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CN(CC1=CC=C(Cl)S1)C(=O)CCC1=NN=N[N-]1	REAL250004676686	1	29	-1.0	-41.30	283.01	4.55	-36.75
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CN(CC1=CC2=CC=CC=C2C=C1)C(=O)CCC1=NN=N[N-]1	REAL250004676688	1	38	-1.0	-43.29	320.61	7.07	-36.22
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CN(CCOC1=CC=CC=C1)C(=O)CCC1=NN=N[N-]1	REAL250004676689	1	36	-1.0	-40.61	303.41	4.51	-36.10
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CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(Cl)C=C1	REAL250004676700	0	32	-1.0	-38.73	291.80	4.05	-34.68
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(Cl)C=C1	REAL250004676700	1	32	-1.0	-38.75	291.86	4.07	-34.68
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CC(C)C1=CC=C(CN(C)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004676703	0	41	-1.0	-41.01	335.00	6.74	-34.27
CC(C)C1=CC=C(CN(C)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004676703	1	41	-1.0	-41.01	335.06	6.75	-34.26
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C=C1	REAL250004676705	0	32	-1.0	-39.14	281.47	3.60	-35.54
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1	REAL250004676705	1	32	-1.0	-39.16	281.53	3.61	-35.55
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O=C(CCC1=NN=N[N-]1)NCCC1=CC=CS1	REAL250004676709	1	29	-1.0	-40.02	269.37	2.57	-37.45
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CC(C)C1=CC=C(CCNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004676713	0	41	-1.0	-40.07	339.31	5.40	-34.67
CC(C)C1=CC=C(CCNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004676713	1	41	-1.0	-40.08	339.37	5.41	-34.67
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COC(=O)CCCCCNC(=O)CCC1=N[N-]N=N1	REAL250004676716	0	37	-1.0	-43.24	317.63	2.82	-40.42
COC(=O)CCCCCNC(=O)CCC1=NN=N[N-]1	REAL250004676716	1	37	-1.0	-43.19	317.69	2.83	-40.36
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C=C1F	REAL250004676717	0	32	-1.0	-39.94	285.95	3.70	-36.24
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1F	REAL250004676717	1	32	-1.0	-39.91	286.01	3.71	-36.20
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C(F)=C1	REAL250004676718	0	32	-1.0	-40.26	287.82	3.65	-36.61
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C(F)=C1	REAL250004676718	1	32	-1.0	-40.24	287.88	3.67	-36.57
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CC1=C(NC(=O)CCC2=N[N-]N=N2)C=CC=C1[N+](=O)[O-]	REAL250004676720	0	31	-1.0	-38.83	272.67	3.99	-34.84
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CCCCOCCCNC(=O)CCC1=N[N-]N=N1	REAL250004676722	0	38	-1.0	-39.23	317.70	2.06	-37.17
CCCCOCCCNC(=O)CCC1=NN=N[N-]1	REAL250004676722	1	38	-1.0	-39.24	317.76	2.08	-37.16
CC1CCCC(NC(=O)CCC2=N[N-]N=N2)C1C	REAL250004676723	0	38	-1.0	-38.58	292.05	4.11	-34.47
CC1CCCC(NC(=O)CCC2=NN=N[N-]2)C1C	REAL250004676723	1	38	-1.0	-38.56	292.11	4.13	-34.43
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CC1=CC(C)=C([N+](=O)[O-])C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004676725	0	34	-1.0	-47.07	293.18	4.60	-42.47
CC1=CC(C)=C([N+](=O)[O-])C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004676725	1	34	-1.0	-47.05	293.23	4.61	-42.44
CC1=CC=C(Cl)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004676726	0	29	-1.0	-40.56	267.05	4.00	-36.56
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COC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(OC)=C1	REAL250004676728	0	34	-1.0	-40.73	289.81	1.27	-39.46
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CN(CC1=C(F)C=CC=C1Cl)C(=O)CCC1=N[N-]N=N1	REAL250004676763	0	32	-1.0	-39.81	284.23	5.15	-34.66
CN(CC1=C(F)C=CC=C1Cl)C(=O)CCC1=NN=N[N-]1	REAL250004676763	1	32	-1.0	-39.81	284.29	5.17	-34.64
CN(C)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004676764	0	33	-1.0	-41.03	280.26	2.42	-38.61
CN(C)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004676764	1	33	-1.0	-41.04	280.32	2.44	-38.60
COC(=O)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004676765	0	32	-1.0	-40.88	286.49	3.24	-37.64
COC(=O)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004676765	1	32	-1.0	-40.86	286.54	3.24	-37.62
CC(=O)N1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004676766	0	33	-1.0	-43.62	269.78	1.69	-41.93
CC(=O)N1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004676766	1	33	-1.0	-43.63	269.84	1.71	-41.92
CC(C)(C)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004676767	0	38	-1.0	-39.72	307.66	4.90	-34.82
CC(C)(C)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004676767	1	38	-1.0	-39.70	307.71	4.91	-34.79
CC(=O)NC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004676768	0	33	-1.0	-43.28	287.93	1.47	-41.81
CC(=O)NC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004676768	1	33	-1.0	-43.32	287.99	1.49	-41.83
CC1=C(Cl)C=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004676769	0	29	-1.0	-37.89	263.34	3.86	-34.03
CC1=C(Cl)C=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004676769	1	29	-1.0	-37.89	263.40	3.87	-34.02
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CCOC(=O)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004676773	0	38	-1.0	-42.65	311.79	4.38	-38.27
CCOC(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004676773	1	38	-1.0	-42.69	311.84	4.40	-38.29
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O=C(CCC1=NN=N[N-]1)NNC(=O)C1=CC=CC=C1	REAL250004676774	1	30	-1.0	-41.25	270.45	1.42	-39.83
CCOC(=O)N1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004676775	0	37	-1.0	-40.83	305.09	2.51	-38.32
CCOC(=O)N1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004676775	1	37	-1.0	-40.80	305.15	2.53	-38.27
COC1=CC=C(CCNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004676776	0	36	-1.0	-41.72	308.59	2.77	-38.95
COC1=CC=C(CCNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004676776	1	36	-1.0	-41.71	308.65	2.78	-38.93
CC(CCC1=CC=CC=C1)NC(=O)CCC1=N[N-]N=N1	REAL250004676777	0	38	-1.0	-40.02	320.33	5.24	-34.78
CC(CCC1=CC=CC=C1)NC(=O)CCC1=NN=N[N-]1	REAL250004676777	1	38	-1.0	-40.00	320.39	5.26	-34.74
O=C(CCC1=N[N-]N=N1)NC1=CC=C(F)C=C1F	REAL250004676778	0	26	-1.0	-36.59	243.03	2.76	-33.83
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CC(=O)C1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004676779	0	31	-1.0	-50.03	272.01	2.97	-47.06
CC(=O)C1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004676779	1	31	-1.0	-50.00	272.07	2.99	-47.01
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O=C(CCC1=NN=N[N-]1)NCCCN1CCOCC1	REAL250004676780	1	38	-1.0	-40.21	307.57	-1.05	-41.26
CN(CC1=CC=C(Cl)C=C1)C(=O)CCC1=N[N-]N=N1	REAL250004676781	0	32	-1.0	-40.49	291.51	5.33	-35.16
CN(CC1=CC=C(Cl)C=C1)C(=O)CCC1=NN=N[N-]1	REAL250004676781	1	32	-1.0	-40.50	291.56	5.34	-35.16
CN(CC1=CC=CC=C1Cl)C(=O)CCC1=N[N-]N=N1	REAL250004676782	0	32	-1.0	-42.30	281.79	5.22	-37.08
CN(CC1=CC=CC=C1Cl)C(=O)CCC1=NN=N[N-]1	REAL250004676782	1	32	-1.0	-42.33	281.85	5.23	-37.10
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O=C(CCC1=NN=N[N-]1)NCC1=CC=CC=C1Cl	REAL250004676783	1	29	-1.0	-40.09	272.05	3.16	-36.93
O=C(CCC1=N[N-]N=N1)NC1=CC=C(F)C(F)=C1	REAL250004676784	0	26	-1.0	-37.79	244.21	2.70	-35.09
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COC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1OC	REAL250004676785	0	34	-1.0	-41.74	290.51	1.78	-39.96
COC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1OC	REAL250004676785	1	34	-1.0	-41.73	290.57	1.79	-39.94
O=C(CCC1=N[N-]N=N1)NC1=CC=C2OCOC2=C1	REAL250004676786	0	29	-1.0	-43.64	257.86	1.22	-42.42
O=C(CCC1=NN=N[N-]1)NC1=CC=C2OCOC2=C1	REAL250004676786	1	29	-1.0	-43.66	257.92	1.24	-42.42
O=C(CCC1=N[N-]N=N1)NC1=CC=C(SC(F)F)C=C1	REAL250004676787	0	30	-1.0	-42.23	281.58	3.83	-38.40
O=C(CCC1=NN=N[N-]1)NC1=CC=C(SC(F)F)C=C1	REAL250004676787	1	30	-1.0	-42.25	281.64	3.85	-38.40
CC(=O)NC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004676788	0	33	-1.0	-44.91	287.61	1.48	-43.43
CC(=O)NC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004676788	1	33	-1.0	-44.92	287.67	1.50	-43.42
O=C(CCC1=N[N-]N=N1)NC1=CC=C2OCCOC2=C1	REAL250004676789	0	32	-1.0	-41.52	276.30	1.72	-39.80
O=C(CCC1=NN=N[N-]1)NC1=CC=C2OCCOC2=C1	REAL250004676789	1	32	-1.0	-41.50	276.36	1.73	-39.77
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CCCC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004676987	0	35	-1.0	-39.28	291.03	4.98	-34.30
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CN(CC1=NC2=CC=CC=C2N1)C(=O)CCC1=N[N-]N=N1	REAL250004677097	0	35	-1.0	-42.00	302.00	3.59	-38.41
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CN(C(=O)CCC1=N[N-]N=N1)C1CCCC2=CC=CC=C21	REAL250004677100	0	39	-1.0	-40.92	310.03	6.80	-34.12
CN(C(=O)CCC1=NN=N[N-]1)C1CCCC2=CC=CC=C21	REAL250004677100	1	39	-1.0	-40.93	310.09	6.82	-34.11
CCCN(CC1=CC=C(C)C=C1)C(=O)CCC1=N[N-]N=N1	REAL250004677101	0	41	-1.0	-40.94	337.65	7.15	-33.79
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CCCN(CC1=CC=C(F)C=C1)C(=O)CCC1=NN=N[N-]1	REAL250004677267	1	38	-1.0	-40.87	322.71	6.56	-34.31
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CC(C1=CC=CC=C1Cl)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004677272	0	35	-1.0	-42.79	301.73	5.54	-37.25
CC(C1=CC=CC=C1Cl)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004677272	1	35	-1.0	-42.76	301.79	5.56	-37.20
CN(CC1=CC=C(C#N)C=C1)C(=O)CCC1=N[N-]N=N1	REAL250004677273	0	33	-1.0	-42.65	295.59	5.20	-37.45
CN(CC1=CC=C(C#N)C=C1)C(=O)CCC1=NN=N[N-]1	REAL250004677273	1	33	-1.0	-42.65	295.65	5.21	-37.44
CC1=CC=CC=C1C(C)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004677274	0	38	-1.0	-39.67	303.75	5.68	-33.99
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CC(C1=CC(F)=CC=C1F)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004677276	0	35	-1.0	-41.94	300.95	5.25	-36.69
CC(C1=CC(F)=CC=C1F)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004677276	1	35	-1.0	-41.94	301.00	5.26	-36.68
COC1=CC(F)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677277	0	30	-1.0	-38.75	266.73	2.06	-36.69
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CCN(CC)C(=O)CCCNC(=O)CCC1=N[N-]N=N1	REAL250004677278	0	41	-1.0	-44.32	338.34	2.65	-41.67
CCN(CC)C(=O)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004677278	1	41	-1.0	-44.33	338.39	2.67	-41.66
CC(C)C(CNC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004677279	0	41	-1.0	-38.98	332.51	5.10	-33.88
CC(C)C(CNC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004677279	1	41	-1.0	-39.02	332.56	5.11	-33.91
CN1C=NN=C1C1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677281	0	35	-1.0	-49.97	301.67	5.38	-44.59
CN1C=NN=C1C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677281	1	35	-1.0	-49.97	301.72	5.40	-44.57
CC1=NNC=C1CCCNC(=O)CCC1=N[N-]N=N1	REAL250004677282	0	35	-1.0	-43.02	301.16	1.27	-41.75
CC1=NNC=C1CCCNC(=O)CCC1=NN=N[N-]1	REAL250004677282	1	35	-1.0	-42.99	301.21	1.29	-41.70
CC(NC(=O)CCC1=N[N-]N=N1)C1=NC2=CC=CC=C2N1	REAL250004677284	0	35	-1.0	-42.56	303.33	2.32	-40.24
CC(NC(=O)CCC1=NN=N[N-]1)C1=NC2=CC=CC=C2N1	REAL250004677284	1	35	-1.0	-42.59	303.39	2.34	-40.25
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CCC1CCCCC1NC(=O)CCC1=N[N-]N=N1	REAL250004677287	0	38	-1.0	-38.76	293.26	4.25	-34.51
CCC1CCCCC1NC(=O)CCC1=NN=N[N-]1	REAL250004677287	1	38	-1.0	-38.77	293.32	4.27	-34.50
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CCNC(=O)C1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677292	0	36	-1.0	-45.95	305.28	2.14	-43.81
CCNC(=O)C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677292	1	36	-1.0	-45.98	305.34	2.15	-43.83
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1N1C=NN=N1	REAL250004677294	0	34	-1.0	-43.38	300.47	3.77	-39.61
CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1N1C=NN=N1	REAL250004677294	1	34	-1.0	-43.37	300.41	3.76	-39.61
CC1=CC(C(C)NC(=O)CCC2=N[N-]N=N2)=C(C)S1	REAL250004677295	0	35	-1.0	-38.85	305.36	4.00	-34.85
CC1=CC(C(C)NC(=O)CCC2=NN=N[N-]2)=C(C)S1	REAL250004677295	1	35	-1.0	-38.85	305.41	4.01	-34.84
CN(C)C(=O)C1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677296	0	36	-1.0	-43.71	305.02	2.74	-40.97
CN(C)C(=O)C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677296	1	36	-1.0	-43.71	305.07	2.75	-40.96
NC(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004677297	0	37	-1.0	-43.00	297.70	-2.81	-45.81
NC(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004677297	1	37	-1.0	-43.04	297.76	-2.80	-45.84
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CN(C)C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677298	1	34	-1.0	-39.26	284.82	2.44	-36.82
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CC1CCN(C(=O)CCC2=NN=N[N-]2)C2CCCCC12	REAL250004677302	1	42	-1.0	-39.08	308.52	5.57	-33.51
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CCCOC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677304	0	36	-1.0	-43.33	304.62	3.59	-39.74
CCCOC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677304	1	36	-1.0	-43.32	304.67	3.61	-39.71
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CN(C)C1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004677312	0	36	-1.0	-41.61	306.79	2.42	-39.19
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CCOCC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004677314	0	39	-1.0	-40.00	334.50	3.40	-36.60
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COC1=CC=NC(NNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004677315	0	30	-1.0	-40.57	272.82	0.37	-40.20
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COC(=O)CC1C(=O)NCCN1C(=O)CCC1=N[N-]N=N1	REAL250004677316	0	36	-1.0	-44.01	295.12	0.78	-43.23
COC(=O)CC1C(=O)NCCN1C(=O)CCC1=NN=N[N-]1	REAL250004677316	1	36	-1.0	-44.04	295.18	0.80	-43.24
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COCCOC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004677330	0	37	-1.0	-43.12	316.49	2.07	-41.05
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CNC(=O)CC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677331	0	36	-1.0	-45.46	309.70	1.73	-43.73
CNC(=O)CC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677331	1	36	-1.0	-45.52	309.76	1.74	-43.78
COC1=CC=C(OCCNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004677332	0	37	-1.0	-42.34	316.98	1.60	-40.74
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CNC(=O)C1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1C	REAL250004677333	0	36	-1.0	-43.36	299.84	1.72	-41.64
CNC(=O)C1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1C	REAL250004677333	1	36	-1.0	-43.39	299.90	1.74	-41.65
CC1=NN=NN1C1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677334	0	34	-1.0	-53.68	299.15	2.59	-51.09
CC1=NN=NN1C1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677334	1	34	-1.0	-53.70	299.21	2.61	-51.09
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O=C(CCC1=NN=N[N-]1)NCCCC1CCCCC1	REAL250004677335	1	41	-1.0	-38.62	321.43	4.43	-34.19
COC(=O)CCCCCCNC(=O)CCC1=N[N-]N=N1	REAL250004677337	0	40	-1.0	-44.01	339.13	3.60	-40.41
COC(=O)CCCCCCNC(=O)CCC1=NN=N[N-]1	REAL250004677337	1	40	-1.0	-43.98	339.19	3.61	-40.37
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CCC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)S1	REAL250004677339	0	32	-1.0	-38.60	291.18	3.37	-35.23
CCC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)S1	REAL250004677339	1	32	-1.0	-38.63	291.24	3.38	-35.25
NC(=O)CC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677340	0	33	-1.0	-46.01	286.85	0.20	-45.81
NC(=O)CC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677340	1	33	-1.0	-46.04	286.91	0.23	-45.81
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CS(=O)(=O)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004677342	0	31	-1.0	-47.95	288.24	-1.77	-49.72
CS(=O)(=O)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004677342	1	31	-1.0	-47.93	288.19	-1.78	-49.71
CC1=CC(NC(=O)CN(C)C(=O)CCC2=N[N-]N=N2)=NO1	REAL250004677343	0	35	-1.0	-47.67	305.73	2.62	-45.05
CC1=CC(NC(=O)CN(C)C(=O)CCC2=NN=N[N-]2)=NO1	REAL250004677343	1	35	-1.0	-47.63	305.79	2.63	-45.00
CC(C)CC(NC(=O)CCC1=N[N-]N=N1)C(=O)N(C)C	REAL250004677346	0	41	-1.0	-41.82	319.57	2.43	-39.39
CC(C)CC(NC(=O)CCC1=NN=N[N-]1)C(=O)N(C)C	REAL250004677346	1	41	-1.0	-41.78	319.62	2.45	-39.33
CC1=CC=C(SCCNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004677347	0	36	-1.0	-40.63	319.29	4.59	-36.04
CC1=CC=C(SCCNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004677347	1	36	-1.0	-40.64	319.34	4.60	-36.04
CC(C)C(=O)NC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004677351	0	42	-1.0	-43.10	335.17	2.66	-40.44
CC(C)C(=O)NC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004677351	1	42	-1.0	-43.07	335.23	2.67	-40.40
CCCC(=O)NC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004677352	0	42	-1.0	-43.29	337.05	2.74	-40.55
CCCC(=O)NC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004677352	1	42	-1.0	-43.34	337.11	2.75	-40.59
CC(CNC(=O)CCC1=N[N-]N=N1)N(C)C1=CC=CC=C1	REAL250004677353	0	40	-1.0	-39.54	324.09	4.16	-35.38
CC(CNC(=O)CCC1=NN=N[N-]1)N(C)C1=CC=CC=C1	REAL250004677353	1	40	-1.0	-39.56	324.15	4.17	-35.39
CC1(C)OC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2O1	REAL250004677354	0	35	-1.0	-40.55	299.70	2.85	-37.70
CC1(C)OC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2O1	REAL250004677354	1	35	-1.0	-40.54	299.76	2.87	-37.67
CC1=CC(N(C)C)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677355	0	37	-1.0	-41.39	302.81	3.88	-37.51
CC1=CC(N(C)C)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677355	1	37	-1.0	-41.41	302.86	3.90	-37.51
CC1=NC=C2CN(C(=O)CCC3=N[N-]N=N3)CCC2=N1	REAL250004677356	0	34	-1.0	-41.06	285.60	2.93	-38.13
CC1=NC=C2CN(C(=O)CCC3=NN=N[N-]3)CCC2=N1	REAL250004677356	1	34	-1.0	-41.05	285.66	2.95	-38.10
CC(CN1CCOCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004677357	0	38	-1.0	-40.52	306.49	-0.76	-41.28
CC(CN1CCOCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004677357	1	38	-1.0	-40.51	306.55	-0.74	-41.25
CN(CCCNC(=O)CCC1=N[N-]N=N1)CC(F)(F)F	REAL250004677358	0	36	-1.0	-41.04	310.41	0.64	-40.40
CN(CCCNC(=O)CCC1=NN=N[N-]1)CC(F)(F)F	REAL250004677358	1	36	-1.0	-41.06	310.47	0.66	-40.40
CC(=O)N1CCN(CCNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004677359	0	41	-1.0	-44.44	328.57	-0.59	-45.03
CC(=O)N1CCN(CCNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004677359	1	41	-1.0	-44.42	328.63	-0.58	-45.00
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O=C(CCC1=NN=N[N-]1)N1CCC(C2=CC=CC=C2)CC1	REAL250004677362	1	39	-1.0	-39.95	312.82	6.30	-33.65
CC(=O)NC1=CC=C(C)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677363	0	36	-1.0	-43.12	306.39	2.38	-40.74
CC(=O)NC1=CC=C(C)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677363	1	36	-1.0	-43.14	306.45	2.39	-40.75
CCCCN(CCCC)C(=O)CCC1=N[N-]N=N1	REAL250004677364	0	40	-1.0	-39.57	321.73	5.80	-33.77
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CC1=CC(C)=C(NC(=O)CCC2=NN=N[N-]2)C(C)=C1	REAL250004677558	1	35	-1.0	-39.74	289.61	4.85	-34.89
CCC1=CC=CC(C)=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677559	0	35	-1.0	-39.27	288.60	5.00	-34.27
CCC1=CC=CC(C)=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677559	1	35	-1.0	-39.26	288.66	5.02	-34.24
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O=C(CCC1=NN=N[N-]1)NC1=CC=CC=C1C(F)(F)F	REAL250004677560	1	29	-1.0	-38.99	266.44	3.88	-35.11
CCC(NC(=O)CCC1=N[N-]N=N1)C1=CC=CS1	REAL250004677561	0	32	-1.0	-38.13	280.53	3.23	-34.90
CCC(NC(=O)CCC1=NN=N[N-]1)C1=CC=CS1	REAL250004677561	1	32	-1.0	-38.13	280.59	3.24	-34.89
CC1=NOC(C2CCCN(C(=O)CCC3=N[N-]N=N3)C2)=N1	REAL250004677562	0	37	-1.0	-42.01	307.67	2.00	-40.01
CC1=NOC(C2CCCN(C(=O)CCC3=NN=N[N-]3)C2)=N1	REAL250004677562	1	37	-1.0	-42.00	307.73	2.01	-39.99
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CCC1CCC(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004677566	0	41	-1.0	-38.33	318.75	4.36	-33.97
CCC1CCC(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004677566	1	41	-1.0	-38.35	318.81	4.38	-33.97
CCC(C)NC(=O)CCNC(=O)CCC1=N[N-]N=N1	REAL250004677567	0	38	-1.0	-47.17	320.03	0.58	-46.59
CCC(C)NC(=O)CCNC(=O)CCC1=NN=N[N-]1	REAL250004677567	1	38	-1.0	-47.18	320.09	0.59	-46.59
O=CN1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004677568	0	33	-1.0	-42.26	270.64	2.54	-39.72
O=CN1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004677568	1	33	-1.0	-42.32	270.70	2.56	-39.76
O=C(CCC1=N[N-]N=N1)N1CCCC1C1CCCC1	REAL250004677569	0	39	-1.0	-41.21	294.62	5.32	-35.89
O=C(CCC1=NN=N[N-]1)N1CCCC1C1CCCC1	REAL250004677569	1	39	-1.0	-41.20	294.68	5.34	-35.86
COC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004677570	0	33	-1.0	-41.20	281.34	2.61	-38.59
COC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004677570	1	33	-1.0	-41.22	281.40	2.63	-38.59
CC1=NOC(C2CCN(C(=O)CCC3=N[N-]N=N3)CC2)=N1	REAL250004677572	0	37	-1.0	-42.69	307.67	2.01	-40.68
CC1=NOC(C2CCN(C(=O)CCC3=NN=N[N-]3)CC2)=N1	REAL250004677572	1	37	-1.0	-42.70	307.72	2.02	-40.68
CC1=CC=CC=C1OCCNC(=O)CCC1=N[N-]N=N1	REAL250004677573	0	36	-1.0	-41.08	307.56	3.06	-38.02
CC1=CC=CC=C1OCCNC(=O)CCC1=NN=N[N-]1	REAL250004677573	1	36	-1.0	-41.08	307.61	3.08	-38.00
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O=C(CCC1=N[N-]N=N1)NC1=CC=CC=C1CN1C=NC=N1	REAL250004677574	1	35	-1.0	-46.44	304.40	5.99	-40.45
CC1=CC=CC(OCC(C)NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677575	0	39	-1.0	-40.28	327.84	3.87	-36.41
CC1=CC=CC(OCC(C)NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677575	1	39	-1.0	-40.24	327.89	3.89	-36.35
CCN(C(=O)CCC1=N[N-]N=N1)C1=CC(C)=CC(C)=C1	REAL250004677576	0	38	-1.0	-40.78	315.93	6.47	-34.31
CCN(C(=O)CCC1=NN=N[N-]1)C1=CC(C)=CC(C)=C1	REAL250004677576	1	38	-1.0	-40.79	315.99	6.48	-34.31
COC(=O)CC1=CSC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004677577	0	31	-1.0	-44.14	292.15	2.22	-41.92
COC(=O)CC1=CSC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004677577	1	31	-1.0	-44.11	292.21	2.24	-41.87
CC1=NN(CCC#N)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677578	0	33	-1.0	-43.05	296.46	3.19	-39.86
CC1=NN(CCC#N)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677578	1	33	-1.0	-43.05	296.51	3.21	-39.84
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O=C(CCC1=NN=N[N-]1)N(CC1=CC=NC=C1)C1CC1	REAL250004677579	1	35	-1.0	-41.46	293.07	4.37	-37.09
CC(C)C1=CSC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004677580	0	31	-1.0	-37.85	277.16	2.60	-35.25
CC(C)C1=CSC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004677580	1	31	-1.0	-37.82	277.22	2.61	-35.21
O=C(CCC1=N[N-]N=N1)NC1=NNC(C2=CC=CC=N2)=N1	REAL250004677581	0	31	-1.0	-45.89	284.58	3.30	-42.59
O=C(CCC1=NN=N[N-]1)NC1=NNC(C2=CC=CC=N2)=N1	REAL250004677581	1	31	-1.0	-45.84	284.64	3.32	-42.52
O=C(CCC1=N[N-]N=N1)NC1=NC(C2CC2)=CS1	REAL250004677582	0	29	-1.0	-38.06	266.81	2.80	-35.26
O=C(CCC1=NN=N[N-]1)NC1=NC(C2CC2)=CS1	REAL250004677582	1	29	-1.0	-38.05	266.87	2.81	-35.24
COC(=O)C1(NC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004677583	0	35	-1.0	-40.45	286.03	3.04	-37.41
COC(=O)C1(NC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004677583	1	35	-1.0	-40.47	286.09	3.06	-37.41
O=C(CCC1=N[N-]N=N1)NC(C1=CC=CC=C1)C(F)(F)F	REAL250004677584	0	32	-1.0	-39.58	289.59	3.84	-35.74
O=C(CCC1=NN=N[N-]1)NC(C1=CC=CC=C1)C(F)(F)F	REAL250004677584	1	32	-1.0	-39.58	289.65	3.86	-35.72
CCCC(C)(NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004677585	0	37	-1.0	-42.95	303.54	2.45	-40.50
CCCC(C)(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004677585	1	37	-1.0	-42.93	303.60	2.46	-40.47
CCN(CCC1=CC=CC=N1)C(=O)CCC1=N[N-]N=N1	REAL250004677586	0	37	-1.0	-41.07	307.30	4.60	-36.47
CCN(CCC1=CC=CC=N1)C(=O)CCC1=NN=N[N-]1	REAL250004677586	1	37	-1.0	-41.03	307.36	4.62	-36.41
O=C(CCC1=N[N-]N=N1)N(C1CC1)C1CCCCC1	REAL250004677587	0	39	-1.0	-39.37	298.98	5.66	-33.71
O=C(CCC1=NN=N[N-]1)N(C1CC1)C1CCCCC1	REAL250004677587	1	39	-1.0	-39.38	299.04	5.68	-33.70
CCOC1=CC=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004677588	0	36	-1.0	-41.12	307.88	2.96	-38.16
CCOC1=CC=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004677588	1	36	-1.0	-41.14	307.93	2.98	-38.16
CCCCOC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677589	0	39	-1.0	-43.30	326.12	4.37	-38.93
CCCCOC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677589	1	39	-1.0	-43.24	326.17	4.39	-38.85
O=C(CCC1=NN=N[N-]1)NCC1=CC=CN=C1N1C=CC=N1	REAL250004677590	0	35	-1.0	-44.88	306.81	4.09	-40.79
O=C(CCC1=N[N-]N=N1)NCC1=CC=CN=C1N1C=CC=N1	REAL250004677590	1	35	-1.0	-44.90	306.76	4.07	-40.83
CC(NC(=O)CCC1=N[N-]N=N1)C1=NN=C2CCCN21	REAL250004677591	0	35	-1.0	-46.01	298.36	2.87	-43.14
CC(NC(=O)CCC1=NN=N[N-]1)C1=NN=C2CCCN21	REAL250004677591	1	35	-1.0	-45.99	298.42	2.88	-43.11
CCCCN(CC(F)(F)F)C(=O)CCC1=N[N-]N=N1	REAL250004677592	0	34	-1.0	-40.54	292.31	4.51	-36.03
CCCCN(CC(F)(F)F)C(=O)CCC1=NN=N[N-]1	REAL250004677592	1	34	-1.0	-40.58	292.37	4.53	-36.05
C=CCN(C(=O)CCC1=N[N-]N=N1)C1CCS(=O)(=O)C1	REAL250004677593	0	36	-1.0	-46.60	306.05	1.12	-45.48
C=CCN(C(=O)CCC1=NN=N[N-]1)C1CCS(=O)(=O)C1	REAL250004677593	1	36	-1.0	-46.62	306.10	1.13	-45.49
CCCN(CC(=O)N(C)C)C(=O)CCC1=N[N-]N=N1	REAL250004677594	0	38	-1.0	-47.47	314.24	3.30	-44.17
CCCN(CC(=O)N(C)C)C(=O)CCC1=NN=N[N-]1	REAL250004677594	1	38	-1.0	-47.53	314.30	3.31	-44.22
CCCCC1=NN=C(NC(=O)CCC2=N[N-]N=N2)S1	REAL250004677595	1	33	-1.0	-45.51	299.44	3.00	-42.51
CCCCCC1=NN=C(NC(=O)CCC2=N[N-]N=N2)S1	REAL250004677596	1	36	-1.0	-45.40	320.94	3.79	-41.61
CCC(CC)C1=NN=C(NC(=O)CCC2=N[N-]N=N2)S1	REAL250004677597	1	36	-1.0	-45.41	315.76	3.36	-42.05
CCCC1=NN=C(NC(=O)CCC2=N[N-]N=N2)S1	REAL250004677598	1	30	-1.0	-45.53	277.94	2.21	-43.32
CC(C)C1=NN=C(NC(=O)CCC2=N[N-]N=N2)S1	REAL250004677599	1	30	-1.0	-45.59	277.27	2.06	-43.53
CC(C)(C)C1=NN=C(NC(=O)CCC2=NN=N[N-]2)S1	REAL250004677602	1	33	-1.0	-45.82	295.56	2.56	-43.26
CC(CC1=CSC=C1)NC(=O)CCC1=N[N-]N=N1	REAL250004677604	0	32	-1.0	-40.66	288.17	3.38	-37.28
CC(CC1=CSC=C1)NC(=O)CCC1=NN=N[N-]1	REAL250004677604	1	32	-1.0	-40.70	288.23	3.39	-37.31
CC1=CC=CC(C2CCCN2C(=O)CCC2=N[N-]N=N2)=C1	REAL250004677605	0	39	-1.0	-41.57	320.63	6.80	-34.77
CC1=CC=CC(C2CCCN2C(=O)CCC2=NN=N[N-]2)=C1	REAL250004677605	1	39	-1.0	-41.56	320.69	6.82	-34.74
NC(=O)CN1C=CC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004677606	0	30	-1.0	-52.99	270.62	-1.57	-54.56
NC(=O)CN1C=CC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004677606	1	30	-1.0	-52.99	270.57	-1.59	-54.58
C=CCN(CC1=CC=CC=C1F)C(=O)CCC1=N[N-]N=N1	REAL250004677607	0	36	-1.0	-45.10	308.11	6.33	-38.77
C=CCN(CC1=CC=CC=C1F)C(=O)CCC1=NN=N[N-]1	REAL250004677607	1	36	-1.0	-45.10	308.18	6.34	-38.76
CC1=CC2=NC(CNC(=O)CCC3=N[N-]N=N3)=CN2C=C1	REAL250004677609	0	35	-1.0	-45.96	305.99	3.85	-42.11
CC1=CC2=NC(CNC(=O)CCC3=NN=N[N-]3)=CN2C=C1	REAL250004677609	1	35	-1.0	-45.94	306.05	3.87	-42.07
CC(CC1=CC=CC=C1F)NC(=O)CCC1=N[N-]N=N1	REAL250004677610	0	35	-1.0	-42.03	304.91	4.38	-37.65
CC(CC1=CC=CC=C1F)NC(=O)CCC1=NN=N[N-]1	REAL250004677610	1	35	-1.0	-42.02	304.96	4.40	-37.62
O=C(CCC1=N[N-]N=N1)NCC1=CC=CC2=C1OCO2	REAL250004677611	0	32	-1.0	-42.62	283.60	1.35	-41.27
O=C(CCC1=NN=N[N-]1)NCC1=CC=CC2=C1OCO2	REAL250004677611	1	32	-1.0	-42.64	283.66	1.36	-41.28
O=C(CCC1=N[N-]N=N1)NCCC1=CC=C([N+](=O)[O-])C=C1	REAL250004677612	0	34	-1.0	-44.29	307.30	4.14	-40.15
O=C(CCC1=NN=N[N-]1)NCCC1=CC=C([N+](=O)[O-])C=C1	REAL250004677612	1	34	-1.0	-44.30	307.36	4.15	-40.15
CC(COC1=CC=CC(F)=C1)NC(=O)CCC1=N[N-]N=N1	REAL250004677613	0	36	-1.0	-41.23	312.84	3.26	-37.97
CC(COC1=CC=CC(F)=C1)NC(=O)CCC1=NN=N[N-]1	REAL250004677613	1	36	-1.0	-41.23	312.90	3.28	-37.95
COC(CNC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004677614	0	36	-1.0	-40.77	310.92	2.55	-38.22
COC(CNC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004677614	1	36	-1.0	-40.76	310.98	2.56	-38.20
CN(CC1CCCCO1)C(=O)CCC1=N[N-]N=N1	REAL250004677615	0	36	-1.0	-42.85	288.49	3.48	-39.37
CN(CC1CCCCO1)C(=O)CCC1=NN=N[N-]1	REAL250004677615	1	36	-1.0	-42.87	288.55	3.50	-39.37
CN(C(=O)CCC1=N[N-]N=N1)C1=CC=C(C(C)(C)C)C=C1	REAL250004677616	0	41	-1.0	-40.07	329.83	6.63	-33.44
CN(C(=O)CCC1=NN=N[N-]1)C1=CC=C(C(C)(C)C)C=C1	REAL250004677616	1	41	-1.0	-40.14	329.88	6.64	-33.50
CCCN(CC1CCCCC1)C(=O)CCC1=N[N-]N=N1	REAL250004677617	0	44	-1.0	-39.68	334.78	6.65	-33.03
CCCN(CC1CCCCC1)C(=O)CCC1=NN=N[N-]1	REAL250004677617	1	44	-1.0	-39.66	334.84	6.66	-33.00
COC1=CC=C(CCCNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004677618	0	39	-1.0	-41.30	330.09	3.55	-37.75
COC1=CC=C(CCCNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004677618	1	39	-1.0	-41.30	330.15	3.56	-37.74
CCCCOC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004677619	0	39	-1.0	-40.52	325.18	4.50	-36.02
CCCCOC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004677619	1	39	-1.0	-40.50	325.24	4.52	-35.98
CS(=O)(=O)CCCNC(=O)CCC1=N[N-]N=N1	REAL250004677620	0	31	-1.0	-49.48	282.81	-2.01	-51.49
CS(=O)(=O)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004677620	1	31	-1.0	-49.46	282.87	-2.00	-51.46
CN(CC1=CC=CC(C(N)=O)=C1)C(=O)CCC1=N[N-]N=N1	REAL250004677621	0	36	-1.0	-44.26	309.30	1.58	-42.68
CN(CC1=CC=CC(C(N)=O)=C1)C(=O)CCC1=NN=N[N-]1	REAL250004677621	1	36	-1.0	-44.30	309.36	1.59	-42.71
O=C(CCC1=N[N-]N=N1)NC1(C2=CC=CC=C2)CCC1	REAL250004677622	0	36	-1.0	-41.20	294.89	4.65	-36.55
O=C(CCC1=NN=N[N-]1)NC1(C2=CC=CC=C2)CCC1	REAL250004677622	1	36	-1.0	-41.24	294.95	4.67	-36.57
COCCN(CC1=CC=CC=N1)C(=O)CCC1=N[N-]N=N1	REAL250004677623	0	38	-1.0	-42.59	319.59	3.33	-39.26
COCCN(CC1=CC=CC=N1)C(=O)CCC1=NN=N[N-]1	REAL250004677623	1	38	-1.0	-42.56	319.65	3.35	-39.21
CCCN(CC(=O)NC)C(=O)CCC1=N[N-]N=N1	REAL250004677624	0	35	-1.0	-47.38	295.83	1.36	-46.02
CCCN(CC(=O)NC)C(=O)CCC1=NN=N[N-]1	REAL250004677624	1	35	-1.0	-47.35	295.88	1.37	-45.98
NC(=O)CC1=CSC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004677625	0	29	-1.0	-47.25	274.36	-1.70	-48.95
NC(=O)CC1=CSC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004677625	1	29	-1.0	-47.21	274.42	-1.69	-48.90
CCCCCCCCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004677626	0	46	-1.0	-39.51	366.26	7.25	-32.26
CCCCCCCCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004677626	1	46	-1.0	-39.52	366.32	7.27	-32.25
O=C(CCC1=N[N-]N=N1)NCCOC1CCCCC1	REAL250004677627	0	39	-1.0	-39.78	315.03	2.41	-37.37
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CC(C)(C)OC(=O)NCCNC(=O)CCC1=NN=N[N-]1	REAL250004677789	1	39	-1.0	-41.98	324.25	-0.54	-42.52
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CC(C)CC1=NN(C)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677793	0	38	-1.0	-40.60	312.40	4.16	-36.44
CC(C)CC1=NN(C)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677793	1	38	-1.0	-40.62	312.46	4.18	-36.44
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CC(COCC(F)(F)F)NC(=O)CCC1=NN=N[N-]1	REAL250004677794	1	32	-1.0	-41.90	291.71	1.14	-40.76
CC(C)N(CC1=CC=CC=C1F)C(=O)CCC1=N[N-]N=N1	REAL250004677795	0	38	-1.0	-44.88	304.96	5.98	-38.90
CC(C)N(CC1=CC=CC=C1F)C(=O)CCC1=NN=N[N-]1	REAL250004677795	1	38	-1.0	-44.86	305.02	6.00	-38.86
CC(C)N(CC1=CC=C(C#N)C=C1)C(=O)CCC1=N[N-]N=N1	REAL250004677796	0	39	-1.0	-42.28	324.17	6.35	-35.93
CC(C)N(CC1=CC=C(C#N)C=C1)C(=O)CCC1=NN=N[N-]1	REAL250004677796	1	39	-1.0	-42.30	324.23	6.36	-35.94
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CC(=O)NCC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004677797	1	39	-1.0	-42.55	315.30	1.88	-40.67
CCOC1=CC=CC(C(C)NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677798	0	39	-1.0	-40.84	326.42	3.75	-37.09
CCOC1=CC=CC(C(C)NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677798	1	39	-1.0	-40.82	326.48	3.76	-37.06
COC1=CC=CC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004677799	0	32	-1.0	-41.43	284.76	-0.67	-42.10
COC1=CC=CC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004677799	1	32	-1.0	-41.43	284.81	-0.65	-42.08
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N#CCCN(CC1=CC=CO1)C(=O)CCC1=N[N-]N=N1	REAL250004677802	0	33	-1.0	-47.31	297.25	4.36	-42.95
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CCN(CC(F)(F)F)C(=O)CCC1=N[N-]N=N1	REAL250004677803	0	28	-1.0	-39.70	251.33	3.06	-36.64
CCN(CC(F)(F)F)C(=O)CCC1=NN=N[N-]1	REAL250004677803	1	28	-1.0	-39.71	251.39	3.08	-36.63
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CCCN1C=CC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C21	REAL250004677804	1	39	-1.0	-44.92	329.14	6.01	-38.91
CCN(C(=O)CCC1=N[N-]N=N1)C1CC(=O)NC1=O	REAL250004677805	0	32	-1.0	-46.53	273.55	-0.38	-46.91
CCN(C(=O)CCC1=NN=N[N-]1)C1CC(=O)NC1=O	REAL250004677805	1	32	-1.0	-46.48	273.61	-0.36	-46.84
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O=C(CCC1=N[N-]N=N1)N1CCCCC1C1=NC=CN1	REAL250004677807	0	36	-1.0	-45.39	289.08	2.68	-42.71
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CC1=NOC(C(C)NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004677808	0	30	-1.0	-39.54	269.50	-0.94	-40.48
CC1=NOC(C(C)NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004677808	1	30	-1.0	-39.53	269.55	-0.92	-40.45
NC(=O)C1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004677810	0	31	-1.0	-42.99	264.37	-1.67	-44.66
NC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004677810	1	31	-1.0	-42.97	264.43	-1.66	-44.63
CN(C)C1=CC=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004677812	0	37	-1.0	-39.65	311.37	2.54	-37.11
CN(C)C1=CC=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004677812	1	37	-1.0	-39.68	311.42	2.55	-37.13
C#CCN(CC1=CC=CO1)C(=O)CCC1=N[N-]N=N1	REAL250004677813	0	31	-1.0	-43.19	283.71	4.44	-38.75
C#CCN(CC1=CC=CO1)C(=O)CCC1=NN=N[N-]1	REAL250004677813	1	31	-1.0	-43.21	283.77	4.45	-38.76
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CCC(CC)(NC(=O)CCC1=N[N-]N=N1)C(N)=O	REAL250004677815	0	35	-1.0	-44.44	279.99	-1.30	-45.74
CCC(CC)(NC(=O)CCC1=NN=N[N-]1)C(N)=O	REAL250004677815	1	35	-1.0	-44.42	280.05	-1.29	-45.71
CC(NC(=O)CCC1=N[N-]N=N1)C(=O)N1CCCC1	REAL250004677816	0	36	-1.0	-41.93	298.91	1.17	-40.76
CC(NC(=O)CCC1=NN=N[N-]1)C(=O)N1CCCC1	REAL250004677816	1	36	-1.0	-41.93	298.96	1.19	-40.74
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CC(C)OC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(F)=C1	REAL250004677821	0	36	-1.0	-38.30	305.60	3.55	-34.75
CC(C)OC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(F)=C1	REAL250004677821	1	36	-1.0	-38.30	305.65	3.56	-34.74
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CC1=CC=CC(C(C)(C)CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004677823	0	41	-1.0	-39.82	328.68	5.20	-34.62
CC1=CC=CC(C(C)(C)CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004677823	1	41	-1.0	-39.86	328.74	5.21	-34.65
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CN(CC1=NN=C2C=CC=CN21)C(=O)CCC1=N[N-]N=N1	REAL250004677828	0	34	-1.0	-56.16	294.84	5.09	-51.07
CN(CC1=NN=C2C=CC=CN21)C(=O)CCC1=NN=N[N-]1	REAL250004677828	1	34	-1.0	-56.12	294.89	5.10	-51.02
CCCN(C(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004677829	0	38	-1.0	-38.93	289.19	4.98	-33.95
CCCN(C(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004677829	1	38	-1.0	-38.94	289.25	4.99	-33.95
CC1=CC(C(C)NC(=O)CCC2=N[N-]N=N2)=C(C)O1	REAL250004677830	0	35	-1.0	-40.23	298.30	3.05	-37.18
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CCCC1CCCCC1NC(=O)CCC1=NN=N[N-]1	REAL250004678130	1	41	-1.0	-38.88	314.80	5.03	-33.85
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CC1(C)COCCN1CCNC(=O)CCC1=N[N-]N=N1	REAL250004678133	0	41	-1.0	-39.61	314.25	-1.02	-40.63
CC1(C)COCCN1CCNC(=O)CCC1=NN=N[N-]1	REAL250004678133	1	41	-1.0	-39.61	314.30	-1.00	-40.61
CC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1N1C=CN=C1	REAL250004678134	0	36	-1.0	-41.46	308.50	5.49	-35.97
CC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1N1C=CN=C1	REAL250004678134	1	36	-1.0	-41.50	308.56	5.51	-35.99
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CCCCN(CCOC)C(=O)CCC1=NN=N[N-]1	REAL250004678144	1	38	-1.0	-39.39	310.32	3.46	-35.93
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CCOC(=O)C1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004678149	0	38	-1.0	-45.73	306.39	5.35	-40.38
CCOC(=O)C1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004678149	1	38	-1.0	-45.74	306.45	5.37	-40.37
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CCCOC1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678335	1	42	-1.0	-41.60	325.99	4.64	-36.96
CN(CCNC(=O)CCC1=N[N-]N=N1)CC(F)(F)F	REAL250004678336	0	33	-1.0	-41.28	288.91	-0.13	-41.41
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CCSC1CCCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004678342	1	39	-1.0	-38.63	313.49	5.77	-32.86
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CC(NC(=O)CCC1=NN=N[N-]1)C(=O)NC1=CC=CC=C1	REAL250004678348	1	36	-1.0	-43.34	310.31	1.92	-41.42
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CC1=C(CN(C)C(=O)CCC2=N[N-]N=N2)SC=N1	REAL250004678352	0	31	-1.0	-41.20	272.13	2.55	-38.65
CC1=C(CN(C)C(=O)CCC2=NN=N[N-]2)SC=N1	REAL250004678352	1	31	-1.0	-41.20	272.18	2.56	-38.64
CN1N=C(CC(C)(C)C)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004678353	0	41	-1.0	-40.51	330.14	4.56	-35.95
CN1N=C(CC(C)(C)C)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004678353	1	41	-1.0	-40.50	330.20	4.57	-35.93
NC(=O)CN(CC1=CC=CC=C1)C(=O)CCC1=N[N-]N=N1	REAL250004678354	0	36	-1.0	-48.03	313.03	2.19	-45.84
NC(=O)CN(CC1=CC=CC=C1)C(=O)CCC1=NN=N[N-]1	REAL250004678354	1	36	-1.0	-48.04	313.09	2.21	-45.83
CCC1=CC=CC=C1N(C)C(=O)CCC1=N[N-]N=N1	REAL250004678355	0	35	-1.0	-40.23	288.41	5.98	-34.25
CCC1=CC=CC=C1N(C)C(=O)CCC1=NN=N[N-]1	REAL250004678355	1	35	-1.0	-40.18	288.47	5.99	-34.19
CC(C)N1C=C(C(C)NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004678356	0	38	-1.0	-41.89	319.55	2.65	-39.24
CC(C)N1C=C(C(C)NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004678356	1	38	-1.0	-41.88	319.49	2.64	-39.24
CC1=CC(N(C)C)=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004678357	0	40	-1.0	-39.94	326.20	3.87	-36.07
CC1=CC(N(C)C)=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004678357	1	40	-1.0	-39.93	326.26	3.89	-36.04
CC(C)N1N=CC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C21	REAL250004678358	0	38	-1.0	-43.44	322.79	4.12	-39.32
CC(C)N1N=CC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C21	REAL250004678358	1	38	-1.0	-43.46	322.73	4.11	-39.35
CC1=NC=C2C(=N1)CCCC2NC(=O)CCC1=N[N-]N=N1	REAL250004678359	0	37	-1.0	-43.84	302.61	2.30	-41.54
CC1=NC=C2C(=N1)CCCC2NC(=O)CCC1=NN=N[N-]1	REAL250004678359	1	37	-1.0	-43.86	302.67	2.31	-41.55
CSC1=CC=C(N(C)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004678360	0	33	-1.0	-40.66	293.88	5.33	-35.33
CSC1=CC=C(N(C)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004678360	1	33	-1.0	-40.67	293.94	5.34	-35.33
CC(C)C(C1=CC=CC=C1)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004678361	0	41	-1.0	-40.25	323.34	6.70	-33.55
CC(C)C(C1=CC=CC=C1)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004678361	1	41	-1.0	-40.24	323.39	6.72	-33.52
CC1=CC=CC(C(C)NC(=O)CCC2=N[N-]N=N2)=C1C	REAL250004678362	0	38	-1.0	-39.51	308.20	4.67	-34.84
CC1=CC=CC(C(C)NC(=O)CCC2=NN=N[N-]2)=C1C	REAL250004678362	1	38	-1.0	-39.50	308.26	4.68	-34.82
CC(=O)NCC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004678363	0	36	-1.0	-44.31	313.39	1.60	-42.71
CC(=O)NCC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004678363	1	36	-1.0	-44.36	313.45	1.61	-42.75
COC(=O)CCN(C(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004678364	0	37	-1.0	-41.93	306.13	4.07	-37.86
COC(=O)CCN(C(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004678364	1	37	-1.0	-41.91	306.19	4.09	-37.82
CCC1=C2C(NC(=O)CCC3=N[N-]N=N3)=NN=C2N(C)N1	REAL250004678365	0	35	-1.0	-62.29	306.29	2.96	-59.33
CCC1=C2C(NC(=O)CCC3=NN=N[N-]3)=NN=C2N(C)N1	REAL250004678365	1	35	-1.0	-62.31	306.35	2.97	-59.34
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CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1=CC=CC(F)=C1	REAL250004678368	0	38	-1.0	-39.25	313.68	4.59	-34.66
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1=CC=CC(F)=C1	REAL250004678368	1	38	-1.0	-39.29	313.74	4.60	-34.69
CC(C)COC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004678369	0	38	-1.0	-39.39	322.16	1.73	-37.66
CC(C)COC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004678369	1	38	-1.0	-39.35	322.10	1.72	-37.63
COCCOC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678370	0	40	-1.0	-42.57	323.19	2.06	-40.51
COCCOC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678370	1	40	-1.0	-42.63	323.25	2.07	-40.56
CC1=CC=C2CCCN(C(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004678371	0	36	-1.0	-41.19	289.82	5.95	-35.24
CC1=CC=C2CCCN(C(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004678371	1	36	-1.0	-41.18	289.88	5.97	-35.21
CNC(=O)C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004678372	0	36	-1.0	-40.90	293.32	0.98	-39.92
CNC(=O)C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004678372	1	36	-1.0	-40.88	293.38	1.00	-39.88
COCCCN1C=CC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004678374	0	36	-1.0	-44.65	310.30	2.01	-42.64
COCCCN1C=CC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004678374	1	36	-1.0	-44.65	310.24	1.99	-42.66
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O=C(CCC1=NN=N[N-]1)N1CCCC(N2CCCC2=O)C1	REAL250004678375	1	40	-1.0	-44.01	315.33	3.67	-40.34
CC(C)(C)OC(=O)N1CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004678376	0	40	-1.0	-42.63	331.79	1.43	-41.20
CC(C)(C)OC(=O)N1CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004678376	1	40	-1.0	-42.62	331.85	1.44	-41.18
CCC1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678378	0	38	-1.0	-39.57	288.76	5.08	-34.49
CCC1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678378	1	38	-1.0	-39.53	288.82	5.10	-34.43
CC(C)(NC(=O)CCC1=NN=N[N-]1)C1=NC=CS1	REAL250004678380	0	31	-1.0	-39.37	273.94	1.02	-38.35
CC(C)(NC(=O)CCC1=N[N-]N=N1)C1=NC=CS1	REAL250004678380	1	31	-1.0	-39.41	273.88	1.00	-38.41
CC1=CSC(C(C)(C)NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004678381	0	34	-1.0	-38.40	294.94	1.73	-36.67
CC1=CSC(C(C)(C)NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004678381	1	34	-1.0	-38.39	295.00	1.74	-36.65
CSC1=CC=C(NC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004678382	0	29	-1.0	-43.64	268.14	3.25	-40.39
CSC1=CC=C(NC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004678382	1	29	-1.0	-43.63	268.08	3.23	-40.40
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CC(C)C1=CN=C(NC(=O)CCC2=NN=N[N-]2)S1	REAL250004678546	0	31	-1.0	-42.85	281.83	3.38	-39.47
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COC(C)CN(C(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004678552	0	38	-1.0	-38.30	301.72	3.13	-35.17
COC(C)CN(C(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004678552	1	38	-1.0	-38.30	301.78	3.15	-35.15
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CC(C)N1C=CC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004678556	1	35	-1.0	-42.56	300.74	1.79	-40.77
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C=C1Cl	REAL250004678557	0	32	-1.0	-39.34	294.71	4.07	-35.27
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1Cl	REAL250004678557	1	32	-1.0	-39.37	294.77	4.09	-35.28
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CC1=CC=CC(C(C)(C)NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004678560	1	38	-1.0	-38.83	305.33	4.67	-34.16
CCC(NC(=O)CCC1=N[N-]N=N1)C1=CC(F)=CC=C1F	REAL250004678561	0	35	-1.0	-40.63	308.83	5.03	-35.60
CCC(NC(=O)CCC1=NN=N[N-]1)C1=CC(F)=CC=C1F	REAL250004678561	1	35	-1.0	-40.63	308.88	5.04	-35.59
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CCC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C=C1F	REAL250004678563	0	35	-1.0	-40.13	308.92	4.95	-35.18
CCC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1F	REAL250004678563	1	35	-1.0	-40.15	308.98	4.97	-35.18
CCCCC(COC)NC(=O)CCC1=N[N-]N=N1	REAL250004678564	0	38	-1.0	-38.84	314.39	2.16	-36.68
CCCCC(COC)NC(=O)CCC1=NN=N[N-]1	REAL250004678564	1	38	-1.0	-38.87	314.44	2.18	-36.69
CCOC(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004678565	0	38	-1.0	-39.74	315.44	3.61	-36.13
CCOC(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004678565	1	38	-1.0	-39.72	315.50	3.63	-36.09
CC1=C2NC=C(CCNC(=O)CCC3=N[N-]N=N3)C2=CC=C1	REAL250004678566	0	39	-1.0	-43.85	332.23	4.17	-39.68
CC1=C2NC=C(CCNC(=O)CCC3=NN=N[N-]3)C2=CC=C1	REAL250004678566	1	39	-1.0	-43.84	332.28	4.18	-39.66
CC1=CC=C(C2CCCCN2C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004678567	0	42	-1.0	-39.68	327.01	6.85	-32.83
CC1=CC=C(C2CCCCN2C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004678567	1	42	-1.0	-39.67	327.07	6.87	-32.80
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CCC1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004678569	0	38	-1.0	-39.07	299.00	3.63	-35.44
CCC1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004678569	1	38	-1.0	-39.09	299.05	3.64	-35.45
COC(=O)C(C)(NC(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004678570	0	35	-1.0	-38.00	289.99	2.37	-35.63
COC(=O)C(C)(NC(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004678570	1	35	-1.0	-38.03	290.05	2.38	-35.65
CCC(C1=CC=NC=C1)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004678571	0	37	-1.0	-41.26	298.61	4.42	-36.84
CCC(C1=CC=NC=C1)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004678571	1	37	-1.0	-41.25	298.67	4.44	-36.81
CC1=CC=C(CC(C)N(C)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004678572	0	41	-1.0	-41.99	329.79	6.98	-35.01
CC1=CC=C(CC(C)N(C)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004678572	1	41	-1.0	-41.95	329.85	6.99	-34.96
CC(C)CC1CCCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004678573	0	44	-1.0	-39.17	320.82	6.15	-33.02
CC(C)CC1CCCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004678573	1	44	-1.0	-39.20	320.88	6.16	-33.04
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C#CCN1CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678575	0	36	-1.0	-41.94	291.07	2.61	-39.33
C#CCN1CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678575	1	36	-1.0	-41.88	291.13	2.63	-39.25
CC1=NN=C(C2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2)O1	REAL250004678576	0	34	-1.0	-45.34	304.65	-0.78	-46.12
CC1=NN=C(C2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2)O1	REAL250004678576	1	34	-1.0	-45.34	304.71	-0.76	-46.10
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CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1OC(F)F	REAL250004678606	0	33	-1.0	-41.97	291.08	2.90	-39.07
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1OC(F)F	REAL250004678606	1	33	-1.0	-41.97	291.14	2.92	-39.05
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N#CCCN1C=CC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004678612	1	30	-1.0	-44.78	275.93	2.66	-42.12
CC1=NOC(C)=C1C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004678613	0	34	-1.0	-39.88	288.47	2.40	-37.48
CC1=NOC(C)=C1C(C)NC(=O)CCC1=NN=N[N-]1	REAL250004678613	1	34	-1.0	-39.90	288.52	2.41	-37.49
CC(CNC(=O)CCC1=N[N-]N=N1)CN1C=CN=C1	REAL250004678614	0	35	-1.0	-42.90	296.35	3.34	-39.56
CC(CNC(=O)CCC1=NN=N[N-]1)CN1C=CN=C1	REAL250004678614	1	35	-1.0	-42.88	296.42	3.36	-39.52
CCC1=NN=CN1CCNC(=O)CCC1=N[N-]N=N1	REAL250004678615	0	34	-1.0	-47.46	296.13	3.39	-44.07
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N#CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004678617	0	30	-1.0	-41.10	278.44	3.09	-38.01
N#CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004678617	1	30	-1.0	-41.11	278.50	3.11	-38.00
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CC(CCC1CCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004678620	0	41	-1.0	-39.17	324.64	4.83	-34.34
CC(CCC1CCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004678620	1	41	-1.0	-39.19	324.69	4.85	-34.34
COC1=CC(CCNC(=O)CCC2=N[N-]N=N2)=CC=C1C	REAL250004678621	0	39	-1.0	-41.62	328.67	3.51	-38.11
COC1=CC(CCNC(=O)CCC2=NN=N[N-]2)=CC=C1C	REAL250004678621	1	39	-1.0	-41.63	328.72	3.52	-38.11
CCC1=CC=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004678622	0	35	-1.0	-38.81	293.47	4.17	-34.64
CCC1=CC=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004678622	1	35	-1.0	-38.79	293.53	4.18	-34.61
O=C(CCC1=N[N-]N=N1)NC1CCCC1CC1=CC=CC=C1	REAL250004678624	0	42	-1.0	-39.69	342.17	6.15	-33.54
O=C(CCC1=NN=N[N-]1)NC1CCCC1CC1=CC=CC=C1	REAL250004678624	1	42	-1.0	-39.71	342.23	6.17	-33.54
O=C(CCC1=N[N-]N=N1)NNC1=CC=CC=C1[N+](=O)[O-]	REAL250004678625	0	30	-1.0	-45.76	273.85	3.00	-42.76
O=C(CCC1=NN=N[N-]1)NNC1=CC=CC=C1[N+](=O)[O-]	REAL250004678625	1	30	-1.0	-45.77	273.91	3.02	-42.75
O=C(CCC1=N[N-]N=N1)NNC1=CC=CC=C1[N+](=O)[O-]	REAL250004678626	0	30	-1.0	-45.76	273.85	3.00	-42.76
O=C(CCC1=NN=N[N-]1)NNC1=CC=CC=C1[N+](=O)[O-]	REAL250004678626	1	30	-1.0	-45.77	273.91	3.02	-42.75
CC1(C)C(NC(=O)CCC2=N[N-]N=N2)C2CCOC21	REAL250004678627	0	37	-1.0	-39.05	289.16	2.88	-36.17
CC1(C)C(NC(=O)CCC2=NN=N[N-]2)C2CCOC21	REAL250004678627	1	37	-1.0	-39.05	289.21	2.90	-36.15
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(N2C=NC=N2)C=C1	REAL250004678628	0	35	-1.0	-44.34	310.93	5.24	-39.10
O=C(CCC1=N[N-]N=N1)NCC1=CC=C(N2C=NC=N2)C=C1	REAL250004678628	1	35	-1.0	-44.28	310.88	5.22	-39.06
COC(=O)CC(C)(C)NC(=O)CCC1=N[N-]N=N1	REAL250004678629	0	34	-1.0	-42.48	277.67	1.50	-40.98
COC(=O)CC(C)(C)NC(=O)CCC1=NN=N[N-]1	REAL250004678629	1	34	-1.0	-42.53	277.73	1.52	-41.01
CC(C)(C)C(NC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004678630	0	34	-1.0	-38.62	279.70	2.82	-35.80
CC(C)(C)C(NC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004678630	1	34	-1.0	-38.61	279.76	2.84	-35.77
CC1=CC=CC(C2CCCN2C(=O)CCC2=N[N-]N=N2)=C1C	REAL250004678631	0	42	-1.0	-42.74	330.91	7.19	-35.55
CC1=CC=CC(C2CCCN2C(=O)CCC2=NN=N[N-]2)=C1C	REAL250004678631	1	42	-1.0	-42.72	330.97	7.20	-35.52
CCC(C)C1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004678633	0	41	-1.0	-38.03	298.04	4.92	-33.11
CCC(C)C1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004678633	1	41	-1.0	-38.09	298.10	4.93	-33.16
CCC1COC(C)CN1C(=O)CCC1=N[N-]N=N1	REAL250004678634	0	36	-1.0	-38.01	281.05	2.43	-35.58
CCC1COC(C)CN1C(=O)CCC1=NN=N[N-]1	REAL250004678634	1	36	-1.0	-38.02	281.11	2.44	-35.58
O=C(CCC1=N[N-]N=N1)N1CCCCCC2=CC=CC=C21	REAL250004678635	0	39	-1.0	-39.79	301.23	6.96	-32.83
O=C(CCC1=NN=N[N-]1)N1CCCCCC2=CC=CC=C21	REAL250004678635	1	39	-1.0	-39.82	301.29	6.98	-32.84
O=C(CCC1=N[N-]N=N1)NCCN1C(=O)CCCC1=O	REAL250004678636	0	35	-1.0	-48.11	299.88	0.78	-47.33
O=C(CCC1=NN=N[N-]1)NCCN1C(=O)CCCC1=O	REAL250004678636	1	35	-1.0	-48.15	299.94	0.79	-47.36
CCC1=CN=C(NC(=O)CCC2=NN=N[N-]2)S1	REAL250004678637	0	28	-1.0	-42.90	261.48	2.75	-40.15
CCC1=CN=C(NC(=O)CCC2=N[N-]N=N2)S1	REAL250004678637	1	28	-1.0	-42.89	261.42	2.74	-40.15
O=C(CCC1=N[N-]N=N1)N1CCC2=C1C=CC=C2[N+](=O)[O-]	REAL250004678638	0	32	-1.0	-37.65	278.04	5.10	-32.55
O=C(CCC1=NN=N[N-]1)N1CCC2=C1C=CC=C2[N+](=O)[O-]	REAL250004678638	1	32	-1.0	-37.68	278.10	5.12	-32.56
CN1CCCN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004678639	0	38	-1.0	-41.74	301.67	4.21	-37.53
CN1CCCN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004678639	1	38	-1.0	-41.75	301.73	4.23	-37.52
O=C(CCC1=N[N-]N=N1)NCCCOCC1CCOC1	REAL250004678640	0	40	-1.0	-40.86	330.81	0.66	-40.20
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CC1=CC=CC(C(C)CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004678641	0	38	-1.0	-39.94	316.09	4.71	-35.23
CC1=CC=CC(C(C)CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004678641	1	38	-1.0	-39.97	316.15	4.73	-35.24
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CCC1(C)CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004678701	1	38	-1.0	-39.17	286.28	4.68	-34.49
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COCCOCC(C)NC(=O)CCC1=NN=N[N-]1	REAL250004678702	1	36	-1.0	-40.86	305.76	-0.06	-40.92
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COC1(C)CC(NC(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004678704	0	39	-1.0	-38.66	305.87	1.75	-36.91
COC1(C)CC(NC(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004678704	1	39	-1.0	-38.68	305.92	1.76	-36.92
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CC(C)(C)C(=O)NCCNC(=O)CCC1=N[N-]N=N1	REAL250004678816	0	38	-1.0	-43.14	317.21	0.07	-43.07
CC(C)(C)C(=O)NCCNC(=O)CCC1=NN=N[N-]1	REAL250004678816	1	38	-1.0	-43.13	317.26	0.09	-43.04
CC(C)C1CN(C(=O)CCC2=N[N-]N=N2)CCS1	REAL250004678817	0	36	-1.0	-37.74	289.89	4.41	-33.33
CC(C)C1CN(C(=O)CCC2=NN=N[N-]2)CCS1	REAL250004678817	1	36	-1.0	-37.76	289.95	4.43	-33.33
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CC(C)(CCS(C)(=O)=O)NC(=O)CCC1=N[N-]N=N1	REAL250004678821	0	37	-1.0	-49.78	309.36	-0.96	-50.74
CC(C)(CCS(C)(=O)=O)NC(=O)CCC1=NN=N[N-]1	REAL250004678821	1	37	-1.0	-49.80	309.42	-0.95	-50.75
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CC(CNC(=O)CCC1=NN=N[N-]1)SC1=CC=CC=C1	REAL250004678829	1	36	-1.0	-40.41	313.02	4.55	-35.86
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CC(C)(C)C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004678840	1	38	-1.0	-40.12	285.12	4.97	-35.15
O=C(CCC1=N[N-]N=N1)N1CCC(C2CCCC2)CC1	REAL250004678841	0	42	-1.0	-38.78	316.82	5.87	-32.91
O=C(CCC1=NN=N[N-]1)N1CCC(C2CCCC2)CC1	REAL250004678841	1	42	-1.0	-38.80	316.87	5.88	-32.92
CN(C(=O)CCC1=N[N-]N=N1)C1CCS(=O)(=O)CC1	REAL250004678842	0	35	-1.0	-45.39	293.38	0.25	-45.14
CN(C(=O)CCC1=NN=N[N-]1)C1CCS(=O)(=O)CC1	REAL250004678842	1	35	-1.0	-45.42	293.44	0.26	-45.16
CC(C)(C(N)=O)N1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004678843	0	41	-1.0	-43.20	315.53	-1.36	-44.56
CC(C)(C(N)=O)N1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004678843	1	41	-1.0	-43.19	315.58	-1.35	-44.54
CC(C)CC1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004678844	0	38	-1.0	-39.32	301.56	4.69	-34.63
CC(C)CC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004678844	1	38	-1.0	-39.33	301.62	4.70	-34.63
CC1=C(C)C2=NC=CC=C2C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004678846	0	37	-1.0	-42.08	307.13	4.50	-37.58
CC1=C(C)C2=NC=CC=C2C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004678846	1	37	-1.0	-42.05	307.19	4.52	-37.53
CN1CCN(C(=O)CCC2=N[N-]N=N2)C2=CC=C(F)C=C21	REAL250004678847	0	35	-1.0	-39.13	286.82	3.41	-35.72
CN1CCN(C(=O)CCC2=NN=N[N-]2)C2=CC=C(F)C=C21	REAL250004678847	1	35	-1.0	-39.12	286.88	3.42	-35.70
CCOC1CC(NC(=O)CCC2=N[N-]N=N2)C12CCCC2	REAL250004678849	0	43	-1.0	-41.93	339.44	4.11	-37.82
CCOC1CC(NC(=O)CCC2=NN=N[N-]2)C12CCCC2	REAL250004678849	1	43	-1.0	-41.91	339.49	4.13	-37.78
O=C(CCC1=N[N-]N=N1)N1CCCC2(C1)CCCCCC2	REAL250004678850	0	45	-1.0	-39.74	314.92	6.43	-33.31
O=C(CCC1=NN=N[N-]1)N1CCCC2(C1)CCCCCC2	REAL250004678850	1	45	-1.0	-39.74	314.98	6.45	-33.29
CC(C)OC(=O)C(C)CNC(=O)CCC1=N[N-]N=N1	REAL250004678851	0	37	-1.0	-43.22	313.87	2.82	-40.40
CC(C)OC(=O)C(C)CNC(=O)CCC1=NN=N[N-]1	REAL250004678851	1	37	-1.0	-43.27	313.93	2.84	-40.43
O=C(CCC1=N[N-]N=N1)N1CC2=CC=C([N+](=O)[O-])C=C2C1	REAL250004678852	0	32	-1.0	-40.98	288.61	4.90	-36.08
O=C(CCC1=NN=N[N-]1)N1CC2=CC=C([N+](=O)[O-])C=C2C1	REAL250004678852	1	32	-1.0	-40.99	288.67	4.92	-36.07
O=C(CCC1=N[N-]N=N1)N1CCC2(CNC(=O)C2)CC1	REAL250004678853	0	37	-1.0	-44.42	291.44	0.65	-43.77
O=C(CCC1=NN=N[N-]1)N1CCC2(CNC(=O)C2)CC1	REAL250004678853	1	37	-1.0	-44.42	291.50	0.67	-43.75
CCCC1C(C)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004678855	0	41	-1.0	-37.62	300.46	5.08	-32.54
CCCC1C(C)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004678855	1	41	-1.0	-37.58	300.52	5.10	-32.48
CC1CN(C(=O)CCC2=N[N-]N=N2)CC(C)S1	REAL250004678856	0	33	-1.0	-37.56	272.91	4.33	-33.23
CC1CN(C(=O)CCC2=NN=N[N-]2)CC(C)S1	REAL250004678856	1	33	-1.0	-37.53	272.97	4.34	-33.19
CC(NC(=O)CCC1=N[N-]N=N1)C1=NC(C(C)(C)C)=NO1	REAL250004678857	0	39	-1.0	-39.42	331.21	0.68	-38.74
CC(NC(=O)CCC1=NN=N[N-]1)C1=NC(C(C)(C)C)=NO1	REAL250004678857	1	39	-1.0	-39.43	331.27	0.69	-38.74
CC1=CC=C2C(=C1)OCCN2C(=O)CCC1=N[N-]N=N1	REAL250004678858	0	34	-1.0	-40.49	281.17	4.12	-36.37
CC1=CC=C2C(=C1)OCCN2C(=O)CCC1=NN=N[N-]1	REAL250004678858	1	34	-1.0	-40.50	281.22	4.13	-36.37
CC(C)(C)CC1=CC(NC(=O)CCC2=N[N-]N=N2)=NN1	REAL250004678859	0	38	-1.0	-40.60	309.49	2.94	-37.66
CC(C)(C)CC1=CC(NC(=O)CCC2=NN=N[N-]2)=NN1	REAL250004678859	1	38	-1.0	-40.62	309.54	2.95	-37.67
CCC1CN(C(=O)CCC2=N[N-]N=N2)CCS1	REAL250004678860	0	33	-1.0	-37.75	275.81	4.03	-33.72
CCC1CN(C(=O)CCC2=NN=N[N-]2)CCS1	REAL250004678860	1	33	-1.0	-37.78	275.86	4.05	-33.73
COC(=O)C(NC(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004678862	0	32	-1.0	-39.38	279.65	2.13	-37.25
COC(=O)C(NC(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004678862	1	32	-1.0	-39.37	279.71	2.15	-37.22
CSC1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004678863	0	33	-1.0	-40.14	284.96	2.88	-37.26
CSC1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004678863	1	33	-1.0	-40.17	285.01	2.89	-37.28
CC(C)N1C(=O)CC(NC(=O)CCC2=N[N-]N=N2)C1=O	REAL250004678864	0	35	-1.0	-45.42	297.89	0.74	-44.68
CC(C)N1C(=O)CC(NC(=O)CCC2=NN=N[N-]2)C1=O	REAL250004678864	1	35	-1.0	-45.44	297.95	0.75	-44.69
CC1=NC2=CC=CC=C2N1CCNC(=O)CCC1=N[N-]N=N1	REAL250004678866	0	38	-1.0	-46.26	325.82	4.04	-42.22
CC1=NC2=CC=CC=C2N1CCNC(=O)CCC1=NN=N[N-]1	REAL250004678866	1	38	-1.0	-46.24	325.88	4.06	-42.18
CCC1=CN=C(CN(C)C(=O)CCC2=N[N-]N=N2)S1	REAL250004678867	0	34	-1.0	-39.43	303.87	3.54	-35.89
CCC1=CN=C(CN(C)C(=O)CCC2=NN=N[N-]2)S1	REAL250004678867	1	34	-1.0	-39.46	303.93	3.55	-35.91
CC1=CC=C(NCCCNC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004678868	0	39	-1.0	-42.19	330.44	2.13	-40.06
CC1=CC=C(NCCCNC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004678868	1	39	-1.0	-42.19	330.50	2.15	-40.04
CC1=NN2CCN(C(=O)CCC3=N[N-]N=N3)CC2=N1	REAL250004678869	0	32	-1.0	-42.28	271.91	2.58	-39.70
CC1=NN2CCN(C(=O)CCC3=NN=N[N-]3)CC2=N1	REAL250004678869	1	32	-1.0	-42.25	271.97	2.60	-39.65
O=C(CCC1=N[N-]N=N1)N1CC(OCC(F)F)C1	REAL250004678870	0	30	-1.0	-43.77	273.81	1.54	-42.23
O=C(CCC1=NN=N[N-]1)N1CC(OCC(F)F)C1	REAL250004678870	1	30	-1.0	-43.75	273.87	1.56	-42.19
O=C(CCC1=N[N-]N=N1)N1CCSC2CCCCC21	REAL250004678872	0	37	-1.0	-37.39	290.93	5.02	-32.37
O=C(CCC1=NN=N[N-]1)N1CCSC2CCCCC21	REAL250004678872	1	37	-1.0	-37.39	290.99	5.04	-32.35
O=C(CCC1=N[N-]N=N1)NCCOCC1=CC=CC=C1	REAL250004678873	0	36	-1.0	-41.66	313.04	2.78	-38.88
O=C(CCC1=NN=N[N-]1)NCCOCC1=CC=CC=C1	REAL250004678873	1	36	-1.0	-41.69	313.09	2.80	-38.89
CN(C)C1=NC(CNC(=O)CCC2=N[N-]N=N2)=CS1	REAL250004678874	0	33	-1.0	-41.91	298.52	1.40	-40.51
CN(C)C1=NC(CNC(=O)CCC2=NN=N[N-]2)=CS1	REAL250004678874	1	33	-1.0	-41.91	298.58	1.42	-40.49
COC(=O)CC1(NC(=O)CCC2=N[N-]N=N2)CCCCC1	REAL250004678875	0	41	-1.0	-40.61	318.83	4.48	-36.13
COC(=O)CC1(NC(=O)CCC2=NN=N[N-]2)CCCCC1	REAL250004678875	1	41	-1.0	-40.57	318.89	4.50	-36.07
CC(O)C1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004678876	0	36	-1.0	-40.88	310.32	0.87	-40.01
CC(O)C1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004678876	1	36	-1.0	-40.86	310.37	0.89	-39.97
O=C(CCC1=N[N-]N=N1)N1CCC12CCOCC2	REAL250004678877	0	34	-1.0	-41.46	269.27	1.79	-39.67
O=C(CCC1=NN=N[N-]1)N1CCC12CCOCC2	REAL250004678877	1	34	-1.0	-41.45	269.33	1.80	-39.65
CC(NC(=O)CCC1=N[N-]N=N1)C(C)C1=CC=CC=C1	REAL250004678878	0	38	-1.0	-40.36	313.30	4.74	-35.62
CC(NC(=O)CCC1=NN=N[N-]1)C(C)C1=CC=CC=C1	REAL250004678878	1	38	-1.0	-40.34	313.36	4.76	-35.58
C[C@H](NC(=O)CCC1=N[N-]N=N1)C(=O)OC1CCCC1	REAL250004678879	0	38	-1.0	-39.12	317.87	3.55	-35.57
C[C@H](NC(=O)CCC1=NN=N[N-]1)C(=O)OC1CCCC1	REAL250004678879	1	38	-1.0	-39.15	317.93	3.57	-35.58
CC1=CC=CN2C=C(CCNC(=O)CCC3=N[N-]N=N3)N=C12	REAL250004678880	0	38	-1.0	-48.99	327.44	4.55	-44.44
CC1=CC=CN2C=C(CCNC(=O)CCC3=NN=N[N-]3)N=C12	REAL250004678880	1	38	-1.0	-48.97	327.50	4.56	-44.41
COC(=O)C1COCCN1C(=O)CCC1=N[N-]N=N1	REAL250004678881	0	33	-1.0	-43.82	276.24	2.00	-41.82
COC(=O)C1COCCN1C(=O)CCC1=NN=N[N-]1	REAL250004678881	1	33	-1.0	-43.77	276.30	2.02	-41.75
COCC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(C)O1	REAL250004678882	0	36	-1.0	-40.22	313.08	1.62	-38.60
COCC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(C)O1	REAL250004678882	1	36	-1.0	-40.24	313.14	1.63	-38.61
COCC(NC(=O)CCC1=N[N-]N=N1)C1=CC=CO1	REAL250004678883	0	33	-1.0	-39.99	291.17	0.79	-39.20
COCC(NC(=O)CCC1=NN=N[N-]1)C1=CC=CO1	REAL250004678883	1	33	-1.0	-40.01	291.23	0.80	-39.21
COCCOC1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004678885	0	34	-1.0	-41.74	294.42	0.49	-41.25
COCCOC1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004678885	1	34	-1.0	-41.76	294.48	0.50	-41.26
CCCCCOC1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004678886	0	39	-1.0	-39.35	325.29	3.59	-35.76
CCCCCOC1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004678886	1	39	-1.0	-39.33	325.35	3.60	-35.73
CC1=CC(=O)N(C)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004678887	0	32	-1.0	-45.11	275.92	2.06	-43.05
CC1=CC(=O)N(C)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004678887	1	32	-1.0	-45.12	275.96	2.08	-43.04
COC(=O)C1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004678888	0	34	-1.0	-42.63	308.25	1.54	-41.09
COC(=O)C1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004678888	1	34	-1.0	-42.65	308.19	1.52	-41.13
CCOC(=O)C(C)CNC(=O)CCC1=N[N-]N=N1	REAL250004678889	0	34	-1.0	-43.10	293.62	2.12	-40.98
CCOC(=O)C(C)CNC(=O)CCC1=NN=N[N-]1	REAL250004678889	1	34	-1.0	-43.11	293.68	2.13	-40.98
CCC(CC)N(CC(C)C)C(=O)CCC1=N[N-]N=N1	REAL250004678890	0	43	-1.0	-40.20	312.07	6.03	-34.17
CCC(CC)N(CC(C)C)C(=O)CCC1=NN=N[N-]1	REAL250004678890	1	43	-1.0	-40.20	312.12	6.05	-34.15
O=C(CCC1=N[N-]N=N1)N1CCN2C(=O)NCC2C1	REAL250004678891	0	33	-1.0	-44.05	270.70	-0.30	-44.35
O=C(CCC1=NN=N[N-]1)N1CCN2C(=O)NCC2C1	REAL250004678891	1	33	-1.0	-44.06	270.75	-0.28	-44.34
CC(C)(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C(F)=C1	REAL250004678892	0	35	-1.0	-39.12	296.58	4.10	-35.02
CC(C)(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C(F)=C1	REAL250004678892	1	35	-1.0	-39.18	296.63	4.12	-35.06
CCOC(=O)C1=CC=C(CNC(=O)CCC2=N[N-]N=N2)O1	REAL250004678893	0	35	-1.0	-41.36	317.06	2.56	-38.80
CCOC(=O)C1=CC=C(CNC(=O)CCC2=NN=N[N-]2)O1	REAL250004678893	1	35	-1.0	-41.36	317.12	2.57	-38.79
CCS(=O)C1CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004678894	0	40	-1.0	-47.67	331.48	1.61	-46.06
CCS(=O)C1CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004678894	1	40	-1.0	-47.73	331.53	1.62	-46.11
COCCN1N=C(C)C(NC(=O)CCC2=N[N-]N=N2)=C1C	REAL250004678896	0	39	-1.0	-42.87	335.59	1.33	-41.54
COCCN1N=C(C)C(NC(=O)CCC2=NN=N[N-]2)=C1C	REAL250004678896	1	39	-1.0	-42.87	335.65	1.34	-41.53
CC(C)NC1=CC=C(F)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004678897	0	37	-1.0	-41.39	311.05	3.24	-38.15
CC(C)NC1=CC=C(F)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004678897	1	37	-1.0	-41.37	311.10	3.25	-38.12
O=C(CCC1=N[N-]N=N1)NC1=C(F)C=CC=C1NC1CC1	REAL250004678898	0	35	-1.0	-42.56	306.84	3.47	-39.09
O=C(CCC1=NN=N[N-]1)NC1=C(F)C=CC=C1NC1CC1	REAL250004678898	1	35	-1.0	-42.60	306.90	3.49	-39.11
CC1=CC(NC(=O)CCC2=NN=N[N-]2)=CN=C1Cl	REAL250004678899	0	28	-1.0	-38.62	262.36	1.85	-36.77
CC1=CC(NC(=O)CCC2=N[N-]N=N2)=CN=C1Cl	REAL250004678899	1	28	-1.0	-38.63	262.30	1.84	-36.79
CN(C(=O)CCC1=NN=N[N-]1)C1=CC2=CC=CC=C2N=C1	REAL250004678900	0	34	-1.0	-42.23	295.01	4.72	-37.51
CN(C(=O)CCC1=N[N-]N=N1)C1=CC2=CC=CC=C2N=C1	REAL250004678900	1	34	-1.0	-42.22	294.95	4.70	-37.52
O=C(CCC1=N[N-]N=N1)N(CC1CCC1)C1=CC=CC=C1	REAL250004678901	0	39	-1.0	-39.42	323.09	7.25	-32.17
O=C(CCC1=NN=N[N-]1)N(CC1CCC1)C1=CC=CC=C1	REAL250004678901	1	39	-1.0	-39.43	323.15	7.27	-32.16
O=C(CCC1=N[N-]N=N1)NC1=CC=C(OCC(F)F)C=C1	REAL250004678902	0	33	-1.0	-45.66	295.88	3.12	-42.54
O=C(CCC1=NN=N[N-]1)NC1=CC=C(OCC(F)F)C=C1	REAL250004678902	1	33	-1.0	-45.67	295.94	3.14	-42.53
CC1=CC=C(C#N)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004678903	0	30	-1.0	-43.40	270.13	3.80	-39.60
CC1=CC=C(C#N)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004678903	1	30	-1.0	-43.43	270.19	3.82	-39.61
COC1=CC=C(C)N=C1NC(=O)CCC1=N[N-]N=N1	REAL250004678904	0	32	-1.0	-45.51	277.90	2.28	-43.23
COC1=CC=C(C)N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004678904	1	32	-1.0	-45.47	277.96	2.29	-43.18
CSC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1Cl	REAL250004678905	0	30	-1.0	-42.31	286.97	4.04	-38.27
CSC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1Cl	REAL250004678905	1	30	-1.0	-42.32	287.03	4.06	-38.26
NC(=O)CC(NC(=O)CCC1=N[N-]N=N1)C1CCOCC1	REAL250004678906	0	40	-1.0	-52.39	320.38	-1.33	-53.72
NC(=O)CC(NC(=O)CCC1=NN=N[N-]1)C1CCOCC1	REAL250004678906	1	40	-1.0	-52.39	320.43	-1.31	-53.70
O=C(CCC1=N[N-]N=N1)N1CCN(C2CC2)C(=O)C1	REAL250004678907	0	34	-1.0	-43.01	280.60	2.32	-40.69
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CCSC1CCCC1NC(=O)CCC1=NN=N[N-]1	REAL250004679013	1	36	-1.0	-40.95	306.80	3.85	-37.10
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CCCCCC(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004679015	1	40	-1.0	-42.96	337.39	4.01	-38.95
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COCCC1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004679019	1	42	-1.0	-39.59	327.69	2.64	-36.95
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COCCC1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004679031	1	39	-1.0	-39.51	313.20	1.96	-37.55
CC(C)[C@H](NC(=O)CCC1=N[N-]N=N1)C(=O)OC(C)(C)C	REAL250004679032	0	43	-1.0	-38.81	340.49	4.18	-34.63
CC(C)[C@H](NC(=O)CCC1=NN=N[N-]1)C(=O)OC(C)(C)C	REAL250004679032	1	43	-1.0	-38.82	340.55	4.19	-34.63
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COC1=CC=CC(C(O)CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004679190	1	37	-1.0	-42.24	316.11	-0.30	-42.54
CC(NC(=O)CCC1=N[N-]N=N1)C(O)C1=CC=CC(F)=C1	REAL250004679191	0	36	-1.0	-42.13	305.00	1.22	-40.91
CC(NC(=O)CCC1=NN=N[N-]1)C(O)C1=CC=CC(F)=C1	REAL250004679191	1	36	-1.0	-42.16	305.06	1.23	-40.93
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CC(C)CCC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004679195	0	44	-1.0	-38.84	334.96	6.16	-32.68
CC(C)CCC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679195	1	44	-1.0	-38.89	335.01	6.17	-32.72
COC(=O)C1(C)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004679196	0	35	-1.0	-45.82	293.58	3.17	-42.65
COC(=O)C1(C)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004679196	1	35	-1.0	-45.79	293.64	3.18	-42.61
CCOC(=O)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004679197	0	34	-1.0	-41.28	304.23	2.38	-38.90
CCOC(=O)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004679197	1	34	-1.0	-41.27	304.17	2.37	-38.90
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CN1C=C(NC(=O)CCC2=N[N-]N=N2)C(C2=CC=CC=N2)=N1	REAL250004679201	0	35	-1.0	-43.21	307.18	2.56	-40.65
CN1C=C(NC(=O)CCC2=NN=N[N-]2)C(C2=CC=CC=N2)=N1	REAL250004679201	1	35	-1.0	-43.23	307.24	2.57	-40.66
CC(NC(=O)CCC1=N[N-]N=N1)C1CCOCC1	REAL250004679202	0	36	-1.0	-39.48	282.58	1.19	-38.29
CC(NC(=O)CCC1=NN=N[N-]1)C1CCOCC1	REAL250004679202	1	36	-1.0	-39.50	282.63	1.21	-38.29
CC(C)CCC1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004679203	0	41	-1.0	-40.60	319.79	5.52	-35.08
CC(C)CCC1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004679203	1	41	-1.0	-40.58	319.85	5.54	-35.04
CCCC(C)C1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004679204	0	41	-1.0	-40.85	313.88	5.89	-34.96
CCCC(C)C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004679204	1	41	-1.0	-40.84	313.94	5.91	-34.93
CC1=CNC(C2=CC=CC=C2NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004679205	0	36	-1.0	-46.14	307.53	4.50	-41.64
CC1=CNC(C2=CC=CC=C2NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004679205	1	36	-1.0	-46.17	307.58	4.51	-41.66
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O=C(CCC1=NN=N[N-]1)NC1=CC=C(OCCO)C=C1	REAL250004679206	1	34	-1.0	-43.95	294.30	-0.29	-44.24
COC1=CC=C(O)C(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004679207	0	34	-1.0	-41.82	297.14	-0.86	-42.68
COC1=CC=C(O)C(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004679207	1	34	-1.0	-41.81	297.20	-0.84	-42.65
CN(C(=O)CCC1=N[N-]N=N1)C(CCO)C1=CC=CC=C1	REAL250004679208	0	39	-1.0	-40.73	314.98	2.83	-37.90
CN(C(=O)CCC1=NN=N[N-]1)C(CCO)C1=CC=CC=C1	REAL250004679208	1	39	-1.0	-40.76	315.03	2.84	-37.92
O=C(CCC1=N[N-]N=N1)NCC1=CC=C(O)C(F)=C1	REAL250004679209	0	30	-1.0	-41.32	274.83	-0.08	-41.40
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(O)C(F)=C1	REAL250004679209	1	30	-1.0	-41.29	274.89	-0.06	-41.35
O=C(CCC1=N[N-]N=N1)NCC1=CC=C(O)C(O)=C1	REAL250004679210	0	31	-1.0	-42.75	279.36	-2.23	-44.98
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(O)C(O)=C1	REAL250004679210	1	31	-1.0	-42.72	279.42	-2.22	-44.94
CC1=CC=CC(C(O)CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004679211	0	36	-1.0	-40.72	308.46	0.96	-39.76
CC1=CC=CC(C(O)CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004679211	1	36	-1.0	-40.71	308.51	0.98	-39.73
COC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(C)=N1	REAL250004679212	0	32	-1.0	-39.68	276.62	0.10	-39.58
COC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(C)=N1	REAL250004679212	1	32	-1.0	-39.66	276.68	0.11	-39.55
CC(C)COC1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004679213	0	39	-1.0	-39.48	318.48	3.55	-35.93
CC(C)COC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004679213	1	39	-1.0	-39.47	318.54	3.57	-35.90
CCOC1=CC(Cl)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004679214	0	33	-1.0	-38.21	298.08	3.46	-34.75
CCOC1=CC(Cl)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004679214	1	33	-1.0	-38.26	298.14	3.47	-34.79
CC1=CC(NC(=O)CCC2=N[N-]N=N2)=CN(C)C1=O	REAL250004679215	0	32	-1.0	-45.26	280.40	2.02	-43.24
CC1=CC(NC(=O)CCC2=NN=N[N-]2)=CN(C)C1=O	REAL250004679215	1	32	-1.0	-45.30	280.45	2.04	-43.26
COC(=O)CN(C(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004679216	0	38	-1.0	-42.76	307.07	4.78	-37.98
COC(=O)CN(C(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004679216	1	38	-1.0	-42.75	307.12	4.80	-37.95
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CC1=CC=C(Cl)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004679218	0	29	-1.0	-38.80	267.89	3.89	-34.91
CC1=CC=C(Cl)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004679218	1	29	-1.0	-38.83	267.96	3.90	-34.93
CCCOC1=CC(F)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004679219	0	36	-1.0	-38.01	309.27	3.80	-34.21
CCCOC1=CC(F)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004679219	1	36	-1.0	-37.98	309.32	3.82	-34.16
CN1C=C(NC(=O)CCC2=N[N-]N=N2)C=C1C(N)=O	REAL250004679220	0	31	-1.0	-43.39	271.07	-1.19	-44.58
CN1C=C(NC(=O)CCC2=NN=N[N-]2)C=C1C(N)=O	REAL250004679220	1	31	-1.0	-43.39	271.13	-1.17	-44.56
O=C(CCC1=N[N-]N=N1)NCC(O)CN1CCCC1=O	REAL250004679221	0	37	-1.0	-46.80	314.35	-1.63	-48.43
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CC(C)(C)CC(CO)NC(=O)CCC1=N[N-]N=N1	REAL250004679519	0	38	-1.0	-39.35	300.05	0.66	-38.69
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CC(O)CC1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004679552	0	36	-1.0	-44.38	290.37	0.93	-43.45
CC(O)CC1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004679552	1	36	-1.0	-44.38	290.43	0.94	-43.44
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CCOCCC1(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004679566	1	39	-1.0	-39.64	324.98	2.48	-37.16
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CC1(CO)CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004679567	1	36	-1.0	-42.96	281.35	0.95	-42.01
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CN(CC1(O)CCCC1)C(=O)CCC1=N[N-]N=N1	REAL250004679570	0	36	-1.0	-38.75	281.76	1.47	-37.28
CN(CC1(O)CCCC1)C(=O)CCC1=NN=N[N-]1	REAL250004679570	1	36	-1.0	-38.75	281.82	1.49	-37.26
CC(CC(O)C1=CC=CS1)NC(=O)CCC1=N[N-]N=N1	REAL250004679571	0	36	-1.0	-41.98	317.06	1.71	-40.27
CC(CC(O)C1=CC=CS1)NC(=O)CCC1=NN=N[N-]1	REAL250004679571	1	36	-1.0	-41.99	317.11	1.73	-40.26
CC1=CC=CC(C)=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004679572	0	35	-1.0	-38.82	292.22	3.75	-35.07
CC1=CC=CC(C)=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004679572	1	35	-1.0	-38.83	292.27	3.76	-35.07
COC1=CC=NC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004679573	0	32	-1.0	-41.81	282.30	0.17	-41.64
COC1=CC=NC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004679573	1	32	-1.0	-41.85	282.36	0.18	-41.67
CC(CC(=O)C1=CC=CS1)NC(=O)CCC1=N[N-]N=N1	REAL250004679574	0	34	-1.0	-47.81	309.55	3.51	-44.30
CC(CC(=O)C1=CC=CS1)NC(=O)CCC1=NN=N[N-]1	REAL250004679574	1	34	-1.0	-47.79	309.60	3.52	-44.27
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CC1=CC(N(C)C)=CC(C)=C1NC(=O)CCC1=N[N-]N=N1	REAL250004679576	0	40	-1.0	-41.09	320.25	4.59	-36.50
CC1=CC(N(C)C)=CC(C)=C1NC(=O)CCC1=NN=N[N-]1	REAL250004679576	1	40	-1.0	-41.10	320.30	4.61	-36.49
COC(=O)CC(C)(C)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004679577	0	37	-1.0	-42.98	291.28	3.21	-39.77
COC(=O)CC(C)(C)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004679577	1	37	-1.0	-42.95	291.34	3.22	-39.73
CCC1(CC)C(NC(=O)CCC2=N[N-]N=N2)CC1OC	REAL250004679578	0	42	-1.0	-38.57	324.67	3.22	-35.35
CCC1(CC)C(NC(=O)CCC2=NN=N[N-]2)CC1OC	REAL250004679578	1	42	-1.0	-38.58	324.73	3.24	-35.34
CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(N(C)C)=N1	REAL250004679579	0	36	-1.0	-38.97	299.06	2.52	-36.45
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(N(C)C)=N1	REAL250004679579	1	36	-1.0	-38.94	299.11	2.54	-36.40
CCOCCO[C@H]1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004679580	0	40	-1.0	-42.93	331.42	2.27	-40.66
CCOCCO[C@H]1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004679580	1	40	-1.0	-42.94	331.48	2.28	-40.66
CCOC(=O)C(NC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004679581	0	37	-1.0	-38.76	302.01	2.78	-35.98
CCOC(=O)C(NC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004679581	1	37	-1.0	-38.78	302.06	2.80	-35.98
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COC1=CC=CC(NNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004679584	0	31	-1.0	-40.17	277.90	0.09	-40.08
COC1=CC=CC(NNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004679584	1	31	-1.0	-40.17	277.96	0.10	-40.07
O=C(CCC1=N[N-]N=N1)NC1=NN=C2CCCCN21	REAL250004679585	0	32	-1.0	-50.34	271.72	5.18	-45.16
O=C(CCC1=NN=N[N-]1)NC1=NN=C2CCCCN21	REAL250004679585	1	32	-1.0	-50.34	271.78	5.19	-45.15
CC(C#N)OC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004679586	0	34	-1.0	-45.58	300.23	3.28	-42.30
CC(C#N)OC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004679586	1	34	-1.0	-45.62	300.29	3.30	-42.32
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=C1OCCC2=O	REAL250004679587	0	33	-1.0	-41.30	286.81	2.44	-38.86
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=C1OCCC2=O	REAL250004679587	1	33	-1.0	-41.28	286.87	2.46	-38.82
O=C(CCC1=N[N-]N=N1)NCCC1CCCCO1	REAL250004679588	0	36	-1.0	-40.70	293.69	1.58	-39.12
O=C(CCC1=NN=N[N-]1)NCCC1CCCCO1	REAL250004679588	1	36	-1.0	-40.72	293.75	1.60	-39.12
C=CCS(=O)(=O)CCNC(=O)CCC1=N[N-]N=N1	REAL250004679589	0	32	-1.0	-51.33	295.59	-1.34	-52.67
C=CCS(=O)(=O)CCNC(=O)CCC1=NN=N[N-]1	REAL250004679589	1	32	-1.0	-51.33	295.64	-1.32	-52.65
CC[C@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C=C1	REAL250004679590	0	35	-1.0	-38.88	295.37	4.22	-34.66
CC[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1	REAL250004679590	1	35	-1.0	-38.89	295.42	4.24	-34.65
CC1(C2CCCN(C(=O)CCC3=N[N-]N=N3)C2)OCCO1	REAL250004679591	0	41	-1.0	-40.53	318.73	2.99	-37.54
CC1(C2CCCN(C(=O)CCC3=NN=N[N-]3)C2)OCCO1	REAL250004679591	1	41	-1.0	-40.52	318.79	3.00	-37.52
CC(CN(C)C(=O)CCC1=N[N-]N=N1)C1=NC=CS1	REAL250004679592	0	34	-1.0	-42.15	296.07	3.17	-38.98
CC(CN(C)C(=O)CCC1=NN=N[N-]1)C1=NC=CS1	REAL250004679592	1	34	-1.0	-42.13	296.13	3.19	-38.94
O=C(CCC1=N[N-]N=N1)NCC1CCCCS1	REAL250004679593	0	33	-1.0	-39.66	280.65	2.90	-36.76
O=C(CCC1=NN=N[N-]1)NCC1CCCCS1	REAL250004679593	1	33	-1.0	-39.68	280.71	2.92	-36.76
CCCCCN(CC(N)=O)C(=O)CCC1=N[N-]N=N1	REAL250004679594	0	38	-1.0	-47.05	318.54	1.51	-45.54
CCCCCN(CC(N)=O)C(=O)CCC1=NN=N[N-]1	REAL250004679594	1	38	-1.0	-47.03	318.60	1.52	-45.51
CC(NC(=O)CCC1=N[N-]N=N1)C1CCCOC1	REAL250004679595	0	36	-1.0	-39.76	288.37	1.49	-38.27
CC(NC(=O)CCC1=NN=N[N-]1)C1CCCOC1	REAL250004679595	1	36	-1.0	-39.78	288.42	1.51	-38.27
O=C(CCC1=NN=N[N-]1)NC1=C2C=CSC2=CC=N1	REAL250004679596	0	28	-1.0	-43.37	263.25	3.70	-39.67
O=C(CCC1=N[N-]N=N1)NC1=C2C=CSC2=CC=N1	REAL250004679596	1	28	-1.0	-43.34	263.19	3.68	-39.66
CC(=O)NC1=NC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004679597	0	32	-1.0	-45.47	281.40	1.47	-44.00
CC(=O)NC1=NC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004679597	1	32	-1.0	-45.46	281.34	1.46	-44.00
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COC(=O)C1=CC=CC=C1NNC(=O)CCC1=NN=N[N-]1	REAL250004679659	1	34	-1.0	-45.15	297.98	3.01	-42.14
CN(CC1=NC=C(Cl)N1C)C(=O)CCC1=N[N-]N=N1	REAL250004679661	0	32	-1.0	-46.80	290.74	3.49	-43.31
CN(CC1=NC=C(Cl)N1C)C(=O)CCC1=NN=N[N-]1	REAL250004679661	1	32	-1.0	-46.84	290.80	3.51	-43.33
CSC1=CC=C(C)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004679662	0	33	-1.0	-43.10	289.49	4.44	-38.66
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CCCCCC(CCCCC)NC(=O)CCC1=N[N-]N=N1	REAL250004679663	0	49	-1.0	-39.23	381.77	6.72	-32.51
CCCCCC(CCCCC)NC(=O)CCC1=NN=N[N-]1	REAL250004679663	1	49	-1.0	-39.21	381.82	6.73	-32.48
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CC(C)CC1CC(NC(=O)CCC2=NN=N[N-]2)CCO1	REAL250004679665	1	42	-1.0	-38.37	327.79	3.21	-35.16
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CC1=NN=C(CNC(=O)CCC2=NN=N[N-]2)N1C	REAL250004679667	1	31	-1.0	-45.42	273.04	1.57	-43.85
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CC1=CC=CC=C1C1=CC(NC(=O)CCC2=NN=N[N-]2)=NN1	REAL250004679668	1	36	-1.0	-41.35	307.76	4.24	-37.11
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CN(CC(O)C(F)(F)F)C(=O)CCC1=N[N-]N=N1	REAL250004679670	0	29	-1.0	-40.65	263.42	-0.22	-40.87
CN(CC(O)C(F)(F)F)C(=O)CCC1=NN=N[N-]1	REAL250004679670	1	29	-1.0	-40.62	263.48	-0.21	-40.83
CCC(C)N1N=C(NC(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004679671	0	38	-1.0	-42.57	313.66	3.97	-38.60
CCC(C)N1N=C(NC(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004679671	1	38	-1.0	-42.58	313.72	3.99	-38.59
COCCCOCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004679672	0	39	-1.0	-40.62	324.17	1.82	-38.80
COCCCOCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004679672	1	39	-1.0	-40.65	324.23	1.84	-38.81
O=C(CCC1=N[N-]N=N1)NNC1=CC(Cl)=CC=N1	REAL250004679673	0	27	-1.0	-38.68	262.50	2.00	-36.68
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COC(=O)C1CC(OC)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004679674	0	39	-1.0	-46.42	317.02	3.43	-42.99
COC(=O)C1CC(OC)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004679674	1	39	-1.0	-46.41	317.08	3.44	-42.97
CC(C)(C)OC(=O)CCNC(=O)CCC1=N[N-]N=N1	REAL250004679675	0	37	-1.0	-43.47	308.05	2.48	-40.99
CC(C)(C)OC(=O)CCNC(=O)CCC1=NN=N[N-]1	REAL250004679675	1	37	-1.0	-43.46	308.11	2.50	-40.96
CC(C)C1CC(NC(=O)CCC2=N[N-]N=N2)CCO1	REAL250004679676	0	39	-1.0	-38.71	309.87	2.10	-36.61
CC(C)C1CC(NC(=O)CCC2=NN=N[N-]2)CCO1	REAL250004679676	1	39	-1.0	-38.70	309.92	2.11	-36.59
CN(CC1=CC(F)=C(F)C(F)=C1)C(=O)CCC1=N[N-]N=N1	REAL250004679677	0	32	-1.0	-42.25	293.69	4.99	-37.26
CN(CC1=CC(F)=C(F)C(F)=C1)C(=O)CCC1=NN=N[N-]1	REAL250004679677	1	32	-1.0	-42.26	293.75	5.00	-37.26
CC1CCC2=CC=CC=C2C1NC(=O)CCC1=N[N-]N=N1	REAL250004679678	0	39	-1.0	-40.81	308.38	5.42	-35.39
CC1CCC2=CC=CC=C2C1NC(=O)CCC1=NN=N[N-]1	REAL250004679678	1	39	-1.0	-40.79	308.44	5.44	-35.35
CC(CCO)C1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004679679	0	42	-1.0	-41.39	321.62	0.92	-40.47
CC(CCO)C1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004679679	1	42	-1.0	-41.42	321.67	0.94	-40.48
CC(C)C(O)C1(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004679680	0	39	-1.0	-38.56	311.21	0.56	-38.00
CC(C)C(O)C1(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004679680	1	39	-1.0	-38.57	311.27	0.57	-38.00
CC1=C(NC(=O)CCC2=N[N-]N=N2)C=CC=C1N(C)C	REAL250004679681	0	37	-1.0	-39.00	302.47	3.40	-35.60
CC1=C(NC(=O)CCC2=NN=N[N-]2)C=CC=C1N(C)C	REAL250004679681	1	37	-1.0	-39.01	302.53	3.42	-35.59
CN1CCC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C21	REAL250004679682	0	35	-1.0	-43.09	292.54	2.42	-40.67
CN1CCC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C21	REAL250004679682	1	35	-1.0	-43.07	292.59	2.43	-40.64
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CN(C)C1=NC=CC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004679684	0	35	-1.0	-42.34	304.39	3.07	-39.27
CN(C)C1=NC=CC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004679684	1	35	-1.0	-42.32	304.45	3.09	-39.23
CC(C)C1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004679685	0	36	-1.0	-38.39	285.84	2.52	-35.87
CC(C)C1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004679685	1	36	-1.0	-38.42	285.90	2.54	-35.88
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CC1=C(CCNC(=O)CCC2=NN=N[N-]2)SC=C1	REAL250004679686	1	32	-1.0	-40.11	287.92	3.13	-36.98
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CC1=CC=CC(C2=CCN(C(=O)CCC3=N[N-]N=N3)CC2)=C1	REAL250004679688	0	40	-1.0	-39.92	330.09	7.06	-32.86
CC1=CC=CC(C2=CCN(C(=O)CCC3=NN=N[N-]3)CC2)=C1	REAL250004679688	1	40	-1.0	-39.94	330.14	7.08	-32.86
CC1CCN(C(=O)CCC2=N[N-]N=N2)CC12CCC2	REAL250004679689	0	39	-1.0	-39.49	293.02	4.85	-34.64
CC1CCN(C(=O)CCC2=NN=N[N-]2)CC12CCC2	REAL250004679689	1	39	-1.0	-39.45	293.08	4.86	-34.59
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CC1(CNC(=O)CCC2=N[N-]N=N2)CCCCCC1	REAL250004679691	0	41	-1.0	-38.21	297.15	3.89	-34.32
CC1(CNC(=O)CCC2=NN=N[N-]2)CCCCCC1	REAL250004679691	1	41	-1.0	-38.21	297.20	3.90	-34.31
CCC1=CN=CC=C1C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004679692	0	37	-1.0	-39.98	303.75	2.91	-37.07
CCC1=CN=CC=C1C(C)NC(=O)CCC1=NN=N[N-]1	REAL250004679692	1	37	-1.0	-40.01	303.81	2.93	-37.08
CC(C)(C)OC(=O)CCCCNC(=O)CCC1=N[N-]N=N1	REAL250004679693	0	43	-1.0	-43.52	351.05	4.06	-39.46
CC(C)(C)OC(=O)CCCCNC(=O)CCC1=NN=N[N-]1	REAL250004679693	1	43	-1.0	-43.53	351.11	4.07	-39.46
O=C(CCC1=N[N-]N=N1)NC1=CN=C2CCOCC2=C1	REAL250004679694	0	33	-1.0	-40.26	280.57	0.85	-39.41
O=C(CCC1=NN=N[N-]1)NC1=CN=C2CCOCC2=C1	REAL250004679694	1	33	-1.0	-40.30	280.63	0.87	-39.43
O=C(CCC1=N[N-]N=N1)N1CCCC(CC2CCOC2)C1	REAL250004679695	0	43	-1.0	-41.00	329.28	4.11	-36.89
O=C(CCC1=NN=N[N-]1)N1CCCC(CC2CCOC2)C1	REAL250004679695	1	43	-1.0	-41.00	329.34	4.12	-36.88
CCC(CSC)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004679696	0	35	-1.0	-43.02	296.55	4.76	-38.26
CCC(CSC)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004679696	1	35	-1.0	-42.99	296.61	4.78	-38.21
COC(=O)C1CCCCC1(C)NC(=O)CCC1=N[N-]N=N1	REAL250004679697	0	41	-1.0	-42.69	313.78	3.48	-39.21
COC(=O)C1CCCCC1(C)NC(=O)CCC1=NN=N[N-]1	REAL250004679697	1	41	-1.0	-42.64	313.83	3.49	-39.15
CC1=CC=C(C2=CCN(C(=O)CCC3=N[N-]N=N3)CC2)C=N1	REAL250004679698	0	39	-1.0	-40.82	325.14	5.23	-35.59
CC1=CC=C(C2=CCN(C(=O)CCC3=NN=N[N-]3)CC2)C=N1	REAL250004679698	1	39	-1.0	-40.76	325.20	5.24	-35.52
CC1=NNC(C2CCN(C(=O)CCC3=N[N-]N=N3)CC2)=C1	REAL250004679700	0	39	-1.0	-42.51	316.28	3.37	-39.14
CC1=NNC(C2CCN(C(=O)CCC3=NN=N[N-]3)CC2)=C1	REAL250004679700	1	39	-1.0	-42.52	316.34	3.39	-39.13
CC(=O)N1CCN(C(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004679701	0	39	-1.0	-42.12	301.36	3.03	-39.09
CC(=O)N1CCN(C(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004679701	1	39	-1.0	-42.11	301.42	3.05	-39.06
COC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1O	REAL250004679702	0	31	-1.0	-41.01	271.06	-0.18	-41.19
COC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1O	REAL250004679702	1	31	-1.0	-40.98	271.12	-0.16	-41.14
COC1C(C)C(NC(=O)CCC2=N[N-]N=N2)C12CCC2	REAL250004679703	0	40	-1.0	-40.22	320.24	2.81	-37.41
COC1C(C)C(NC(=O)CCC2=NN=N[N-]2)C12CCC2	REAL250004679703	1	40	-1.0	-40.20	320.30	2.83	-37.37
COC1=CC(CCNC(=O)CCC2=N[N-]N=N2)=CC=C1F	REAL250004679704	0	36	-1.0	-43.25	314.82	2.83	-40.42
COC1=CC(CCNC(=O)CCC2=NN=N[N-]2)=CC=C1F	REAL250004679704	1	36	-1.0	-43.26	314.88	2.85	-40.41
C=CCN(CCC1=CC=CO1)C(=O)CCC1=N[N-]N=N1	REAL250004679705	0	36	-1.0	-40.90	311.89	5.22	-35.68
C=CCN(CCC1=CC=CO1)C(=O)CCC1=NN=N[N-]1	REAL250004679705	1	36	-1.0	-40.87	311.95	5.23	-35.64
CC(C)C1CCCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004679706	0	41	-1.0	-38.65	300.49	5.55	-33.10
CC(C)C1CCCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004679706	1	41	-1.0	-38.65	300.54	5.57	-33.08
CC1(C)CC(NC(=O)CCC2=N[N-]N=N2)C(C)(C)O1	REAL250004679707	0	39	-1.0	-38.04	303.47	2.15	-35.89
CC1(C)CC(NC(=O)CCC2=NN=N[N-]2)C(C)(C)O1	REAL250004679707	1	39	-1.0	-38.07	303.53	2.16	-35.91
CCCCN1C=C(CNC(=O)CCC2=N[N-]N=N2)C(C)=N1	REAL250004679708	0	41	-1.0	-41.76	346.25	3.46	-38.30
CCCCN1C=C(CNC(=O)CCC2=NN=N[N-]2)C(C)=N1	REAL250004679708	1	41	-1.0	-41.78	346.31	3.47	-38.31
COCC1(C)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004679709	0	39	-1.0	-39.28	301.21	2.92	-36.36
COCC1(C)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004679709	1	39	-1.0	-39.31	301.26	2.94	-36.37
COC1CCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004679710	0	36	-1.0	-39.17	295.66	1.40	-37.77
COC1CCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004679710	1	36	-1.0	-39.20	295.72	1.41	-37.79
O=C(CCC1=N[N-]N=N1)NC1CCC2(C1)OCCO2	REAL250004679711	0	35	-1.0	-41.03	289.31	0.65	-40.38
O=C(CCC1=NN=N[N-]1)NC1CCC2(C1)OCCO2	REAL250004679711	1	35	-1.0	-41.00	289.37	0.66	-40.34
O=C(CCC1=N[N-]N=N1)N1CCCC1C1CCOCC1	REAL250004679712	0	40	-1.0	-40.82	306.41	3.89	-36.93
O=C(CCC1=NN=N[N-]1)N1CCCC1C1CCOCC1	REAL250004679712	1	40	-1.0	-40.79	306.46	3.91	-36.88
CC1(C)CC(NC(=O)CCC2=N[N-]N=N2)CC(C)(C)C1	REAL250004679713	0	44	-1.0	-39.17	330.85	4.27	-34.90
CC1(C)CC(NC(=O)CCC2=NN=N[N-]2)CC(C)(C)C1	REAL250004679713	1	44	-1.0	-39.17	330.91	4.28	-34.89
CSC1=CC(CNC(=O)CCC2=N[N-]N=N2)=CC=N1	REAL250004679714	0	32	-1.0	-40.11	295.98	2.10	-38.01
CSC1=CC(CNC(=O)CCC2=NN=N[N-]2)=CC=N1	REAL250004679714	1	32	-1.0	-40.11	296.03	2.11	-38.00
CCC1=NN(C)C(OC)=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004679715	0	39	-1.0	-41.45	335.06	0.53	-40.92
CCC1=NN(C)C(OC)=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004679715	1	39	-1.0	-41.46	335.12	0.54	-40.92
C=CC(C)C(NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004679716	0	35	-1.0	-38.88	294.80	2.36	-36.52
C=CC(C)C(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004679716	1	35	-1.0	-38.90	294.86	2.38	-36.52
CC(NC(=O)CCC1=N[N-]N=N1)C1CCCCO1	REAL250004679717	0	36	-1.0	-38.81	290.20	1.99	-36.82
CC(NC(=O)CCC1=NN=N[N-]1)C1CCCCO1	REAL250004679717	1	36	-1.0	-38.83	290.25	2.01	-36.82
CCOCCOC1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004679718	0	37	-1.0	-41.73	316.28	1.45	-40.28
CCOCCOC1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004679718	1	37	-1.0	-41.73	316.33	1.47	-40.26
CC1CC(CNC(=O)CCC2=N[N-]N=N2)CCO1	REAL250004679719	0	36	-1.0	-39.66	291.97	1.45	-38.21
CC1CC(CNC(=O)CCC2=NN=N[N-]2)CCO1	REAL250004679719	1	36	-1.0	-39.67	292.03	1.47	-38.20
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CCC1=NC2=CC=CC=C2C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004680010	1	37	-1.0	-41.11	311.60	4.53	-36.58
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COC1=CC(O)=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004680012	0	31	-1.0	-42.45	272.30	-0.99	-43.44
COC1=CC(O)=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004680012	1	31	-1.0	-42.44	272.36	-0.97	-43.41
CC(=O)NC1=CC=C(NC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004680013	0	32	-1.0	-47.69	284.08	1.17	-46.52
CC(=O)NC1=CC=C(NC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004680013	1	32	-1.0	-47.67	284.02	1.15	-46.52
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O=C(CCC1=N[N-]N=N1)N1CCOCC2(CC2)C1	REAL250004680016	0	34	-1.0	-41.42	273.09	2.60	-38.82
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CC(=O)CC1COCCN1C(=O)CCC1=N[N-]N=N1	REAL250004680017	0	35	-1.0	-42.52	281.08	2.66	-39.86
CC(=O)CC1COCCN1C(=O)CCC1=NN=N[N-]1	REAL250004680017	1	35	-1.0	-42.48	281.14	2.68	-39.80
CC1=CC=CC(C2CCN(C(=O)CCC3=N[N-]N=N3)C2)=C1	REAL250004680018	0	39	-1.0	-40.27	319.70	6.19	-34.08
CC1=CC=CC(C2CCN(C(=O)CCC3=NN=N[N-]3)C2)=C1	REAL250004680018	1	39	-1.0	-40.28	319.76	6.20	-34.08
O=C(CCC1=N[N-]N=N1)NC1COC2=CC(F)=CC(F)=C21	REAL250004680019	0	31	-1.0	-38.13	284.30	2.01	-36.12
O=C(CCC1=NN=N[N-]1)NC1COC2=CC(F)=CC(F)=C21	REAL250004680019	1	31	-1.0	-38.13	284.36	2.02	-36.11
N#CCC(NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004680020	0	33	-1.0	-47.02	290.25	3.85	-43.17
N#CCC(NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004680020	1	33	-1.0	-47.02	290.31	3.87	-43.15
O=C(CCC1=N[N-]N=N1)NCC(O)CCC1=CC=CC=C1	REAL250004680021	0	39	-1.0	-40.62	332.01	1.82	-38.80
O=C(CCC1=NN=N[N-]1)NCC(O)CCC1=CC=CC=C1	REAL250004680021	1	39	-1.0	-40.59	332.07	1.83	-38.76
CSC1=C(F)C=C(NC(=O)CCC2=N[N-]N=N2)C=C1F	REAL250004680022	0	30	-1.0	-39.41	287.56	3.77	-35.64
CSC1=C(F)C=C(NC(=O)CCC2=NN=N[N-]2)C=C1F	REAL250004680022	1	30	-1.0	-39.44	287.62	3.79	-35.65
CSCCCCCCNC(=O)CCC1=N[N-]N=N1	REAL250004680023	0	38	-1.0	-40.38	328.40	4.02	-36.36
CSCCCCCCNC(=O)CCC1=NN=N[N-]1	REAL250004680023	1	38	-1.0	-40.39	328.46	4.04	-36.35
N#CC1=CC=C(NNC(=O)CCC2=N[N-]N=N2)C=C1Cl	REAL250004680024	0	29	-1.0	-40.35	284.57	3.01	-37.34
N#CC1=CC=C(NNC(=O)CCC2=NN=N[N-]2)C=C1Cl	REAL250004680024	1	29	-1.0	-40.35	284.62	3.03	-37.32
CSC(CNC(=O)CCC1=N[N-]N=N1)C(C)(C)C	REAL250004680025	0	38	-1.0	-38.29	305.25	3.74	-34.55
CSC(CNC(=O)CCC1=NN=N[N-]1)C(C)(C)C	REAL250004680025	1	38	-1.0	-38.30	305.30	3.75	-34.55
O=C(CCC1=N[N-]N=N1)NC1COC2=CC=CC(F)=C21	REAL250004680026	0	31	-1.0	-41.00	277.76	1.96	-39.04
O=C(CCC1=NN=N[N-]1)NC1COC2=CC=CC(F)=C21	REAL250004680026	1	31	-1.0	-41.01	277.82	1.97	-39.04
CC1=CC=NN1C1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680027	0	36	-1.0	-44.24	309.32	4.66	-39.58
CC1=CC=NN1C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004680027	1	36	-1.0	-44.19	309.38	4.68	-39.51
COC1CC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2C1	REAL250004680028	0	37	-1.0	-40.17	310.44	3.48	-36.69
COC1CC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2C1	REAL250004680028	1	37	-1.0	-40.18	310.50	3.50	-36.68
CC1CC(CCNC(=O)CCC2=N[N-]N=N2)CCO1	REAL250004680029	0	39	-1.0	-39.85	312.20	2.01	-37.84
CC1CC(CCNC(=O)CCC2=NN=N[N-]2)CCO1	REAL250004680029	1	39	-1.0	-39.84	312.26	2.02	-37.82
NC1=NC(Cl)=CC(NNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004680030	0	28	-1.0	-38.69	272.76	1.10	-37.59
NC1=NC(Cl)=CC(NNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004680030	1	28	-1.0	-38.67	272.82	1.12	-37.55
CN1C=NC(C2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C2)=N1	REAL250004680031	0	35	-1.0	-50.57	310.01	4.69	-45.88
CN1C=NC(C2=CC=CC(NC(=O)CCC3=N[N-]N=N3)=C2)=N1	REAL250004680031	1	35	-1.0	-50.60	309.95	4.68	-45.92
O=C(CCC1=N[N-]N=N1)N1CCOC(C2=NOC=N2)C1	REAL250004680032	0	32	-1.0	-44.73	277.21	-1.21	-45.94
O=C(CCC1=NN=N[N-]1)N1CCOC(C2=NOC=N2)C1	REAL250004680032	1	32	-1.0	-44.73	277.26	-1.20	-45.93
CC1(NC(=O)CCC2=N[N-]N=N2)CCC(F)(F)CC1	REAL250004680033	0	35	-1.0	-39.35	280.49	3.39	-35.96
CC1(NC(=O)CCC2=NN=N[N-]2)CCC(F)(F)CC1	REAL250004680033	1	35	-1.0	-39.40	280.55	3.41	-35.99
O=C(CCC1=N[N-]N=N1)NC1=CN=C2CCCCC2=C1	REAL250004680034	0	35	-1.0	-40.06	289.60	3.27	-36.79
O=C(CCC1=NN=N[N-]1)NC1=CN=C2CCCCC2=C1	REAL250004680034	1	35	-1.0	-40.08	289.65	3.28	-36.80
CC(C)OC1=CC(O)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680035	0	37	-1.0	-40.99	312.44	0.78	-40.21
CC(C)OC1=CC(O)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004680035	1	37	-1.0	-40.97	312.50	0.79	-40.18
COCCNC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680036	0	38	-1.0	-41.74	318.10	1.56	-40.18
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CC(=O)OCC(CO)NC(=O)CCC1=N[N-]N=N1	REAL250004680040	0	32	-1.0	-42.44	282.08	-0.81	-43.25
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CCCN1C=CC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004680041	0	36	-1.0	-40.59	308.25	4.02	-36.57
CCCN1C=CC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004680041	1	36	-1.0	-40.59	308.31	4.03	-36.56
COC1=CC=C2NC(NC(=O)CCC3=N[N-]N=N3)=CC2=C1	REAL250004680043	0	34	-1.0	-44.15	291.87	2.81	-41.34
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CCOC(=O)CC(C)NC(=O)CCC1=N[N-]N=N1	REAL250004680067	0	34	-1.0	-46.04	294.36	2.49	-43.55
CCOC(=O)CC(C)NC(=O)CCC1=NN=N[N-]1	REAL250004680067	1	34	-1.0	-46.06	294.41	2.51	-43.55
COC1=CC=C2CCCC2=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680068	0	37	-1.0	-43.39	310.77	3.90	-39.49
COC1=CC=C2CCCC2=C1NC(=O)CCC1=NN=N[N-]1	REAL250004680068	1	37	-1.0	-43.39	310.83	3.92	-39.47
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CC1CCN(C(=O)CCC2=N[N-]N=N2)CCS1	REAL250004680070	0	33	-1.0	-41.37	273.11	4.17	-37.20
CC1CCN(C(=O)CCC2=NN=N[N-]2)CCS1	REAL250004680070	1	33	-1.0	-41.35	273.17	4.18	-37.17
CC1CCSCCN1C(=O)CCC1=N[N-]N=N1	REAL250004680071	0	33	-1.0	-41.86	264.33	4.10	-37.76
CC1CCSCCN1C(=O)CCC1=NN=N[N-]1	REAL250004680071	1	33	-1.0	-41.86	264.39	4.12	-37.74
C[C@@H](CNC(=O)OC(C)(C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004680072	0	42	-1.0	-41.09	344.00	0.57	-40.52
C[C@@H](CNC(=O)OC(C)(C)C)NC(=O)CCC1=NN=N[N-]1	REAL250004680072	1	42	-1.0	-41.06	344.06	0.58	-40.48
CC(C)OC1=CC=C(N(C)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004680073	0	39	-1.0	-40.60	323.09	5.15	-35.45
CC(C)OC1=CC=C(N(C)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004680073	1	39	-1.0	-40.59	323.15	5.18	-35.41
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COC(=O)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1O	REAL250004680075	0	33	-1.0	-42.09	295.23	1.27	-40.82
COC(=O)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1O	REAL250004680075	1	33	-1.0	-42.12	295.29	1.29	-40.83
CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C(=O)N1	REAL250004680076	0	32	-1.0	-49.64	282.69	0.19	-49.45
CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C(=O)N1	REAL250004680076	1	32	-1.0	-49.62	282.75	0.20	-49.42
O=C(CCC1=N[N-]N=N1)NC1CC2=CC=CC(O)=C2C1	REAL250004680077	0	34	-1.0	-40.94	291.50	1.13	-39.81
O=C(CCC1=NN=N[N-]1)NC1CC2=CC=CC(O)=C2C1	REAL250004680077	1	34	-1.0	-40.91	291.56	1.15	-39.76
CC1CN(C(=O)CCC2=N[N-]N=N2)CCS(=O)(=O)C1	REAL250004680078	0	35	-1.0	-55.18	283.31	0.71	-54.47
CC1CN(C(=O)CCC2=NN=N[N-]2)CCS(=O)(=O)C1	REAL250004680078	1	35	-1.0	-55.19	283.37	0.73	-54.46
CCN1C=CC(CN(C)C(=O)CCC2=N[N-]N=N2)=C1	REAL250004680079	0	36	-1.0	-41.33	304.85	5.40	-35.93
CCN1C=CC(CN(C)C(=O)CCC2=NN=N[N-]2)=C1	REAL250004680079	1	36	-1.0	-41.30	304.90	5.41	-35.89
CC1C2=NN=CN2CCN1C(=O)CCC1=N[N-]N=N1	REAL250004680081	0	32	-1.0	-44.26	264.02	3.94	-40.32
CC1C2=NN=CN2CCN1C(=O)CCC1=NN=N[N-]1	REAL250004680081	1	32	-1.0	-44.28	264.08	3.95	-40.33
CN(CC1=CC=C(F)C(Cl)=C1)C(=O)CCC1=N[N-]N=N1	REAL250004680082	0	32	-1.0	-39.61	297.37	5.37	-34.24
CN(CC1=CC=C(F)C(Cl)=C1)C(=O)CCC1=NN=N[N-]1	REAL250004680082	1	32	-1.0	-39.58	297.43	5.38	-34.20
CC(C)(C)OC1CC(CCNC(=O)CCC2=N[N-]N=N2)C1	REAL250004680083	0	45	-1.0	-39.97	358.04	3.63	-36.34
CC(C)(C)OC1CC(CCNC(=O)CCC2=NN=N[N-]2)C1	REAL250004680083	1	45	-1.0	-39.97	358.10	3.65	-36.32
COC(=O)[C@]1(C)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004680084	0	35	-1.0	-44.16	291.57	3.58	-40.58
COC(=O)[C@]1(C)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004680084	1	35	-1.0	-44.22	291.63	3.60	-40.62
CC(C)[C@H](NC(=O)CCC1=N[N-]N=N1)C(C)(C)O	REAL250004680085	0	38	-1.0	-38.11	292.14	0.48	-37.63
CC(C)[C@H](NC(=O)CCC1=NN=N[N-]1)C(C)(C)O	REAL250004680085	1	38	-1.0	-38.10	292.20	0.49	-37.61
CN(CC1=C2C=CNC2=CC=C1)C(=O)CCC1=N[N-]N=N1	REAL250004680086	0	36	-1.0	-43.60	300.11	4.58	-39.02
CN(CC1=C2C=CNC2=CC=C1)C(=O)CCC1=NN=N[N-]1	REAL250004680086	1	36	-1.0	-43.60	300.17	4.60	-39.00
O=C(CCC1=N[N-]N=N1)NCC1=CC=C(C2CCC2)C=C1	REAL250004680087	0	39	-1.0	-38.67	323.35	5.29	-33.38
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(C2CCC2)C=C1	REAL250004680087	1	39	-1.0	-38.65	323.41	5.30	-33.35
CC(=CC1=CC=CC=C1)CN(C)C(=O)CCC1=N[N-]N=N1	REAL250004680088	0	39	-1.0	-40.74	323.78	6.61	-34.13
CC(=CC1=CC=CC=C1)CN(C)C(=O)CCC1=NN=N[N-]1	REAL250004680088	1	39	-1.0	-40.73	323.84	6.62	-34.11
COC1=CC=CC(Cl)=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004680089	0	33	-1.0	-42.17	299.80	2.46	-39.71
COC1=CC=CC(Cl)=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004680089	1	33	-1.0	-42.17	299.85	2.47	-39.70
O=C(CCC1=N[N-]N=N1)NCCC1CC2=CC=CC=C2C1	REAL250004680090	0	39	-1.0	-40.72	322.57	5.25	-35.47
O=C(CCC1=NN=N[N-]1)NCCC1CC2=CC=CC=C2C1	REAL250004680090	1	39	-1.0	-40.71	322.63	5.26	-35.45
CC1CN(C(=O)CCC2=N[N-]N=N2)CC(C)S1=O	REAL250004680091	0	34	-1.0	-44.36	283.03	1.69	-42.67
CC1CN(C(=O)CCC2=NN=N[N-]2)CC(C)S1=O	REAL250004680091	1	34	-1.0	-44.32	283.09	1.71	-42.61
O=C(CCC1=N[N-]N=N1)NCC1CCC2(CCCCC2)O1	REAL250004680092	0	43	-1.0	-40.12	335.65	3.37	-36.75
O=C(CCC1=NN=N[N-]1)NCC1CCC2(CCCCC2)O1	REAL250004680092	1	43	-1.0	-40.14	335.70	3.39	-36.75
CC1CN(C(=O)CCC2=N[N-]N=N2)CCS(=O)C1	REAL250004680093	0	34	-1.0	-43.23	282.43	1.45	-41.78
CC1CN(C(=O)CCC2=NN=N[N-]2)CCS(=O)C1	REAL250004680093	1	34	-1.0	-43.25	282.49	1.46	-41.79
CC(C)OCC(CO)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004680094	0	39	-1.0	-39.49	309.90	1.65	-37.84
CC(C)OCC(CO)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004680094	1	39	-1.0	-39.48	309.96	1.66	-37.82
CC1=C(CNC(=O)CCC2=N[N-]N=N2)C=CC=C1[N+](=O)[O-]	REAL250004680095	0	34	-1.0	-42.74	297.58	3.71	-39.03
CC1=C(CNC(=O)CCC2=NN=N[N-]2)C=CC=C1[N+](=O)[O-]	REAL250004680095	1	34	-1.0	-42.73	297.63	3.73	-39.00
CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004680096	0	41	-1.0	-46.33	328.12	5.47	-40.86
CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004680096	1	41	-1.0	-46.33	328.18	5.49	-40.84
CN(CC1(C2=CC=CC=C2)CC1)C(=O)CCC1=N[N-]N=N1	REAL250004680097	0	39	-1.0	-41.40	319.46	6.58	-34.82
CN(CC1(C2=CC=CC=C2)CC1)C(=O)CCC1=NN=N[N-]1	REAL250004680097	1	39	-1.0	-41.37	319.52	6.59	-34.78
CNC(=O)N1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004680098	0	35	-1.0	-43.72	284.86	0.64	-43.08
CNC(=O)N1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004680098	1	35	-1.0	-43.72	284.92	0.66	-43.06
C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1=CC2=CC=CC=C2O1	REAL250004680099	0	35	-1.0	-40.62	305.45	4.03	-36.59
C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1=CC2=CC=CC=C2O1	REAL250004680099	1	35	-1.0	-40.66	305.51	4.04	-36.62
CC(C)C(CNC(=O)CCC1=N[N-]N=N1)C1=CC=NN1C	REAL250004680100	0	41	-1.0	-42.02	327.97	2.71	-39.31
CC(C)C(CNC(=O)CCC1=NN=N[N-]1)C1=CC=NN1C	REAL250004680100	1	41	-1.0	-42.04	328.03	2.72	-39.32
O=C(CCC1=N[N-]N=N1)NCC1=CC=CC(C(F)F)=C1	REAL250004680101	0	32	-1.0	-40.53	289.77	3.56	-36.97
O=C(CCC1=NN=N[N-]1)NCC1=CC=CC(C(F)F)=C1	REAL250004680101	1	32	-1.0	-40.57	289.82	3.57	-37.00
CN(CC1(O)CCOCC1)C(=O)CCC1=N[N-]N=N1	REAL250004680102	0	37	-1.0	-42.44	286.83	0.25	-42.19
CN(CC1(O)CCOCC1)C(=O)CCC1=NN=N[N-]1	REAL250004680102	1	37	-1.0	-42.42	286.89	0.27	-42.15
O=C(CCC1=N[N-]N=N1)N1CCCC(OCCO)C1	REAL250004680103	0	37	-1.0	-42.30	301.31	-0.33	-42.63
O=C(CCC1=NN=N[N-]1)N1CCCC(OCCO)C1	REAL250004680103	1	37	-1.0	-42.26	301.36	-0.32	-42.58
CC1=CC=C(CC(CO)NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004680104	0	39	-1.0	-41.22	328.93	1.89	-39.33
CC1=CC=C(CC(CO)NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004680104	1	39	-1.0	-41.20	328.98	1.91	-39.29
CC1=CC=CC(CC(CO)NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004680105	0	39	-1.0	-41.23	328.98	1.89	-39.34
CC1=CC=CC(CC(CO)NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004680105	1	39	-1.0	-41.28	329.04	1.90	-39.38
COC(=O)C1C(O)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004680106	0	36	-1.0	-49.30	292.26	1.88	-47.42
COC(=O)C1C(O)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004680106	1	36	-1.0	-49.33	292.32	1.89	-47.44
O=C(CCC1=N[N-]N=N1)NC1CCOC2=CC=C(F)C=C21	REAL250004680107	0	34	-1.0	-43.24	288.64	2.58	-40.66
O=C(CCC1=NN=N[N-]1)NC1CCOC2=CC=C(F)C=C21	REAL250004680107	1	34	-1.0	-43.23	288.70	2.59	-40.64
CNC(=O)C(NC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004680108	0	35	-1.0	-41.62	287.29	-0.47	-42.09
CNC(=O)C(NC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004680108	1	35	-1.0	-41.62	287.35	-0.46	-42.08
O=C(CCC1=N[N-]N=N1)NC1=CC=C(OC2COC2)C=C1	REAL250004680109	0	35	-1.0	-40.67	299.44	1.38	-39.29
O=C(CCC1=NN=N[N-]1)NC1=CC=C(OC2COC2)C=C1	REAL250004680109	1	35	-1.0	-40.66	299.50	1.40	-39.26
COC1=CC(OC)=CC(N(C)C(=O)CCC2=N[N-]N=N2)=C1	REAL250004680110	0	37	-1.0	-43.58	312.64	2.92	-40.66
COC1=CC(OC)=CC(N(C)C(=O)CCC2=NN=N[N-]2)=C1	REAL250004680110	1	37	-1.0	-43.52	312.70	2.94	-40.58
O=C(CCC1=N[N-]N=N1)NC1CCC2(CCCCC2)CC1	REAL250004680111	0	45	-1.0	-39.06	328.50	4.86	-34.20
O=C(CCC1=NN=N[N-]1)NC1CCC2(CCCCC2)CC1	REAL250004680111	1	45	-1.0	-39.02	328.56	4.87	-34.15
CC1(C)C(C(F)(F)F)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004680112	0	35	-1.0	-39.81	284.37	4.04	-35.77
CC1(C)C(C(F)(F)F)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004680112	1	35	-1.0	-39.82	284.43	4.06	-35.76
CN1C=C(C2CCCCN2C(=O)CCC2=NN=N[N-]2)C=N1	REAL250004680113	0	39	-1.0	-43.70	310.19	3.93	-39.77
CN1C=C(C2CCCCN2C(=O)CCC2=N[N-]N=N2)C=N1	REAL250004680113	1	39	-1.0	-43.64	310.14	3.92	-39.72
CCC1(CC)CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004680114	0	44	-1.0	-38.44	306.32	5.45	-32.99
CCC1(CC)CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004680114	1	44	-1.0	-38.42	306.38	5.46	-32.96
CCC(O)(CC)CCNC(=O)CCC1=N[N-]N=N1	REAL250004680115	0	38	-1.0	-39.37	299.57	-0.05	-39.42
CCC(O)(CC)CCNC(=O)CCC1=NN=N[N-]1	REAL250004680115	1	38	-1.0	-39.40	299.63	-0.04	-39.44
CC(CCNC(=O)CCC1=N[N-]N=N1)CC(C)(C)C	REAL250004680116	0	43	-1.0	-38.55	325.21	3.94	-34.61
CC(CCNC(=O)CCC1=NN=N[N-]1)CC(C)(C)C	REAL250004680116	1	43	-1.0	-38.57	325.27	3.95	-34.62
CC1CS(=O)(=O)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004680117	0	32	-1.0	-43.49	268.64	-0.42	-43.91
CC1CS(=O)(=O)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004680117	1	32	-1.0	-43.43	268.70	-0.40	-43.83
O=C(CCC1=N[N-]N=N1)NCC1=C2NC=CC2=CC=C1	REAL250004680118	0	33	-1.0	-40.32	288.95	2.70	-37.62
O=C(CCC1=NN=N[N-]1)NCC1=C2NC=CC2=CC=C1	REAL250004680118	1	33	-1.0	-40.35	289.01	2.71	-37.64
COCCC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680119	0	36	-1.0	-39.93	303.20	3.27	-36.66
COCCC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004680119	1	36	-1.0	-39.97	303.26	3.28	-36.69
O=C(CCC1=N[N-]N=N1)NCCOC(F)(F)F	REAL250004680120	0	26	-1.0	-39.45	249.61	-0.65	-40.10
O=C(CCC1=NN=N[N-]1)NCCOC(F)(F)F	REAL250004680120	1	26	-1.0	-39.51	249.67	-0.64	-40.15
O=C(CCC1=N[N-]N=N1)N1CCCC2(CCCCC2)CC1	REAL250004680121	0	45	-1.0	-38.63	316.95	5.63	-33.00
O=C(CCC1=NN=N[N-]1)N1CCCC2(CCCCC2)CC1	REAL250004680121	1	45	-1.0	-38.63	317.01	5.64	-32.99
CC1=CC=CC=C1CC(CO)NC(=O)CCC1=N[N-]N=N1	REAL250004680122	0	39	-1.0	-41.22	324.85	1.57	-39.65
CC1=CC=CC=C1CC(CO)NC(=O)CCC1=NN=N[N-]1	REAL250004680122	1	39	-1.0	-41.29	324.91	1.59	-39.70
COC(CCNC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004680123	0	32	-1.0	-40.42	287.57	0.58	-39.84
COC(CCNC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004680123	1	32	-1.0	-40.43	287.63	0.60	-39.83
C[C@H](NC(=O)CCC1=N[N-]N=N1)C1=CC2=CC=CC=C2O1	REAL250004680124	0	35	-1.0	-40.66	305.46	4.03	-36.63
C[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC2=CC=CC=C2O1	REAL250004680124	1	35	-1.0	-40.65	305.52	4.04	-36.61
CC(C)(C)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004680125	0	41	-1.0	-38.72	304.19	4.82	-33.90
CC(C)(C)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004680125	1	41	-1.0	-38.73	304.25	4.83	-33.90
CN1C=CC2=CC=CC(NC(=O)CCC3=N[N-]N=N3)=C21	REAL250004680126	0	33	-1.0	-42.18	278.56	4.59	-37.59
CN1C=CC2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C21	REAL250004680126	1	33	-1.0	-42.20	278.62	4.61	-37.59
CCCN1CCCN(C(=O)CCC2=N[N-]N=N2)CC1=O	REAL250004680127	0	39	-1.0	-50.01	312.19	3.56	-46.45
CCCN1CCCN(C(=O)CCC2=NN=N[N-]2)CC1=O	REAL250004680127	1	39	-1.0	-49.99	312.24	3.57	-46.42
O=C(CCC1=N[N-]N=N1)NNC1=NC=NC=C1Cl	REAL250004680128	0	26	-1.0	-38.62	255.18	1.84	-36.78
O=C(CCC1=NN=N[N-]1)NNC1=NC=NC=C1Cl	REAL250004680128	1	26	-1.0	-38.62	255.24	1.86	-36.76
CC1CN(C(=O)CCC2=N[N-]N=N2)CC(CO)O1	REAL250004680129	0	34	-1.0	-40.85	280.29	-1.21	-42.06
CC1CN(C(=O)CCC2=NN=N[N-]2)CC(CO)O1	REAL250004680129	1	34	-1.0	-40.88	280.35	-1.20	-42.08
CCN1CCCN(C(=O)CCC2=N[N-]N=N2)CC1=O	REAL250004680130	0	36	-1.0	-49.93	290.69	2.80	-47.13
CCN1CCCN(C(=O)CCC2=NN=N[N-]2)CC1=O	REAL250004680130	1	36	-1.0	-49.95	290.74	2.81	-47.14
O=C(CCC1=N[N-]N=N1)N1CCCN(C(=O)C2CC2)CC1	REAL250004680131	0	40	-1.0	-43.07	319.34	4.63	-38.44
O=C(CCC1=NN=N[N-]1)N1CCCN(C(=O)C2CC2)CC1	REAL250004680131	1	40	-1.0	-43.10	319.40	4.65	-38.45
CC1=C(NC(=O)CCC2=N[N-]N=N2)C=C2NC=CC2=C1	REAL250004680132	0	33	-1.0	-42.51	280.55	3.46	-39.05
CC1=C(NC(=O)CCC2=NN=N[N-]2)C=C2NC=CC2=C1	REAL250004680132	1	33	-1.0	-42.54	280.61	3.47	-39.07
COC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1F	REAL250004680133	0	30	-1.0	-40.15	267.50	1.94	-38.21
COC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1F	REAL250004680133	1	30	-1.0	-40.16	267.56	1.96	-38.20
CN1N=CC2=C(NC(=O)CCC3=NN=N[N-]3)C=CC=C21	REAL250004680134	0	32	-1.0	-42.18	280.77	2.52	-39.66
CN1N=CC2=C(NC(=O)CCC3=N[N-]N=N3)C=CC=C21	REAL250004680134	1	32	-1.0	-42.15	280.71	2.51	-39.64
O=C(CCC1=N[N-]N=N1)OC1=CC=C2CCC(=O)NC2=C1	REAL250004680135	0	33	-1.0	-42.68	290.82	4.06	-38.62
O=C(CCC1=NN=N[N-]1)OC1=CC=C2CCC(=O)NC2=C1	REAL250004680135	1	33	-1.0	-42.69	290.88	4.08	-38.61
C[C@@H](O)CN1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004680136	0	38	-1.0	-40.14	301.87	-1.37	-41.51
C[C@@H](O)CN1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004680136	1	38	-1.0	-40.15	301.93	-1.35	-41.50
COC(=O)C1CCN(C(=O)CCC2=N[N-]N=N2)C1C	REAL250004680139	0	35	-1.0	-42.23	288.95	3.30	-38.93
COC(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)C1C	REAL250004680139	1	35	-1.0	-42.23	289.01	3.32	-38.91
CC1CN(C(=O)CCC2=N[N-]N=N2)CCN1CC(C)(C)O	REAL250004680140	1	44	-1.0	-41.08	316.74	-0.21	-41.29
CC1CN(C(=O)CCC2=NN=N[N-]2)CCN1CC(C)(C)O	REAL250004680140	1	44	-1.0	-41.10	316.80	-0.20	-41.30
CCOC1CC(CO)(NC(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004680141	0	43	-1.0	-41.23	333.24	-0.16	-41.39
CCOC1CC(CO)(NC(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004680141	1	43	-1.0	-41.25	333.29	-0.15	-41.40
CC(C)(C)C1=CC=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004680142	0	41	-1.0	-38.55	316.30	5.51	-33.04
CC(C)(C)C1=CC=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004680142	1	41	-1.0	-38.55	316.36	5.52	-33.03
CC1CN(CC(C)(C)O)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004680143	1	44	-1.0	-40.13	332.71	0.92	-39.21
CC1CN(CC(C)(C)O)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004680143	1	44	-1.0	-40.12	332.76	0.93	-39.19
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)CCN1CCO	REAL250004680144	1	41	-1.0	-40.89	307.74	-0.67	-41.56
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)CCN1CCO	REAL250004680144	1	41	-1.0	-40.88	307.79	-0.65	-41.53
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)CC(C)(C)O1	REAL250004680145	0	39	-1.0	-38.46	304.36	3.14	-35.32
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)CC(C)(C)O1	REAL250004680145	1	39	-1.0	-38.45	304.42	3.15	-35.30
O=C(CCC1=N[N-]N=N1)N[C@H]1CCOC2=C(F)C=CC=C21	REAL250004680146	0	34	-1.0	-40.63	288.38	2.59	-38.04
O=C(CCC1=NN=N[N-]1)N[C@H]1CCOC2=C(F)C=CC=C21	REAL250004680146	1	34	-1.0	-40.58	288.44	2.61	-37.97
NC1=NN=C(CCNC(=O)CCC2=N[N-]N=N2)O1	REAL250004680147	0	29	-1.0	-46.19	264.51	-6.22	-52.41
NC1=NN=C(CCNC(=O)CCC2=NN=N[N-]2)O1	REAL250004680147	1	29	-1.0	-46.22	264.56	-6.20	-52.42
C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=C(Cl)C=N1	REAL250004680148	0	31	-1.0	-39.53	288.24	2.43	-37.10
C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=C(Cl)C=N1	REAL250004680148	1	31	-1.0	-39.54	288.30	2.44	-37.10
C[C@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=C(Cl)C=N1	REAL250004680149	0	31	-1.0	-39.54	288.25	2.43	-37.11
C[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=C(Cl)C=N1	REAL250004680149	1	31	-1.0	-39.52	288.30	2.44	-37.08
CC(C)(CC1CCCCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004680150	0	47	-1.0	-38.43	332.59	4.90	-33.53
CC(C)(CC1CCCCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004680150	1	47	-1.0	-38.38	332.65	4.91	-33.47
COCCOC1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004680151	0	37	-1.0	-41.51	310.51	1.31	-40.20
COCCOC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004680151	1	37	-1.0	-41.49	310.57	1.33	-40.16
CCC1(C)CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004680152	0	36	-1.0	-38.35	280.36	2.68	-35.67
CCC1(C)CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004680152	1	36	-1.0	-38.36	280.42	2.69	-35.67
COC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(O)=C1	REAL250004680153	0	31	-1.0	-40.10	271.34	-0.87	-40.97
COC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(O)=C1	REAL250004680153	1	31	-1.0	-40.11	271.40	-0.86	-40.97
CC(C)(CC(F)(F)F)NC(=O)CCC1=N[N-]N=N1	REAL250004680154	0	31	-1.0	-40.38	261.89	2.35	-38.03
CC(C)(CC(F)(F)F)NC(=O)CCC1=NN=N[N-]1	REAL250004680154	1	31	-1.0	-40.39	261.95	2.36	-38.03
CC(C)(C)C1CCCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004680155	0	47	-1.0	-39.36	340.60	4.87	-34.49
CC(C)(C)C1CCCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004680155	1	47	-1.0	-39.37	340.65	4.88	-34.49
CCOC(=O)C(CC)N(C(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004680156	0	41	-1.0	-41.31	326.36	5.54	-35.77
CCOC(=O)C(CC)N(C(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004680156	1	41	-1.0	-41.33	326.42	5.56	-35.77
NC(=O)C1C2CCCC2CN1C(=O)CCC1=N[N-]N=N1	REAL250004680157	0	37	-1.0	-48.00	291.16	0.51	-47.49
NC(=O)C1C2CCCC2CN1C(=O)CCC1=NN=N[N-]1	REAL250004680157	1	37	-1.0	-47.97	291.22	0.52	-47.45
CN1CCC(NC(=O)CCC2=N[N-]N=N2)CC1=O	REAL250004680158	0	33	-1.0	-46.31	276.58	0.41	-45.90
CN1CCC(NC(=O)CCC2=NN=N[N-]2)CC1=O	REAL250004680158	1	33	-1.0	-46.34	276.64	0.42	-45.92
CCOCCOCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004680159	0	39	-1.0	-40.02	324.48	2.17	-37.85
CCOCCOCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004680159	1	39	-1.0	-40.02	324.53	2.19	-37.83
CC1=CC(C2CCCN2C(=O)CCC2=N[N-]N=N2)=CC(C)=C1	REAL250004680160	0	42	-1.0	-41.81	342.03	7.49	-34.32
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CCOC(CCNC(=O)CCC1=N[N-]N=N1)OCC	REAL250004680161	0	39	-1.0	-41.09	322.62	1.32	-39.77
CCOC(CCNC(=O)CCC1=NN=N[N-]1)OCC	REAL250004680161	1	39	-1.0	-41.07	322.68	1.33	-39.74
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CCCN(CC(=O)OC)C(=O)CCC1=NN=N[N-]1	REAL250004680162	1	34	-1.0	-43.64	291.73	3.88	-39.76
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CN(C(=O)CCC1=NN=N[N-]1)C1CCCC2=CC=CN=C21	REAL250004680163	1	38	-1.0	-45.07	306.66	4.77	-40.30
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CC1(C)CCCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004680165	0	38	-1.0	-39.03	293.90	3.26	-35.77
CC1(C)CCCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004680165	1	38	-1.0	-39.06	293.96	3.28	-35.78
COC(COCCNC(=O)CCC1=N[N-]N=N1)OC	REAL250004680166	0	37	-1.0	-44.83	312.99	-0.66	-45.49
COC(COCCNC(=O)CCC1=NN=N[N-]1)OC	REAL250004680166	1	37	-1.0	-44.83	313.05	-0.64	-45.47
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NC(=O)C1=NOC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004680167	1	31	-1.0	-43.34	280.56	-3.87	-47.21
CN1C=CC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C21	REAL250004680168	0	33	-1.0	-43.18	285.29	4.34	-38.84
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CC(NC(=O)CCC1=N[N-]N=N1)C1=NN(C)C=N1	REAL250004680169	0	31	-1.0	-44.73	275.34	1.73	-43.00
CC(NC(=O)CCC1=NN=N[N-]1)C1=NN(C)C=N1	REAL250004680169	1	31	-1.0	-44.78	275.40	1.74	-43.04
CC(C)C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004680170	0	38	-1.0	-39.12	291.47	4.54	-34.58
CC(C)C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004680170	1	38	-1.0	-39.13	291.52	4.55	-34.58
COC1=CC=C(NNC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004680171	0	31	-1.0	-40.44	275.31	0.73	-39.71
COC1=CC=C(NNC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004680171	1	31	-1.0	-40.44	275.36	0.74	-39.70
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CC1CCCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004680173	0	38	-1.0	-39.33	292.10	3.40	-35.93
CC1CCCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004680173	1	38	-1.0	-39.32	292.15	3.41	-35.91
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CCN(C(=O)CCC1=N[N-]N=N1)C1=CC=C2NC=CC2=C1	REAL250004680177	0	36	-1.0	-43.47	304.62	5.17	-38.30
CCN(C(=O)CCC1=NN=N[N-]1)C1=CC=C2NC=CC2=C1	REAL250004680177	1	36	-1.0	-43.45	304.68	5.18	-38.27
CC1(C)CCCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004680178	0	38	-1.0	-39.53	278.85	4.56	-34.97
CC1(C)CCCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004680178	1	38	-1.0	-39.53	278.91	4.58	-34.95
CC(C)C(CC(F)(F)F)NC(=O)CCC1=N[N-]N=N1	REAL250004680179	0	34	-1.0	-41.68	284.49	3.55	-38.13
CC(C)C(CC(F)(F)F)NC(=O)CCC1=NN=N[N-]1	REAL250004680179	1	34	-1.0	-41.70	284.55	3.56	-38.14
COCCCN(CCO)C(=O)CCC1=N[N-]N=N1	REAL250004680180	0	36	-1.0	-41.45	300.18	-0.67	-42.12
COCCCN(CCO)C(=O)CCC1=NN=N[N-]1	REAL250004680180	1	36	-1.0	-41.51	300.24	-0.66	-42.17
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COCC1CN(C(=O)CCC2=N[N-]N=N2)CC(C)O1	REAL250004680185	0	37	-1.0	-39.76	302.55	1.15	-38.61
COCC1CN(C(=O)CCC2=NN=N[N-]2)CC(C)O1	REAL250004680185	1	37	-1.0	-39.76	302.61	1.17	-38.59
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)CCC1O	REAL250004680186	0	36	-1.0	-40.47	280.73	0.98	-39.49
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)CCC1O	REAL250004680186	1	36	-1.0	-40.48	280.78	0.99	-39.49
CC1CN(C)C(=O)CN1C(=O)CCC1=N[N-]N=N1	REAL250004680187	0	33	-1.0	-42.31	266.64	1.49	-40.82
CC1CN(C)C(=O)CN1C(=O)CCC1=NN=N[N-]1	REAL250004680187	1	33	-1.0	-42.33	266.70	1.50	-40.83
CCCC1(C)C(=O)NCCN1C(=O)CCC1=N[N-]N=N1	REAL250004680188	0	39	-1.0	-40.73	299.77	1.47	-39.26
CCCC1(C)C(=O)NCCN1C(=O)CCC1=NN=N[N-]1	REAL250004680188	1	39	-1.0	-40.73	299.83	1.49	-39.24
O=C(CCC1=N[N-]N=N1)N[C@H](CO)CC1=CC=CC=C1	REAL250004680189	0	36	-1.0	-41.07	307.52	1.22	-39.85
O=C(CCC1=NN=N[N-]1)N[C@H](CO)CC1=CC=CC=C1	REAL250004680189	1	36	-1.0	-41.09	307.57	1.23	-39.86
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CNS(=O)(=O)CCNC(=O)CCC1=N[N-]N=N1	REAL250004680191	0	30	-1.0	-48.59	275.77	-4.11	-52.70
CNS(=O)(=O)CCNC(=O)CCC1=NN=N[N-]1	REAL250004680191	1	30	-1.0	-48.56	275.83	-4.10	-52.66
CCOC(=O)[C@@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004680193	0	35	-1.0	-46.69	295.08	4.42	-42.27
CCOC(=O)[C@@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004680193	1	35	-1.0	-46.68	295.13	4.44	-42.24
COC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C2=NC=CC=C12	REAL250004680194	0	35	-1.0	-43.26	300.61	2.48	-40.78
COC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C2=NC=CC=C12	REAL250004680194	1	35	-1.0	-43.24	300.56	2.47	-40.77
C#CCOC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680195	0	32	-1.0	-42.47	287.97	3.47	-39.00
C#CCOC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004680195	1	32	-1.0	-42.47	288.02	3.48	-38.99
N#CC1(NC(=O)CCC2=N[N-]N=N2)CCC2=CC=CC=C2C1	REAL250004680196	0	37	-1.0	-45.63	309.99	4.24	-41.39
N#CC1(NC(=O)CCC2=NN=N[N-]2)CCC2=CC=CC=C2C1	REAL250004680196	1	37	-1.0	-45.65	310.05	4.26	-41.39
CC1=CC=CC(F)=C1NNC(=O)CCC1=N[N-]N=N1	REAL250004680197	0	31	-1.0	-40.37	273.61	3.14	-37.23
CC1=CC=CC(F)=C1NNC(=O)CCC1=NN=N[N-]1	REAL250004680197	1	31	-1.0	-40.38	273.67	3.15	-37.23
COC1=CC(C)=C(NC(=O)CCC2=N[N-]N=N2)C=C1F	REAL250004680198	0	33	-1.0	-43.93	285.01	2.78	-41.15
COC1=CC(C)=C(NC(=O)CCC2=NN=N[N-]2)C=C1F	REAL250004680198	1	33	-1.0	-43.91	285.06	2.79	-41.12
CC(C(=O)NC(C)(C)C)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004680199	0	41	-1.0	-43.53	323.82	2.23	-41.30
CC(C(=O)NC(C)(C)C)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004680199	1	41	-1.0	-43.53	323.88	2.24	-41.29
CC1=CC(C)=C2CCN(C(=O)CCC3=N[N-]N=N3)CC2=C1	REAL250004680200	0	39	-1.0	-39.82	312.26	6.19	-33.63
CC1=CC(C)=C2CCN(C(=O)CCC3=NN=N[N-]3)CC2=C1	REAL250004680200	1	39	-1.0	-39.84	312.32	6.20	-33.64
CC(CNC(=O)CCC1=N[N-]N=N1)C1=NN=CN1C	REAL250004680201	0	34	-1.0	-49.39	292.25	3.01	-46.38
CC(CNC(=O)CCC1=NN=N[N-]1)C1=NN=CN1C	REAL250004680201	1	34	-1.0	-49.38	292.31	3.02	-46.36
COC(=O)C(NC(=O)CCC1=N[N-]N=N1)C1=CN=CN1C	REAL250004680202	0	35	-1.0	-46.51	301.88	2.91	-43.60
COC(=O)C(NC(=O)CCC1=NN=N[N-]1)C1=CN=CN1C	REAL250004680202	1	35	-1.0	-46.52	301.94	2.93	-43.59
COCCOC1COCCC1NC(=O)CCC1=N[N-]N=N1	REAL250004680203	0	41	-1.0	-42.41	334.87	-0.36	-42.77
COCCOC1COCCC1NC(=O)CCC1=NN=N[N-]1	REAL250004680203	1	41	-1.0	-42.40	334.93	-0.35	-42.75
O=C(CCC1=N[N-]N=N1)NCC1(O)CCOCC1	REAL250004680204	0	34	-1.0	-40.12	277.19	-2.24	-42.36
O=C(CCC1=NN=N[N-]1)NCC1(O)CCOCC1	REAL250004680204	1	34	-1.0	-40.18	277.25	-2.23	-42.41
CC(C)C1=CC=CC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004680206	0	38	-1.0	-38.73	317.81	4.62	-34.11
CC(C)C1=CC=CC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004680206	1	38	-1.0	-38.74	317.86	4.63	-34.11
CC1=CC=C2NC(CNC(=O)CCC3=N[N-]N=N3)=NC2=C1	REAL250004680207	0	35	-1.0	-42.97	305.26	2.09	-40.88
CC1=CC=C2NC(CNC(=O)CCC3=NN=N[N-]3)=NC2=C1	REAL250004680207	1	35	-1.0	-42.97	305.32	2.10	-40.87
CC1=CC=C2N=C(CNC(=O)CCC3=N[N-]N=N3)NC2=C1	REAL250004680207	1	35	-1.0	-42.63	305.29	2.08	-40.55
CC1=CC=C2N=C(CNC(=O)CCC3=NN=N[N-]3)NC2=C1	REAL250004680207	1	35	-1.0	-42.64	305.34	2.09	-40.55
COC(=O)C1=NNC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680208	0	29	-1.0	-40.47	264.18	-0.21	-40.68
COC(=O)C1=NNC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004680208	1	29	-1.0	-40.47	264.23	-0.19	-40.66
COC(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004680209	0	32	-1.0	-41.62	285.38	1.84	-39.78
COC(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004680209	1	32	-1.0	-41.64	285.44	1.86	-39.78
O=C(CCC1=N[N-]N=N1)N1CCC(C2=CSC=C2)CC1	REAL250004680210	0	36	-1.0	-39.70	304.28	5.33	-34.37
O=C(CCC1=NN=N[N-]1)N1CCC(C2=CSC=C2)CC1	REAL250004680210	1	36	-1.0	-39.70	304.33	5.34	-34.36
CC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC(C)=C1O	REAL250004680211	0	33	-1.0	-40.81	282.93	1.22	-39.59
CC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC(C)=C1O	REAL250004680211	1	33	-1.0	-40.83	282.99	1.23	-39.60
CN1N=C(CCNC(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004680212	0	38	-1.0	-45.21	329.04	3.36	-41.85
CN1N=C(CCNC(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004680212	1	38	-1.0	-45.21	329.10	3.38	-41.83
CN(C(=O)CCC1=N[N-]N=N1)C1CCCNC1=O	REAL250004680214	0	33	-1.0	-46.77	271.36	0.38	-46.39
CN(C(=O)CCC1=NN=N[N-]1)C1CCCNC1=O	REAL250004680214	1	33	-1.0	-46.78	271.41	0.39	-46.39
CC(C)(O)C1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004680215	0	36	-1.0	-40.81	298.88	1.38	-39.43
CC(C)(O)C1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004680215	1	36	-1.0	-40.84	298.93	1.39	-39.45
NC1=NC=C2CN(C(=O)CCC3=N[N-]N=N3)CCC2=N1	REAL250004680216	0	33	-1.0	-41.64	279.07	2.33	-39.31
NC1=NC=C2CN(C(=O)CCC3=NN=N[N-]3)CCC2=N1	REAL250004680216	1	33	-1.0	-41.68	279.13	2.35	-39.33
O=C(CCC1=N[N-]N=N1)N1CCC2=C(C1)C(=O)NC=N2	REAL250004680217	0	32	-1.0	-49.42	272.98	1.72	-47.70
O=C(CCC1=NN=N[N-]1)N1CCC2=C(C1)C(=O)NC=N2	REAL250004680217	1	32	-1.0	-49.46	273.04	1.73	-47.73
CC1=NN=C(CCNC(=O)CCC2=N[N-]N=N2)N1C	REAL250004680218	0	34	-1.0	-49.30	294.49	2.30	-47.00
CC1=NN=C(CCNC(=O)CCC2=NN=N[N-]2)N1C	REAL250004680218	1	34	-1.0	-49.31	294.55	2.32	-46.99
O=C(CCC1=N[N-]N=N1)NC(CO)CC1=CC=NC=C1	REAL250004680219	0	35	-1.0	-43.22	302.63	-0.55	-43.77
O=C(CCC1=NN=N[N-]1)NC(CO)CC1=CC=NC=C1	REAL250004680219	1	35	-1.0	-43.22	302.69	-0.54	-43.76
O=C(CCC1=N[N-]N=N1)N1CC2(CC2)C2=CC=CC=C21	REAL250004680220	0	34	-1.0	-40.78	284.00	5.84	-34.94
O=C(CCC1=NN=N[N-]1)N1CC2(CC2)C2=CC=CC=C21	REAL250004680220	1	34	-1.0	-40.78	284.06	5.85	-34.93
CSCC1=CC=CC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004680221	0	36	-1.0	-40.11	323.71	4.58	-35.53
CSCC1=CC=CC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004680221	1	36	-1.0	-40.08	323.76	4.59	-35.49
O=C(CCC1=N[N-]N=N1)N1CCOCC2(CCCC2)C1	REAL250004680222	0	40	-1.0	-38.35	300.89	3.67	-34.68
O=C(CCC1=NN=N[N-]1)N1CCOCC2(CCCC2)C1	REAL250004680222	1	40	-1.0	-38.35	300.94	3.69	-34.66
O=C(CCC1=N[N-]N=N1)NC1CCC(CC2=CC=CC=C2)C1	REAL250004680223	0	42	-1.0	-40.33	342.50	6.19	-34.14
O=C(CCC1=NN=N[N-]1)NC1CCC(CC2=CC=CC=C2)C1	REAL250004680223	1	42	-1.0	-40.32	342.56	6.21	-34.11
CC1=CC=C2C(CCNC(=O)CCC3=N[N-]N=N3)=CNC2=C1	REAL250004680224	0	39	-1.0	-43.74	332.37	4.18	-39.56
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CC1CCN(C(=O)CCC2=N[N-]N=N2)CC12CCCCC2	REAL250004680289	0	45	-1.0	-39.27	319.10	6.06	-33.21
CC1CCN(C(=O)CCC2=NN=N[N-]2)CC12CCCCC2	REAL250004680289	1	45	-1.0	-39.30	319.16	6.07	-33.23
CC1CCN(C(=O)CCC2=N[N-]N=N2)C(C(N)=O)C1	REAL250004680290	0	36	-1.0	-47.33	287.34	1.31	-46.02
CC1CCN(C(=O)CCC2=NN=N[N-]2)C(C(N)=O)C1	REAL250004680290	1	36	-1.0	-47.31	287.40	1.32	-45.99
O=C(CCC1=N[N-]N=N1)N1CCCC(OCC2CC2)C1	REAL250004680291	0	40	-1.0	-38.99	321.59	4.37	-34.62
O=C(CCC1=NN=N[N-]1)N1CCCC(OCC2CC2)C1	REAL250004680291	1	40	-1.0	-38.99	321.65	4.38	-34.61
CC(C)CN1CCN(C(=O)CCC2=N[N-]N=N2)C(C)C1=O	REAL250004680292	0	42	-1.0	-42.99	330.21	3.87	-39.12
CC(C)CN1CCN(C(=O)CCC2=NN=N[N-]2)C(C)C1=O	REAL250004680292	1	42	-1.0	-43.03	330.27	3.88	-39.15
O=C(CCC1=N[N-]N=N1)N1CCOC2(CCOC2)C1	REAL250004680293	0	35	-1.0	-40.02	277.60	0.36	-39.66
O=C(CCC1=NN=N[N-]1)N1CCOC2(CCOC2)C1	REAL250004680293	1	35	-1.0	-40.05	277.65	0.37	-39.68
CC(C)(C)C1=CC=C2C(=C1)CCN2C(=O)CCC1=N[N-]N=N1	REAL250004680294	0	42	-1.0	-41.43	332.21	7.11	-34.32
CC(C)(C)C1=CC=C2C(=C1)CCN2C(=O)CCC1=NN=N[N-]1	REAL250004680294	1	42	-1.0	-41.43	332.27	7.13	-34.30
COC1=CC(Cl)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004680295	0	30	-1.0	-38.69	277.05	2.51	-36.18
COC1=CC(Cl)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004680295	1	30	-1.0	-38.66	277.10	2.52	-36.14
O=C(CCC1=NN=N[N-]1)N1CCC(CN2C=NC=N2)CC1	REAL250004680296	0	38	-1.0	-45.84	307.93	6.04	-39.80
O=C(CCC1=N[N-]N=N1)N1CCC(CN2C=NC=N2)CC1	REAL250004680296	1	38	-1.0	-45.83	307.87	6.03	-39.80
CCC1(CO)CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004680297	0	39	-1.0	-43.25	295.84	1.51	-41.74
CCC1(CO)CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004680297	1	39	-1.0	-43.26	295.89	1.52	-41.74
O=C(CCC1=N[N-]N=N1)N1CCOC2(CCOCC2)CC1	REAL250004680298	0	41	-1.0	-39.38	305.60	2.61	-36.77
O=C(CCC1=NN=N[N-]1)N1CCOC2(CCOCC2)CC1	REAL250004680298	1	41	-1.0	-39.36	305.65	2.62	-36.74
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=CS1	REAL250004680299	0	29	-1.0	-38.46	266.69	2.61	-35.85
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=CS1	REAL250004680299	1	29	-1.0	-38.43	266.75	2.62	-35.81
COCCC1(CNC(=O)CCC2=N[N-]N=N2)CCCCC1	REAL250004680300	0	45	-1.0	-39.81	337.80	3.04	-36.77
COCCC1(CNC(=O)CCC2=NN=N[N-]2)CCCCC1	REAL250004680300	1	45	-1.0	-39.79	337.86	3.05	-36.74
COC(=O)C1CC(C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004680301	0	38	-1.0	-45.34	305.50	4.98	-40.36
COC(=O)C1CC(C)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004680301	1	38	-1.0	-45.38	305.55	5.00	-40.38
CCOC(=O)CC(C)(NC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004680302	0	43	-1.0	-41.17	326.60	3.87	-37.30
CCOC(=O)CC(C)(NC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004680302	1	43	-1.0	-41.18	326.66	3.89	-37.29
O=C(CCC1=N[N-]N=N1)NCC1=NN=NN1CC1CC1	REAL250004680303	0	34	-1.0	-41.99	300.32	1.10	-40.89
O=C(CCC1=NN=N[N-]1)NCC1=NN=NN1CC1CC1	REAL250004680303	1	34	-1.0	-41.96	300.37	1.12	-40.84
CCN(C(=O)CCC1=N[N-]N=N1)C(C)CC1=CSC=C1	REAL250004680304	0	38	-1.0	-40.30	314.83	5.57	-34.73
CCN(C(=O)CCC1=NN=N[N-]1)C(C)CC1=CSC=C1	REAL250004680304	1	38	-1.0	-40.29	314.89	5.58	-34.71
CC(C)C1=CC=C2CCC(NC(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004680305	0	42	-1.0	-39.27	341.10	5.86	-33.41
CC(C)C1=CC=C2CCC(NC(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004680305	1	42	-1.0	-39.25	341.16	5.87	-33.38
CN(C)C1=NOC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004680306	0	32	-1.0	-41.27	285.72	0.49	-40.78
CN(C)C1=NOC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004680306	1	32	-1.0	-41.26	285.78	0.51	-40.75
O=C(CCC1=N[N-]N=N1)NC1=C2NC=CC2=CC=C1	REAL250004680307	0	30	-1.0	-41.99	262.89	2.61	-39.38
O=C(CCC1=NN=N[N-]1)NC1=C2NC=CC2=CC=C1	REAL250004680307	1	30	-1.0	-41.98	262.95	2.63	-39.35
CC(CO)(NC(=O)CCC1=N[N-]N=N1)C1CCCCC1	REAL250004680308	0	42	-1.0	-39.38	312.37	0.76	-38.62
CC(CO)(NC(=O)CCC1=NN=N[N-]1)C1CCCCC1	REAL250004680308	1	42	-1.0	-39.38	312.42	0.78	-38.60
CCOC1CC(NC(=O)CCC2=N[N-]N=N2)C1OC	REAL250004680309	0	37	-1.0	-39.13	312.10	0.31	-38.82
CCOC1CC(NC(=O)CCC2=NN=N[N-]2)C1OC	REAL250004680309	1	37	-1.0	-39.14	312.16	0.32	-38.82
CC(O)(CCNC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004680310	0	39	-1.0	-41.37	321.78	1.35	-40.02
CC(O)(CCNC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004680310	1	39	-1.0	-41.40	321.83	1.36	-40.04
COCC(C)N1C=CC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004680311	0	36	-1.0	-41.32	306.73	1.76	-39.56
COCC(C)N1C=CC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004680311	1	36	-1.0	-41.30	306.67	1.75	-39.55
CC(C)(O)CN(C(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004680312	0	36	-1.0	-41.20	283.99	1.92	-39.28
CC(C)(O)CN(C(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004680312	1	36	-1.0	-41.18	284.04	1.94	-39.24
O=C(CCC1=N[N-]N=N1)NCC1=NC(C(F)(F)F)=NN1	REAL250004680313	0	28	-1.0	-40.65	273.65	-0.13	-40.78
O=C(CCC1=NN=N[N-]1)NCC1=NC(C(F)(F)F)=NN1	REAL250004680313	1	28	-1.0	-40.67	273.71	-0.11	-40.78
O=C(CCC1=N[N-]N=N1)N1CCC2(C1)OCC1=CC=CC=C12	REAL250004680314	0	38	-1.0	-41.76	313.99	4.18	-37.58
O=C(CCC1=NN=N[N-]1)N1CCC2(C1)OCC1=CC=CC=C12	REAL250004680314	1	38	-1.0	-41.76	314.05	4.19	-37.57
O=C(CCC1=N[N-]N=N1)NC1=CC(F)=CC(Cl)=C1O	REAL250004680315	1	27	-1.0	-38.17	264.25	0.46	-37.71
O=C(CCC1=NN=N[N-]1)NC1=CC(F)=CC(Cl)=C1O	REAL250004680315	1	27	-1.0	-38.17	264.31	0.47	-37.70
COC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1F	REAL250004680316	0	30	-1.0	-41.12	266.73	2.01	-39.11
COC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1F	REAL250004680316	1	30	-1.0	-41.11	266.78	2.02	-39.09
O=C(CCC1=N[N-]N=N1)NC1CCCC1CCO	REAL250004680317	0	36	-1.0	-41.43	289.15	0.18	-41.25
O=C(CCC1=NN=N[N-]1)NC1CCCC1CCO	REAL250004680317	1	36	-1.0	-41.42	289.21	0.20	-41.22
O=C(C1=CC=C2CCCC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680318	0	40	-1.0	-38.70	315.45	6.33	-32.37
O=C(C1=CC=C2CCCC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680318	1	40	-1.0	-38.68	315.50	6.36	-32.32
O=C(CCC1=CC=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680319	0	36	-1.0	-45.16	306.32	5.35	-39.81
O=C(CCC1=CC=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680319	1	36	-1.0	-45.18	306.38	5.38	-39.80
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004680320	0	32	-1.0	-43.93	267.61	3.09	-40.84
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004680320	1	32	-1.0	-43.92	267.67	3.12	-40.80
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2=CC=CC=C2)CC1	REAL250004680321	0	40	-1.0	-48.19	318.41	6.28	-41.91
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2=CC=CC=C2)CC1	REAL250004680321	1	40	-1.0	-48.18	318.47	6.30	-41.88
O=C(C1=CC=CC(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680322	0	33	-1.0	-43.98	276.35	4.49	-39.49
O=C(C1=CC=CC(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680322	1	33	-1.0	-43.97	276.41	4.52	-39.45
CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680323	0	36	-1.0	-46.33	291.94	5.11	-41.22
CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680323	1	36	-1.0	-46.33	292.00	5.14	-41.19
O=C(C1=CC=C([N+](=O)[O-])O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680324	0	32	-1.0	-45.94	281.51	3.27	-42.67
O=C(C1=CC=C([N+](=O)[O-])O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680324	1	32	-1.0	-45.94	281.57	3.29	-42.65
O=C(C1=CC=CC=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680325	0	33	-1.0	-47.91	286.42	4.95	-42.96
O=C(C1=CC=CC=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680325	1	33	-1.0	-47.94	286.48	4.98	-42.96
O=C(C1=CC=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680326	0	32	-1.0	-41.58	264.88	3.50	-38.08
O=C(C1=CC=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680326	1	32	-1.0	-41.57	264.83	3.47	-38.10
CC1=CC=C(C=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680327	0	37	-1.0	-46.27	308.03	4.95	-41.32
CC1=CC=C(C=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680327	1	37	-1.0	-46.29	308.08	4.97	-41.32
O=C(C1CC2C=CC1C2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680328	0	38	-1.0	-47.65	288.42	5.08	-42.57
O=C(C1CC2C=CC1C2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680328	1	38	-1.0	-47.67	288.48	5.10	-42.57
CC1=CC=CC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680329	0	39	-1.0	-47.29	311.47	5.94	-41.35
CC1=CC=CC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680329	1	39	-1.0	-47.28	311.53	5.97	-41.31
O=C(C1=COCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680330	0	33	-1.0	-40.11	269.60	1.48	-38.63
O=C(C1=COCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680330	1	33	-1.0	-40.07	269.65	1.50	-38.57
O=C(C1=CNC(=O)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680331	0	33	-1.0	-47.15	279.85	1.53	-45.62
O=C(C1=CNC(=O)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680331	1	33	-1.0	-47.16	279.91	1.55	-45.61
O=C(CN1C=CC=CC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680332	0	36	-1.0	-57.48	298.84	4.01	-53.47
O=C(CN1C=CC=CC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680332	1	36	-1.0	-57.49	298.90	4.03	-53.46
CC1=CC=C(C=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680333	0	40	-1.0	-38.28	324.87	6.60	-31.68
CC1=CC=C(C=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680333	1	40	-1.0	-38.33	324.93	6.63	-31.70
O=C(C1=CC=CN=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680334	0	32	-1.0	-39.11	280.48	3.11	-36.00
O=C(C1=CC=CN=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680334	1	32	-1.0	-39.12	280.42	3.08	-36.04
O=C(C1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680335	0	33	-1.0	-46.24	270.53	4.45	-41.79
O=C(C1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680335	1	33	-1.0	-46.26	270.59	4.47	-41.79
CC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004680336	0	42	-1.0	-45.47	329.53	6.70	-38.77
CC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004680336	1	42	-1.0	-45.45	329.59	6.73	-38.72
O=C(CC1=CC=CC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680337	0	36	-1.0	-48.60	300.12	5.48	-43.12
O=C(CC1=CC=CC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680337	1	36	-1.0	-48.62	300.18	5.50	-43.12
O=C(CCC1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680338	0	39	-1.0	-45.61	316.06	6.24	-39.37
O=C(CCC1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680338	1	39	-1.0	-45.65	316.12	6.27	-39.38
O=C(C1CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680339	0	39	-1.0	-45.87	295.51	4.86	-41.01
O=C(C1CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680339	1	39	-1.0	-45.86	295.57	4.89	-40.97
CC(=O)NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680340	0	36	-1.0	-56.80	295.50	0.78	-56.02
CC(=O)NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680340	1	36	-1.0	-56.78	295.55	0.80	-55.98
CC(C)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680341	0	38	-1.0	-46.14	295.25	4.52	-41.62
CC(C)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680341	1	38	-1.0	-46.11	295.31	4.55	-41.56
CC(=O)NC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004680342	0	42	-1.0	-43.33	315.17	1.76	-41.57
CC(=O)NC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004680342	1	42	-1.0	-43.33	315.23	1.78	-41.55
O=C(C1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680343	0	34	-1.0	-50.19	267.36	2.81	-47.38
O=C(C1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680343	1	34	-1.0	-50.19	267.42	2.84	-47.35
O=C(CN1C(=O)CNC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680344	0	35	-1.0	-54.83	295.07	-0.07	-54.90
O=C(CN1C(=O)CNC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680344	1	35	-1.0	-54.89	295.13	-0.04	-54.93
O=C(C1=CC=C(CO)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680345	0	37	-1.0	-47.23	303.31	1.77	-45.46
O=C(C1=CC=C(CO)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680345	1	37	-1.0	-47.23	303.37	1.80	-45.43
CC1=CC=CC=C1C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680346	0	40	-1.0	-38.45	321.04	6.46	-31.99
CC1=CC=CC=C1C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680346	1	40	-1.0	-38.45	321.10	6.48	-31.97
CC1=CC=CC(C=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680347	0	40	-1.0	-38.17	324.90	6.60	-31.57
CC1=CC=CC(C=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680347	1	40	-1.0	-38.23	324.96	6.62	-31.61
O=C(CN1C(=O)CCC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680348	0	36	-1.0	-54.32	300.41	2.46	-51.86
O=C(CN1C(=O)CCC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680348	1	36	-1.0	-54.30	300.47	2.49	-51.81
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)N1C	REAL250004680349	0	40	-1.0	-42.18	315.67	5.10	-37.08
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)N1C	REAL250004680349	1	40	-1.0	-42.17	315.73	5.13	-37.04
CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004680350	0	42	-1.0	-47.92	333.09	6.64	-41.28
CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004680350	1	42	-1.0	-47.91	333.15	6.66	-41.25
CC1=NC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=CS1	REAL250004680351	0	35	-1.0	-51.68	300.11	3.31	-48.37
CC1=NC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=CS1	REAL250004680351	1	35	-1.0	-51.66	300.16	3.33	-48.33
CSCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680352	0	33	-1.0	-44.22	279.42	3.71	-40.51
CSCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680352	1	33	-1.0	-44.25	279.48	3.73	-40.52
CC(C)(C)SCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680353	0	39	-1.0	-47.77	314.08	4.95	-42.82
CC(C)(C)SCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680353	1	39	-1.0	-47.74	314.14	4.97	-42.77
CN1N=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CC1=O	REAL250004680354	0	35	-1.0	-43.73	290.36	2.04	-41.69
CN1N=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CC1=O	REAL250004680354	1	35	-1.0	-43.71	290.42	2.07	-41.64
O=C(C1=CC=[N+]([O-])C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680355	0	33	-1.0	-51.88	277.63	3.06	-48.82
O=C(C1=CC=[N+]([O-])C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680355	1	33	-1.0	-51.91	277.69	3.08	-48.83
O=C(CCC1CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680356	0	45	-1.0	-45.98	336.85	6.41	-39.57
O=C(CCC1CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680356	1	45	-1.0	-46.03	336.90	6.43	-39.60
O=C(C1=CC=C(Cl)S1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680357	0	30	-1.0	-36.39	277.25	4.07	-32.32
O=C(C1=CC=C(Cl)S1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680357	1	30	-1.0	-36.37	277.31	4.09	-32.28
CC(C)C1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680358	0	42	-1.0	-45.42	330.66	6.36	-39.06
CC(C)C1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680358	1	42	-1.0	-45.40	330.71	6.38	-39.02
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680359	0	33	-1.0	-39.21	272.97	3.46	-35.75
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680359	1	33	-1.0	-39.15	273.03	3.49	-35.66
N#CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680360	0	34	-1.0	-46.26	290.80	4.81	-41.45
N#CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680360	1	34	-1.0	-46.28	290.85	4.83	-41.45
O=C(CC1=CC=CC(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680361	0	36	-1.0	-48.41	301.08	5.50	-42.91
O=C(CC1=CC=CC(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680361	1	36	-1.0	-48.45	301.14	5.53	-42.92
O=C(CC1CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680362	0	42	-1.0	-46.34	314.51	5.72	-40.62
O=C(CC1CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680362	1	42	-1.0	-46.33	314.57	5.75	-40.58
CC(=O)NC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680363	0	36	-1.0	-41.59	291.38	0.71	-40.88
CC(=O)NC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680363	1	36	-1.0	-41.58	291.44	0.74	-40.84
CC(NC(N)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680364	0	35	-1.0	-44.80	284.71	-2.04	-46.84
CC(NC(N)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680364	1	35	-1.0	-44.79	284.77	-2.01	-46.80
O=C(C1=CC2=CC=CC=C2O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680365	0	36	-1.0	-41.86	298.26	5.05	-36.81
O=C(C1=CC2=CC=CC=C2O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680365	1	36	-1.0	-41.86	298.32	5.08	-36.78
O=C(C1=NNC(=O)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680366	0	32	-1.0	-40.29	272.35	0.24	-40.05
O=C(C1=NNC(=O)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680366	1	32	-1.0	-40.31	272.41	0.27	-40.04
O=C(CC1=CC=C(F)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680367	0	36	-1.0	-47.83	301.07	5.50	-42.33
O=C(CC1=CC=C(F)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680367	1	36	-1.0	-47.84	301.13	5.53	-42.31
CC(=O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680368	0	34	-1.0	-44.70	279.39	3.15	-41.55
CC(=O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680368	1	34	-1.0	-44.72	279.45	3.17	-41.55
O=C(C1=CC=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680369	0	30	-1.0	-37.37	259.37	3.37	-34.00
O=C(C1=CC=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680369	1	30	-1.0	-37.33	259.43	3.40	-33.93
CC1=CN=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680370	0	34	-1.0	-46.08	280.75	2.26	-43.82
CC1=CN=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680370	1	34	-1.0	-46.10	280.81	2.28	-43.82
O=C(C1=CC=C(F)C=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680371	0	33	-1.0	-37.23	282.69	4.56	-32.67
O=C(C1=CC=C(F)C=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680371	1	33	-1.0	-37.24	282.74	4.58	-32.66
O=C(CC1=CSC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680372	0	33	-1.0	-46.99	284.65	4.38	-42.61
O=C(CC1=CSC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680372	1	33	-1.0	-46.96	284.71	4.41	-42.55
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680373	0	36	-1.0	-45.93	291.90	5.12	-40.81
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680373	1	36	-1.0	-45.95	291.96	5.14	-40.81
O=C(COC1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680374	0	37	-1.0	-50.50	303.62	5.36	-45.14
O=C(COC1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680374	1	37	-1.0	-50.49	303.68	5.39	-45.10
COC1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680375	0	37	-1.0	-41.34	299.51	3.98	-37.36
COC1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680375	1	37	-1.0	-41.38	299.56	4.00	-37.38
CC(=O)NCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680376	0	33	-1.0	-44.78	273.34	0.11	-44.67
CC(=O)NCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680376	1	33	-1.0	-44.83	273.40	0.14	-44.69
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004680377	0	33	-1.0	-37.86	279.01	4.11	-33.75
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004680377	1	33	-1.0	-37.86	279.06	4.13	-33.73
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004680378	0	33	-1.0	-37.73	281.17	4.17	-33.56
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004680378	1	33	-1.0	-37.70	281.23	4.19	-33.51
O=C(C1=CC=CC(Cl)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680379	0	33	-1.0	-43.75	286.65	4.93	-38.82
O=C(C1=CC=CC(Cl)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680379	1	33	-1.0	-43.77	286.71	4.96	-38.81
O=C(C=CC1=CC=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680380	0	34	-1.0	-40.17	286.11	4.11	-36.06
O=C(C=CC1=CC=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680380	1	34	-1.0	-40.18	286.17	4.14	-36.04
COC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680381	0	37	-1.0	-46.14	299.93	3.74	-42.40
COC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680381	1	37	-1.0	-46.18	299.99	3.77	-42.41
O=C(C1=CC=CC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680382	0	33	-1.0	-50.29	277.78	4.54	-45.75
O=C(C1=CC=CC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680382	1	33	-1.0	-50.27	277.84	4.56	-45.71
O=C(C1CCC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680383	0	34	-1.0	-53.63	275.68	0.24	-53.39
O=C(C1CCC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680383	1	34	-1.0	-53.63	275.74	0.26	-53.37
CCC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680384	0	39	-1.0	-45.70	313.37	5.88	-39.82
CCC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680384	1	39	-1.0	-45.66	313.43	5.91	-39.75
O=C(C1=NNC2=CC=CC=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680385	0	36	-1.0	-42.69	295.77	3.68	-39.01
O=C(C1=NNC2=CC=CC=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680385	1	36	-1.0	-42.67	295.83	3.70	-38.97
COC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680386	0	37	-1.0	-45.84	299.41	3.72	-42.12
COC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680386	1	37	-1.0	-45.84	299.46	3.75	-42.09
O=C(C1=CC=C[N+]([O-])=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680387	0	33	-1.0	-53.91	277.68	2.96	-50.95
O=C(C1=CC=C[N+]([O-])=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680387	1	33	-1.0	-53.94	277.73	2.99	-50.95
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004680388	0	39	-1.0	-45.44	311.74	5.74	-39.70
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004680388	1	39	-1.0	-45.42	311.80	5.76	-39.66
O=C(C1=CC=C(Cl)N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680389	0	32	-1.0	-44.83	281.64	3.10	-41.73
O=C(C1=CC=C(Cl)N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680389	1	32	-1.0	-44.80	281.58	3.07	-41.73
N#CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680390	0	34	-1.0	-46.12	291.34	4.84	-41.28
N#CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680390	1	34	-1.0	-46.16	291.39	4.86	-41.30
CC1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680391	0	36	-1.0	-45.73	288.06	5.07	-40.66
CC1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680391	1	36	-1.0	-45.72	288.11	5.09	-40.63
CC1=CC=C(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680392	0	39	-1.0	-45.33	309.45	5.72	-39.61
CC1=CC=C(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680392	1	39	-1.0	-45.33	309.51	5.75	-39.58
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC(C)=C1	REAL250004680393	0	39	-1.0	-46.17	312.69	5.74	-40.43
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004680393	1	39	-1.0	-46.14	312.75	5.76	-40.38
O=C(CCC1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680394	0	42	-1.0	-46.25	320.36	5.84	-40.41
O=C(CCC1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680394	1	42	-1.0	-46.22	320.42	5.86	-40.36
O=C(C1=CC=CC(Cl)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680395	0	32	-1.0	-44.56	281.77	3.91	-40.65
O=C(C1=CC=CC(Cl)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680395	1	32	-1.0	-44.55	281.71	3.88	-40.67
O=C(C1=CC=NC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680396	0	32	-1.0	-44.85	265.43	2.69	-42.16
O=C(C1=CC=NC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680396	1	32	-1.0	-44.82	265.37	2.67	-42.15
O=C(C1=CC=C(F)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680397	0	33	-1.0	-43.98	276.91	4.51	-39.47
O=C(C1=CC=C(F)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680397	1	33	-1.0	-43.97	276.97	4.53	-39.44
O=C(C1=CC=C(Cl)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680398	0	33	-1.0	-43.78	287.22	4.96	-38.82
O=C(C1=CC=C(Cl)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680398	1	33	-1.0	-43.80	287.28	4.99	-38.81
O=C(C1=CC=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680399	0	32	-1.0	-46.92	264.81	2.69	-44.23
O=C(C1=CC=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680399	1	32	-1.0	-46.86	264.75	2.66	-44.20
O=C(CC1=CC=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680400	0	33	-1.0	-47.08	284.90	4.55	-42.53
O=C(CC1=CC=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680400	1	33	-1.0	-47.09	284.95	4.57	-42.52
CC1=NOC(C)=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680401	0	38	-1.0	-51.18	311.95	4.22	-46.96
CC1=NOC(C)=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680401	1	38	-1.0	-51.10	312.00	4.24	-46.86
O=C(C1=CC=C(F)C(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680402	0	33	-1.0	-42.33	283.16	4.56	-37.77
O=C(C1=CC=C(F)C(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680402	1	33	-1.0	-42.32	283.22	4.59	-37.73
O=C(C1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680403	0	37	-1.0	-47.47	286.39	2.46	-45.01
O=C(C1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680403	1	37	-1.0	-47.49	286.44	2.49	-45.00
O=C(CCC1=CSC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680404	0	36	-1.0	-45.15	306.08	5.19	-39.96
O=C(CCC1=CSC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680404	1	36	-1.0	-45.14	306.14	5.21	-39.93
O=C(CC1C=CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680405	0	37	-1.0	-47.05	290.01	4.99	-42.06
O=C(CC1C=CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680405	1	37	-1.0	-47.05	290.06	5.02	-42.03
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)S1	REAL250004680406	0	36	-1.0	-45.05	301.91	4.95	-40.10
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004680406	1	36	-1.0	-45.06	301.97	4.98	-40.08
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CO1	REAL250004680407	0	33	-1.0	-45.66	273.59	3.33	-42.33
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CO1	REAL250004680407	1	33	-1.0	-45.64	273.64	3.35	-42.29
NC(=O)NCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680408	0	41	-1.0	-56.50	331.38	-0.44	-56.94
NC(=O)NCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680408	1	41	-1.0	-56.47	331.43	-0.41	-56.88
O=C(C1=CSC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680409	0	30	-1.0	-45.93	260.29	3.38	-42.55
O=C(C1=CSC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680409	1	30	-1.0	-45.92	260.35	3.41	-42.51
O=C(C1=CC(F)=CC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680410	0	33	-1.0	-46.88	283.11	4.57	-42.31
O=C(C1=CC(F)=CC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680410	1	33	-1.0	-46.87	283.17	4.60	-42.27
O=C(CCC1=CC=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680411	0	38	-1.0	-46.89	310.98	4.50	-42.39
O=C(CCC1=CC=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680411	1	38	-1.0	-46.94	310.93	4.48	-42.46
CC(C)(C)C(=O)NCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680412	0	42	-1.0	-43.91	332.09	2.16	-41.75
CC(C)(C)C(=O)NCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680412	1	42	-1.0	-43.87	332.15	2.18	-41.69
O=C(C1=CC2=CC=CC=C2N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680413	0	37	-1.0	-45.21	300.86	4.90	-40.31
O=C(C1=CC2=CC=CC=C2N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680413	1	37	-1.0	-45.21	300.92	4.92	-40.29
O=C(CN1CCCC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680414	0	37	-1.0	-54.41	299.67	3.08	-51.33
O=C(CN1CCCC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680414	1	37	-1.0	-54.39	299.73	3.10	-51.29
CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680415	0	39	-1.0	-47.62	316.07	6.11	-41.51
CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680415	1	39	-1.0	-47.61	316.13	6.14	-41.47
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SN=N1	REAL250004680416	0	34	-1.0	-36.59	290.10	2.36	-34.23
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004680416	1	34	-1.0	-36.62	290.16	2.38	-34.24
O=C(C1=CN2C=CC=CC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680417	0	36	-1.0	-49.06	297.64	5.80	-43.26
O=C(C1=CN2C=CC=CC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680417	1	36	-1.0	-49.04	297.58	5.78	-43.26
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004680418	0	36	-1.0	-46.79	297.16	5.15	-41.64
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004680418	1	36	-1.0	-46.85	297.21	5.17	-41.68
O=C(CN1CCSC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680419	0	35	-1.0	-55.23	298.58	2.76	-52.47
O=C(CN1CCSC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680419	1	35	-1.0	-55.23	298.63	2.79	-52.44
CC(=O)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680420	0	37	-1.0	-56.64	300.88	3.93	-52.71
CC(=O)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680420	1	37	-1.0	-56.62	300.94	3.96	-52.66
CC1=CC(OCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004680421	0	36	-1.0	-48.79	303.45	2.32	-46.47
CC1=CC(OCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004680421	1	36	-1.0	-48.77	303.51	2.34	-46.43
CC1=NNC(C)=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680422	0	39	-1.0	-51.04	315.02	2.97	-48.07
CC1=NNC(C)=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680422	1	39	-1.0	-51.02	315.08	3.00	-48.02
CC1=NSC(N)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680423	0	34	-1.0	-43.64	294.09	0.77	-42.87
CC1=NSC(N)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680423	1	34	-1.0	-43.67	294.15	0.80	-42.87
O=C(CN1C=NN=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680424	0	31	-1.0	-61.47	263.55	1.99	-59.48
O=C(CN1C=NN=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680424	1	31	-1.0	-61.47	263.50	1.96	-59.51
O=C(C1CCS(=O)(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680425	0	36	-1.0	-53.59	296.92	0.27	-53.32
O=C(C1CCS(=O)(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680425	1	36	-1.0	-53.61	296.98	0.29	-53.32
CC1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680426	0	32	-1.0	-40.59	267.91	2.64	-37.95
CC1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680426	1	32	-1.0	-40.59	267.96	2.67	-37.92
CCC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004680427	0	36	-1.0	-37.61	302.57	4.96	-32.65
CCC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004680427	1	36	-1.0	-37.62	302.63	4.98	-32.64
O=C(C1CC2=CC=CC=C2O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680428	0	38	-1.0	-50.87	305.81	5.49	-45.38
O=C(C1CC2=CC=CC=C2O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680428	1	38	-1.0	-50.84	305.87	5.52	-45.32
CC1=NOC(C)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680429	0	35	-1.0	-42.88	294.04	3.59	-39.29
CC1=NOC(C)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680429	1	35	-1.0	-42.86	294.09	3.61	-39.25
CCC1=NOC(C)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680430	0	38	-1.0	-43.02	315.46	4.31	-38.71
CCC1=NOC(C)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680430	1	38	-1.0	-43.05	315.52	4.34	-38.71
CN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680431	0	33	-1.0	-46.72	272.55	2.17	-44.55
CN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680431	1	33	-1.0	-46.69	272.49	2.15	-44.54
NC(=O)NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680432	0	35	-1.0	-57.10	288.42	-2.01	-59.11
NC(=O)NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680432	1	35	-1.0	-57.11	288.47	-1.98	-59.09
O=C(CN1CSCC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680433	0	35	-1.0	-53.24	299.00	2.78	-50.46
O=C(CN1CSCC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680433	1	35	-1.0	-53.19	299.06	2.81	-50.38
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SN=N1	REAL250004680434	0	31	-1.0	-41.28	269.75	1.64	-39.64
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004680434	1	31	-1.0	-41.28	269.80	1.67	-39.61
CN1C=C(C=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680435	0	37	-1.0	-43.58	307.17	3.78	-39.80
CN1C=C(C=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680435	1	37	-1.0	-43.60	307.22	3.80	-39.80
O=C(C1=CC=NC(Cl)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680436	0	32	-1.0	-45.09	282.28	3.14	-41.95
O=C(C1=CC=NC(Cl)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680436	1	32	-1.0	-45.08	282.22	3.11	-41.97
COC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680437	0	36	-1.0	-45.18	296.93	1.19	-43.99
COC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680437	1	36	-1.0	-45.20	296.87	1.17	-44.03
O=C(C1=CC2=NNN=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680438	0	35	-1.0	-47.55	288.56	1.65	-45.90
O=C(C1=CC2=NNN=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680438	1	35	-1.0	-47.58	288.62	1.67	-45.91
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1C	REAL250004680439	0	37	-1.0	-46.16	291.11	4.31	-41.85
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1C	REAL250004680439	1	37	-1.0	-46.17	291.16	4.33	-41.84
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)OC=C1	REAL250004680440	0	33	-1.0	-45.20	269.54	3.45	-41.75
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004680440	1	33	-1.0	-45.24	269.60	3.47	-41.77
CN1N=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1=O	REAL250004680441	0	37	-1.0	-40.52	300.77	2.11	-38.41
CN1N=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1=O	REAL250004680441	1	37	-1.0	-40.53	300.82	2.14	-38.39
O=C(C1CC=CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680442	0	37	-1.0	-35.94	286.72	4.75	-31.19
O=C(C1CC=CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680442	1	37	-1.0	-35.91	286.78	4.77	-31.14
O=C(CCC1=CC=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680443	0	36	-1.0	-46.09	296.82	4.36	-41.73
O=C(CCC1=CC=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680443	1	36	-1.0	-46.08	296.88	4.38	-41.70
O=C(C1=CC(Cl)=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680444	0	31	-1.0	-46.74	271.18	3.27	-43.47
O=C(C1=CC(Cl)=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680444	1	31	-1.0	-46.75	271.24	3.29	-43.46
O=C(C1=CC([N+](=O)[O-])=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680445	0	33	-1.0	-50.59	284.28	3.50	-47.09
O=C(C1=CC([N+](=O)[O-])=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680445	1	33	-1.0	-50.53	284.33	3.53	-47.00
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004680446	0	37	-1.0	-42.34	291.39	3.94	-38.40
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004680446	1	37	-1.0	-42.33	291.45	3.96	-38.37
CC1=C(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004680447	0	39	-1.0	-45.85	318.74	4.88	-40.97
CC1=C(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004680447	1	39	-1.0	-45.84	318.80	4.90	-40.94
CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1C	REAL250004680448	0	39	-1.0	-45.82	307.20	5.60	-40.22
CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1C	REAL250004680448	1	39	-1.0	-45.79	307.26	5.63	-40.16
O=C(C1=CN=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680449	0	31	-1.0	-46.67	259.17	1.67	-45.00
O=C(C1=CN=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680449	1	31	-1.0	-46.67	259.11	1.65	-45.02
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004680450	0	39	-1.0	-46.35	308.86	5.64	-40.71
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004680450	1	39	-1.0	-46.38	308.91	5.67	-40.71
O=C(CC1CC2CCC1C2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680451	0	43	-1.0	-46.93	320.22	6.07	-40.86
O=C(CC1CC2CCC1C2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680451	1	43	-1.0	-46.97	320.28	6.09	-40.88
CC1=CC=CC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680452	0	42	-1.0	-45.67	337.50	6.93	-38.74
CC1=CC=CC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680452	1	42	-1.0	-45.67	337.56	6.95	-38.72
COCC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680453	0	37	-1.0	-44.62	306.73	2.54	-42.08
COCC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680453	1	37	-1.0	-44.62	306.79	2.57	-42.05
CN1C=C(Cl)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680454	0	34	-1.0	-43.74	288.99	4.37	-39.37
CN1C=C(Cl)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680454	1	34	-1.0	-43.75	289.05	4.40	-39.35
O=C(CN1C=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680455	0	33	-1.0	-54.99	274.97	2.86	-52.13
O=C(CN1C=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680455	1	33	-1.0	-54.94	274.92	2.84	-52.10
O=C(C1=CC(F)=CC(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680456	0	33	-1.0	-42.62	281.77	4.52	-38.10
O=C(C1=CC(F)=CC(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680456	1	33	-1.0	-42.61	281.83	4.54	-38.07
CC(=O)C1=CNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680457	0	36	-1.0	-57.97	299.40	3.29	-54.68
CC(=O)C1=CNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680457	1	36	-1.0	-57.97	299.46	3.31	-54.66
O=C(CC1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680458	0	39	-1.0	-46.37	297.90	5.08	-41.29
O=C(CC1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680458	1	39	-1.0	-46.36	297.96	5.10	-41.26
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004680459	0	36	-1.0	-38.75	295.19	4.15	-34.60
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004680459	1	36	-1.0	-38.76	295.24	4.17	-34.59
CC1=NN(C)C(C)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680460	0	39	-1.0	-46.77	318.86	3.48	-43.29
CC1=NN(C)C(C)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680460	1	39	-1.0	-46.77	318.92	3.51	-43.26
CC1=CC=C(F)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680461	0	36	-1.0	-43.63	294.46	5.13	-38.50
CC1=CC=C(F)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680461	1	36	-1.0	-43.66	294.52	5.15	-38.51
CCOC(=O)NCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680462	0	37	-1.0	-44.73	306.05	0.45	-44.28
CCOC(=O)NCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680462	1	37	-1.0	-44.68	306.11	0.47	-44.21
CCC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680463	0	36	-1.0	-44.09	294.56	4.26	-39.83
CCC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680463	1	36	-1.0	-44.09	294.62	4.29	-39.80
O=C(C1=CC=C(Cl)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680464	0	30	-1.0	-38.29	268.11	3.25	-35.04
O=C(C1=CC=C(Cl)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680464	1	30	-1.0	-38.29	268.17	3.28	-35.01
CCOC(=O)NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680465	0	40	-1.0	-53.21	328.18	1.11	-52.10
CCOC(=O)NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680465	1	40	-1.0	-53.25	328.24	1.14	-52.11
O=C(C1CC2CCC1C2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680466	0	40	-1.0	-46.30	297.36	5.13	-41.17
O=C(C1CC2CCC1C2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680466	1	40	-1.0	-46.29	297.42	5.15	-41.14
CC1=CC=C(C(=O)C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680467	0	38	-1.0	-43.53	318.09	5.10	-38.43
CC1=CC=C(C(=O)C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680467	1	38	-1.0	-43.51	318.15	5.12	-38.39
CCCC1=NNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680468	0	39	-1.0	-43.04	313.64	3.39	-39.65
CCCC1=NNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680468	1	39	-1.0	-43.09	313.69	3.41	-39.68
CCC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004680469	0	42	-1.0	-36.71	329.03	6.51	-30.20
CCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004680469	1	42	-1.0	-36.70	329.09	6.53	-30.17
O=C(CC1=CC=NC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680470	0	35	-1.0	-49.09	289.54	3.67	-45.42
O=C(CC1=CC=NC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680470	1	35	-1.0	-49.10	289.60	3.69	-45.41
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680471	0	35	-1.0	-46.80	286.32	3.27	-43.53
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680471	1	35	-1.0	-46.80	286.38	3.30	-43.50
CN1C=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680472	0	34	-1.0	-46.26	271.97	3.85	-42.41
CN1C=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680472	1	34	-1.0	-46.26	272.03	3.88	-42.38
O=C(C1=NOC(C2CC2)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680473	0	36	-1.0	-41.99	299.15	4.66	-37.33
O=C(C1=NOC(C2CC2)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680473	1	36	-1.0	-42.02	299.20	4.69	-37.33
CC1=NOC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004680474	0	37	-1.0	-46.12	307.64	1.84	-44.28
CC1=NOC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004680474	1	37	-1.0	-46.15	307.70	1.86	-44.29
CC1=C(C)SC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680475	0	36	-1.0	-38.14	299.39	4.74	-33.40
CC1=C(C)SC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680475	1	36	-1.0	-38.19	299.45	4.76	-33.43
O=C(C1=C2NN=CC2=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680476	0	36	-1.0	-50.49	297.78	3.15	-47.34
O=C(C1=C2NN=CC2=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680476	1	36	-1.0	-50.44	297.83	3.17	-47.27
O=C(C1=CC=CC2=CNN=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680476	1	36	-1.0	-48.89	297.94	3.24	-45.65
O=C(C1=CC=CC2=CNN=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680476	1	36	-1.0	-48.88	297.88	3.22	-45.66
CC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004680477	0	42	-1.0	-45.93	312.29	5.89	-40.04
CC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004680477	1	42	-1.0	-45.94	312.34	5.92	-40.02
O=C(C1=CC=NC2=NC=NN21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680478	0	34	-1.0	-53.32	291.11	5.45	-47.87
O=C(C1=CC=NC2=NC=NN21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680478	1	34	-1.0	-53.28	291.05	5.43	-47.85
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004680479	0	36	-1.0	-46.33	292.50	2.69	-43.64
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004680479	1	36	-1.0	-46.33	292.55	2.71	-43.62
CCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680480	0	38	-1.0	-46.27	299.15	4.78	-41.49
CCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680480	1	38	-1.0	-46.25	299.21	4.81	-41.44
CC(C)(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680481	0	38	-1.0	-44.94	287.88	4.36	-40.58
CC(C)(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680481	1	38	-1.0	-44.91	287.94	4.38	-40.53
O=C(C1CC1(Cl)Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680482	0	30	-1.0	-44.22	277.48	4.21	-40.01
O=C(C1CC1(Cl)Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680482	1	30	-1.0	-44.24	277.53	4.24	-40.00
CC1=NC(C)=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004680483	0	35	-1.0	-38.06	296.51	2.94	-35.12
CC1=NC(C)=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004680483	1	35	-1.0	-38.07	296.57	2.96	-35.11
O=C(CCN1C=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680484	0	35	-1.0	-46.13	291.87	4.87	-41.26
O=C(CCN1C=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680484	1	35	-1.0	-46.15	291.82	4.85	-41.30
O=C(CNC(=O)C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680485	0	37	-1.0	-44.42	304.14	1.68	-42.74
O=C(CNC(=O)C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680485	1	37	-1.0	-44.45	304.20	1.70	-42.75
COC1=NC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680486	0	36	-1.0	-40.92	297.27	1.42	-39.50
COC1=NC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680486	1	36	-1.0	-40.90	297.22	1.39	-39.51
CCCCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680487	0	39	-1.0	-47.90	322.21	5.41	-42.49
CCCCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680487	1	39	-1.0	-47.94	322.27	5.44	-42.50
CCCCCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680488	0	47	-1.0	-46.22	363.65	7.13	-39.09
CCCCCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680488	1	47	-1.0	-46.24	363.70	7.15	-39.09
CCCCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680489	0	44	-1.0	-46.19	342.15	6.34	-39.85
CCCCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680489	1	44	-1.0	-46.20	342.21	6.37	-39.83
CCCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680490	0	41	-1.0	-46.36	320.65	5.56	-40.80
CCCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680490	1	41	-1.0	-46.33	320.71	5.59	-40.74
O=C(CCN1C=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680491	0	36	-1.0	-45.23	297.11	3.45	-41.78
O=C(CCN1C=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680491	1	36	-1.0	-45.17	297.05	3.42	-41.75
O=C(C1=C(F)C=CC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680492	0	33	-1.0	-50.66	286.78	4.68	-45.98
O=C(C1=C(F)C=CC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680492	1	33	-1.0	-50.64	286.83	4.71	-45.93
O=C(C1=CC=CNC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680493	0	33	-1.0	-51.88	270.99	1.37	-50.51
O=C(C1=CC=CNC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680493	1	33	-1.0	-51.90	271.05	1.40	-50.50
CC(C)SCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680494	0	36	-1.0	-47.92	297.49	4.47	-43.45
CC(C)SCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680494	1	36	-1.0	-47.94	297.55	4.49	-43.45
O=C(C1=C2N=CC=CN2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680495	0	35	-1.0	-56.37	293.92	3.42	-52.95
O=C(C1=C2N=CC=CN2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680495	1	35	-1.0	-56.37	293.86	3.39	-52.98
CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004680496	0	35	-1.0	-46.66	286.44	4.06	-42.60
CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004680496	1	35	-1.0	-46.68	286.49	4.09	-42.59
O=C(C1=C2C=NNC2=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680497	0	36	-1.0	-39.65	297.28	3.07	-36.58
O=C(C1=C2C=NNC2=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680497	1	36	-1.0	-39.64	297.34	3.09	-36.55
O=C(C1=CC=CC=C1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680498	0	34	-1.0	-49.31	282.09	1.91	-47.40
O=C(C1=CC=CC=C1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680498	1	34	-1.0	-49.31	282.15	1.94	-47.37
O=C(C1=CC2=CNN=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680499	0	36	-1.0	-51.79	296.95	3.13	-48.66
O=C(C1=CC2=CNN=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680499	1	36	-1.0	-51.75	297.00	3.16	-48.59
CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1O	REAL250004680500	0	37	-1.0	-47.30	302.14	2.68	-44.62
CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1O	REAL250004680500	1	37	-1.0	-47.32	302.20	2.71	-44.61
O=C(C1=CC(C2CC2)=NN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680501	0	37	-1.0	-43.32	300.52	3.36	-39.96
O=C(C1=CC(C2CC2)=NN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680501	1	37	-1.0	-43.33	300.58	3.38	-39.95
CC1=CC=C(O)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680502	0	37	-1.0	-48.82	302.47	2.55	-46.27
CC1=CC=C(O)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680502	1	37	-1.0	-48.81	302.53	2.57	-46.24
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1O	REAL250004680503	0	37	-1.0	-48.16	301.52	2.33	-45.83
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1O	REAL250004680503	1	37	-1.0	-48.13	301.57	2.36	-45.77
CN1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1=O	REAL250004680504	0	40	-1.0	-41.47	311.21	2.85	-38.62
CN1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1=O	REAL250004680504	1	40	-1.0	-41.48	311.26	2.88	-38.60
CN1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004680505	0	36	-1.0	-43.02	294.80	3.21	-39.81
CN1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004680505	1	36	-1.0	-43.07	294.86	3.23	-39.84
CCN1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1=O	REAL250004680506	0	40	-1.0	-48.01	315.58	3.17	-44.84
CCN1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1=O	REAL250004680506	1	40	-1.0	-48.00	315.64	3.19	-44.81
N#CCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680507	0	31	-1.0	-55.53	278.56	3.58	-51.95
N#CCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680507	1	31	-1.0	-55.54	278.62	3.60	-51.94
CS(=O)(=O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680508	0	35	-1.0	-51.21	298.29	0.00	-51.21
CS(=O)(=O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680508	1	35	-1.0	-51.21	298.35	0.03	-51.18
CN1N=CC=C1C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680509	0	37	-1.0	-38.94	306.06	3.57	-35.37
CN1N=CC=C1C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680509	1	37	-1.0	-38.95	306.11	3.59	-35.36
O=C(C1=CC=C2OCCC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680510	0	38	-1.0	-45.95	305.79	4.29	-41.66
O=C(C1=CC=C2OCCC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680510	1	38	-1.0	-45.95	305.85	4.32	-41.63
CNC1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680511	0	38	-1.0	-45.01	302.70	3.45	-41.56
CNC1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680511	1	38	-1.0	-45.04	302.76	3.47	-41.57
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=CC=N1	REAL250004680512	0	36	-1.0	-44.08	292.64	3.15	-40.93
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=CC=N1	REAL250004680512	1	36	-1.0	-44.06	292.58	3.13	-40.93
CCC1=NNC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680513	0	36	-1.0	-47.95	292.68	2.23	-45.72
CCC1=NNC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680513	1	36	-1.0	-47.94	292.73	2.26	-45.68
O=C(CN1C=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680514	0	32	-1.0	-56.87	269.76	4.29	-52.58
O=C(CN1C=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680514	1	32	-1.0	-56.87	269.71	4.27	-52.60
O=C(CSC(F)(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680515	0	30	-1.0	-44.81	277.49	3.55	-41.26
O=C(CSC(F)(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680515	1	30	-1.0	-44.84	277.54	3.57	-41.27
CC(C)OCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680516	0	39	-1.0	-44.54	310.48	3.25	-41.29
CC(C)OCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680516	1	39	-1.0	-44.53	310.54	3.28	-41.25
O=C(CN1C=CC=NC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680517	0	35	-1.0	-63.51	293.78	1.85	-61.66
O=C(CN1C=CC=NC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680517	1	35	-1.0	-63.50	293.84	1.88	-61.62
CCC1=NNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680518	0	36	-1.0	-43.18	292.14	2.59	-40.59
CCC1=NNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680518	1	36	-1.0	-43.16	292.20	2.62	-40.54
O=C(C1COCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680519	0	35	-1.0	-47.57	275.03	1.61	-45.96
O=C(C1COCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680519	1	35	-1.0	-47.60	275.09	1.63	-45.97
CCCCCCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680520	0	45	-1.0	-49.18	355.26	5.96	-43.22
CCCCCCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680520	1	45	-1.0	-49.21	355.31	5.99	-43.22
COC(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680521	0	32	-1.0	-54.47	266.63	3.43	-51.04
COC(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680521	1	32	-1.0	-54.43	266.69	3.45	-50.98
O=C(CCC1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680522	0	40	-1.0	-46.07	312.64	3.58	-42.49
O=C(CCC1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680522	1	40	-1.0	-46.12	312.70	3.61	-42.51
COCCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680523	0	37	-1.0	-47.61	312.89	2.91	-44.70
COCCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680523	1	37	-1.0	-47.60	312.94	2.93	-44.67
O=C(CN1CCCCC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680524	0	40	-1.0	-52.41	315.15	3.71	-48.70
O=C(CN1CCCCC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680524	1	40	-1.0	-52.44	315.21	3.73	-48.71
O=C(CN1CCCNC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680525	0	39	-1.0	-55.41	310.21	1.61	-53.80
O=C(CN1CCCNC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680525	1	39	-1.0	-55.39	310.26	1.63	-53.76
CC(=O)N(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680526	0	36	-1.0	-54.38	290.95	2.42	-51.96
CC(=O)N(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680526	1	36	-1.0	-54.39	291.01	2.45	-51.94
CCC(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680527	0	38	-1.0	-46.20	285.81	4.04	-42.16
CCC(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680527	1	38	-1.0	-46.18	285.87	4.07	-42.11
CN1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1=O	REAL250004680528	0	37	-1.0	-47.70	294.05	2.16	-45.54
CN1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1=O	REAL250004680528	1	37	-1.0	-47.71	294.11	2.19	-45.52
CC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC=C1C#N	REAL250004680529	0	36	-1.0	-44.16	304.54	4.33	-39.83
CC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC=C1C#N	REAL250004680529	1	36	-1.0	-44.22	304.60	4.36	-39.86
CC1=NNC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680530	0	33	-1.0	-47.94	271.21	1.50	-46.44
CC1=NNC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680530	1	33	-1.0	-47.94	271.27	1.53	-46.41
O=C(C1=CSN=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680531	0	28	-1.0	-43.26	249.24	1.40	-41.86
O=C(C1=CSN=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680531	1	28	-1.0	-43.27	249.19	1.37	-41.90
COC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004680532	0	36	-1.0	-46.51	297.63	1.19	-45.32
COC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004680532	1	36	-1.0	-46.52	297.58	1.16	-45.36
CCCCC(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680533	0	44	-1.0	-45.87	335.02	5.81	-40.06
CCCCC(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680533	1	44	-1.0	-45.91	335.08	5.84	-40.07
COC(=O)N(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680534	0	37	-1.0	-53.56	304.93	2.41	-51.15
COC(=O)N(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680534	1	37	-1.0	-53.55	304.99	2.44	-51.11
CCC(=O)NC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680535	0	39	-1.0	-43.79	312.09	1.55	-42.24
CCC(=O)NC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680535	1	39	-1.0	-43.82	312.14	1.58	-42.24
CC(=O)C1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680536	0	38	-1.0	-50.38	309.49	4.77	-45.61
CC(=O)C1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680536	1	38	-1.0	-50.32	309.54	4.79	-45.53
O=C(C1=CC=CC=[N+]1[O-])N1CCCC(C2=N[N-]N=N2)C1	REAL250004680537	0	33	-1.0	-57.81	273.96	3.35	-54.46
O=C(C1=CC=CC=[N+]1[O-])N1CCCC(C2=NN=N[N-]2)C1	REAL250004680537	1	33	-1.0	-57.86	274.02	3.38	-54.48
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004680538	0	32	-1.0	-37.76	274.12	2.23	-35.53
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004680538	1	32	-1.0	-37.73	274.17	2.25	-35.48
O=C(CCCC1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680539	0	42	-1.0	-48.57	337.56	7.03	-41.54
O=C(CCCC1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680539	1	42	-1.0	-48.56	337.61	7.05	-41.51
O=C(C1=C2C=CNC2=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680540	0	37	-1.0	-51.69	302.47	4.49	-47.20
O=C(C1=C2C=CNC2=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680540	1	37	-1.0	-51.68	302.53	4.52	-47.16
CCOCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680541	0	39	-1.0	-49.16	311.68	3.26	-45.90
CCOCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680541	1	39	-1.0	-49.20	311.74	3.28	-45.92
O=C(COCC1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680542	0	37	-1.0	-49.77	300.95	4.40	-45.37
O=C(COCC1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680542	1	37	-1.0	-49.77	301.01	4.42	-45.35
O=C(CC1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680543	0	37	-1.0	-50.83	290.73	3.43	-47.40
O=C(CC1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680543	1	37	-1.0	-50.77	290.79	3.46	-47.31
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)S(C)(=O)=O	REAL250004680544	0	35	-1.0	-63.00	290.46	0.44	-62.56
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004680544	1	35	-1.0	-63.04	290.51	0.46	-62.58
CC1=CNC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680545	0	34	-1.0	-40.43	277.33	3.03	-37.40
CC1=CNC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680545	1	34	-1.0	-40.36	277.39	3.05	-37.31
CSC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680546	0	33	-1.0	-48.06	273.94	3.37	-44.69
CSC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680546	1	33	-1.0	-48.06	273.99	3.40	-44.66
CCOC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680547	0	36	-1.0	-49.02	285.48	3.27	-45.75
CCOC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680547	1	36	-1.0	-49.02	285.54	3.29	-45.73
O=C(C1=CC=C2C=CNC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680548	0	37	-1.0	-47.95	301.95	4.45	-43.50
O=C(C1=CC=C2C=CNC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680548	1	37	-1.0	-47.96	302.01	4.48	-43.48
NC(=O)C1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN1	REAL250004680549	0	35	-1.0	-50.29	291.23	-0.94	-51.23
NC(=O)C1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN1	REAL250004680549	1	35	-1.0	-50.29	291.28	-0.92	-51.21
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004680550	0	39	-1.0	-46.50	310.51	3.35	-43.15
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004680550	1	39	-1.0	-46.53	310.56	3.37	-43.16
CC(C)C1=NNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680551	0	39	-1.0	-37.83	310.99	3.14	-34.69
CC(C)C1=NNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680551	1	39	-1.0	-37.84	311.05	3.17	-34.67
CCOC(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680552	0	35	-1.0	-54.17	288.46	4.33	-49.84
CCOC(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680552	1	35	-1.0	-54.22	288.52	4.35	-49.87
O=C(CCC1=CC=NC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680553	0	38	-1.0	-46.53	310.94	4.48	-42.05
O=C(CCC1=CC=NC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680553	1	38	-1.0	-46.51	311.00	4.50	-42.01
CN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CC1=O	REAL250004680554	0	36	-1.0	-41.90	299.87	3.40	-38.50
CN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CC1=O	REAL250004680554	1	36	-1.0	-41.92	299.93	3.43	-38.49
N#CCC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680556	0	37	-1.0	-51.76	312.18	5.59	-46.17
N#CCC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680556	1	37	-1.0	-51.76	312.24	5.61	-46.15
O=C(C1CCC(=O)NC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680557	0	37	-1.0	-38.97	291.72	0.85	-38.12
O=C(C1CCC(=O)NC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680557	1	37	-1.0	-38.98	291.77	0.87	-38.11
COCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680558	0	36	-1.0	-49.12	289.83	2.29	-46.83
COCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680558	1	36	-1.0	-49.09	289.88	2.32	-46.77
O=C(C1=NNC2=C1CCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680559	0	37	-1.0	-48.44	295.48	3.35	-45.09
O=C(C1=NNC2=C1CCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680559	1	37	-1.0	-48.48	295.54	3.38	-45.10
CC(F)(F)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680560	0	35	-1.0	-43.79	288.80	4.14	-39.65
CC(F)(F)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680560	1	35	-1.0	-43.80	288.86	4.17	-39.63
O=C(COC1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680561	0	40	-1.0	-49.59	313.92	4.87	-44.72
O=C(COC1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680561	1	40	-1.0	-49.56	313.98	4.89	-44.67
O=C(COC1CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680562	0	43	-1.0	-49.24	331.13	5.47	-43.77
O=C(COC1CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680562	1	43	-1.0	-49.22	331.19	5.49	-43.73
CC1=NC=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680563	0	34	-1.0	-42.45	278.07	2.99	-39.46
CC1=NC=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680563	1	34	-1.0	-42.48	278.13	3.02	-39.46
CCC1=NC=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680564	0	37	-1.0	-42.29	298.04	3.67	-38.62
CCC1=NC=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680564	1	37	-1.0	-42.24	298.10	3.69	-38.55
C=CCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680565	0	34	-1.0	-48.23	292.02	4.40	-43.83
C=CCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680565	1	34	-1.0	-48.22	292.08	4.42	-43.80
CCOC1CC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680566	0	37	-1.0	-50.88	297.72	4.43	-46.45
CCOC1CC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680566	1	37	-1.0	-50.90	297.78	4.46	-46.44
CC1=NC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004680567	0	34	-1.0	-40.01	281.48	3.21	-36.80
CC1=NC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004680567	1	34	-1.0	-39.99	281.53	3.23	-36.76
O=C(C1=C(Cl)N=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680568	0	29	-1.0	-47.40	270.67	2.08	-45.32
O=C(C1=C(Cl)N=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680568	1	29	-1.0	-47.45	270.62	2.06	-45.39
CCSCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680569	0	36	-1.0	-44.21	300.89	4.59	-39.62
CCSCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680569	1	36	-1.0	-44.24	300.94	4.62	-39.62
COC(=O)NCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680570	0	34	-1.0	-44.89	284.19	-0.48	-45.37
COC(=O)NCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680570	1	34	-1.0	-44.90	284.24	-0.46	-45.36
O=C(C1=CC=C([N+](=O)[O-])N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680571	0	33	-1.0	-41.67	284.52	4.39	-37.28
O=C(C1=CC=C([N+](=O)[O-])N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680571	1	33	-1.0	-41.70	284.57	4.41	-37.29
O=C(C1=NSN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680572	0	28	-1.0	-41.76	248.17	1.06	-40.70
O=C(C1=NSN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680572	1	28	-1.0	-41.74	248.12	1.03	-40.71
O=C(C1=CN=NS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680573	0	28	-1.0	-41.98	249.68	1.07	-40.91
O=C(C1=CN=NS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680573	1	28	-1.0	-41.97	249.62	1.04	-40.93
CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680574	0	38	-1.0	-49.83	311.12	4.26	-45.57
CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680574	1	38	-1.0	-49.90	311.17	4.29	-45.61
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(=O)N1	REAL250004680575	0	36	-1.0	-60.88	299.97	2.08	-58.80
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004680575	1	36	-1.0	-60.93	300.03	2.11	-58.82
CC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)CC(C)(C)C	REAL250004680576	0	47	-1.0	-45.66	341.87	6.05	-39.61
CC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)CC(C)(C)C	REAL250004680576	1	47	-1.0	-45.67	341.93	6.08	-39.59
CCCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680577	0	36	-1.0	-47.96	300.71	4.63	-43.33
CCCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680577	1	36	-1.0	-47.97	300.77	4.66	-43.31
CC(=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004680578	0	37	-1.0	-45.04	291.21	5.18	-39.86
CC(=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004680578	1	37	-1.0	-45.07	291.26	5.21	-39.86
O=C(C1=CN=C2NC=CC=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680579	0	36	-1.0	-58.48	301.06	3.98	-54.50
O=C(C1=CN=C2NC=CC=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680579	1	36	-1.0	-58.51	301.11	4.00	-54.51
O=C(C1=CN=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680580	0	29	-1.0	-45.34	255.14	1.62	-43.72
O=C(C1=CN=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680580	1	29	-1.0	-45.34	255.09	1.59	-43.75
O=C(C=C(C1CC1)C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680581	0	41	-1.0	-37.00	318.56	6.47	-30.53
O=C(C=C(C1CC1)C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680581	1	41	-1.0	-36.94	318.62	6.50	-30.44
CC1=NNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680582	0	33	-1.0	-38.04	270.71	1.87	-36.17
CC1=NNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680582	1	33	-1.0	-38.04	270.76	1.89	-36.15
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NN1	REAL250004680582	1	33	-1.0	-47.10	271.89	2.05	-45.05
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NN1	REAL250004680582	1	33	-1.0	-47.11	271.94	2.07	-45.04
CC(=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004680583	0	40	-1.0	-37.49	323.54	6.72	-30.77
CC(=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004680583	1	40	-1.0	-37.54	323.60	6.74	-30.80
CC1=CN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004680584	0	36	-1.0	-54.82	296.79	3.52	-51.30
CC1=CN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004680584	1	36	-1.0	-54.83	296.73	3.49	-51.34
O=C(C=C1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680585	0	37	-1.0	-46.46	289.08	5.04	-41.42
O=C(C=C1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680585	1	37	-1.0	-46.51	289.14	5.07	-41.44
CC1=NN(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680586	0	36	-1.0	-44.36	288.80	2.77	-41.59
CC1=NN(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680586	1	36	-1.0	-44.38	288.86	2.80	-41.58
CN1C=C(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680587	0	39	-1.0	-48.65	318.97	4.07	-44.58
CN1C=C(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680587	1	39	-1.0	-48.68	318.91	4.04	-44.64
CCCCSC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680588	0	42	-1.0	-47.68	338.40	5.84	-41.84
CCCCSC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680588	1	42	-1.0	-47.68	338.45	5.86	-41.82
CC1=CN(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004680589	0	39	-1.0	-44.99	318.99	4.12	-40.87
CC1=CN(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004680589	1	39	-1.0	-45.01	318.93	4.09	-40.92
CCOCCOC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680590	0	43	-1.0	-51.35	340.96	3.48	-47.87
CCOCCOC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680590	1	43	-1.0	-51.34	341.02	3.50	-47.84
CC(C)COC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680591	0	42	-1.0	-37.14	327.09	4.75	-32.39
CC(C)COC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680591	1	42	-1.0	-37.11	327.15	4.77	-32.34
O=C(CCC1=NC=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680592	0	35	-1.0	-46.27	300.89	3.37	-42.90
O=C(CCC1=NC=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680592	1	35	-1.0	-46.28	300.95	3.40	-42.88
CC(C)CCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680593	0	42	-1.0	-47.76	339.78	5.93	-41.83
CC(C)CCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680593	1	42	-1.0	-47.76	339.84	5.95	-41.81
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004680594	0	40	-1.0	-42.26	304.56	4.24	-38.02
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004680594	1	40	-1.0	-42.30	304.62	4.26	-38.04
CCCC(C)=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680595	0	39	-1.0	-44.92	306.25	5.29	-39.63
CCCC(C)=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680595	1	39	-1.0	-44.88	306.30	5.31	-39.57
CC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004680596	0	32	-1.0	-37.23	276.12	2.26	-34.97
CC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004680596	1	32	-1.0	-37.23	276.17	2.29	-34.94
CCOC(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680597	0	39	-1.0	-48.75	300.88	3.87	-44.88
CCOC(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680597	1	39	-1.0	-48.74	300.94	3.89	-44.85
O=C(C1CCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680598	0	34	-1.0	-45.71	265.67	1.63	-44.08
O=C(C1CCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680598	1	34	-1.0	-45.75	265.73	1.66	-44.09
CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004680599	0	36	-1.0	-47.46	306.78	5.34	-42.12
CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004680599	1	36	-1.0	-47.42	306.84	5.37	-42.05
O=C(C=C1CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680600	0	40	-1.0	-36.76	304.21	5.52	-31.24
O=C(C=C1CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680600	1	40	-1.0	-36.72	304.27	5.55	-31.17
CS(=O)(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680601	0	32	-1.0	-64.35	276.21	-0.49	-64.84
CS(=O)(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680601	1	32	-1.0	-64.42	276.27	-0.47	-64.89
CCS(=O)(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680602	0	35	-1.0	-63.99	297.68	0.40	-63.59
CCS(=O)(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680602	1	35	-1.0	-64.01	297.74	0.43	-63.58
O=C(CCN1CCOC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680603	0	38	-1.0	-53.99	310.97	2.60	-51.39
O=C(CCN1CCOC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680603	1	38	-1.0	-54.00	311.03	2.63	-51.37
O=C(C1=CC=CC2=C1CCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680604	0	40	-1.0	-47.29	311.94	6.26	-41.03
O=C(C1=CC=CC2=C1CCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680604	1	40	-1.0	-47.28	312.00	6.29	-40.99
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004680605	0	36	-1.0	-37.95	300.17	4.90	-33.05
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004680605	1	36	-1.0	-37.97	300.23	4.92	-33.05
CC(OCC1CC1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680606	0	40	-1.0	-49.55	317.41	4.85	-44.70
CC(OCC1CC1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680606	1	40	-1.0	-49.53	317.47	4.88	-44.65
CC(C)OCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680607	0	36	-1.0	-49.38	289.54	3.55	-45.83
CC(C)OCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680607	1	36	-1.0	-49.39	289.59	3.58	-45.81
CC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004680608	0	39	-1.0	-45.39	302.58	5.29	-40.10
CC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004680608	1	39	-1.0	-45.39	302.64	5.32	-40.07
CC1CCCCC1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680609	0	45	-1.0	-46.06	324.91	5.99	-40.07
CC1CCCCC1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680609	1	45	-1.0	-46.12	324.97	6.01	-40.11
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004680610	0	32	-1.0	-41.58	264.11	1.13	-40.45
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=CO1	REAL250004680610	1	32	-1.0	-41.52	264.06	1.10	-40.42
O=C(CC(C1CC1)C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680611	0	43	-1.0	-45.32	334.11	6.76	-38.56
O=C(CC(C1CC1)C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680611	1	43	-1.0	-45.29	334.17	6.79	-38.50
CCC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004680612	0	35	-1.0	-37.23	298.43	3.06	-34.17
CCC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004680612	1	35	-1.0	-37.23	298.49	3.08	-34.15
O=C(CCCN1C=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680613	0	39	-1.0	-54.48	318.08	5.83	-48.65
O=C(CCCN1C=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680613	1	39	-1.0	-54.48	318.14	5.86	-48.62
C=CCCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680614	0	37	-1.0	-49.16	303.57	4.18	-44.98
C=CCCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680614	1	37	-1.0	-49.18	303.63	4.21	-44.97
O=C(CCC1=CSC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680615	0	35	-1.0	-46.00	300.38	3.27	-42.73
O=C(CCC1=CSC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680615	1	35	-1.0	-45.98	300.43	3.29	-42.69
O=C(C1=CC=NC(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680617	0	32	-1.0	-45.79	271.82	2.65	-43.14
O=C(C1=CC=NC(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680617	1	32	-1.0	-45.77	271.76	2.62	-43.15
CN1N=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680618	0	33	-1.0	-44.27	268.90	2.20	-42.07
CN1N=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680618	1	33	-1.0	-44.27	268.84	2.18	-42.09
O=C(CCCN1C=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680619	0	39	-1.0	-55.40	318.62	4.23	-51.17
O=C(CCCN1C=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680619	1	39	-1.0	-55.42	318.56	4.21	-51.21
COCCOCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680620	0	40	-1.0	-46.17	323.84	1.77	-44.40
COCCOCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680620	1	40	-1.0	-46.18	323.90	1.80	-44.38
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=CN=C1	REAL250004680621	0	36	-1.0	-48.84	292.84	4.49	-44.35
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=CN=C1	REAL250004680621	1	36	-1.0	-48.86	292.90	4.52	-44.34
O=C(CC(F)(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680623	0	29	-1.0	-48.48	252.11	2.89	-45.59
O=C(CC(F)(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680623	1	29	-1.0	-48.46	252.17	2.92	-45.54
O=C(C1CNC(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680624	0	34	-1.0	-50.35	271.74	-0.16	-50.51
O=C(C1CNC(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680624	1	34	-1.0	-50.36	271.80	-0.14	-50.50
CCCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680625	0	36	-1.0	-49.27	290.76	3.62	-45.65
CCCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680625	1	36	-1.0	-49.27	290.82	3.64	-45.63
CCCCOC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680626	0	42	-1.0	-48.89	328.48	4.84	-44.05
CCCCOC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680626	1	42	-1.0	-48.92	328.54	4.86	-44.06
CC(C)CCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680627	0	42	-1.0	-49.16	329.83	4.91	-44.25
CC(C)CCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680627	1	42	-1.0	-49.15	329.88	4.94	-44.21
CC(C)CCOC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680628	0	45	-1.0	-48.87	346.05	5.36	-43.51
CC(C)CCOC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680628	1	45	-1.0	-48.82	346.10	5.39	-43.43
COCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680629	0	39	-1.0	-46.60	311.33	3.07	-43.53
COCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680629	1	39	-1.0	-46.64	311.38	3.10	-43.54
NC(=O)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680630	0	36	-1.0	-58.81	293.86	0.08	-58.73
NC(=O)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680630	1	36	-1.0	-58.80	293.92	0.11	-58.69
C=CCCOC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680631	0	40	-1.0	-48.97	319.79	4.62	-44.35
C=CCCOC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680631	1	40	-1.0	-49.01	319.85	4.65	-44.36
O=C(C1=CC=C2COCC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680632	0	38	-1.0	-46.33	305.88	3.71	-42.62
O=C(C1=CC=C2COCC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680632	1	38	-1.0	-46.37	305.94	3.74	-42.63
O=C(C1=CN2C=NN=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680633	0	35	-1.0	-47.35	292.42	5.77	-41.58
O=C(C1=CN2C=NN=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680633	1	35	-1.0	-47.36	292.36	5.75	-41.61
O=C(C=CC1=CSC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680635	0	33	-1.0	-42.21	289.89	3.11	-39.10
O=C(C=CC1=CSC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680635	1	33	-1.0	-42.19	289.95	3.14	-39.05
CN1C=C(C(=O)C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680636	0	35	-1.0	-46.94	301.47	2.34	-44.60
CN1C=C(C(=O)C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680636	1	35	-1.0	-46.93	301.52	2.37	-44.56
CCC(OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680637	0	36	-1.0	-48.62	279.00	2.93	-45.69
CCC(OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680637	1	36	-1.0	-48.61	279.06	2.96	-45.65
O=C(CCN1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680638	0	42	-1.0	-46.58	323.03	0.93	-45.65
O=C(CCN1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680638	1	42	-1.0	-46.62	323.09	0.95	-45.67
O=C(CCC1=CC=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680639	0	38	-1.0	-46.44	310.25	4.47	-41.97
O=C(CCC1=CC=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680639	1	38	-1.0	-46.49	310.30	4.50	-41.99
O=C(CCN1C=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680640	0	36	-1.0	-46.31	296.57	5.03	-41.28
O=C(CCN1C=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680640	1	36	-1.0	-46.33	296.63	5.05	-41.28
CCCC1=NNC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680641	0	39	-1.0	-47.82	314.95	3.00	-44.82
CCCC1=NNC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680641	1	39	-1.0	-47.83	315.00	3.02	-44.81
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C(F)(F)F)CC1	REAL250004680642	0	33	-1.0	-44.15	276.73	3.70	-40.45
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C(F)(F)F)CC1	REAL250004680642	1	33	-1.0	-44.13	276.79	3.73	-40.40
CN1C=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680643	0	36	-1.0	-51.73	297.57	3.27	-48.46
CN1C=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680643	1	36	-1.0	-51.73	297.52	3.24	-48.49
CCN1N=C(C)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680644	0	39	-1.0	-44.27	310.58	3.64	-40.63
CCN1N=C(C)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680644	1	39	-1.0	-44.32	310.63	3.66	-40.66
O=C(COC1=CC=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680645	0	36	-1.0	-50.32	298.52	3.59	-46.73
O=C(COC1=CC=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680645	1	36	-1.0	-50.28	298.46	3.57	-46.71
CCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680646	0	38	-1.0	-46.37	279.00	3.62	-42.75
CCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680646	1	38	-1.0	-46.43	279.06	3.64	-42.79
O=C(C1CCCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680647	0	42	-1.0	-44.82	300.14	5.06	-39.76
O=C(C1CCCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680647	1	42	-1.0	-44.83	300.20	5.09	-39.74
COC(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680648	0	36	-1.0	-47.90	287.50	3.05	-44.85
COC(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680648	1	36	-1.0	-47.85	287.56	3.08	-44.77
O=C(C1=CC=CC(F)=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680649	0	33	-1.0	-52.25	283.01	4.56	-47.69
O=C(C1=CC=CC(F)=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680649	1	33	-1.0	-52.24	283.07	4.59	-47.65
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004680650	0	40	-1.0	-35.32	289.71	2.37	-32.95
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004680650	1	40	-1.0	-35.34	289.77	2.39	-32.95
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004680651	0	39	-1.0	-46.71	286.18	4.32	-42.39
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004680651	1	39	-1.0	-46.69	286.24	4.35	-42.34
CC1CCCC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004680652	0	45	-1.0	-46.09	335.39	6.34	-39.75
CC1CCCC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680652	1	45	-1.0	-46.11	335.45	6.37	-39.74
N#CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680653	0	37	-1.0	-49.39	315.52	5.83	-43.56
N#CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680653	1	37	-1.0	-49.35	315.58	5.85	-43.50
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1CCOCC1	REAL250004680654	0	42	-1.0	-46.21	309.52	0.42	-45.79
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004680654	1	42	-1.0	-46.22	309.58	0.45	-45.77
CC(=O)NC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680655	0	39	-1.0	-45.26	298.91	1.92	-43.34
CC(=O)NC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680655	1	39	-1.0	-45.28	298.96	1.94	-43.34
CCCC(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680656	0	41	-1.0	-45.78	312.61	5.25	-40.53
CCCC(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680656	1	41	-1.0	-45.78	312.67	5.27	-40.51
CC1=CC=CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680657	0	39	-1.0	-47.61	316.08	6.10	-41.51
CC1=CC=CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680657	1	39	-1.0	-47.57	316.13	6.13	-41.44
CCOCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680658	0	36	-1.0	-44.62	290.21	2.51	-42.11
CCOCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680658	1	36	-1.0	-44.60	290.27	2.53	-42.07
CCSC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004680659	0	42	-1.0	-47.64	321.11	5.26	-42.38
CCSC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004680659	1	42	-1.0	-47.64	321.16	5.29	-42.35
CC(C)CC(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680660	0	44	-1.0	-45.74	330.01	5.77	-39.97
CC(C)CC(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680660	1	44	-1.0	-45.73	330.07	5.80	-39.93
CNC(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680661	0	37	-1.0	-41.70	301.37	1.09	-40.61
CNC(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680661	1	37	-1.0	-41.72	301.43	1.12	-40.60
CC1=CC=C(F)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680662	0	36	-1.0	-50.23	295.63	5.13	-45.10
CC1=CC=C(F)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680662	1	36	-1.0	-50.27	295.69	5.15	-45.12
O=C(CCN1CCCC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680663	0	40	-1.0	-52.22	320.71	3.50	-48.72
O=C(CCN1CCCC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680663	1	40	-1.0	-52.26	320.77	3.53	-48.73
CC1=CC=C(C)C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680664	0	42	-1.0	-47.51	332.85	6.60	-40.91
CC1=CC=C(C)C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680664	1	42	-1.0	-47.49	332.91	6.62	-40.87
O=C(C1CCCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680665	0	37	-1.0	-44.80	286.74	2.50	-42.30
O=C(C1CCCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680665	1	37	-1.0	-44.82	286.80	2.53	-42.29
NC(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680666	0	34	-1.0	-41.27	279.88	-0.45	-41.72
NC(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680666	1	34	-1.0	-41.28	279.94	-0.42	-41.70
O=C(C1=CSC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680667	0	29	-1.0	-41.55	254.27	2.27	-39.28
O=C(C1=CSC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680667	1	29	-1.0	-41.57	254.22	2.25	-39.32
CCNC(=O)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680668	0	42	-1.0	-58.73	337.28	2.41	-56.32
CCNC(=O)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680668	1	42	-1.0	-58.74	337.34	2.44	-56.30
CCNC(=O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680669	0	39	-1.0	-45.50	315.79	1.63	-43.87
CCNC(=O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680669	1	39	-1.0	-45.53	315.84	1.65	-43.88
CCCNC(=O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680670	0	42	-1.0	-45.31	337.28	2.39	-42.92
CCCNC(=O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680670	1	42	-1.0	-45.35	337.34	2.42	-42.93
NC(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680671	0	37	-1.0	-40.78	290.78	-0.13	-40.91
NC(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680671	1	37	-1.0	-40.77	290.84	-0.10	-40.87
CCC(=O)NCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680672	0	36	-1.0	-44.45	293.65	0.92	-43.53
CCC(=O)NCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680672	1	36	-1.0	-44.45	293.71	0.95	-43.50
CNC(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680673	0	40	-1.0	-40.70	312.69	1.38	-39.32
CNC(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680673	1	40	-1.0	-40.75	312.75	1.41	-39.34
COC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004680674	0	34	-1.0	-41.74	289.74	2.86	-38.88
COC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004680674	1	34	-1.0	-41.73	289.79	2.89	-38.84
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004680675	0	38	-1.0	-42.36	296.15	1.91	-40.45
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004680675	1	38	-1.0	-42.39	296.21	1.93	-40.46
O=C(C1=CN2C=CN=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680676	0	36	-1.0	-41.16	301.09	5.15	-36.01
O=C(C1=CN2C=CN=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680676	1	36	-1.0	-41.12	301.15	5.17	-35.95
CC1=CC=C(C(C)C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680677	0	42	-1.0	-47.09	329.28	6.46	-40.63
CC1=CC=C(C(C)C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680677	1	42	-1.0	-47.13	329.34	6.49	-40.64
O=C(CNCC(F)(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680678	0	34	-1.0	-49.46	291.72	1.02	-48.44
O=C(CNCC(F)(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680678	1	34	-1.0	-49.44	291.78	1.05	-48.39
CN1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004680679	0	33	-1.0	-43.53	272.71	2.82	-40.71
CN1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004680679	1	33	-1.0	-43.49	272.66	2.79	-40.70
COCCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680680	0	37	-1.0	-52.43	302.89	2.06	-50.37
COCCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680680	1	37	-1.0	-52.43	302.95	2.09	-50.34
CCCC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680681	0	38	-1.0	-45.98	294.11	4.40	-41.58
CCCC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680681	1	38	-1.0	-46.02	294.17	4.42	-41.60
CC(C)C1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN1	REAL250004680682	0	39	-1.0	-47.19	312.38	3.87	-43.32
CC(C)C1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN1	REAL250004680682	1	39	-1.0	-47.17	312.44	3.90	-43.27
O=C(C1=CN2C=CC=CC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680683	0	37	-1.0	-50.51	302.49	6.01	-44.50
O=C(C1=CN2C=CC=CC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680683	1	37	-1.0	-50.49	302.54	6.03	-44.46
CN(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(=O)C1CC1	REAL250004680684	0	40	-1.0	-53.99	323.02	3.99	-50.00
CN(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(=O)C1CC1	REAL250004680684	1	40	-1.0	-53.98	323.08	4.02	-49.96
COCC(=O)NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680685	0	40	-1.0	-60.03	328.51	0.96	-59.07
COCC(=O)NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680685	1	40	-1.0	-59.97	328.57	0.98	-58.99
NC(=O)CSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680686	0	34	-1.0	-58.87	295.22	-0.09	-58.96
NC(=O)CSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680686	1	34	-1.0	-58.87	295.28	-0.06	-58.93
CC1=NON=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680687	0	31	-1.0	-38.34	260.44	2.28	-36.06
CC1=NON=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680687	1	31	-1.0	-38.34	260.49	2.31	-36.03
O=C(C1=C2C=CC=CN2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680689	0	36	-1.0	-50.16	299.14	4.27	-45.89
O=C(C1=C2C=CC=CN2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680689	1	36	-1.0	-50.19	299.08	4.24	-45.95
C#CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004680691	0	34	-1.0	-41.59	292.10	4.64	-36.95
C#CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004680691	1	34	-1.0	-41.59	292.16	4.66	-36.93
O=C(CC1CCC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680692	0	37	-1.0	-53.70	296.09	1.17	-52.53
O=C(CC1CCC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680692	1	37	-1.0	-53.67	296.14	1.20	-52.47
O=C(C1CCC2=CC=CC=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680693	0	40	-1.0	-47.70	317.30	6.40	-41.30
O=C(C1CCC2=CC=CC=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680693	1	40	-1.0	-47.71	317.36	6.43	-41.28
O=C([C@H]1CCC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680694	0	34	-1.0	-53.69	275.52	0.25	-53.44
O=C([C@H]1CCC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680694	1	34	-1.0	-53.71	275.57	0.28	-53.43
CC1=CC=CC=C1CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680695	0	42	-1.0	-45.46	332.77	6.77	-38.69
CC1=CC=CC=C1CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680695	1	42	-1.0	-45.44	332.83	6.79	-38.65
COC(=O)NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680697	0	37	-1.0	-53.55	306.32	0.18	-53.37
COC(=O)NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680697	1	37	-1.0	-53.57	306.37	0.21	-53.36
O=C(C1=CC=C(F)N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680698	0	32	-1.0	-36.69	271.83	2.64	-34.05
O=C(C1=CC=C(F)N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680698	1	32	-1.0	-36.69	271.78	2.61	-34.08
COC(=O)NC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680699	0	40	-1.0	-42.59	309.71	1.47	-41.12
COC(=O)NC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680699	1	40	-1.0	-42.56	309.76	1.50	-41.06
O=C(C1=CC=C2NC=CC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680700	0	37	-1.0	-42.33	301.39	4.47	-37.86
O=C(C1=CC=C2NC=CC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680700	1	37	-1.0	-42.31	301.45	4.49	-37.82
COC(=O)NCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680701	0	40	-1.0	-49.54	327.81	0.99	-48.55
COC(=O)NCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680701	1	40	-1.0	-49.56	327.87	1.01	-48.55
CN1C=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1=O	REAL250004680703	0	36	-1.0	-63.63	299.14	3.36	-60.27
CN1C=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1=O	REAL250004680703	1	36	-1.0	-63.64	299.19	3.39	-60.25
C#CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680704	0	34	-1.0	-40.07	292.74	3.74	-36.33
C#CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680704	1	34	-1.0	-40.08	292.80	3.77	-36.31
O=C(CC1=CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680705	0	40	-1.0	-46.34	310.55	5.67	-40.67
O=C(CC1=CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680705	1	40	-1.0	-46.36	310.61	5.69	-40.67
CC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN1	REAL250004680706	0	33	-1.0	-48.32	271.91	2.68	-45.64
CC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN1	REAL250004680706	1	33	-1.0	-48.32	271.97	2.71	-45.61
CCC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004680707	0	44	-1.0	-45.54	318.04	5.34	-40.20
CCC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004680707	1	44	-1.0	-45.54	318.10	5.37	-40.17
COCC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680708	0	36	-1.0	-43.98	287.39	2.10	-41.88
COCC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680708	1	36	-1.0	-44.00	287.44	2.12	-41.88
CC(C)(C)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680709	0	44	-1.0	-46.19	332.91	5.71	-40.48
CC(C)(C)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680709	1	44	-1.0	-46.22	332.97	5.73	-40.49
C=CCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680710	0	34	-1.0	-49.79	282.16	3.39	-46.40
C=CCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680710	1	34	-1.0	-49.74	282.22	3.42	-46.32
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC=C1F	REAL250004680711	0	36	-1.0	-43.95	297.19	5.13	-38.82
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC=C1F	REAL250004680711	1	36	-1.0	-43.98	297.24	5.15	-38.83
O=C(COCC1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680712	0	41	-1.0	-53.73	326.19	3.21	-50.52
O=C(COCC1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680712	1	41	-1.0	-53.73	326.25	3.24	-50.49
O=C(C1COC2=CC=CC=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680713	0	38	-1.0	-49.87	302.53	4.19	-45.68
O=C(C1COC2=CC=CC=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680713	1	38	-1.0	-49.88	302.59	4.22	-45.66
O=C(C1=COC2=CC=CC=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680714	0	36	-1.0	-49.46	299.27	4.96	-44.50
O=C(C1=COC2=CC=CC=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680714	1	36	-1.0	-49.45	299.32	4.99	-44.46
O=C(C=CC1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680715	0	41	-1.0	-37.07	321.63	3.93	-33.14
O=C(C=CC1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680715	1	41	-1.0	-37.09	321.69	3.96	-33.13
O=C(C1=CC=NC(C2CC2)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680716	0	38	-1.0	-43.35	312.17	4.92	-38.43
O=C(C1=CC=NC(C2CC2)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680716	1	38	-1.0	-43.41	312.23	4.94	-38.47
CC1=NN(C)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680717	0	36	-1.0	-48.77	294.14	2.82	-45.95
CC1=NN(C)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680717	1	36	-1.0	-48.77	294.20	2.85	-45.92
CSC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680718	0	34	-1.0	-43.43	294.46	3.81	-39.62
CSC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680718	1	34	-1.0	-43.42	294.52	3.84	-39.58
CC(CC1=CC=CC=C1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680719	0	42	-1.0	-36.82	331.46	6.58	-30.24
CC(CC1=CC=CC=C1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680719	1	42	-1.0	-36.79	331.52	6.60	-30.19
CCN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680720	0	36	-1.0	-49.76	293.77	3.04	-46.72
CCN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680720	1	36	-1.0	-49.74	293.71	3.02	-46.72
COC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680721	0	35	-1.0	-44.30	291.57	-0.94	-45.24
COC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680721	1	35	-1.0	-44.29	291.52	-0.96	-45.25
CCCCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680722	0	39	-1.0	-49.27	312.26	4.40	-44.87
CCCCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680722	1	39	-1.0	-49.28	312.32	4.42	-44.86
CC(C)(C)C(=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680723	0	37	-1.0	-43.04	292.74	3.21	-39.83
CC(C)(C)C(=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680723	1	37	-1.0	-43.10	292.79	3.24	-39.86
CN1CCCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680724	1	41	-1.0	-46.02	306.06	2.39	-43.63
CN1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680724	1	41	-1.0	-45.98	306.12	2.42	-43.56
O=C(C(O)C1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680725	0	37	-1.0	-46.28	296.80	3.12	-43.16
O=C(C(O)C1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680725	1	37	-1.0	-46.31	296.86	3.14	-43.17
CCCCCC(O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680726	0	45	-1.0	-50.20	351.35	3.94	-46.26
CCCCCC(O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680726	1	45	-1.0	-50.21	351.41	3.96	-46.25
O=C(CC1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680727	0	40	-1.0	-46.34	305.54	3.33	-43.01
O=C(CC1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680727	1	40	-1.0	-46.35	305.60	3.36	-42.99
CC1=NC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680728	0	35	-1.0	-45.88	283.12	3.24	-42.64
CC1=NC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680728	1	35	-1.0	-45.90	283.18	3.27	-42.63
CSCC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680729	0	36	-1.0	-43.65	297.04	4.14	-39.51
CSCC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680729	1	36	-1.0	-43.64	297.10	4.17	-39.47
CC1=CC(=O)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN1	REAL250004680730	0	36	-1.0	-66.69	300.55	2.85	-63.84
CC1=CC(=O)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN1	REAL250004680730	1	36	-1.0	-66.72	300.60	2.87	-63.85
CC1=CC=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680731	0	35	-1.0	-44.53	285.18	3.22	-41.31
CC1=CC=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680731	1	35	-1.0	-44.59	285.24	3.25	-41.34
CCN1CCOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004680732	0	42	-1.0	-38.29	319.32	1.79	-36.50
CCN1CCOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680732	1	42	-1.0	-38.30	319.37	1.82	-36.48
CC1CCCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004680733	0	42	-1.0	-35.82	316.16	5.47	-30.35
CC1CCCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680733	1	42	-1.0	-35.80	316.22	5.49	-30.31
CC(C)C1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004680734	0	38	-1.0	-41.47	305.67	2.56	-38.91
CC(C)C1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=CO1	REAL250004680734	1	38	-1.0	-41.41	305.62	2.53	-38.88
CN(C)C(=O)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680735	0	42	-1.0	-59.42	333.57	3.53	-55.89
CN(C)C(=O)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680735	1	42	-1.0	-59.44	333.63	3.55	-55.89
O=C(COC1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680736	0	41	-1.0	-51.15	322.36	3.09	-48.06
O=C(COC1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680736	1	41	-1.0	-51.16	322.42	3.11	-48.05
CCCCC(CC)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680737	0	47	-1.0	-45.67	352.17	6.64	-39.03
CCCCC(CC)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680737	1	47	-1.0	-45.68	352.23	6.67	-39.01
CC(C)C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680738	0	38	-1.0	-46.00	289.88	4.17	-41.83
CC(C)C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680738	1	38	-1.0	-46.02	289.94	4.19	-41.83
O=C(C1CCSCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680739	0	37	-1.0	-45.88	295.58	4.53	-41.35
O=C(C1CCSCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680739	1	37	-1.0	-45.89	295.64	4.55	-41.34
CC(C)N1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004680740	0	39	-1.0	-43.65	312.89	4.22	-39.43
CC(C)N1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004680740	1	39	-1.0	-43.63	312.84	4.19	-39.44
CC1CCC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680741	0	45	-1.0	-46.36	335.35	6.33	-40.03
CC1CCC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680741	1	45	-1.0	-46.37	335.40	6.36	-40.01
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)(C)C	REAL250004680742	0	41	-1.0	-46.03	292.74	4.46	-41.57
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)(C)C	REAL250004680742	1	41	-1.0	-46.05	292.79	4.49	-41.56
CC(CC1CCCC1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680743	0	45	-1.0	-46.69	334.09	6.18	-40.51
CC(CC1CCCC1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680743	1	45	-1.0	-46.74	334.15	6.21	-40.53
O=C(CCC1CCCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680744	0	43	-1.0	-46.30	330.67	4.37	-41.93
O=C(CCC1CCCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680744	1	43	-1.0	-46.29	330.73	4.39	-41.90
N#CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004680745	0	33	-1.0	-40.35	285.75	3.88	-36.47
N#CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004680745	1	33	-1.0	-40.32	285.69	3.85	-36.47
CC(C)C1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680746	0	38	-1.0	-40.28	308.41	3.92	-36.36
CC(C)C1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680746	1	38	-1.0	-40.27	308.47	3.94	-36.33
COC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680747	0	36	-1.0	-49.60	270.89	2.41	-47.19
COC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680747	1	36	-1.0	-49.60	270.95	2.43	-47.17
O=C(CC1=CC=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680748	0	35	-1.0	-49.77	289.56	3.68	-46.09
O=C(CC1=CC=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680748	1	35	-1.0	-49.76	289.50	3.65	-46.11
CC1=CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004680750	0	35	-1.0	-54.33	290.82	3.63	-50.70
CC1=CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004680750	1	35	-1.0	-54.35	290.87	3.66	-50.69
O=C(CC1(O)CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680751	0	43	-1.0	-49.82	321.52	3.67	-46.15
O=C(CC1(O)CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680751	1	43	-1.0	-49.82	321.57	3.70	-46.12
CC(OC1CCCC1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680752	0	43	-1.0	-49.56	330.60	5.34	-44.22
CC(OC1CCCC1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680752	1	43	-1.0	-49.57	330.66	5.36	-44.21
O=C(C1CC2CCC1O2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680753	0	38	-1.0	-50.65	289.20	2.72	-47.93
O=C(C1CC2CCC1O2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680753	1	38	-1.0	-50.63	289.26	2.75	-47.88
NC1=NC=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680754	0	33	-1.0	-41.45	277.97	-0.32	-41.77
NC1=NC=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680754	1	33	-1.0	-41.48	277.91	-0.35	-41.83
CC(=O)C1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680755	0	38	-1.0	-58.84	308.55	6.22	-52.62
CC(=O)C1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680755	1	38	-1.0	-58.87	308.61	6.25	-52.62
O=C(NC1CC1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680756	0	34	-1.0	-39.87	281.03	0.87	-39.00
O=C(NC1CC1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680756	1	34	-1.0	-39.91	281.09	0.89	-39.02
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=NN1C	REAL250004680757	0	35	-1.0	-47.33	283.75	1.83	-45.50
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=NN1C	REAL250004680757	1	35	-1.0	-47.28	283.81	1.86	-45.42
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CS1	REAL250004680758	0	36	-1.0	-36.55	301.05	5.00	-31.55
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CS1	REAL250004680758	1	36	-1.0	-36.56	301.11	5.03	-31.53
CC(C)(C)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680759	0	41	-1.0	-46.03	311.42	4.94	-41.09
CC(C)(C)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680759	1	41	-1.0	-46.00	311.48	4.97	-41.03
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680760	0	34	-1.0	-39.89	276.67	3.48	-36.41
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680760	1	34	-1.0	-39.91	276.72	3.51	-36.40
O=C(C1=CC=C(Cl)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680761	0	32	-1.0	-38.86	281.62	4.00	-34.86
O=C(C1=CC=C(Cl)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680761	1	32	-1.0	-38.89	281.56	3.97	-34.92
O=C(CC1(O)CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680762	0	40	-1.0	-44.88	303.96	2.80	-42.08
O=C(CC1(O)CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680762	1	40	-1.0	-44.94	304.02	2.82	-42.12
O=C(C1CC2=CC=CC=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680763	0	37	-1.0	-45.72	299.01	5.91	-39.81
O=C(C1CC2=CC=CC=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680763	1	37	-1.0	-45.76	299.07	5.94	-39.82
CC1=CC=CC(C(C)C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680764	0	42	-1.0	-46.65	331.07	6.48	-40.17
CC1=CC=CC(C(C)C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680764	1	42	-1.0	-46.63	331.13	6.50	-40.13
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CSC=C1	REAL250004680765	0	36	-1.0	-45.89	301.22	4.80	-41.09
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CSC=C1	REAL250004680765	1	36	-1.0	-45.89	301.27	4.82	-41.07
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004680766	0	35	-1.0	-41.46	285.27	1.91	-39.55
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=CO1	REAL250004680766	1	35	-1.0	-41.46	285.21	1.88	-39.58
O=C(C1=NC=CN2C=CN=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680768	0	35	-1.0	-48.09	294.56	3.81	-44.28
O=C(C1=NC=CN2C=CN=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680768	1	35	-1.0	-48.09	294.51	3.78	-44.31
CCCCSCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680769	0	42	-1.0	-43.94	343.88	6.17	-37.77
CCCCSCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680769	1	42	-1.0	-43.93	343.94	6.20	-37.73
O=C(C=CC1CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680770	0	43	-1.0	-36.50	330.68	6.33	-30.17
O=C(C=CC1CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680770	1	43	-1.0	-36.51	330.73	6.35	-30.16
CC1CCC(=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680771	0	43	-1.0	-45.45	325.03	6.13	-39.32
CC1CCC(=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680771	1	43	-1.0	-45.46	325.09	6.15	-39.31
CSCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680772	0	39	-1.0	-46.30	322.39	5.24	-41.06
CSCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680772	1	39	-1.0	-46.29	322.45	5.27	-41.02
O=C(CC1CCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680773	0	37	-1.0	-48.53	289.06	2.52	-46.01
O=C(CC1CCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680773	1	37	-1.0	-48.50	289.11	2.55	-45.95
O=C(CC1=NNC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680774	0	33	-1.0	-53.59	273.74	1.88	-51.71
O=C(CC1=NNC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680774	1	33	-1.0	-53.61	273.80	1.91	-51.70
CCOC(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680775	0	39	-1.0	-44.78	314.78	4.56	-40.22
CCOC(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680775	1	39	-1.0	-44.80	314.84	4.59	-40.21
O=C(C1=CCCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680776	0	35	-1.0	-44.46	278.38	3.29	-41.17
O=C(C1=CCCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680776	1	35	-1.0	-44.44	278.44	3.31	-41.13
CC1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680777	0	42	-1.0	-45.67	316.22	5.47	-40.20
CC1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680777	1	42	-1.0	-45.68	316.27	5.50	-40.18
COC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004680779	0	35	-1.0	-42.87	291.65	0.34	-42.53
COC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004680779	1	35	-1.0	-42.86	291.60	0.32	-42.54
O=C(C1=CC=NC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680780	0	32	-1.0	-48.00	271.72	2.78	-45.22
O=C(C1=CC=NC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680780	1	32	-1.0	-47.97	271.67	2.75	-45.22
CCC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004680781	0	42	-1.0	-47.59	337.56	6.88	-40.71
CCC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004680781	1	42	-1.0	-47.60	337.61	6.90	-40.70
O=C(C(O)C1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680783	0	41	-1.0	-44.47	305.36	0.66	-43.81
O=C(C(O)C1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680783	1	41	-1.0	-44.47	305.42	0.69	-43.78
O=C(C1CCCCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680785	0	45	-1.0	-45.02	314.22	5.57	-39.45
O=C(C1CCCCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680785	1	45	-1.0	-45.04	314.28	5.60	-39.44
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CO1	REAL250004680786	0	36	-1.0	-48.91	294.51	4.07	-44.84
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CO1	REAL250004680786	1	36	-1.0	-48.89	294.57	4.10	-44.79
CC1=CC(F)=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680787	0	36	-1.0	-43.63	297.75	5.16	-38.47
CC1=CC(F)=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680787	1	36	-1.0	-43.62	297.81	5.18	-38.44
CC1CCC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680788	0	43	-1.0	-46.12	333.86	4.34	-41.78
CC1CCC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680788	1	43	-1.0	-46.12	333.92	4.36	-41.76
CCC(C)(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680789	0	41	-1.0	-44.86	302.10	4.84	-40.02
CCC(C)(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680789	1	41	-1.0	-44.87	302.16	4.87	-40.00
O=C(C1CCCS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680790	0	34	-1.0	-45.15	278.11	4.06	-41.09
O=C(C1CCCS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680790	1	34	-1.0	-45.13	278.16	4.08	-41.05
COCC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004680791	0	36	-1.0	-43.91	301.32	2.17	-41.74
COCC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004680791	1	36	-1.0	-43.91	301.38	2.19	-41.72
O=C(C1=CC=NC=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680792	0	32	-1.0	-45.90	280.64	3.17	-42.73
O=C(C1=CC=NC=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680792	1	32	-1.0	-45.91	280.58	3.14	-42.77
O=C(CCC1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680793	0	43	-1.0	-47.98	328.02	4.04	-43.94
O=C(CCC1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680793	1	43	-1.0	-47.97	328.08	4.07	-43.90
CC1=CC=C(C(C)C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680794	0	39	-1.0	-50.68	315.58	5.56	-45.12
CC1=CC=C(C(C)C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680794	1	39	-1.0	-50.68	315.63	5.59	-45.09
CN1CCOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004680795	0	39	-1.0	-47.61	300.20	0.96	-46.65
CN1CCOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680795	1	39	-1.0	-47.60	300.26	0.98	-46.62
CC1=NC(C)=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680796	0	35	-1.0	-38.18	286.00	0.75	-37.43
CC1=NC(C)=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680796	1	35	-1.0	-38.17	286.05	0.77	-37.40
CN(C)C(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680797	0	36	-1.0	-59.65	288.54	3.43	-56.22
CN(C)C(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680797	1	36	-1.0	-59.66	288.60	3.45	-56.21
O=C(CCCC1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680798	0	45	-1.0	-46.42	341.86	6.61	-39.81
O=C(CCCC1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680798	1	45	-1.0	-46.41	341.92	6.63	-39.78
CCCCCCC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680799	0	47	-1.0	-45.88	358.61	6.74	-39.14
CCCCCCC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680799	1	47	-1.0	-45.87	358.67	6.77	-39.10
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004680800	0	32	-1.0	-47.02	269.23	3.28	-43.74
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004680800	1	32	-1.0	-47.03	269.29	3.31	-43.72
CCCCCC(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680801	0	47	-1.0	-45.73	355.61	6.81	-38.92
CCCCCC(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680801	1	47	-1.0	-45.75	355.67	6.83	-38.92
O=C(C1=CC=CC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680802	0	33	-1.0	-46.54	279.99	1.36	-45.18
O=C(C1=CC=CC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680802	1	33	-1.0	-46.58	280.05	1.39	-45.19
O=C(CCC1CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680803	0	39	-1.0	-46.20	304.35	5.30	-40.90
O=C(CCC1CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680803	1	39	-1.0	-46.18	304.41	5.33	-40.85
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004680804	0	42	-1.0	-35.99	314.87	5.37	-30.62
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004680804	1	42	-1.0	-36.01	314.93	5.40	-30.61
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004680805	0	36	-1.0	-39.47	298.08	5.17	-34.30
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004680805	1	36	-1.0	-39.45	298.14	5.19	-34.26
NC(=O)C1=CNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680806	0	35	-1.0	-58.94	291.19	-0.51	-59.45
NC(=O)C1=CNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680806	1	35	-1.0	-58.93	291.24	-0.48	-59.41
CC1=CSC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680807	0	33	-1.0	-45.55	281.42	4.09	-41.46
CC1=CSC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680807	1	33	-1.0	-45.61	281.48	4.12	-41.49
O=C(C1=C2NC=CC2=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680808	0	37	-1.0	-40.52	302.29	4.47	-36.05
O=C(C1=C2NC=CC2=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680808	1	37	-1.0	-40.53	302.35	4.50	-36.03
N#CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004680809	0	31	-1.0	-43.72	281.02	3.97	-39.75
N#CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004680809	1	31	-1.0	-43.73	281.08	4.00	-39.73
CC1=CC(C)=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680810	0	36	-1.0	-44.52	291.25	4.19	-40.33
CC1=CC(C)=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680810	1	36	-1.0	-44.56	291.31	4.21	-40.35
O=C(CCN1C=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680811	0	37	-1.0	-44.19	301.86	5.30	-38.89
O=C(CCN1C=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680811	1	37	-1.0	-44.19	301.91	5.33	-38.86
C=CCOCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680812	0	40	-1.0	-49.44	324.59	3.83	-45.61
C=CCOCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680812	1	40	-1.0	-49.48	324.64	3.86	-45.62
CC1=CN=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680813	0	35	-1.0	-44.39	286.82	3.26	-41.13
CC1=CN=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680813	1	35	-1.0	-44.39	286.77	3.23	-41.16
O=C(CCC(F)(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680814	0	32	-1.0	-43.95	274.32	3.62	-40.33
O=C(CCC(F)(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680814	1	32	-1.0	-43.88	274.38	3.65	-40.23
O=C(C1CC12CCOCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680815	0	41	-1.0	-46.47	313.11	3.69	-42.78
O=C(C1CC12CCOCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680815	1	41	-1.0	-46.47	313.16	3.71	-42.76
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)OC=N1	REAL250004680816	0	32	-1.0	-38.16	264.23	0.03	-38.13
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)OC=N1	REAL250004680816	1	32	-1.0	-38.14	264.28	0.05	-38.09
CN1CCCC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680817	1	41	-1.0	-46.03	306.13	2.41	-43.62
CN1CCCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680817	1	41	-1.0	-46.04	306.18	2.44	-43.60
O=C(C1C2CCCC21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680818	0	37	-1.0	-46.43	280.06	4.98	-41.45
O=C(C1C2CCCC21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680818	1	37	-1.0	-46.41	280.12	5.00	-41.41
NC(=O)N1CCC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680819	0	39	-1.0	-60.08	303.50	1.47	-58.61
NC(=O)N1CCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680819	1	39	-1.0	-60.09	303.55	1.50	-58.59
O=C(CC1CCCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680820	0	45	-1.0	-46.08	326.12	6.12	-39.96
O=C(CC1CCCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680820	1	45	-1.0	-46.08	326.18	6.15	-39.93
N#CC1=CNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680821	0	32	-1.0	-50.72	275.28	3.19	-47.53
N#CC1=CNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680821	1	32	-1.0	-50.71	275.33	3.22	-47.49
O=C(C#CC1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680822	0	35	-1.0	-45.34	302.46	6.11	-39.23
O=C(C#CC1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680822	1	35	-1.0	-45.31	302.52	6.14	-39.17
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CN(C)N=C1	REAL250004680823	0	39	-1.0	-51.76	315.42	3.66	-48.10
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CN(C)N=C1	REAL250004680823	1	39	-1.0	-51.78	315.36	3.64	-48.14
O=C(C1=CN2N=NN=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680824	0	34	-1.0	-45.26	290.99	2.71	-42.55
O=C(C1=CN2N=NN=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680824	1	34	-1.0	-45.25	290.94	2.69	-42.56
CCCCCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680825	0	47	-1.0	-46.55	343.49	5.94	-40.61
CCCCCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680825	1	47	-1.0	-46.56	343.55	5.96	-40.60
O=C(CCC1=COC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680826	0	36	-1.0	-46.72	296.80	4.20	-42.52
O=C(CCC1=COC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680826	1	36	-1.0	-46.74	296.86	4.22	-42.52
CC(C)CC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680827	0	44	-1.0	-46.07	311.67	4.81	-41.26
CC(C)CC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680827	1	44	-1.0	-46.09	311.73	4.83	-41.26
O=C(CCC1CCCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680828	0	43	-1.0	-46.41	327.94	4.04	-42.37
O=C(CCC1CCCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680828	1	43	-1.0	-46.40	328.00	4.07	-42.33
CC1=CC=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680829	0	35	-1.0	-47.89	289.20	3.24	-44.65
CC1=CC=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680829	1	35	-1.0	-47.90	289.15	3.22	-44.68
O=C(C1CSCCS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680830	0	35	-1.0	-44.70	297.31	4.49	-40.21
O=C(C1CSCCS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680830	1	35	-1.0	-44.70	297.37	4.52	-40.18
CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680831	0	39	-1.0	-47.22	293.31	4.46	-42.76
CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680831	1	39	-1.0	-47.25	293.37	4.49	-42.76
CC1(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004680832	0	42	-1.0	-45.50	315.40	5.36	-40.14
CC1(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004680832	1	42	-1.0	-45.51	315.46	5.39	-40.12
O=C(CCC1=NN=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680833	0	35	-1.0	-49.72	290.06	3.65	-46.07
O=C(CCC1=NN=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680833	1	35	-1.0	-49.69	290.12	3.67	-46.02
CNS(=O)(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680834	0	34	-1.0	-58.86	291.08	-2.07	-60.93
CNS(=O)(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680834	1	34	-1.0	-58.89	291.14	-2.04	-60.93
CSC=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680835	0	31	-1.0	-38.05	269.18	3.35	-34.70
CSC=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680835	1	31	-1.0	-38.02	269.24	3.38	-34.64
O=C(CCC1CCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680836	0	40	-1.0	-48.15	310.14	3.25	-44.90
O=C(CCC1CCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680836	1	40	-1.0	-48.15	310.20	3.28	-44.87
N#CC1=CSC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680837	0	31	-1.0	-36.69	280.39	3.78	-32.91
N#CC1=CSC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680837	1	31	-1.0	-36.74	280.45	3.80	-32.94
O=C(N1CCCC(C2=N[N-]N=N2)C1)C(F)(F)C(F)F	REAL250004680838	0	29	-1.0	-37.77	255.85	2.81	-34.96
O=C(N1CCCC(C2=NN=N[N-]2)C1)C(F)(F)C(F)F	REAL250004680838	1	29	-1.0	-37.80	255.90	2.84	-34.96
O=C(CN1C=CN=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680839	0	32	-1.0	-59.60	268.83	1.57	-58.03
O=C(CN1C=CN=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680839	1	32	-1.0	-59.62	268.77	1.55	-58.07
O=C(C1=NC=NC=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680840	0	31	-1.0	-38.25	274.91	3.69	-34.56
O=C(C1=NC=NC=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680840	1	31	-1.0	-38.26	274.86	3.66	-34.60
O=CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004680841	0	33	-1.0	-43.69	278.71	2.34	-41.35
O=CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004680841	1	33	-1.0	-43.70	278.76	2.36	-41.34
COC1=CSC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680842	0	34	-1.0	-37.62	290.67	2.74	-34.88
COC1=CSC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680842	1	34	-1.0	-37.64	290.73	2.77	-34.87
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CN1	REAL250004680843	0	34	-1.0	-48.37	274.64	2.98	-45.39
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CN1	REAL250004680843	1	34	-1.0	-48.35	274.70	3.00	-45.35
CC(C)CCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680844	0	47	-1.0	-46.19	359.72	6.85	-39.34
CC(C)CCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680844	1	47	-1.0	-46.19	359.77	6.88	-39.31
CC1=CC=C(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680845	0	39	-1.0	-46.23	318.73	5.18	-41.05
CC1=CC=C(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680845	1	39	-1.0	-46.25	318.79	5.20	-41.05
COC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004680846	0	36	-1.0	-44.86	295.23	2.38	-42.48
COC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004680846	1	36	-1.0	-44.85	295.18	2.36	-42.49
O=C(COC1CCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680847	0	38	-1.0	-50.17	304.69	2.26	-47.91
O=C(COC1CCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680847	1	38	-1.0	-50.18	304.75	2.29	-47.89
O=C(C1CC12CCCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680848	0	40	-1.0	-46.19	307.12	5.70	-40.49
O=C(C1CC12CCCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680848	1	40	-1.0	-46.16	307.17	5.73	-40.43
O=CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CS1	REAL250004680849	0	32	-1.0	-40.53	282.67	3.23	-37.30
O=CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CS1	REAL250004680849	1	32	-1.0	-40.53	282.72	3.26	-37.27
O=C(C1CC(F)(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680850	0	33	-1.0	-44.87	274.22	3.89	-40.98
O=C(C1CC(F)(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680850	1	33	-1.0	-44.86	274.28	3.91	-40.95
O=C(C1=CC(=O)NC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680851	0	33	-1.0	-52.70	279.95	1.55	-51.15
O=C(C1=CC(=O)NC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680851	1	33	-1.0	-52.69	280.01	1.57	-51.12
CCCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680852	0	39	-1.0	-46.89	306.23	5.00	-41.89
CCCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680852	1	39	-1.0	-46.87	306.29	5.02	-41.85
CCC(CC)(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680853	0	44	-1.0	-47.36	310.88	4.61	-42.75
CCC(CC)(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680853	1	44	-1.0	-47.38	310.94	4.63	-42.75
COCCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680854	0	43	-1.0	-46.58	326.98	3.54	-43.04
COCCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680854	1	43	-1.0	-46.58	327.04	3.56	-43.02
CC1=NNC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680855	0	36	-1.0	-50.96	296.50	2.34	-48.62
CC1=NNC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680855	1	36	-1.0	-50.93	296.56	2.37	-48.56
CN1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680856	0	34	-1.0	-48.72	277.96	4.15	-44.57
CN1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680856	1	34	-1.0	-48.74	278.02	4.18	-44.56
COCC(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680857	0	39	-1.0	-48.31	305.82	2.94	-45.37
COCC(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680857	1	39	-1.0	-48.33	305.88	2.96	-45.37
O=C(CC1CCCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680858	0	40	-1.0	-49.12	308.77	4.35	-44.77
O=C(CC1CCCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680858	1	40	-1.0	-49.13	308.83	4.37	-44.76
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004680859	0	37	-1.0	-44.26	283.21	2.76	-41.50
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004680859	1	37	-1.0	-44.26	283.27	2.78	-41.48
CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)COC1	REAL250004680860	0	37	-1.0	-49.22	284.80	1.76	-47.46
CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)COC1	REAL250004680860	1	37	-1.0	-49.21	284.86	1.79	-47.42
CC(C)N1N=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680862	0	39	-1.0	-44.58	308.94	3.79	-40.79
CC(C)N1N=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680862	1	39	-1.0	-44.58	308.88	3.77	-40.81
O=C(CC1=CC=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680863	0	35	-1.0	-49.77	289.56	3.68	-46.09
O=C(CC1=CC=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680863	1	35	-1.0	-49.76	289.50	3.65	-46.11
O=C(CC1=CC=C(O)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680864	0	37	-1.0	-49.76	305.69	2.58	-47.18
O=C(CC1=CC=C(O)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680864	1	37	-1.0	-49.81	305.75	2.61	-47.20
CC1=CC=CC(C)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680865	0	39	-1.0	-46.04	313.28	5.68	-40.36
CC1=CC=CC(C)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680865	1	39	-1.0	-46.04	313.34	5.71	-40.33
O=C(C1CCNC(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680867	0	37	-1.0	-48.46	292.95	0.93	-47.53
O=C(C1CCNC(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680867	1	37	-1.0	-48.48	293.01	0.95	-47.53
CC1(C)CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680868	0	45	-1.0	-45.67	329.49	5.77	-39.90
CC1(C)CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680868	1	45	-1.0	-45.64	329.55	5.79	-39.85
COC(=O)C(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680869	0	38	-1.0	-43.83	306.62	3.86	-39.97
COC(=O)C(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680869	1	38	-1.0	-43.82	306.68	3.88	-39.94
O=C(C(F)=C1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680870	0	37	-1.0	-38.52	292.71	5.05	-33.47
O=C(C(F)=C1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680870	1	37	-1.0	-38.52	292.77	5.07	-33.45
CCC1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680871	0	39	-1.0	-45.98	308.55	5.74	-40.24
CCC1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680871	1	39	-1.0	-45.99	308.61	5.77	-40.22
CCC1(C)CC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680872	0	39	-1.0	-45.94	298.14	5.00	-40.94
CCC1(C)CC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680872	1	39	-1.0	-45.92	298.19	5.02	-40.90
CCCC(C)(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680873	0	39	-1.0	-43.26	297.18	1.31	-41.95
CCCC(C)(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680873	1	39	-1.0	-43.27	297.24	1.34	-41.93
O=C(C1=CC=CC2=NC=CN21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680874	0	36	-1.0	-47.41	300.49	4.89	-42.52
O=C(C1=CC=CC2=NC=CN21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680874	1	36	-1.0	-47.41	300.55	4.92	-42.49
O=C(C1CC12CCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680875	0	37	-1.0	-46.36	291.74	5.14	-41.22
O=C(C1CC12CCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680875	1	37	-1.0	-46.35	291.80	5.16	-41.19
CC1=CC=CC(F)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680876	0	36	-1.0	-48.74	300.09	5.20	-43.54
CC1=CC=CC(F)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680876	1	36	-1.0	-48.73	300.15	5.23	-43.50
O=C(C1=CN=CC(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680877	0	32	-1.0	-43.10	271.80	2.68	-40.42
O=C(C1=CN=CC(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680877	1	32	-1.0	-43.07	271.74	2.65	-40.42
CCCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680878	0	42	-1.0	-47.40	314.97	5.22	-42.18
CCCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680878	1	42	-1.0	-47.41	315.03	5.24	-42.17
CCC(=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)CC	REAL250004680879	0	39	-1.0	-44.75	302.63	5.23	-39.52
CCC(=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)CC	REAL250004680879	1	39	-1.0	-44.72	302.69	5.25	-39.47
CC1=CC(=O)NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680880	0	36	-1.0	-47.18	299.67	2.13	-45.05
CC1=CC(=O)NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680880	1	36	-1.0	-47.18	299.73	2.16	-45.02
N#CC1=NN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004680882	0	33	-1.0	-60.37	291.01	3.70	-56.67
N#CC1=NN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004680882	1	33	-1.0	-60.41	290.95	3.67	-56.74
CC1CC(C#N)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004680883	0	37	-1.0	-42.44	297.85	4.14	-38.30
CC1CC(C#N)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680883	1	37	-1.0	-42.45	297.91	4.16	-38.29
O=C(C1=CNC(C2CC2)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680884	0	37	-1.0	-45.39	302.12	4.22	-41.17
O=C(C1=CNC(C2CC2)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680884	1	37	-1.0	-45.37	302.18	4.24	-41.13
CC1CCC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004680885	0	42	-1.0	-46.27	318.43	5.71	-40.56
CC1CCC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680885	1	42	-1.0	-46.25	318.49	5.73	-40.52
CCC(CC)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680886	0	41	-1.0	-45.84	309.16	5.12	-40.72
CCC(CC)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680886	1	41	-1.0	-45.84	309.22	5.14	-40.70
CC=C(C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)CC	REAL250004680887	0	40	-1.0	-46.03	317.50	5.64	-40.39
CC=C(C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)CC	REAL250004680887	1	40	-1.0	-46.07	317.56	5.66	-40.41
CC1CCC(=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004680888	0	40	-1.0	-46.19	309.86	5.67	-40.52
CC1CCC(=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004680888	1	40	-1.0	-46.20	309.92	5.70	-40.50
CC(C)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680889	0	39	-1.0	-46.41	296.11	4.56	-41.85
CC(C)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680889	1	39	-1.0	-46.38	296.16	4.58	-41.80
O=C(C1CCSC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680890	0	34	-1.0	-46.90	273.30	3.83	-43.07
O=C(C1CCSC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680890	1	34	-1.0	-46.93	273.36	3.86	-43.07
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)=C1CCCC1	REAL250004680891	0	40	-1.0	-47.56	302.95	5.37	-42.19
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)=C1CCCC1	REAL250004680891	1	40	-1.0	-47.55	303.00	5.40	-42.15
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)CCCCC1	REAL250004680892	0	40	-1.0	-45.03	295.59	2.03	-43.00
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)CCCCC1	REAL250004680892	1	40	-1.0	-45.03	295.65	2.06	-42.97
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)CCCC1	REAL250004680893	0	37	-1.0	-35.45	279.56	1.31	-34.14
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)CCCC1	REAL250004680893	1	37	-1.0	-35.43	279.61	1.34	-34.09
COCC(C)(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680894	0	37	-1.0	-42.27	291.17	-0.75	-43.02
COCC(C)(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680894	1	37	-1.0	-42.26	291.23	-0.72	-42.98
O=C(CC1CCSCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680895	0	40	-1.0	-46.51	314.46	5.41	-41.10
O=C(CC1CCSCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680895	1	40	-1.0	-46.52	314.52	5.43	-41.09
CCOC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004680896	0	45	-1.0	-47.16	342.21	5.16	-42.00
CCOC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004680896	1	45	-1.0	-47.18	342.27	5.18	-42.00
CN1C=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680897	0	33	-1.0	-45.60	272.44	4.54	-41.06
CN1C=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680897	1	33	-1.0	-45.58	272.38	4.52	-41.06
COC(=O)CC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680898	0	38	-1.0	-43.67	305.70	3.66	-40.01
COC(=O)CC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680898	1	38	-1.0	-43.67	305.76	3.68	-39.99
CC1=C(C)OC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680899	0	36	-1.0	-39.48	294.17	4.14	-35.34
CC1=C(C)OC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680899	1	36	-1.0	-39.50	294.23	4.17	-35.33
C=CCC(CC=C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680900	0	40	-1.0	-46.75	313.55	5.17	-41.58
C=CCC(CC=C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680900	1	40	-1.0	-46.74	313.61	5.20	-41.54
CCC[C@@H](NC(N)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680901	0	41	-1.0	-56.86	318.96	0.54	-56.32
CCC[C@@H](NC(N)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680901	1	41	-1.0	-56.89	319.02	0.57	-56.32
CC1=CC(C)=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004680902	0	37	-1.0	-46.34	296.38	3.90	-42.44
CC1=CC(C)=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004680902	1	37	-1.0	-46.34	296.43	3.93	-42.41
CCC1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680903	0	40	-1.0	-50.45	308.94	4.43	-46.02
CCC1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680903	1	40	-1.0	-50.40	309.00	4.45	-45.95
CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004680904	0	42	-1.0	-47.10	303.57	4.91	-42.19
CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004680904	1	42	-1.0	-47.09	303.62	4.93	-42.16
CC(C)CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680905	0	45	-1.0	-47.32	328.85	5.59	-41.73
CC(C)CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680905	1	45	-1.0	-47.35	328.90	5.62	-41.73
CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1F	REAL250004680906	0	36	-1.0	-50.96	296.99	5.14	-45.82
CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1F	REAL250004680906	1	36	-1.0	-50.94	297.05	5.16	-45.78
O=C(C(C1CC1)C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680907	0	40	-1.0	-45.88	314.04	5.87	-40.01
O=C(C(C1CC1)C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680907	1	40	-1.0	-45.88	314.10	5.90	-39.98
CSCCC(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680908	0	37	-1.0	-46.17	306.52	2.11	-44.06
CSCCC(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680908	1	37	-1.0	-46.19	306.57	2.14	-44.05
O=C([C@@H](O)C1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680909	0	37	-1.0	-46.27	297.19	3.12	-43.15
O=C([C@@H](O)C1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680909	1	37	-1.0	-46.27	297.24	3.15	-43.12
O=C([C@H](O)C1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680910	0	37	-1.0	-46.29	297.17	3.15	-43.14
O=C([C@H](O)C1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680910	1	37	-1.0	-46.28	297.23	3.18	-43.10
CC(C)(C)C(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680911	0	39	-1.0	-44.76	285.91	1.96	-42.80
CC(C)(C)C(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680911	1	39	-1.0	-44.71	285.97	1.99	-42.72
CC1=CC(C)=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004680913	0	42	-1.0	-45.70	334.66	6.34	-39.36
CC1=CC(C)=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004680913	1	42	-1.0	-45.68	334.72	6.36	-39.32
O=C(C1=NNC=C1[N+](=O)[O-])N1CCCC(C2=N[N-]N=N2)C1	REAL250004680914	0	32	-1.0	-56.25	273.78	3.06	-53.19
O=C(C1=NNC=C1[N+](=O)[O-])N1CCCC(C2=NN=N[N-]2)C1	REAL250004680914	1	32	-1.0	-56.23	273.84	3.09	-53.14
CNC(=O)NCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680915	0	35	-1.0	-45.72	288.21	-1.24	-46.96
CNC(=O)NCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680915	1	35	-1.0	-45.72	288.27	-1.22	-46.94
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004680916	0	35	-1.0	-41.50	285.91	4.20	-37.30
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004680916	1	35	-1.0	-41.53	285.85	4.17	-37.36
O=C(C1=CC=C2N=CNC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680917	0	35	-1.0	-42.42	290.41	4.12	-38.30
O=C(C1=CC=C2N=CNC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680917	1	35	-1.0	-42.43	290.47	4.15	-38.28
O=C(C1=CC=C2N=CN=C2N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680917	1	35	-1.0	-46.75	294.37	3.40	-43.35
O=C(C1=CC=C2N=CN=C2N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680917	1	35	-1.0	-46.72	294.43	3.42	-43.30
CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680918	0	36	-1.0	-50.22	297.37	4.40	-45.82
CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680918	1	36	-1.0	-50.19	297.43	4.43	-45.76
CCCC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004680919	0	44	-1.0	-46.12	321.25	5.62	-40.50
CCCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004680919	1	44	-1.0	-46.12	321.31	5.65	-40.47
CC(C)C1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004680920	0	38	-1.0	-42.73	309.94	4.52	-38.21
CC(C)C1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004680920	1	38	-1.0	-42.73	309.99	4.54	-38.19
CCC(C)C(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680921	0	39	-1.0	-44.97	292.97	2.23	-42.74
CCC(C)C(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680921	1	39	-1.0	-45.00	293.03	2.26	-42.74
NC(=O)NC(CO)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680922	0	36	-1.0	-42.73	295.17	-5.34	-48.07
NC(=O)NC(CO)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680922	1	36	-1.0	-42.70	295.23	-5.31	-48.01
CN1CCOCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680923	0	39	-1.0	-44.80	298.60	0.02	-44.78
CN1CCOCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680923	1	39	-1.0	-44.82	298.65	0.04	-44.78
CC(C)N1C=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680924	0	40	-1.0	-46.40	313.01	5.29	-41.11
CC(C)N1C=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680924	1	40	-1.0	-46.36	313.07	5.31	-41.05
CC1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1=O	REAL250004680925	0	41	-1.0	-50.17	318.27	4.62	-45.55
CC1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1=O	REAL250004680925	1	41	-1.0	-50.16	318.33	4.65	-45.51
O=C(C1=CN=C2C=CC=CN12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680926	0	36	-1.0	-49.04	293.09	4.69	-44.35
O=C(C1=CN=C2C=CC=CN12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680926	1	36	-1.0	-49.08	293.04	4.66	-44.42
CCCC(CCC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680927	0	44	-1.0	-46.72	327.17	5.49	-41.23
CCCC(CCC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680927	1	44	-1.0	-46.77	327.23	5.51	-41.26
CC1CC(=O)CCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680928	0	41	-1.0	-50.52	316.62	4.42	-46.10
CC1CC(=O)CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680928	1	41	-1.0	-50.48	316.67	4.45	-46.03
CC1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004680929	0	45	-1.0	-45.10	322.51	5.98	-39.12
CC1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004680929	1	45	-1.0	-45.10	322.57	6.01	-39.09
CC1=NN=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680930	0	34	-1.0	-44.80	280.23	2.21	-42.59
CC1=NN=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680930	1	34	-1.0	-44.83	280.29	2.23	-42.60
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)CCSCC1	REAL250004680931	0	38	-1.0	-34.34	294.11	1.84	-32.50
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)CCSCC1	REAL250004680931	1	38	-1.0	-34.32	294.17	1.87	-32.45
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004680932	0	38	-1.0	-46.47	300.23	3.52	-42.95
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004680932	1	38	-1.0	-46.42	300.29	3.54	-42.88
CCN1CCOCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680933	0	42	-1.0	-44.91	317.31	0.80	-44.11
CCN1CCOCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680933	1	42	-1.0	-44.91	317.37	0.83	-44.08
COCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680934	0	39	-1.0	-44.32	296.10	2.30	-42.02
COCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680934	1	39	-1.0	-44.33	296.15	2.33	-42.00
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCOCC1	REAL250004680935	0	43	-1.0	-46.36	322.02	3.60	-42.76
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCOCC1	REAL250004680935	1	43	-1.0	-46.34	322.07	3.63	-42.71
O=C(CN1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680937	0	39	-1.0	-46.92	301.15	0.39	-46.53
O=C(CN1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680937	1	39	-1.0	-46.90	301.21	0.41	-46.49
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(O)=C1	REAL250004680938	0	37	-1.0	-48.94	303.48	2.58	-46.36
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(O)=C1	REAL250004680938	1	37	-1.0	-48.91	303.54	2.60	-46.31
O=C(C1=CC=C(O)C=C1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680939	0	35	-1.0	-40.70	292.02	-0.98	-41.68
O=C(C1=CC=C(O)C=C1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680939	1	35	-1.0	-40.66	292.07	-0.95	-41.61
O=C(C1=CC(F)=CC=C1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680940	0	34	-1.0	-46.67	287.45	1.95	-44.72
O=C(C1=CC(F)=CC=C1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680940	1	34	-1.0	-46.70	287.51	1.97	-44.73
CSC(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680941	0	36	-1.0	-48.22	295.24	4.28	-43.94
CSC(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680941	1	36	-1.0	-48.25	295.30	4.30	-43.95
CN1C(=O)C=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680942	0	36	-1.0	-45.42	297.45	3.01	-42.41
CN1C(=O)C=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680942	1	36	-1.0	-45.49	297.50	3.04	-42.45
NC(=O)NC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680943	0	36	-1.0	-58.83	295.13	-1.04	-59.87
NC(=O)NC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680943	1	36	-1.0	-58.81	295.18	-1.01	-59.82
CN1C=NN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1=O	REAL250004680944	0	36	-1.0	-58.78	303.34	3.84	-54.94
CN1C=NN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1=O	REAL250004680944	1	36	-1.0	-58.78	303.40	3.87	-54.91
CCC1=CC=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680945	0	38	-1.0	-47.63	306.97	4.16	-43.47
CCC1=CC=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680945	1	38	-1.0	-47.66	306.92	4.13	-43.53
COCCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004680946	0	40	-1.0	-46.67	318.40	3.30	-43.37
COCCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004680946	1	40	-1.0	-46.67	318.45	3.32	-43.35
CCCN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004680947	0	38	-1.0	-46.57	310.93	2.96	-43.61
CCCN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004680947	1	38	-1.0	-46.54	310.88	2.93	-43.61
CC1=CC(F)=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680948	0	36	-1.0	-43.54	295.31	5.09	-38.45
CC1=CC(F)=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680948	1	36	-1.0	-43.50	295.37	5.12	-38.38
CCC(SC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680949	0	36	-1.0	-48.01	290.81	3.96	-44.05
CCC(SC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680949	1	36	-1.0	-47.98	290.87	3.98	-44.00
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=CC=C1	REAL250004680950	0	37	-1.0	-45.57	297.74	4.90	-40.67
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=CC=C1	REAL250004680950	1	37	-1.0	-45.61	297.80	4.93	-40.68
CC(=O)CCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680951	0	43	-1.0	-56.96	323.70	4.29	-52.67
CC(=O)CCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680951	1	43	-1.0	-56.94	323.75	4.31	-52.63
CCN(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004680952	1	41	-1.0	-47.15	308.95	2.93	-44.22
CCN(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004680952	1	41	-1.0	-47.15	309.00	2.95	-44.20
O=C(C1=C(C2CC2)ON=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680953	0	36	-1.0	-43.03	298.47	4.30	-38.73
O=C(C1=C(C2CC2)ON=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680953	1	36	-1.0	-43.01	298.52	4.32	-38.69
O=C(C1=CC2=NC=CN2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680954	0	36	-1.0	-48.46	300.91	5.16	-43.30
O=C(C1=CC2=NC=CN2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680954	1	36	-1.0	-48.48	300.97	5.18	-43.30
CC(=O)C(C)(C)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680955	0	43	-1.0	-55.98	330.84	4.70	-51.28
CC(=O)C(C)(C)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680955	1	43	-1.0	-56.01	330.90	4.72	-51.29
C=CC(=O)NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680956	0	37	-1.0	-56.56	307.64	1.32	-55.24
C=CC(=O)NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680956	1	37	-1.0	-56.61	307.69	1.34	-55.27
CC1(OCC(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680957	0	40	-1.0	-49.41	311.88	4.61	-44.80
CC1(OCC(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680957	1	40	-1.0	-49.41	311.94	4.64	-44.77
O=C(C1CCCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680958	0	37	-1.0	-49.15	284.07	3.59	-45.56
O=C(C1CCCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680958	1	37	-1.0	-49.12	284.13	3.61	-45.51
NC(=O)C1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004680959	0	34	-1.0	-35.93	289.80	-0.47	-36.40
NC(=O)C1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004680959	1	34	-1.0	-35.94	289.86	-0.44	-36.38
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004680960	0	37	-1.0	-46.79	283.63	4.71	-42.08
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004680960	1	37	-1.0	-46.78	283.69	4.74	-42.04
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CC(=O)N1	REAL250004680961	0	36	-1.0	-46.48	296.42	1.97	-44.51
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CC(=O)N1	REAL250004680961	1	36	-1.0	-46.51	296.48	1.99	-44.52
CC1=NNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1=O	REAL250004680962	0	34	-1.0	-44.50	282.50	0.09	-44.41
CC1=NNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1=O	REAL250004680962	1	34	-1.0	-44.50	282.56	0.11	-44.39
CC(=O)C1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004680963	0	38	-1.0	-56.23	311.21	4.82	-51.41
CC(=O)C1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004680963	1	38	-1.0	-56.25	311.27	4.84	-51.41
CCC(C)OCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680964	0	39	-1.0	-49.31	310.30	4.36	-44.95
CCC(C)OCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680964	1	39	-1.0	-49.30	310.36	4.39	-44.91
CC(C)C(O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680965	0	39	-1.0	-49.76	300.91	2.33	-47.43
CC(C)C(O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680965	1	39	-1.0	-49.71	300.97	2.36	-47.35
O=C(CC1COC(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680967	0	36	-1.0	-50.87	291.62	3.65	-47.22
O=C(CC1COC(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680967	1	36	-1.0	-50.81	291.67	3.68	-47.13
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004680968	0	34	-1.0	-43.54	281.38	3.91	-39.63
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004680968	1	34	-1.0	-43.51	281.43	3.94	-39.57
O=C(CC1=CC=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680970	0	33	-1.0	-49.72	275.45	3.59	-46.13
O=C(CC1=CC=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680970	1	33	-1.0	-49.73	275.51	3.61	-46.12
O=C(C1=CC2=C(C=CO2)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680971	0	34	-1.0	-46.88	281.24	2.97	-43.91
O=C(C1=CC2=C(C=CO2)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680971	1	34	-1.0	-46.91	281.30	2.99	-43.92
CCCC(O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680972	0	39	-1.0	-50.19	308.35	2.38	-47.81
CCCC(O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680972	1	39	-1.0	-50.24	308.41	2.40	-47.84
O=C(C1=CC2=CN=CN2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680973	0	36	-1.0	-41.58	301.73	6.06	-35.52
O=C(C1=CC2=CN=CN2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680973	1	36	-1.0	-41.57	301.79	6.09	-35.48
CC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)S1	REAL250004680974	0	35	-1.0	-41.59	294.63	3.80	-37.79
CC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004680974	1	35	-1.0	-41.60	294.69	3.83	-37.77
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004680975	0	35	-1.0	-44.92	295.34	2.92	-42.00
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004680975	1	35	-1.0	-44.89	295.40	2.94	-41.95
N#CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004680976	0	32	-1.0	-43.82	275.37	3.03	-40.79
N#CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004680976	1	32	-1.0	-43.81	275.43	3.06	-40.75
O=C(C1=C2NC=NC2=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680977	0	36	-1.0	-41.70	296.91	4.10	-37.60
O=C(C1=C2NC=NC2=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680977	1	36	-1.0	-41.71	296.96	4.13	-37.58
CCOC=C(C#N)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680978	0	35	-1.0	-45.04	301.06	2.89	-42.15
CCOC=C(C#N)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680978	1	35	-1.0	-45.03	301.12	2.91	-42.12
O=C(CCCN1C=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680979	0	40	-1.0	-51.28	323.35	6.12	-45.16
O=C(CCCN1C=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680979	1	40	-1.0	-51.27	323.41	6.14	-45.13
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CCC(CC1)C2	REAL250004680980	0	40	-1.0	-36.49	295.43	4.96	-31.53
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCC(CC1)C2	REAL250004680980	1	40	-1.0	-36.44	295.49	4.98	-31.46
O=C(COCC(F)(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680981	0	33	-1.0	-53.28	288.84	3.27	-50.01
O=C(COCC(F)(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680981	1	33	-1.0	-53.25	288.90	3.29	-49.96
CCC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004680983	0	35	-1.0	-41.04	289.58	1.79	-39.25
CCC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004680983	1	35	-1.0	-41.06	289.64	1.82	-39.24
O=C(C1=NC2=NNN=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680984	0	34	-1.0	-45.44	284.70	1.80	-43.64
O=C(C1=NC2=NNN=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680984	1	34	-1.0	-45.50	284.75	1.82	-43.68
CC1=CC=NC=C1C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680985	0	39	-1.0	-40.69	316.23	4.69	-36.00
CC1=CC=NC=C1C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680985	1	39	-1.0	-40.72	316.29	4.71	-36.01
COC(=O)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680987	0	38	-1.0	-55.18	311.64	4.05	-51.13
COC(=O)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680987	1	38	-1.0	-55.18	311.70	4.07	-51.11
O=C(C1=CC=C(F)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680988	0	32	-1.0	-39.07	271.28	3.58	-35.49
O=C(C1=CC=C(F)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680988	1	32	-1.0	-39.11	271.22	3.55	-35.56
O=C(C1=CC=NC(C2CC2)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680989	0	39	-1.0	-37.93	314.46	4.69	-33.24
O=C(C1=CC=NC(C2CC2)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680989	1	39	-1.0	-38.00	314.52	4.71	-33.29
CCC(C)=C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680990	0	39	-1.0	-45.61	307.05	4.97	-40.64
CCC(C)=C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680990	1	39	-1.0	-45.61	307.11	4.99	-40.62
O=C(CCCCO)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680991	0	36	-1.0	-47.01	289.07	0.66	-46.35
O=C(CCCCO)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680991	1	36	-1.0	-47.02	289.13	0.69	-46.33
CC1=NSC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680992	0	32	-1.0	-43.61	273.99	2.76	-40.85
CC1=NSC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680992	1	32	-1.0	-43.61	274.05	2.78	-40.83
O=C(C1=CC2=NNN=C2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680993	0	34	-1.0	-45.34	285.52	1.00	-44.34
O=C(C1=CC2=NNN=C2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680993	1	34	-1.0	-45.29	285.57	1.03	-44.26
O=C(C1CCCCS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680994	0	37	-1.0	-46.23	296.62	4.71	-41.52
O=C(C1CCCCS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680994	1	37	-1.0	-46.19	296.68	4.74	-41.45
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)COC1	REAL250004680995	0	34	-1.0	-45.12	266.12	1.20	-43.92
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)COC1	REAL250004680995	1	34	-1.0	-45.15	266.18	1.23	-43.92
O=C(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)NC1CC1	REAL250004680996	0	37	-1.0	-59.03	302.34	3.17	-55.86
O=C(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)NC1CC1	REAL250004680996	1	37	-1.0	-59.02	302.40	3.20	-55.82
C#CCNC(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680997	0	35	-1.0	-58.21	298.03	2.84	-55.37
C#CCNC(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680997	1	35	-1.0	-58.24	298.09	2.86	-55.38
CC1CCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680998	0	39	-1.0	-46.54	292.05	4.69	-41.85
CC1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680998	1	39	-1.0	-46.57	292.11	4.72	-41.85
CC1OCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004680999	0	37	-1.0	-45.75	287.35	2.39	-43.36
CC1OCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004680999	1	37	-1.0	-45.77	287.40	2.42	-43.35
CCC(C)CCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681000	0	47	-1.0	-46.21	356.45	6.72	-39.49
CCC(C)CCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681000	1	47	-1.0	-46.28	356.51	6.75	-39.53
COCCCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681001	0	40	-1.0	-51.93	324.43	2.69	-49.24
COCCCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681001	1	40	-1.0	-51.90	324.49	2.71	-49.19
CCCCCC(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681002	0	47	-1.0	-45.93	356.52	6.59	-39.34
CCCCCC(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681002	1	47	-1.0	-45.92	356.57	6.62	-39.30
CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004681003	0	43	-1.0	-47.22	307.78	2.95	-44.27
CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004681003	1	43	-1.0	-47.26	307.83	2.97	-44.29
O=C(C1=NN(C(F)F)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681004	0	33	-1.0	-43.72	285.16	2.97	-40.75
O=C(C1=NN(C(F)F)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681004	1	33	-1.0	-43.70	285.10	2.94	-40.76
O=C(C1CCC=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681005	0	35	-1.0	-48.12	276.85	3.92	-44.20
O=C(C1CCC=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681005	1	35	-1.0	-48.13	276.90	3.94	-44.19
CC(C)(C)OCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681006	0	39	-1.0	-49.10	303.56	3.96	-45.14
CC(C)(C)OCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681006	1	39	-1.0	-49.09	303.62	3.98	-45.11
N#CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN1	REAL250004681007	0	32	-1.0	-51.17	276.41	2.57	-48.60
N#CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN1	REAL250004681007	1	32	-1.0	-51.17	276.47	2.59	-48.58
COCCCC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681008	0	42	-1.0	-46.10	327.79	3.47	-42.63
COCCCC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681008	1	42	-1.0	-46.11	327.84	3.49	-42.62
CCC1=CC=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681009	0	38	-1.0	-40.97	307.72	4.89	-36.08
CCC1=CC=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681009	1	38	-1.0	-40.97	307.77	4.91	-36.06
CC1=CC=CC(C)=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681010	0	42	-1.0	-47.45	328.79	6.50	-40.95
CC1=CC=CC(C)=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681010	1	42	-1.0	-47.47	328.84	6.53	-40.94
O=C(C=C1CCSCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681011	0	38	-1.0	-45.47	304.62	5.25	-40.22
O=C(C=C1CCSCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681011	1	38	-1.0	-45.44	304.67	5.28	-40.16
CCCC(CCC)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681012	0	47	-1.0	-46.28	348.18	6.50	-39.78
CCCC(CCC)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681012	1	47	-1.0	-46.30	348.24	6.53	-39.77
O=C(CCCC(F)(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681013	0	35	-1.0	-49.91	295.78	4.39	-45.52
O=C(CCCC(F)(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681013	1	35	-1.0	-49.95	295.84	4.41	-45.54
CCCC(=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)CCC	REAL250004681014	0	45	-1.0	-36.33	345.37	6.77	-29.56
CCCC(=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)CCC	REAL250004681014	1	45	-1.0	-36.32	345.42	6.79	-29.53
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC=C1O	REAL250004681015	0	37	-1.0	-46.13	301.53	2.34	-43.79
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC=C1O	REAL250004681015	1	37	-1.0	-46.15	301.59	2.37	-43.78
O=C(C1=CC=C2C=CNC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681016	0	36	-1.0	-43.08	295.98	4.55	-38.53
O=C(C1=CC=C2C=CNC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681016	1	36	-1.0	-43.08	296.04	4.58	-38.50
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(=O)NC=C1	REAL250004681017	0	36	-1.0	-63.19	296.87	2.00	-61.19
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(=O)NC=C1	REAL250004681017	1	36	-1.0	-63.16	296.93	2.03	-61.13
CC1=CC(O)=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681018	0	37	-1.0	-46.78	302.37	2.24	-44.54
CC1=CC(O)=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681018	1	37	-1.0	-46.78	302.43	2.26	-44.52
CSC(C)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681019	0	39	-1.0	-46.01	317.16	5.02	-40.99
CSC(C)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681019	1	39	-1.0	-46.03	317.22	5.04	-40.99
C#CCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681020	0	37	-1.0	-46.90	304.94	5.30	-41.60
C#CCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681020	1	37	-1.0	-46.95	304.99	5.33	-41.62
O=C(C1=CC=C2C=CC=NN21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681021	0	36	-1.0	-57.65	296.00	4.16	-53.49
O=C(C1=CC=C2C=CC=NN21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681021	1	36	-1.0	-57.68	295.94	4.13	-53.55
O=C(C1=CC=C(O)C=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681022	0	34	-1.0	-50.01	286.98	1.66	-48.35
O=C(C1=CC=C(O)C=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681022	1	34	-1.0	-49.99	287.04	1.68	-48.31
COCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681023	0	37	-1.0	-49.78	296.76	2.57	-47.21
COCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681023	1	37	-1.0	-49.82	296.82	2.60	-47.22
CC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004681024	0	37	-1.0	-42.52	301.99	2.96	-39.56
CC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004681024	1	37	-1.0	-42.52	302.05	2.99	-39.53
CCC1=NN(C)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681025	0	39	-1.0	-48.82	315.61	3.55	-45.27
CCC1=NN(C)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681025	1	39	-1.0	-48.82	315.67	3.58	-45.24
O=C(C1=CC2=C(CCC2)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681026	0	38	-1.0	-47.15	299.67	4.61	-42.54
O=C(C1=CC2=C(CCC2)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681026	1	38	-1.0	-47.15	299.73	4.63	-42.52
CC(Cl)(Cl)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681027	0	29	-1.0	-36.42	260.51	3.22	-33.20
CC(Cl)(Cl)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681027	1	29	-1.0	-36.46	260.56	3.24	-33.22
COCC(=O)N(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681028	0	40	-1.0	-57.26	325.30	2.66	-54.60
COCC(=O)N(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681028	1	40	-1.0	-57.25	325.36	2.68	-54.57
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)CCSC1	REAL250004681029	0	35	-1.0	-43.38	276.67	1.38	-42.00
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)CCSC1	REAL250004681029	1	35	-1.0	-43.37	276.72	1.40	-41.97
O=C(C1SCCS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681030	0	32	-1.0	-46.63	276.87	3.97	-42.66
O=C(C1SCCS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681030	1	32	-1.0	-46.65	276.93	4.00	-42.65
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)N=N1	REAL250004681031	0	37	-1.0	-44.68	299.85	2.83	-41.85
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)N=N1	REAL250004681031	1	37	-1.0	-44.66	299.91	2.86	-41.80
CCOC(=O)C(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681032	0	41	-1.0	-53.53	317.28	4.97	-48.56
CCOC(=O)C(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681032	1	41	-1.0	-53.56	317.33	4.99	-48.57
O=C(C1=CNC2=NC=NC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681033	0	35	-1.0	-51.80	294.84	3.41	-48.39
O=C(C1=CNC2=NC=NC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681033	1	35	-1.0	-51.85	294.89	3.44	-48.41
CC1=CN=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004681034	0	35	-1.0	-49.30	301.37	3.33	-45.97
CC1=CN=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004681034	1	35	-1.0	-49.33	301.43	3.36	-45.97
CC1(C)CCCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681035	0	45	-1.0	-45.91	329.92	5.76	-40.15
CC1(C)CCCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681035	1	45	-1.0	-45.94	329.98	5.78	-40.16
O=C(C1=CC=CC(F)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681036	0	32	-1.0	-44.88	271.32	3.45	-41.43
O=C(C1=CC=CC(F)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681036	1	32	-1.0	-44.93	271.26	3.43	-41.50
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC(=O)N1	REAL250004681037	0	36	-1.0	-53.74	295.67	1.89	-51.85
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC(=O)N1	REAL250004681037	1	36	-1.0	-53.71	295.73	1.91	-51.80
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=NC=N1	REAL250004681038	0	35	-1.0	-50.05	287.63	4.39	-45.66
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=NC=N1	REAL250004681038	1	35	-1.0	-50.09	287.57	4.36	-45.73
O=C([C@@H]1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681039	0	34	-1.0	-50.31	267.28	2.87	-47.44
O=C([C@@H]1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681039	1	34	-1.0	-50.26	267.33	2.90	-47.36
O=C([C@H]1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681040	0	34	-1.0	-50.21	267.22	2.89	-47.32
O=C([C@H]1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681040	1	34	-1.0	-50.19	267.28	2.91	-47.28
COC(=O)N[C@@H](C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681041	0	37	-1.0	-44.19	302.63	0.19	-44.00
COC(=O)N[C@@H](C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681041	1	37	-1.0	-44.17	302.69	0.22	-43.95
N#CCC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004681042	0	37	-1.0	-51.96	312.74	5.62	-46.34
N#CCC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004681042	1	37	-1.0	-51.95	312.80	5.64	-46.31
C#CCOCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681043	0	35	-1.0	-45.76	296.00	3.05	-42.71
C#CCOCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681043	1	35	-1.0	-45.76	296.06	3.08	-42.68
CC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004681044	0	45	-1.0	-46.79	317.12	5.37	-41.42
CC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004681044	1	45	-1.0	-46.78	317.17	5.40	-41.38
C=C(C)C(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)OCC	REAL250004681045	0	43	-1.0	-46.97	342.94	5.26	-41.71
C=C(C)C(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)OCC	REAL250004681045	1	43	-1.0	-46.99	343.00	5.29	-41.70
CC(O)(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681046	0	40	-1.0	-49.00	306.73	2.88	-46.12
CC(O)(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681046	1	40	-1.0	-48.98	306.78	2.91	-46.07
CCC(CC)C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681047	0	44	-1.0	-45.44	322.28	5.24	-40.20
CCC(CC)C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681047	1	44	-1.0	-45.48	322.33	5.26	-40.22
CC1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCO1	REAL250004681048	0	40	-1.0	-47.39	307.71	3.25	-44.14
CC1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCO1	REAL250004681048	1	40	-1.0	-47.37	307.77	3.28	-44.09
CC1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681049	0	39	-1.0	-35.75	297.41	4.88	-30.87
CC1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681049	1	39	-1.0	-35.78	297.46	4.91	-30.87
O=C(C1=CC=C(O)C(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681050	0	34	-1.0	-44.84	287.67	1.67	-43.17
O=C(C1=CC=C(O)C(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681050	1	34	-1.0	-44.81	287.72	1.70	-43.11
CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004681051	0	45	-1.0	-47.56	315.88	5.31	-42.25
CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004681051	1	45	-1.0	-47.52	315.94	5.34	-42.18
O=C(C1=CN=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681052	0	31	-1.0	-43.21	260.16	2.42	-40.79
O=C(C1=CN=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681052	1	31	-1.0	-43.20	260.11	2.40	-40.80
O=C(C1=NC=CC=C1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681053	0	33	-1.0	-42.96	275.69	1.54	-41.42
O=C(C1=NC=CC=C1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681053	1	33	-1.0	-42.98	275.75	1.56	-41.42
O=C(C1CC12CCOC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681054	0	38	-1.0	-46.85	297.90	3.13	-43.72
O=C(C1CC12CCOC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681054	1	38	-1.0	-46.80	297.96	3.15	-43.65
CN1N=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1N	REAL250004681055	0	35	-1.0	-46.08	286.85	1.11	-44.97
CN1N=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1N	REAL250004681055	1	35	-1.0	-46.09	286.79	1.08	-45.01
CCCC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681056	0	38	-1.0	-40.93	311.08	2.56	-38.37
CCCC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681056	1	38	-1.0	-40.92	311.14	2.59	-38.33
O=C(C1=CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681057	0	35	-1.0	-46.49	281.20	2.37	-44.12
O=C(C1=CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681057	1	35	-1.0	-46.47	281.26	2.40	-44.07
O=C(C1=COC(C2CC2)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681058	0	36	-1.0	-41.72	299.17	2.57	-39.15
O=C(C1=COC(C2CC2)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681058	1	36	-1.0	-41.69	299.22	2.60	-39.09
CCC(C)(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681059	0	41	-1.0	-46.89	294.56	4.11	-42.78
CCC(C)(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681059	1	41	-1.0	-46.89	294.62	4.14	-42.75
O=C(C1=CSC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681060	0	30	-1.0	-42.88	270.05	0.29	-42.59
O=C(C1=CSC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681060	1	30	-1.0	-42.89	270.11	0.31	-42.58
CC(C)(O)C(F)(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681061	0	36	-1.0	-41.67	288.71	1.73	-39.94
CC(C)(O)C(F)(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681061	1	36	-1.0	-41.65	288.76	1.76	-39.89
CC1=CN=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(O)=C1	REAL250004681062	0	36	-1.0	-42.72	297.14	2.17	-40.55
CC1=CN=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(O)=C1	REAL250004681062	1	36	-1.0	-42.69	297.19	2.20	-40.49
COC(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681063	0	36	-1.0	-45.05	292.90	3.65	-41.40
COC(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681063	1	36	-1.0	-45.09	292.96	3.67	-41.42
CC#CCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681064	0	37	-1.0	-50.09	305.26	5.48	-44.61
CC#CCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681064	1	37	-1.0	-50.12	305.32	5.50	-44.62
C#CCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681065	0	37	-1.0	-44.99	287.99	4.20	-40.79
C#CCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681065	1	37	-1.0	-45.03	288.05	4.23	-40.80
O=C(C1=C2C=CC=NN2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681066	0	35	-1.0	-51.14	294.03	2.49	-48.65
O=C(C1=C2C=CC=NN2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681066	1	35	-1.0	-51.08	293.97	2.47	-48.61
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCOC1	REAL250004681067	0	37	-1.0	-45.58	277.88	1.81	-43.77
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCOC1	REAL250004681067	1	37	-1.0	-45.60	277.94	1.84	-43.76
CC(CCC(C)(C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681068	0	47	-1.0	-45.92	349.35	6.08	-39.84
CC(CCC(C)(C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681068	1	47	-1.0	-45.90	349.40	6.10	-39.80
COCCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681069	0	42	-1.0	-49.00	312.67	2.68	-46.32
COCCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681069	1	42	-1.0	-48.98	312.72	2.70	-46.28
O=C(C1C=CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681070	0	37	-1.0	-45.05	283.50	4.59	-40.46
O=C(C1C=CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681070	1	37	-1.0	-45.05	283.56	4.62	-40.43
COC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681071	0	37	-1.0	-43.06	287.51	2.69	-40.37
COC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681071	1	37	-1.0	-43.01	287.57	2.72	-40.29
COC1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681072	0	33	-1.0	-38.95	278.96	0.08	-38.87
COC1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681072	1	33	-1.0	-38.91	278.90	0.06	-38.85
CCOC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681073	0	36	-1.0	-43.89	300.95	0.67	-43.22
CCOC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681073	1	36	-1.0	-43.92	300.89	0.64	-43.28
NC(=O)C1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681074	0	34	-1.0	-46.64	289.75	-0.69	-47.33
NC(=O)C1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681074	1	34	-1.0	-46.64	289.81	-0.66	-47.30
O=C(C=CC1=CC=C(O)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681075	0	38	-1.0	-39.43	314.49	3.10	-36.33
O=C(C=CC1=CC=C(O)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681075	1	38	-1.0	-39.41	314.54	3.13	-36.28
O=C(CC1=CC=CC(O)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681076	0	37	-1.0	-50.24	305.69	2.58	-47.66
O=C(CC1=CC=CC(O)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681076	1	37	-1.0	-50.24	305.75	2.61	-47.63
O=C(C1=CC=CC2=NNN=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681077	0	35	-1.0	-42.26	291.63	1.77	-40.49
O=C(C1=CC=CC2=NNN=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681077	1	35	-1.0	-42.26	291.69	1.80	-40.46
CCNC(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681078	0	36	-1.0	-59.03	292.26	2.34	-56.69
CCNC(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681078	1	36	-1.0	-59.03	292.32	2.36	-56.67
CNC(=O)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681079	0	39	-1.0	-59.21	315.80	1.57	-57.64
CNC(=O)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681079	1	39	-1.0	-59.20	315.85	1.59	-57.61
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCCCC1	REAL250004681080	0	45	-1.0	-45.51	302.57	5.46	-40.05
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCCCC1	REAL250004681080	1	45	-1.0	-45.55	302.63	5.49	-40.06
CCC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004681081	0	39	-1.0	-48.36	313.42	4.03	-44.33
CCC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004681081	1	39	-1.0	-48.34	313.48	4.06	-44.28
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCOC1	REAL250004681082	0	40	-1.0	-37.59	292.16	2.62	-34.97
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCOC1	REAL250004681082	1	40	-1.0	-37.56	292.22	2.64	-34.92
C#CCCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681083	0	40	-1.0	-48.78	326.43	6.08	-42.70
C#CCCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681083	1	40	-1.0	-48.81	326.49	6.11	-42.70
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)CCC1	REAL250004681084	0	34	-1.0	-43.35	269.14	0.50	-42.85
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)CCC1	REAL250004681084	1	34	-1.0	-43.36	269.20	0.53	-42.83
CC1CC(C)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681085	0	45	-1.0	-45.84	337.63	6.09	-39.75
CC1CC(C)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681085	1	45	-1.0	-45.83	337.68	6.12	-39.71
CC1(C)CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681086	0	42	-1.0	-45.85	314.81	5.28	-40.57
CC1(C)CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681086	1	42	-1.0	-45.83	314.87	5.31	-40.52
CCCN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681087	0	39	-1.0	-49.30	315.27	3.80	-45.50
CCCN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681087	1	39	-1.0	-49.31	315.21	3.78	-45.53
COC(C)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681088	0	39	-1.0	-46.62	309.40	3.08	-43.54
COC(C)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681088	1	39	-1.0	-46.64	309.46	3.11	-43.53
O=C(C1=CC=CN=C1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681089	0	39	-1.0	-46.37	315.88	4.97	-41.40
O=C(C1=CC=CN=C1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681089	1	39	-1.0	-46.38	315.94	4.99	-41.39
C[C@H](C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004681090	0	39	-1.0	-46.68	309.18	5.74	-40.94
C[C@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004681090	1	39	-1.0	-46.68	309.23	5.77	-40.91
C[C@@H](C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004681091	0	39	-1.0	-46.86	310.22	5.81	-41.05
C[C@@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004681091	1	39	-1.0	-46.89	310.28	5.83	-41.06
CCC1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCO1	REAL250004681092	0	43	-1.0	-47.17	328.48	4.08	-43.09
CCC1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCO1	REAL250004681092	1	43	-1.0	-47.15	328.54	4.10	-43.05
CCC(C)C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681093	0	41	-1.0	-35.68	307.52	4.73	-30.95
CCC(C)C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681093	1	41	-1.0	-35.68	307.58	4.76	-30.92
CC(C)OCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681094	0	42	-1.0	-49.10	331.95	4.00	-45.10
CC(C)OCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681094	1	42	-1.0	-49.11	332.01	4.03	-45.08
CN1C(=O)CC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681095	0	37	-1.0	-53.95	297.04	2.70	-51.25
CN1C(=O)CC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681095	1	37	-1.0	-53.94	297.10	2.73	-51.21
O=C(NCC(F)F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681096	0	33	-1.0	-43.11	283.26	0.22	-42.89
O=C(NCC(F)F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681096	1	33	-1.0	-43.11	283.31	0.25	-42.86
C=CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681097	0	40	-1.0	-46.86	305.51	5.02	-41.84
C=CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681097	1	40	-1.0	-46.85	305.57	5.05	-41.80
O=C(C1CC2=CC=CC=C2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681098	0	40	-1.0	-46.18	313.39	6.32	-39.86
O=C(C1CC2=CC=CC=C2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681098	1	40	-1.0	-46.18	313.44	6.34	-39.84
COC1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681099	0	40	-1.0	-49.56	309.12	4.20	-45.36
COC1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681099	1	40	-1.0	-49.53	309.17	4.23	-45.30
CC1OCCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681100	0	40	-1.0	-36.38	304.68	3.17	-33.21
CC1OCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681100	1	40	-1.0	-36.43	304.74	3.19	-33.24
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004681101	0	41	-1.0	-45.37	318.15	4.48	-40.89
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004681101	1	41	-1.0	-45.38	318.20	4.51	-40.87
O=C(C1=CNN=C1[N+](=O)[O-])N1CCCC(C2=N[N-]N=N2)C1	REAL250004681102	0	32	-1.0	-57.90	277.30	3.39	-54.51
O=C(C1=CNN=C1[N+](=O)[O-])N1CCCC(C2=NN=N[N-]2)C1	REAL250004681102	1	32	-1.0	-57.92	277.36	3.41	-54.51
CC(=O)OC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681103	0	36	-1.0	-51.78	300.68	3.92	-47.86
CC(=O)OC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681103	1	36	-1.0	-51.75	300.74	3.95	-47.80
CN(C)C(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681104	0	40	-1.0	-42.34	316.19	2.93	-39.41
CN(C)C(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681104	1	40	-1.0	-42.31	316.25	2.95	-39.36
CC(=O)CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681105	0	41	-1.0	-57.53	314.79	5.09	-52.44
CC(=O)CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681105	1	41	-1.0	-57.48	314.85	5.12	-52.36
O=C(CCC1=CC=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681106	0	38	-1.0	-46.44	310.25	4.47	-41.97
O=C(CCC1=CC=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681106	1	38	-1.0	-46.49	310.30	4.50	-41.99
O=C(C1=CC(Cl)=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681107	0	30	-1.0	-35.57	277.04	3.93	-31.64
O=C(C1=CC(Cl)=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681107	1	30	-1.0	-35.57	277.10	3.96	-31.61
O=C(CCC1=CC=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681108	0	37	-1.0	-46.18	305.23	4.27	-41.91
O=C(CCC1=CC=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681108	1	37	-1.0	-46.16	305.29	4.29	-41.87
CCC(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681110	0	38	-1.0	-45.90	291.14	4.51	-41.39
CCC(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681110	1	38	-1.0	-45.94	291.20	4.53	-41.41
CC(F)(F)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681111	0	32	-1.0	-52.92	266.58	3.44	-49.48
CC(F)(F)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681111	1	32	-1.0	-52.96	266.64	3.46	-49.50
CCC(C(=O)OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681112	0	38	-1.0	-49.26	304.80	3.74	-45.52
CCC(C(=O)OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681112	1	38	-1.0	-49.31	304.86	3.77	-45.54
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004681113	0	42	-1.0	-47.07	299.33	4.77	-42.30
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004681113	1	42	-1.0	-47.06	299.39	4.80	-42.26
O=C(C1=CN=CC(Cl)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681114	0	31	-1.0	-41.56	276.50	2.03	-39.53
O=C(C1=CN=CC(Cl)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681114	1	31	-1.0	-41.60	276.45	2.00	-39.60
O=C(C1=CSC(Cl)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681115	0	30	-1.0	-45.12	277.53	4.07	-41.05
O=C(C1=CSC(Cl)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681115	1	30	-1.0	-45.09	277.59	4.10	-40.99
COC1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681116	0	43	-1.0	-37.14	325.70	4.00	-33.14
COC1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681116	1	43	-1.0	-37.15	325.75	4.03	-33.12
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2=CC=CN=C2)CC1	REAL250004681117	0	39	-1.0	-45.07	314.12	4.52	-40.55
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2=CC=CN=C2)CC1	REAL250004681117	1	39	-1.0	-45.08	314.06	4.49	-40.59
O=C(C1=CNC=C(F)C1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681118	0	33	-1.0	-58.80	277.68	2.28	-56.52
O=C(C1=CNC=C(F)C1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681118	1	33	-1.0	-58.82	277.74	2.31	-56.51
O=C(CCN1C=CN=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681119	0	35	-1.0	-46.94	290.94	2.21	-44.73
O=C(CCN1C=CN=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681119	1	35	-1.0	-46.92	290.88	2.18	-44.74
O=C(CC1OCCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681120	0	38	-1.0	-47.37	299.98	2.84	-44.53
O=C(CC1OCCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681120	1	38	-1.0	-47.36	300.04	2.86	-44.50
O=C(CC1OCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681121	0	35	-1.0	-48.02	281.89	1.90	-46.12
O=C(CC1OCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681121	1	35	-1.0	-48.00	281.95	1.93	-46.07
CCN1C=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681122	0	39	-1.0	-51.61	319.11	4.13	-47.48
CCN1C=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681122	1	39	-1.0	-51.55	319.05	4.11	-47.44
C=CC(C)(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681123	0	39	-1.0	-45.97	290.40	4.12	-41.85
C=CC(C)(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681123	1	39	-1.0	-45.99	290.45	4.15	-41.84
CC(C)N1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681124	0	39	-1.0	-46.03	312.70	3.56	-42.47
CC(C)N1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681124	1	39	-1.0	-46.07	312.64	3.53	-42.54
CCC1=CC=CC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681125	0	42	-1.0	-47.05	330.34	6.57	-40.48
CCC1=CC=CC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681125	1	42	-1.0	-47.07	330.40	6.60	-40.47
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681126	0	33	-1.0	-45.53	273.41	3.32	-42.21
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681126	1	33	-1.0	-45.53	273.47	3.35	-42.18
O=C(C=CC1=CC=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681127	0	35	-1.0	-48.62	288.59	3.85	-44.77
O=C(C=CC1=CC=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681127	1	35	-1.0	-48.66	288.65	3.87	-44.79
O=C(C1=CC=NC(F)=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681128	0	32	-1.0	-49.77	278.18	2.70	-47.07
O=C(C1=CC=NC(F)=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681128	1	32	-1.0	-49.75	278.13	2.68	-47.07
O=C(CCC1=CNC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681129	0	36	-1.0	-48.97	295.37	3.78	-45.19
O=C(CCC1=CNC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681129	1	36	-1.0	-48.96	295.43	3.81	-45.15
O=C(CCC1=CN=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681129	1	36	-1.0	-48.18	295.44	3.76	-44.42
O=C(C=CC1=CNC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681130	0	34	-1.0	-46.71	285.33	3.67	-43.04
O=C(C=CC1=CNC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681130	1	34	-1.0	-46.68	285.38	3.69	-42.99
CC(=O)CC(C)(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681131	0	43	-1.0	-53.39	323.29	4.96	-48.43
CC(=O)CC(C)(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681131	1	43	-1.0	-53.40	323.35	4.98	-48.42
CC(=O)N1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681132	0	37	-1.0	-52.29	300.88	2.21	-50.08
CC(=O)N1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681132	1	37	-1.0	-52.26	300.94	2.24	-50.02
N#CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1O	REAL250004681133	0	35	-1.0	-38.16	299.90	1.95	-36.21
N#CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1O	REAL250004681133	1	35	-1.0	-38.15	299.95	1.98	-36.17
O=C(NCC1CC1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681134	0	37	-1.0	-40.81	302.21	1.47	-39.34
O=C(NCC1CC1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681134	1	37	-1.0	-40.81	302.26	1.50	-39.31
C=CC(C)(CCOC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681135	0	43	-1.0	-36.98	317.11	3.38	-33.60
C=CC(C)(CCOC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681135	1	43	-1.0	-36.95	317.16	3.41	-33.54
CC[C@H]1CC[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681136	0	45	-1.0	-45.77	335.10	6.14	-39.63
CC[C@H]1CC[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681136	1	45	-1.0	-45.79	335.16	6.17	-39.62
O=C(C1=CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681137	0	37	-1.0	-37.12	287.41	4.68	-32.44
O=C(C1=CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681137	1	37	-1.0	-37.15	287.46	4.71	-32.44
CC(C)C1(C)CC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681138	0	42	-1.0	-45.34	312.83	5.50	-39.84
CC(C)C1(C)CC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681138	1	42	-1.0	-45.33	312.88	5.52	-39.81
O=C(CC1=COC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681139	0	33	-1.0	-48.65	275.41	3.40	-45.25
O=C(CC1=COC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681139	1	33	-1.0	-48.63	275.46	3.42	-45.21
O=C(CC1=CN=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681140	0	32	-1.0	-48.75	279.48	2.72	-46.03
O=C(CC1=CN=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681140	1	32	-1.0	-48.75	279.43	2.69	-46.06
COC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004681141	0	37	-1.0	-47.47	296.40	1.16	-46.31
COC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004681141	1	37	-1.0	-47.52	296.35	1.13	-46.39
CNC(=O)CCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681142	0	42	-1.0	-49.91	337.27	2.33	-47.58
CNC(=O)CCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681142	1	42	-1.0	-49.96	337.32	2.36	-47.60
CC(C)C(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681143	0	41	-1.0	-46.45	294.48	4.03	-42.42
CC(C)C(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681143	1	41	-1.0	-46.44	294.54	4.05	-42.39
O=C(C(O)C1CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681144	0	43	-1.0	-45.32	318.95	3.46	-41.86
O=C(C(O)C1CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681144	1	43	-1.0	-45.32	319.01	3.49	-41.83
CC1=NNN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681145	0	32	-1.0	-38.50	263.44	0.68	-37.82
CC1=NNN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681145	1	32	-1.0	-38.53	263.49	0.70	-37.83
O=C(C1=C2C=NC=CN2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681146	0	35	-1.0	-47.97	293.88	2.45	-45.52
O=C(C1=C2C=NC=CN2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681146	1	35	-1.0	-47.98	293.82	2.43	-45.55
CC1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CO1	REAL250004681147	0	37	-1.0	-45.16	289.47	2.49	-42.67
CC1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CO1	REAL250004681147	1	37	-1.0	-45.15	289.52	2.51	-42.64
CN1C=NC=C1CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681148	0	39	-1.0	-48.38	316.60	5.36	-43.02
CN1C=NC=C1CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681148	1	39	-1.0	-48.42	316.66	5.39	-43.03
CC(C)C(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681149	0	35	-1.0	-35.41	277.60	3.64	-31.77
CC(C)C(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681149	1	35	-1.0	-35.41	277.65	3.67	-31.74
CC1OC(=O)NC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681150	0	35	-1.0	-39.61	281.16	-0.12	-39.73
CC1OC(=O)NC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681150	1	35	-1.0	-39.66	281.22	-0.09	-39.75
CC(C)(CO)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681151	0	36	-1.0	-44.64	273.84	-0.10	-44.74
CC(C)(CO)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681151	1	36	-1.0	-44.62	273.90	-0.07	-44.69
CCN1N=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681152	0	36	-1.0	-44.44	288.73	3.08	-41.36
CCN1N=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681152	1	36	-1.0	-44.43	288.67	3.06	-41.37
O=C(C1=CCCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681153	0	40	-1.0	-37.62	295.47	4.99	-32.63
O=C(C1=CCCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681153	1	40	-1.0	-37.65	295.53	5.01	-32.64
O=C(C1=C(O)C=CC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681154	1	34	-1.0	-52.02	291.29	1.85	-50.17
O=C(C1=C(O)C=CC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681154	1	34	-1.0	-51.97	291.35	1.87	-50.10
CC1=CN=CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681155	0	38	-1.0	-49.54	311.00	4.30	-45.24
CC1=CN=CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681155	1	38	-1.0	-49.58	311.05	4.33	-45.25
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N(C)C=C1	REAL250004681156	0	37	-1.0	-46.17	302.67	4.63	-41.54
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N(C)C=C1	REAL250004681156	1	37	-1.0	-46.19	302.73	4.66	-41.53
CC(C)C(C)(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681157	0	39	-1.0	-43.10	289.76	1.39	-41.71
CC(C)C(C)(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681157	1	39	-1.0	-43.05	289.82	1.41	-41.64
COC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004681158	0	39	-1.0	-48.66	300.36	3.62	-45.04
COC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004681158	1	39	-1.0	-48.62	300.41	3.65	-44.97
CN1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1=O	REAL250004681159	0	37	-1.0	-54.82	297.57	2.23	-52.59
CN1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1=O	REAL250004681159	1	37	-1.0	-54.82	297.63	2.26	-52.56
COC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004681160	0	43	-1.0	-43.38	310.74	3.60	-39.78
COC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004681160	1	43	-1.0	-43.37	310.80	3.62	-39.75
CC1(C)CCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681161	0	42	-1.0	-46.11	309.50	5.24	-40.87
CC1(C)CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681161	1	42	-1.0	-46.14	309.56	5.27	-40.87
CCOC1CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681162	0	43	-1.0	-50.50	337.79	4.47	-46.03
CCOC1CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681162	1	43	-1.0	-50.48	337.85	4.49	-45.99
O=C(C1=CC=CC(O)=C1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681163	0	35	-1.0	-50.15	289.35	0.34	-49.81
O=C(C1=CC=CC(O)=C1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681163	1	35	-1.0	-50.13	289.41	0.36	-49.77
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)CCOCC1	REAL250004681164	0	38	-1.0	-44.38	290.83	-0.49	-44.87
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)CCOCC1	REAL250004681164	1	38	-1.0	-44.39	290.89	-0.46	-44.85
CN1C=NC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681165	0	36	-1.0	-52.91	294.48	4.54	-48.37
CN1C=NC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681165	1	36	-1.0	-52.90	294.54	4.56	-48.34
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CNC(=O)C1	REAL250004681166	0	37	-1.0	-51.96	284.74	0.03	-51.93
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CNC(=O)C1	REAL250004681166	1	37	-1.0	-51.94	284.80	0.06	-51.88
CC(C)(O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681167	0	39	-1.0	-45.31	304.56	1.25	-44.06
CC(C)(O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681167	1	39	-1.0	-45.29	304.62	1.27	-44.02
CN1N=CC=C1CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681168	0	39	-1.0	-46.78	316.36	3.81	-42.97
CN1N=CC=C1CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681168	1	39	-1.0	-46.75	316.42	3.83	-42.92
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(F)CCCC1	REAL250004681169	0	36	-1.0	-42.90	278.60	4.17	-38.73
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(F)CCCC1	REAL250004681169	1	36	-1.0	-42.95	278.66	4.19	-38.76
O=C(C1=CC=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681170	0	31	-1.0	-39.93	259.81	3.32	-36.61
O=C(C1=CC=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681170	1	31	-1.0	-39.95	259.75	3.30	-36.65
N#CC1=CC(O)=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681171	0	35	-1.0	-39.65	301.81	1.95	-37.70
N#CC1=CC(O)=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681171	1	35	-1.0	-39.63	301.87	1.98	-37.65
CC1=CN=CC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681172	0	38	-1.0	-48.89	306.72	4.15	-44.74
CC1=CN=CC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681172	1	38	-1.0	-48.94	306.78	4.17	-44.77
O=C(CC1C=CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681173	0	40	-1.0	-47.21	306.80	5.62	-41.59
O=C(CC1C=CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681173	1	40	-1.0	-47.23	306.86	5.65	-41.58
CC1CCCC1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681174	0	42	-1.0	-46.17	318.04	5.71	-40.46
CC1CCCC1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681174	1	42	-1.0	-46.14	318.10	5.73	-40.41
CN1C(=O)CCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681175	0	37	-1.0	-54.25	297.64	2.71	-51.54
CN1C(=O)CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681175	1	37	-1.0	-54.24	297.69	2.74	-51.50
CC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681176	0	32	-1.0	-41.27	267.81	0.99	-40.28
CC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681176	1	32	-1.0	-41.27	267.87	1.02	-40.25
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004681177	0	39	-1.0	-46.99	310.16	5.79	-41.20
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004681177	1	39	-1.0	-46.96	310.22	5.82	-41.14
C[C@H](NC(N)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681178	0	35	-1.0	-44.88	284.73	-2.05	-46.93
C[C@H](NC(N)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681178	1	35	-1.0	-44.87	284.78	-2.02	-46.89
CC(=O)OC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681179	0	38	-1.0	-44.32	296.91	3.61	-40.71
CC(=O)OC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681179	1	38	-1.0	-44.34	296.96	3.64	-40.70
O=C(C1=CSC(Cl)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681180	0	29	-1.0	-41.61	271.60	2.80	-38.81
O=C(C1=CSC(Cl)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681180	1	29	-1.0	-41.59	271.55	2.78	-38.81
CC1=CC(C)=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681181	0	38	-1.0	-41.76	307.94	4.71	-37.05
CC1=CC(C)=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681181	1	38	-1.0	-41.77	307.99	4.73	-37.04
O=C(C1CCC(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681182	0	36	-1.0	-46.14	284.08	4.34	-41.80
O=C(C1CCC(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681182	1	36	-1.0	-46.08	284.14	4.36	-41.72
CN1C=C(C(O)C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681183	0	37	-1.0	-51.17	298.84	0.71	-50.46
CN1C=C(C(O)C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681183	1	37	-1.0	-51.15	298.78	0.68	-50.47
O=C(C1=CC(C2CC2)=NO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681184	0	36	-1.0	-40.50	298.07	4.16	-36.34
O=C(C1=CC(C2CC2)=NO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681184	1	36	-1.0	-40.53	298.12	4.18	-36.35
O=C([C@H]1CCCC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681185	0	37	-1.0	-52.57	291.41	1.12	-51.45
O=C([C@H]1CCCC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681185	1	37	-1.0	-52.54	291.47	1.15	-51.39
CC1=C(C#N)C=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681186	0	37	-1.0	-48.20	307.36	5.26	-42.94
CC1=C(C#N)C=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681186	1	37	-1.0	-48.20	307.42	5.28	-42.92
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(F)CCC1	REAL250004681187	0	33	-1.0	-42.27	264.91	3.67	-38.60
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(F)CCC1	REAL250004681187	1	33	-1.0	-42.29	264.97	3.69	-38.60
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1C#N	REAL250004681188	0	37	-1.0	-49.01	310.41	5.33	-43.68
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004681188	1	37	-1.0	-49.02	310.46	5.36	-43.66
CCOCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681189	0	40	-1.0	-50.15	318.60	3.56	-46.59
CCOCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681189	1	40	-1.0	-50.09	318.66	3.59	-46.50
CC1CC(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681190	0	40	-1.0	-49.46	301.60	3.87	-45.59
CC1CC(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681190	1	40	-1.0	-49.41	301.66	3.89	-45.52
O=C(COC1=CSC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681191	0	34	-1.0	-49.26	294.41	4.32	-44.94
O=C(COC1=CSC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681191	1	34	-1.0	-49.28	294.46	4.35	-44.93
CCC1CCCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681192	0	45	-1.0	-45.66	323.68	5.90	-39.76
CCC1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681192	1	45	-1.0	-45.64	323.74	5.92	-39.72
CC1CCC(O)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681193	0	43	-1.0	-43.28	314.82	2.24	-41.04
CC1CCC(O)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681193	1	43	-1.0	-43.24	314.88	2.26	-40.98
O=C(C1=CON=C1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681194	0	36	-1.0	-46.56	298.53	4.22	-42.34
O=C(C1=CON=C1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681194	1	36	-1.0	-46.55	298.58	4.24	-42.31
CCCC(C)(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681195	0	44	-1.0	-35.54	315.33	4.82	-30.72
CCCC(C)(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681195	1	44	-1.0	-35.56	315.38	4.85	-30.71
O=C(C1=CC=C(F)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681196	0	32	-1.0	-39.07	271.28	3.58	-35.49
O=C(C1=CC=C(F)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681196	1	32	-1.0	-39.11	271.22	3.55	-35.56
CSCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681197	0	39	-1.0	-44.09	304.36	4.17	-39.92
CSCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681197	1	39	-1.0	-44.09	304.42	4.19	-39.90
O=C(C=CC1=CN=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681198	0	33	-1.0	-38.20	288.80	3.21	-34.99
O=C(C=CC1=CN=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681198	1	33	-1.0	-38.23	288.86	3.23	-35.00
O=C([C@H]1C[C@@H]1C(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681199	0	33	-1.0	-45.07	277.32	4.10	-40.97
O=C([C@H]1C[C@@H]1C(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681199	1	33	-1.0	-45.05	277.38	4.12	-40.93
CCCCC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681200	0	41	-1.0	-45.93	315.61	5.18	-40.75
CCCCC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681200	1	41	-1.0	-45.93	315.67	5.20	-40.73
O=C(C1CCCC(F)(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681201	0	39	-1.0	-43.49	306.49	4.98	-38.51
O=C(C1CCCC(F)(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681201	1	39	-1.0	-43.53	306.55	5.01	-38.52
CC(CC(N)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681202	0	36	-1.0	-45.01	287.78	-0.22	-45.23
CC(CC(N)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681202	1	36	-1.0	-45.02	287.84	-0.20	-45.22
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C(C=O)N1	REAL250004681203	0	36	-1.0	-49.53	299.44	2.54	-46.99
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C(C=O)N1	REAL250004681203	1	36	-1.0	-49.54	299.50	2.56	-46.98
CN1N=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681204	0	32	-1.0	-42.70	261.95	0.76	-41.94
CN1N=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681204	1	32	-1.0	-42.71	261.90	0.73	-41.98
O=C(C1CCCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681205	0	40	-1.0	-48.01	301.41	3.13	-44.88
O=C(C1CCCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681205	1	40	-1.0	-48.02	301.47	3.16	-44.86
COC(C)(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681206	0	39	-1.0	-48.63	297.11	3.70	-44.93
COC(C)(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681206	1	39	-1.0	-48.62	297.17	3.73	-44.89
CNC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681207	0	37	-1.0	-47.35	299.57	2.32	-45.03
CNC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681207	1	37	-1.0	-47.37	299.51	2.30	-45.07
CC1=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)NC=N1	REAL250004681209	0	36	-1.0	-52.13	295.04	3.49	-48.64
CC1=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)NC=N1	REAL250004681209	1	36	-1.0	-52.18	295.10	3.52	-48.66
O=C(C1=NC=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681210	0	29	-1.0	-38.99	255.57	1.49	-37.50
O=C(C1=NC=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681210	1	29	-1.0	-39.03	255.51	1.46	-37.57
CC1=C(C)SC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681211	0	35	-1.0	-44.14	297.17	3.75	-40.39
CC1=C(C)SC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681211	1	35	-1.0	-44.17	297.22	3.78	-40.39
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C(C#N)O1	REAL250004681212	0	34	-1.0	-42.91	292.99	3.84	-39.07
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C(C#N)O1	REAL250004681212	1	34	-1.0	-42.85	293.04	3.86	-38.99
O=C(CC1CCC(F)(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681213	0	39	-1.0	-47.11	311.01	5.28	-41.83
O=C(CC1CCC(F)(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681213	1	39	-1.0	-47.12	311.07	5.31	-41.81
CC(C)(C#N)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681214	0	36	-1.0	-43.13	287.16	3.97	-39.16
CC(C)(C#N)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681214	1	36	-1.0	-43.14	287.22	4.00	-39.14
CCC(C)(OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681215	0	39	-1.0	-37.35	291.42	2.81	-34.54
CCC(C)(OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681215	1	39	-1.0	-37.36	291.48	2.84	-34.52
O=C(C1CCC(F)(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681216	0	36	-1.0	-44.14	286.84	4.32	-39.82
O=C(C1CCC(F)(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681216	1	36	-1.0	-44.15	286.89	4.34	-39.81
CC1(C)CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681217	0	40	-1.0	-37.97	308.69	4.22	-33.75
CC1(C)CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681217	1	40	-1.0	-38.00	308.74	4.25	-33.75
CCN1C=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681218	0	36	-1.0	-45.38	290.48	4.65	-40.73
CCN1C=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681218	1	36	-1.0	-45.38	290.42	4.62	-40.76
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)NC=C1	REAL250004681219	0	34	-1.0	-45.08	280.19	2.94	-42.14
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)NC=C1	REAL250004681219	1	34	-1.0	-45.08	280.25	2.96	-42.12
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CO1	REAL250004681220	0	36	-1.0	-45.61	294.10	4.10	-41.51
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CO1	REAL250004681220	1	36	-1.0	-45.59	294.16	4.12	-41.47
C#CC1=CN=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681221	0	34	-1.0	-44.96	292.66	3.77	-41.19
C#CC1=CN=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681221	1	34	-1.0	-44.98	292.72	3.79	-41.19
O=C(C1=CC=CN=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681222	0	32	-1.0	-40.48	271.66	2.64	-37.84
O=C(C1=CC=CN=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681222	1	32	-1.0	-40.46	271.61	2.62	-37.84
O=C(C1=CN=CC(O)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681223	0	33	-1.0	-44.96	276.35	-0.29	-45.25
O=C(C1=CN=CC(O)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681223	1	33	-1.0	-44.95	276.41	-0.26	-45.21
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004681224	0	35	-1.0	-44.81	286.98	3.29	-41.52
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004681224	1	35	-1.0	-44.84	287.04	3.31	-41.53
O=C(CCC1=NC=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681225	0	36	-1.0	-47.04	295.45	2.92	-44.12
O=C(CCC1=NC=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681225	1	36	-1.0	-47.01	295.51	2.95	-44.06
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=N1	REAL250004681226	0	38	-1.0	-47.97	304.95	3.93	-44.04
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=N1	REAL250004681226	1	38	-1.0	-47.98	305.00	3.96	-44.02
O=C(C1=C2NC=CC=C2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681227	0	36	-1.0	-54.05	297.38	2.58	-51.47
O=C(C1=C2NC=CC=C2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681227	1	36	-1.0	-54.06	297.44	2.61	-51.45
O=C(C1CCC(O)CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681228	0	40	-1.0	-37.82	304.32	1.66	-36.16
O=C(C1CCC(O)CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681228	1	40	-1.0	-37.78	304.38	1.69	-36.09
O=C(C1=CC=CC(CO)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681229	0	37	-1.0	-48.62	302.75	1.74	-46.88
O=C(C1=CC=CC(CO)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681229	1	37	-1.0	-48.58	302.81	1.77	-46.81
O=C(C1=CN=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681230	0	29	-1.0	-45.34	255.14	1.62	-43.72
O=C(C1=CN=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681230	1	29	-1.0	-45.34	255.09	1.59	-43.75
O=C(CC1CCCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681231	0	40	-1.0	-49.02	305.56	3.36	-45.66
O=C(CC1CCCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681231	1	40	-1.0	-49.07	305.62	3.38	-45.69
O=C(CCC1=CN=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681232	0	37	-1.0	-46.93	305.05	2.61	-44.32
O=C(CCC1=CN=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681232	1	37	-1.0	-46.90	305.11	2.63	-44.27
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CN1C	REAL250004681233	0	37	-1.0	-48.78	296.38	4.62	-44.16
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CN1C	REAL250004681233	1	37	-1.0	-48.82	296.44	4.64	-44.18
CC(C)N1C=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681234	0	39	-1.0	-44.39	314.12	5.88	-38.51
CC(C)N1C=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681234	1	39	-1.0	-44.42	314.06	5.86	-38.56
C=CC(C)(O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681235	0	37	-1.0	-48.51	291.56	2.28	-46.23
C=CC(C)(O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681235	1	37	-1.0	-48.53	291.61	2.30	-46.23
CC(=O)CSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681236	0	35	-1.0	-57.16	302.24	3.76	-53.40
CC(=O)CSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681236	1	35	-1.0	-57.14	302.30	3.78	-53.36
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SCCO1	REAL250004681237	0	36	-1.0	-47.12	300.26	3.67	-43.45
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SCCO1	REAL250004681237	1	36	-1.0	-47.09	300.32	3.70	-43.39
CC1COCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681238	0	40	-1.0	-35.34	295.08	2.86	-32.48
CC1COCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681238	1	40	-1.0	-35.37	295.13	2.89	-32.48
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NS1	REAL250004681239	0	32	-1.0	-40.74	275.28	3.29	-37.45
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NS1	REAL250004681239	1	32	-1.0	-40.78	275.34	3.31	-37.47
CC(C)C1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CO1	REAL250004681240	0	39	-1.0	-46.09	314.34	4.73	-41.36
CC(C)C1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CO1	REAL250004681240	1	39	-1.0	-46.08	314.39	4.76	-41.32
CCC1=CN=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681241	0	38	-1.0	-44.22	308.31	4.02	-40.20
CCC1=CN=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681241	1	38	-1.0	-44.21	308.25	4.00	-40.21
CC(C)(C(N)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681242	0	36	-1.0	-51.49	274.22	-0.59	-52.08
CC(C)(C(N)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681242	1	36	-1.0	-51.47	274.27	-0.57	-52.04
CSC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681243	0	37	-1.0	-42.98	298.81	4.44	-38.54
CSC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681243	1	37	-1.0	-43.00	298.87	4.47	-38.53
CC(=O)C1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681244	0	35	-1.0	-35.93	297.12	3.35	-32.58
CC(=O)C1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681244	1	35	-1.0	-35.90	297.17	3.38	-32.52
O=C(CC1=NC=CC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681246	0	35	-1.0	-49.79	294.99	3.60	-46.19
O=C(CC1=NC=CC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681246	1	35	-1.0	-49.79	295.04	3.62	-46.17
CS(=O)(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681247	0	36	-1.0	-45.73	303.13	0.59	-45.14
CS(=O)(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681247	1	36	-1.0	-45.72	303.19	0.61	-45.11
CC1=CC=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681248	0	34	-1.0	-50.48	283.28	2.96	-47.52
CC1=CC=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681248	1	34	-1.0	-50.50	283.34	2.98	-47.52
CC(C)(O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681249	0	36	-1.0	-49.64	281.67	1.56	-48.08
CC(C)(O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681249	1	36	-1.0	-49.63	281.73	1.58	-48.05
O=C(CCOCC(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681250	0	36	-1.0	-46.94	303.23	2.83	-44.11
O=C(CCOCC(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681250	1	36	-1.0	-46.96	303.29	2.85	-44.11
CC1C(=O)CCC1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681251	0	41	-1.0	-47.21	321.49	4.79	-42.42
CC1C(=O)CCC1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681251	1	41	-1.0	-47.20	321.54	4.82	-42.38
O=C(CCC(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681252	0	32	-1.0	-48.02	268.81	3.49	-44.53
O=C(CCC(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681252	1	32	-1.0	-48.02	268.87	3.52	-44.50
CN1C=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681253	0	33	-1.0	-45.96	267.13	3.53	-42.43
CN1C=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681253	1	33	-1.0	-46.00	267.07	3.51	-42.49
COC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681254	0	37	-1.0	-49.05	291.41	3.91	-45.14
COC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681254	1	37	-1.0	-49.07	291.46	3.93	-45.14
O=C(C[C@@H]1CCCC[C@H]1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681255	0	43	-1.0	-47.27	324.38	2.44	-44.83
O=C(C[C@@H]1CCCC[C@H]1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681255	1	43	-1.0	-47.27	324.44	2.47	-44.80
O=C(C[C@H]1CCCC[C@@H]1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681256	0	43	-1.0	-47.40	324.38	2.44	-44.96
O=C(C[C@H]1CCCC[C@@H]1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681256	1	43	-1.0	-47.39	324.44	2.47	-44.92
CC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004681257	0	35	-1.0	-45.97	274.13	3.25	-42.72
CC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004681257	1	35	-1.0	-45.94	274.19	3.28	-42.66
CN1N=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1C#N	REAL250004681258	0	34	-1.0	-49.00	293.24	2.36	-46.64
CN1N=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1C#N	REAL250004681258	1	34	-1.0	-49.00	293.18	2.34	-46.66
COC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004681259	0	40	-1.0	-43.34	299.43	3.41	-39.93
COC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004681259	1	40	-1.0	-43.38	299.48	3.43	-39.95
CN1C=CC(C=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681260	0	38	-1.0	-49.32	312.19	5.66	-43.66
CN1C=CC(C=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681260	1	38	-1.0	-49.36	312.25	5.69	-43.67
CCC(C)C(OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681261	0	42	-1.0	-48.55	314.82	4.11	-44.44
CCC(C)C(OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681261	1	42	-1.0	-48.54	314.88	4.14	-44.40
O=C(C1=NC=C(Cl)S1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681262	0	29	-1.0	-36.88	272.61	2.15	-34.73
O=C(C1=NC=C(Cl)S1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681262	1	29	-1.0	-36.83	272.55	2.12	-34.71
O=C(C1=NC=C(F)C=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681264	0	32	-1.0	-38.44	275.34	3.69	-34.75
O=C(C1=NC=C(F)C=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681264	1	32	-1.0	-38.44	275.29	3.66	-34.78
COC1=CN=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681265	0	35	-1.0	-42.69	290.41	0.50	-42.19
COC1=CN=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681265	1	35	-1.0	-42.67	290.36	0.47	-42.20
O=C(C[C@H]1CCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681266	0	37	-1.0	-48.41	289.19	2.60	-45.81
O=C(C[C@H]1CCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681266	1	37	-1.0	-48.37	289.25	2.62	-45.75
O=C(C1=C(Cl)OC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681267	0	30	-1.0	-47.11	269.20	3.14	-43.97
O=C(C1=C(Cl)OC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681267	1	30	-1.0	-47.10	269.25	3.16	-43.94
CSC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681268	0	34	-1.0	-43.35	288.38	4.15	-39.20
CSC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681268	1	34	-1.0	-43.35	288.44	4.17	-39.18
CN1C=CC=C1C(=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681270	0	36	-1.0	-42.65	292.41	3.94	-38.71
CN1C=CC=C1C(=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681270	1	36	-1.0	-42.69	292.47	3.97	-38.72
CC(C)[C@H](O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681271	0	36	-1.0	-45.27	277.99	1.62	-43.65
CC(C)[C@H](O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681271	1	36	-1.0	-45.26	278.05	1.64	-43.62
CCC(C)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681272	0	41	-1.0	-46.15	313.48	5.19	-40.96
CCC(C)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681272	1	41	-1.0	-46.18	313.54	5.21	-40.97
O=C(C1=C2CCCC2=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681273	0	37	-1.0	-46.34	296.65	4.60	-41.74
O=C(C1=C2CCCC2=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681273	1	37	-1.0	-46.31	296.71	4.63	-41.68
CCOC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004681274	0	43	-1.0	-43.25	321.73	4.19	-39.06
CCOC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004681274	1	43	-1.0	-43.24	321.79	4.21	-39.03
O=C(C(O)C1=CC=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681275	0	36	-1.0	-49.06	291.77	1.34	-47.72
O=C(C(O)C1=CC=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681275	1	36	-1.0	-49.05	291.71	1.31	-47.74
CC1=NOC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681276	0	35	-1.0	-52.04	291.63	3.63	-48.41
CC1=NOC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681276	1	35	-1.0	-52.03	291.69	3.66	-48.37
O=C(C(O)C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681277	0	34	-1.0	-45.57	270.35	1.52	-44.05
O=C(C(O)C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681277	1	34	-1.0	-45.53	270.40	1.54	-43.99
CCC1OCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681278	0	40	-1.0	-49.85	301.97	2.84	-47.01
CCC1OCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681278	1	40	-1.0	-49.90	302.02	2.86	-47.04
COC(=O)COCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681279	0	36	-1.0	-59.17	303.77	3.31	-55.86
COC(=O)COCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681279	1	36	-1.0	-59.20	303.83	3.33	-55.87
CC(C)(C)CCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681280	0	47	-1.0	-46.31	354.39	6.47	-39.84
CC(C)(C)CCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681280	1	47	-1.0	-46.27	354.44	6.50	-39.77
CC(C)[C@@H](O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681281	0	36	-1.0	-44.95	272.56	1.31	-43.64
CC(C)[C@@H](O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681281	1	36	-1.0	-44.99	272.62	1.33	-43.66
O=C(C1=C(F)C=CN=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681282	0	32	-1.0	-49.02	281.84	2.85	-46.17
O=C(C1=C(F)C=CN=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681282	1	32	-1.0	-49.01	281.78	2.82	-46.19
O=C(C1=NN2C=CC=NC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681283	0	35	-1.0	-51.61	293.32	3.83	-47.78
O=C(C1=NN2C=CC=NC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681283	1	35	-1.0	-51.55	293.26	3.80	-47.75
CC(O)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681284	0	37	-1.0	-37.21	284.68	1.61	-35.60
CC(O)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681284	1	37	-1.0	-37.20	284.73	1.64	-35.56
O=C(C1CCC2=CC=CN=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681285	0	39	-1.0	-45.22	305.33	5.06	-40.16
O=C(C1CCC2=CC=CN=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681285	1	39	-1.0	-45.19	305.39	5.08	-40.11
CC(C)(C)OCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681286	0	45	-1.0	-49.09	345.99	4.39	-44.70
CC(C)(C)OCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681286	1	45	-1.0	-49.09	346.04	4.42	-44.67
CC1(C)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681287	0	39	-1.0	-46.05	300.79	4.78	-41.27
CC1(C)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681287	1	39	-1.0	-46.06	300.84	4.80	-41.26
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CS1	REAL250004681288	0	33	-1.0	-37.45	281.28	4.16	-33.29
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CS1	REAL250004681288	1	33	-1.0	-37.46	281.33	4.18	-33.28
O=C(C1=CC([N+](=O)[O-])=NN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681289	0	32	-1.0	-43.04	279.26	2.95	-40.09
O=C(C1=CC([N+](=O)[O-])=NN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681289	1	32	-1.0	-43.05	279.31	2.97	-40.08
CC1=COC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1C	REAL250004681290	0	36	-1.0	-44.86	290.69	4.05	-40.81
CC1=COC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1C	REAL250004681290	1	36	-1.0	-44.86	290.75	4.07	-40.79
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CN1	REAL250004681291	0	37	-1.0	-48.60	296.33	3.72	-44.88
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CN1	REAL250004681291	1	37	-1.0	-48.63	296.38	3.74	-44.89
CC(C)C1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CN1	REAL250004681292	0	40	-1.0	-49.08	318.15	4.30	-44.78
CC(C)C1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CN1	REAL250004681292	1	40	-1.0	-49.04	318.20	4.33	-44.71
CCC(C)(C#N)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681293	0	36	-1.0	-42.89	282.64	3.15	-39.74
CCC(C)(C#N)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681293	1	36	-1.0	-42.86	282.70	3.18	-39.68
O=C(COC(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681294	0	30	-1.0	-47.25	259.01	2.21	-45.04
O=C(COC(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681294	1	30	-1.0	-47.23	259.07	2.24	-44.99
CC1=NC=CC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681295	0	38	-1.0	-49.89	306.87	4.17	-45.72
CC1=NC=CC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681295	1	38	-1.0	-49.92	306.93	4.19	-45.73
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681296	0	40	-1.0	-46.97	322.03	6.76	-40.21
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681296	1	40	-1.0	-46.94	322.09	6.78	-40.16
O=C(C1=C(Cl)C=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681297	0	30	-1.0	-37.35	275.46	3.96	-33.39
O=C(C1=C(Cl)C=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681297	1	30	-1.0	-37.39	275.52	3.98	-33.41
COCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681298	0	40	-1.0	-49.90	306.98	2.92	-46.98
COCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681298	1	40	-1.0	-49.91	307.04	2.95	-46.96
CN1N=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681299	0	32	-1.0	-39.45	267.82	1.21	-38.24
CN1N=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681299	1	32	-1.0	-39.45	267.76	1.19	-38.26
O=C(C1=CN2C=NC=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681300	0	36	-1.0	-40.47	301.60	6.01	-34.46
O=C(C1=CN2C=NC=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681300	1	36	-1.0	-40.46	301.66	6.03	-34.43
O=C(C1COC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681301	0	32	-1.0	-54.31	266.18	-1.06	-55.37
O=C(C1COC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681301	1	32	-1.0	-54.35	266.23	-1.03	-55.38
CC1=COC(C)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681302	0	36	-1.0	-45.93	299.10	4.14	-41.79
CC1=COC(C)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681302	1	36	-1.0	-45.90	299.15	4.16	-41.74
COC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004681303	0	41	-1.0	-44.00	306.97	1.55	-42.45
COC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004681303	1	41	-1.0	-44.00	307.02	1.57	-42.43
CC(C)C1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)OC=C1	REAL250004681304	0	39	-1.0	-45.75	310.30	4.78	-40.97
CC(C)C1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004681304	1	39	-1.0	-45.74	310.36	4.81	-40.93
O=C(C1=CC=NC2=NNN=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681305	0	34	-1.0	-53.78	286.31	1.09	-52.69
O=C(C1=CC=NC2=NNN=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681305	1	34	-1.0	-53.81	286.37	1.12	-52.69
CC1=NC=CN1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681306	0	36	-1.0	-52.72	296.22	4.27	-48.45
CC1=NC=CN1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681306	1	36	-1.0	-52.75	296.27	4.29	-48.46
CN1N=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004681307	0	33	-1.0	-39.27	288.86	3.21	-36.06
CN1N=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1Cl	REAL250004681307	1	33	-1.0	-39.19	288.80	3.18	-36.01
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN=C1F	REAL250004681308	0	35	-1.0	-36.35	291.58	3.25	-33.10
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN=C1F	REAL250004681308	1	35	-1.0	-36.37	291.52	3.22	-33.15
C=CC(C)(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681309	0	34	-1.0	-37.44	269.12	0.65	-36.79
C=CC(C)(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681309	1	34	-1.0	-37.42	269.18	0.68	-36.74
CN(C)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681310	1	38	-1.0	-45.47	291.14	1.36	-44.11
CN(C)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681310	1	38	-1.0	-45.46	291.19	1.38	-44.08
CN1C=C(C=O)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681312	0	36	-1.0	-47.80	296.00	3.59	-44.21
CN1C=C(C=O)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681312	1	36	-1.0	-47.82	296.05	3.62	-44.20
CN1C(C=O)=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681313	0	36	-1.0	-45.82	296.14	3.39	-42.43
CN1C(C=O)=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681313	1	36	-1.0	-45.83	296.20	3.41	-42.42
O=CN1CCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681314	0	37	-1.0	-56.40	295.44	2.52	-53.88
O=CN1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681314	1	37	-1.0	-56.38	295.49	2.55	-53.83
O=C(CCC1=NNN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681315	0	35	-1.0	-46.20	289.90	1.32	-44.88
O=C(CCC1=NNN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681315	1	35	-1.0	-46.17	289.95	1.34	-44.83
CC1=CNN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681316	0	33	-1.0	-48.07	268.57	2.16	-45.91
CC1=CNN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681316	1	33	-1.0	-48.08	268.62	2.19	-45.89
O=C(CCC1(O)CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681317	0	40	-1.0	-47.79	312.13	2.12	-45.67
O=C(CCC1(O)CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681317	1	40	-1.0	-47.75	312.18	2.14	-45.61
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC=CCC1	REAL250004681318	0	40	-1.0	-47.01	293.90	4.70	-42.31
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC=CCC1	REAL250004681318	1	40	-1.0	-47.02	293.96	4.72	-42.30
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004681319	0	33	-1.0	-45.36	280.10	4.14	-41.22
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004681319	1	33	-1.0	-45.34	280.15	4.17	-41.17
O=C(CC1(O)CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681320	0	37	-1.0	-45.80	289.53	2.56	-43.24
O=C(CC1(O)CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681320	1	37	-1.0	-45.82	289.58	2.58	-43.24
CN1N=CC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681321	0	38	-1.0	-47.40	312.92	2.41	-44.99
CN1N=CC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681321	1	38	-1.0	-47.36	312.98	2.43	-44.93
O=C(CC1CCC2CC21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681322	0	40	-1.0	-45.58	306.18	5.80	-39.78
O=C(CC1CCC2CC21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681322	1	40	-1.0	-45.58	306.24	5.82	-39.76
CC1=NN=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004681323	0	34	-1.0	-52.34	295.86	2.21	-50.13
CC1=NN=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004681323	1	34	-1.0	-52.35	295.91	2.24	-50.11
O=C(CCC1=CN=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681324	0	37	-1.0	-46.76	305.79	4.29	-42.47
O=C(CCC1=CN=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681324	1	37	-1.0	-46.71	305.74	4.27	-42.44
O=C(C1CC1(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681325	0	30	-1.0	-45.89	257.46	3.34	-42.55
O=C(C1CC1(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681325	1	30	-1.0	-45.91	257.51	3.37	-42.54
O=C(CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681326	0	41	-1.0	-56.22	332.00	5.53	-50.69
O=C(CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681326	1	41	-1.0	-56.18	332.06	5.56	-50.62
CC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004681327	0	42	-1.0	-47.33	303.80	4.87	-42.46
CC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004681327	1	42	-1.0	-47.34	303.86	4.89	-42.45
CCCCCC(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681328	0	42	-1.0	-45.32	326.27	3.22	-42.10
CCCCCC(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681328	1	42	-1.0	-45.44	326.33	3.25	-42.19
O=C(C1=CNC2=NC=CC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681329	0	36	-1.0	-44.06	300.70	3.95	-40.11
O=C(C1=CNC2=NC=CC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681329	1	36	-1.0	-44.07	300.76	3.97	-40.10
O=C(C1=CN=C2NC=CC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681329	1	36	-1.0	-47.73	295.91	3.61	-44.12
O=C(C1=CN=C2NC=CC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681329	1	36	-1.0	-47.74	295.97	3.63	-44.11
O=C(CSC(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681330	0	30	-1.0	-45.98	270.91	3.35	-42.63
O=C(CSC(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681330	1	30	-1.0	-45.98	270.96	3.37	-42.61
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)=C1CCC1	REAL250004681331	0	37	-1.0	-46.53	298.71	5.04	-41.49
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)=C1CCC1	REAL250004681331	1	37	-1.0	-46.50	298.76	5.07	-41.43
CCC(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681332	0	38	-1.0	-41.23	307.82	4.21	-37.02
CCC(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681332	1	38	-1.0	-41.21	307.88	4.24	-36.97
O=C(C1CC1)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681333	0	39	-1.0	-41.67	318.38	5.07	-36.60
O=C(C1CC1)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681333	1	39	-1.0	-41.65	318.43	5.10	-36.55
O=C(C#CC1=CC=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681334	0	32	-1.0	-44.10	292.20	5.18	-38.92
O=C(C#CC1=CC=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681334	1	32	-1.0	-44.11	292.26	5.21	-38.90
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681335	0	42	-1.0	-46.18	327.98	5.96	-40.22
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681335	1	42	-1.0	-46.20	328.03	5.99	-40.21
O=C(CCC1CCC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681336	0	40	-1.0	-52.82	318.41	1.94	-50.88
O=C(CCC1CCC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681336	1	40	-1.0	-52.70	318.47	1.96	-50.74
O=C(C1CCCCC1(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681337	0	39	-1.0	-38.49	304.43	4.97	-33.52
O=C(C1CCCCC1(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681337	1	39	-1.0	-38.53	304.48	4.99	-33.54
CC1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1C	REAL250004681338	0	45	-1.0	-46.71	323.95	5.69	-41.02
CC1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1C	REAL250004681338	1	45	-1.0	-46.75	324.01	5.72	-41.03
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681339	0	38	-1.0	-45.80	299.80	2.90	-42.90
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681339	1	38	-1.0	-45.81	299.86	2.93	-42.88
CC(C)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681340	0	41	-1.0	-46.26	316.72	5.29	-40.97
CC(C)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681340	1	41	-1.0	-46.24	316.78	5.31	-40.93
CCCC1CCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681341	0	45	-1.0	-47.04	333.37	6.67	-40.37
CCCC1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681341	1	45	-1.0	-47.07	333.42	6.69	-40.38
CN1N=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004681342	0	33	-1.0	-45.50	290.16	2.61	-42.89
CN1N=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004681342	1	33	-1.0	-45.49	290.10	2.59	-42.90
CCOC1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681343	0	36	-1.0	-38.96	300.63	0.92	-38.04
CCOC1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681343	1	36	-1.0	-38.94	300.58	0.89	-38.05
CC(C)(CCC(=O)N1CCCC(C2=N[N-]N=N2)C1)[N+](=O)[O-]	REAL250004681344	0	40	-1.0	-53.65	317.73	4.51	-49.14
CC(C)(CCC(=O)N1CCCC(C2=NN=N[N-]2)C1)[N+](=O)[O-]	REAL250004681344	1	40	-1.0	-53.61	317.78	4.53	-49.08
CC1=CN=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681345	0	35	-1.0	-44.34	284.09	3.29	-41.05
CC1=CN=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681345	1	35	-1.0	-44.33	284.04	3.27	-41.06
O=C(CC1CC(=O)NC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681346	0	36	-1.0	-57.40	295.23	1.51	-55.89
O=C(CC1CC(=O)NC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681346	1	36	-1.0	-57.39	295.28	1.54	-55.85
NC(=O)C1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004681347	0	35	-1.0	-48.15	291.55	-0.51	-48.66
NC(=O)C1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004681347	1	35	-1.0	-48.16	291.61	-0.49	-48.65
O=C(C1=C2C=CNC2=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681348	0	36	-1.0	-46.27	293.55	3.54	-42.73
O=C(C1=C2C=CNC2=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681348	1	36	-1.0	-46.32	293.60	3.57	-42.75
N#CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CS1	REAL250004681349	0	31	-1.0	-36.51	280.22	3.94	-32.57
N#CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CS1	REAL250004681349	1	31	-1.0	-36.51	280.28	3.96	-32.55
O=C(C1=NSC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681350	0	29	-1.0	-40.67	253.59	2.48	-38.19
O=C(C1=NSC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681350	1	29	-1.0	-40.69	253.53	2.46	-38.23
CCC1CCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681351	0	42	-1.0	-46.86	309.67	5.64	-41.22
CCC1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681351	1	42	-1.0	-46.84	309.73	5.67	-41.17
C#CCOC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681352	0	35	-1.0	-39.26	291.27	3.80	-35.46
C#CCOC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681352	1	35	-1.0	-39.26	291.33	3.83	-35.43
O=C(C=CC1CCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681353	0	38	-1.0	-37.68	303.27	3.11	-34.57
O=C(C=CC1CCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681353	1	38	-1.0	-37.73	303.33	3.13	-34.60
O=C(C1=NN2CCCC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681354	0	37	-1.0	-45.60	296.64	3.67	-41.93
O=C(C1=NN2CCCC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681354	1	37	-1.0	-45.61	296.70	3.70	-41.91
CC1CCCC1(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681355	0	42	-1.0	-45.36	300.76	4.88	-40.48
CC1CCCC1(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681355	1	42	-1.0	-45.37	300.82	4.90	-40.47
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C(C#N)N1	REAL250004681356	0	35	-1.0	-40.68	297.08	3.23	-37.45
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C(C#N)N1	REAL250004681356	1	35	-1.0	-40.72	297.13	3.25	-37.47
O=C(C1=C2CCCN2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681357	0	37	-1.0	-44.05	297.88	3.03	-41.02
O=C(C1=C2CCCN2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681357	1	37	-1.0	-44.09	297.94	3.05	-41.04
O=C(C=CC1=CNN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681358	0	34	-1.0	-42.64	284.24	2.47	-40.17
O=C(C=CC1=CNN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681358	1	34	-1.0	-42.60	284.29	2.49	-40.11
O=C(C1=CC(=O)NN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681359	0	32	-1.0	-39.70	274.33	0.16	-39.54
O=C(C1=CC(=O)NN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681359	1	32	-1.0	-39.68	274.38	0.19	-39.49
CC1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681360	0	34	-1.0	-54.21	276.79	2.98	-51.23
CC1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681360	1	34	-1.0	-54.25	276.84	3.01	-51.24
O=C([C@@H]1CNC(=O)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681361	0	32	-1.0	-57.85	264.58	-0.64	-58.49
O=C([C@@H]1CNC(=O)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681361	1	32	-1.0	-57.83	264.64	-0.62	-58.45
C[Si](C)(C)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681362	0	44	-1.0	-47.63	349.65	7.86	-39.77
C[Si](C)(C)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681362	1	44	-1.0	-47.59	349.71	7.89	-39.70
CC1=NN=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004681363	0	31	-1.0	-42.92	272.10	1.77	-41.15
CC1=NN=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004681363	1	31	-1.0	-42.90	272.16	1.80	-41.10
CC(F)(F)C(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681364	0	38	-1.0	-53.38	287.25	3.73	-49.65
CC(F)(F)C(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681364	1	38	-1.0	-53.32	287.31	3.75	-49.57
O=C(CSC1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681365	0	34	-1.0	-47.74	289.81	4.67	-43.07
O=C(CSC1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681365	1	34	-1.0	-47.75	289.86	4.69	-43.06
CC1=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004681366	0	39	-1.0	-51.86	314.95	3.63	-48.23
CC1=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004681366	1	39	-1.0	-51.87	315.00	3.66	-48.21
CC1=CC(C#N)=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681367	0	36	-1.0	-45.69	310.34	3.66	-42.03
CC1=CC(C#N)=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681367	1	36	-1.0	-45.70	310.28	3.63	-42.07
O=C([C@H]1C[C@@H]1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681368	0	37	-1.0	-46.42	298.34	5.45	-40.97
O=C([C@H]1C[C@@H]1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681368	1	37	-1.0	-46.43	298.39	5.47	-40.96
CC1=NN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004681369	0	36	-1.0	-55.75	296.86	3.42	-52.33
CC1=NN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004681369	1	36	-1.0	-55.75	296.91	3.44	-52.31
COC1CCCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681370	0	43	-1.0	-36.49	327.03	3.81	-32.68
COC1CCCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681370	1	43	-1.0	-36.46	327.08	3.84	-32.62
CNC(=O)NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681371	0	38	-1.0	-57.54	310.35	-0.57	-58.11
CNC(=O)NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681371	1	38	-1.0	-57.51	310.40	-0.54	-58.05
CCN1N=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681372	0	35	-1.0	-44.12	289.57	2.04	-42.08
CCN1N=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681372	1	35	-1.0	-44.09	289.52	2.02	-42.07
CCOC1=NNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681373	0	37	-1.0	-37.46	304.18	0.04	-37.42
CCOC1=NNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681373	1	37	-1.0	-37.44	304.24	0.06	-37.38
O=C(C1CC2=CC=CC=C2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681374	0	40	-1.0	-46.18	313.39	6.32	-39.86
O=C(C1CC2=CC=CC=C2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681374	1	40	-1.0	-46.18	313.44	6.34	-39.84
O=C(C1=NC=CN2C=CN=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681375	0	35	-1.0	-48.09	294.56	3.81	-44.28
O=C(C1=NC=CN2C=CN=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681375	1	35	-1.0	-48.09	294.51	3.78	-44.31
CCCC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004681376	0	38	-1.0	-42.91	310.64	4.67	-38.24
CCCC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004681376	1	38	-1.0	-42.91	310.70	4.70	-38.21
N#CC1=CSC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681377	0	31	-1.0	-56.45	280.90	3.82	-52.63
N#CC1=CSC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681377	1	31	-1.0	-56.46	280.96	3.85	-52.61
O=C(CC1=NC=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681378	0	33	-1.0	-55.88	273.26	2.18	-53.70
O=C(CC1=NC=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681378	1	33	-1.0	-55.84	273.32	2.20	-53.64
O=C(CCC1=NOC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681379	0	35	-1.0	-47.01	291.04	3.53	-43.48
O=C(CCC1=NOC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681379	1	35	-1.0	-46.97	291.09	3.55	-43.42
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)(F)F	REAL250004681380	0	35	-1.0	-52.28	282.03	3.75	-48.53
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)(F)F	REAL250004681380	1	35	-1.0	-52.30	282.08	3.78	-48.52
CC(O)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004681381	0	40	-1.0	-37.04	300.72	2.19	-34.85
CC(O)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004681381	1	40	-1.0	-37.03	300.78	2.22	-34.81
CCN1N=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681382	0	35	-1.0	-42.39	284.89	1.60	-40.79
CCN1N=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681382	1	35	-1.0	-42.33	284.83	1.58	-40.75
CC1=NC(C)=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004681383	0	36	-1.0	-46.49	291.00	2.89	-43.60
CC1=NC(C)=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004681383	1	36	-1.0	-46.48	291.05	2.92	-43.56
CCN1N=C(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681384	0	38	-1.0	-39.49	308.13	2.58	-36.91
CCN1N=C(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681384	1	38	-1.0	-39.55	308.18	2.60	-36.95
O=CC1=CNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681385	0	33	-1.0	-47.35	278.31	2.50	-44.85
O=CC1=CNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681385	1	33	-1.0	-47.33	278.37	2.52	-44.81
O=C(CC1=CN=CC(O)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681386	0	36	-1.0	-51.65	300.58	0.81	-50.84
O=C(CC1=CN=CC(O)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681386	1	36	-1.0	-51.65	300.64	0.84	-50.81
COC1=CN=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004681387	0	35	-1.0	-41.79	291.54	1.68	-40.11
COC1=CN=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004681387	1	35	-1.0	-41.79	291.49	1.65	-40.14
O=C(C1CC2CCC1CC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681388	0	43	-1.0	-46.33	307.65	5.57	-40.76
O=C(C1CC2CCC1CC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681388	1	43	-1.0	-46.40	307.71	5.60	-40.80
COCN1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681389	0	37	-1.0	-40.33	305.02	1.49	-38.84
COCN1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681389	1	37	-1.0	-40.35	304.96	1.46	-38.89
C=CCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681390	0	39	-1.0	-46.01	293.67	4.22	-41.79
C=CCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681390	1	39	-1.0	-46.04	293.73	4.25	-41.79
N#CC1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681391	0	34	-1.0	-58.75	282.64	4.09	-54.66
N#CC1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681391	1	34	-1.0	-58.73	282.70	4.12	-54.61
CC1=CSC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681392	0	33	-1.0	-37.55	281.80	4.09	-33.46
CC1=CSC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681392	1	33	-1.0	-37.51	281.85	4.11	-33.40
CCCC(OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681393	0	39	-1.0	-47.46	305.52	3.89	-43.57
CCCC(OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681393	1	39	-1.0	-47.47	305.58	3.91	-43.56
O=C(C1=NC=CC=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681394	0	32	-1.0	-41.07	279.90	3.84	-37.23
O=C(C1=NC=CC=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681394	1	32	-1.0	-41.10	279.85	3.81	-37.29
O=C(C1=C(C2CC2)OC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681395	0	36	-1.0	-41.93	295.84	2.72	-39.21
O=C(C1=C(C2CC2)OC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681395	1	36	-1.0	-41.95	295.78	2.70	-39.25
O=C(C1=C(F)C=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681396	0	30	-1.0	-38.85	266.42	3.53	-35.32
O=C(C1=C(F)C=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681396	1	30	-1.0	-38.84	266.48	3.55	-35.29
COCC(C)C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681397	0	42	-1.0	-36.57	322.23	3.19	-33.38
COCC(C)C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681397	1	42	-1.0	-36.59	322.28	3.22	-33.37
CCC[C@@H]1C[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681398	0	39	-1.0	-46.24	308.77	5.42	-40.82
CCC[C@@H]1C[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681398	1	39	-1.0	-46.18	308.82	5.45	-40.73
CN1C=CC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681399	0	39	-1.0	-48.44	318.89	3.94	-44.50
CN1C=CC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681399	1	39	-1.0	-48.42	318.94	3.96	-44.46
COC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681400	0	40	-1.0	-37.51	292.55	3.28	-34.23
COC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681400	1	40	-1.0	-37.50	292.61	3.31	-34.19
COC1CCCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681401	0	43	-1.0	-47.06	327.56	3.99	-43.07
COC1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681401	1	43	-1.0	-47.04	327.62	4.02	-43.02
CC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004681402	0	35	-1.0	-41.38	285.84	1.82	-39.56
CC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004681402	1	35	-1.0	-41.36	285.90	1.85	-39.51
CCC(O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681403	0	36	-1.0	-50.31	286.86	1.60	-48.71
CCC(O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681403	1	36	-1.0	-50.34	286.91	1.63	-48.71
CC(C)N1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681404	0	38	-1.0	-46.09	308.22	2.71	-43.38
CC(C)N1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681404	1	38	-1.0	-46.11	308.16	2.69	-43.42
O=C(CCCC1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681405	0	39	-1.0	-46.58	309.26	5.57	-41.01
O=C(CCCC1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681405	1	39	-1.0	-46.56	309.32	5.59	-40.97
O=C(CCC1=NC=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681406	0	37	-1.0	-48.85	306.04	3.44	-45.41
O=C(CCC1=NC=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681406	1	37	-1.0	-48.85	306.09	3.46	-45.39
O=C(C1=CC2=CN=CC=C2O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681407	0	35	-1.0	-39.88	293.13	3.32	-36.56
O=C(C1=CC2=CN=CC=C2O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681407	1	35	-1.0	-39.92	293.07	3.30	-36.62
O=C(CCC1=CN=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681408	0	35	-1.0	-46.22	300.92	3.51	-42.71
O=C(CCC1=CN=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681408	1	35	-1.0	-46.22	300.86	3.49	-42.73
CC(C)(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681409	0	42	-1.0	-44.52	311.56	5.60	-38.92
CC(C)(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681409	1	42	-1.0	-44.56	311.61	5.62	-38.94
CCC1=NC(C)=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681410	0	38	-1.0	-38.00	307.48	1.52	-36.48
CCC1=NC(C)=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681410	1	38	-1.0	-37.99	307.54	1.54	-36.45
CN1N=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681411	0	31	-1.0	-45.11	262.62	0.71	-44.40
CN1N=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681411	1	31	-1.0	-45.11	262.56	0.69	-44.42
O=C(C1=NOC(CO)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681412	0	33	-1.0	-45.63	279.07	-0.23	-45.86
O=C(C1=NOC(CO)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681412	1	33	-1.0	-45.69	279.13	-0.21	-45.90
O=C(CC1=CC=NC(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681413	0	35	-1.0	-50.88	296.01	3.63	-47.25
O=C(CC1=CC=NC(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681413	1	35	-1.0	-50.89	296.07	3.65	-47.24
CC1=CC=C(O)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681414	0	37	-1.0	-46.46	299.03	2.21	-44.25
CC1=CC=C(O)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681414	1	37	-1.0	-46.42	299.09	2.24	-44.18
COCC1=NOC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681415	0	36	-1.0	-47.45	301.81	1.73	-45.72
COCC1=NOC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681415	1	36	-1.0	-47.42	301.86	1.75	-45.67
COC(=O)CC(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681416	0	41	-1.0	-54.31	324.27	4.51	-49.80
COC(=O)CC(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681416	1	41	-1.0	-54.29	324.33	4.53	-49.76
O=C(C1=C(C2CC2)N=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681417	0	36	-1.0	-39.09	295.74	1.77	-37.32
O=C(C1=C(C2CC2)N=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681417	1	36	-1.0	-39.13	295.80	1.79	-37.34
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(F)CCCCC1	REAL250004681418	0	39	-1.0	-42.57	295.08	4.67	-37.90
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(F)CCCCC1	REAL250004681418	1	39	-1.0	-42.52	295.14	4.70	-37.82
N#CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681419	0	33	-1.0	-46.71	285.87	3.79	-42.92
N#CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681419	1	33	-1.0	-46.72	285.81	3.77	-42.95
CC(=O)C1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004681420	0	36	-1.0	-46.54	298.36	3.09	-43.45
CC(=O)C1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004681420	1	36	-1.0	-46.51	298.42	3.12	-43.39
O=C(CC1CCCC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681421	0	40	-1.0	-54.89	312.49	2.12	-52.77
O=C(CC1CCCC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681421	1	40	-1.0	-54.97	312.55	2.14	-52.83
O=C(C1CCCSC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681422	0	37	-1.0	-43.79	295.73	4.58	-39.21
O=C(C1CCCSC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681422	1	37	-1.0	-43.81	295.79	4.60	-39.21
O=C(C1=NN2CCOC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681423	0	35	-1.0	-43.24	287.65	0.81	-42.43
O=C(C1=NN2CCOC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681423	1	35	-1.0	-43.19	287.59	0.78	-42.41
C#CC1=CC=CC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681424	0	38	-1.0	-48.88	319.83	6.51	-42.37
C#CC1=CC=CC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681424	1	38	-1.0	-48.88	319.88	6.53	-42.35
O=C(C1=CC2=NON=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681425	0	34	-1.0	-38.58	285.66	3.28	-35.30
O=C(C1=CC2=NON=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681425	1	34	-1.0	-38.55	285.60	3.25	-35.30
O=C([C@@H]1CC(=O)NC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681426	0	35	-1.0	-58.51	287.70	-1.96	-60.47
O=C([C@@H]1CC(=O)NC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681426	1	35	-1.0	-58.52	287.76	-1.94	-60.46
C=CC(=O)N(CC)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681427	0	40	-1.0	-53.36	320.47	3.88	-49.48
C=CC(=O)N(CC)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681427	1	40	-1.0	-53.34	320.53	3.91	-49.43
CN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681428	0	32	-1.0	-46.77	268.28	1.36	-45.41
CN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681428	1	32	-1.0	-46.77	268.22	1.33	-45.44
NC(=O)C1CCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681429	0	37	-1.0	-56.36	295.28	0.18	-56.18
NC(=O)C1CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681429	1	37	-1.0	-56.33	295.34	0.21	-56.12
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(CO)=NO1	REAL250004681430	0	36	-1.0	-46.35	305.44	0.23	-46.12
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(CO)=NO1	REAL250004681430	1	36	-1.0	-46.41	305.50	0.26	-46.15
CC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681431	0	39	-1.0	-35.76	287.53	4.34	-31.42
CC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681431	1	39	-1.0	-35.76	287.58	4.37	-31.39
CC1=NSC(C)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681432	0	35	-1.0	-42.66	300.61	3.54	-39.12
CC1=NSC(C)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681432	1	35	-1.0	-42.64	300.66	3.56	-39.08
O=C(C1=CN(CCF)N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681433	0	36	-1.0	-48.89	300.36	3.18	-45.71
O=C(C1=CN(CCF)N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681433	1	36	-1.0	-48.92	300.30	3.15	-45.77
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(F)CCOC1	REAL250004681434	0	34	-1.0	-43.92	270.18	1.62	-42.30
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(F)CCOC1	REAL250004681434	1	34	-1.0	-43.92	270.24	1.65	-42.27
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(CCF)CC1	REAL250004681435	0	36	-1.0	-46.27	291.32	4.37	-41.90
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(CCF)CC1	REAL250004681435	1	36	-1.0	-46.26	291.38	4.39	-41.87
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CN1C	REAL250004681436	0	40	-1.0	-48.78	317.70	5.32	-43.46
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CN1C	REAL250004681436	1	40	-1.0	-48.77	317.76	5.34	-43.43
O=C(CN1C=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681437	0	33	-1.0	-52.75	275.52	4.46	-48.29
O=C(CN1C=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681437	1	33	-1.0	-52.74	275.57	4.49	-48.25
N#CC1=CC=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681438	0	33	-1.0	-40.97	285.02	2.89	-38.08
N#CC1=CC=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681438	1	33	-1.0	-40.97	284.96	2.86	-38.11
O=C(CN1C=C(Cl)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681439	0	33	-1.0	-53.66	292.02	3.37	-50.29
O=C(CN1C=C(Cl)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681439	1	33	-1.0	-53.63	291.96	3.34	-50.29
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C(F)F)CCCC1	REAL250004681440	0	39	-1.0	-45.49	296.51	4.46	-41.03
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C(F)F)CCCC1	REAL250004681440	1	39	-1.0	-45.51	296.57	4.49	-41.02
CC1=NN=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681441	0	34	-1.0	-54.64	286.78	-1.63	-56.27
CC1=NN=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681441	1	34	-1.0	-54.61	286.83	-1.61	-56.22
CC1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004681442	0	42	-1.0	-45.38	312.46	5.58	-39.80
CC1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004681442	1	42	-1.0	-45.39	312.51	5.60	-39.79
N#CCCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681443	0	39	-1.0	-54.16	320.01	5.30	-48.86
N#CCCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681443	1	39	-1.0	-54.14	320.06	5.33	-48.81
C[C@H](CC1=CC=CC=C1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681444	0	42	-1.0	-45.34	331.75	6.60	-38.74
C[C@H](CC1=CC=CC=C1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681444	1	42	-1.0	-45.35	331.81	6.62	-38.73
CCOC1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681445	0	40	-1.0	-44.59	316.18	3.66	-40.93
CCOC1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681445	1	40	-1.0	-44.61	316.24	3.69	-40.92
O=C([C@@H]1C[C@H]1C1=CC=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681446	0	39	-1.0	-46.89	317.03	5.00	-41.89
O=C([C@@H]1C[C@H]1C1=CC=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681446	1	39	-1.0	-46.90	316.97	4.97	-41.93
O=C(C1CC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681447	0	31	-1.0	-52.36	259.04	-0.94	-53.30
O=C(C1CC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681447	1	31	-1.0	-52.38	259.10	-0.92	-53.30
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)NC(=O)N1	REAL250004681448	0	34	-1.0	-44.17	278.30	0.41	-43.76
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)NC(=O)N1	REAL250004681448	1	34	-1.0	-44.16	278.36	0.44	-43.72
CC1=NN=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004681449	0	35	-1.0	-60.49	289.87	2.70	-57.79
CC1=NN=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004681449	1	35	-1.0	-60.52	289.93	2.73	-57.79
O=C(C1CCNC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681450	0	34	-1.0	-43.20	274.74	-0.02	-43.22
O=C(C1CCNC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681450	1	34	-1.0	-43.19	274.79	0.01	-43.18
O=C(C1=CC(C(F)F)=NN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681451	0	33	-1.0	-44.32	283.40	2.11	-42.21
O=C(C1=CC(C(F)F)=NN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681451	1	33	-1.0	-44.30	283.46	2.14	-42.16
O=C(C=CC1=NC=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681453	0	34	-1.0	-44.16	285.91	2.86	-41.30
O=C(C=CC1=NC=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681453	1	34	-1.0	-44.14	285.97	2.89	-41.25
CC(CC1=CNC=N1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681454	0	39	-1.0	-42.92	312.49	4.13	-38.79
CC(CC1=CNC=N1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681454	1	39	-1.0	-42.90	312.55	4.16	-38.74
CC(CC1=CN=CN1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681454	1	39	-1.0	-47.11	312.89	4.17	-42.94
O=C(CC1CCC(=O)NC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681455	0	40	-1.0	-51.94	311.58	1.73	-50.21
O=C(CC1CCC(=O)NC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681455	1	40	-1.0	-51.94	311.64	1.75	-50.19
O=C(C1=CN=CN=C1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681456	0	38	-1.0	-43.09	308.97	4.71	-38.38
O=C(C1=CN=CN=C1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681456	1	38	-1.0	-43.16	309.02	4.73	-38.43
O=C(COCC1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681457	0	43	-1.0	-49.53	335.08	5.54	-43.99
O=C(COCC1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681457	1	43	-1.0	-49.54	335.14	5.56	-43.98
O=C(CC1CC2CCC1O2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681458	0	41	-1.0	-45.79	312.82	3.67	-42.12
O=C(CC1CC2CCC1O2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681458	1	41	-1.0	-45.82	312.88	3.70	-42.12
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2CCC2)CCC1	REAL250004681459	0	43	-1.0	-47.97	307.15	5.78	-42.19
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2CCC2)CCC1	REAL250004681459	1	43	-1.0	-48.01	307.20	5.80	-42.21
CC1(C)CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681460	0	43	-1.0	-45.25	326.13	5.72	-39.53
CC1(C)CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681460	1	43	-1.0	-45.24	326.19	5.74	-39.50
CC1CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681461	0	40	-1.0	-45.14	310.94	5.39	-39.75
CC1CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681461	1	40	-1.0	-45.14	310.99	5.41	-39.73
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681462	0	38	-1.0	-50.78	290.22	2.77	-48.01
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681462	1	38	-1.0	-50.78	290.28	2.79	-47.99
CC(C)CCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681463	0	44	-1.0	-46.34	338.22	6.07	-40.27
CC(C)CCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681463	1	44	-1.0	-46.32	338.27	6.09	-40.23
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCCO1	REAL250004681464	0	40	-1.0	-43.34	295.31	3.37	-39.97
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCCO1	REAL250004681464	1	40	-1.0	-43.35	295.37	3.39	-39.96
COCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004681465	0	43	-1.0	-49.93	320.71	3.48	-46.45
COCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004681465	1	43	-1.0	-49.91	320.77	3.50	-46.41
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681466	0	39	-1.0	-57.85	296.65	5.62	-52.23
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681466	1	39	-1.0	-57.85	296.70	5.64	-52.21
CN1C(=O)CCC1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681467	0	40	-1.0	-46.41	316.54	3.24	-43.17
CN1C(=O)CCC1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681467	1	40	-1.0	-46.42	316.60	3.26	-43.16
O=C(CC1CC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681468	0	34	-1.0	-51.83	279.63	-0.34	-52.17
O=C(CC1CC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681468	1	34	-1.0	-51.84	279.68	-0.32	-52.16
O=C(C1CCOC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681469	0	35	-1.0	-54.52	282.29	0.02	-54.50
O=C(C1CCOC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681469	1	35	-1.0	-54.52	282.34	0.04	-54.48
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCC(=O)N1	REAL250004681470	0	40	-1.0	-53.42	313.38	1.40	-52.02
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCC(=O)N1	REAL250004681470	1	40	-1.0	-53.36	313.43	1.42	-51.94
O=C(C1=CSC(CO)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681471	0	33	-1.0	-44.53	287.36	-0.40	-44.93
O=C(C1=CSC(CO)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681471	1	33	-1.0	-44.53	287.42	-0.37	-44.90
O=C(CCC1=CNN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681472	0	36	-1.0	-47.98	295.91	2.72	-45.26
O=C(CCC1=CNN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681472	1	36	-1.0	-47.96	295.97	2.74	-45.22
CCC1=NN=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004681473	0	34	-1.0	-43.90	293.50	2.51	-41.39
CCC1=NN=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004681473	1	34	-1.0	-43.92	293.55	2.53	-41.39
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004681474	0	39	-1.0	-46.67	300.50	4.96	-41.71
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004681474	1	39	-1.0	-46.65	300.56	4.99	-41.66
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NC=C1C#N	REAL250004681475	0	36	-1.0	-44.16	305.00	4.37	-39.79
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NC=C1C#N	REAL250004681475	1	36	-1.0	-44.18	305.06	4.40	-39.78
CCC(CC(F)F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681476	0	38	-1.0	-45.11	304.33	4.54	-40.57
CCC(CC(F)F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681476	1	38	-1.0	-45.15	304.39	4.56	-40.59
CCC(C)(C)OCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681477	0	42	-1.0	-49.18	320.38	4.61	-44.57
CCC(C)(C)OCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681477	1	42	-1.0	-49.15	320.43	4.64	-44.51
CC(C)(C)C1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681478	0	45	-1.0	-46.08	334.79	5.95	-40.13
CC(C)(C)C1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681478	1	45	-1.0	-46.05	334.84	5.97	-40.08
CC(C)(C)C#CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681479	0	37	-1.0	-44.81	304.83	5.01	-39.80
CC(C)(C)C#CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681479	1	37	-1.0	-44.83	304.88	5.04	-39.79
O=C(C1=CN=C2C=CC=NN12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681480	0	35	-1.0	-55.51	291.62	3.01	-52.50
O=C(C1=CN=C2C=CC=NN12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681480	1	35	-1.0	-55.51	291.56	2.98	-52.53
CC1(C)C(C#N)C1(C#N)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681481	0	38	-1.0	-48.13	315.67	4.35	-43.78
CC1(C)C(C#N)C1(C#N)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681481	1	38	-1.0	-48.13	315.73	4.37	-43.76
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(CO)CCOCC1	REAL250004681482	0	41	-1.0	-50.93	301.40	-0.82	-51.75
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(CO)CCOCC1	REAL250004681482	1	41	-1.0	-50.93	301.46	-0.80	-51.73
CC1=NON=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681483	0	34	-1.0	-54.34	285.99	1.94	-52.40
CC1=NON=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681483	1	34	-1.0	-54.33	286.05	1.97	-52.36
CC1=CN(C)N=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681484	0	36	-1.0	-48.94	291.43	3.52	-45.42
CC1=CN(C)N=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681484	1	36	-1.0	-48.90	291.37	3.49	-45.41
O=C([C@H]1C[C@@H]1C1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681485	0	40	-1.0	-46.95	322.06	6.76	-40.19
O=C([C@H]1C[C@@H]1C1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681485	1	40	-1.0	-46.96	322.12	6.79	-40.17
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)CCOC1	REAL250004681486	0	35	-1.0	-44.10	270.78	-1.36	-45.46
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)CCOC1	REAL250004681486	1	35	-1.0	-44.11	270.84	-1.33	-45.44
O=C(C1=CN=CC(Cl)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681487	0	32	-1.0	-42.73	282.14	3.11	-39.62
O=C(C1=CN=CC(Cl)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681487	1	32	-1.0	-42.72	282.08	3.08	-39.64
O=C(CS(=O)(=O)C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681488	0	36	-1.0	-61.63	306.88	1.25	-60.38
O=C(CS(=O)(=O)C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681488	1	36	-1.0	-61.62	306.94	1.28	-60.34
O=C(C(O)C1CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681489	0	37	-1.0	-45.36	284.77	2.44	-42.92
O=C(C(O)C1CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681489	1	37	-1.0	-45.36	284.83	2.46	-42.90
CCCC(CC(C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681490	0	47	-1.0	-46.29	345.57	6.06	-40.23
CCCC(CC(C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681490	1	47	-1.0	-46.32	345.62	6.09	-40.23
CCC(CC(C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681491	0	44	-1.0	-45.76	325.04	5.46	-40.30
CCC(CC(C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681491	1	44	-1.0	-45.77	325.10	5.48	-40.29
O=C(C1=CC2=CC=CNC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681492	0	36	-1.0	-54.35	296.89	4.54	-49.81
O=C(C1=CC2=CC=CNC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681492	1	36	-1.0	-54.37	296.94	4.57	-49.80
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC(=O)CC1	REAL250004681493	0	41	-1.0	-47.95	301.15	3.87	-44.08
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC(=O)CC1	REAL250004681493	1	41	-1.0	-47.97	301.21	3.90	-44.07
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N(C)N=C1	REAL250004681494	0	36	-1.0	-43.54	297.81	2.98	-40.56
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N(C)N=C1	REAL250004681494	1	36	-1.0	-43.52	297.75	2.95	-40.57
COCC(C)(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681495	0	42	-1.0	-46.85	319.45	3.55	-43.30
COCC(C)(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681495	1	42	-1.0	-46.94	319.50	3.58	-43.36
O=C(C1CCC(F)CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681496	0	39	-1.0	-36.84	300.09	4.89	-31.95
O=C(C1CCC(F)CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681496	1	39	-1.0	-36.91	300.14	4.91	-32.00
CCC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681497	0	38	-1.0	-46.52	307.11	4.87	-41.65
CCC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681497	1	38	-1.0	-46.53	307.17	4.89	-41.64
O=C(CC1CC(F)(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681498	0	36	-1.0	-49.02	295.70	4.69	-44.33
O=C(CC1CC(F)(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681498	1	36	-1.0	-49.05	295.75	4.72	-44.33
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1C	REAL250004681499	0	38	-1.0	-46.77	303.00	4.63	-42.14
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1C	REAL250004681499	1	38	-1.0	-46.71	303.06	4.66	-42.05
C=CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004681500	0	43	-1.0	-47.85	318.04	5.51	-42.34
C=CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004681500	1	43	-1.0	-47.84	318.10	5.53	-42.31
COC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004681501	0	37	-1.0	-48.71	306.04	1.02	-47.69
COC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004681501	1	37	-1.0	-48.70	305.98	0.99	-47.71
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCCC(C2=N[N-]N=N2)C1	REAL250004681502	0	32	-1.0	-46.23	273.41	3.56	-42.67
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCCC(C2=NN=N[N-]2)C1	REAL250004681502	1	32	-1.0	-46.21	273.46	3.58	-42.63
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681503	0	34	-1.0	-45.88	281.37	2.66	-43.22
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681503	1	34	-1.0	-45.86	281.43	2.69	-43.17
CC(C)CC(C(N)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681504	0	42	-1.0	-52.84	326.37	0.94	-51.90
CC(C)CC(C(N)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681504	1	42	-1.0	-52.81	326.43	0.96	-51.85
CCCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CN1	REAL250004681505	0	40	-1.0	-48.97	317.82	4.49	-44.48
CCCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CN1	REAL250004681505	1	40	-1.0	-48.93	317.88	4.51	-44.42
COC(CC(C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681506	0	42	-1.0	-47.96	317.93	4.23	-43.73
COC(CC(C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681506	1	42	-1.0	-47.90	317.99	4.25	-43.65
O=C(C1SCCCS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681507	0	35	-1.0	-38.93	294.87	4.51	-34.42
O=C(C1SCCCS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681507	1	35	-1.0	-38.90	294.93	4.54	-34.36
O=C(C1CCC2CC2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681508	0	40	-1.0	-45.66	303.58	5.50	-40.16
O=C(C1CCC2CC2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681508	1	40	-1.0	-45.68	303.64	5.52	-40.16
CC1=C(F)C=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681509	0	36	-1.0	-45.79	294.12	5.07	-40.72
CC1=C(F)C=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681509	1	36	-1.0	-45.78	294.18	5.10	-40.68
CN1C=NC=C1C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681510	0	37	-1.0	-49.30	304.04	5.06	-44.24
CN1C=NC=C1C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681510	1	37	-1.0	-49.27	304.10	5.08	-44.19
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1(F)F	REAL250004681511	0	33	-1.0	-43.03	275.24	3.62	-39.41
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1(F)F	REAL250004681511	1	33	-1.0	-43.04	275.30	3.64	-39.40
CN1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1=O	REAL250004681512	0	40	-1.0	-47.46	312.72	2.87	-44.59
CN1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1=O	REAL250004681512	1	40	-1.0	-47.50	312.78	2.89	-44.61
CC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=CC=N1	REAL250004681513	0	39	-1.0	-46.46	311.66	3.90	-42.56
CC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=CC=N1	REAL250004681513	1	39	-1.0	-46.44	311.60	3.87	-42.57
C=CC(=O)N(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681514	0	37	-1.0	-54.22	303.61	2.99	-51.23
C=CC(=O)N(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681514	1	37	-1.0	-54.24	303.67	3.02	-51.22
O=C(CC1=NN=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681515	0	32	-1.0	-60.56	267.92	2.86	-57.70
O=C(CC1=NN=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681515	1	32	-1.0	-60.51	267.98	2.89	-57.62
O=C(CC1CS(=O)(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681516	0	36	-1.0	-55.39	301.46	0.41	-54.98
O=C(CC1CS(=O)(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681516	1	36	-1.0	-55.37	301.52	0.44	-54.93
COC1=NSC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681517	0	33	-1.0	-41.78	287.20	0.26	-41.52
COC1=NSC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681517	1	33	-1.0	-41.77	287.14	0.24	-41.53
O=C(C(F)=C1CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681518	0	34	-1.0	-38.98	278.47	4.44	-34.54
O=C(C(F)=C1CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681518	1	34	-1.0	-38.99	278.53	4.46	-34.53
CNC1=CN=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681519	0	36	-1.0	-47.15	294.11	1.30	-45.85
CNC1=CN=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681519	1	36	-1.0	-47.15	294.05	1.27	-45.88
CC1CCCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681520	0	42	-1.0	-35.10	302.74	5.15	-29.95
CC1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681520	1	42	-1.0	-35.09	302.80	5.18	-29.91
NC1=NN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681521	0	34	-1.0	-58.57	285.15	3.86	-54.71
NC1=NN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681521	1	34	-1.0	-58.55	285.09	3.84	-54.71
O=C(C1CCCC(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681522	0	39	-1.0	-44.06	300.15	4.89	-39.17
O=C(C1CCCC(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681522	1	39	-1.0	-44.06	300.21	4.92	-39.14
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1(F)Cl	REAL250004681523	0	33	-1.0	-48.67	285.08	4.13	-44.54
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1(F)Cl	REAL250004681523	1	33	-1.0	-48.64	285.13	4.15	-44.49
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1F	REAL250004681524	0	33	-1.0	-42.35	269.16	3.59	-38.76
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1F	REAL250004681524	1	33	-1.0	-42.36	269.21	3.61	-38.75
C=C(C)C(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681525	0	39	-1.0	-45.92	284.99	4.47	-41.45
C=C(C)C(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681525	1	39	-1.0	-45.88	285.05	4.50	-41.38
CN1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)NC1=O	REAL250004681526	0	36	-1.0	-55.23	291.43	0.08	-55.15
CN1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)NC1=O	REAL250004681526	1	36	-1.0	-55.27	291.48	0.10	-55.17
CCC(CC)(CO)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681527	0	42	-1.0	-45.05	305.01	0.87	-44.18
CCC(CC)(CO)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681527	1	42	-1.0	-45.00	305.07	0.89	-44.11
CC1=C(C)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681528	0	43	-1.0	-44.96	325.28	5.98	-38.98
CC1=C(C)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681528	1	43	-1.0	-44.95	325.34	6.00	-38.95
O=C(C1=CN2CCCC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681529	0	37	-1.0	-49.85	296.56	4.89	-44.96
O=C(C1=CN2CCCC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681529	1	37	-1.0	-49.86	296.62	4.92	-44.94
CON1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681530	0	42	-1.0	-45.85	325.83	2.67	-43.18
CON1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681530	1	42	-1.0	-45.85	325.88	2.69	-43.16
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=NC=C1	REAL250004681532	0	38	-1.0	-47.23	305.01	4.02	-43.21
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=NC=C1	REAL250004681532	1	38	-1.0	-47.22	305.07	4.05	-43.17
O=C(C1CC2(CCC2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681533	0	40	-1.0	-45.88	309.80	5.55	-40.33
O=C(C1CC2(CCC2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681533	1	40	-1.0	-45.88	309.85	5.57	-40.31
COC1=CC=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681534	0	36	-1.0	-41.03	294.53	2.81	-38.22
COC1=CC=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681534	1	36	-1.0	-41.02	294.48	2.79	-38.23
CCN1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681535	0	36	-1.0	-44.02	294.01	3.68	-40.34
CCN1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681535	1	36	-1.0	-44.06	293.95	3.65	-40.41
O=C(C=CC1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681536	0	40	-1.0	-46.04	312.48	5.70	-40.34
O=C(C=CC1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681536	1	40	-1.0	-46.08	312.53	5.73	-40.35
COC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681537	0	34	-1.0	-43.24	277.41	2.13	-41.11
COC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681537	1	34	-1.0	-43.27	277.47	2.15	-41.12
O=C(C1CCC(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681538	0	35	-1.0	-38.17	280.67	3.38	-34.79
O=C(C1CCC(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681538	1	35	-1.0	-38.16	280.73	3.41	-34.75
COCC1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681540	0	40	-1.0	-45.35	318.43	3.54	-41.81
COCC1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681540	1	40	-1.0	-45.36	318.48	3.56	-41.80
CN1C=CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681541	0	36	-1.0	-54.66	296.75	3.20	-51.46
CN1C=CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681541	1	36	-1.0	-54.68	296.81	3.22	-51.46
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(CF)CCC1	REAL250004681542	0	36	-1.0	-50.94	279.91	3.94	-47.00
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(CF)CCC1	REAL250004681542	1	36	-1.0	-50.92	279.97	3.97	-46.95
C=CCN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681543	0	36	-1.0	-46.40	302.24	2.75	-43.65
C=CCN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681543	1	36	-1.0	-46.43	302.18	2.72	-43.71
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681544	0	45	-1.0	-46.13	344.01	6.35	-39.78
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681544	1	45	-1.0	-46.12	344.07	6.38	-39.74
CC1=NOC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681545	0	32	-1.0	-37.53	268.09	2.67	-34.86
CC1=NOC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681545	1	32	-1.0	-37.53	268.14	2.69	-34.84
O=C(C1CS(=O)(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681546	0	33	-1.0	-51.59	279.34	-0.40	-51.99
O=C(C1CS(=O)(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681546	1	33	-1.0	-51.57	279.39	-0.37	-51.94
O=C(C1CCCNC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681547	0	37	-1.0	-50.58	291.46	0.88	-49.70
O=C(C1CCCNC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681547	1	37	-1.0	-50.61	291.52	0.91	-49.70
CN1C(=O)NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681548	0	34	-1.0	-49.76	280.25	1.08	-48.68
CN1C(=O)NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681548	1	34	-1.0	-49.70	280.31	1.11	-48.59
CCC=C(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681549	0	33	-1.0	-37.96	270.69	3.77	-34.19
CCC=C(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681549	1	33	-1.0	-37.95	270.74	3.80	-34.15
O=C(CC1CSC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681550	0	34	-1.0	-49.32	282.36	4.14	-45.18
O=C(CC1CSC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681550	1	34	-1.0	-49.34	282.42	4.16	-45.18
COC1=NN(C)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681551	0	37	-1.0	-54.64	306.74	0.18	-54.46
COC1=NN(C)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681551	1	37	-1.0	-54.66	306.68	0.15	-54.51
CSC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681552	0	34	-1.0	-44.23	294.80	3.67	-40.56
CSC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681552	1	34	-1.0	-44.25	294.86	3.69	-40.56
C#CCN1CCC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681554	0	40	-1.0	-46.15	312.81	2.48	-43.67
C#CCN1CCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681554	1	40	-1.0	-46.11	312.86	2.50	-43.61
O=C(C1=CC=CC(C2CC2)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681555	0	40	-1.0	-46.65	319.10	6.51	-40.14
O=C(C1=CC=CC(C2CC2)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681555	1	40	-1.0	-46.69	319.16	6.54	-40.15
COC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681556	0	34	-1.0	-43.08	284.13	2.99	-40.09
COC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681556	1	34	-1.0	-43.11	284.19	3.01	-40.10
O=C(C1CCCS1(=O)=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681557	0	36	-1.0	-57.91	294.04	1.58	-56.33
O=C(C1CCCS1(=O)=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681557	1	36	-1.0	-57.88	294.09	1.60	-56.28
CC(C)(C)N1CCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681558	1	44	-1.0	-49.48	327.81	2.00	-47.48
CC(C)(C)N1CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681558	1	44	-1.0	-49.44	327.87	2.03	-47.41
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)NC=N1	REAL250004681560	0	33	-1.0	-47.39	269.88	3.06	-44.33
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)NC=N1	REAL250004681560	1	33	-1.0	-47.37	269.93	3.08	-44.29
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)NC=N1	REAL250004681561	0	36	-1.0	-45.43	294.15	3.28	-42.15
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)NC=N1	REAL250004681561	1	36	-1.0	-45.43	294.21	3.31	-42.12
COC(OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681562	0	34	-1.0	-38.52	270.34	1.62	-36.90
COC(OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681562	1	34	-1.0	-38.54	270.40	1.65	-36.89
CN1C(Cl)=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681563	0	33	-1.0	-42.85	283.59	3.23	-39.62
CN1C(Cl)=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681563	1	33	-1.0	-42.82	283.53	3.21	-39.61
N#CCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681564	0	36	-1.0	-49.72	298.51	4.52	-45.20
N#CCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681564	1	36	-1.0	-49.76	298.56	4.54	-45.22
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(CF)CC1	REAL250004681565	0	33	-1.0	-35.80	267.53	3.60	-32.20
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(CF)CC1	REAL250004681565	1	33	-1.0	-35.78	267.59	3.62	-32.16
CC(=CC1=CC=NC=C1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681566	0	39	-1.0	-48.04	308.28	4.38	-43.66
CC(=CC1=CC=NC=C1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681566	1	39	-1.0	-48.09	308.34	4.40	-43.69
CC(=CC1=CC=CC=N1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681567	0	39	-1.0	-45.97	318.50	5.59	-40.38
CC(=CC1=CC=CC=N1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681567	1	39	-1.0	-45.97	318.56	5.62	-40.35
CC(=CC1=CC=CN=C1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681568	0	39	-1.0	-36.91	312.28	4.46	-32.45
CC(=CC1=CC=CN=C1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681568	1	39	-1.0	-36.96	312.33	4.48	-32.48
CC(=CC1=CC=CO1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681569	0	37	-1.0	-39.18	304.51	4.71	-34.47
CC(=CC1=CC=CO1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681569	1	37	-1.0	-39.19	304.57	4.74	-34.45
O=C(C1=COC(CO)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681570	0	34	-1.0	-47.33	283.66	-0.07	-47.40
O=C(C1=COC(CO)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681570	1	34	-1.0	-47.31	283.72	-0.05	-47.36
O=C(C1CSC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681571	0	31	-1.0	-44.13	259.68	3.31	-40.82
O=C(C1CSC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681571	1	31	-1.0	-44.09	259.74	3.34	-40.75
C[C@H]1CC[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681572	0	42	-1.0	-45.76	316.45	5.49	-40.27
C[C@H]1CC[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681572	1	42	-1.0	-45.75	316.51	5.51	-40.24
O=C(C1=C2NC=NC2=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681574	0	35	-1.0	-45.15	291.69	2.26	-42.89
O=C(C1=CNC=C2N=CN=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681574	1	35	-1.0	-68.22	295.53	2.60	-65.62
O=C(C1=CNC=C2N=CN=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681574	1	35	-1.0	-68.21	295.58	2.63	-65.58
O=C(C1=C2NC=NC2=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681574	1	35	-1.0	-45.15	291.75	2.28	-42.87
CCC(CO)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681575	0	36	-1.0	-43.98	278.70	0.62	-43.36
CCC(CO)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681575	1	36	-1.0	-43.99	278.76	0.65	-43.34
O=C(CNC1=CC=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681576	0	37	-1.0	-49.74	302.34	2.79	-46.95
O=C(CNC1=CC=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681576	1	37	-1.0	-49.78	302.40	2.81	-46.97
O=C([C@@H]1C[C@H]1C1CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681577	0	40	-1.0	-46.39	314.40	5.93	-40.46
O=C([C@@H]1C[C@H]1C1CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681577	1	40	-1.0	-46.37	314.46	5.96	-40.41
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681578	0	41	-1.0	-47.34	304.65	5.51	-41.83
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681578	1	41	-1.0	-47.34	304.71	5.53	-41.81
CC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=CN=C1	REAL250004681579	0	39	-1.0	-45.65	312.23	5.39	-40.26
CC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=CN=C1	REAL250004681579	1	39	-1.0	-45.68	312.29	5.41	-40.27
CCN1C=CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681580	0	39	-1.0	-54.66	318.21	4.06	-50.60
CCN1C=CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681580	1	39	-1.0	-54.68	318.27	4.08	-50.60
O=C(N1CCCC(C2=N[N-]N=N2)C1)[C@]12C[C@H]1COC2	REAL250004681581	0	35	-1.0	-44.28	278.72	2.30	-41.98
O=C(N1CCCC(C2=NN=N[N-]2)C1)[C@]12C[C@H]1COC2	REAL250004681581	1	35	-1.0	-44.29	278.77	2.32	-41.97
CCC1=NOC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681582	0	35	-1.0	-37.55	289.71	3.43	-34.12
CCC1=NOC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681582	1	35	-1.0	-37.60	289.77	3.45	-34.15
CC(=O)NCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681583	0	42	-1.0	-56.61	320.24	1.68	-54.93
CC(=O)NCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681583	1	42	-1.0	-56.60	320.30	1.71	-54.89
O=C(C1CC1C1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681584	0	43	-1.0	-47.83	325.34	6.24	-41.59
O=C(C1CC1C1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681584	1	43	-1.0	-47.83	325.40	6.26	-41.57
CSCC1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681585	0	40	-1.0	-44.56	328.05	5.64	-38.92
CSCC1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681585	1	40	-1.0	-44.60	328.10	5.66	-38.94
CCCC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681586	0	41	-1.0	-46.58	300.50	4.38	-42.20
CCCC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681586	1	41	-1.0	-46.59	300.55	4.40	-42.19
CC1(C)OCC2CC21C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681587	0	41	-1.0	-49.01	302.94	2.90	-46.11
CC1(C)OCC2CC21C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681587	1	41	-1.0	-49.01	302.99	2.93	-46.08
CC(=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)(C)C	REAL250004681588	0	42	-1.0	-44.80	317.60	5.40	-39.40
CC(=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)(C)C	REAL250004681588	1	42	-1.0	-44.81	317.66	5.43	-39.38
O=C(C1=C2C=CNC2=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681589	0	35	-1.0	-45.02	292.05	4.25	-40.77
O=C(C1=C2C=CNC2=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681589	1	35	-1.0	-45.01	292.10	4.28	-40.73
CN1C=C(C=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681590	0	36	-1.0	-49.17	304.22	2.48	-46.69
CN1C=C(C=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681590	1	36	-1.0	-49.17	304.28	2.50	-46.67
CNC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CS1	REAL250004681591	0	34	-1.0	-40.49	292.21	2.36	-38.13
CNC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CS1	REAL250004681591	1	34	-1.0	-40.48	292.15	2.34	-38.14
O=C(C1CC2(CC2(F)F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681592	0	37	-1.0	-45.92	306.24	5.22	-40.70
O=C(C1CC2(CC2(F)F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681592	1	37	-1.0	-45.87	306.30	5.25	-40.62
CSC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681593	0	36	-1.0	-48.89	281.73	3.46	-45.43
CSC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681593	1	36	-1.0	-48.92	281.79	3.49	-45.43
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(N2C=NN=N2)CC1	REAL250004681594	0	35	-1.0	-41.25	293.81	2.89	-38.36
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(N2C=NN=N2)CC1	REAL250004681594	1	35	-1.0	-41.27	293.76	2.87	-38.40
CC(C)(O)C(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681595	0	37	-1.0	-48.14	279.82	-1.03	-49.17
CC(C)(O)C(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681595	1	37	-1.0	-48.11	279.88	-1.01	-49.12
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC(=O)C1	REAL250004681596	0	35	-1.0	-45.72	277.53	2.97	-42.75
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC(=O)C1	REAL250004681596	1	35	-1.0	-45.72	277.59	3.00	-42.72
CCC(O)C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681597	0	39	-1.0	-50.17	302.18	1.12	-49.05
CCC(O)C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681597	1	39	-1.0	-50.18	302.23	1.15	-49.03
CCC1=CNC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681598	0	39	-1.0	-55.95	316.64	3.52	-52.43
CCC1=CNC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681598	1	39	-1.0	-55.95	316.70	3.54	-52.41
O=C(C1CC2CC2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681599	0	37	-1.0	-45.33	286.41	4.95	-40.38
O=C(C1CC2CC2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681599	1	37	-1.0	-45.30	286.47	4.98	-40.32
O=C(C1=NN2C=CC=NC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681600	0	34	-1.0	-54.94	287.73	5.44	-49.50
O=C(C1=NN2C=CC=NC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681600	1	34	-1.0	-54.93	287.68	5.41	-49.52
CC(=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CO1	REAL250004681601	0	37	-1.0	-45.05	303.29	4.80	-40.25
CC(=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CO1	REAL250004681601	1	37	-1.0	-45.05	303.34	4.83	-40.22
CC=CC(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681602	0	34	-1.0	-45.08	272.58	1.65	-43.43
CC=CC(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681602	1	34	-1.0	-45.07	272.64	1.68	-43.39
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCNC1=O	REAL250004681603	0	37	-1.0	-40.13	285.74	-0.02	-40.15
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCNC1=O	REAL250004681603	1	37	-1.0	-40.16	285.80	0.01	-40.15
CC1=CC=NC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681604	0	38	-1.0	-49.35	306.74	4.15	-45.20
CC1=CC=NC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681604	1	38	-1.0	-49.40	306.80	4.18	-45.22
O=C(C1=CC=NN1C(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681605	0	33	-1.0	-49.90	278.75	2.37	-47.53
O=C(C1=CC=NN1C(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681605	1	33	-1.0	-49.90	278.70	2.35	-47.55
CC(C)C1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681606	0	42	-1.0	-46.30	328.13	6.33	-39.97
CC(C)C1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681606	1	42	-1.0	-46.32	328.18	6.36	-39.96
O=C(C1CCCC2CC21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681607	0	40	-1.0	-45.92	301.11	5.43	-40.49
O=C(C1CCCC2CC21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681607	1	40	-1.0	-45.91	301.17	5.46	-40.45
O=C(C1=CC=C(CF)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681608	0	36	-1.0	-46.34	298.48	5.26	-41.08
O=C(C1=CC=C(CF)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681608	1	36	-1.0	-46.33	298.54	5.29	-41.04
COC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCOC1	REAL250004681609	0	41	-1.0	-50.27	310.50	1.98	-48.29
COC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCOC1	REAL250004681609	1	41	-1.0	-50.29	310.55	2.01	-48.28
O=C(CCC1CC1(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681610	0	36	-1.0	-48.37	299.81	4.93	-43.44
O=C(CCC1CC1(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681610	1	36	-1.0	-48.36	299.87	4.96	-43.40
COCCCOCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681611	0	43	-1.0	-45.44	345.38	2.38	-43.06
COCCCOCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681611	1	43	-1.0	-45.46	345.44	2.41	-43.05
CC1=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)OC=C1	REAL250004681612	0	36	-1.0	-49.68	296.02	4.23	-45.45
CC1=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004681612	1	36	-1.0	-49.68	296.08	4.25	-45.43
CC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=CC=N1	REAL250004681613	0	39	-1.0	-47.63	298.88	4.14	-43.49
CC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=CC=N1	REAL250004681613	1	39	-1.0	-47.63	298.82	4.11	-43.52
O=C(C1=CN=C2CCCN12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681614	0	37	-1.0	-48.59	292.56	4.23	-44.36
O=C(C1=CN=C2CCCN12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681614	1	37	-1.0	-48.57	292.61	4.25	-44.32
CCCCC(C)(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681615	0	41	-1.0	-42.65	314.51	4.97	-37.68
CCCCC(C)(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681615	1	41	-1.0	-42.65	314.57	4.99	-37.66
CC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(N)=N1	REAL250004681616	0	36	-1.0	-42.44	294.50	1.30	-41.14
CC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(N)=N1	REAL250004681616	1	36	-1.0	-42.46	294.55	1.33	-41.13
O=C(C1=CC=C(C2CC2)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681618	0	40	-1.0	-45.47	319.69	6.55	-38.92
O=C(C1=CC=C(C2CC2)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681618	1	40	-1.0	-45.46	319.75	6.57	-38.89
COC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004681619	0	43	-1.0	-48.97	313.71	4.29	-44.68
COC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004681619	1	43	-1.0	-48.98	313.77	4.31	-44.67
CC(CC1=CC=CO1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681620	0	39	-1.0	-37.80	312.08	4.69	-33.11
CC(CC1=CC=CO1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681620	1	39	-1.0	-37.87	312.14	4.71	-33.16
CC1(C)CCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681621	0	39	-1.0	-45.74	293.70	4.66	-41.08
CC1(C)CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681621	1	39	-1.0	-45.74	293.76	4.68	-41.06
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681622	0	40	-1.0	-50.43	301.22	4.48	-45.95
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681622	1	40	-1.0	-50.42	301.27	4.50	-45.92
CC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCCO1	REAL250004681623	0	43	-1.0	-45.74	325.75	4.03	-41.71
CC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCCO1	REAL250004681623	1	43	-1.0	-45.71	325.81	4.06	-41.65
O=C(C1=CN(C2CC2)N=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681624	0	36	-1.0	-46.48	297.78	2.86	-43.62
O=C(C1=CN(C2CC2)N=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681624	1	36	-1.0	-46.51	297.72	2.83	-43.68
CC(F)(F)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681625	0	36	-1.0	-41.81	291.65	4.17	-37.64
CC(F)(F)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681625	1	36	-1.0	-41.82	291.71	4.19	-37.63
O=C(COCC(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681626	0	33	-1.0	-56.05	282.28	3.12	-52.93
O=C(COCC(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681626	1	33	-1.0	-56.04	282.34	3.15	-52.89
COC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681627	0	33	-1.0	-43.93	279.08	-0.28	-44.21
COC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681627	1	33	-1.0	-43.91	279.03	-0.30	-44.21
CC1=CCC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681628	0	43	-1.0	-47.02	313.76	5.33	-41.69
CC1=CCC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681628	1	43	-1.0	-47.03	313.82	5.36	-41.67
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681629	0	43	-1.0	-44.33	335.48	4.25	-40.08
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681629	1	43	-1.0	-44.30	335.53	4.27	-40.03
O=C(C1=NC=CC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681630	0	32	-1.0	-42.43	271.41	3.46	-38.97
O=C(C1=NC=CC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681630	1	32	-1.0	-42.44	271.36	3.43	-39.01
CC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681631	0	32	-1.0	-37.74	267.94	0.13	-37.61
CC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681631	1	32	-1.0	-37.72	267.99	0.16	-37.56
CC1=COC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681632	0	33	-1.0	-48.08	272.97	3.21	-44.87
CC1=COC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681632	1	33	-1.0	-48.04	273.03	3.24	-44.80
COCC(OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681633	0	37	-1.0	-37.70	294.31	1.73	-35.97
COCC(OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681633	1	37	-1.0	-37.71	294.36	1.75	-35.96
C[C@H](C(=O)N1CCCC(C2=N[N-]N=N2)C1)N(C)C	REAL250004681636	1	37	-1.0	-46.64	284.12	1.16	-45.48
C[C@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)N(C)C	REAL250004681636	1	37	-1.0	-46.65	284.17	1.19	-45.46
CCC(C)(C)C(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681637	0	42	-1.0	-44.81	303.47	2.65	-42.16
CCC(C)(C)C(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681637	1	42	-1.0	-44.83	303.53	2.67	-42.16
O=C(C1=CN=C(C2CC2)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681638	0	36	-1.0	-46.45	298.46	1.59	-44.86
O=C(C1=CN=C(C2CC2)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681638	1	36	-1.0	-46.44	298.52	1.62	-44.82
CC1=NN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C(=O)O1	REAL250004681640	0	35	-1.0	-55.00	298.97	0.23	-54.77
CC1=NN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C(=O)O1	REAL250004681640	1	35	-1.0	-55.05	299.03	0.26	-54.79
CC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CO1	REAL250004681641	0	39	-1.0	-44.97	313.52	4.94	-40.03
CC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CO1	REAL250004681641	1	39	-1.0	-45.01	313.58	4.97	-40.04
O=C(C1=CC2=NN=NN2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681642	0	34	-1.0	-46.18	291.16	2.75	-43.43
O=C(C1=CC2=NN=NN2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681642	1	34	-1.0	-46.12	291.11	2.72	-43.40
CN1CCC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1=O	REAL250004681643	0	40	-1.0	-55.84	305.76	2.26	-53.58
CN1CCC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1=O	REAL250004681643	1	40	-1.0	-55.84	305.82	2.28	-53.56
CN1CC(O)CC1(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681644	1	42	-1.0	-46.85	311.84	-0.08	-46.93
CN1CC(O)CC1(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681644	1	42	-1.0	-46.87	311.90	-0.05	-46.92
CCCC(OCC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681645	0	42	-1.0	-48.57	321.57	4.60	-43.97
CCCC(OCC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681645	1	42	-1.0	-48.58	321.62	4.63	-43.95
COC1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681646	0	37	-1.0	-45.49	293.62	2.65	-42.84
COC1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681646	1	37	-1.0	-45.48	293.68	2.67	-42.81
CCOC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681647	0	40	-1.0	-49.20	312.61	4.81	-44.39
CCOC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681647	1	40	-1.0	-49.19	312.66	4.84	-44.35
O=C(C=CC1=CC=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681648	0	34	-1.0	-45.82	293.73	5.03	-40.79
O=C(C=CC1=CC=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681648	1	34	-1.0	-45.81	293.78	5.05	-40.76
CC(C)C1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681649	0	42	-1.0	-46.52	330.12	6.33	-40.19
CC(C)C1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681649	1	42	-1.0	-46.54	330.18	6.36	-40.18
O=C(C1=CN(C2CC2)N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681650	0	37	-1.0	-46.11	302.92	3.73	-42.38
O=C(C1=CN(C2CC2)N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681650	1	37	-1.0	-46.09	302.87	3.71	-42.38
O=C([C@@H]1COC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681651	0	32	-1.0	-54.31	266.22	-1.02	-55.33
O=C([C@@H]1COC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681651	1	32	-1.0	-54.33	266.28	-1.00	-55.33
O=C(CC1=CSC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681652	0	32	-1.0	-51.43	278.21	2.62	-48.81
O=C(CC1=CSC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681652	1	32	-1.0	-51.39	278.27	2.64	-48.75
O=C(C1CCCC2(CC2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681653	0	43	-1.0	-35.74	326.01	6.10	-29.64
O=C(C1CCCC2(CC2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681653	1	43	-1.0	-35.75	326.07	6.13	-29.62
CCCN1N=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681654	0	39	-1.0	-44.22	308.68	3.81	-40.41
CCCN1N=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681654	1	39	-1.0	-44.24	308.62	3.78	-40.46
CC1=CN=CN1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681655	0	36	-1.0	-52.77	295.57	4.95	-47.82
CC1=CN=CN1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681655	1	36	-1.0	-52.74	295.52	4.93	-47.81
CN1N=CC(Cl)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681656	0	33	-1.0	-42.99	293.10	2.83	-40.16
CN1N=CC(Cl)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681656	1	33	-1.0	-42.99	293.04	2.80	-40.19
CC1=CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC(C)=C1	REAL250004681657	0	42	-1.0	-47.83	337.49	6.76	-41.07
CC1=CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004681657	1	42	-1.0	-47.80	337.54	6.78	-41.02
CCOC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681658	0	40	-1.0	-43.26	310.74	3.79	-39.47
CCOC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681658	1	40	-1.0	-43.32	310.79	3.82	-39.50
CCC(F)(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681659	0	32	-1.0	-39.32	264.06	3.23	-36.09
CCC(F)(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681659	1	32	-1.0	-39.28	264.11	3.26	-36.02
COC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004681660	0	40	-1.0	-47.61	309.14	4.50	-43.11
COC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004681660	1	40	-1.0	-47.58	309.20	4.52	-43.06
CCCCC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004681661	0	47	-1.0	-45.93	338.82	6.13	-39.80
CCCCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004681661	1	47	-1.0	-45.96	338.88	6.15	-39.81
CCN1C=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681662	0	36	-1.0	-44.97	294.24	5.45	-39.52
CCN1C=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681662	1	36	-1.0	-44.97	294.19	5.43	-39.54
O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681663	0	35	-1.0	-46.19	280.50	2.53	-43.66
O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681663	1	35	-1.0	-46.21	280.56	2.56	-43.65
O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681664	0	37	-1.0	-35.88	288.06	5.04	-30.84
O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681664	1	37	-1.0	-35.88	288.12	5.07	-30.81
O=C(C1CCC2(CC2)CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681665	0	43	-1.0	-45.85	327.73	6.18	-39.67
O=C(C1CCC2(CC2)CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681665	1	43	-1.0	-45.88	327.79	6.21	-39.67
CN1C=C(Cl)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681666	0	33	-1.0	-49.45	287.93	3.36	-46.09
CN1C=C(Cl)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681666	1	33	-1.0	-49.44	287.88	3.33	-46.11
O=C(C1=C(Cl)SC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681667	0	30	-1.0	-37.37	276.06	3.98	-33.39
O=C(C1=C(Cl)SC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681667	1	30	-1.0	-37.40	276.11	4.01	-33.39
CC1=NC=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681668	0	34	-1.0	-40.83	283.85	1.38	-39.45
CC1=NC=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681668	1	34	-1.0	-40.87	283.91	1.40	-39.47
C=C1CC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681669	0	37	-1.0	-45.55	288.12	4.39	-41.16
C=C1CC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681669	1	37	-1.0	-45.56	288.18	4.42	-41.14
O=C(C1CC2(CC2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681670	0	37	-1.0	-45.79	292.93	5.07	-40.72
O=C(C1CC2(CC2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681670	1	37	-1.0	-45.80	292.99	5.09	-40.71
CN1C=C(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681671	0	38	-1.0	-50.25	312.88	2.73	-47.52
CN1C=C(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681671	1	38	-1.0	-50.27	312.94	2.76	-47.51
O=C(C1=CC(Cl)=NO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681672	0	29	-1.0	-37.64	263.09	2.49	-35.15
O=C(C1=CC(Cl)=NO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681672	1	29	-1.0	-37.59	263.04	2.46	-35.13
O=C([C@H]1COC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681673	0	32	-1.0	-54.33	266.03	-1.05	-55.38
O=C([C@H]1COC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681673	1	32	-1.0	-54.35	266.09	-1.02	-55.37
CN1C(=O)NCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681674	0	36	-1.0	-54.28	289.49	0.06	-54.22
CN1C(=O)NCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681674	1	36	-1.0	-54.25	289.54	0.09	-54.16
C[C@@H](C(=O)N1CCCC(C2=N[N-]N=N2)C1)N(C)C	REAL250004681675	1	37	-1.0	-46.51	284.64	1.17	-45.34
C[C@@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)N(C)C	REAL250004681675	1	37	-1.0	-46.51	284.70	1.20	-45.31
CCC(C)(C)C(=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681676	0	40	-1.0	-42.83	306.81	3.70	-39.13
CCC(C)(C)C(=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681676	1	40	-1.0	-42.84	306.87	3.72	-39.12
O=C([C@H]1C[C@@H](O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681677	0	34	-1.0	-50.60	272.37	0.29	-50.31
O=C([C@H]1C[C@@H](O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681677	1	34	-1.0	-50.56	272.42	0.32	-50.24
CC1CN(C)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681678	0	42	-1.0	-47.76	321.44	1.70	-46.06
CC1CN(C)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681678	1	42	-1.0	-47.81	321.50	1.73	-46.08
O=C(C=CCN1C=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681680	0	36	-1.0	-54.82	303.91	5.49	-49.33
O=C(C=CCN1C=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681680	1	36	-1.0	-54.84	303.85	5.46	-49.38
O=C([C@@H]1C[C@H]1C1=CNC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681681	0	37	-1.0	-54.57	303.38	4.37	-50.20
O=C([C@@H]1C[C@H]1C1=CNC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681681	1	37	-1.0	-54.54	303.44	4.39	-50.15
CC1=CC=NN1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681682	0	36	-1.0	-51.95	295.81	3.26	-48.69
CC1=CC=NN1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681682	1	36	-1.0	-51.96	295.87	3.29	-48.67
CC(Cl)=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681683	0	30	-1.0	-36.90	259.15	3.55	-33.35
CC(Cl)=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681683	1	30	-1.0	-36.88	259.21	3.58	-33.30
CC1=C(CO)C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681684	0	37	-1.0	-48.92	305.17	0.89	-48.03
CC1=C(CO)C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681684	1	37	-1.0	-48.90	305.23	0.92	-47.98
CN1C=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004681686	0	35	-1.0	-42.97	291.47	3.71	-39.26
CN1C=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004681686	1	35	-1.0	-42.92	291.41	3.69	-39.23
CN1CCOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1=O	REAL250004681687	0	38	-1.0	-50.32	297.66	1.76	-48.56
CN1CCOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1=O	REAL250004681687	1	38	-1.0	-50.31	297.72	1.79	-48.52
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2=CC=CC=N2)CC1	REAL250004681688	0	39	-1.0	-44.40	316.48	4.72	-39.68
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2=CC=CC=N2)CC1	REAL250004681688	1	39	-1.0	-44.40	316.42	4.70	-39.70
CC1=C(C)NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681690	0	36	-1.0	-43.96	291.62	3.09	-40.87
CC1=C(C)NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681690	1	36	-1.0	-43.94	291.68	3.11	-40.83
CC1=NN=C(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681691	0	37	-1.0	-48.65	308.17	-0.83	-49.48
CC1=NN=C(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681691	1	37	-1.0	-48.67	308.23	-0.81	-49.48
O=C(C1=NN=C(C2CC2)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681692	0	35	-1.0	-42.38	294.41	0.14	-42.24
O=C(C1=NN=C(C2CC2)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681692	1	35	-1.0	-42.35	294.46	0.16	-42.19
O=C(C1=CC=CN2N=NN=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681693	0	34	-1.0	-57.60	291.88	2.82	-54.78
O=C(C1=CC=CN2N=NN=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681693	1	34	-1.0	-57.58	291.82	2.80	-54.78
O=C(C1=CC(F)=CNC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681694	0	33	-1.0	-46.41	279.22	1.53	-44.88
O=C(C1=CC(F)=CNC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681694	1	33	-1.0	-46.39	279.28	1.55	-44.84
C#CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004681695	0	35	-1.0	-45.83	297.76	5.63	-40.20
C#CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004681695	1	35	-1.0	-45.83	297.81	5.65	-40.18
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCOC1	REAL250004681696	0	35	-1.0	-41.58	281.07	1.41	-40.17
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCOC1	REAL250004681696	1	35	-1.0	-41.55	281.13	1.43	-40.12
O=CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004681697	0	38	-1.0	-51.50	317.95	5.16	-46.34
O=CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004681697	1	38	-1.0	-51.51	318.00	5.19	-46.32
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CN=CC=N1	REAL250004681698	0	37	-1.0	-45.83	298.60	2.29	-43.54
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CN=CC=N1	REAL250004681698	1	37	-1.0	-45.86	298.66	2.31	-43.55
O=C(C1=C(F)C=NC=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681699	0	32	-1.0	-45.66	281.93	2.98	-42.68
O=C(C1=C(F)C=NC=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681699	1	32	-1.0	-45.63	281.87	2.95	-42.68
O=C(C1=CSN=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681700	0	29	-1.0	-46.81	271.28	2.62	-44.19
O=C(C1=CSN=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681700	1	29	-1.0	-46.78	271.22	2.60	-44.18
O=C(CCOC1COC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681701	0	38	-1.0	-45.44	307.99	1.07	-44.37
O=C(CCOC1COC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681701	1	38	-1.0	-45.47	308.04	1.10	-44.37
O=C(C1=CSC=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681702	0	30	-1.0	-47.92	277.27	3.97	-43.95
O=C(C1=CSC=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681702	1	30	-1.0	-47.95	277.33	4.00	-43.95
CCC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)(C)C	REAL250004681703	0	47	-1.0	-45.25	336.22	5.83	-39.42
CCC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)(C)C	REAL250004681703	1	47	-1.0	-45.25	336.28	5.85	-39.40
O=C(C1=CC=C(C(F)F)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681704	0	33	-1.0	-36.60	286.12	3.75	-32.85
O=C(C1=CC=C(C(F)F)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681704	1	33	-1.0	-36.57	286.17	3.77	-32.80
O=C(C1=C(C(F)F)N=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681705	0	32	-1.0	-38.86	273.50	0.27	-38.59
O=C(C1=C(C(F)F)N=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681705	1	32	-1.0	-38.87	273.56	0.30	-38.57
NC(=O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681706	0	33	-1.0	-45.87	272.37	-0.70	-46.57
NC(=O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681706	1	33	-1.0	-45.89	272.42	-0.67	-46.56
O=C(C1=CC(=O)NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681707	0	32	-1.0	-42.11	269.25	2.06	-40.05
O=C(C1=CC(=O)NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681707	1	32	-1.0	-42.09	269.30	2.09	-40.00
O=C(CN1CCOC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681708	0	35	-1.0	-57.64	289.95	2.22	-55.42
O=C(CN1CCOC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681708	1	35	-1.0	-57.59	290.01	2.25	-55.34
O=C(CCCN1C=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681709	0	38	-1.0	-57.37	313.41	5.69	-51.68
O=C(CCCN1C=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681709	1	38	-1.0	-57.40	313.35	5.67	-51.73
O=C(CN1CCNC(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681710	0	39	-1.0	-56.25	306.88	-1.20	-57.45
O=C(CN1CCNC(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681710	1	39	-1.0	-56.24	306.93	-1.18	-57.42
CCCC=CC(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681711	0	40	-1.0	-44.99	315.14	3.20	-41.79
CCCC=CC(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681711	1	40	-1.0	-44.95	315.20	3.22	-41.73
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(Cl)=NN1	REAL250004681712	0	33	-1.0	-46.48	293.05	2.09	-44.39
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(Cl)=NN1	REAL250004681712	1	33	-1.0	-46.47	293.11	2.11	-44.36
CC1=NC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681713	0	35	-1.0	-52.17	292.11	1.05	-51.12
CC1=NC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681713	1	35	-1.0	-52.10	292.17	1.08	-51.02
O=C(CC1=CON=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681714	0	32	-1.0	-50.58	269.70	2.86	-47.72
O=C(CC1=CON=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681714	1	32	-1.0	-50.57	269.65	2.83	-47.74
O=C(C1=CC=NC2=CC=NN21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681715	0	35	-1.0	-51.48	296.61	3.36	-48.12
O=C(C1=CC=NC2=CC=NN21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681715	1	35	-1.0	-51.47	296.56	3.33	-48.14
O=CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004681716	0	32	-1.0	-44.90	284.94	3.29	-41.61
O=CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004681716	1	32	-1.0	-44.87	285.00	3.32	-41.55
O=C(C1=NC=CN=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681718	0	31	-1.0	-39.99	272.05	2.13	-37.86
O=C(C1=NC=CN=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681718	1	31	-1.0	-39.95	271.99	2.11	-37.84
O=C(C1=NC2=CC=NN2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681719	0	35	-1.0	-43.76	295.17	3.87	-39.89
O=C(C1=NC2=CC=NN2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681719	1	35	-1.0	-43.74	295.11	3.85	-39.89
CN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N(C)C1=O	REAL250004681720	0	37	-1.0	-46.89	308.30	3.32	-43.57
CN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N(C)C1=O	REAL250004681720	1	37	-1.0	-46.93	308.36	3.35	-43.58
CC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1C	REAL250004681721	0	36	-1.0	-45.80	287.05	3.31	-42.49
CC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1C	REAL250004681721	1	36	-1.0	-45.81	287.11	3.34	-42.47
NC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681722	0	34	-1.0	-57.83	282.50	-0.19	-58.02
NC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681722	1	34	-1.0	-57.79	282.56	-0.17	-57.96
CCOC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004681725	0	42	-1.0	-48.79	320.47	4.50	-44.29
CCOC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004681725	1	42	-1.0	-48.81	320.52	4.52	-44.29
CC(=O)N[C@@H](C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004681726	0	42	-1.0	-43.63	318.68	2.16	-41.47
CC(=O)N[C@@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004681726	1	42	-1.0	-43.69	318.74	2.18	-41.51
CC(C)[C@H](NC=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681727	0	39	-1.0	-41.11	300.56	1.53	-39.58
CC(C)[C@H](NC=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681727	1	39	-1.0	-41.12	300.62	1.55	-39.57
CC(=O)N1CCC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681728	0	40	-1.0	-59.97	311.78	4.34	-55.63
CC(=O)N1CCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681728	1	40	-1.0	-59.96	311.84	4.37	-55.59
CN(C)C(=O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681729	0	39	-1.0	-45.74	312.48	2.73	-43.01
CN(C)C(=O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681729	1	39	-1.0	-45.71	312.54	2.75	-42.96
CC1=CC=CC(O)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681730	0	37	-1.0	-46.65	304.55	2.35	-44.30
CC1=CC=CC(O)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681730	1	37	-1.0	-46.64	304.61	2.38	-44.26
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681731	0	37	-1.0	-45.71	306.53	5.02	-40.69
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681731	1	37	-1.0	-45.72	306.59	5.05	-40.67
NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681732	0	38	-1.0	-64.63	305.55	0.54	-64.09
NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681732	1	38	-1.0	-64.65	305.60	0.56	-64.09
O=C(C1=CN(C2CC2)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681733	0	37	-1.0	-48.28	301.73	5.92	-42.36
O=C(C1=CN(C2CC2)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681733	1	37	-1.0	-48.31	301.67	5.89	-42.42
CCC(NC(C)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681734	0	39	-1.0	-41.03	305.88	1.36	-39.67
CCC(NC(C)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681734	1	39	-1.0	-41.07	305.93	1.39	-39.68
O=C([C@H]1CCC(=O)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681735	0	33	-1.0	-57.13	269.63	3.63	-53.50
O=C([C@H]1CCC(=O)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681735	1	33	-1.0	-57.11	269.69	3.66	-53.45
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC2(CC2)C1	REAL250004681736	0	38	-1.0	-39.62	309.04	4.84	-34.78
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC2(CC2)C1	REAL250004681736	1	38	-1.0	-39.65	309.10	4.87	-34.78
CN1C(=O)OCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681737	0	35	-1.0	-53.63	282.59	1.55	-52.08
CN1C(=O)OCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681737	1	35	-1.0	-53.63	282.65	1.57	-52.06
O=C(C1=NC=C2C=CC=CN21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681738	0	36	-1.0	-47.17	294.61	5.82	-41.35
O=C(C1=NC=C2C=CC=CN21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681738	1	36	-1.0	-47.13	294.55	5.79	-41.34
CC(C)C1=NOC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681739	0	38	-1.0	-45.79	310.25	4.00	-41.79
CC(C)C1=NOC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681739	1	38	-1.0	-45.79	310.31	4.02	-41.77
CC1=CC(C)=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004681740	0	36	-1.0	-38.31	300.89	4.90	-33.41
CC1=CC(C)=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004681740	1	36	-1.0	-38.31	300.94	4.92	-33.39
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CC1CCCC2	REAL250004681741	0	40	-1.0	-46.78	302.85	5.26	-41.52
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CC1CCCC2	REAL250004681741	1	40	-1.0	-46.85	302.90	5.28	-41.57
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C(F)F)CCC1	REAL250004681742	0	36	-1.0	-39.01	283.57	3.96	-35.05
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C(F)F)CCC1	REAL250004681742	1	36	-1.0	-39.03	283.63	3.98	-35.05
O=C(N1CCCC(C2=N[N-]N=N2)C1)[C@]12CCC[C@H]1OCC2	REAL250004681743	0	41	-1.0	-47.53	301.94	3.03	-44.50
O=C(N1CCCC(C2=NN=N[N-]2)C1)[C@]12CCC[C@H]1OCC2	REAL250004681743	1	41	-1.0	-47.52	302.00	3.06	-44.46
CC1OC(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1C	REAL250004681744	0	43	-1.0	-43.69	316.03	3.57	-40.12
CC1OC(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1C	REAL250004681744	1	43	-1.0	-43.77	316.08	3.60	-40.17
CCOC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681745	0	39	-1.0	-44.73	296.87	2.99	-41.74
CCOC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681745	1	39	-1.0	-44.71	296.93	3.02	-41.69
O=C(C1=COC(C(F)F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681746	0	33	-1.0	-46.30	284.93	3.52	-42.78
O=C(C1=COC(C(F)F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681746	1	33	-1.0	-46.27	284.98	3.55	-42.72
O=C(C1CC(C2CC2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681747	0	40	-1.0	-46.51	314.16	5.89	-40.62
O=C(C1CC(C2CC2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681747	1	40	-1.0	-46.49	314.22	5.92	-40.57
O=C(CC1=CN=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681748	0	33	-1.0	-52.23	274.04	2.92	-49.31
O=C(CC1=CN=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681748	1	33	-1.0	-52.22	274.10	2.94	-49.28
CC(=C(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004681749	0	37	-1.0	-43.86	302.03	5.04	-38.82
CC(=C(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004681749	1	37	-1.0	-43.92	302.08	5.07	-38.85
O=C([C@@H]1CCC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681750	0	34	-1.0	-53.65	275.72	0.25	-53.40
O=C([C@@H]1CCC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681750	1	34	-1.0	-53.69	275.78	0.28	-53.41
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(F)CCOCC1	REAL250004681751	0	37	-1.0	-43.15	286.34	2.29	-40.86
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(F)CCOCC1	REAL250004681751	1	37	-1.0	-43.17	286.40	2.32	-40.85
CC1C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1C1CC1	REAL250004681752	0	40	-1.0	-46.36	310.05	5.82	-40.54
CC1C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1C1CC1	REAL250004681752	1	40	-1.0	-46.35	310.11	5.85	-40.50
O=C(C1CCCC12CC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681753	0	40	-1.0	-46.35	301.79	5.48	-40.87
O=C(C1CCCC12CC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681753	1	40	-1.0	-46.34	301.85	5.50	-40.84
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC2CCC1C2	REAL250004681754	0	43	-1.0	-48.30	306.93	5.23	-43.07
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC2CCC1C2	REAL250004681754	1	43	-1.0	-48.27	306.98	5.26	-43.01
CCC(C#N)(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681755	0	39	-1.0	-42.28	296.17	3.74	-38.54
CCC(C#N)(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681755	1	39	-1.0	-42.27	296.23	3.77	-38.50
CC(=O)N1CCC[C@@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681756	0	40	-1.0	-59.26	310.67	4.26	-55.00
CC(=O)N1CCC[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681756	1	40	-1.0	-59.28	310.72	4.28	-55.00
O=C(C1=CC=CN=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681757	0	31	-1.0	-45.66	259.86	2.09	-43.57
O=C(C1=CC=CN=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681757	1	31	-1.0	-45.64	259.80	2.06	-43.58
COC1=CC=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681758	0	36	-1.0	-44.87	294.41	3.61	-41.26
COC1=CC=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681758	1	36	-1.0	-44.86	294.35	3.59	-41.27
CC1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(C)O1	REAL250004681759	0	40	-1.0	-45.50	307.73	3.12	-42.38
CC1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(C)O1	REAL250004681759	1	40	-1.0	-45.51	307.79	3.14	-42.37
O=C(C1CC2CC1C1CC12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681760	0	41	-1.0	-47.05	294.75	5.38	-41.67
O=C(C1CC2CC1C1CC12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681760	1	41	-1.0	-47.01	294.80	5.40	-41.61
CCN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004681761	0	39	-1.0	-48.65	315.70	3.68	-44.97
CCN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004681761	1	39	-1.0	-48.63	315.76	3.71	-44.92
N#CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681762	0	36	-1.0	-51.82	310.54	3.98	-47.84
N#CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681762	1	36	-1.0	-51.82	310.48	3.95	-47.87
O=C(C1=C2N=CC=CN2C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681763	0	35	-1.0	-54.42	291.83	5.74	-48.68
O=C(C1=C2N=CC=CN2C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681763	1	35	-1.0	-54.40	291.78	5.71	-48.69
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C(C)(C)C	REAL250004681764	0	47	-1.0	-46.62	330.57	6.03	-40.59
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C(C)(C)C	REAL250004681764	1	47	-1.0	-46.64	330.63	6.06	-40.58
COCC=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681765	0	34	-1.0	-48.29	280.48	2.08	-46.21
COCC=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681765	1	34	-1.0	-48.30	280.53	2.10	-46.20
CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCNC1=O	REAL250004681766	0	40	-1.0	-55.11	299.36	0.57	-54.54
CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCNC1=O	REAL250004681766	1	40	-1.0	-55.14	299.42	0.60	-54.54
CC1=CN=C(F)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681767	0	35	-1.0	-50.24	294.19	3.32	-46.92
CC1=CN=C(F)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681767	1	35	-1.0	-50.26	294.13	3.29	-46.97
CC1=CC(F)=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681768	0	35	-1.0	-42.31	291.56	3.16	-39.15
CC1=CC(F)=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681768	1	35	-1.0	-42.34	291.61	3.18	-39.16
COC1=NSC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681769	0	33	-1.0	-49.00	287.22	0.58	-48.42
COC1=NSC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681769	1	33	-1.0	-48.98	287.17	0.55	-48.43
O=C(C=CC1=CC=CC(O)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681770	0	38	-1.0	-38.65	314.53	3.08	-35.57
O=C(C=CC1=CC=CC(O)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681770	1	38	-1.0	-38.70	314.58	3.10	-35.60
N#CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681771	0	31	-1.0	-38.82	271.27	2.97	-35.85
N#CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681771	1	31	-1.0	-38.80	271.33	3.00	-35.80
O=C(C1=CN(C(F)F)N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681772	0	33	-1.0	-45.95	285.60	2.36	-43.59
O=C(C1=CN(C(F)F)N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681772	1	33	-1.0	-45.90	285.54	2.34	-43.56
CCOCCCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681773	0	45	-1.0	-48.65	354.68	4.82	-43.83
CCOCCCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681773	1	45	-1.0	-48.67	354.74	4.85	-43.82
NC1=CC=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681774	0	34	-1.0	-46.94	283.09	0.63	-46.31
NC1=CC=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681774	1	34	-1.0	-46.95	283.03	0.60	-46.35
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCOC1	REAL250004681775	0	38	-1.0	-42.29	297.27	2.05	-40.24
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCOC1	REAL250004681775	1	38	-1.0	-42.27	297.33	2.07	-40.20
CC1=CON=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681776	0	32	-1.0	-45.16	264.74	2.97	-42.19
CC1=CON=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681776	1	32	-1.0	-45.14	264.68	2.95	-42.19
O=C(C1=CN2C=CN=C2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681777	0	35	-1.0	-47.98	296.13	5.75	-42.23
O=C(C1=CN2C=CN=C2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681777	1	35	-1.0	-47.95	296.07	5.72	-42.23
CC1CC1C1CC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681778	0	40	-1.0	-47.00	306.66	5.82	-41.18
CC1CC1C1CC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681778	1	40	-1.0	-47.02	306.72	5.85	-41.17
N#CCC1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681779	0	37	-1.0	-49.77	308.67	5.51	-44.26
N#CCC1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681779	1	37	-1.0	-49.80	308.73	5.53	-44.27
CCN1N=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1C	REAL250004681780	0	39	-1.0	-45.83	313.25	3.58	-42.25
CCN1N=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1C	REAL250004681780	1	39	-1.0	-45.83	313.30	3.60	-42.23
CC1(C#CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681781	0	35	-1.0	-45.12	295.35	5.18	-39.94
CC1(C#CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681781	1	35	-1.0	-45.16	295.40	5.20	-39.96
CN1CCCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681782	1	41	-1.0	-46.02	306.06	2.39	-43.63
CN1CCCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681782	1	41	-1.0	-45.98	306.12	2.42	-43.56
O=C(C1CC2(CSC2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681783	0	38	-1.0	-46.36	309.66	5.17	-41.19
O=C(C1CC2(CSC2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681783	1	38	-1.0	-46.38	309.72	5.19	-41.19
CC(C)C1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=NO1	REAL250004681784	0	38	-1.0	-42.50	308.96	4.14	-38.36
CC(C)C1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=NO1	REAL250004681784	1	38	-1.0	-42.47	309.01	4.17	-38.30
O=C(C1=C2N=CNC2=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681785	0	34	-1.0	-53.38	284.73	4.11	-49.27
O=C(C1=C2N=CNC2=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681785	1	34	-1.0	-53.36	284.79	4.14	-49.22
CC1(CCCC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681786	0	38	-1.0	-52.83	309.88	-0.12	-52.95
CC1(CCCC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681786	1	38	-1.0	-52.81	309.93	-0.10	-52.91
C=CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004681787	0	40	-1.0	-36.80	322.18	6.41	-30.39
C=CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004681787	1	40	-1.0	-36.82	322.24	6.44	-30.38
CN(C)C(=O)C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681788	0	37	-1.0	-43.49	302.84	2.47	-41.02
CN(C)C(=O)C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681788	1	37	-1.0	-43.44	302.90	2.49	-40.95
O=C(C1=CC=CN2N=CN=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681789	0	35	-1.0	-55.56	296.75	5.11	-50.45
O=C(C1=CC=CN2N=CN=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681789	1	35	-1.0	-55.62	296.69	5.09	-50.53
O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681790	0	41	-1.0	-51.33	302.24	4.25	-47.08
O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681790	1	41	-1.0	-51.37	302.30	4.28	-47.09
O=C(C1=CNC=C1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681791	0	38	-1.0	-52.41	306.89	4.47	-47.94
O=C(C1=CNC=C1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681791	1	38	-1.0	-52.39	306.95	4.49	-47.90
CNC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004681792	0	37	-1.0	-42.72	299.43	2.33	-40.39
CNC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004681792	1	37	-1.0	-42.77	299.37	2.30	-40.47
CN1CCC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1=O	REAL250004681793	0	40	-1.0	-61.98	315.62	4.34	-57.64
CN1CCC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1=O	REAL250004681793	1	40	-1.0	-61.99	315.68	4.37	-57.62
CCC1CCCC1(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681794	0	45	-1.0	-47.22	321.03	5.49	-41.73
CCC1CCCC1(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681794	1	45	-1.0	-47.27	321.09	5.51	-41.76
O=C(CC1=CC=C(F)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681795	0	35	-1.0	-52.54	294.58	3.90	-48.64
O=C(CC1=CC=C(F)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681795	1	35	-1.0	-52.49	294.63	3.93	-48.56
NC1=CC(F)=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681796	0	35	-1.0	-42.56	289.17	2.54	-40.02
NC1=CC(F)=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681796	1	35	-1.0	-42.57	289.23	2.56	-40.01
[N-]=[N+]=NC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1	REAL250004681797	0	35	-1.0	-43.39	298.92	2.20	-41.19
[N-]=[N+]=NC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1	REAL250004681797	1	35	-1.0	-43.40	298.97	2.23	-41.17
[N-]=[N+]=NC1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681798	0	35	-1.0	-38.32	298.33	2.26	-36.06
[N-]=[N+]=NC1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681798	1	35	-1.0	-38.33	298.39	2.29	-36.04
O=C(C1=CC=CN2N=CC=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681799	0	36	-1.0	-49.63	301.81	4.43	-45.20
O=C(C1=CC=CN2N=CC=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681799	1	36	-1.0	-49.62	301.75	4.41	-45.21
O=C(CO)NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681800	0	37	-1.0	-61.89	306.26	-1.32	-63.21
O=C(CO)NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681800	1	37	-1.0	-61.86	306.31	-1.30	-63.16
O=C(CC1CCNC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681801	0	37	-1.0	-61.05	293.48	2.14	-58.91
O=C(CC1CCNC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681801	1	37	-1.0	-61.09	293.54	2.16	-58.93
O=C(C1=CN=C2C=CNC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681802	0	36	-1.0	-45.48	296.37	2.48	-43.00
O=C(C1=CN=C2C=CNC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681802	1	36	-1.0	-45.56	296.43	2.51	-43.05
NC1=NN=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004681803	0	33	-1.0	-52.75	290.12	0.69	-52.06
NC1=NN=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004681803	1	33	-1.0	-52.72	290.18	0.72	-52.00
NC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004681804	0	34	-1.0	-45.63	280.61	1.45	-44.18
NC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004681804	1	34	-1.0	-45.64	280.55	1.43	-44.21
CCCC(CC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681805	0	41	-1.0	-45.89	313.52	5.03	-40.86
CCCC(CC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681805	1	41	-1.0	-45.94	313.58	5.06	-40.88
O=C(C1C2(CC2)C12CC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681806	0	38	-1.0	-46.47	309.37	6.15	-40.32
O=C(C1C2(CC2)C12CC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681806	1	38	-1.0	-46.51	309.42	6.17	-40.34
O=C(C1CCC=CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681807	0	40	-1.0	-46.06	303.12	5.30	-40.76
O=C(C1CCC=CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681807	1	40	-1.0	-46.05	303.18	5.33	-40.72
CCN1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1C	REAL250004681808	0	40	-1.0	-48.33	316.39	5.50	-42.83
CCN1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1C	REAL250004681808	1	40	-1.0	-48.36	316.45	5.53	-42.83
CC1=COC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681809	0	33	-1.0	-38.67	272.96	3.33	-35.34
CC1=COC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681809	1	33	-1.0	-38.67	273.02	3.36	-35.31
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC(F)(F)C1	REAL250004681810	0	36	-1.0	-50.20	285.69	3.97	-46.23
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC(F)(F)C1	REAL250004681810	1	36	-1.0	-50.21	285.75	3.99	-46.22
CC(C)OC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681811	0	43	-1.0	-43.93	326.95	3.87	-40.06
CC(C)OC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681811	1	43	-1.0	-43.95	327.00	3.89	-40.06
C[C@@]1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC(=O)N1	REAL250004681812	0	37	-1.0	-47.41	287.35	1.06	-46.35
C[C@@]1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC(=O)N1	REAL250004681812	1	37	-1.0	-47.43	287.41	1.09	-46.34
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681813	0	39	-1.0	-54.05	309.12	4.87	-49.18
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681813	1	39	-1.0	-54.02	309.18	4.90	-49.12
O=C(C=CC1=CSC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681814	0	34	-1.0	-37.88	293.57	4.89	-32.99
O=C(C=CC1=CSC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681814	1	34	-1.0	-37.91	293.63	4.92	-32.99
CCC1=NN(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681815	0	39	-1.0	-43.84	312.32	3.52	-40.32
CCC1=NN(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681815	1	39	-1.0	-43.86	312.38	3.54	-40.32
NC1=CC=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681816	0	34	-1.0	-42.02	279.85	1.35	-40.67
NC1=CC=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681816	1	34	-1.0	-42.02	279.91	1.38	-40.64
O=C(C[C@@H]1C[C@H]1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681817	0	40	-1.0	-46.70	319.17	6.26	-40.44
O=C(C[C@@H]1C[C@H]1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681817	1	40	-1.0	-46.70	319.22	6.28	-40.42
C=CC(C)(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681818	0	39	-1.0	-44.25	296.54	4.76	-39.49
C=CC(C)(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681818	1	39	-1.0	-44.23	296.60	4.78	-39.45
O=C(COC1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681819	0	34	-1.0	-50.44	279.64	3.60	-46.84
O=C(COC1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681819	1	34	-1.0	-50.45	279.69	3.62	-46.83
O=C(COC1=CC=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681820	0	36	-1.0	-49.28	301.14	2.81	-46.47
O=C(COC1=CC=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681820	1	36	-1.0	-49.34	301.08	2.79	-46.55
O=C(C1=CC=CC2=C1OCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681821	0	38	-1.0	-42.58	306.87	4.31	-38.27
O=C(C1=CC=CC2=C1OCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681821	1	38	-1.0	-42.55	306.93	4.34	-38.21
O=C(C1=CC(=O)C=CN1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681822	0	33	-1.0	-51.62	279.96	2.11	-49.51
O=C(C1=CC(=O)C=CN1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681822	1	33	-1.0	-51.61	280.02	2.13	-49.48
O=C(C1=CSN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681823	0	29	-1.0	-44.63	255.18	2.20	-42.43
O=C(C1=CSN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681823	1	29	-1.0	-44.61	255.12	2.18	-42.43
CC1=CN(C)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681824	0	37	-1.0	-50.89	300.12	4.74	-46.15
CC1=CN(C)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681824	1	37	-1.0	-50.87	300.18	4.76	-46.11
COC1=NC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681825	0	35	-1.0	-43.92	291.61	0.48	-43.44
COC1=NC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681825	1	35	-1.0	-43.90	291.55	0.46	-43.44
O=C(C1=CC=C(F)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681826	0	30	-1.0	-40.70	257.84	2.88	-37.82
O=C(C1=CC=C(F)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681826	1	30	-1.0	-40.71	257.90	2.91	-37.80
CC1COC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681827	0	37	-1.0	-50.02	288.02	3.52	-46.50
CC1COC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681827	1	37	-1.0	-49.97	288.08	3.55	-46.42
O=C([C@@H]1CCO[C@H]1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681828	0	41	-1.0	-45.95	318.09	3.89	-42.06
O=C([C@@H]1CCO[C@H]1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681828	1	41	-1.0	-45.92	318.15	3.91	-42.01
O=C(C1=CC=CC(O)=C1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681829	0	34	-1.0	-52.42	287.04	1.65	-50.77
O=C(C1=CC=CC(O)=C1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681829	1	34	-1.0	-52.40	287.09	1.68	-50.72
O=C(C1CCC(Cl)CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681830	0	39	-1.0	-35.55	311.89	5.39	-30.16
O=C(C1CCC(Cl)CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681830	1	39	-1.0	-35.58	311.95	5.41	-30.17
O=C(C1=CS(=O)CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681831	0	36	-1.0	-54.17	296.33	1.69	-52.48
O=C(C1=CS(=O)CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681831	1	36	-1.0	-54.13	296.39	1.71	-52.42
CN1C(=O)CCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681832	0	40	-1.0	-51.93	306.63	2.82	-49.11
CN1C(=O)CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681832	1	40	-1.0	-51.93	306.69	2.85	-49.08
CCN1CCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681833	0	38	-1.0	-43.42	283.91	0.59	-42.83
CCN1CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681833	1	38	-1.0	-43.39	283.97	0.61	-42.78
O=C(COC1=NSC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681834	0	33	-1.0	-47.62	290.91	1.84	-45.78
O=C(COC1=NSC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681834	1	33	-1.0	-47.62	290.86	1.81	-45.81
CCC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004681835	0	35	-1.0	-43.20	289.15	3.89	-39.31
CCC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004681835	1	35	-1.0	-43.21	289.20	3.92	-39.29
CC1(C)COC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681836	0	43	-1.0	-50.39	331.27	4.55	-45.84
CC1(C)COC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681836	1	43	-1.0	-50.36	331.33	4.57	-45.79
O=C(CCN1CCC(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681837	1	41	-1.0	-47.88	321.76	2.57	-45.31
O=C(C1=CC=NC(CO)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681838	0	36	-1.0	-48.62	295.49	0.10	-48.52
O=C(C1=CC=NC(CO)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681838	1	36	-1.0	-48.60	295.54	0.13	-48.47
CC1=CC=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1O	REAL250004681839	0	36	-1.0	-42.81	293.50	2.73	-40.08
CC1=CC=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1O	REAL250004681839	1	36	-1.0	-42.79	293.56	2.76	-40.03
O=C(CCCCCO)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681841	0	39	-1.0	-49.83	310.57	1.45	-48.38
O=C(CCCCCO)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681841	1	39	-1.0	-49.78	310.62	1.48	-48.30
CCCCC(O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681842	0	45	-1.0	-45.27	351.75	3.11	-42.16
CCCCC(O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681842	1	45	-1.0	-45.27	351.81	3.14	-42.13
C=C1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681843	0	40	-1.0	-45.86	308.74	5.32	-40.54
C=C1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681843	1	40	-1.0	-45.91	308.79	5.34	-40.57
O=C(C1CCC=CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681844	0	43	-1.0	-36.48	314.60	5.76	-30.72
O=C(C1CCC=CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681844	1	43	-1.0	-36.52	314.65	5.79	-30.73
O=C(C1=CC=NN1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681845	0	37	-1.0	-44.81	300.45	3.85	-40.96
O=C(C1=CC=NN1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681845	1	37	-1.0	-44.78	300.39	3.83	-40.95
CC1=CN=C(F)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681846	0	35	-1.0	-42.56	291.69	3.26	-39.30
CC1=CN=C(F)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681846	1	35	-1.0	-42.54	291.63	3.24	-39.30
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCCO1	REAL250004681847	0	40	-1.0	-50.54	304.81	3.16	-47.38
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCCO1	REAL250004681847	1	40	-1.0	-50.52	304.87	3.18	-47.34
NC1=NN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681848	0	33	-1.0	-53.89	281.39	1.14	-52.75
NC1=NN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681848	1	33	-1.0	-53.95	281.33	1.11	-52.84
O=C(C1=CC=NS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681849	0	29	-1.0	-38.19	253.85	2.06	-36.13
O=C(C1=CC=NS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681849	1	29	-1.0	-38.17	253.79	2.04	-36.13
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2CC2)CCC1	REAL250004681850	0	40	-1.0	-35.90	296.07	5.60	-30.30
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2CC2)CCC1	REAL250004681850	1	40	-1.0	-35.91	296.12	5.62	-30.29
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2CC2)CC1	REAL250004681851	0	37	-1.0	-35.73	277.45	4.77	-30.96
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2CC2)CC1	REAL250004681851	1	37	-1.0	-35.77	277.51	4.80	-30.97
COC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCSC1	REAL250004681852	0	38	-1.0	-45.61	300.46	3.04	-42.57
COC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCSC1	REAL250004681852	1	38	-1.0	-45.62	300.51	3.06	-42.56
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681853	0	36	-1.0	-54.42	296.21	4.71	-49.71
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681853	1	36	-1.0	-54.46	296.27	4.74	-49.72
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681854	0	41	-1.0	-49.31	308.40	3.45	-45.86
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681854	1	41	-1.0	-49.32	308.46	3.47	-45.85
O=C(CC(F)(F)C(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681855	0	32	-1.0	-54.02	278.84	3.67	-50.35
O=C(CC(F)(F)C(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681855	1	32	-1.0	-54.02	278.90	3.70	-50.32
NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681856	0	40	-1.0	-58.45	310.80	0.80	-57.65
NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681856	1	40	-1.0	-58.49	310.86	0.82	-57.67
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681857	0	40	-1.0	-45.19	305.61	5.30	-39.89
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681857	1	40	-1.0	-45.17	305.66	5.33	-39.84
C#CCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681858	0	32	-1.0	-50.44	284.99	4.36	-46.08
C#CCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681858	1	32	-1.0	-50.47	285.05	4.39	-46.08
O=C(C1=NC=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681859	0	31	-1.0	-43.47	261.96	2.31	-41.16
O=C(C1=NC=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681859	1	31	-1.0	-43.43	261.91	2.29	-41.14
N#CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004681860	0	31	-1.0	-54.00	281.31	3.89	-50.11
N#CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004681860	1	31	-1.0	-53.96	281.37	3.92	-50.04
O=C(C1C2CCC(=O)C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681861	0	36	-1.0	-46.77	282.11	3.85	-42.92
O=C(C1C2CCC(=O)C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681861	1	36	-1.0	-46.81	282.16	3.88	-42.93
CC1=NOC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681862	0	37	-1.0	-43.18	293.80	2.59	-40.59
CC1=NOC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681862	1	37	-1.0	-43.17	293.85	2.61	-40.56
CCOC1C(C)C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681863	0	40	-1.0	-50.35	313.36	4.01	-46.34
CCOC1C(C)C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681863	1	40	-1.0	-50.35	313.41	4.04	-46.31
O=C(CCN1C=NN=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681864	0	34	-1.0	-47.97	285.65	2.62	-45.35
O=C(CCN1C=NN=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681864	1	34	-1.0	-47.96	285.59	2.60	-45.36
NC1=CC=NN1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681865	0	35	-1.0	-52.04	290.14	1.62	-50.42
NC1=CC=NN1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681865	1	35	-1.0	-52.02	290.08	1.59	-50.43
O=C(CC1(O)CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681866	0	41	-1.0	-49.78	312.95	1.26	-48.52
O=C(CC1(O)CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681866	1	41	-1.0	-49.73	313.01	1.28	-48.45
O=C(C1=CC=C2NC=CC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681867	0	36	-1.0	-47.61	296.19	3.44	-44.17
O=C(C1=CC=C2NC=CC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681867	1	36	-1.0	-47.58	296.25	3.46	-44.12
O=C(N1CCCC(C2=N[N-]N=N2)C1)[C@]12C[C@H]1CCC2	REAL250004681868	0	37	-1.0	-46.81	289.30	4.82	-41.99
O=C(N1CCCC(C2=NN=N[N-]2)C1)[C@]12C[C@H]1CCC2	REAL250004681868	1	37	-1.0	-46.80	289.36	4.84	-41.96
CN1C=NC(C=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681869	0	37	-1.0	-46.97	308.02	5.37	-41.60
CN1C=NC(C=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681869	1	37	-1.0	-47.00	308.07	5.39	-41.61
O=C(CC1CC=CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681870	0	40	-1.0	-46.80	306.61	5.65	-41.15
O=C(CC1CC=CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681870	1	40	-1.0	-46.79	306.67	5.68	-41.11
CN1N=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1C=O	REAL250004681872	0	35	-1.0	-43.62	293.08	2.43	-41.19
CN1N=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1C=O	REAL250004681872	1	35	-1.0	-43.61	293.02	2.41	-41.20
O=C(C1CCC2(CC1)N=N2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681873	0	39	-1.0	-48.09	309.22	-0.53	-48.62
O=C(C1CCC2(CC1)N=N2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681873	1	39	-1.0	-48.07	309.28	-0.50	-48.57
O=C(CC1CCCC1(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681874	0	39	-1.0	-52.72	307.23	5.15	-47.57
O=C(CC1CCCC1(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681874	1	39	-1.0	-52.75	307.29	5.17	-47.58
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681875	0	43	-1.0	-45.90	320.32	6.06	-39.84
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681875	1	43	-1.0	-45.92	320.38	6.08	-39.84
C=C(CC(C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681876	0	39	-1.0	-45.02	306.07	4.87	-40.15
C=C(CC(C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681876	1	39	-1.0	-44.98	306.13	4.90	-40.08
O=CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004681877	0	34	-1.0	-47.82	288.19	3.21	-44.61
O=CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004681877	1	34	-1.0	-47.82	288.13	3.19	-44.63
CN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1C=O	REAL250004681878	0	36	-1.0	-48.65	298.46	3.57	-45.08
CN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1C=O	REAL250004681878	1	36	-1.0	-48.66	298.52	3.60	-45.06
O=CC1=CN=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681879	0	34	-1.0	-51.70	288.83	2.33	-49.37
O=CC1=CN=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681879	1	34	-1.0	-51.67	288.77	2.31	-49.36
CC(C)N1C=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681880	0	39	-1.0	-44.10	308.93	5.22	-38.88
CC(C)N1C=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681880	1	39	-1.0	-44.12	308.87	5.20	-38.92
CC1=CC=C(C#N)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681881	0	37	-1.0	-45.81	308.84	5.44	-40.37
CC1=CC=C(C#N)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681881	1	37	-1.0	-45.79	308.90	5.47	-40.32
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CCC1	REAL250004681882	0	37	-1.0	-45.77	281.91	4.28	-41.49
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CCC1	REAL250004681882	1	37	-1.0	-45.80	281.97	4.30	-41.50
CCCCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681883	0	42	-1.0	-47.07	327.73	5.78	-41.29
CCCCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681883	1	42	-1.0	-47.07	327.79	5.81	-41.26
O=C(C1=C2C=CC=CC2=NO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681884	0	35	-1.0	-43.28	291.67	4.18	-39.10
O=C(C1=C2C=CC=CC2=NO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681884	1	35	-1.0	-43.29	291.61	4.15	-39.14
O=C(C1=CC=C2OC=NC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681885	0	35	-1.0	-41.63	292.25	1.36	-40.27
O=C(C1=CC=C2OC=NC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681885	1	35	-1.0	-41.63	292.19	1.34	-40.29
CCC[C@H](O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681886	0	36	-1.0	-45.37	283.32	1.67	-43.70
CCC[C@H](O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681886	1	36	-1.0	-45.42	283.38	1.70	-43.72
O=C(N1CCCC(C2=N[N-]N=N2)C1)C(F)(F)CO	REAL250004681887	0	30	-1.0	-40.03	254.74	-0.37	-40.40
O=C(N1CCCC(C2=NN=N[N-]2)C1)C(F)(F)CO	REAL250004681887	1	30	-1.0	-40.05	254.80	-0.35	-40.40
CC1=NNC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681888	0	39	-1.0	-46.71	317.90	3.17	-43.54
CC1=NNC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681888	1	39	-1.0	-46.70	317.96	3.20	-43.50
O=C(C1=CC2=NNC=C2N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681889	0	35	-1.0	-44.17	290.44	1.39	-42.78
O=C(C1=CC2=NNC=C2N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681889	1	35	-1.0	-44.15	290.49	1.41	-42.74
O=C(C1=CC=C(CO)N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681890	0	36	-1.0	-46.06	295.47	0.09	-45.97
O=C(C1=CC=C(CO)N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681890	1	36	-1.0	-46.05	295.53	0.12	-45.93
CC(C)[C@H](NC(N)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681891	0	41	-1.0	-43.85	308.23	-1.34	-45.19
CC(C)[C@H](NC(N)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681891	1	41	-1.0	-43.92	308.29	-1.31	-45.23
C=C(CCC(=O)OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681892	0	39	-1.0	-41.62	313.91	3.97	-37.65
C=C(CCC(=O)OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681892	1	39	-1.0	-41.65	313.97	4.00	-37.65
CCOC=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681894	0	34	-1.0	-39.40	280.20	2.66	-36.74
CCOC=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681894	1	34	-1.0	-39.39	280.26	2.68	-36.71
CN1C=CN=C1CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681895	0	39	-1.0	-48.97	316.61	4.59	-44.38
CN1C=CN=C1CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681895	1	39	-1.0	-48.99	316.67	4.62	-44.37
O=C(C1=CN(CCO)N=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681896	0	37	-1.0	-49.31	305.20	-0.31	-49.62
O=C(C1=CN(CCO)N=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681896	1	37	-1.0	-49.32	305.14	-0.34	-49.66
CC1=COC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004681897	0	32	-1.0	-40.46	267.97	-0.12	-40.58
CC1=COC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004681897	1	32	-1.0	-40.46	268.03	-0.10	-40.56
CCC(C)(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681898	0	36	-1.0	-37.28	276.67	0.62	-36.66
CCC(C)(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681898	1	36	-1.0	-37.25	276.73	0.65	-36.60
CC(C)(C)CC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681899	0	47	-1.0	-46.27	313.45	5.71	-40.56
CC(C)(C)CC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681899	1	47	-1.0	-46.28	313.51	5.73	-40.55
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C(C=O)O1	REAL250004681900	0	35	-1.0	-45.04	295.52	3.14	-41.90
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C(C=O)O1	REAL250004681900	1	35	-1.0	-45.07	295.57	3.16	-41.91
O=C(C1=CC2=CNC=CC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681901	0	36	-1.0	-65.06	296.71	3.52	-61.54
O=C(C1=CC2=CNC=CC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681901	1	36	-1.0	-65.04	296.77	3.54	-61.50
C=CC(CC)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681902	0	39	-1.0	-46.35	306.76	5.06	-41.29
C=CC(CC)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681902	1	39	-1.0	-46.34	306.82	5.09	-41.25
O=C(C1=CC2=CC=CN2C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681903	0	36	-1.0	-41.99	296.41	6.79	-35.20
O=C(C1=CC2=CC=CN2C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681903	1	36	-1.0	-41.97	296.35	6.76	-35.21
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681904	0	39	-1.0	-45.50	322.13	4.81	-40.69
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681904	1	39	-1.0	-45.56	322.18	4.83	-40.73
O=C(C1=CC2=NC=CC=C2O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681905	0	35	-1.0	-46.30	293.33	3.36	-42.94
O=C(C1=CC2=NC=CC=C2O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681905	1	35	-1.0	-46.29	293.27	3.34	-42.95
CC1=CC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004681906	0	38	-1.0	-46.55	312.97	4.36	-42.19
CC1=CC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004681906	1	38	-1.0	-46.56	313.03	4.38	-42.18
CCN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681908	0	35	-1.0	-46.68	289.85	2.24	-44.44
CCN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681908	1	35	-1.0	-46.66	289.79	2.21	-44.45
CC[C@@H]1OCC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681909	0	40	-1.0	-45.23	308.69	3.15	-42.08
CC[C@@H]1OCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681909	1	40	-1.0	-45.22	308.74	3.18	-42.04
CC1=CC=CC=C1C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681910	0	42	-1.0	-47.23	323.58	6.23	-41.00
CC1=CC=CC=C1C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681910	1	42	-1.0	-47.20	323.64	6.25	-40.95
COC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004681911	0	35	-1.0	-38.26	291.77	1.82	-36.44
COC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004681911	1	35	-1.0	-38.20	291.72	1.80	-36.40
O=C([C@@H]1CSCC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681912	0	35	-1.0	-47.69	290.78	0.93	-46.76
O=C([C@@H]1CSCC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681912	1	35	-1.0	-47.68	290.84	0.95	-46.73
CC(C)(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004681914	0	38	-1.0	-45.70	297.86	4.53	-41.17
CC(C)(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004681914	1	38	-1.0	-45.65	297.92	4.56	-41.09
CN1C(=O)CC[C@@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681915	0	37	-1.0	-52.60	292.35	2.32	-50.28
CN1C(=O)CC[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681915	1	37	-1.0	-52.60	292.40	2.34	-50.26
O=C(C1CCCCC1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681916	0	39	-1.0	-48.04	301.63	4.94	-43.10
O=C(C1CCCCC1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681916	1	39	-1.0	-48.03	301.69	4.97	-43.06
CC1(C)C(C)(C)C1(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681917	0	45	-1.0	-46.16	319.73	5.17	-40.99
CC1(C)C(C)(C)C1(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681917	1	45	-1.0	-46.21	319.79	5.20	-41.01
CC1=CN=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004681918	0	38	-1.0	-47.29	310.66	3.88	-43.41
CC1=CN=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004681918	1	38	-1.0	-47.30	310.60	3.85	-43.45
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC=CC1	REAL250004681919	0	37	-1.0	-46.32	278.58	4.24	-42.08
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC=CC1	REAL250004681919	1	37	-1.0	-46.36	278.64	4.26	-42.10
CC(C)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)COC1	REAL250004681920	0	40	-1.0	-48.88	289.34	2.29	-46.59
CC(C)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)COC1	REAL250004681920	1	40	-1.0	-48.90	289.40	2.32	-46.58
O=C(C1=C2C=COC2=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681921	0	35	-1.0	-43.29	293.12	3.75	-39.54
O=C(C1=C2C=COC2=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681921	1	35	-1.0	-43.29	293.06	3.72	-39.57
CC1=CN=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004681922	0	38	-1.0	-41.77	303.11	4.71	-37.06
CC1=CN=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004681922	1	38	-1.0	-41.76	303.16	4.73	-37.03
O=C(C1CCC2=CNN=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681923	0	37	-1.0	-46.06	291.67	2.82	-43.24
O=C(C1CCC2=CNN=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681923	1	37	-1.0	-46.04	291.73	2.85	-43.19
O=C(CC1CCCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681924	0	43	-1.0	-46.20	319.85	4.00	-42.20
O=C(CC1CCCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681924	1	43	-1.0	-46.16	319.91	4.02	-42.14
C=CCN1C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004681925	0	37	-1.0	-49.54	306.57	3.59	-45.95
C=CCN1C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004681925	1	37	-1.0	-49.50	306.51	3.56	-45.94
CC1CCC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681926	0	45	-1.0	-47.30	320.17	5.37	-41.93
CC1CCC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681926	1	45	-1.0	-47.34	320.22	5.39	-41.95
CC(C)CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)COC1	REAL250004681927	0	43	-1.0	-49.45	318.71	2.91	-46.54
CC(C)CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)COC1	REAL250004681927	1	43	-1.0	-49.41	318.77	2.94	-46.47
CN1C=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004681928	0	35	-1.0	-60.39	290.70	1.98	-58.41
CN1C=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004681928	1	35	-1.0	-60.41	290.76	2.01	-58.40
CC1=NOC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681929	0	38	-1.0	-46.75	313.02	4.42	-42.33
CC1=NOC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681929	1	38	-1.0	-46.73	313.08	4.45	-42.28
CC1(C)C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004681930	0	45	-1.0	-46.74	337.61	6.09	-40.65
CC1(C)C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004681930	1	45	-1.0	-46.75	337.67	6.12	-40.63
NC1=CC=C(F)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681931	0	35	-1.0	-42.95	289.38	2.54	-40.41
NC1=CC=C(F)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681931	1	35	-1.0	-42.99	289.44	2.56	-40.43
O=C(CC1=CN=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681932	0	34	-1.0	-50.61	284.39	3.49	-47.12
O=C(CC1=CN=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681932	1	34	-1.0	-50.61	284.33	3.46	-47.15
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN=N1	REAL250004681933	0	34	-1.0	-40.48	280.54	2.09	-38.39
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN=N1	REAL250004681933	1	34	-1.0	-40.46	280.59	2.12	-38.34
O=C(C1=CN2C=CN=CC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681934	0	35	-1.0	-45.14	292.50	4.07	-41.07
O=C(C1=CN2C=CN=CC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681934	1	35	-1.0	-45.10	292.45	4.04	-41.06
CC[C@H](C)[C@H](O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681935	0	39	-1.0	-44.79	289.36	2.19	-42.60
CC[C@H](C)[C@H](O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681935	1	39	-1.0	-44.81	289.42	2.21	-42.60
CC(C)CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004681936	0	47	-1.0	-45.91	338.55	6.12	-39.79
CC(C)CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004681936	1	47	-1.0	-45.91	338.60	6.14	-39.77
O=C(C1=CC=C(F)C(O)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681937	0	34	-1.0	-45.91	287.71	1.66	-44.25
O=C(C1=CC=C(F)C(O)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681937	1	34	-1.0	-45.96	287.77	1.69	-44.27
CN1C=CC2=C1C=C(C(=O)N1CCCC(C3=N[N-]N=N3)C1)N2	REAL250004681940	0	38	-1.0	-47.79	307.89	4.45	-43.34
CN1C=CC2=C1C=C(C(=O)N1CCCC(C3=NN=N[N-]3)C1)N2	REAL250004681940	1	38	-1.0	-47.80	307.95	4.47	-43.33
C[C@@H](C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=NN=N1	REAL250004681942	0	34	-1.0	-41.18	279.54	2.08	-39.10
C[C@@H](C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=NN=N1	REAL250004681942	1	34	-1.0	-41.17	279.48	2.06	-39.11
CNC(=O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681943	0	36	-1.0	-45.91	294.30	0.79	-45.12
CNC(=O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681943	1	36	-1.0	-45.96	294.36	0.81	-45.15
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC(F)(F)C1	REAL250004681944	0	39	-1.0	-48.12	300.84	4.53	-43.59
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC(F)(F)C1	REAL250004681944	1	39	-1.0	-48.11	300.89	4.55	-43.56
C#CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC=CCC1	REAL250004681945	0	42	-1.0	-49.68	318.04	5.80	-43.88
C#CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC=CCC1	REAL250004681945	1	42	-1.0	-49.67	318.09	5.83	-43.84
C=C(F)C1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004681946	0	40	-1.0	-48.04	311.05	5.30	-42.74
C=C(F)C1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004681946	1	40	-1.0	-48.06	311.11	5.33	-42.73
O=C(CC(O)C1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681947	0	43	-1.0	-50.14	329.03	3.41	-46.73
O=C(CC(O)C1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681947	1	43	-1.0	-50.14	329.09	3.43	-46.71
CC1(OCC(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004681948	0	43	-1.0	-49.27	328.29	5.27	-44.00
CC1(OCC(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004681948	1	43	-1.0	-49.26	328.35	5.29	-43.97
O=C(CCC1CC(F)(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681949	0	39	-1.0	-47.43	317.67	5.49	-41.94
O=C(CCC1CC(F)(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681949	1	39	-1.0	-47.42	317.73	5.51	-41.91
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1F	REAL250004681950	0	35	-1.0	-44.92	291.57	4.07	-40.85
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1F	REAL250004681950	1	35	-1.0	-44.94	291.52	4.04	-40.90
O=C([C@@H]1[C@H]2CCCO[C@H]21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681951	0	38	-1.0	-44.70	295.89	3.25	-41.45
O=C([C@@H]1[C@H]2CCCO[C@H]21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681951	1	38	-1.0	-44.72	295.95	3.28	-41.44
CC1(C)CC1CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681952	0	42	-1.0	-46.18	327.82	5.95	-40.23
CC1(C)CC1CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681952	1	42	-1.0	-46.21	327.88	5.97	-40.24
CC1(C)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCO1	REAL250004681953	0	43	-1.0	-47.04	320.98	3.62	-43.42
CC1(C)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCO1	REAL250004681953	1	43	-1.0	-47.09	321.03	3.64	-43.45
O=C([C@@H]1CCC[C@H]1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681954	0	43	-1.0	-46.71	322.54	6.17	-40.54
O=C([C@@H]1CCC[C@H]1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681954	1	43	-1.0	-46.73	322.59	6.20	-40.53
COC1CCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681955	0	40	-1.0	-37.43	310.01	3.30	-34.13
COC1CCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681955	1	40	-1.0	-37.42	310.07	3.32	-34.10
O=C(C1CC2CCCC21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681956	0	40	-1.0	-44.83	290.68	5.32	-39.51
O=C(C1CC2CCCC21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681956	1	40	-1.0	-44.84	290.74	5.35	-39.49
COC(=O)[C@H]1C[C@@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681957	0	39	-1.0	-54.49	315.34	4.33	-50.16
COC(=O)[C@H]1C[C@@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681957	1	39	-1.0	-54.51	315.40	4.36	-50.15
CCC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CS1	REAL250004681958	0	35	-1.0	-45.89	297.64	3.68	-42.21
CCC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CS1	REAL250004681958	1	35	-1.0	-45.89	297.70	3.71	-42.18
O=C(C1=NNC=C1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681959	0	37	-1.0	-42.95	298.44	3.60	-39.35
O=C(C1=NNC=C1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681959	1	37	-1.0	-42.96	298.50	3.63	-39.33
O=C(C1CCC2CC2CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681960	0	43	-1.0	-45.94	320.55	6.06	-39.88
O=C(C1CCC2CC2CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681960	1	43	-1.0	-45.94	320.61	6.08	-39.86
O=C(CC1CCC=CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681961	0	43	-1.0	-45.97	320.79	6.13	-39.84
O=C(CC1CCC=CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681961	1	43	-1.0	-46.02	320.85	6.15	-39.87
O=C(C1=CCCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681962	0	38	-1.0	-37.76	286.99	2.71	-35.05
O=C(C1=CCCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681962	1	38	-1.0	-37.70	287.05	2.74	-34.96
CC1(C)CCC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681963	0	43	-1.0	-45.63	326.16	5.75	-39.88
CC1(C)CCC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681963	1	43	-1.0	-45.64	326.22	5.77	-39.87
O=C(C=CC1=CC=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681964	0	36	-1.0	-40.78	298.38	4.17	-36.61
O=C(C=CC1=CC=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681964	1	36	-1.0	-40.75	298.44	4.19	-36.56
O=C(C1=CC=C(C2CC2)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681965	0	37	-1.0	-43.77	304.66	5.11	-38.66
O=C(C1=CC=C(C2CC2)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681965	1	37	-1.0	-43.73	304.72	5.14	-38.59
CC1(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681966	0	39	-1.0	-46.17	304.15	5.17	-41.00
CC1(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681966	1	39	-1.0	-46.12	304.21	5.20	-40.92
O=CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004681967	0	32	-1.0	-49.79	275.23	2.91	-46.88
O=CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004681967	1	32	-1.0	-49.82	275.28	2.93	-46.89
NC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004681968	0	31	-1.0	-38.47	261.46	-2.35	-40.82
NC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004681968	1	31	-1.0	-38.44	261.41	-2.38	-40.82
O=C(C1CCC1F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681969	0	33	-1.0	-51.10	264.84	3.80	-47.30
O=C(C1CCC1F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681969	1	33	-1.0	-51.06	264.90	3.82	-47.24
O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681970	0	41	-1.0	-46.39	309.40	6.02	-40.37
O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681970	1	41	-1.0	-46.38	309.46	6.04	-40.34
CC1CC2CC2CC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681971	0	43	-1.0	-45.23	320.07	6.04	-39.19
CC1CC2CC2CC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681971	1	43	-1.0	-45.23	320.13	6.07	-39.16
CCCC1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681972	0	42	-1.0	-45.54	328.70	6.57	-38.97
CCCC1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681972	1	42	-1.0	-45.52	328.76	6.60	-38.92
CN1C=CC(=O)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681973	0	36	-1.0	-66.94	300.95	3.83	-63.11
CN1C=CC(=O)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681973	1	36	-1.0	-66.92	301.01	3.86	-63.06
CCC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN1	REAL250004681974	0	36	-1.0	-48.15	293.12	3.29	-44.86
CCC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN1	REAL250004681974	1	36	-1.0	-48.13	293.18	3.31	-44.82
O=C(C=CC1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681975	0	37	-1.0	-38.27	303.51	5.93	-32.34
O=C(C=CC1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681975	1	37	-1.0	-38.28	303.56	5.95	-32.33
O=C(C1=CC=CC(F)=C1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681976	1	34	-1.0	-50.29	287.22	1.94	-48.35
O=C(C1=CC=CC(F)=C1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681976	1	34	-1.0	-50.25	287.28	1.97	-48.28
CC1=CC=CC(C(=O)C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681977	0	38	-1.0	-43.98	318.11	5.09	-38.89
CC1=CC=CC(C(=O)C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681977	1	38	-1.0	-43.95	318.17	5.11	-38.84
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681978	0	43	-1.0	-46.14	314.50	6.01	-40.13
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681978	1	43	-1.0	-46.14	314.56	6.03	-40.11
O=C(C1=NC2=CNN=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681979	0	35	-1.0	-41.37	291.03	2.07	-39.30
O=C(C1=NC2=CNN=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681979	1	35	-1.0	-41.37	291.08	2.10	-39.27
O=C(C1=CC=C(CO)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681980	0	36	-1.0	-43.87	297.30	0.85	-43.02
O=C(C1=CC=C(CO)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681980	1	36	-1.0	-43.84	297.25	0.83	-43.01
CC1=NOC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681981	0	35	-1.0	-50.89	291.48	3.43	-47.46
CC1=NOC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681981	1	35	-1.0	-50.87	291.54	3.45	-47.42
CCN1C(=O)NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681982	0	37	-1.0	-46.63	307.76	2.21	-44.42
CCN1C(=O)NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681982	1	37	-1.0	-46.60	307.82	2.24	-44.36
CNC1=NC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681983	0	37	-1.0	-45.40	299.41	2.81	-42.59
CNC1=NC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681983	1	37	-1.0	-45.38	299.47	2.84	-42.54
COC1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004681984	0	37	-1.0	-48.94	294.64	2.75	-46.19
COC1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004681984	1	37	-1.0	-48.95	294.69	2.78	-46.17
O=C(CC1CCC2CC2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681985	0	43	-1.0	-46.33	322.19	6.34	-39.99
O=C(CC1CCC2CC2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681985	1	43	-1.0	-46.32	322.24	6.36	-39.96
CC1=NSC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681986	0	32	-1.0	-42.87	275.49	2.63	-40.24
CC1=NSC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681986	1	32	-1.0	-42.85	275.55	2.66	-40.19
C#CC1(O)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004681987	0	36	-1.0	-48.11	298.20	1.37	-46.74
C#CC1(O)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004681987	1	36	-1.0	-48.16	298.25	1.40	-46.76
O=C(C1=C2C=CC=CN2C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681988	0	36	-1.0	-49.10	295.49	6.65	-42.45
O=C(C1=C2C=CC=CN2C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681988	1	36	-1.0	-49.09	295.43	6.63	-42.46
CCOCCOCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681990	0	43	-1.0	-46.11	345.69	2.74	-43.37
CCOCCOCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681990	1	43	-1.0	-46.14	345.75	2.76	-43.38
O=C([C@@H]1C[C@H]1CF)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681991	0	33	-1.0	-48.96	272.61	4.00	-44.96
O=C([C@@H]1C[C@H]1CF)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681991	1	33	-1.0	-48.95	272.68	4.03	-44.92
O=C([C@@H]1C[C@H]1C1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681992	0	41	-1.0	-44.65	320.65	4.32	-40.33
O=C([C@@H]1C[C@H]1C1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681992	1	41	-1.0	-44.63	320.71	4.35	-40.28
CC(C)(CF)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681993	0	35	-1.0	-43.21	269.47	3.22	-39.99
CC(C)(CF)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681993	1	35	-1.0	-43.22	269.52	3.25	-39.97
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCNC(=O)C1	REAL250004681994	0	40	-1.0	-55.99	299.07	0.78	-55.21
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCNC(=O)C1	REAL250004681994	1	40	-1.0	-55.99	299.13	0.81	-55.18
CC1=CSC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004681995	0	36	-1.0	-47.23	306.57	5.23	-42.00
CC1=CSC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004681995	1	36	-1.0	-47.23	306.63	5.26	-41.97
O=C(C#CC1CCCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681996	0	39	-1.0	-44.56	317.29	4.02	-40.54
O=C(C#CC1CCCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681996	1	39	-1.0	-44.57	317.34	4.04	-40.53
O=C(C1CC=CCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681998	0	35	-1.0	-48.55	276.08	3.48	-45.07
O=C(C1CC=CCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681998	1	35	-1.0	-48.56	276.14	3.51	-45.05
O=C(CC1CC(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004681999	0	36	-1.0	-50.46	289.11	4.61	-45.85
O=C(CC1CC(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004681999	1	36	-1.0	-50.45	289.17	4.64	-45.81
O=C(C1CC2(CC2(F)F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682000	0	37	-1.0	-45.92	306.24	5.22	-40.70
O=C(C1CC2(CC2(F)F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682000	1	37	-1.0	-45.87	306.30	5.25	-40.62
O=C(C1=CN2N=CN=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682001	0	35	-1.0	-38.80	289.57	4.83	-33.97
O=C(C1=CN2N=CN=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682001	1	35	-1.0	-38.80	289.52	4.80	-34.00
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)NC(C=O)=C1	REAL250004682002	0	36	-1.0	-43.52	299.53	2.96	-40.56
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)NC(C=O)=C1	REAL250004682002	1	36	-1.0	-43.53	299.59	2.98	-40.55
O=C(C1CCS1(=O)=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682003	0	33	-1.0	-54.68	279.10	-0.31	-54.99
O=C(C1CCS1(=O)=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682003	1	33	-1.0	-54.67	279.16	-0.28	-54.95
O=C(CC(O)C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682004	0	37	-1.0	-49.80	294.23	2.55	-47.25
O=C(CC(O)C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682004	1	37	-1.0	-49.85	294.28	2.57	-47.28
CC1=NSC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1N	REAL250004682005	0	34	-1.0	-40.11	288.03	0.72	-39.39
CC1=NSC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1N	REAL250004682005	1	34	-1.0	-40.12	288.09	0.74	-39.38
O=C(C1=CC=CC=C1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682006	0	40	-1.0	-47.38	316.22	6.47	-40.91
O=C(C1=CC=CC=C1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682006	1	40	-1.0	-47.37	316.28	6.49	-40.88
O=C(C=CC1=NC=CS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682007	0	33	-1.0	-44.82	291.13	3.28	-41.54
O=C(C=CC1=NC=CS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682007	1	33	-1.0	-44.80	291.19	3.30	-41.50
COC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004682008	0	34	-1.0	-50.61	291.76	2.91	-47.70
COC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004682008	1	34	-1.0	-50.66	291.81	2.94	-47.72
O=C(C1C(F)(F)C12CCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682009	0	37	-1.0	-45.36	302.86	5.28	-40.08
O=C(C1C(F)(F)C12CCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682009	1	37	-1.0	-45.34	302.92	5.30	-40.04
C=C(C)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682010	0	39	-1.0	-46.85	312.11	5.24	-41.61
C=C(C)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682010	1	39	-1.0	-46.84	312.16	5.27	-41.57
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC=CC1	REAL250004682011	0	35	-1.0	-42.63	281.36	3.82	-38.81
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC=CC1	REAL250004682011	1	35	-1.0	-42.65	281.42	3.84	-38.81
CCCC(C(=O)OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682012	0	41	-1.0	-48.35	326.10	4.48	-43.87
CCCC(C(=O)OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682012	1	41	-1.0	-48.35	326.16	4.51	-43.84
O=C(CCC[N+](=O)[O-])N1CCCC(C2=N[N-]N=N2)C1	REAL250004682013	0	34	-1.0	-53.44	285.29	3.64	-49.80
O=C(CCC[N+](=O)[O-])N1CCCC(C2=NN=N[N-]2)C1	REAL250004682013	1	34	-1.0	-53.45	285.35	3.67	-49.78
CC1(C)C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682014	0	37	-1.0	-46.67	292.22	4.69	-41.98
CC1(C)C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682014	1	37	-1.0	-46.63	292.28	4.71	-41.92
O=C(C#CC1CCCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682015	0	41	-1.0	-44.23	326.35	6.40	-37.83
O=C(C#CC1CCCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682015	1	41	-1.0	-44.17	326.41	6.42	-37.75
O=C(C1=NNC=C1Cl)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682016	0	30	-1.0	-48.63	265.08	2.00	-46.63
O=C(C1=NNC=C1Cl)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682016	1	30	-1.0	-48.58	265.13	2.02	-46.56
O=C(C(O)C1(O)CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682017	0	38	-1.0	-42.41	288.02	0.28	-42.13
O=C(C(O)C1(O)CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682017	1	38	-1.0	-42.40	288.08	0.30	-42.10
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(CO)CCCO1	REAL250004682018	0	38	-1.0	-45.93	287.04	0.10	-45.83
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(CO)CCCO1	REAL250004682018	1	38	-1.0	-45.91	287.10	0.12	-45.79
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(CO)CCC1	REAL250004682020	0	37	-1.0	-39.39	281.60	1.02	-38.37
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(CO)CCC1	REAL250004682020	1	37	-1.0	-39.36	281.66	1.05	-38.31
CC(O)C(F)(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682021	0	33	-1.0	-39.99	274.16	0.76	-39.23
CC(O)C(F)(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682021	1	33	-1.0	-40.04	274.21	0.79	-39.25
CC(CN1C=CN=C1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682022	0	39	-1.0	-45.21	312.43	5.40	-39.81
CC(CN1C=CN=C1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682022	1	39	-1.0	-45.23	312.48	5.42	-39.81
O=C(N1CC2=CC=CC=C2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682023	0	39	-1.0	-47.49	306.83	5.11	-42.38
O=C(N1CC2=CC=CC=C2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682023	1	39	-1.0	-47.44	306.88	5.13	-42.31
CC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCCO1	REAL250004682024	0	43	-1.0	-38.30	312.76	3.85	-34.45
CC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCCO1	REAL250004682024	1	43	-1.0	-38.27	312.82	3.88	-34.39
CCC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004682025	0	41	-1.0	-46.36	300.88	4.51	-41.85
CCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004682025	1	41	-1.0	-46.39	300.93	4.54	-41.85
O=C(C1=CC=CC2=CC=NN21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682026	0	36	-1.0	-53.38	301.93	4.22	-49.16
O=C(C1=CC=CC2=CC=NN21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682026	1	36	-1.0	-53.47	301.88	4.19	-49.28
O=C(C1=COC2=C1COC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682027	0	35	-1.0	-48.54	287.98	2.01	-46.53
O=C(C1=COC2=C1COC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682027	1	35	-1.0	-48.53	288.03	2.03	-46.50
C=CCC1=CC=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682028	0	40	-1.0	-45.98	322.21	6.35	-39.63
C=CCC1=CC=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682028	1	40	-1.0	-45.99	322.27	6.38	-39.61
N#CC1=CN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004682029	0	34	-1.0	-56.51	296.21	3.32	-53.19
N#CC1=CN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004682029	1	34	-1.0	-56.50	296.16	3.29	-53.21
O=C(CCC1=CON=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682030	0	35	-1.0	-47.21	291.13	3.68	-43.53
O=C(CCC1=CON=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682030	1	35	-1.0	-47.21	291.08	3.65	-43.56
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004682031	0	36	-1.0	-48.84	292.09	3.30	-45.54
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004682031	1	36	-1.0	-48.84	292.14	3.33	-45.51
O=C(C1C2CCOCC21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682032	0	38	-1.0	-49.49	287.34	4.56	-44.93
O=C(C1C2CCOCC21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682032	1	38	-1.0	-49.47	287.39	4.59	-44.88
O=C([C@@H]1C[C@H]1C1=CC=NC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682033	0	39	-1.0	-47.82	317.11	5.00	-42.82
O=C([C@@H]1C[C@H]1C1=CC=NC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682033	1	39	-1.0	-47.82	317.17	5.02	-42.80
O=C(N1CCCC(C2=N[N-]N=N2)C1)C(F)(F)CC1CC1	REAL250004682034	0	36	-1.0	-37.39	296.07	4.79	-32.60
O=C(N1CCCC(C2=NN=N[N-]2)C1)C(F)(F)CC1CC1	REAL250004682034	1	36	-1.0	-37.42	296.12	4.82	-32.60
O=C(C#CC1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682035	0	36	-1.0	-46.89	299.50	3.41	-43.48
O=C(C#CC1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682035	1	36	-1.0	-46.88	299.56	3.44	-43.44
COC1=NOC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682036	0	36	-1.0	-52.51	302.60	1.03	-51.48
COC1=NOC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682036	1	36	-1.0	-52.51	302.65	1.06	-51.45
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C(C)O1	REAL250004682037	0	39	-1.0	-45.23	315.53	4.94	-40.29
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C(C)O1	REAL250004682037	1	39	-1.0	-45.24	315.58	4.97	-40.27
O=C(C1=CC=C(Cl)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682038	0	31	-1.0	-42.92	271.08	3.14	-39.78
O=C(C1=CC=C(Cl)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682038	1	31	-1.0	-42.97	271.13	3.17	-39.80
CC1=C(C)NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682039	0	37	-1.0	-47.09	295.54	3.93	-43.16
CC1=C(C)NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682039	1	37	-1.0	-47.09	295.60	3.95	-43.14
CCC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004682040	0	39	-1.0	-44.60	315.52	4.92	-39.68
CCC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004682040	1	39	-1.0	-44.62	315.58	4.94	-39.68
CC1OCCC1(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682041	0	37	-1.0	-42.64	280.97	2.58	-40.06
CC1OCCC1(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682041	1	37	-1.0	-42.69	281.02	2.60	-40.09
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)COC1	REAL250004682042	0	32	-1.0	-44.52	259.92	-1.63	-46.15
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)COC1	REAL250004682042	1	32	-1.0	-44.51	259.98	-1.61	-46.12
CCC(C)(C)CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682043	0	47	-1.0	-46.27	347.11	6.19	-40.08
CCC(C)(C)CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682043	1	47	-1.0	-46.25	347.17	6.22	-40.03
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)OC=N1	REAL250004682044	0	35	-1.0	-38.26	285.33	0.73	-37.53
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)OC=N1	REAL250004682044	1	35	-1.0	-38.27	285.38	0.76	-37.51
O=C(C1=CCCS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682045	0	32	-1.0	-40.89	269.75	3.70	-37.19
O=C(C1=CCCS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682045	1	32	-1.0	-40.91	269.81	3.72	-37.19
CC(=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004682046	0	39	-1.0	-45.04	301.60	4.99	-40.05
CC(=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004682046	1	39	-1.0	-45.04	301.65	5.01	-40.03
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=CS1	REAL250004682047	0	32	-1.0	-46.24	272.73	3.13	-43.11
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=CS1	REAL250004682047	1	32	-1.0	-46.26	272.67	3.10	-43.16
CC1(C)CC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682048	0	42	-1.0	-46.35	309.17	4.80	-41.55
CC1(C)CC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682048	1	42	-1.0	-46.36	309.23	4.82	-41.54
CSC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004682049	0	39	-1.0	-45.09	310.34	4.52	-40.57
CSC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004682049	1	39	-1.0	-45.10	310.39	4.55	-40.55
O=C(C1CC(F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682050	0	33	-1.0	-44.22	267.60	3.80	-40.42
O=C(C1CC(F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682050	1	33	-1.0	-44.27	267.66	3.82	-40.45
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CC(C)=N1	REAL250004682051	0	38	-1.0	-44.59	308.60	3.90	-40.69
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CC(C)=N1	REAL250004682051	1	38	-1.0	-44.60	308.66	3.93	-40.67
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CCC(CC1=O)C2	REAL250004682052	0	39	-1.0	-51.75	298.67	4.04	-47.71
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCC(CC1=O)C2	REAL250004682052	1	39	-1.0	-51.75	298.72	4.06	-47.69
O=C(CC1(O)CCCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682053	0	41	-1.0	-51.54	313.66	1.50	-50.04
O=C(CC1(O)CCCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682053	1	41	-1.0	-51.56	313.71	1.53	-50.03
N#CC1=CNN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682054	0	31	-1.0	-55.57	270.28	1.95	-53.62
N#CC1=CNN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682054	1	31	-1.0	-55.55	270.34	1.98	-53.57
O=C(C=CC1=COC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682055	0	33	-1.0	-43.82	281.41	0.75	-43.07
O=C(C=CC1=COC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682055	1	33	-1.0	-43.80	281.46	0.77	-43.03
O=C(CCC1=NNC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682056	0	36	-1.0	-47.69	295.93	2.61	-45.08
O=C(CCC1=NNC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682056	1	36	-1.0	-47.66	295.98	2.64	-45.02
CC1CC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682057	0	39	-1.0	-46.36	287.97	4.26	-42.10
CC1CC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682057	1	39	-1.0	-46.35	288.02	4.29	-42.06
COCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004682058	0	41	-1.0	-40.27	310.97	2.38	-37.89
COCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004682058	1	41	-1.0	-40.25	311.03	2.40	-37.85
CCC1=CNC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682059	0	37	-1.0	-50.99	297.38	3.76	-47.23
CCC1=CNC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682059	1	37	-1.0	-51.00	297.43	3.79	-47.21
C#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004682060	0	38	-1.0	-44.79	297.62	4.89	-39.90
C#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004682060	1	38	-1.0	-44.79	297.68	4.92	-39.87
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC(C#N)C1	REAL250004682061	0	37	-1.0	-46.76	293.02	4.13	-42.63
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC(C#N)C1	REAL250004682061	1	37	-1.0	-46.74	293.07	4.15	-42.59
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(CO)CC1	REAL250004682062	0	34	-1.0	-51.03	274.51	0.17	-50.86
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(CO)CC1	REAL250004682062	1	34	-1.0	-51.04	274.57	0.19	-50.85
O=C(CC1(O)CCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682063	0	38	-1.0	-47.60	295.22	0.32	-47.28
O=C(CC1(O)CCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682063	1	38	-1.0	-47.59	295.28	0.35	-47.24
CN(C)C(=O)C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682064	0	37	-1.0	-43.49	302.84	2.47	-41.02
CN(C)C(=O)C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682064	1	37	-1.0	-43.44	302.90	2.49	-40.95
O=C(C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1)NC1CC1	REAL250004682065	0	38	-1.0	-45.00	317.07	2.27	-42.73
O=C(C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1)NC1CC1	REAL250004682065	1	38	-1.0	-45.03	317.13	2.30	-42.73
O=C(CC1=CNN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682066	0	33	-1.0	-50.52	274.55	1.93	-48.59
O=C(CC1=CNN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682066	1	33	-1.0	-50.52	274.61	1.96	-48.56
CC1=CN(C(C)C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=C1	REAL250004682067	0	39	-1.0	-44.17	314.52	3.82	-40.35
CC1=CN(C(C)C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=C1	REAL250004682067	1	39	-1.0	-44.15	314.46	3.80	-40.35
O=C(COC1=NOC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682068	0	33	-1.0	-49.61	281.56	1.51	-48.10
O=C(COC1=NOC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682068	1	33	-1.0	-49.59	281.51	1.48	-48.11
O=C(C1=CC2=NC=NN2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682069	0	35	-1.0	-41.80	296.70	5.07	-36.73
O=C(C1=CC2=NC=NN2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682069	1	35	-1.0	-41.80	296.64	5.04	-36.76
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(N2C=CN=N2)CC1	REAL250004682070	0	36	-1.0	-42.19	298.81	2.40	-39.79
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(N2C=CN=N2)CC1	REAL250004682070	1	36	-1.0	-42.20	298.75	2.38	-39.82
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CCC(CC1)CC2	REAL250004682071	0	43	-1.0	-35.99	305.90	5.19	-30.80
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCC(CC1)CC2	REAL250004682071	1	43	-1.0	-35.98	305.96	5.21	-30.77
O=C([C@@H]1CC[C@H]2C[C@@H]1CO2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682072	0	41	-1.0	-47.43	301.30	3.34	-44.09
O=C([C@@H]1CC[C@H]2C[C@@H]1CO2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682072	1	41	-1.0	-47.46	301.36	3.36	-44.10
O=C(CC1(CO)CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682073	0	40	-1.0	-44.93	307.96	1.64	-43.29
O=C(CC1(CO)CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682073	1	40	-1.0	-44.97	308.01	1.67	-43.30
CCC(CCOC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682074	0	42	-1.0	-47.53	325.70	3.33	-44.20
CCC(CCOC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682074	1	42	-1.0	-47.60	325.75	3.35	-44.25
CC1=NC(N)=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682075	0	36	-1.0	-43.62	295.40	2.35	-41.27
CC1=NC(N)=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682075	1	36	-1.0	-43.62	295.46	2.37	-41.25
CN1N=CC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682076	0	36	-1.0	-51.74	294.93	2.96	-48.78
CN1N=CC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682076	1	36	-1.0	-51.75	294.99	2.99	-48.76
CC1(C#CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004682077	0	39	-1.0	-46.33	319.42	3.97	-42.36
CC1(C#CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004682077	1	39	-1.0	-46.34	319.48	3.99	-42.35
O=C(C1CSC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682078	0	32	-1.0	-52.87	274.92	0.11	-52.76
O=C(C1CSC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682078	1	32	-1.0	-52.88	274.97	0.14	-52.74
NC(=O)C1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NN1	REAL250004682079	0	34	-1.0	-51.60	287.46	-1.84	-53.44
NC(=O)C1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NN1	REAL250004682079	1	34	-1.0	-51.59	287.51	-1.81	-53.40
CC1(C)C(O)CC1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682080	0	43	-1.0	-46.34	329.88	2.23	-44.11
CC1(C)C(O)CC1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682080	1	43	-1.0	-46.34	329.94	2.26	-44.08
O=C(C1=CC2(C1)CCOC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682081	0	39	-1.0	-46.66	307.05	3.42	-43.24
O=C(C1=CC2(C1)CCOC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682081	1	39	-1.0	-46.66	307.10	3.44	-43.22
O=C(C1=CC=NN1CCF)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682082	0	36	-1.0	-44.99	296.39	3.21	-41.78
O=C(C1=CC=NN1CCF)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682082	1	36	-1.0	-45.00	296.33	3.19	-41.81
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N=CS1	REAL250004682083	0	35	-1.0	-46.28	292.85	3.87	-42.41
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N=CS1	REAL250004682083	1	35	-1.0	-46.25	292.79	3.84	-42.41
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCO1	REAL250004682084	0	35	-1.0	-46.69	273.64	2.84	-43.85
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCO1	REAL250004682084	1	35	-1.0	-46.66	273.69	2.87	-43.79
CCCN1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004682085	0	39	-1.0	-48.18	315.48	4.45	-43.73
CCCN1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004682085	1	39	-1.0	-48.23	315.42	4.42	-43.81
C[C@H](CC(F)(F)F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682086	0	35	-1.0	-42.85	286.05	3.85	-39.00
C[C@H](CC(F)(F)F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682086	1	35	-1.0	-42.90	286.11	3.88	-39.02
CCN1C=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682087	0	37	-1.0	-46.11	294.91	4.77	-41.34
CCN1C=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682087	1	37	-1.0	-46.13	294.97	4.80	-41.33
CC(=CN1C=CN=N1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682088	0	36	-1.0	-47.45	299.00	3.07	-44.38
CC(=CN1C=CN=N1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682088	1	36	-1.0	-47.43	299.06	3.10	-44.33
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(CC(F)F)CCC1	REAL250004682089	0	39	-1.0	-50.76	304.17	4.64	-46.12
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(CC(F)F)CCC1	REAL250004682089	1	39	-1.0	-50.78	304.23	4.67	-46.11
O=C(C(F)=CC1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682090	0	34	-1.0	-38.16	283.54	4.58	-33.58
O=C(C(F)=CC1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682090	1	34	-1.0	-38.18	283.60	4.61	-33.57
O=C([C@@H]1C[C@@H]2[C@H](C1)C2(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682091	0	37	-1.0	-45.34	295.55	4.94	-40.40
O=C([C@@H]1C[C@@H]2[C@H](C1)C2(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682091	1	37	-1.0	-45.37	295.60	4.96	-40.41
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N(C)C=N1	REAL250004682092	0	36	-1.0	-46.43	297.58	4.26	-42.17
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N(C)C=N1	REAL250004682092	1	36	-1.0	-46.39	297.64	4.29	-42.10
COC1=NNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682093	0	34	-1.0	-37.51	282.33	-0.91	-38.42
COC1=NNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682093	1	34	-1.0	-37.49	282.38	-0.89	-38.38
CC1CC(=O)NC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682094	0	37	-1.0	-52.16	295.67	0.81	-51.35
CC1CC(=O)NC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682094	1	37	-1.0	-52.14	295.72	0.84	-51.30
COCC1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682095	0	36	-1.0	-39.69	300.81	1.74	-37.95
COCC1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682095	1	36	-1.0	-39.69	300.87	1.77	-37.92
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC12CCC2	REAL250004682096	0	38	-1.0	-42.76	309.64	5.02	-37.74
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC12CCC2	REAL250004682096	1	38	-1.0	-42.79	309.70	5.04	-37.75
O=C(C1CC2(C1)CCOC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682097	0	41	-1.0	-46.23	316.78	3.55	-42.68
O=C(C1CC2(C1)CCOC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682097	1	41	-1.0	-46.23	316.83	3.57	-42.66
O=C(C1=CC=C2CCCC2=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682098	0	39	-1.0	-42.95	310.27	5.30	-37.65
O=C(C1=CC=C2CCCC2=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682098	1	39	-1.0	-42.94	310.33	5.32	-37.62
CCC1(CC)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682099	0	45	-1.0	-45.95	335.16	5.98	-39.97
CCC1(CC)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682099	1	45	-1.0	-45.92	335.22	6.01	-39.91
O=C(CN1N=CN=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682100	0	31	-1.0	-53.27	265.04	1.59	-51.68
O=C(CN1N=CN=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682100	1	31	-1.0	-53.28	264.98	1.57	-51.71
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCCC(C4=N[N-]N=N4)C3)C[C@@H]21	REAL250004682101	0	43	-1.0	-47.29	318.99	5.79	-41.50
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCCC(C4=NN=N[N-]4)C3)C[C@@H]21	REAL250004682101	1	43	-1.0	-47.31	319.05	5.82	-41.49
O=C([C@@H]1C[C@H]1C1=CC=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682102	0	39	-1.0	-51.24	317.43	4.94	-46.30
O=C([C@@H]1C[C@H]1C1=CC=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682102	1	39	-1.0	-51.27	317.49	4.96	-46.31
CC(C)=CCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682103	0	39	-1.0	-45.77	308.09	5.23	-40.54
CC(C)=CCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682103	1	39	-1.0	-45.74	308.14	5.26	-40.48
COC1=CC=NC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682104	0	36	-1.0	-42.35	294.82	2.00	-40.35
COC1=CC=NC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682104	1	36	-1.0	-42.38	294.88	2.03	-40.35
CC(=O)OCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682105	0	38	-1.0	-49.65	313.19	4.20	-45.45
CC(=O)OCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682105	1	38	-1.0	-49.69	313.24	4.23	-45.46
O=C(C1=NN(CCF)C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682106	0	36	-1.0	-48.26	300.57	3.83	-44.43
O=C(C1=NN(CCF)C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682106	1	36	-1.0	-48.26	300.51	3.80	-44.46
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC(=O)C1	REAL250004682107	0	38	-1.0	-45.89	290.63	3.45	-42.44
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC(=O)C1	REAL250004682107	1	38	-1.0	-45.87	290.69	3.48	-42.39
CC1=NC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)S1	REAL250004682108	0	35	-1.0	-49.16	301.41	3.42	-45.74
CC1=NC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)S1	REAL250004682108	1	35	-1.0	-49.13	301.46	3.45	-45.68
CC(=O)CC(C)(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682109	0	40	-1.0	-43.71	299.73	3.70	-40.01
CC(=O)CC(C)(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682109	1	40	-1.0	-43.68	299.79	3.72	-39.96
CC1=CNC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004682110	0	39	-1.0	-47.25	317.38	3.51	-43.74
CC1=CNC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004682110	1	39	-1.0	-47.22	317.43	3.54	-43.68
CC(C)(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=NN=N1	REAL250004682111	0	37	-1.0	-60.86	289.17	2.40	-58.46
CC(C)(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=NN=N1	REAL250004682111	1	37	-1.0	-60.85	289.12	2.37	-58.48
COCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC=CC1	REAL250004682112	0	41	-1.0	-49.58	312.95	3.35	-46.23
COCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC=CC1	REAL250004682112	1	41	-1.0	-49.58	313.01	3.38	-46.20
CCCC(CC)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682114	0	44	-1.0	-45.66	330.68	5.87	-39.79
CCCC(CC)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682114	1	44	-1.0	-45.68	330.73	5.90	-39.78
O=C(C1C(F)(F)C12CC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682115	0	34	-1.0	-45.88	290.15	4.81	-41.07
O=C(C1C(F)(F)C12CC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682115	1	34	-1.0	-45.90	290.21	4.83	-41.07
C=CCOC(=O)NCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682116	0	38	-1.0	-44.66	318.95	1.02	-43.64
C=CCOC(=O)NCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682116	1	38	-1.0	-44.63	319.01	1.05	-43.58
COCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)OC=C1	REAL250004682117	0	37	-1.0	-44.73	303.73	2.59	-42.14
COCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004682117	1	37	-1.0	-44.71	303.79	2.61	-42.10
COC1=CN=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682118	0	36	-1.0	-45.31	294.93	1.86	-43.45
COC1=CN=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682118	1	36	-1.0	-45.27	294.88	1.84	-43.43
O=C(C[C@H]1COC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682119	0	35	-1.0	-53.73	286.20	-0.15	-53.88
O=C(C[C@H]1COC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682119	1	35	-1.0	-53.70	286.26	-0.13	-53.83
CN1C=CN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682120	0	33	-1.0	-45.16	268.42	3.77	-41.39
CN1C=CN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682120	1	33	-1.0	-45.17	268.36	3.74	-41.43
O=C(COC1CCCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682121	0	41	-1.0	-49.12	322.26	3.10	-46.02
O=C(COC1CCCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682121	1	41	-1.0	-49.12	322.32	3.12	-46.00
CC(C)NC(=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682122	0	36	-1.0	-40.04	291.12	0.71	-39.33
CC(C)NC(=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682122	1	36	-1.0	-40.06	291.18	0.74	-39.32
CN1N=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004682123	0	33	-1.0	-38.62	279.32	2.79	-35.83
CN1N=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004682123	1	33	-1.0	-38.63	279.27	2.77	-35.86
CC1(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1(F)F	REAL250004682124	0	36	-1.0	-44.41	290.99	4.49	-39.92
CC1(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1(F)F	REAL250004682124	1	36	-1.0	-44.39	291.04	4.51	-39.88
O=C(C(F)CC1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682125	0	36	-1.0	-44.71	292.90	4.78	-39.93
O=C(C(F)CC1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682125	1	36	-1.0	-44.75	292.96	4.80	-39.95
O=C(C1=NC=C(Cl)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682126	0	31	-1.0	-39.36	278.76	2.81	-36.55
O=C(C1=NC=C(Cl)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682126	1	31	-1.0	-39.40	278.70	2.78	-36.62
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)S(N)(=O)=O	REAL250004682127	0	34	-1.0	-59.39	285.31	-2.60	-61.99
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)S(N)(=O)=O	REAL250004682127	1	34	-1.0	-59.38	285.36	-2.57	-61.95
CC1=CNC(C=CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004682128	0	37	-1.0	-47.30	307.79	3.45	-43.85
CC1=CNC(C=CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004682128	1	37	-1.0	-47.27	307.85	3.47	-43.80
CCC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004682129	0	42	-1.0	-45.67	320.35	5.85	-39.82
CCC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004682129	1	42	-1.0	-45.70	320.41	5.88	-39.82
CC(=CC1CC1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682130	0	37	-1.0	-46.11	295.06	4.99	-41.12
CC(=CC1CC1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682130	1	37	-1.0	-46.12	295.11	5.01	-41.11
CCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=CC=N1	REAL250004682131	0	39	-1.0	-41.40	314.48	3.98	-37.42
CCC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=CC=N1	REAL250004682131	1	39	-1.0	-41.39	314.42	3.96	-37.43
O=C(C1CC2(CC(=O)N2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682132	0	38	-1.0	-52.45	306.97	0.77	-51.68
O=C(C1CC2(CC(=O)N2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682132	1	38	-1.0	-52.46	307.03	0.80	-51.66
O=C(CCOC1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682133	0	37	-1.0	-44.61	300.58	3.29	-41.32
O=C(CCOC1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682133	1	37	-1.0	-44.60	300.64	3.31	-41.29
COCN1N=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682134	0	37	-1.0	-47.45	301.74	0.81	-46.64
COCN1N=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682134	1	37	-1.0	-47.48	301.68	0.79	-46.69
CC1(C)OC[C@@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004682135	0	38	-1.0	-47.78	300.79	2.66	-45.12
CC1(C)OC[C@@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004682135	1	38	-1.0	-47.81	300.84	2.69	-45.12
O=C(C=CC1=CC=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682136	0	35	-1.0	-41.23	295.87	4.21	-37.02
O=C(C=CC1=CC=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682136	1	35	-1.0	-41.28	295.92	4.24	-37.04
CC(C)C1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CO1	REAL250004682137	0	38	-1.0	-41.19	310.41	2.39	-38.80
CC(C)C1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CO1	REAL250004682137	1	38	-1.0	-41.19	310.47	2.41	-38.78
N#C[C@@]1(O)C[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682138	0	35	-1.0	-47.19	291.82	0.56	-46.63
N#C[C@@]1(O)C[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682138	1	35	-1.0	-47.14	291.87	0.59	-46.55
C=CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004682139	0	37	-1.0	-47.53	296.49	4.78	-42.75
C=CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004682139	1	37	-1.0	-47.56	296.55	4.80	-42.76
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(F)CCCOC1	REAL250004682140	0	37	-1.0	-42.06	287.13	2.34	-39.72
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(F)CCCOC1	REAL250004682140	1	37	-1.0	-42.05	287.19	2.37	-39.68
C=CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC=CC1	REAL250004682141	0	41	-1.0	-46.66	312.69	5.44	-41.22
C=CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC=CC1	REAL250004682141	1	41	-1.0	-46.62	312.75	5.47	-41.15
O=C(C(F)CC1CCCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682142	0	42	-1.0	-45.39	323.47	5.78	-39.61
O=C(C(F)CC1CCCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682142	1	42	-1.0	-45.38	323.53	5.81	-39.57
O=C(C1CC2(C1)CCCO2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682143	0	41	-1.0	-49.80	316.78	3.72	-46.08
O=C(C1CC2(C1)CCCO2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682143	1	41	-1.0	-49.85	316.84	3.75	-46.10
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2CCCO2)CC1	REAL250004682144	0	41	-1.0	-39.18	312.79	4.27	-34.91
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2CCCO2)CC1	REAL250004682144	1	41	-1.0	-39.18	312.85	4.30	-34.88
CCCC(O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682145	0	36	-1.0	-45.36	283.28	1.66	-43.70
CCCC(O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682145	1	36	-1.0	-45.40	283.34	1.68	-43.72
NC(=O)C1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682146	0	33	-1.0	-43.17	284.57	-1.36	-44.53
NC(=O)C1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682146	1	33	-1.0	-43.16	284.52	-1.39	-44.55
COCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CCC1	REAL250004682147	0	41	-1.0	-48.50	311.99	4.26	-44.24
COCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CCC1	REAL250004682147	1	41	-1.0	-48.45	312.05	4.28	-44.17
O=C([C@H]1CCC2=CC=CC=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682148	0	40	-1.0	-48.98	316.05	6.38	-42.60
O=C([C@H]1CCC2=CC=CC=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682148	1	40	-1.0	-48.96	316.10	6.41	-42.55
O=C(C1=C2C=CN=C2NC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682149	0	36	-1.0	-61.17	295.39	3.81	-57.36
O=C(C1=C2C=CNC2=NC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682149	1	36	-1.0	-49.51	297.27	3.76	-45.75
O=C(C1=C2C=CN=C2NC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682149	1	36	-1.0	-61.11	295.45	3.83	-57.28
O=C(C1=C2C=CNC2=NC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682149	1	36	-1.0	-49.52	297.32	3.79	-45.73
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC(F)C1	REAL250004682150	0	36	-1.0	-52.15	277.76	3.80	-48.35
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC(F)C1	REAL250004682150	1	36	-1.0	-52.13	277.82	3.83	-48.30
CC1CCC(C)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682151	0	42	-1.0	-47.08	306.56	4.92	-42.16
CC1CCC(C)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682151	1	42	-1.0	-47.10	306.62	4.95	-42.15
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C(C)=CO1	REAL250004682152	0	39	-1.0	-46.12	320.58	4.92	-41.20
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C(C)=CO1	REAL250004682152	1	39	-1.0	-46.09	320.64	4.95	-41.14
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CCCC1CCC2	REAL250004682153	0	43	-1.0	-47.71	309.67	5.44	-42.27
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCCC1CCC2	REAL250004682153	1	43	-1.0	-47.71	309.73	5.46	-42.25
COCCC(C)(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682154	0	45	-1.0	-45.12	335.74	3.90	-41.22
COCCC(C)(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682154	1	45	-1.0	-45.11	335.80	3.92	-41.19
O=C(C1=COC(C(F)F)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682155	0	32	-1.0	-45.91	281.24	1.29	-44.62
O=C(C1=COC(C(F)F)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682155	1	32	-1.0	-45.96	281.29	1.31	-44.65
CCSC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682156	0	36	-1.0	-48.12	294.78	4.23	-43.89
CCSC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682156	1	36	-1.0	-48.11	294.84	4.25	-43.86
O=C(CC1COCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682157	0	38	-1.0	-50.77	299.68	2.40	-48.37
O=C(CC1COCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682157	1	38	-1.0	-50.72	299.74	2.43	-48.29
CCC1(C)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682158	0	42	-1.0	-46.05	318.59	5.42	-40.63
CCC1(C)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682158	1	42	-1.0	-46.06	318.64	5.44	-40.62
CC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004682159	0	35	-1.0	-47.47	284.32	4.06	-43.41
CC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004682159	1	35	-1.0	-47.42	284.38	4.08	-43.34
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C(C)C=N1	REAL250004682160	0	38	-1.0	-44.04	304.89	3.90	-40.14
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C(C)C=N1	REAL250004682160	1	38	-1.0	-44.01	304.95	3.93	-40.08
O=C(C1=CN=C2CCCC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682161	0	39	-1.0	-45.17	309.29	4.39	-40.78
O=C(C1=CN=C2CCCC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682161	1	39	-1.0	-45.18	309.34	4.42	-40.76
CC1(C)CCOC1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682162	0	43	-1.0	-50.32	325.00	4.33	-45.99
CC1(C)CCOC1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682162	1	43	-1.0	-50.27	325.06	4.36	-45.91
CC1=NC=NC(C)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682163	0	37	-1.0	-42.24	303.79	3.64	-38.60
CC1=NC=NC(C)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682163	1	37	-1.0	-42.26	303.85	3.67	-38.59
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NC(C)=N1	REAL250004682164	0	37	-1.0	-39.88	302.91	3.85	-36.03
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NC(C)=N1	REAL250004682164	1	37	-1.0	-39.88	302.97	3.88	-36.00
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CS(=O)(=O)C1	REAL250004682165	0	36	-1.0	-50.33	288.52	-0.03	-50.36
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CS(=O)(=O)C1	REAL250004682165	1	36	-1.0	-50.28	288.58	-0.01	-50.29
O=C(C1=CN=NN1C1CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682166	0	36	-1.0	-43.23	293.16	2.36	-40.87
O=C(C1=CN=NN1C1CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682166	1	36	-1.0	-43.24	293.10	2.34	-40.90
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=NS1	REAL250004682167	0	32	-1.0	-42.40	276.78	2.83	-39.57
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=NS1	REAL250004682167	1	32	-1.0	-42.35	276.83	2.85	-39.50
O=C(C=CC1=CN=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682168	0	35	-1.0	-40.68	295.74	2.55	-38.13
O=C(C=CC1=CN=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682168	1	35	-1.0	-40.71	295.80	2.58	-38.13
O=C(C1=CN=C(F)C(F)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682169	0	32	-1.0	-41.62	278.19	2.70	-38.92
O=C(C1=CN=C(F)C(F)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682169	1	32	-1.0	-41.62	278.13	2.67	-38.95
COC(=O)C(OC)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682170	0	36	-1.0	-49.32	297.13	2.87	-46.45
COC(=O)C(OC)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682170	1	36	-1.0	-49.25	297.19	2.90	-46.35
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682171	0	39	-1.0	-54.69	307.34	3.87	-50.82
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682171	1	39	-1.0	-54.67	307.40	3.89	-50.78
O=C([C@@H]1CCC2=CC=CC=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682172	0	40	-1.0	-47.66	317.46	6.41	-41.25
O=C([C@@H]1CCC2=CC=CC=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682172	1	40	-1.0	-47.71	317.52	6.44	-41.27
O=C(C1=CC=C2CCOC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682173	0	38	-1.0	-49.05	306.43	4.29	-44.76
O=C(C1=CC=C2CCOC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682173	1	38	-1.0	-49.07	306.49	4.31	-44.76
N#CCN1C=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004682174	0	34	-1.0	-54.10	293.44	3.41	-50.69
N#CCN1C=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004682174	1	34	-1.0	-54.13	293.38	3.38	-50.75
O=C(CC1C[C@@H]2COC[C@H]12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682175	0	41	-1.0	-49.84	316.22	3.82	-46.02
O=C(CC1C[C@@H]2COC[C@H]12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682175	1	41	-1.0	-49.88	316.28	3.84	-46.04
CCN1C=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004682176	0	35	-1.0	-45.86	288.92	4.58	-41.28
CCN1C=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004682176	1	35	-1.0	-45.88	288.86	4.55	-41.33
N#CCN1N=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682177	0	34	-1.0	-47.48	288.25	2.82	-44.66
N#CCN1N=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682177	1	34	-1.0	-47.48	288.20	2.79	-44.69
CC(C)CC(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682178	0	38	-1.0	-36.35	300.02	4.52	-31.83
CC(C)CC(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682178	1	38	-1.0	-36.39	300.07	4.54	-31.85
C=C(Cl)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682179	0	33	-1.0	-44.99	286.02	4.33	-40.66
C=C(Cl)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682179	1	33	-1.0	-44.96	286.08	4.35	-40.61
CC(CC1CCC1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682180	0	42	-1.0	-45.25	320.73	5.71	-39.54
CC(CC1CCC1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682180	1	42	-1.0	-45.23	320.79	5.74	-39.49
O=C(CCCC1CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682181	0	42	-1.0	-46.48	325.92	6.10	-40.38
O=C(CCCC1CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682181	1	42	-1.0	-46.51	325.98	6.12	-40.39
CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1N	REAL250004682182	0	38	-1.0	-44.35	301.73	3.27	-41.08
CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1N	REAL250004682182	1	38	-1.0	-44.39	301.79	3.30	-41.09
NC1=CC=CC(F)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682183	0	35	-1.0	-47.84	293.96	2.54	-45.30
NC1=CC=CC(F)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682183	1	35	-1.0	-47.86	294.02	2.57	-45.29
NC1=C(F)C=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682184	0	35	-1.0	-44.46	288.22	2.56	-41.90
NC1=C(F)C=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682184	1	35	-1.0	-44.50	288.28	2.58	-41.92
O=C(CC1=CC=C(O)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682185	0	36	-1.0	-54.49	299.19	0.97	-53.52
O=C(CC1=CC=C(O)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682185	1	36	-1.0	-54.45	299.25	1.00	-53.45
C=CN1N=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682186	0	34	-1.0	-45.80	280.23	3.22	-42.58
C=CN1N=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682186	1	34	-1.0	-45.88	280.29	3.25	-42.63
O=C(NC1=NC=CN1)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682188	0	34	-1.0	-41.40	283.71	2.30	-39.10
O=C(NC1=NC=CN1)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682188	1	34	-1.0	-41.45	283.76	2.33	-39.12
O=C(C(F)=CC1=CNC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682189	0	34	-1.0	-48.71	289.47	3.89	-44.82
O=C(C(F)=CC1=CNC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682189	1	34	-1.0	-48.75	289.53	3.92	-44.83
CC1=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004682190	0	35	-1.0	-52.87	287.14	3.19	-49.68
CC1=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004682190	1	35	-1.0	-52.85	287.19	3.21	-49.64
CCC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004682191	0	37	-1.0	-46.23	297.49	4.05	-42.18
CCC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004682191	1	37	-1.0	-46.27	297.55	4.08	-42.19
CN1NC(=O)C=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682192	0	34	-1.0	-43.68	281.22	0.27	-43.41
CN1NC(=O)C=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682192	1	34	-1.0	-43.69	281.28	0.30	-43.39
O=C(C1=CC=NC2=NNC=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682193	0	35	-1.0	-48.74	290.98	2.42	-46.32
O=C(C1=CC=NC2=NNC=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682193	1	35	-1.0	-48.71	291.03	2.44	-46.27
CN1C(=S)NN=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682194	0	33	-1.0	-38.94	284.49	3.70	-35.24
CN1C(=S)NN=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682194	1	33	-1.0	-38.96	284.55	3.73	-35.23
CCC1(C)C=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682195	0	40	-1.0	-46.49	310.16	5.38	-41.11
CCC1(C)C=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682195	1	40	-1.0	-46.47	310.22	5.40	-41.07
O=C(C[C@@H]1CCC[C@H]1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682196	0	40	-1.0	-48.32	309.62	1.75	-46.57
O=C(C[C@@H]1CCC[C@H]1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682196	1	40	-1.0	-48.35	309.68	1.78	-46.57
O=C(C[C@@H]1COC[C@H]1O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682197	0	38	-1.0	-51.98	299.78	-0.82	-52.80
O=C(C[C@@H]1COC[C@H]1O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682197	1	38	-1.0	-52.00	299.83	-0.79	-52.79
C#CC[C@]1(O)C[C@@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682198	0	39	-1.0	-49.29	317.18	2.25	-47.04
C#CC[C@]1(O)C[C@@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682198	1	39	-1.0	-49.28	317.23	2.27	-47.01
O=C(CC1CCC(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682199	0	38	-1.0	-52.71	300.71	4.19	-48.52
O=C(CC1CCC(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682199	1	38	-1.0	-52.76	300.77	4.22	-48.54
CC1(C)CC(O)(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682200	0	40	-1.0	-42.64	307.06	1.91	-40.73
CC1(C)CC(O)(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682200	1	40	-1.0	-42.64	307.12	1.94	-40.70
CCC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=CN=C1	REAL250004682201	0	39	-1.0	-47.37	313.39	5.39	-41.98
CCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=CN=C1	REAL250004682201	1	39	-1.0	-47.41	313.45	5.42	-41.99
CCC(F)(F)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682202	0	35	-1.0	-53.01	286.49	4.14	-48.87
CCC(F)(F)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682202	1	35	-1.0	-52.95	286.55	4.17	-48.78
O=C(C1CCC2(C1)N=N2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682203	0	36	-1.0	-35.73	290.98	-0.94	-36.67
O=C(C1CCC2(C1)N=N2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682203	1	36	-1.0	-35.71	291.04	-0.91	-36.62
O=C(C1=CN=C2OC=CC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682204	0	35	-1.0	-47.58	292.87	1.78	-45.80
O=C(C1=CN=C2OC=CC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682204	1	35	-1.0	-47.59	292.81	1.75	-45.84
C=CCC(C)(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682205	0	42	-1.0	-45.08	317.01	5.44	-39.64
C=CCC(C)(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682205	1	42	-1.0	-45.11	317.07	5.47	-39.64
CCC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)OC	REAL250004682206	0	39	-1.0	-47.24	303.39	3.70	-43.54
CCC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)OC	REAL250004682206	1	39	-1.0	-47.29	303.44	3.73	-43.56
CCC(CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004682207	0	45	-1.0	-45.80	334.43	6.32	-39.48
CCC(CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004682207	1	45	-1.0	-45.83	334.49	6.35	-39.48
CC1=NC=CC=C1C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682208	0	39	-1.0	-48.35	316.22	4.68	-43.67
CC1=NC=CC=C1C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682208	1	39	-1.0	-48.37	316.28	4.71	-43.66
CC1=CN=CC=C1C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682209	0	39	-1.0	-38.23	316.37	4.69	-33.54
CC1=CN=CC=C1C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682209	1	39	-1.0	-38.24	316.42	4.72	-33.52
O=C(C1CC2CCC(C2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682210	0	43	-1.0	-45.62	312.17	5.64	-39.98
O=C(C1CC2CCC(C2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682210	1	43	-1.0	-45.56	312.23	5.66	-39.90
CC1(C)C(=O)CC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682211	0	38	-1.0	-53.80	299.46	3.64	-50.16
CC1(C)C(=O)CC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682211	1	38	-1.0	-53.81	299.52	3.66	-50.15
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682212	0	39	-1.0	-46.26	306.32	5.20	-41.06
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682212	1	39	-1.0	-46.26	306.38	5.23	-41.03
CCCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)OC=N1	REAL250004682213	0	38	-1.0	-38.10	307.21	1.53	-36.57
CCCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)OC=N1	REAL250004682213	1	38	-1.0	-38.11	307.27	1.55	-36.56
CC1=CC=C(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004682214	0	38	-1.0	-47.94	310.52	3.88	-44.06
CC1=CC=C(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004682214	1	38	-1.0	-47.90	310.58	3.91	-43.99
O=C(C1=CNC(Cl)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682215	0	30	-1.0	-44.95	267.07	2.57	-42.38
O=C(C1=CNC(Cl)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682215	1	30	-1.0	-44.92	267.13	2.60	-42.32
O=C(C1=C2C=CNC2=CN=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682216	0	36	-1.0	-45.53	296.77	2.60	-42.93
O=C(C1=C2C=CNC2=CN=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682216	1	36	-1.0	-45.53	296.83	2.63	-42.90
CC12CC(C(=O)N3CCCC(C4=N[N-]N=N4)C3)(C1)CO2	REAL250004682217	0	38	-1.0	-44.23	295.06	2.62	-41.61
CC12CC(C(=O)N3CCCC(C4=NN=N[N-]4)C3)(C1)CO2	REAL250004682217	1	38	-1.0	-44.23	295.11	2.65	-41.58
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CC(CO1)CCC2	REAL250004682218	0	41	-1.0	-44.43	301.89	3.70	-40.73
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CC(CO1)CCC2	REAL250004682218	1	41	-1.0	-44.44	301.95	3.72	-40.72
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CC(C1)CO2	REAL250004682219	0	35	-1.0	-39.34	276.45	2.69	-36.65
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CC(C1)CO2	REAL250004682219	1	35	-1.0	-39.32	276.51	2.72	-36.60
O=CC1=CC=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004682220	0	36	-1.0	-52.11	303.46	2.76	-49.35
O=CC1=CC=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004682220	1	36	-1.0	-52.18	303.52	2.79	-49.39
O=C(C1=CC=CN2C=NN=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682221	0	35	-1.0	-61.25	296.37	5.98	-55.27
O=C(C1=CC=CN2C=NN=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682221	1	35	-1.0	-61.21	296.31	5.96	-55.25
CCCC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004682222	0	40	-1.0	-46.16	318.91	4.82	-41.34
CCCC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004682222	1	40	-1.0	-46.15	318.97	4.84	-41.31
O=C([C@@H]1CC=CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682223	0	37	-1.0	-35.95	287.73	4.80	-31.15
O=C([C@@H]1CC=CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682223	1	37	-1.0	-35.94	287.78	4.82	-31.12
O=C(CC1CC(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682224	0	35	-1.0	-51.53	285.21	3.62	-47.91
O=C(CC1CC(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682224	1	35	-1.0	-51.52	285.27	3.64	-47.88
O=C(C1=CC=CC2=CN=NN21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682225	0	35	-1.0	-59.03	295.55	3.00	-56.03
O=C(C1=CC=CC2=CN=NN21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682225	1	35	-1.0	-59.05	295.50	2.97	-56.08
CN(C)C(=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682226	0	33	-1.0	-44.42	272.52	0.98	-43.44
CN(C)C(=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682226	1	33	-1.0	-44.41	272.58	1.01	-43.40
COC(=O)C(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682227	0	35	-1.0	-48.70	288.24	2.97	-45.73
COC(=O)C(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682227	1	35	-1.0	-48.70	288.29	3.00	-45.70
C#CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004682228	0	41	-1.0	-49.96	313.26	5.46	-44.50
C#CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004682228	1	41	-1.0	-49.94	313.31	5.49	-44.45
O=C(C1=NNC2=C1C[C@H]1C[C@@H]21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682229	0	38	-1.0	-43.04	305.33	4.07	-38.97
O=C(C1=NNC2=C1C[C@H]1C[C@@H]21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682229	1	38	-1.0	-43.03	305.38	4.10	-38.93
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(N2C=NC=N2)CC1	REAL250004682230	0	36	-1.0	-42.27	299.82	4.97	-37.30
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(N2C=NC=N2)CC1	REAL250004682230	1	36	-1.0	-42.29	299.77	4.95	-37.34
CC1=CC=CN=C1C=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682231	0	39	-1.0	-42.22	318.51	4.92	-37.30
CC1=CC=CN=C1C=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682231	1	39	-1.0	-42.22	318.56	4.95	-37.27
CCC1=CSC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682232	0	36	-1.0	-45.34	299.91	4.86	-40.48
CCC1=CSC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682232	1	36	-1.0	-45.33	299.96	4.89	-40.44
CC(C)C1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682233	0	42	-1.0	-46.33	322.86	5.67	-40.66
CC(C)C1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682233	1	42	-1.0	-46.32	322.91	5.69	-40.63
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NNC1=O	REAL250004682234	0	35	-1.0	-40.24	292.69	0.93	-39.31
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NNC1=O	REAL250004682234	1	35	-1.0	-40.27	292.75	0.95	-39.32
O=C(C1=C2C=CC=CN2N=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682235	0	35	-1.0	-50.06	290.84	3.40	-46.66
O=C(C1=C2C=CC=CN2N=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682235	1	35	-1.0	-50.07	290.78	3.37	-46.70
CC1=CC=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=N1	REAL250004682236	0	34	-1.0	-50.48	283.28	2.96	-47.52
CC1=CC=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=N1	REAL250004682236	1	34	-1.0	-50.50	283.34	2.98	-47.52
CN1C=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1=O	REAL250004682237	0	35	-1.0	-54.87	288.67	3.04	-51.83
CN1C=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1=O	REAL250004682237	1	35	-1.0	-54.89	288.61	3.01	-51.88
CC(C)(CC#N)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682238	0	36	-1.0	-43.62	281.56	3.32	-40.30
CC(C)(CC#N)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682238	1	36	-1.0	-43.63	281.62	3.35	-40.28
O=C(C=CC1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682239	0	37	-1.0	-38.27	303.51	5.93	-32.34
O=C(C=CC1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682239	1	37	-1.0	-38.28	303.56	5.95	-32.33
COC(=O)C1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1C	REAL250004682240	0	39	-1.0	-42.97	313.50	4.08	-38.89
COC(=O)C1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1C	REAL250004682240	1	39	-1.0	-43.00	313.55	4.10	-38.90
CC1(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004682241	0	35	-1.0	-42.63	288.35	-0.90	-43.53
CC1(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004682241	1	35	-1.0	-42.57	288.41	-0.87	-43.44
CC(C)(C)OC(=O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682242	0	41	-1.0	-53.34	321.55	5.39	-47.95
CC(C)(C)OC(=O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682242	1	41	-1.0	-53.37	321.60	5.42	-47.95
O=C(C1=CC2=CN=CN=C2N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682243	0	35	-1.0	-43.61	290.39	4.00	-39.61
O=C(C1=CC2=CN=CN=C2N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682243	1	35	-1.0	-43.60	290.45	4.02	-39.58
CC(C)(C)C(=O)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682244	0	43	-1.0	-43.74	336.76	4.98	-38.76
CC(C)(C)C(=O)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682244	1	43	-1.0	-43.81	336.82	5.01	-38.80
O=C(C1=CN=CC(F)=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682245	0	31	-1.0	-41.70	266.04	1.59	-40.11
O=C(C1=CN=CC(F)=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682245	1	31	-1.0	-41.69	265.98	1.57	-40.12
C#CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004682246	0	39	-1.0	-51.94	303.38	4.19	-47.75
C#CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004682246	1	39	-1.0	-51.94	303.44	4.22	-47.72
CC1=NC(C#N)=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682247	0	36	-1.0	-45.71	304.80	3.51	-42.20
CC1=NC(C#N)=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682247	1	36	-1.0	-45.69	304.85	3.54	-42.15
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(O)CCCCCC1	REAL250004682248	0	43	-1.0	-45.32	306.01	3.25	-42.07
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(O)CCCCCC1	REAL250004682248	1	43	-1.0	-45.28	306.07	3.27	-42.01
O=C(C1=CC(C2CC2)=CC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682249	0	39	-1.0	-40.70	313.86	5.63	-35.07
O=C(C1=CC(C2CC2)=CC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682249	1	39	-1.0	-40.71	313.92	5.65	-35.06
O=C(C1=CC2=CC=CC=C2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682250	0	38	-1.0	-47.86	304.79	6.23	-41.63
O=C(C1=CC2=CC=CC=C2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682250	1	38	-1.0	-47.84	304.85	6.25	-41.59
CC12CC(C(=O)N3CCCC(C4=N[N-]N=N4)C3)(C1)OC2	REAL250004682251	0	38	-1.0	-39.05	297.98	3.22	-35.83
CC12CC(C(=O)N3CCCC(C4=NN=N[N-]4)C3)(C1)OC2	REAL250004682251	1	38	-1.0	-39.04	298.04	3.25	-35.79
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2CC2)CCCO1	REAL250004682252	0	41	-1.0	-43.69	303.86	3.70	-39.99
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2CC2)CCCO1	REAL250004682252	1	41	-1.0	-43.75	303.92	3.73	-40.02
CC1=CC=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682253	0	35	-1.0	-41.42	285.88	4.16	-37.26
CC1=CC=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682253	1	35	-1.0	-41.41	285.93	4.19	-37.22
CC1(F)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682254	0	36	-1.0	-48.63	287.16	4.32	-44.31
CC1(F)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682254	1	36	-1.0	-48.65	287.22	4.35	-44.30
CCSCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682255	0	33	-1.0	-48.20	279.21	3.84	-44.36
CCSCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682255	1	33	-1.0	-48.22	279.27	3.86	-44.36
C=CCC(CC(C)C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682256	0	45	-1.0	-47.08	339.78	5.96	-41.12
C=CCC(CC(C)C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682256	1	45	-1.0	-47.08	339.84	5.98	-41.10
CC1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004682257	0	37	-1.0	-50.31	288.03	3.62	-46.69
CC1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004682257	1	37	-1.0	-50.33	288.08	3.65	-46.68
O=C(C1=CN=C2N=CC=CN12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682258	0	35	-1.0	-49.94	288.72	5.31	-44.63
O=C(C1=CN=C2N=CC=CN12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682258	1	35	-1.0	-49.94	288.67	5.28	-44.66
CC1OC2(C)CC1(C(=O)N1CCCC(C3=N[N-]N=N3)C1)C2	REAL250004682259	0	41	-1.0	-43.99	313.03	3.22	-40.77
CC1OC2(C)CC1(C(=O)N1CCCC(C3=NN=N[N-]3)C1)C2	REAL250004682259	1	41	-1.0	-43.97	313.08	3.24	-40.73
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12COC(C=CC1)C2	REAL250004682260	0	39	-1.0	-37.29	293.29	2.97	-34.32
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12COC(C=CC1)C2	REAL250004682260	1	39	-1.0	-37.29	293.34	2.99	-34.30
C[C@@H]1C[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)C[C@H](C)O1	REAL250004682261	0	43	-1.0	-46.98	328.72	4.01	-42.97
C[C@@H]1C[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)C[C@H](C)O1	REAL250004682261	1	43	-1.0	-46.99	328.78	4.03	-42.96
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12COC(C1)CCC2	REAL250004682262	0	41	-1.0	-37.57	297.74	3.01	-34.56
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12COC(C1)CCC2	REAL250004682262	1	41	-1.0	-37.61	297.79	3.04	-34.57
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CCC(CO1)C2	REAL250004682263	0	38	-1.0	-39.41	290.49	3.21	-36.20
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCC(CO1)C2	REAL250004682263	1	38	-1.0	-39.38	290.55	3.23	-36.15
CC12CCC(C(=O)N3CCCC(C4=N[N-]N=N4)C3)(CO1)C2	REAL250004682264	0	41	-1.0	-44.68	308.70	3.18	-41.50
CC12CCC(C(=O)N3CCCC(C4=NN=N[N-]4)C3)(CO1)C2	REAL250004682264	1	41	-1.0	-44.67	308.76	3.20	-41.47
O=C(C1CC2(CC2F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682265	0	37	-1.0	-48.35	299.71	5.14	-43.21
O=C(C1CC2(CC2F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682265	1	37	-1.0	-48.31	299.77	5.17	-43.14
CC1(C)CC1(C#N)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682266	0	37	-1.0	-38.52	300.21	4.33	-34.19
CC1(C)CC1(C#N)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682266	1	37	-1.0	-38.55	300.27	4.35	-34.20
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC2C=CC1C2	REAL250004682267	0	39	-1.0	-43.16	303.96	4.81	-38.35
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC2C=CC1C2	REAL250004682267	1	39	-1.0	-43.17	304.01	4.84	-38.33
CC1=CC=CC([C@@H](C)C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682269	0	42	-1.0	-46.60	332.21	6.51	-40.09
CC1=CC=CC([C@@H](C)C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682269	1	42	-1.0	-46.60	332.27	6.53	-40.07
O=C(C[C@@H]1CC=CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682270	0	40	-1.0	-46.76	306.64	5.65	-41.11
O=C(C[C@@H]1CC=CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682270	1	40	-1.0	-46.79	306.70	5.67	-41.12
CCC1=CNC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682271	0	37	-1.0	-47.67	297.46	4.20	-43.47
CCC1=CNC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682271	1	37	-1.0	-47.66	297.52	4.23	-43.43
COCCOCC=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682272	0	41	-1.0	-51.10	335.96	2.31	-48.79
COCCOCC=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682272	1	41	-1.0	-51.11	336.01	2.33	-48.78
O=C(C=CC1CCCO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682273	0	38	-1.0	-48.08	303.77	3.30	-44.78
O=C(C=CC1CCCO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682273	1	38	-1.0	-48.07	303.82	3.33	-44.74
CC1=CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004682274	0	40	-1.0	-36.06	307.32	5.36	-30.70
CC1=CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004682274	1	40	-1.0	-36.06	307.38	5.38	-30.68
CC[C@H](CC(=O)N1CCCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004682275	0	44	-1.0	-45.60	323.02	5.48	-40.12
CC[C@H](CC(=O)N1CCCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004682275	1	44	-1.0	-45.57	323.07	5.51	-40.06
CC1=C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004682276	0	36	-1.0	-47.06	304.09	5.14	-41.92
CC1=C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004682276	1	36	-1.0	-47.03	304.15	5.17	-41.86
O=C(CC12CC(C1)C2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682277	0	37	-1.0	-47.44	288.47	5.17	-42.27
O=C(CC12CC(C1)C2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682277	1	37	-1.0	-47.39	288.53	5.20	-42.19
CCC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)N1C=NC=N1	REAL250004682278	0	38	-1.0	-42.09	308.52	5.03	-37.06
CCC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)N1C=NC=N1	REAL250004682278	1	38	-1.0	-42.03	308.46	5.00	-37.03
C#CCC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCOC1	REAL250004682279	0	39	-1.0	-52.56	304.92	2.93	-49.63
C#CCC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCOC1	REAL250004682279	1	39	-1.0	-52.55	304.97	2.96	-49.59
CCC=CC=CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682280	0	37	-1.0	-37.35	303.42	5.23	-32.12
CCC=CC=CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682280	1	37	-1.0	-37.31	303.47	5.25	-32.06
O=C(C1=CN2N=CC=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682281	0	36	-1.0	-39.96	298.51	4.27	-35.69
O=C(C1=CN2N=CC=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682281	1	36	-1.0	-39.94	298.45	4.24	-35.70
CCN1C(=O)CCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682282	0	40	-1.0	-53.79	314.82	3.57	-50.22
CCN1C(=O)CCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682282	1	40	-1.0	-53.80	314.88	3.60	-50.20
O=C(CC1CC=CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682283	0	37	-1.0	-46.94	290.46	5.01	-41.93
O=C(CC1CC=CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682283	1	37	-1.0	-46.91	290.52	5.03	-41.88
O=C(C1=CC=NC2=C1CCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682284	0	39	-1.0	-39.39	310.09	4.53	-34.86
O=C(C1=CC=NC2=C1CCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682284	1	39	-1.0	-39.37	310.14	4.55	-34.82
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN1	REAL250004682285	0	34	-1.0	-47.76	277.31	2.98	-44.78
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN1	REAL250004682285	1	34	-1.0	-47.77	277.37	3.01	-44.76
O=C(C1CCOC(=O)CC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682286	0	39	-1.0	-53.71	300.30	3.81	-49.90
O=C(C1CCOC(=O)CC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682286	1	39	-1.0	-53.71	300.36	3.83	-49.88
O=C(CCCCCF)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682287	0	38	-1.0	-48.69	305.74	4.92	-43.77
O=C(CCCCCF)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682287	1	38	-1.0	-48.70	305.79	4.95	-43.75
CCN1N=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1C	REAL250004682288	0	38	-1.0	-47.25	306.23	2.69	-44.56
CCN1N=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1C	REAL250004682288	1	38	-1.0	-47.19	306.29	2.72	-44.47
O=C(C1CC(=O)CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682289	0	33	-1.0	-48.98	270.14	1.91	-47.07
O=C(C1CC(=O)CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682289	1	33	-1.0	-49.01	270.19	1.93	-47.08
CC1=NN=NN1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682290	0	34	-1.0	-57.07	284.65	1.79	-55.28
CC1=NN=NN1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682290	1	34	-1.0	-57.06	284.71	1.82	-55.24
O=C(CC1CC(C(F)F)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682291	0	39	-1.0	-49.50	312.31	5.31	-44.19
O=C(CC1CC(C(F)F)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682291	1	39	-1.0	-49.48	312.37	5.33	-44.15
CN1N=NC=C1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682292	0	35	-1.0	-54.97	289.05	1.76	-53.21
CN1N=NC=C1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682292	1	35	-1.0	-54.94	289.11	1.78	-53.16
O=C(N1CCCC(C2=N[N-]N=N2)C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004682293	0	34	-1.0	-49.79	277.89	4.37	-45.42
O=C(N1CCCC(C2=NN=N[N-]2)C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004682293	1	34	-1.0	-49.79	277.94	4.40	-45.39
O=C(C1=NC=C(F)C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682294	0	31	-1.0	-39.52	268.40	2.39	-37.13
O=C(C1=NC=C(F)C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682294	1	31	-1.0	-39.51	268.34	2.37	-37.14
CC1(C)COCCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682295	0	43	-1.0	-47.14	309.04	3.19	-43.95
CC1(C)COCCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682295	1	43	-1.0	-47.16	309.10	3.22	-43.94
O=C(C1=CC=CC2=NN=CN21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682296	0	35	-1.0	-49.69	294.81	5.58	-44.11
O=C(C1=CC=CC2=NN=CN21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682296	1	35	-1.0	-49.69	294.75	5.56	-44.13
CC1=NN(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)N=N1	REAL250004682297	0	34	-1.0	-53.69	287.00	1.45	-52.24
CC1=NN(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)N=N1	REAL250004682297	1	34	-1.0	-53.71	287.06	1.47	-52.24
O=C(C1=CC=C2C=COC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682298	0	36	-1.0	-40.34	297.82	4.76	-35.58
O=C(C1=CC=C2C=COC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682298	1	36	-1.0	-40.39	297.87	4.79	-35.60
C#CC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682299	0	35	-1.0	-45.57	297.21	5.61	-39.96
C#CC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682299	1	35	-1.0	-45.54	297.27	5.63	-39.91
CCN1N=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004682300	0	39	-1.0	-43.75	313.94	4.18	-39.57
CCN1N=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004682300	1	39	-1.0	-43.76	314.00	4.20	-39.56
CCCN1C=CC=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682301	0	40	-1.0	-46.30	316.41	5.53	-40.77
CCCN1C=CC=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682301	1	40	-1.0	-46.30	316.47	5.56	-40.74
O=C(CC1CC2CC2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682302	0	40	-1.0	-46.87	308.51	5.85	-41.02
O=C(CC1CC2CC2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682302	1	40	-1.0	-46.86	308.57	5.88	-40.98
O=C(C1=CCCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682303	0	35	-1.0	-44.43	281.34	2.38	-42.05
O=C(C1=CCCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682303	1	35	-1.0	-44.44	281.40	2.41	-42.03
CCC1=NON=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682304	0	34	-1.0	-38.22	281.94	3.02	-35.20
CCC1=NON=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682304	1	34	-1.0	-38.24	281.99	3.05	-35.19
O=C(C1=CN2N=NC=C2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682305	0	35	-1.0	-46.78	296.39	3.08	-43.70
O=C(C1=CN2N=NC=C2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682305	1	35	-1.0	-46.79	296.34	3.05	-43.74
O=C(C1=CN(CCO)N=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682306	0	36	-1.0	-46.25	300.86	-1.15	-47.40
O=C(C1=CN(CCO)N=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682306	1	36	-1.0	-46.26	300.80	-1.17	-47.43
O=C(CC1CC2(CCC2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682307	0	43	-1.0	-47.00	331.34	6.38	-40.62
O=C(CC1CC2(CCC2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682307	1	43	-1.0	-46.99	331.40	6.41	-40.58
O=C(C1=NOC(CF)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682308	0	32	-1.0	-44.24	274.24	3.25	-40.99
O=C(C1=NOC(CF)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682308	1	32	-1.0	-44.26	274.30	3.28	-40.98
O=C(C1=CC=CC2=NON=C21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682309	0	34	-1.0	-54.55	288.38	3.35	-51.20
O=C(C1=CC=CC2=NON=C21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682309	1	34	-1.0	-54.57	288.32	3.32	-51.25
CN1C=C(OCC(=O)N2CCCC(C3=NN=N[N-]3)C2)C=N1	REAL250004682310	0	37	-1.0	-52.05	308.44	3.16	-48.89
CN1C=C(OCC(=O)N2CCCC(C3=N[N-]N=N3)C2)C=N1	REAL250004682310	1	37	-1.0	-52.00	308.39	3.13	-48.87
C=CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCC1	REAL250004682311	0	37	-1.0	-46.40	282.00	4.76	-41.64
C=CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCC1	REAL250004682311	1	37	-1.0	-46.39	282.06	4.79	-41.60
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CCC(C1)OC2	REAL250004682312	0	38	-1.0	-45.01	287.35	2.58	-42.43
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCC(C1)OC2	REAL250004682312	1	38	-1.0	-44.96	287.41	2.61	-42.35
CCC1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682313	0	35	-1.0	-40.61	289.37	3.38	-37.23
CCC1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682313	1	35	-1.0	-40.57	289.42	3.40	-37.17
CC(C)[C@@H]1CCC[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682314	0	45	-1.0	-46.59	332.45	5.90	-40.69
CC(C)[C@@H]1CCC[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682314	1	45	-1.0	-46.55	332.51	5.93	-40.62
C[C@@H]1C[C@]2(C(=O)N3CCCC(C4=N[N-]N=N4)C3)C[C@H]12	REAL250004682315	0	37	-1.0	-46.24	290.98	4.88	-41.36
C[C@@H]1C[C@]2(C(=O)N3CCCC(C4=NN=N[N-]4)C3)C[C@H]12	REAL250004682315	1	37	-1.0	-46.23	291.04	4.91	-41.32
O=C(C=CC1=CC=NC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682316	0	36	-1.0	-47.53	298.55	4.19	-43.34
O=C(C=CC1=CC=NC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682316	1	36	-1.0	-47.50	298.61	4.22	-43.28
O=C(C1CC2=CC=CN=C2C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682317	0	39	-1.0	-46.81	308.51	4.55	-42.26
O=C(C1CC2=CC=CN=C2C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682317	1	39	-1.0	-46.78	308.57	4.58	-42.20
O=C(C1CC(C2CC2)=NO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682318	0	38	-1.0	-53.84	307.97	4.57	-49.27
O=C(C1CC(C2CC2)=NO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682318	1	38	-1.0	-53.83	308.03	4.59	-49.24
O=C(C1COC(=O)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682319	0	31	-1.0	-56.24	261.06	2.79	-53.45
O=C(C1COC(=O)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682319	1	31	-1.0	-56.30	261.12	2.81	-53.49
CC(C(=O)N1CCCC(C2=N[N-]N=N2)C1)C1CCOC1	REAL250004682320	0	40	-1.0	-46.87	307.90	2.89	-43.98
CC(C(=O)N1CCCC(C2=NN=N[N-]2)C1)C1CCOC1	REAL250004682320	1	40	-1.0	-46.91	307.96	2.91	-44.00
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682321	0	37	-1.0	-46.99	283.16	4.84	-42.15
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682321	1	37	-1.0	-46.95	283.22	4.87	-42.08
O=C(C1COC2COCC21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682322	0	39	-1.0	-50.02	292.85	1.02	-49.00
O=C(C1COC2COCC21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682322	1	39	-1.0	-50.05	292.91	1.05	-49.00
CC1CCOC1CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682323	0	40	-1.0	-50.34	305.21	3.84	-46.50
CC1CCOC1CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682323	1	40	-1.0	-50.35	305.26	3.87	-46.48
C=C1CC2(C1)CC(C(=O)N1CCCC(C3=N[N-]N=N3)C1)C2	REAL250004682324	0	41	-1.0	-45.73	323.39	6.10	-39.63
C=C1CC2(C1)CC(C(=O)N1CCCC(C3=NN=N[N-]3)C1)C2	REAL250004682324	1	41	-1.0	-45.72	323.44	6.12	-39.60
O=C(C1CCC2C1C2(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682325	0	37	-1.0	-52.65	292.03	4.87	-47.78
O=C(C1CCC2C1C2(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682325	1	37	-1.0	-52.63	292.08	4.90	-47.73
O=C(CC12CCC(CC1)C2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682326	0	43	-1.0	-46.83	318.16	6.03	-40.80
O=C(CC12CCC(CC1)C2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682326	1	43	-1.0	-46.81	318.22	6.05	-40.76
CC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004682327	0	34	-1.0	-46.85	275.92	3.30	-43.55
CC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004682327	1	34	-1.0	-46.82	275.97	3.33	-43.49
CCCOCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682328	0	42	-1.0	-48.93	333.18	4.06	-44.87
CCCOCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682328	1	42	-1.0	-48.93	333.24	4.08	-44.85
O=C(C1=CN2C=NN=C2C=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682329	0	34	-1.0	-42.75	287.16	4.69	-38.06
O=C(C1=CN2C=NN=C2C=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682329	1	34	-1.0	-42.77	287.10	4.66	-38.11
CN1N=CC(C#N)=C1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682330	0	34	-1.0	-46.65	297.89	2.56	-44.09
CN1N=CC(C#N)=C1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682330	1	34	-1.0	-46.62	297.83	2.53	-44.09
CC(C)C(C)C(C)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682331	0	47	-1.0	-45.69	340.15	5.97	-39.72
CC(C)C(C)C(C)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682331	1	47	-1.0	-45.69	340.21	5.99	-39.70
CO[C@@H]1C[C@@]2(C(=O)N3CCCC(C4=N[N-]N=N4)C3)C[C@@H]12	REAL250004682332	0	38	-1.0	-50.32	304.77	3.26	-47.06
CO[C@@H]1C[C@@]2(C(=O)N3CCCC(C4=NN=N[N-]4)C3)C[C@@H]12	REAL250004682332	1	38	-1.0	-50.29	304.82	3.29	-47.00
CC1(C)CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CO1	REAL250004682333	0	43	-1.0	-37.20	320.16	3.61	-33.59
CC1(C)CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CO1	REAL250004682333	1	43	-1.0	-37.20	320.22	3.64	-33.56
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CCCC1C2(F)F	REAL250004682334	0	37	-1.0	-43.09	299.32	4.90	-38.19
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCCC1C2(F)F	REAL250004682334	1	37	-1.0	-43.09	299.37	4.92	-38.17
O=C(C1=C(C2CC2)C=CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682335	0	37	-1.0	-39.71	298.92	4.79	-34.92
O=C(C1=C(C2CC2)C=CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682335	1	37	-1.0	-39.68	298.98	4.82	-34.86
CC1(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004682336	0	40	-1.0	-50.22	306.11	4.24	-45.98
CC1(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004682336	1	40	-1.0	-50.18	306.17	4.27	-45.91
O=C(C1=NC2=CC=CNC2=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682337	0	36	-1.0	-59.31	296.93	3.40	-55.91
O=C(C1=NC2=CC=CNC2=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682337	1	36	-1.0	-59.24	296.99	3.43	-55.81
O=C(C1C2C3CC1C(=O)C32)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682338	0	37	-1.0	-43.70	291.54	4.24	-39.46
O=C(C1C2C3CC1C(=O)C32)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682338	1	37	-1.0	-43.70	291.60	4.26	-39.44
O=C(C1=CC=CN2N=NC=C12)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682339	0	35	-1.0	-51.23	296.78	3.14	-48.09
O=C(C1=CC=CN2N=NC=C12)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682339	1	35	-1.0	-51.24	296.72	3.12	-48.12
COCC1=CC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)N1	REAL250004682340	0	38	-1.0	-46.98	308.46	2.44	-44.54
COCC1=CC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)N1	REAL250004682340	1	38	-1.0	-47.02	308.52	2.46	-44.56
O=C(CC1CC2(CC2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682341	0	40	-1.0	-47.08	314.86	5.92	-41.16
O=C(CC1CC2(CC2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682341	1	40	-1.0	-47.09	314.92	5.95	-41.14
CC1=NN(C)C(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682342	0	39	-1.0	-52.28	316.86	3.53	-48.75
CC1=NN(C)C(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682342	1	39	-1.0	-52.31	316.92	3.56	-48.75
CCC(C)CC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682343	0	44	-1.0	-46.36	327.97	5.55	-40.81
CCC(C)CC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682343	1	44	-1.0	-46.37	328.03	5.58	-40.79
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CCC(F)(CC1)C2	REAL250004682344	0	40	-1.0	-34.99	302.18	5.01	-29.98
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CCC(F)(CC1)C2	REAL250004682344	1	40	-1.0	-35.01	302.24	5.04	-29.97
CC1(C)CC2(CC2C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682345	0	43	-1.0	-46.36	332.62	6.23	-40.13
CC1(C)CC2(CC2C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682345	1	43	-1.0	-46.37	332.68	6.25	-40.12
O=C(C1CCCC12CCC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682346	0	43	-1.0	-46.45	315.18	6.33	-40.12
O=C(C1CCCC12CCC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682346	1	43	-1.0	-46.42	315.24	6.36	-40.06
C=C1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)(C(F)F)C1	REAL250004682347	0	37	-1.0	-35.21	299.28	4.57	-30.64
C=C1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)(C(F)F)C1	REAL250004682347	1	37	-1.0	-35.21	299.34	4.60	-30.61
O=C([C@H]1CC1(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682348	0	30	-1.0	-45.89	257.48	3.36	-42.53
O=C([C@H]1CC1(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682348	1	30	-1.0	-45.83	257.53	3.38	-42.45
CC12CC(CC(=O)N3CCCC(C4=N[N-]N=N4)C3)(C1)CO2	REAL250004682349	0	41	-1.0	-50.49	317.37	3.67	-46.82
CC12CC(CC(=O)N3CCCC(C4=NN=N[N-]4)C3)(C1)CO2	REAL250004682349	1	41	-1.0	-50.51	317.43	3.70	-46.81
C[C@@H]1C[C@@]2(C(=O)N3CCCC(C4=N[N-]N=N4)C3)C[C@@H]12	REAL250004682350	0	37	-1.0	-46.84	292.28	4.92	-41.92
C[C@@H]1C[C@@]2(C(=O)N3CCCC(C4=NN=N[N-]4)C3)C[C@@H]12	REAL250004682350	1	37	-1.0	-46.86	292.33	4.95	-41.91
CC1=NC=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=C1C#N	REAL250004682351	0	36	-1.0	-43.51	305.65	3.55	-39.96
CC1=NC=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004682351	1	36	-1.0	-43.46	305.71	3.57	-39.89
O=C([C@@H]1CCC(=O)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682352	0	33	-1.0	-58.63	270.02	3.58	-55.05
O=C([C@@H]1CCC(=O)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682352	1	33	-1.0	-58.64	270.08	3.60	-55.04
O=C(C(F)C1CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682353	0	36	-1.0	-36.15	283.70	4.46	-31.69
O=C(C(F)C1CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682353	1	36	-1.0	-36.20	283.76	4.48	-31.72
O=C(C(F)C1CCOC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682354	0	37	-1.0	-46.71	291.45	2.52	-44.19
O=C(C(F)C1CCOC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682354	1	37	-1.0	-46.72	291.51	2.54	-44.18
CCC1(C)CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)O1	REAL250004682355	0	43	-1.0	-50.38	325.40	4.86	-45.52
CCC1(C)CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)O1	REAL250004682355	1	43	-1.0	-50.34	325.46	4.89	-45.45
O=C(C1CC2(CCC2)CO1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682356	0	41	-1.0	-49.71	314.30	4.64	-45.07
O=C(C1CC2(CCC2)CO1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682356	1	41	-1.0	-49.75	314.36	4.66	-45.09
O=C(C1CC2(CC(F)C2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682357	0	40	-1.0	-46.45	316.05	5.65	-40.80
O=C(C1CC2(CC(F)C2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682357	1	40	-1.0	-46.45	316.11	5.67	-40.78
O=C(C1=CC2=CN=NN2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682358	0	35	-1.0	-46.27	295.75	3.21	-43.06
O=C(C1=CC2=CN=NN2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682358	1	35	-1.0	-46.29	295.69	3.18	-43.11
O=C(N1CCCC(C2=N[N-]N=N2)C1)C12CC(C1)OC2	REAL250004682359	0	35	-1.0	-44.84	272.14	1.96	-42.88
O=C(N1CCCC(C2=NN=N[N-]2)C1)C12CC(C1)OC2	REAL250004682359	1	35	-1.0	-44.86	272.20	1.98	-42.88
[N-]=[N+]=NC1=CN=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682360	0	34	-1.0	-41.93	293.12	0.29	-41.64
[N-]=[N+]=NC1=CN=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682360	1	34	-1.0	-41.95	293.17	0.32	-41.63
[N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682361	0	35	-1.0	-45.90	290.39	0.29	-45.61
[N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682361	1	35	-1.0	-45.87	290.45	0.31	-45.56
[N-]=[N+]=NC1CCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682362	0	38	-1.0	-44.80	307.04	0.96	-43.84
[N-]=[N+]=NC1CCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682362	1	38	-1.0	-44.81	307.10	0.98	-43.83
COC1=CN=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682363	0	35	-1.0	-44.81	289.66	1.35	-43.46
COC1=CN=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682363	1	35	-1.0	-44.80	289.61	1.33	-43.47
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682364	0	36	-1.0	-44.46	297.96	4.76	-39.70
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682364	1	36	-1.0	-44.49	298.02	4.79	-39.70
CC1CC(=O)NCC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682365	0	40	-1.0	-47.41	309.62	1.42	-45.99
CC1CC(=O)NCC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682365	1	40	-1.0	-47.36	309.68	1.44	-45.92
CC1(C)C(C)(C)C1(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682366	0	42	-1.0	-42.93	312.20	4.92	-38.01
CC1(C)C(C)(C)C1(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682366	1	42	-1.0	-42.91	312.26	4.94	-37.97
COC1(C#N)CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682367	0	38	-1.0	-48.82	311.34	2.75	-46.07
COC1(C#N)CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682367	1	38	-1.0	-48.84	311.40	2.78	-46.06
C[C@@H]1OCC[C@@H]1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682368	0	37	-1.0	-50.04	280.71	2.12	-47.92
C[C@@H]1OCC[C@@H]1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682368	1	37	-1.0	-50.02	280.77	2.15	-47.87
CC1(C)CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)CO1	REAL250004682369	0	43	-1.0	-48.97	329.85	3.95	-45.02
CC1(C)CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)CO1	REAL250004682369	1	43	-1.0	-48.93	329.91	3.98	-44.95
O=C(C1CCCCC(=O)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682370	0	41	-1.0	-44.76	311.12	4.39	-40.37
O=C(C1CCCCC(=O)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682370	1	41	-1.0	-44.71	311.18	4.41	-40.30
O=C(C1CCC2(CCC2)O1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682371	0	41	-1.0	-51.16	315.03	4.88	-46.28
O=C(C1CCC2(CCC2)O1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682371	1	41	-1.0	-51.13	315.09	4.91	-46.22
O=C(C1=CC=CC2=C1COC2)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682372	0	38	-1.0	-48.30	304.20	3.69	-44.61
O=C(C1=CC=CC2=C1COC2)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682372	1	38	-1.0	-48.33	304.26	3.71	-44.62
CC1CCCC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC1	REAL250004682373	0	45	-1.0	-44.74	322.03	5.70	-39.04
CC1CCCC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC1	REAL250004682373	1	45	-1.0	-44.76	322.09	5.72	-39.04
O=C([C@@H]1CC1(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682374	0	30	-1.0	-45.91	257.48	3.35	-42.56
O=C([C@@H]1CC1(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682374	1	30	-1.0	-45.90	257.54	3.37	-42.53
O=C([C@@H]1C[C@@H]1C(F)F)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682375	0	33	-1.0	-52.02	267.77	4.11	-47.91
O=C([C@@H]1C[C@@H]1C(F)F)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682375	1	33	-1.0	-52.04	267.85	4.14	-47.90
O=C(C1=NC2=NC=CN2C=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682376	0	35	-1.0	-53.87	291.03	6.45	-47.42
O=C(C1=NC2=NC=CN2C=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682376	1	35	-1.0	-53.92	290.97	6.42	-47.50
CC1=C(Cl)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NN1	REAL250004682377	0	33	-1.0	-41.40	286.64	2.55	-38.85
CC1=C(Cl)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NN1	REAL250004682377	1	33	-1.0	-41.39	286.70	2.58	-38.81
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC(=O)C1	REAL250004682378	0	33	-1.0	-42.95	279.39	2.55	-40.40
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC(=O)C1	REAL250004682378	1	33	-1.0	-42.98	279.45	2.58	-40.40
CC12CC(C(=O)N3CCCC(C4=N[N-]N=N4)C3)(C1)CCO2	REAL250004682379	0	41	-1.0	-37.50	307.82	3.20	-34.30
CC12CC(C(=O)N3CCCC(C4=NN=N[N-]4)C3)(C1)CCO2	REAL250004682379	1	41	-1.0	-37.53	307.87	3.22	-34.31
[N-]=[N+]=N[C@@H]1C[C@@]2(C(=O)N3CCCC(C4=N[N-]N=N4)C3)C[C@@H]12	REAL250004682380	0	36	-1.0	-48.98	301.50	0.91	-48.07
[N-]=[N+]=N[C@@H]1C[C@@]2(C(=O)N3CCCC(C4=NN=N[N-]4)C3)C[C@@H]12	REAL250004682380	1	36	-1.0	-48.94	301.55	0.92	-48.02
CC(C)C1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682381	0	40	-1.0	-53.53	318.29	4.41	-49.12
CC(C)C1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682381	1	40	-1.0	-53.53	318.35	4.43	-49.10
CC(C)(C#N)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682382	0	39	-1.0	-53.31	310.70	4.56	-48.75
CC(C)(C#N)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682382	1	39	-1.0	-53.29	310.76	4.58	-48.71
[N-]=[N+]=NC1=CC=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682383	0	35	-1.0	-42.90	297.56	2.12	-40.78
[N-]=[N+]=NC1=CC=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682383	1	35	-1.0	-42.93	297.62	2.15	-40.78
[N-]=[N+]=NCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682384	0	31	-1.0	-43.79	264.82	-0.92	-44.71
[N-]=[N+]=NCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682384	1	31	-1.0	-43.81	264.88	-0.89	-44.70
[N-]=[N+]=NCCCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682385	0	34	-1.0	-49.25	286.29	-0.13	-49.38
[N-]=[N+]=NCCCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682385	1	34	-1.0	-49.27	286.35	-0.10	-49.37
CCOCC(N=[N+]=[N-])C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682386	0	38	-1.0	-44.95	316.86	-1.06	-46.01
CCOCC(N=[N+]=[N-])C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682386	1	38	-1.0	-44.98	316.92	-1.03	-46.01
O=C(C1CC(C2CCC2)C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682387	0	43	-1.0	-46.51	329.76	6.38	-40.13
O=C(C1CC(C2CCC2)C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682387	1	43	-1.0	-46.48	329.82	6.40	-40.08
CNC(=O)NC(C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682388	0	38	-1.0	-45.05	306.64	-0.59	-45.64
CNC(=O)NC(C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682388	1	38	-1.0	-45.01	306.70	-0.56	-45.57
CNC(=O)N[C@@H](C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682389	0	38	-1.0	-45.17	306.29	-0.60	-45.77
CNC(=O)N[C@@H](C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682389	1	38	-1.0	-45.22	306.35	-0.57	-45.79
CNC(=O)N[C@H](C)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682390	0	38	-1.0	-45.14	306.31	-0.62	-45.76
CNC(=O)N[C@H](C)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682390	1	38	-1.0	-45.15	306.37	-0.59	-45.74
CC(C)[C@@H](NC(N)=O)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682391	0	41	-1.0	-44.17	311.62	-0.62	-44.79
CC(C)[C@@H](NC(N)=O)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682391	1	41	-1.0	-44.20	311.68	-0.59	-44.79
CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CCCC1	REAL250004682392	0	40	-1.0	-45.15	296.40	4.79	-40.36
CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CCCC1	REAL250004682392	1	40	-1.0	-45.14	296.46	4.82	-40.32
CC1CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CCS1	REAL250004682393	0	40	-1.0	-45.68	316.60	5.25	-40.43
CC1CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CCS1	REAL250004682393	1	40	-1.0	-45.66	316.66	5.27	-40.39
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2CCC2)CC1	REAL250004682394	0	40	-1.0	-36.37	300.60	5.04	-31.33
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2CCC2)CC1	REAL250004682394	1	40	-1.0	-36.39	300.65	5.07	-31.32
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(C2=CC=NC=C2)CC1	REAL250004682395	0	39	-1.0	-47.35	314.13	4.57	-42.78
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(C2=CC=NC=C2)CC1	REAL250004682395	1	39	-1.0	-47.41	314.07	4.54	-42.87
CC(C)(F)CCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682396	0	38	-1.0	-45.36	300.22	4.57	-40.79
CC(C)(F)CCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682396	1	38	-1.0	-45.41	300.28	4.59	-40.82
COC1CC(CCC(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682397	0	43	-1.0	-48.85	337.85	4.25	-44.60
COC1CC(CCC(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682397	1	43	-1.0	-48.84	337.90	4.28	-44.56
CCCCC[C@@H](O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682398	0	45	-1.0	-50.17	351.36	3.94	-46.23
CCCCC[C@@H](O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682398	1	45	-1.0	-50.21	351.41	3.96	-46.25
CCC1=C(C)C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=NO1	REAL250004682399	0	38	-1.0	-42.69	307.24	4.54	-38.15
CCC1=C(C)C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=NO1	REAL250004682399	1	38	-1.0	-42.64	307.29	4.56	-38.08
O=C(N1CCCC(C2=N[N-]N=N2)C1)C1(F)CC2(CCC2)C1	REAL250004682400	0	40	-1.0	-41.94	314.11	5.56	-36.38
O=C(N1CCCC(C2=NN=N[N-]2)C1)C1(F)CC2(CCC2)C1	REAL250004682400	1	40	-1.0	-41.97	314.17	5.58	-36.39
O=C(C1CCCCNC1=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682401	0	40	-1.0	-39.77	292.77	1.41	-38.36
O=C(C1CCCCNC1=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682401	1	40	-1.0	-39.79	292.82	1.43	-38.36
O=C(N1CCCC(C2=N[N-]N=N2)C1)[C@]12COC[C@H]1C2(F)F	REAL250004682402	0	35	-1.0	-39.30	290.60	2.33	-36.97
O=C(N1CCCC(C2=NN=N[N-]2)C1)[C@]12COC[C@H]1C2(F)F	REAL250004682402	1	35	-1.0	-39.35	290.65	2.36	-36.99
O=C(CN1C=NC=N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682403	0	32	-1.0	-56.87	269.76	4.29	-52.58
O=C(CN1C=NC=N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682403	1	32	-1.0	-56.87	269.71	4.27	-52.60
COCC(C)(O)CC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682404	0	40	-1.0	-46.60	311.68	1.37	-45.23
COCC(C)(O)CC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682404	1	40	-1.0	-46.60	311.74	1.39	-45.21
CCC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004682405	0	36	-1.0	-37.35	299.17	4.91	-32.44
CCC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004682405	1	36	-1.0	-37.37	299.23	4.93	-32.44
CCC1=NOC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)C1	REAL250004682407	0	37	-1.0	-54.34	297.74	3.84	-50.50
CCC1=NOC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)C1	REAL250004682407	1	37	-1.0	-54.35	297.80	3.87	-50.48
O=C(C(F)C1CCOCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682408	0	40	-1.0	-36.76	308.03	3.29	-33.47
O=C(C(F)C1CCOCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682408	1	40	-1.0	-36.76	308.08	3.32	-33.44
CCC1=CC=NC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=C1	REAL250004682409	0	38	-1.0	-40.97	307.72	4.89	-36.08
CCC1=CC=NC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=C1	REAL250004682409	1	38	-1.0	-40.97	307.77	4.91	-36.06
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SN=C1	REAL250004682410	0	32	-1.0	-38.50	274.93	2.79	-35.71
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SN=C1	REAL250004682410	1	32	-1.0	-38.50	274.88	2.76	-35.74
CC(C)(CCC#N)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682411	0	39	-1.0	-54.19	299.85	4.11	-50.08
CC(C)(CCC#N)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682411	1	39	-1.0	-54.17	299.91	4.14	-50.03
CC(C)(F)C(C)(F)C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682412	0	38	-1.0	-44.61	292.34	4.03	-40.58
CC(C)(F)C(C)(F)C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682412	1	38	-1.0	-44.62	292.40	4.05	-40.57
N#CC1(C(=O)N2CCCC(C3=N[N-]N=N3)C2)CC2CC2C1	REAL250004682413	0	38	-1.0	-41.84	301.20	4.66	-37.18
N#CC1(C(=O)N2CCCC(C3=NN=N[N-]3)C2)CC2CC2C1	REAL250004682413	1	38	-1.0	-41.84	301.25	4.68	-37.16
O=C([C@H]1CC(=O)N1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682414	0	31	-1.0	-52.51	258.90	-0.94	-53.45
O=C([C@H]1CC(=O)N1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682414	1	31	-1.0	-52.52	258.96	-0.92	-53.44
CC1(C)NC(=O)CC1C(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682415	0	40	-1.0	-47.86	304.09	0.99	-46.87
CC1(C)NC(=O)CC1C(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682415	1	40	-1.0	-47.84	304.15	1.01	-46.83
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682416	0	38	-1.0	-51.61	296.37	1.18	-50.43
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682416	1	38	-1.0	-51.63	296.43	1.21	-50.42
CC1CC(CC(=O)N2CCCC(C3=N[N-]N=N3)C2)C(C)O1	REAL250004682417	0	43	-1.0	-47.04	331.26	4.04	-43.00
CC1CC(CC(=O)N2CCCC(C3=NN=N[N-]3)C2)C(C)O1	REAL250004682417	1	43	-1.0	-47.05	331.32	4.06	-42.99
O=C(C1=COC(Cl)=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682418	0	30	-1.0	-42.86	268.57	3.11	-39.75
O=C(C1=COC(Cl)=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682418	1	30	-1.0	-42.84	268.63	3.14	-39.70
CC1=C(C(=O)N2CCCC(C3=N[N-]N=N3)C2)SC(F)=C1	REAL250004682419	0	33	-1.0	-36.87	285.45	4.24	-32.63
CC1=C(C(=O)N2CCCC(C3=NN=N[N-]3)C2)SC(F)=C1	REAL250004682419	1	33	-1.0	-36.87	285.51	4.27	-32.60
CC1(C)[C@H](C(=O)N2CCCC(C3=N[N-]N=N3)C2)[C@@H]1C(F)F	REAL250004682420	0	39	-1.0	-45.36	306.93	5.10	-40.26
CC1(C)[C@H](C(=O)N2CCCC(C3=NN=N[N-]3)C2)[C@@H]1C(F)F	REAL250004682420	1	39	-1.0	-45.38	306.99	5.13	-40.25
O=C(C1C2C3CC1CC32)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682421	0	38	-1.0	-36.25	292.04	5.39	-30.86
O=C(C1C2C3CC1CC32)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682421	1	38	-1.0	-36.27	292.09	5.41	-30.86
CC(C)CCCOCC(=O)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682422	0	45	-1.0	-49.15	351.33	5.69	-43.46
CC(C)CCCOCC(=O)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682422	1	45	-1.0	-49.15	351.38	5.71	-43.44
O=C(C=CC1CCC1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682423	0	37	-1.0	-46.02	295.56	5.15	-40.87
O=C(C=CC1CCC1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682423	1	37	-1.0	-46.02	295.62	5.17	-40.85
CC1=CC(C(=O)N2CCCC(C3=N[N-]N=N3)C2)=CN1C	REAL250004682424	0	37	-1.0	-48.66	297.18	4.59	-44.07
CC1=CC(C(=O)N2CCCC(C3=NN=N[N-]3)C2)=CN1C	REAL250004682424	1	37	-1.0	-48.62	297.24	4.62	-44.00
O=C(CC1=CN=NS1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682425	0	31	-1.0	-50.88	273.43	2.10	-48.78
O=C(CC1=CN=NS1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682425	1	31	-1.0	-50.87	273.49	2.12	-48.75
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCCC(C2=N[N-]N=N2)C1	REAL250004682427	0	40	-1.0	-46.97	322.03	6.76	-40.21
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCCC(C2=NN=N[N-]2)C1	REAL250004682427	1	40	-1.0	-46.94	322.09	6.78	-40.16
CC(CO)N(CC1CCC1)C(=O)CCC1=N[N-]N=N1	REAL250004682428	0	39	-1.0	-43.12	305.94	1.84	-41.28
CC(CO)N(CC1CCC1)C(=O)CCC1=NN=N[N-]1	REAL250004682428	1	39	-1.0	-43.12	305.99	1.85	-41.27
CC(C)CC1OCCCC1NC(=O)CCC1=N[N-]N=N1	REAL250004682429	0	42	-1.0	-38.70	328.46	3.42	-35.28
CC(C)CC1OCCCC1NC(=O)CCC1=NN=N[N-]1	REAL250004682429	1	42	-1.0	-38.69	328.52	3.43	-35.26
COC(=O)C1(NC(=O)CCC2=N[N-]N=N2)CCSCC1	REAL250004682430	0	36	-1.0	-39.42	298.36	3.89	-35.53
COC(=O)C1(NC(=O)CCC2=NN=N[N-]2)CCSCC1	REAL250004682430	1	36	-1.0	-39.41	298.42	3.91	-35.50
CC(C1CC1)N1C=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682431	0	36	-1.0	-43.32	305.53	3.25	-40.07
CC(C1CC1)N1C=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682431	1	36	-1.0	-43.32	305.47	3.24	-40.08
CCOC(=O)N1CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004682432	0	34	-1.0	-43.41	298.73	0.25	-43.16
CCOC(=O)N1CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004682432	1	34	-1.0	-43.46	298.78	0.26	-43.20
CS(=O)(=O)N1CC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004682433	0	34	-1.0	-47.64	305.39	-2.25	-49.89
CS(=O)(=O)N1CC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004682433	1	34	-1.0	-47.59	305.44	-2.23	-49.82
O=C(CCC1=N[N-]N=N1)N1CCCC1C1=NC=CS1	REAL250004682434	0	32	-1.0	-43.08	285.14	2.96	-40.12
O=C(CCC1=NN=N[N-]1)N1CCCC1C1=NC=CS1	REAL250004682434	1	32	-1.0	-43.08	285.20	2.97	-40.11
O=C(CCC1=N[N-]N=N1)NC(CCO)C1=CC=CO1	REAL250004682435	0	33	-1.0	-39.79	283.69	-1.10	-40.89
O=C(CCC1=NN=N[N-]1)NC(CCO)C1=CC=CO1	REAL250004682435	1	33	-1.0	-39.78	283.75	-1.08	-40.86
O=C(CCC1=N[N-]N=N1)N1CCC(O)(C(F)F)CC1	REAL250004682436	0	33	-1.0	-40.61	275.25	0.49	-40.12
O=C(CCC1=NN=N[N-]1)N1CCC(O)(C(F)F)CC1	REAL250004682436	1	33	-1.0	-40.60	275.30	0.51	-40.09
CCSC1=CC(CNC(=O)CCC2=N[N-]N=N2)=CC=N1	REAL250004682437	0	35	-1.0	-40.10	317.45	2.96	-37.14
CCSC1=CC(CNC(=O)CCC2=NN=N[N-]2)=CC=N1	REAL250004682437	1	35	-1.0	-40.13	317.50	2.98	-37.15
COC(=O)C1(C)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682438	0	35	-1.0	-44.21	291.57	3.58	-40.63
COC(=O)C1(C)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682438	1	35	-1.0	-44.19	291.62	3.60	-40.59
CCN1CCN(C(=O)CCC2=N[N-]N=N2)C(C)(C)C1=O	REAL250004682439	0	39	-1.0	-41.90	306.96	3.06	-38.84
CCN1CCN(C(=O)CCC2=NN=N[N-]2)C(C)(C)C1=O	REAL250004682439	1	39	-1.0	-41.89	307.02	3.07	-38.82
COCC1=CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004682440	0	34	-1.0	-40.03	279.90	2.69	-37.34
COCC1=CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004682440	1	34	-1.0	-40.00	279.96	2.70	-37.30
O=C(CCC1=NN=N[N-]1)NC1=CC=C2SN=CC2=C1	REAL250004682441	0	28	-1.0	-40.67	263.58	2.76	-37.91
O=C(CCC1=N[N-]N=N1)NC1=CC=C2SN=CC2=C1	REAL250004682441	1	28	-1.0	-40.65	263.52	2.75	-37.90
O=C(CCC1=N[N-]N=N1)NCC1=NN=C(C2CC2)O1	REAL250004682442	0	31	-1.0	-41.62	281.09	-2.71	-44.33
O=C(CCC1=NN=N[N-]1)NCC1=NN=C(C2CC2)O1	REAL250004682442	1	31	-1.0	-41.63	281.15	-2.70	-44.33
CC(O)C[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004682443	1	41	-1.0	-39.76	316.32	-0.85	-40.61
CC(O)C[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004682443	1	41	-1.0	-39.76	316.38	-0.84	-40.60
CC(O)CN1CCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004682443	1	41	-1.0	-39.76	316.32	-0.85	-40.61
CC(O)CN1CCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004682443	1	41	-1.0	-39.76	316.38	-0.84	-40.60
CCOC(=O)CC1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682444	0	38	-1.0	-41.03	314.04	4.33	-36.70
CCOC(=O)CC1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682444	1	38	-1.0	-41.02	314.10	4.35	-36.67
CCCCOC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682445	0	38	-1.0	-39.31	323.55	1.82	-37.49
CCCCOC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682445	1	38	-1.0	-39.31	323.49	1.81	-37.50
CCC1=CN=C(CNC(=O)CCC2=N[N-]N=N2)O1	REAL250004682446	0	31	-1.0	-40.65	276.48	-0.97	-41.62
CCC1=CN=C(CNC(=O)CCC2=NN=N[N-]2)O1	REAL250004682446	1	31	-1.0	-40.67	276.54	-0.96	-41.63
O=C(CCC1=N[N-]N=N1)N1CCN(C2CC2)C2=CC=CC=C21	REAL250004682447	0	39	-1.0	-40.02	304.41	4.42	-35.60
O=C(CCC1=NN=N[N-]1)N1CCN(C2CC2)C2=CC=CC=C21	REAL250004682447	1	39	-1.0	-40.03	304.46	4.43	-35.60
C[C@H](CNC(=O)OC(C)(C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004682449	0	42	-1.0	-41.09	344.00	0.57	-40.52
C[C@H](CNC(=O)OC(C)(C)C)NC(=O)CCC1=NN=N[N-]1	REAL250004682449	1	42	-1.0	-41.06	344.05	0.58	-40.48
CS(=O)(=O)NC1CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004682450	0	34	-1.0	-46.85	303.30	-2.79	-49.64
CS(=O)(=O)NC1CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004682450	1	34	-1.0	-46.87	303.36	-2.77	-49.64
COC(=O)CC1(NC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004682451	0	38	-1.0	-40.66	306.99	3.37	-37.29
COC(=O)CC1(NC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004682451	1	38	-1.0	-40.65	307.05	3.39	-37.26
CC(C)C1=NC=C(CN(C)C(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682452	0	39	-1.0	-43.23	327.99	3.99	-39.24
CC(C)C1=NC=C(CN(C)C(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682452	1	39	-1.0	-43.18	328.05	4.01	-39.17
COC(=O)C1=CC=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004682453	0	35	-1.0	-45.13	306.03	3.45	-41.68
COC(=O)C1=CC=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004682453	1	35	-1.0	-45.12	306.09	3.47	-41.65
O=C(CCC1=NN=N[N-]1)NCC1=CN=C(Cl)S1	REAL250004682454	0	25	-1.0	-38.67	259.48	0.47	-38.20
O=C(CCC1=N[N-]N=N1)NCC1=CN=C(Cl)S1	REAL250004682454	1	25	-1.0	-38.65	259.42	0.45	-38.20
CN1CCOC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C21	REAL250004682455	0	36	-1.0	-44.73	296.84	1.15	-43.58
CN1CCOC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C21	REAL250004682455	1	36	-1.0	-44.78	296.89	1.16	-43.62
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004682456	0	33	-1.0	-40.35	285.19	4.11	-36.24
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004682456	1	33	-1.0	-40.39	285.25	4.13	-36.26
CN1C(=O)NC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C21	REAL250004682457	0	33	-1.0	-44.98	289.83	1.43	-43.55
CN1C(=O)NC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C21	REAL250004682457	1	33	-1.0	-44.95	289.89	1.45	-43.50
O=C(CCC1=N[N-]N=N1)N1CC2COCC(C1)O2	REAL250004682458	0	32	-1.0	-41.19	256.10	1.29	-39.90
O=C(CCC1=NN=N[N-]1)N1CC2COCC(C1)O2	REAL250004682458	1	32	-1.0	-41.16	256.16	1.31	-39.85
O=C(CCC1=N[N-]N=N1)NCC1(OCCO)CCOCC1	REAL250004682459	0	41	-1.0	-40.72	327.17	-2.52	-43.24
O=C(CCC1=NN=N[N-]1)NCC1(OCCO)CCOCC1	REAL250004682459	1	41	-1.0	-40.67	327.23	-2.51	-43.18
CC1=CC(Cl)=NC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004682460	0	31	-1.0	-41.42	290.93	1.94	-39.48
CC1=CC(Cl)=NC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004682460	1	31	-1.0	-41.38	290.98	1.95	-39.43
COCCN1C=C(CNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682461	0	36	-1.0	-41.82	315.66	0.42	-41.40
COCCN1C=C(CNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682461	1	36	-1.0	-41.84	315.60	0.41	-41.43
CC(C)N(C)C1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682462	0	40	-1.0	-39.02	321.18	3.67	-35.35
CC(C)N(C)C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682462	1	40	-1.0	-39.03	321.24	3.68	-35.35
N#CC1=C(F)C=C(CNC(=O)CCC2=N[N-]N=N2)C=C1F	REAL250004682463	0	30	-1.0	-41.96	290.24	3.17	-38.79
N#CC1=C(F)C=C(CNC(=O)CCC2=NN=N[N-]2)C=C1F	REAL250004682463	1	30	-1.0	-42.01	290.30	3.18	-38.83
C[N@@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004682464	1	37	-1.0	-38.59	280.49	1.51	-37.08
C[N@H+]1CCN(C(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004682464	1	37	-1.0	-38.57	280.55	1.53	-37.04
CN1CCN(C(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004682464	1	37	-1.0	-38.59	280.49	1.51	-37.08
CN1CCN(C(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004682464	1	37	-1.0	-38.57	280.55	1.53	-37.04
O=C(CCC1=N[N-]N=N1)NC(CO)CN1CCOCC1	REAL250004682465	0	39	-1.0	-40.56	316.34	-3.99	-44.55
O=C(CCC1=NN=N[N-]1)NC(CO)CN1CCOCC1	REAL250004682465	1	39	-1.0	-40.54	316.40	-3.97	-44.51
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004682466	0	31	-1.0	-38.97	270.00	2.14	-36.83
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004682466	1	31	-1.0	-38.96	270.06	2.16	-36.80
CSC1=CC=C([C@@H](C)NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682467	0	36	-1.0	-39.77	315.27	4.55	-35.22
CSC1=CC=C([C@@H](C)NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682467	1	36	-1.0	-39.76	315.33	4.57	-35.19
O=C(CCC1=N[N-]N=N1)NCCC1=CC=C2NC=CC2=C1	REAL250004682468	0	36	-1.0	-43.74	310.45	3.51	-40.23
O=C(CCC1=NN=N[N-]1)NCCC1=CC=C2NC=CC2=C1	REAL250004682468	1	36	-1.0	-43.76	310.51	3.52	-40.24
O=C(CCC1=N[N-]N=N1)N1CC[C@@H](OC(F)F)C1	REAL250004682469	0	30	-1.0	-40.57	265.55	1.39	-39.18
O=C(CCC1=NN=N[N-]1)N1CC[C@@H](OC(F)F)C1	REAL250004682469	1	30	-1.0	-40.56	265.61	1.40	-39.16
O=C(CCC1=N[N-]N=N1)NN1CCCC2=CC=CC=C21	REAL250004682470	0	35	-1.0	-42.73	290.08	4.43	-38.30
O=C(CCC1=NN=N[N-]1)NN1CCCC2=CC=CC=C21	REAL250004682470	1	35	-1.0	-42.77	290.14	4.45	-38.32
CN(C(=O)CCC1=NN=N[N-]1)C1=CC=CC2=CC=CN=C21	REAL250004682471	0	34	-1.0	-47.29	295.62	4.92	-42.37
CN(C(=O)CCC1=N[N-]N=N1)C1=CC=CC2=CC=CN=C21	REAL250004682471	1	34	-1.0	-47.29	295.57	4.90	-42.39
O=C(CCC1=N[N-]N=N1)N1CCCC(C2=N[N-]C(=O)O2)C1	REAL250004682472	0	35	-1.0	-42.50	295.85	-1.25	-43.75
O=C(CCC1=NN=N[N-]1)N1CCCC(C2=N[N-]C(=O)O2)C1	REAL250004682472	1	35	-1.0	-42.49	295.91	-1.23	-43.72
O=C(CCC1=N[N-]N=N1)N1CCCC(C2=NNC(=O)O2)C1	REAL250004682472	1	35	-1.0	-42.50	295.85	-1.25	-43.75
O=C(CCC1=NN=N[N-]1)N1CCCC(C2=NNC(=O)O2)C1	REAL250004682472	1	35	-1.0	-42.49	295.91	-1.23	-43.72
COC(=O)C1=CC=C(CNC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004682473	0	34	-1.0	-42.04	307.54	1.50	-40.54
COC(=O)C1=CC=C(CNC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004682473	1	34	-1.0	-42.05	307.60	1.52	-40.53
O=C(CCC1=N[N-]N=N1)NCC1CC(C2=CC=CC=C2)C1	REAL250004682474	0	39	-1.0	-40.15	322.80	5.25	-34.90
O=C(CCC1=NN=N[N-]1)NCC1CC(C2=CC=CC=C2)C1	REAL250004682474	1	39	-1.0	-40.13	322.86	5.26	-34.87
CCC1=CC=CC(C)=C1NNC(=O)CCC1=N[N-]N=N1	REAL250004682475	0	37	-1.0	-38.62	304.04	4.76	-33.86
CCC1=CC=CC(C)=C1NNC(=O)CCC1=NN=N[N-]1	REAL250004682475	1	37	-1.0	-38.63	304.10	4.78	-33.85
COC1CCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004682476	0	36	-1.0	-39.56	282.31	2.45	-37.11
COC1CCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004682476	1	36	-1.0	-39.56	282.37	2.47	-37.09
CCN(CCOCCO)C(=O)CCC1=N[N-]N=N1	REAL250004682477	0	36	-1.0	-40.76	300.34	-0.26	-41.02
CCN(CCOCCO)C(=O)CCC1=NN=N[N-]1	REAL250004682477	1	36	-1.0	-40.75	300.40	-0.24	-40.99
O=C(CCC1=N[N-]N=N1)NC1CCCC12CCOCC2	REAL250004682478	0	40	-1.0	-40.49	304.74	2.57	-37.92
O=C(CCC1=NN=N[N-]1)NC1CCCC12CCOCC2	REAL250004682478	1	40	-1.0	-40.51	304.79	2.58	-37.93
CCC(CC)(CCO)NC(=O)CCC1=N[N-]N=N1	REAL250004682479	0	38	-1.0	-40.15	290.12	-0.03	-40.18
CCC(CC)(CCO)NC(=O)CCC1=NN=N[N-]1	REAL250004682479	1	38	-1.0	-40.15	290.18	-0.02	-40.17
O=C(CCC1=N[N-]N=N1)N1CCCC(C(F)(F)F)C1	REAL250004682480	0	32	-1.0	-38.84	272.85	3.72	-35.12
O=C(CCC1=NN=N[N-]1)N1CCCC(C(F)(F)F)C1	REAL250004682480	1	32	-1.0	-38.79	272.91	3.74	-35.05
CCC1CN(C(=O)CCC2=N[N-]N=N2)CCCO1	REAL250004682481	0	36	-1.0	-39.07	285.16	3.50	-35.57
CCC1CN(C(=O)CCC2=NN=N[N-]2)CCCO1	REAL250004682481	1	36	-1.0	-39.06	285.22	3.51	-35.55
CC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC(C)=C1Cl	REAL250004682482	0	32	-1.0	-38.95	285.93	4.25	-34.70
CC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC(C)=C1Cl	REAL250004682482	1	32	-1.0	-38.94	285.98	4.26	-34.68
CCC1CC1(NC(=O)CCC1=N[N-]N=N1)C1=CC=CC(C)=C1	REAL250004682483	0	42	-1.0	-41.31	339.51	6.18	-35.13
CCC1CC1(NC(=O)CCC1=NN=N[N-]1)C1=CC=CC(C)=C1	REAL250004682483	1	42	-1.0	-41.25	339.57	6.19	-35.06
CS(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004682484	0	31	-1.0	-44.02	280.87	-0.34	-44.36
CS(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004682484	1	31	-1.0	-44.04	280.93	-0.33	-44.37
CCCN(C(=O)CCC1=N[N-]N=N1)C1CC(=O)N(C)C1=O	REAL250004682485	0	38	-1.0	-46.52	315.86	2.73	-43.79
CCCN(C(=O)CCC1=NN=N[N-]1)C1CC(=O)N(C)C1=O	REAL250004682485	1	38	-1.0	-46.53	315.92	2.75	-43.78
CC1CC(CCNC(=O)CCC2=N[N-]N=N2)CC(C)O1	REAL250004682486	0	42	-1.0	-39.57	326.50	2.64	-36.93
CC1CC(CCNC(=O)CCC2=NN=N[N-]2)CC(C)O1	REAL250004682486	1	42	-1.0	-39.57	326.56	2.66	-36.91
CC1(C(N)=O)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682487	0	33	-1.0	-48.91	275.01	-0.82	-49.73
CC1(C(N)=O)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682487	1	33	-1.0	-48.86	275.07	-0.80	-49.66
CC1CN(C(=O)CCC2=N[N-]N=N2)CC2(CCOC2)O1	REAL250004682488	0	38	-1.0	-39.56	299.25	1.10	-38.46
CC1CN(C(=O)CCC2=NN=N[N-]2)CC2(CCOC2)O1	REAL250004682488	1	38	-1.0	-39.55	299.31	1.12	-38.43
O=C(CCC1=N[N-]N=N1)N(CCCO)CC1=CC=CC=N1	REAL250004682489	0	38	-1.0	-42.07	323.43	1.32	-40.75
O=C(CCC1=NN=N[N-]1)N(CCCO)CC1=CC=CC=N1	REAL250004682489	1	38	-1.0	-42.10	323.49	1.34	-40.76
COCCN1CN(C(=O)CCC2=N[N-]N=N2)CC1=O	REAL250004682490	0	34	-1.0	-40.58	295.05	1.01	-39.57
COCCN1CN(C(=O)CCC2=NN=N[N-]2)CC1=O	REAL250004682490	1	34	-1.0	-40.61	295.11	1.03	-39.58
O=C(CCC1=N[N-]N=N1)NNC(=O)NC1=CC=CC=C1	REAL250004682491	0	32	-1.0	-42.14	282.52	0.95	-41.19
O=C(CCC1=NN=N[N-]1)NNC(=O)NC1=CC=CC=C1	REAL250004682491	1	32	-1.0	-42.19	282.58	0.96	-41.23
O=C(CCC1=N[N-]N=N1)NNC(=O)NC1=CC=CC=C1	REAL250004682492	0	32	-1.0	-42.14	282.52	0.95	-41.19
O=C(CCC1=NN=N[N-]1)NNC(=O)NC1=CC=CC=C1	REAL250004682492	1	32	-1.0	-42.19	282.58	0.96	-41.23
O=C(CCC1=N[N-]N=N1)NNC(=O)NC1=CC=NC=C1	REAL250004682493	0	31	-1.0	-42.67	277.67	-0.83	-43.50
O=C(CCC1=NN=N[N-]1)NNC(=O)NC1=CC=NC=C1	REAL250004682493	1	31	-1.0	-42.65	277.73	-0.81	-43.46
O=C(CCC1=N[N-]N=N1)NC(CCO)CC1=CC=CC=C1	REAL250004682494	0	39	-1.0	-41.00	322.62	1.73	-39.27
O=C(CCC1=NN=N[N-]1)NC(CCO)CC1=CC=CC=C1	REAL250004682494	1	39	-1.0	-41.02	322.68	1.74	-39.28
COCCOC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682495	0	40	-1.0	-41.24	323.56	2.05	-39.19
COCCOC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682495	1	40	-1.0	-41.24	323.62	2.06	-39.18
CSC1=CC=CC=C1[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004682496	0	36	-1.0	-41.58	310.70	4.43	-37.15
CSC1=CC=CC=C1[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004682496	1	36	-1.0	-41.60	310.76	4.45	-37.15
CC1=CC(C)=CC(C(O)CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004682497	0	39	-1.0	-40.70	329.86	1.62	-39.08
CC1=CC(C)=CC(C(O)CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004682497	1	39	-1.0	-40.68	329.91	1.63	-39.05
O=C(CCC1=NN=N[N-]1)NC1=CC=C(OC(F)F)N=C1	REAL250004682499	0	29	-1.0	-42.06	269.80	0.02	-42.04
O=C(CCC1=N[N-]N=N1)NC1=CC=C(OC(F)F)N=C1	REAL250004682499	1	29	-1.0	-42.07	269.74	0.01	-42.06
O=C(CCC1=N[N-]N=N1)NCC1CCCC(F)(F)C1	REAL250004682500	0	35	-1.0	-39.91	290.80	3.22	-36.69
O=C(CCC1=NN=N[N-]1)NCC1CCCC(F)(F)C1	REAL250004682500	1	35	-1.0	-39.95	290.86	3.23	-36.72
CS(=O)(=O)C1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682501	0	32	-1.0	-51.56	282.22	-0.49	-52.05
CS(=O)(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682501	1	32	-1.0	-51.54	282.28	-0.47	-52.01
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COC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C(O)=C1	REAL250004682527	1	34	-1.0	-41.93	297.08	-0.81	-42.74
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CCN(C(=O)CCC1=N[N-]N=N1)C1CCNC1=O	REAL250004682537	0	33	-1.0	-47.57	272.19	0.13	-47.44
CCN(C(=O)CCC1=NN=N[N-]1)C1CCNC1=O	REAL250004682537	1	33	-1.0	-47.55	272.24	0.15	-47.40
CN1C(=O)CC(NC(=O)CCC2=N[N-]N=N2)C1=O	REAL250004682538	0	29	-1.0	-46.00	261.31	-0.80	-46.80
CN1C(=O)CC(NC(=O)CCC2=NN=N[N-]2)C1=O	REAL250004682538	1	29	-1.0	-45.97	261.37	-0.79	-46.76
CN1CCN(C(=O)NNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004682539	1	37	-1.0	-40.67	304.47	-1.25	-41.92
CC(C)(C)CCC(CO)NC(=O)CCC1=N[N-]N=N1	REAL250004682540	0	41	-1.0	-39.43	325.87	0.68	-38.75
CC(C)(C)CCC(CO)NC(=O)CCC1=NN=N[N-]1	REAL250004682540	1	41	-1.0	-39.40	325.93	0.69	-38.71
CC(C)C(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C=C1	REAL250004682541	0	38	-1.0	-38.71	312.42	4.68	-34.03
CC(C)C(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1	REAL250004682541	1	38	-1.0	-38.73	312.47	4.69	-34.04
COC(=O)CCSCCNC(=O)CCC1=N[N-]N=N1	REAL250004682542	0	35	-1.0	-42.49	319.34	2.63	-39.86
COC(=O)CCSCCNC(=O)CCC1=NN=N[N-]1	REAL250004682542	1	35	-1.0	-42.49	319.39	2.65	-39.84
CN1C(=O)CN(C(=O)CCC2=N[N-]N=N2)CC1=O	REAL250004682543	0	29	-1.0	-42.13	252.97	0.23	-41.90
CN1C(=O)CN(C(=O)CCC2=NN=N[N-]2)CC1=O	REAL250004682543	1	29	-1.0	-42.15	253.03	0.24	-41.91
CCC(CC)(NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004682544	0	37	-1.0	-37.91	298.08	3.06	-34.85
CCC(CC)(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004682544	1	37	-1.0	-37.89	298.14	3.07	-34.82
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O=C(CCC1=NN=N[N-]1)N1CCC2=CC(F)=CC=C21	REAL250004682545	1	30	-1.0	-39.52	258.51	4.60	-34.92
CC1(C)C(CNC(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004682546	0	38	-1.0	-38.25	300.23	3.52	-34.73
CC1(C)C(CNC(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004682546	1	38	-1.0	-38.26	300.29	3.53	-34.73
CC(C)(C)N1N=CN=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004682547	0	37	-1.0	-40.18	304.52	3.02	-37.16
CC(C)(C)N1N=CN=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004682547	1	37	-1.0	-40.20	304.58	3.04	-37.16
CSC1=CC=CC=C1[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004682548	0	36	-1.0	-41.64	311.27	4.46	-37.18
CSC1=CC=CC=C1[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004682548	1	36	-1.0	-41.66	311.33	4.49	-37.17
CC(NC(=O)CCC1=N[N-]N=N1)C1=CSC=C1	REAL250004682549	0	29	-1.0	-38.72	265.73	2.49	-36.23
CC(NC(=O)CCC1=NN=N[N-]1)C1=CSC=C1	REAL250004682549	1	29	-1.0	-38.74	265.79	2.50	-36.24
O=C(CCC1=N[N-]N=N1)N1CCNC(C2=CC=NC=C2)C1	REAL250004682550	0	37	-1.0	-40.30	305.53	1.29	-39.01
O=C(CCC1=NN=N[N-]1)N1CCNC(C2=CC=NC=C2)C1	REAL250004682550	1	37	-1.0	-40.30	305.58	1.30	-39.00
COCC1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004682551	0	36	-1.0	-40.11	296.61	1.42	-38.69
COCC1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004682551	1	36	-1.0	-40.15	296.66	1.43	-38.72
NC(=O)C1(O)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004682553	0	34	-1.0	-46.58	278.41	-3.44	-50.02
NC(=O)C1(O)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004682553	1	34	-1.0	-46.60	278.47	-3.43	-50.03
CN1C=C2C(=N1)CCCC2NC(=O)CCC1=N[N-]N=N1	REAL250004682554	0	36	-1.0	-42.11	297.74	2.11	-40.00
CN1C=C2C(=N1)CCCC2NC(=O)CCC1=NN=N[N-]1	REAL250004682554	1	36	-1.0	-42.12	297.80	2.12	-40.00
CC(C)C1=NC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682555	0	33	-1.0	-40.38	284.77	1.74	-38.64
CC(C)C1=NC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682555	1	33	-1.0	-40.42	284.83	1.76	-38.66
O=C(CCC1=N[N-]N=N1)NCC(CO)C1CCOC1	REAL250004682557	0	37	-1.0	-41.66	297.98	-1.66	-43.32
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C=CCOCC(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004682558	1	36	-1.0	-45.12	319.84	1.44	-43.68
CCC1=CC=NC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004682559	0	34	-1.0	-40.84	295.53	2.27	-38.57
CCC1=CC=NC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004682559	1	34	-1.0	-40.85	295.59	2.29	-38.56
COCCC1(NC(=O)CCC2=N[N-]N=N2)CCOC1	REAL250004682560	0	37	-1.0	-41.00	299.43	-0.38	-41.38
COCCC1(NC(=O)CCC2=NN=N[N-]2)CCOC1	REAL250004682560	1	37	-1.0	-41.00	299.49	-0.37	-41.37
C[C@H](NC(=O)CCC1=N[N-]N=N1)C(=O)N1CCCC1	REAL250004682561	0	36	-1.0	-41.89	298.93	1.17	-40.72
C[C@H](NC(=O)CCC1=NN=N[N-]1)C(=O)N1CCCC1	REAL250004682561	1	36	-1.0	-41.89	298.99	1.19	-40.70
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O=C(CCC1=N[N-]N=N1)N1CCC(O)(C2CC2)C1	REAL250004682563	0	34	-1.0	-39.81	280.50	1.02	-38.79
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O=C(CCC1=N[N-]N=N1)NC1=CC=C2OCCC(=O)C2=C1	REAL250004682564	0	33	-1.0	-48.40	287.56	2.33	-46.07
O=C(CCC1=NN=N[N-]1)NC1=CC=C2OCCC(=O)C2=C1	REAL250004682564	1	33	-1.0	-48.42	287.62	2.34	-46.08
O=C(CCC1=N[N-]N=N1)NCC1=NC=CN1C1=CC=CC=C1	REAL250004682565	0	36	-1.0	-41.92	313.42	4.82	-37.10
O=C(CCC1=NN=N[N-]1)NCC1=NC=CN1C1=CC=CC=C1	REAL250004682565	1	36	-1.0	-41.95	313.48	4.84	-37.11
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CC1=CC=C([C@H](O)CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682568	1	36	-1.0	-40.72	308.50	0.99	-39.73
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CC(C)(C)NC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682573	0	40	-1.0	-40.19	314.47	3.38	-36.81
CC(C)(C)NC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682573	1	40	-1.0	-40.18	314.53	3.40	-36.78
CCCC1(COC)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682574	0	42	-1.0	-40.13	323.97	4.41	-35.72
CCCC1(COC)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682574	1	42	-1.0	-40.11	324.03	4.42	-35.69
CSC1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004682575	0	33	-1.0	-38.39	286.47	2.87	-35.52
CSC1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004682575	1	33	-1.0	-38.39	286.52	2.89	-35.50
CC(C)(NC(=O)CCC1=N[N-]N=N1)C1CCOCC1	REAL250004682576	0	39	-1.0	-39.43	293.31	1.55	-37.88
CC(C)(NC(=O)CCC1=NN=N[N-]1)C1CCOCC1	REAL250004682576	1	39	-1.0	-39.42	293.37	1.58	-37.84
CN(CC1=CC(C(C)(C)C)=NN1)C(=O)CCC1=N[N-]N=N1	REAL250004682577	0	41	-1.0	-42.36	337.67	3.65	-38.71
CN(CC1=CC(C(C)(C)C)=NN1)C(=O)CCC1=NN=N[N-]1	REAL250004682577	1	41	-1.0	-42.37	337.72	3.66	-38.71
CCOC1CC(O)(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004682579	0	37	-1.0	-40.22	310.26	-1.37	-41.59
CCOC1CC(O)(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004682579	1	37	-1.0	-40.23	310.32	-1.35	-41.58
CC(CCNC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004682580	0	38	-1.0	-39.66	314.86	4.60	-35.06
CC(CCNC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004682580	1	38	-1.0	-39.67	314.92	4.61	-35.06
CSC1=CC=C([C@H](C)NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682581	0	36	-1.0	-39.71	315.32	4.55	-35.16
CSC1=CC=C([C@H](C)NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682581	1	36	-1.0	-39.74	315.37	4.56	-35.18
COC1=CC(NNC(=O)CCC2=N[N-]N=N2)=CC=C1Cl	REAL250004682582	0	32	-1.0	-39.30	293.92	2.06	-37.24
COC1=CC(NNC(=O)CCC2=NN=N[N-]2)=CC=C1Cl	REAL250004682582	1	32	-1.0	-39.30	293.98	2.07	-37.23
CN1CCC2(CCN(C(=O)CCC3=N[N-]N=N3)CC2)C1=O	REAL250004682583	0	40	-1.0	-45.20	310.26	3.06	-42.14
CN1CCC2(CCN(C(=O)CCC3=NN=N[N-]3)CC2)C1=O	REAL250004682583	1	40	-1.0	-45.15	310.32	3.08	-42.07
O=C(CCC1=N[N-]N=N1)NC1=CC=C(N2CCC2=O)C=C1	REAL250004682585	0	34	-1.0	-45.69	296.26	3.02	-42.67
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CN(CC(=O)OC(C)(C)C)C(=O)CCC1=N[N-]N=N1	REAL250004682586	0	37	-1.0	-43.75	305.11	4.22	-39.53
CN(CC(=O)OC(C)(C)C)C(=O)CCC1=NN=N[N-]1	REAL250004682586	1	37	-1.0	-43.72	305.17	4.24	-39.48
CC1CN(C(=O)CCC2=N[N-]N=N2)CC2(CCCOC2)O1	REAL250004682587	0	41	-1.0	-38.77	316.40	2.49	-36.28
CC1CN(C(=O)CCC2=NN=N[N-]2)CC2(CCCOC2)O1	REAL250004682587	1	41	-1.0	-38.80	316.45	2.51	-36.29
O=C(CCC1=N[N-]N=N1)NC1=CC=C2C=CNC2=C1	REAL250004682588	0	30	-1.0	-43.02	263.16	2.60	-40.42
O=C(CCC1=NN=N[N-]1)NC1=CC=C2C=CNC2=C1	REAL250004682588	1	30	-1.0	-43.00	263.22	2.62	-40.38
CC1OCCC1(O)CNC(=O)CCC1=N[N-]N=N1	REAL250004682589	0	34	-1.0	-40.17	277.06	-2.69	-42.86
CC1OCCC1(O)CNC(=O)CCC1=NN=N[N-]1	REAL250004682589	1	34	-1.0	-40.21	277.12	-2.68	-42.89
O=C(CCC1=N[N-]N=N1)NCCC(O)C(F)(F)F	REAL250004682590	0	29	-1.0	-41.02	268.40	-1.64	-42.66
O=C(CCC1=NN=N[N-]1)NCCC(O)C(F)(F)F	REAL250004682590	1	29	-1.0	-40.97	268.46	-1.62	-42.59
CC1=CC=CC=C1NC(=O)NNC(=O)CCC1=N[N-]N=N1	REAL250004682591	0	35	-1.0	-41.89	300.33	1.79	-40.10
CC1=CC=CC=C1NC(=O)NNC(=O)CCC1=NN=N[N-]1	REAL250004682591	1	35	-1.0	-41.89	300.38	1.81	-40.08
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CCCC(CNC(=O)CCC1=N[N-]N=N1)C(=O)OCC	REAL250004682593	0	40	-1.0	-42.44	331.18	3.65	-38.79
CCCC(CNC(=O)CCC1=NN=N[N-]1)C(=O)OCC	REAL250004682593	1	40	-1.0	-42.48	331.24	3.66	-38.82
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O=C(CCC1=NN=N[N-]1)N1CC(=O)N(CC2CC2)C1	REAL250004682594	1	34	-1.0	-39.98	294.36	3.46	-36.52
CN1CC2CN(C(=O)CCC3=N[N-]N=N3)CCN2C1=O	REAL250004682595	0	36	-1.0	-44.49	292.68	2.03	-42.46
CN1CC2CN(C(=O)CCC3=NN=N[N-]3)CCN2C1=O	REAL250004682595	1	36	-1.0	-44.47	292.73	2.04	-42.43
O=C(CCC1=N[N-]N=N1)NCC1=CC=C2CCCCC2=N1	REAL250004682596	0	38	-1.0	-41.51	315.50	3.30	-38.21
O=C(CCC1=NN=N[N-]1)NCC1=CC=C2CCCCC2=N1	REAL250004682596	1	38	-1.0	-41.50	315.56	3.31	-38.19
CCC(C)C(NC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004682597	0	34	-1.0	-38.53	284.01	3.02	-35.51
CCC(C)C(NC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004682597	1	34	-1.0	-38.54	284.06	3.04	-35.50
O=C(CCC1=N[N-]N=N1)NCC(CO)CC1CCCC1	REAL250004682598	0	42	-1.0	-40.42	328.43	1.69	-38.73
O=C(CCC1=NN=N[N-]1)NCC(CO)CC1CCCC1	REAL250004682598	1	42	-1.0	-40.42	328.49	1.71	-38.71
O=C(CCC1=N[N-]N=N1)NCC1(F)CCCCC1	REAL250004682599	0	35	-1.0	-38.89	283.41	3.15	-35.74
O=C(CCC1=NN=N[N-]1)NCC1(F)CCCCC1	REAL250004682599	1	35	-1.0	-38.90	283.47	3.16	-35.74
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@H]1C1=CC=CC(Cl)=C1	REAL250004682600	0	33	-1.0	-40.50	301.93	4.62	-35.88
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@H]1C1=CC=CC(Cl)=C1	REAL250004682600	1	33	-1.0	-40.52	301.98	4.64	-35.88
COC1=CC=CC=C1CONC(=O)CCC1=N[N-]N=N1	REAL250004682601	0	34	-1.0	-42.86	297.63	3.15	-39.71
COC1=CC=CC=C1CONC(=O)CCC1=NN=N[N-]1	REAL250004682601	1	34	-1.0	-42.88	297.69	3.17	-39.71
CS(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004682602	0	34	-1.0	-43.46	294.62	0.26	-43.20
CS(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004682602	1	34	-1.0	-43.50	294.67	0.28	-43.22
C=C(C)C1OCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004682603	0	37	-1.0	-40.35	298.83	1.66	-38.69
C=C(C)C1OCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004682603	1	37	-1.0	-40.36	298.88	1.67	-38.69
O=C(CCC1=N[N-]N=N1)N1CCCCC2=C1C=CS2	REAL250004682604	0	33	-1.0	-39.35	281.56	5.06	-34.29
O=C(CCC1=NN=N[N-]1)N1CCCCC2=C1C=CS2	REAL250004682604	1	33	-1.0	-39.38	281.62	5.08	-34.30
CNC(=O)[C@@H](NC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004682605	0	35	-1.0	-41.44	287.35	-0.40	-41.84
CNC(=O)[C@@H](NC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004682605	1	35	-1.0	-41.45	287.41	-0.38	-41.83
C[C@H](CC1CCCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004682606	0	41	-1.0	-39.49	319.26	4.65	-34.84
C[C@H](CC1CCCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004682606	1	41	-1.0	-39.50	319.31	4.66	-34.84
O=C(CCC1=N[N-]N=N1)NCC1(CO)CC2(CCC2)C1	REAL250004682607	0	40	-1.0	-41.20	320.06	0.80	-40.40
O=C(CCC1=NN=N[N-]1)NCC1(CO)CC2(CCC2)C1	REAL250004682607	1	40	-1.0	-41.21	320.12	0.82	-40.39
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@H]1C1CCCCC1	REAL250004682608	0	39	-1.0	-38.76	311.26	4.41	-34.35
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@H]1C1CCCCC1	REAL250004682608	1	39	-1.0	-38.81	311.32	4.43	-34.38
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@H]1C1=CC=C(F)C=C1	REAL250004682609	0	33	-1.0	-40.67	291.60	4.18	-36.49
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@H]1C1=CC=C(F)C=C1	REAL250004682609	1	33	-1.0	-40.66	291.65	4.20	-36.46
O=C(CCC1=N[N-]N=N1)NC1=NC(C2CCC2)=CS1	REAL250004682610	0	32	-1.0	-37.85	282.40	3.28	-34.57
O=C(CCC1=NN=N[N-]1)NC1=NC(C2CCC2)=CS1	REAL250004682610	1	32	-1.0	-37.86	282.46	3.30	-34.56
CC1C(C)S(=O)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004682611	0	34	-1.0	-48.94	272.27	1.54	-47.40
CC1C(C)S(=O)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004682611	1	34	-1.0	-48.95	272.33	1.56	-47.39
CCCN(C(=O)CCC1=N[N-]N=N1)C(C)C(=O)OCC	REAL250004682612	0	40	-1.0	-40.62	323.71	4.88	-35.74
CCCN(C(=O)CCC1=NN=N[N-]1)C(C)C(=O)OCC	REAL250004682612	1	40	-1.0	-40.58	323.76	4.89	-35.69
CC1=NN2C=C(NC(=O)CCC3=N[N-]N=N3)C=CC2=N1	REAL250004682613	0	31	-1.0	-42.71	278.29	2.89	-39.82
CC1=NN2C=C(NC(=O)CCC3=NN=N[N-]3)C=CC2=N1	REAL250004682613	1	31	-1.0	-42.70	278.35	2.90	-39.80
COC(=O)C1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1N	REAL250004682614	0	34	-1.0	-40.27	293.55	1.62	-38.65
COC(=O)C1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1N	REAL250004682614	1	34	-1.0	-40.32	293.61	1.63	-38.69
CC1=CC=C(F)C(CN(C)C(=O)CCC2=N[N-]N=N2)=C1	REAL250004682615	0	35	-1.0	-39.29	296.72	5.33	-33.96
CC1=CC=C(F)C(CN(C)C(=O)CCC2=NN=N[N-]2)=C1	REAL250004682615	1	35	-1.0	-39.31	296.78	5.34	-33.97
COC1=CC=CC(C)=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682616	0	33	-1.0	-42.97	284.76	2.91	-40.06
COC1=CC=CC(C)=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682616	1	33	-1.0	-42.99	284.82	2.92	-40.07
C[C@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=CC(O)=C1	REAL250004682617	0	33	-1.0	-40.66	286.11	0.67	-39.99
C[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=CC(O)=C1	REAL250004682617	1	33	-1.0	-40.65	286.17	0.68	-39.97
CC1=C(NC(=O)CCC2=N[N-]N=N2)C=NN1C1CCCC1	REAL250004682618	0	39	-1.0	-44.22	317.36	3.75	-40.47
CC1=C(NC(=O)CCC2=NN=N[N-]2)C=NN1C1CCCC1	REAL250004682618	1	39	-1.0	-44.18	317.42	3.76	-40.42
CCOC1CC2CCC(C1)N2C(=O)CCC1=N[N-]N=N1	REAL250004682619	0	40	-1.0	-39.63	306.49	4.68	-34.95
CCOC1CC2CCC(C1)N2C(=O)CCC1=NN=N[N-]1	REAL250004682619	1	40	-1.0	-39.59	306.54	4.70	-34.89
CNC(=O)C1(C)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682620	0	36	-1.0	-48.67	295.92	0.62	-48.05
CNC(=O)C1(C)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682620	1	36	-1.0	-48.65	295.98	0.64	-48.01
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@H]1C1=CC=C(Cl)C=C1	REAL250004682621	0	33	-1.0	-40.07	301.92	4.63	-35.44
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@H]1C1=CC=C(Cl)C=C1	REAL250004682621	1	33	-1.0	-40.12	301.98	4.65	-35.47
COC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1Cl	REAL250004682622	0	30	-1.0	-39.51	277.29	2.43	-37.08
COC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1Cl	REAL250004682622	1	30	-1.0	-39.53	277.35	2.44	-37.09
CC(=O)NC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682623	0	35	-1.0	-49.52	310.04	1.26	-48.26
CC(=O)NC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682623	1	35	-1.0	-49.54	309.99	1.25	-48.29
O=C(CCC1=N[N-]N=N1)NC1=CC=C(C2CCC2)C=C1	REAL250004682624	0	36	-1.0	-39.75	297.24	5.17	-34.58
O=C(CCC1=NN=N[N-]1)NC1=CC=C(C2CCC2)C=C1	REAL250004682624	1	36	-1.0	-39.72	297.29	5.18	-34.54
O=C(CCC1=N[N-]N=N1)NCC1=NOC(C(F)(F)F)=N1	REAL250004682625	0	27	-1.0	-37.74	268.79	-1.42	-39.16
O=C(CCC1=NN=N[N-]1)NCC1=NOC(C(F)(F)F)=N1	REAL250004682625	1	27	-1.0	-37.75	268.85	-1.41	-39.16
O=C(CCC1=N[N-]N=N1)NCC1=CC=C2C(=O)C=CNC2=C1	REAL250004682626	0	35	-1.0	-50.03	308.49	2.51	-47.52
O=C(CCC1=NN=N[N-]1)NCC1=CC=C2C(=O)C=CNC2=C1	REAL250004682626	1	35	-1.0	-50.06	308.55	2.52	-47.54
CC(C)N(CC1CCC1)C(=O)CCC1=N[N-]N=N1	REAL250004682628	0	38	-1.0	-39.18	295.01	5.14	-34.04
CC(C)N(CC1CCC1)C(=O)CCC1=NN=N[N-]1	REAL250004682628	1	38	-1.0	-39.19	295.06	5.16	-34.03
O=C(CCC1=NN=N[N-]1)NC1=NN(C2CCCCC2)C=C1	REAL250004682629	0	39	-1.0	-41.17	315.43	4.55	-36.62
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COCC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682630	0	33	-1.0	-40.86	286.56	2.31	-38.55
COCC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682630	1	33	-1.0	-40.90	286.62	2.32	-38.58
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CC1(C2=CC=CC=C2)CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004682632	0	39	-1.0	-39.75	317.73	4.93	-34.82
CC1(C2=CC=CC=C2)CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004682632	1	39	-1.0	-39.77	317.79	4.95	-34.82
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COCC(NC(=O)CCC1=N[N-]N=N1)C1CCCO1	REAL250004682636	0	37	-1.0	-39.46	301.36	1.65	-37.81
COCC(NC(=O)CCC1=NN=N[N-]1)C1CCCO1	REAL250004682636	1	37	-1.0	-39.45	301.42	1.66	-37.79
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C=CCC1N(C(=O)CCC2=NN=N[N-]2)CCCC1(C)C	REAL250004682640	1	42	-1.0	-37.70	300.12	5.54	-32.16
CC(C)(C)C1CN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004682641	0	42	-1.0	-40.36	320.12	6.39	-33.97
CC(C)(C)C1CN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004682641	1	42	-1.0	-40.41	320.18	6.41	-34.00
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CC1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1C	REAL250004682644	0	41	-1.0	-38.27	306.83	3.79	-34.48
CC1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1C	REAL250004682644	1	41	-1.0	-38.27	306.89	3.81	-34.46
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COC1=CC=C2C(=C1)NN=C2NC(=O)CCC1=NN=N[N-]1	REAL250004682649	1	33	-1.0	-45.10	290.16	1.79	-43.31
CC1=CC=C(C2CC(C)N(C(=O)CCC3=N[N-]N=N3)C2)C=C1	REAL250004682650	0	42	-1.0	-40.09	336.77	6.89	-33.20
CC1=CC=C(C2CC(C)N(C(=O)CCC3=NN=N[N-]3)C2)C=C1	REAL250004682650	1	42	-1.0	-40.09	336.83	6.90	-33.19
COC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004682651	0	32	-1.0	-41.39	282.14	0.12	-41.27
COC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004682651	1	32	-1.0	-41.44	282.20	0.13	-41.31
CN1C=CN=C1C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682652	0	39	-1.0	-42.80	315.50	4.54	-38.26
CN1C=CN=C1C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682652	1	39	-1.0	-42.82	315.56	4.56	-38.26
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O=C(CCC1=NN=N[N-]1)N[C@H]1C[C@H](C2=CC=CC=C2)C1	REAL250004682653	1	36	-1.0	-39.73	301.38	4.66	-35.07
CSC1=CC=C(CCNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682654	0	36	-1.0	-41.32	319.30	4.49	-36.83
CSC1=CC=C(CCNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682654	1	36	-1.0	-41.31	319.36	4.50	-36.81
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O=C(CCC1=NN=N[N-]1)NC1(CO)CC2=CC=CC=C2C1	REAL250004682655	1	37	-1.0	-40.60	306.94	1.22	-39.38
CCOC(CNC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004682656	0	39	-1.0	-40.45	332.32	3.61	-36.84
CCOC(CNC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004682656	1	39	-1.0	-40.48	332.38	3.63	-36.85
COCOC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682657	0	34	-1.0	-41.49	293.14	2.01	-39.48
COCOC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682657	1	34	-1.0	-41.46	293.20	2.02	-39.44
C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1=NC=CC=C1F	REAL250004682658	0	31	-1.0	-42.01	277.10	1.79	-40.22
C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1=NC=CC=C1F	REAL250004682658	1	31	-1.0	-42.03	277.16	1.81	-40.22
O=C(CCC1=N[N-]N=N1)NC1=CNN=C1C1=NC=CS1	REAL250004682660	0	29	-1.0	-40.45	274.56	0.23	-40.22
O=C(CCC1=NN=N[N-]1)NC1=CNN=C1C1=NC=CS1	REAL250004682660	1	29	-1.0	-40.43	274.61	0.25	-40.18
CC1(C)OCC(CO)(NC(=O)CCC2=N[N-]N=N2)CO1	REAL250004682661	0	38	-1.0	-42.01	301.08	-2.73	-44.74
CC1(C)OCC(CO)(NC(=O)CCC2=NN=N[N-]2)CO1	REAL250004682661	1	38	-1.0	-42.05	301.14	-2.72	-44.77
O=C(CCC1=N[N-]N=N1)N1CCN(C2=NC=CN2)CC1	REAL250004682662	0	35	-1.0	-43.13	288.17	2.69	-40.44
O=C(CCC1=NN=N[N-]1)N1CCN(C2=NC=CN2)CC1	REAL250004682662	1	35	-1.0	-43.19	288.23	2.70	-40.49
COC1=NC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C2N1	REAL250004682663	0	33	-1.0	-41.82	290.39	-0.97	-42.79
COC1=NC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C2N1	REAL250004682663	1	33	-1.0	-41.83	290.45	-0.96	-42.79
CN1CCN(C2CN(C(=O)CCC3=N[N-]N=N3)C2)CC1	REAL250004682664	1	40	-1.0	-39.72	320.32	-0.34	-40.06
CN1CCN(C2CN(C(=O)CCC3=NN=N[N-]3)C2)CC1	REAL250004682664	1	40	-1.0	-39.71	320.38	-0.33	-40.04
COC1=CC(CCO)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682665	0	37	-1.0	-41.88	314.62	0.09	-41.79
COC1=CC(CCO)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682665	1	37	-1.0	-41.85	314.68	0.10	-41.75
CN1CC2(C1)CCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004682666	1	35	-1.0	-39.24	284.52	0.02	-39.22
CN1CC2(C1)CCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004682666	1	35	-1.0	-39.27	284.58	0.04	-39.23
CC(C)C(NC(=O)CCC1=N[N-]N=N1)C1=NOC=N1	REAL250004682667	0	33	-1.0	-42.07	279.63	-1.02	-43.09
CC(C)C(NC(=O)CCC1=NN=N[N-]1)C1=NOC=N1	REAL250004682667	1	33	-1.0	-42.11	279.69	-1.01	-43.12
COC1=CC(SC)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682668	0	34	-1.0	-40.14	300.49	3.01	-37.13
COC1=CC(SC)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682668	1	34	-1.0	-40.17	300.55	3.02	-37.15
CC1CC(CCNC(=O)CCC2=N[N-]N=N2)CC(C)(C)C1	REAL250004682669	0	47	-1.0	-38.58	354.68	5.11	-33.47
CC1CC(CCNC(=O)CCC2=NN=N[N-]2)CC(C)(C)C1	REAL250004682669	1	47	-1.0	-38.59	354.74	5.13	-33.46
O=C(CCC1=N[N-]N=N1)N1CCN2C(=NN=C2C(F)F)C1	REAL250004682670	0	32	-1.0	-42.94	283.04	3.47	-39.47
O=C(CCC1=NN=N[N-]1)N1CCN2C(=NN=C2C(F)F)C1	REAL250004682670	1	32	-1.0	-42.95	283.10	3.49	-39.46
O=C(CCC1=N[N-]N=N1)N(CCO)C1CCSCC1	REAL250004682672	0	37	-1.0	-44.39	298.89	1.87	-42.52
O=C(CCC1=NN=N[N-]1)N(CCO)C1CCSCC1	REAL250004682672	1	37	-1.0	-44.36	298.94	1.88	-42.48
O=C(CCC1=N[N-]N=N1)OC1=CC=C2NC(=O)CC2=C1	REAL250004682673	0	30	-1.0	-39.91	273.28	3.31	-36.60
O=C(CCC1=NN=N[N-]1)OC1=CC=C2NC(=O)CC2=C1	REAL250004682673	1	30	-1.0	-39.96	273.33	3.33	-36.63
CC1(C)CCN(C(=O)CCC2=N[N-]N=N2)CCS1	REAL250004682674	0	36	-1.0	-41.45	284.12	4.46	-36.99
CC1(C)CCN(C(=O)CCC2=NN=N[N-]2)CCS1	REAL250004682674	1	36	-1.0	-41.46	284.18	4.47	-36.99
CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1OC(C)C	REAL250004682675	0	39	-1.0	-39.67	321.03	4.19	-35.48
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1OC(C)C	REAL250004682675	1	39	-1.0	-39.69	321.08	4.21	-35.48
O=C(CCC1=N[N-]N=N1)NCC1=CC=C(OC(F)F)C=N1	REAL250004682677	0	32	-1.0	-44.01	291.90	0.35	-43.66
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(OC(F)F)C=N1	REAL250004682677	1	32	-1.0	-44.04	291.96	0.37	-43.67
COC1=CC(C)=C(NC(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004682678	0	36	-1.0	-41.15	298.84	3.45	-37.70
COC1=CC(C)=C(NC(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004682678	1	36	-1.0	-41.18	298.90	3.47	-37.71
CC(C)C1=NC=CN=C1NNC(=O)CCC1=N[N-]N=N1	REAL250004682679	0	35	-1.0	-39.88	299.59	1.72	-38.16
CC(C)C1=NC=CN=C1NNC(=O)CCC1=NN=N[N-]1	REAL250004682679	1	35	-1.0	-39.83	299.64	1.74	-38.09
CC1=NC(Cl)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682681	0	28	-1.0	-38.21	261.29	2.05	-36.16
CC1=NC(Cl)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682681	1	28	-1.0	-38.25	261.36	2.07	-36.18
O=C(CCC1=N[N-]N=N1)N1CC[C@@H](OC2=CC=NC=C2)C1	REAL250004682682	0	36	-1.0	-41.23	305.26	2.84	-38.39
O=C(CCC1=NN=N[N-]1)N1CC[C@@H](OC2=CC=NC=C2)C1	REAL250004682682	1	36	-1.0	-41.21	305.32	2.85	-38.36
CCN1C=CC=C(CNC(=O)CCC2=N[N-]N=N2)C1=O	REAL250004682683	0	35	-1.0	-51.40	303.27	2.43	-48.97
CCN1C=CC=C(CNC(=O)CCC2=NN=N[N-]2)C1=O	REAL250004682683	1	35	-1.0	-51.38	303.32	2.44	-48.94
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@H]1C1=CC=CC(F)=C1	REAL250004682684	0	33	-1.0	-41.13	291.60	4.18	-36.95
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@H]1C1=CC=CC(F)=C1	REAL250004682684	1	33	-1.0	-41.15	291.66	4.20	-36.95
CCCC1(CO)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682685	0	39	-1.0	-40.67	301.24	2.01	-38.66
CCCC1(CO)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682685	1	39	-1.0	-40.63	301.29	2.02	-38.61
COC1=NN(C)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682686	0	30	-1.0	-40.34	266.70	-1.73	-42.07
COC1=NN(C)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682686	1	30	-1.0	-40.38	266.65	-1.75	-42.13
CCOCC(NC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004682687	0	38	-1.0	-38.76	302.90	1.77	-36.99
CCOCC(NC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004682687	1	38	-1.0	-38.75	302.96	1.79	-36.96
CCNC(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004682688	0	39	-1.0	-42.51	324.71	0.57	-41.94
CCNC(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004682688	1	39	-1.0	-42.50	324.77	0.58	-41.92
COCCC1(NC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004682689	0	36	-1.0	-41.39	295.25	1.44	-39.95
COCCC1(NC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004682689	1	36	-1.0	-41.40	295.31	1.45	-39.95
O=C(CCC1=N[N-]N=N1)NCCC1=CC=CC=C1[N+](=O)[O-]	REAL250004682690	0	34	-1.0	-47.36	298.74	3.83	-43.53
O=C(CCC1=NN=N[N-]1)NCCC1=CC=CC=C1[N+](=O)[O-]	REAL250004682690	1	34	-1.0	-47.33	298.80	3.85	-43.48
CCC1(C)NC(=O)N(NC(=O)CCC2=N[N-]N=N2)C1=O	REAL250004682691	0	34	-1.0	-47.38	295.41	-0.61	-47.99
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CCC1(CC)CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004682707	1	44	-1.0	-39.05	322.74	4.25	-34.80
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CN(C(=O)CCC1=N[N-]N=N1)C1=CC=CC2=C1CCCN2	REAL250004682711	0	38	-1.0	-42.19	309.11	4.71	-37.48
CN(C(=O)CCC1=NN=N[N-]1)C1=CC=CC2=C1CCCN2	REAL250004682711	1	38	-1.0	-42.15	309.17	4.73	-37.42
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COCCN(C(=O)CCC1=N[N-]N=N1)C1CCC(C)C1	REAL250004682715	0	42	-1.0	-43.24	322.70	4.51	-38.73
COCCN(C(=O)CCC1=NN=N[N-]1)C1CCC(C)C1	REAL250004682715	1	42	-1.0	-43.26	322.76	4.52	-38.74
CCOCCOCC(O)CNC(=O)CCC1=N[N-]N=N1	REAL250004682716	0	40	-1.0	-42.77	340.80	-2.22	-44.99
CCOCCOCC(O)CNC(=O)CCC1=NN=N[N-]1	REAL250004682716	1	40	-1.0	-42.75	340.86	-2.21	-44.96
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CC1CN(C(=O)CCC2=N[N-]N=N2)CC(C2CC2)O1	REAL250004682718	0	37	-1.0	-38.00	298.35	3.65	-34.35
CC1CN(C(=O)CCC2=NN=N[N-]2)CC(C2CC2)O1	REAL250004682718	1	37	-1.0	-38.00	298.41	3.67	-34.33
CC(C)CC1=NC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682719	0	36	-1.0	-40.46	303.99	2.54	-37.92
CC(C)CC1=NC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682719	1	36	-1.0	-40.47	304.05	2.56	-37.91
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CSC1=CC=CC=C1CN(C)C(=O)CCC1=NN=N[N-]1	REAL250004682720	1	36	-1.0	-40.21	306.47	5.46	-34.75
CN(C(N)=O)C1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004682721	0	35	-1.0	-45.92	302.08	0.61	-45.31
CN(C(N)=O)C1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004682721	1	35	-1.0	-45.88	302.14	0.63	-45.25
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COC(=O)CN(C(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004682724	0	32	-1.0	-44.54	274.86	3.63	-40.91
COC(=O)CN(C(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004682724	1	32	-1.0	-44.55	274.91	3.64	-40.91
O=C(CCC1=N[N-]N=N1)N1CC(=O)N(C2CC2)C1	REAL250004682725	0	31	-1.0	-39.99	267.50	2.49	-37.50
O=C(CCC1=NN=N[N-]1)N1CC(=O)N(C2CC2)C1	REAL250004682725	1	31	-1.0	-40.02	267.56	2.50	-37.52
N#CC1=CC=C2C(=C1)CCC2NC(=O)CCC1=N[N-]N=N1	REAL250004682726	0	34	-1.0	-42.25	299.15	4.27	-37.98
N#CC1=CC=C2C(=C1)CCC2NC(=O)CCC1=NN=N[N-]1	REAL250004682726	1	34	-1.0	-42.25	299.21	4.28	-37.97
CC(C)C1CN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004682727	0	39	-1.0	-40.28	305.24	6.11	-34.17
CC(C)C1CN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004682727	1	39	-1.0	-40.30	305.30	6.12	-34.18
O=C(CCC1=N[N-]N=N1)NNC(=O)C1CCOC1	REAL250004682728	0	31	-1.0	-41.92	268.91	-1.52	-43.44
O=C(CCC1=NN=N[N-]1)NNC(=O)C1CCOC1	REAL250004682728	1	31	-1.0	-41.94	268.96	-1.51	-43.45
CO[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@@H]1OC	REAL250004682729	0	34	-1.0	-41.19	286.77	0.85	-40.34
CO[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@@H]1OC	REAL250004682729	1	34	-1.0	-41.21	286.83	0.86	-40.35
CC(C)OC(=O)CCC(C)NC(=O)CCC1=N[N-]N=N1	REAL250004682730	0	40	-1.0	-41.15	336.50	3.86	-37.29
CC(C)OC(=O)CCC(C)NC(=O)CCC1=NN=N[N-]1	REAL250004682730	1	40	-1.0	-41.18	336.56	3.88	-37.30
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C#CCN1C=CC(CN(CC)C(=O)CCC2=NN=N[N-]2)=N1	REAL250004682732	1	37	-1.0	-43.59	325.86	4.82	-38.77
CC(=O)N1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004682733	0	39	-1.0	-46.62	315.22	1.91	-44.71
CC(=O)N1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004682733	1	39	-1.0	-46.64	315.28	1.92	-44.72
CCOC1CC(O)(CNC(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004682734	0	43	-1.0	-40.72	342.52	0.21	-40.51
CCOC1CC(O)(CNC(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004682734	1	43	-1.0	-40.70	342.58	0.23	-40.47
O=C(CCC1=N[N-]N=N1)NCCCC1=CC=CC=C1F	REAL250004682735	0	35	-1.0	-41.22	306.15	4.28	-36.94
O=C(CCC1=NN=N[N-]1)NCCCC1=CC=CC=C1F	REAL250004682735	1	35	-1.0	-41.24	306.20	4.29	-36.95
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O=C(CCC1=NN=N[N-]1)NCC1=NC=NN1C1=CC=CC=C1	REAL250004682736	1	35	-1.0	-40.99	306.47	4.92	-36.07
CC1=CC(N2C=CC=N2)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682737	0	36	-1.0	-41.81	307.75	4.62	-37.19
CC1=CC(N2C=CC=N2)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682737	1	36	-1.0	-41.77	307.69	4.60	-37.17
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=C1CCO2	REAL250004682738	0	31	-1.0	-40.02	267.35	2.45	-37.57
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=C1CCO2	REAL250004682738	1	31	-1.0	-40.05	267.40	2.46	-37.59
O=C(CCC1=N[N-]N=N1)N1CCC(N2CCC2)C(F)C1	REAL250004682739	0	38	-1.0	-43.32	301.55	1.30	-42.02
O=C(CCC1=NN=N[N-]1)N1CCC(N2CCC2)C(F)C1	REAL250004682739	1	38	-1.0	-43.30	301.60	1.31	-41.99
N#CC1=CC(CNC(=O)CCC2=N[N-]N=N2)=CC=N1	REAL250004682740	0	29	-1.0	-42.78	273.45	1.23	-41.55
N#CC1=CC(CNC(=O)CCC2=NN=N[N-]2)=CC=N1	REAL250004682740	1	29	-1.0	-42.78	273.51	1.24	-41.54
C#CCN1C=C(CNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682741	0	31	-1.0	-43.75	287.74	1.87	-41.88
C#CCN1C=C(CNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682741	1	31	-1.0	-43.75	287.69	1.86	-41.89
CC(C)(C)C1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004682743	0	39	-1.0	-38.41	300.99	2.99	-35.42
CC(C)(C)C1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004682743	1	39	-1.0	-38.35	301.04	3.01	-35.34
CC(O)CC1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682744	0	39	-1.0	-40.36	297.85	1.96	-38.40
CC(O)CC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682744	1	39	-1.0	-40.35	297.91	1.97	-38.38
CC1=CC=C(C2=NC=CN2)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682745	0	36	-1.0	-50.67	307.95	3.95	-46.72
CC1=CC=C(C2=NC=CN2)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682745	1	36	-1.0	-50.71	308.01	3.96	-46.75
CS(=O)(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004682746	0	32	-1.0	-46.75	289.99	-1.39	-48.14
CS(=O)(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004682746	1	32	-1.0	-46.74	290.05	-1.38	-48.12
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O=C(CCC1=NN=N[N-]1)NC(CC(F)(F)F)C1CC1	REAL250004682747	1	32	-1.0	-41.63	279.90	3.59	-38.04
CC(C)CC1(CO)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682748	0	42	-1.0	-41.71	314.42	2.00	-39.71
CC(C)CC1(CO)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682748	1	42	-1.0	-41.73	314.48	2.02	-39.71
O=C(CCC1=N[N-]N=N1)NC1CC1C1=CC=CC(F)=C1	REAL250004682749	0	33	-1.0	-40.47	286.61	4.38	-36.09
O=C(CCC1=NN=N[N-]1)NC1CC1C1=CC=CC(F)=C1	REAL250004682749	1	33	-1.0	-40.46	286.66	4.39	-36.07
CN(C(=O)CCC1=N[N-]N=N1)C1CCC(C)(C)C1	REAL250004682750	0	38	-1.0	-39.27	294.92	4.60	-34.67
CN(C(=O)CCC1=NN=N[N-]1)C1CCC(C)(C)C1	REAL250004682750	1	38	-1.0	-39.25	294.98	4.61	-34.64
CC1CN(C(=O)CCC2=N[N-]N=N2)CC2(CCOCC2)O1	REAL250004682751	0	41	-1.0	-38.76	315.74	2.23	-36.53
CC1CN(C(=O)CCC2=NN=N[N-]2)CC2(CCOCC2)O1	REAL250004682751	1	41	-1.0	-38.75	315.79	2.25	-36.50
CS(=O)(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004682752	0	35	-1.0	-46.26	299.62	-0.41	-46.67
CS(=O)(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004682752	1	35	-1.0	-46.29	299.68	-0.39	-46.68
C[C@@H](C1CCCCC1)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004682753	0	41	-1.0	-39.89	310.47	5.94	-33.95
C[C@@H](C1CCCCC1)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004682753	1	41	-1.0	-39.86	310.53	5.95	-33.91
C[C@@H]1CN(CCN(C)C(=O)CCC2=N[N-]N=N2)C[C@H](C)O1	REAL250004682754	0	44	-1.0	-40.63	346.23	1.79	-38.84
C[C@@H]1CN(CCN(C)C(=O)CCC2=NN=N[N-]2)C[C@H](C)O1	REAL250004682754	1	44	-1.0	-40.59	346.29	1.80	-38.79
CC1=CC=C(CN(C)C(=O)CCC2=N[N-]N=N2)N=C1	REAL250004682755	0	34	-1.0	-46.00	292.10	3.64	-42.36
CC1=CC=C(CN(C)C(=O)CCC2=NN=N[N-]2)N=C1	REAL250004682755	1	34	-1.0	-45.97	292.15	3.66	-42.31
CCC(C)N1N=CC(NC(=O)CCC2=N[N-]N=N2)=C1C	REAL250004682756	0	38	-1.0	-43.84	312.53	3.03	-40.81
CCC(C)N1N=CC(NC(=O)CCC2=NN=N[N-]2)=C1C	REAL250004682756	1	38	-1.0	-43.81	312.59	3.05	-40.76
CC1=CC=CC(CCNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004682757	0	34	-1.0	-43.79	294.89	2.29	-41.50
CC1=CC=CC(CCNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004682757	1	34	-1.0	-43.81	294.95	2.30	-41.51
COC1(C)CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682758	0	36	-1.0	-40.78	279.66	2.27	-38.51
COC1(C)CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682758	1	36	-1.0	-40.78	279.71	2.28	-38.50
CC1(O)CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004682759	0	36	-1.0	-41.48	274.90	1.87	-39.61
CC1(O)CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004682759	1	36	-1.0	-41.48	274.95	1.88	-39.60
C=C(C)CN(CC1=CC=CC=C1)C(=O)CCC1=N[N-]N=N1	REAL250004682760	0	39	-1.0	-41.11	324.13	6.80	-34.31
C=C(C)CN(CC1=CC=CC=C1)C(=O)CCC1=NN=N[N-]1	REAL250004682760	1	39	-1.0	-41.12	324.18	6.81	-34.31
CC1OCCC12CN(C(=O)CCC1=N[N-]N=N1)CC(C)O2	REAL250004682761	0	41	-1.0	-39.04	306.94	2.04	-37.00
CC1OCCC12CN(C(=O)CCC1=NN=N[N-]1)CC(C)O2	REAL250004682761	1	41	-1.0	-39.07	306.99	2.05	-37.02
C[C@@H](CC1CCCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004682762	0	41	-1.0	-39.49	319.31	4.66	-34.83
C[C@@H](CC1CCCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004682762	1	41	-1.0	-39.53	319.36	4.67	-34.86
CC(C)C1=CC=CC2=C1CCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004682763	0	42	-1.0	-39.46	329.65	6.76	-32.70
CC(C)C1=CC=CC2=C1CCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004682763	1	42	-1.0	-39.44	329.71	6.78	-32.66
CCCC1CCC(N(C)C(=O)CCC2=N[N-]N=N2)CC1	REAL250004682764	0	44	-1.0	-39.65	322.44	6.22	-33.43
CCCC1CCC(N(C)C(=O)CCC2=NN=N[N-]2)CC1	REAL250004682764	1	44	-1.0	-39.68	322.50	6.24	-33.44
CC1(CC2=CC=CC=C2)CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682765	0	39	-1.0	-41.42	322.49	6.06	-35.36
CC1(CC2=CC=CC=C2)CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682765	1	39	-1.0	-41.40	322.54	6.08	-35.32
O=C(CCC1=N[N-]N=N1)NCCCOC1CCCCO1	REAL250004682767	0	40	-1.0	-41.09	327.75	1.86	-39.23
O=C(CCC1=NN=N[N-]1)NCCCOC1CCCCO1	REAL250004682767	1	40	-1.0	-41.10	327.80	1.88	-39.22
CCOC(=O)C1CSCN1C(=O)CCC1=N[N-]N=N1	REAL250004682768	0	33	-1.0	-43.27	293.36	4.24	-39.03
CCOC(=O)C1CSCN1C(=O)CCC1=NN=N[N-]1	REAL250004682768	1	33	-1.0	-43.29	293.41	4.26	-39.03
O=C(CCC1=N[N-]N=N1)NCC1=NC=CC=C1F	REAL250004682769	0	28	-1.0	-42.38	257.91	0.88	-41.50
O=C(CCC1=NN=N[N-]1)NCC1=NC=CC=C1F	REAL250004682769	1	28	-1.0	-42.40	257.96	0.90	-41.50
COC1(CNC(=O)CCC2=N[N-]N=N2)CCC(C)CC1	REAL250004682770	0	42	-1.0	-38.28	323.33	2.69	-35.59
COC1(CNC(=O)CCC2=NN=N[N-]2)CCC(C)CC1	REAL250004682770	1	42	-1.0	-38.31	323.39	2.70	-35.61
CC1CCC(C)(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004682771	0	41	-1.0	-38.15	310.49	4.14	-34.01
CC1CCC(C)(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004682771	1	41	-1.0	-38.16	310.54	4.15	-34.01
C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1Cl	REAL250004682772	0	32	-1.0	-40.35	287.75	3.97	-36.38
C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1Cl	REAL250004682772	1	32	-1.0	-40.39	287.81	3.98	-36.41
CC1=NOC(C2CN(C(=O)CCC3=N[N-]N=N3)C2)=N1	REAL250004682773	0	31	-1.0	-42.17	277.69	0.60	-41.57
CC1=NOC(C2CN(C(=O)CCC3=NN=N[N-]3)C2)=N1	REAL250004682773	1	31	-1.0	-42.15	277.74	0.62	-41.53
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O=C(CCC1=N[N-]N=N1)NCC1=CC=C(C2=NN=CO2)C=C1	REAL250004682776	0	34	-1.0	-44.72	308.53	-1.38	-46.10
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(C2=NN=CO2)C=C1	REAL250004682776	1	34	-1.0	-44.68	308.59	-1.37	-46.05
O=C(CCC1=N[N-]N=N1)NCC(CO)CC1=CC=NC=C1	REAL250004682777	0	38	-1.0	-42.72	318.47	0.31	-42.41
O=C(CCC1=NN=N[N-]1)NCC(CO)CC1=CC=NC=C1	REAL250004682777	1	38	-1.0	-42.72	318.53	0.32	-42.40
O=C(CCC1=N[N-]N=N1)N1CCOC2(CCCCC2)C1	REAL250004682778	0	40	-1.0	-38.44	303.11	3.98	-34.46
O=C(CCC1=NN=N[N-]1)N1CCOC2(CCCCC2)C1	REAL250004682778	1	40	-1.0	-38.43	303.17	4.00	-34.43
CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C(=O)N1C	REAL250004682779	0	35	-1.0	-50.29	299.03	1.91	-48.38
CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C(=O)N1C	REAL250004682779	1	35	-1.0	-50.25	299.09	1.93	-48.32
COC(=O)CC[C@@H](NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004682780	0	37	-1.0	-45.66	328.30	2.47	-43.19
COC(=O)CC[C@@H](NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004682780	1	37	-1.0	-45.69	328.35	2.48	-43.21
C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1CCCC2=CC=CC=C21	REAL250004682781	0	42	-1.0	-39.96	326.88	5.54	-34.42
C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1CCCC2=CC=CC=C21	REAL250004682781	1	42	-1.0	-39.97	326.94	5.56	-34.41
CC1OCCC12CN(C(=O)CCC1=N[N-]N=N1)CCO2	REAL250004682782	0	38	-1.0	-38.79	297.63	1.32	-37.47
CC1OCCC12CN(C(=O)CCC1=NN=N[N-]1)CCO2	REAL250004682782	1	38	-1.0	-38.81	297.69	1.33	-37.48
COC1=CC=C([C@@H]2C[C@H]2NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682783	0	37	-1.0	-41.72	314.69	3.41	-38.31
COC1=CC=C([C@@H]2C[C@H]2NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682783	1	37	-1.0	-41.76	314.75	3.43	-38.33
CCC(C)(C)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682784	0	41	-1.0	-39.64	321.88	5.37	-34.27
CCC(C)(C)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682784	1	41	-1.0	-39.64	321.94	5.38	-34.26
O=C(CCC1=N[N-]N=N1)NNC1=CC=CC(F)=C1[N+](=O)[O-]	REAL250004682785	0	30	-1.0	-46.27	283.94	3.14	-43.13
O=C(CCC1=NN=N[N-]1)NNC1=CC=CC(F)=C1[N+](=O)[O-]	REAL250004682785	1	30	-1.0	-46.28	284.00	3.16	-43.12
CN1C(=O)CC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C21	REAL250004682786	0	34	-1.0	-43.36	294.63	3.01	-40.35
CN1C(=O)CC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C21	REAL250004682786	1	34	-1.0	-43.34	294.69	3.02	-40.32
CCC(C)C1=NN=C(C(C)NC(=O)CCC2=N[N-]N=N2)N1	REAL250004682787	0	40	-1.0	-43.30	332.12	2.63	-40.67
CCC(C)C1=NN=C(C(C)NC(=O)CCC2=NN=N[N-]2)N1	REAL250004682787	1	40	-1.0	-43.27	332.18	2.65	-40.62
O=C(CCC1=N[N-]N=N1)N[C@@H]1CCCC2=CC=C(F)C=C21	REAL250004682788	0	36	-1.0	-44.60	297.34	4.47	-40.13
O=C(CCC1=NN=N[N-]1)N[C@@H]1CCCC2=CC=C(F)C=C21	REAL250004682788	1	36	-1.0	-44.62	297.40	4.48	-40.14
CC1=CC=C2C(=C1)CCN2C(=O)CCC1=N[N-]N=N1	REAL250004682789	0	33	-1.0	-41.03	273.45	5.19	-35.84
CC1=CC=C2C(=C1)CCN2C(=O)CCC1=NN=N[N-]1	REAL250004682789	1	33	-1.0	-41.02	273.51	5.20	-35.82
CC1CCSCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682790	0	33	-1.0	-41.86	264.33	4.10	-37.76
CC1CCSCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682790	1	33	-1.0	-41.86	264.39	4.12	-37.74
O=C(CCC1=N[N-]N=N1)N[C@H]1CCCC2=CC=C(F)C=C21	REAL250004682791	0	36	-1.0	-44.59	297.35	4.45	-40.14
O=C(CCC1=NN=N[N-]1)N[C@H]1CCCC2=CC=C(F)C=C21	REAL250004682791	1	36	-1.0	-44.61	297.41	4.46	-40.15
COC1(C)CCCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004682792	0	39	-1.0	-41.71	288.87	3.86	-37.85
COC1(C)CCCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004682792	1	39	-1.0	-41.73	288.93	3.87	-37.86
CC(CNC(=O)CCC1=N[N-]N=N1)NC(=O)OC(C)(C)C	REAL250004682793	0	42	-1.0	-40.88	344.00	0.65	-40.23
CC(CNC(=O)CCC1=NN=N[N-]1)NC(=O)OC(C)(C)C	REAL250004682793	1	42	-1.0	-40.86	344.05	0.67	-40.19
O=C(CCC1=NN=N[N-]1)NCC1=CC2=CC=CN=C2C=C1	REAL250004682795	0	34	-1.0	-42.17	298.77	3.07	-39.10
O=C(CCC1=N[N-]N=N1)NCC1=CC2=CC=CN=C2C=C1	REAL250004682795	1	34	-1.0	-42.21	298.71	3.05	-39.16
CC1=CC=C(C2CCN(C(=O)CCC3=N[N-]N=N3)C2)C(C)=C1	REAL250004682796	0	42	-1.0	-40.24	336.73	6.72	-33.52
CC1=CC=C(C2CCN(C(=O)CCC3=NN=N[N-]3)C2)C(C)=C1	REAL250004682796	1	42	-1.0	-40.23	336.79	6.74	-33.49
O=C(CCC1=N[N-]N=N1)NC(CF)C1=CC=CC=C1	REAL250004682797	0	32	-1.0	-41.77	278.69	3.64	-38.13
O=C(CCC1=NN=N[N-]1)NC(CF)C1=CC=CC=C1	REAL250004682797	1	32	-1.0	-41.76	278.75	3.66	-38.10
CN1N=C(C2CCCO2)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682799	0	37	-1.0	-44.00	309.92	2.15	-41.85
CN1N=C(C2CCCO2)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682799	1	37	-1.0	-44.01	309.97	2.16	-41.85
CC(NC(=O)CCC1=N[N-]N=N1)C1=NC=NN1C	REAL250004682800	0	31	-1.0	-40.70	273.14	1.64	-39.06
CC(NC(=O)CCC1=NN=N[N-]1)C1=NC=NN1C	REAL250004682800	1	31	-1.0	-40.72	273.20	1.65	-39.07
CN(C(=O)CCC1=N[N-]N=N1)C1=CC=C2C=CNC2=C1	REAL250004682801	0	33	-1.0	-43.21	284.98	4.36	-38.85
CN(C(=O)CCC1=NN=N[N-]1)C1=CC=C2C=CNC2=C1	REAL250004682801	1	33	-1.0	-43.23	285.04	4.37	-38.86
CCC(NC(=O)CCC1=N[N-]N=N1)C(OC)OC	REAL250004682802	0	36	-1.0	-39.07	289.48	0.20	-38.87
CCC(NC(=O)CCC1=NN=N[N-]1)C(OC)OC	REAL250004682802	1	36	-1.0	-39.07	289.54	0.22	-38.85
CC1CSCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682803	0	33	-1.0	-41.39	272.91	4.09	-37.30
CC1CSCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682803	1	33	-1.0	-41.41	272.97	4.11	-37.30
C[C@H]1COC(C)(C)CN1C(=O)CCC1=N[N-]N=N1	REAL250004682804	0	36	-1.0	-38.29	282.53	2.71	-35.58
C[C@H]1COC(C)(C)CN1C(=O)CCC1=NN=N[N-]1	REAL250004682804	1	36	-1.0	-38.27	282.59	2.73	-35.54
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(Cl)N=C1	REAL250004682805	0	31	-1.0	-40.37	286.93	2.17	-38.20
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(Cl)N=C1	REAL250004682805	1	31	-1.0	-40.36	286.87	2.16	-38.20
CN(CC1=CC(F)=CC(F)=C1)C(=O)CCC1=N[N-]N=N1	REAL250004682806	0	32	-1.0	-40.70	287.60	4.94	-35.76
CN(CC1=CC(F)=CC(F)=C1)C(=O)CCC1=NN=N[N-]1	REAL250004682806	1	32	-1.0	-40.73	287.66	4.96	-35.77
O=C(CCC1=N[N-]N=N1)N1CCC(CC(F)(F)F)C1	REAL250004682807	0	32	-1.0	-40.33	278.51	3.71	-36.62
O=C(CCC1=NN=N[N-]1)N1CCC(CC(F)(F)F)C1	REAL250004682807	1	32	-1.0	-40.35	278.57	3.72	-36.63
CSC1=CC(O)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682808	0	31	-1.0	-40.56	279.92	0.84	-39.72
CSC1=CC(O)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682808	1	31	-1.0	-40.56	279.98	0.86	-39.70
CC(C)(C)OC(=O)C(C)(C)CNC(=O)CCC1=N[N-]N=N1	REAL250004682809	0	43	-1.0	-42.38	343.64	3.92	-38.46
CC(C)(C)OC(=O)C(C)(C)CNC(=O)CCC1=NN=N[N-]1	REAL250004682809	1	43	-1.0	-42.41	343.70	3.94	-38.47
CC1=CC(=O)C2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C2N1	REAL250004682810	0	35	-1.0	-60.14	303.47	2.99	-57.15
CC1=CC(=O)C2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C2N1	REAL250004682810	1	35	-1.0	-60.14	303.52	3.00	-57.14
O=C(CCC1=NN=N[N-]1)NCC(CO)CC1=CC=CN=C1	REAL250004682812	0	38	-1.0	-41.59	317.45	0.17	-41.42
O=C(CCC1=N[N-]N=N1)NCC(CO)CC1=CC=CN=C1	REAL250004682812	1	38	-1.0	-41.56	317.40	0.15	-41.41
C[C@H](CO)N(CC1=CC=CC=C1)C(=O)CCC1=N[N-]N=N1	REAL250004682813	0	39	-1.0	-44.77	314.42	2.62	-42.15
C[C@H](CO)N(CC1=CC=CC=C1)C(=O)CCC1=NN=N[N-]1	REAL250004682813	1	39	-1.0	-44.77	314.47	2.64	-42.13
O=C(CCC1=N[N-]N=N1)NCC(F)(F)C(F)F	REAL250004682814	0	25	-1.0	-40.32	243.77	0.93	-39.39
O=C(CCC1=NN=N[N-]1)NCC(F)(F)C(F)F	REAL250004682814	1	25	-1.0	-40.31	243.82	0.95	-39.36
CC1(C)CCCN(C(=O)CCC2=N[N-]N=N2)C1C#N	REAL250004682815	0	36	-1.0	-46.58	283.35	4.01	-42.57
CC1(C)CCCN(C(=O)CCC2=NN=N[N-]2)C1C#N	REAL250004682815	1	36	-1.0	-46.62	283.40	4.02	-42.60
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O=C(CCC1=NN=N[N-]1)NC1CCCC(C2=CC=CC=C2)C1	REAL250004682817	1	42	-1.0	-39.90	337.24	5.84	-34.06
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CC1(C)CC2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C2O1	REAL250004682821	1	37	-1.0	-41.63	308.87	3.82	-37.81
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COC1=CC(CNC(=O)CCC2=NN=N[N-]2)=CC=C1C#N	REAL250004682825	1	34	-1.0	-42.65	307.36	2.43	-40.22
CC1COCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004682828	0	36	-1.0	-39.56	288.04	1.15	-38.41
CC1COCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004682828	1	36	-1.0	-39.55	288.10	1.16	-38.39
CC1=CC2=CC(CNC(=O)CCC3=N[N-]N=N3)=CC=C2N1	REAL250004682829	0	36	-1.0	-41.86	310.85	3.31	-38.55
CC1=CC2=CC(CNC(=O)CCC3=NN=N[N-]3)=CC=C2N1	REAL250004682829	1	36	-1.0	-41.86	310.91	3.32	-38.54
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CC1=NN=C(C(C)NC(=O)CCC2=N[N-]N=N2)N1	REAL250004682833	0	31	-1.0	-44.50	273.16	0.80	-43.70
CC1=NN=C(C(C)NC(=O)CCC2=NN=N[N-]2)N1	REAL250004682833	1	31	-1.0	-44.52	273.22	0.81	-43.71
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O=C(CCC1=NN=N[N-]1)N1CCCC(F)(CO)C1	REAL250004682835	1	33	-1.0	-46.97	271.98	0.18	-46.79
COC(=O)N1CCC(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004682836	0	40	-1.0	-44.18	327.52	1.77	-42.41
COC(=O)N1CCC(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004682836	1	40	-1.0	-44.18	327.58	1.79	-42.39
CNC(=O)CCC1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682837	0	42	-1.0	-51.47	327.93	2.41	-49.06
CNC(=O)CCC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682837	1	42	-1.0	-51.48	327.99	2.42	-49.06
O=C(CCC1=N[N-]N=N1)NNC1=CC=CC(F)=N1	REAL250004682838	0	27	-1.0	-41.58	252.13	1.43	-40.15
O=C(CCC1=NN=N[N-]1)NNC1=CC=CC(F)=N1	REAL250004682838	1	27	-1.0	-41.58	252.19	1.45	-40.13
O=C(CCC1=N[N-]N=N1)NCC1(C(F)(F)F)CC1	REAL250004682840	0	29	-1.0	-39.86	266.80	2.14	-37.72
O=C(CCC1=NN=N[N-]1)NCC1(C(F)(F)F)CC1	REAL250004682840	1	29	-1.0	-39.87	266.86	2.15	-37.72
O=C(CCC1=N[N-]N=N1)N1CCC=C(C2=CC=NC=C2)C1	REAL250004682841	0	36	-1.0	-41.00	303.89	4.63	-36.37
O=C(CCC1=NN=N[N-]1)N1CCC=C(C2=CC=NC=C2)C1	REAL250004682841	1	36	-1.0	-40.99	303.95	4.64	-36.35
O=C(CCC1=N[N-]N=N1)NCC(F)(F)Br	REAL250004682842	0	22	-1.0	-36.89	231.92	0.73	-36.16
O=C(CCC1=NN=N[N-]1)NCC(F)(F)Br	REAL250004682842	1	22	-1.0	-36.89	231.98	0.74	-36.15
O=C(CCC1=N[N-]N=N1)NC1=NN2CCCCC2=C1	REAL250004682843	0	33	-1.0	-42.83	275.28	2.94	-39.89
O=C(CCC1=NN=N[N-]1)NC1=NN2CCCCC2=C1	REAL250004682843	1	33	-1.0	-42.87	275.33	2.95	-39.92
CC(CC1CCOCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004682844	0	39	-1.0	-40.18	310.39	2.26	-37.92
CC(CC1CCOCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004682844	1	39	-1.0	-40.20	310.45	2.27	-37.93
N#CC1=NN(CCNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682845	0	29	-1.0	-49.39	276.21	1.56	-47.83
N#CC1=NN(CCNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682845	1	29	-1.0	-49.41	276.15	1.54	-47.87
CCOC(=O)CC(C)(C)CC(=O)C(=O)CCC1=N[N-]N=N1	REAL250004682846	0	40	-1.0	-42.08	326.26	5.27	-36.81
CCOC(=O)CC(C)(C)CC(=O)C(=O)CCC1=NN=N[N-]1	REAL250004682846	1	40	-1.0	-42.13	326.31	5.28	-36.85
CN(CC1=NNC(=O)O1)C(=O)CCC1=N[N-]N=N1	REAL250004682847	1	28	-1.0	-43.78	255.95	-2.66	-46.44
CC1(C)COC(=O)C1NC(=O)CCC1=N[N-]N=N1	REAL250004682848	0	32	-1.0	-46.67	270.70	1.73	-44.94
CC1(C)COC(=O)C1NC(=O)CCC1=NN=N[N-]1	REAL250004682848	1	32	-1.0	-46.69	270.76	1.74	-44.95
CCCN(NC(=O)CCC1=N[N-]N=N1)C(=O)OC(C)(C)C	REAL250004682849	0	42	-1.0	-40.74	340.41	3.55	-37.19
CCCN(NC(=O)CCC1=NN=N[N-]1)C(=O)OC(C)(C)C	REAL250004682849	1	42	-1.0	-40.69	340.47	3.57	-37.12
CN(C)S(=O)(=O)NCCNC(=O)CCC1=N[N-]N=N1	REAL250004682850	0	35	-1.0	-45.66	310.96	-3.77	-49.43
CN(C)S(=O)(=O)NCCNC(=O)CCC1=NN=N[N-]1	REAL250004682850	1	35	-1.0	-45.71	311.02	-3.75	-49.46
O=C(CCC1=N[N-]N=N1)NC(C1CCC1)C1CCC1	REAL250004682851	0	39	-1.0	-39.58	310.00	4.54	-35.04
O=C(CCC1=NN=N[N-]1)NC(C1CCC1)C1CCC1	REAL250004682851	1	39	-1.0	-39.60	310.06	4.55	-35.05
CCC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1Cl	REAL250004682852	0	32	-1.0	-38.08	288.38	4.42	-33.66
CCC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1Cl	REAL250004682852	1	32	-1.0	-38.09	288.43	4.44	-33.65
CCOC1CC2(C1)CCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004682853	0	40	-1.0	-40.08	324.73	3.80	-36.28
CCOC1CC2(C1)CCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004682853	1	40	-1.0	-40.06	324.79	3.81	-36.25
CN1C=CC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2C1=O	REAL250004682854	0	35	-1.0	-55.56	303.42	3.65	-51.91
CN1C=CC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2C1=O	REAL250004682854	1	35	-1.0	-55.58	303.47	3.67	-51.91
NS(=O)(=O)CCOCCNC(=O)CCC1=N[N-]N=N1	REAL250004682855	0	34	-1.0	-48.65	309.85	-5.24	-53.89
NS(=O)(=O)CCOCCNC(=O)CCC1=NN=N[N-]1	REAL250004682855	1	34	-1.0	-48.69	309.91	-5.23	-53.92
NC(=O)N1CCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004682856	0	35	-1.0	-47.65	295.27	-1.65	-49.30
NC(=O)N1CCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004682856	1	35	-1.0	-47.64	295.33	-1.63	-49.27
O=C(CCC1=N[N-]N=N1)NCCC1=CNC(=O)C=C1	REAL250004682857	0	32	-1.0	-48.53	283.69	0.35	-48.18
O=C(CCC1=NN=N[N-]1)NCCC1=CNC(=O)C=C1	REAL250004682857	1	32	-1.0	-48.51	283.75	0.37	-48.14
CC1=NOC(C)=C1C(C)(C)NC(=O)CCC1=N[N-]N=N1	REAL250004682858	0	37	-1.0	-39.39	294.31	2.97	-36.42
CC1=NOC(C)=C1C(C)(C)NC(=O)CCC1=NN=N[N-]1	REAL250004682858	1	37	-1.0	-39.37	294.37	2.99	-36.38
COC1=CC(C)=C(NC(=O)CCC2=N[N-]N=N2)C(C)=C1C	REAL250004682859	0	39	-1.0	-40.84	315.27	4.25	-36.59
COC1=CC(C)=C(NC(=O)CCC2=NN=N[N-]2)C(C)=C1C	REAL250004682859	1	39	-1.0	-40.88	315.33	4.27	-36.61
CSCC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682861	0	36	-1.0	-39.95	323.71	4.59	-35.36
CSCC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682861	1	36	-1.0	-39.98	323.76	4.60	-35.38
CC(O)C1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1F	REAL250004682862	0	33	-1.0	-39.71	287.67	0.92	-38.79
CC(O)C1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1F	REAL250004682862	1	33	-1.0	-39.69	287.72	0.93	-38.76
O=C(CCC1=N[N-]N=N1)N1CCCC(C2=CC=NC=C2)C1	REAL250004682863	0	38	-1.0	-41.24	307.77	4.52	-36.72
O=C(CCC1=NN=N[N-]1)N1CCCC(C2=CC=NC=C2)C1	REAL250004682863	1	38	-1.0	-41.25	307.83	4.54	-36.71
CC1CC(C2=CC=CC=C2)N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682864	0	39	-1.0	-41.14	319.47	6.75	-34.39
CC1CC(C2=CC=CC=C2)N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682864	1	39	-1.0	-41.10	319.52	6.76	-34.34
O=C(CCC1=N[N-]N=N1)NC[C@H](O)CC1=CC=CC=C1	REAL250004682865	0	36	-1.0	-40.83	310.44	1.02	-39.81
O=C(CCC1=NN=N[N-]1)NC[C@H](O)CC1=CC=CC=C1	REAL250004682865	1	36	-1.0	-40.88	310.50	1.04	-39.84
O=C(CCC1=N[N-]N=N1)NC1=CC(Cl)=C(O)C=C1F	REAL250004682866	1	27	-1.0	-39.45	264.46	0.38	-39.07
O=C(CCC1=NN=N[N-]1)NC1=CC(Cl)=C(O)C=C1F	REAL250004682866	1	27	-1.0	-39.40	264.52	0.40	-39.00
CC1=CC=CC(CCCNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004682867	0	37	-1.0	-42.14	316.38	3.08	-39.06
CC1=CC=CC(CCCNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004682867	1	37	-1.0	-42.12	316.44	3.09	-39.03
O=C(CCC1=NN=N[N-]1)NCC1(C2=CC=CC=N2)CCC1	REAL250004682868	0	38	-1.0	-39.81	313.76	3.63	-36.18
O=C(CCC1=N[N-]N=N1)NCC1(C2=CC=CC=N2)CCC1	REAL250004682868	1	38	-1.0	-39.80	313.70	3.62	-36.18
O=C(CCC1=N[N-]N=N1)N1CC(C2=CC=CC(F)=C2)C1	REAL250004682869	0	33	-1.0	-41.04	288.82	4.90	-36.14
O=C(CCC1=NN=N[N-]1)N1CC(C2=CC=CC(F)=C2)C1	REAL250004682869	1	33	-1.0	-41.02	288.87	4.92	-36.10
C=CCCCCCCNC(=O)CCC1=N[N-]N=N1	REAL250004682870	0	38	-1.0	-38.92	317.98	4.13	-34.79
C=CCCCCCCNC(=O)CCC1=NN=N[N-]1	REAL250004682870	1	38	-1.0	-38.92	318.04	4.14	-34.78
CC(NC(=O)CCC1=N[N-]N=N1)C1=C(F)C=NC=C1F	REAL250004682871	0	31	-1.0	-39.30	279.14	1.94	-37.36
CC(NC(=O)CCC1=NN=N[N-]1)C1=C(F)C=NC=C1F	REAL250004682871	1	31	-1.0	-39.29	279.20	1.95	-37.34
C#CCN(CC1=CC=CC=C1)C(=O)CCC1=N[N-]N=N1	REAL250004682872	0	34	-1.0	-41.26	302.06	6.30	-34.96
C#CCN(CC1=CC=CC=C1)C(=O)CCC1=NN=N[N-]1	REAL250004682872	1	34	-1.0	-41.30	302.11	6.31	-34.99
O=C(CCC1=N[N-]N=N1)NC1=CC=C(OCCCO)C=C1	REAL250004682873	0	37	-1.0	-43.43	315.79	0.25	-43.18
O=C(CCC1=NN=N[N-]1)NC1=CC=C(OCCCO)C=C1	REAL250004682873	1	37	-1.0	-43.43	315.85	0.28	-43.15
CC1=CC([N+](=O)[O-])=CC=C1NNC(=O)CCC1=N[N-]N=N1	REAL250004682874	0	33	-1.0	-40.47	294.42	3.58	-36.89
CC1=CC([N+](=O)[O-])=CC=C1NNC(=O)CCC1=NN=N[N-]1	REAL250004682874	1	33	-1.0	-40.49	294.48	3.60	-36.89
CC1=NOC(C2CCCCN2C(=O)CCC2=N[N-]N=N2)=N1	REAL250004682875	0	37	-1.0	-45.13	301.44	2.83	-42.30
CC1=NOC(C2CCCCN2C(=O)CCC2=NN=N[N-]2)=N1	REAL250004682875	1	37	-1.0	-45.14	301.50	2.85	-42.29
CC(C)C(NC(=O)CCC1=N[N-]N=N1)C1=NN=CN1C	REAL250004682876	0	37	-1.0	-44.22	304.32	3.26	-40.96
CC(C)C(NC(=O)CCC1=NN=N[N-]1)C1=NN=CN1C	REAL250004682876	1	37	-1.0	-44.24	304.37	3.28	-40.96
COC(=O)C(C)(C)CCNC(=O)CCC1=N[N-]N=N1	REAL250004682877	0	37	-1.0	-41.34	308.08	2.14	-39.20
COC(=O)C(C)(C)CCNC(=O)CCC1=NN=N[N-]1	REAL250004682877	1	37	-1.0	-41.34	308.13	2.16	-39.18
CCC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1F	REAL250004682878	0	32	-1.0	-38.95	280.24	4.03	-34.92
CCC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1F	REAL250004682878	1	32	-1.0	-38.97	280.30	4.05	-34.92
CC(C)CN(C(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004682879	0	38	-1.0	-39.90	296.42	5.92	-33.98
CC(C)CN(C(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004682879	1	38	-1.0	-39.88	296.48	5.93	-33.95
CC1=NOC(C2CCCN2C(=O)CCC2=N[N-]N=N2)=N1	REAL250004682880	0	34	-1.0	-45.35	292.22	1.33	-44.02
CC1=NOC(C2CCCN2C(=O)CCC2=NN=N[N-]2)=N1	REAL250004682880	1	34	-1.0	-45.33	292.27	1.34	-43.99
CN1N=CC(NC(=O)CCC2=NN=N[N-]2)=C1C1=CC=CC=C1	REAL250004682881	0	36	-1.0	-42.47	308.74	3.80	-38.67
CN1N=CC(NC(=O)CCC2=N[N-]N=N2)=C1C1=CC=CC=C1	REAL250004682881	1	36	-1.0	-42.50	308.68	3.79	-38.71
O=C(CCC1=N[N-]N=N1)NNC1=NC=CN=C1C1CCC1	REAL250004682882	0	36	-1.0	-39.84	305.25	2.55	-37.29
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CC1=NOC(C)=C1C(C)(C)NC(=O)CCC1=N[N-]N=N1	REAL250004682883	0	37	-1.0	-39.39	294.31	2.97	-36.42
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COC1=CC=CC(C2(NC(=O)CCC3=N[N-]N=N3)CC2)=C1	REAL250004682914	0	37	-1.0	-44.50	312.43	3.39	-41.11
COC1=CC=CC(C2(NC(=O)CCC3=NN=N[N-]3)CC2)=C1	REAL250004682914	1	37	-1.0	-44.51	312.48	3.40	-41.11
CC1=NN(C2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2)C=C1	REAL250004682915	0	36	-1.0	-46.00	311.78	4.37	-41.63
CC1=NN(C2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2)C=C1	REAL250004682915	1	36	-1.0	-46.00	311.84	4.38	-41.62
CC(O)CC1CCCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682916	0	42	-1.0	-38.46	312.38	2.61	-35.85
CC(O)CC1CCCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682916	1	42	-1.0	-38.45	312.44	2.63	-35.82
C#CCC(CC1=CC=CC=C1)NC(=O)CCC1=N[N-]N=N1	REAL250004682917	0	37	-1.0	-43.33	318.12	5.63	-37.70
C#CCC(CC1=CC=CC=C1)NC(=O)CCC1=NN=N[N-]1	REAL250004682917	1	37	-1.0	-43.32	318.17	5.65	-37.67
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CC1CCCC(C)N1NC(=O)CCC1=N[N-]N=N1	REAL250004682919	0	37	-1.0	-39.93	294.69	3.38	-36.55
CC1CCCC(C)N1NC(=O)CCC1=NN=N[N-]1	REAL250004682919	1	37	-1.0	-39.92	294.75	3.39	-36.53
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CCC1CN(C(=O)CCC2=N[N-]N=N2)CC(C)S1=O	REAL250004682922	0	37	-1.0	-43.68	305.96	2.07	-41.61
CCC1CN(C(=O)CCC2=NN=N[N-]2)CC(C)S1=O	REAL250004682922	1	37	-1.0	-43.69	306.02	2.08	-41.61
CC1CC(N2CCOCC2)CN1C(=O)CCC1=N[N-]N=N1	REAL250004682923	0	42	-1.0	-40.10	324.87	1.11	-38.99
CC1CC(N2CCOCC2)CN1C(=O)CCC1=NN=N[N-]1	REAL250004682923	1	42	-1.0	-40.10	324.93	1.12	-38.98
O=C(CCC1=N[N-]N=N1)N1CCC=C(C2=CC=CO2)C1	REAL250004682924	0	34	-1.0	-41.56	289.79	4.50	-37.06
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CC(C)C(C)(NC(=O)CCC1=N[N-]N=N1)C(N)=O	REAL250004682926	0	35	-1.0	-43.84	277.34	-1.25	-45.09
CC(C)C(C)(NC(=O)CCC1=NN=N[N-]1)C(N)=O	REAL250004682926	1	35	-1.0	-43.83	277.40	-1.23	-45.06
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N#CC1=CC=CC(C2(NC(=O)CCC3=NN=N[N-]3)CC2)=C1	REAL250004682928	1	34	-1.0	-41.32	303.42	4.51	-36.81
CCCC1(NC(=O)CCC2=N[N-]N=N2)CCOC1	REAL250004682929	0	36	-1.0	-41.74	283.76	2.63	-39.11
CCCC1(NC(=O)CCC2=NN=N[N-]2)CCOC1	REAL250004682929	1	36	-1.0	-41.76	283.82	2.64	-39.12
CN(C(=O)CCC1=N[N-]N=N1)C1CCN(C)C1=O	REAL250004682930	0	33	-1.0	-46.75	275.08	1.50	-45.25
CN(C(=O)CCC1=NN=N[N-]1)C1CCN(C)C1=O	REAL250004682930	1	33	-1.0	-46.76	275.13	1.51	-45.25
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CCN1CCN(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004682933	1	37	-1.0	-38.10	282.95	1.56	-36.54
CCN1CCN(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004682933	1	37	-1.0	-38.09	283.00	1.58	-36.51
O=C(CCC1=N[N-]N=N1)NC1(C(F)F)CCCCC1	REAL250004682934	0	35	-1.0	-37.44	280.05	3.50	-33.94
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COCCC1=CC=NC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004682938	0	35	-1.0	-44.00	304.42	2.77	-41.23
COCCC1=CC=NC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004682938	1	35	-1.0	-43.97	304.48	2.79	-41.18
NC1=NC2=C(C[C@@H](NC(=O)CCC3=N[N-]N=N3)CC2)S1	REAL250004682939	0	34	-1.0	-42.62	298.64	0.64	-41.98
NC1=NC2=C(C[C@@H](NC(=O)CCC3=NN=N[N-]3)CC2)S1	REAL250004682939	1	34	-1.0	-42.64	298.70	0.65	-41.99
CCC(C)N(CC(=O)OC)C(=O)CCC1=N[N-]N=N1	REAL250004682940	0	37	-1.0	-43.10	302.81	4.51	-38.59
CCC(C)N(CC(=O)OC)C(=O)CCC1=NN=N[N-]1	REAL250004682940	1	37	-1.0	-43.14	302.86	4.52	-38.62
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CCOC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1C	REAL250004682946	0	36	-1.0	-39.90	303.20	3.55	-36.35
CCOC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1C	REAL250004682946	1	36	-1.0	-39.90	303.26	3.56	-36.34
CC(C)(C)C(O)CC(CO)NC(=O)CCC1=N[N-]N=N1	REAL250004682947	0	42	-1.0	-42.13	331.77	-2.32	-44.45
CC(C)(C)C(O)CC(CO)NC(=O)CCC1=NN=N[N-]1	REAL250004682947	1	42	-1.0	-42.12	331.83	-2.31	-44.43
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CC1=NNC=C1C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004682949	0	39	-1.0	-41.91	314.78	3.37	-38.54
CC1=NNC=C1C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004682949	1	39	-1.0	-41.94	314.84	3.39	-38.55
CC(C)[C@H](NC(=O)CCC1=N[N-]N=N1)[C@H](O)C(F)(F)F	REAL250004682950	0	35	-1.0	-40.05	292.20	0.38	-39.67
CC(C)[C@H](NC(=O)CCC1=NN=N[N-]1)[C@H](O)C(F)(F)F	REAL250004682950	1	35	-1.0	-40.07	292.26	0.40	-39.67
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COC(=O)C1=CN(CCNC(=O)CCC2=NN=N[N-]2)N=N1	REAL250004682952	0	34	-1.0	-48.88	311.88	-0.09	-48.97
COC(=O)C1=CN(CCNC(=O)CCC2=N[N-]N=N2)N=N1	REAL250004682952	1	34	-1.0	-48.88	311.82	-0.10	-48.98
CC1=NOC(C(C)(C)NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004682953	0	33	-1.0	-38.29	281.72	-0.45	-38.74
CC1=NOC(C(C)(C)NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004682953	1	33	-1.0	-38.27	281.78	-0.44	-38.71
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COC1=CN=C(NC(=O)CCC2=NN=N[N-]2)S1	REAL250004682955	0	26	-1.0	-43.06	250.63	0.71	-42.35
COC1=CN=C(NC(=O)CCC2=N[N-]N=N2)S1	REAL250004682955	1	26	-1.0	-43.01	250.57	0.70	-42.31
CC(C)(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(Cl)C=C1	REAL250004682956	0	35	-1.0	-38.40	300.60	4.50	-33.90
CC(C)(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(Cl)C=C1	REAL250004682956	1	35	-1.0	-38.38	300.66	4.51	-33.87
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CON(CC1CCOCC1)C(=O)CCC1=N[N-]N=N1	REAL250004682958	0	37	-1.0	-39.53	296.64	2.30	-37.23
CON(CC1CCOCC1)C(=O)CCC1=NN=N[N-]1	REAL250004682958	1	37	-1.0	-39.49	296.70	2.31	-37.18
N#CCC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004682959	0	30	-1.0	-44.23	269.88	3.91	-40.32
N#CCC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004682959	1	30	-1.0	-44.25	269.94	3.93	-40.32
COC(=O)C1(C#N)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004682961	0	36	-1.0	-41.41	305.74	3.30	-38.11
COC(=O)C1(C#N)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004682961	1	36	-1.0	-41.41	305.80	3.31	-38.10
C=CCC1(CNC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004682962	0	39	-1.0	-38.85	310.26	4.31	-34.54
C=CCC1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004682962	1	39	-1.0	-38.82	310.32	4.32	-34.50
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CC(C)C1CN(C(=O)CCC2=N[N-]N=N2)C1C(C)C	REAL250004682964	0	41	-1.0	-40.94	313.29	5.19	-35.75
CC(C)C1CN(C(=O)CCC2=NN=N[N-]2)C1C(C)C	REAL250004682964	1	41	-1.0	-40.92	313.35	5.20	-35.72
CCN1C=CN=C1C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004682965	0	35	-1.0	-41.66	299.35	2.68	-38.98
CCN1C=CN=C1C(C)NC(=O)CCC1=NN=N[N-]1	REAL250004682965	1	35	-1.0	-41.67	299.41	2.69	-38.98
CCCC1=NC=C(CNC(=O)CCC2=N[N-]N=N2)O1	REAL250004682966	0	34	-1.0	-40.11	297.98	-0.20	-40.31
CCCC1=NC=C(CNC(=O)CCC2=NN=N[N-]2)O1	REAL250004682966	1	34	-1.0	-40.15	298.04	-0.18	-40.33
CCC(NC(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004682967	0	38	-1.0	-38.88	295.00	3.84	-35.04
CCC(NC(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004682967	1	38	-1.0	-38.88	295.06	3.86	-35.02
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CC1=CC=CN=C1CCCNC(=O)CCC1=N[N-]N=N1	REAL250004682969	0	37	-1.0	-42.07	311.73	2.90	-39.17
CC1=CC=CN=C1CCCNC(=O)CCC1=NN=N[N-]1	REAL250004682969	1	37	-1.0	-42.06	311.78	2.91	-39.15
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O=C(CCC1=NN=N[N-]1)N1CCC2CC(O)CCC2C1	REAL250004682970	1	40	-1.0	-40.03	306.18	1.95	-38.08
CCC1CN(CC)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004682971	1	40	-1.0	-38.32	299.78	2.03	-36.29
CC(CC1=CC=CC(O)=C1)NC(=O)CCC1=N[N-]N=N1	REAL250004682972	0	36	-1.0	-43.85	308.33	1.61	-42.24
CC(CC1=CC=CC(O)=C1)NC(=O)CCC1=NN=N[N-]1	REAL250004682972	1	36	-1.0	-43.81	308.39	1.63	-42.18
CCN1C=C(C(C)NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682973	0	35	-1.0	-42.31	300.82	2.13	-40.18
CCN1C=C(C(C)NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682973	1	35	-1.0	-42.32	300.75	2.11	-40.21
COC1=CC=C(Cl)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004682974	0	30	-1.0	-41.12	275.98	2.51	-38.61
COC1=CC=C(Cl)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004682974	1	30	-1.0	-41.15	276.03	2.53	-38.62
CC1=NC2=C(NC(=O)CCC3=N[N-]N=N3)C=CC=C2O1	REAL250004682975	0	31	-1.0	-42.87	275.22	0.24	-42.63
CC1=NC2=C(NC(=O)CCC3=NN=N[N-]3)C=CC=C2O1	REAL250004682975	1	31	-1.0	-42.86	275.28	0.25	-42.61
CC(=O)C1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682976	0	34	-1.0	-44.46	273.25	4.53	-39.93
CC(=O)C1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682976	1	34	-1.0	-44.52	273.30	4.55	-39.97
CC(C)(C1=CC=CC=C1)C1(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004682977	0	42	-1.0	-39.59	323.91	5.86	-33.73
CC(C)(C1=CC=CC=C1)C1(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004682977	1	42	-1.0	-39.61	323.97	5.87	-33.74
COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004682978	0	38	-1.0	-44.74	308.60	3.83	-40.91
COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004682978	1	38	-1.0	-44.77	308.65	3.84	-40.93
CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004682979	0	41	-1.0	-44.59	330.45	4.77	-39.82
CCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004682979	1	41	-1.0	-44.56	330.51	4.78	-39.78
O=C(CCC1=NN=N[N-]1)NC1=NC=CC2=CC=CC=C21	REAL250004682980	0	31	-1.0	-45.19	270.78	4.64	-40.55
O=C(CCC1=N[N-]N=N1)NC1=NC=CC2=CC=CC=C21	REAL250004682980	1	31	-1.0	-45.11	270.72	4.62	-40.49
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=C1C=CNC2=O	REAL250004682981	0	32	-1.0	-44.56	280.30	1.96	-42.60
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=C1C=CNC2=O	REAL250004682981	1	32	-1.0	-44.55	280.36	1.96	-42.59
CC(=O)CCCCCNC(=O)CCC1=N[N-]N=N1	REAL250004682982	0	36	-1.0	-43.60	306.87	2.70	-40.90
CC(=O)CCCCCNC(=O)CCC1=NN=N[N-]1	REAL250004682982	1	36	-1.0	-43.58	306.93	2.71	-40.87
CCS(=O)(=O)C1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682983	0	32	-1.0	-48.07	288.83	-0.35	-48.42
CCS(=O)(=O)C1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682983	1	32	-1.0	-48.01	288.89	-0.33	-48.34
O=C(CCC1=NN=N[N-]1)NC1CC(O)C1N1C=CC=N1	REAL250004682985	0	34	-1.0	-44.22	288.86	0.00	-44.22
O=C(CCC1=N[N-]N=N1)NC1CC(O)C1N1C=CC=N1	REAL250004682985	1	34	-1.0	-44.28	288.80	-0.01	-44.29
CC1=NNC(C)=C1CCNC(=O)CCC1=N[N-]N=N1	REAL250004682986	0	35	-1.0	-43.30	299.57	1.00	-42.30
CC1=NNC(C)=C1CCNC(=O)CCC1=NN=N[N-]1	REAL250004682986	1	35	-1.0	-43.29	299.62	1.02	-42.27
CCN1C=C(N(CC(C)C)C(=O)CCC2=NN=N[N-]2)C=N1	REAL250004682987	0	41	-1.0	-39.95	324.54	4.64	-35.31
CCN1C=C(N(CC(C)C)C(=O)CCC2=N[N-]N=N2)C=N1	REAL250004682987	1	41	-1.0	-39.95	324.49	4.62	-35.33
CCC(=O)[C@@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004682988	0	34	-1.0	-48.86	280.73	4.85	-44.01
CCC(=O)[C@@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004682988	1	34	-1.0	-48.82	280.78	4.86	-43.96
CC(C)C1=CC=C(NNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004682989	0	37	-1.0	-38.31	308.60	4.12	-34.19
CC(C)C1=CC=C(NNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004682989	1	37	-1.0	-38.34	308.65	4.13	-34.21
O=C(CCC1=N[N-]N=N1)NCC1=NC(C2=CC=CC=N2)=NN1	REAL250004682990	0	34	-1.0	-46.32	308.74	0.77	-45.55
O=C(CCC1=NN=N[N-]1)NCC1=NC(C2=CC=CC=N2)=NN1	REAL250004682990	1	34	-1.0	-46.34	308.80	0.78	-45.56
CCO[C@@H]1COC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004682991	0	34	-1.0	-41.28	287.53	-0.81	-42.09
CCO[C@@H]1COC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004682991	1	34	-1.0	-41.32	287.59	-0.79	-42.11
CC1CC(NC(=O)CCC2=N[N-]N=N2)C2=NC=CN21	REAL250004682992	0	33	-1.0	-49.12	281.87	2.41	-46.71
CC1CC(NC(=O)CCC2=NN=N[N-]2)C2=NC=CN21	REAL250004682992	1	33	-1.0	-49.14	281.93	2.42	-46.72
COC1=CC=CC([C@@H]2C[C@H]2NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004682993	0	37	-1.0	-42.19	314.70	3.41	-38.78
COC1=CC=CC([C@@H]2C[C@H]2NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004682993	1	37	-1.0	-42.24	314.76	3.43	-38.81
CC(C)(O)C(C)(C)CNC(=O)CCC1=N[N-]N=N1	REAL250004682994	0	38	-1.0	-40.79	289.46	-0.32	-41.11
CC(C)(O)C(C)(C)CNC(=O)CCC1=NN=N[N-]1	REAL250004682994	1	38	-1.0	-40.81	289.52	-0.30	-41.11
O=C(CCC1=N[N-]N=N1)N1CCS(=O)(=O)C2CCCC21	REAL250004682995	0	36	-1.0	-42.59	293.84	0.76	-41.83
O=C(CCC1=NN=N[N-]1)N1CCS(=O)(=O)C2CCCC21	REAL250004682995	1	36	-1.0	-42.63	293.89	0.77	-41.86
O=C(CCC1=N[N-]N=N1)NC1(CC2=CC=C(F)C=C2)CC1	REAL250004682996	0	36	-1.0	-41.16	313.57	4.88	-36.28
O=C(CCC1=NN=N[N-]1)NC1(CC2=CC=C(F)C=C2)CC1	REAL250004682996	1	36	-1.0	-41.14	313.63	4.89	-36.25
O=C(CCC1=N[N-]N=N1)NCC1CCCS1(=O)=O	REAL250004682997	0	32	-1.0	-49.41	279.99	-1.12	-50.53
O=C(CCC1=NN=N[N-]1)NCC1CCCS1(=O)=O	REAL250004682997	1	32	-1.0	-49.41	280.05	-1.10	-50.51
CC(C)(C)C1=CSC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004682998	0	34	-1.0	-37.85	296.81	3.32	-34.53
CC(C)(C)C1=CSC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004682998	1	34	-1.0	-37.83	296.75	3.31	-34.52
CC1(C)CC(O)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004682999	0	39	-1.0	-41.86	289.63	1.25	-40.61
CC1(C)CC(O)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004682999	1	39	-1.0	-41.90	289.69	1.26	-40.64
CC1(C)CCN(C(=O)CCC2=N[N-]N=N2)CCS1=O	REAL250004683000	0	37	-1.0	-45.49	284.74	1.84	-43.65
CC1(C)CCN(C(=O)CCC2=NN=N[N-]2)CCS1=O	REAL250004683000	1	37	-1.0	-45.52	284.80	1.85	-43.67
C=CCC1(NC(=O)CCC2=N[N-]N=N2)CCCCC1	REAL250004683001	0	39	-1.0	-39.58	300.28	4.67	-34.91
C=CCC1(NC(=O)CCC2=NN=N[N-]2)CCCCC1	REAL250004683001	1	39	-1.0	-39.56	300.34	4.69	-34.87
COC(=O)C1(NC(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004683002	0	36	-1.0	-40.15	292.01	1.64	-38.51
COC(=O)C1(NC(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004683002	1	36	-1.0	-40.16	292.07	1.66	-38.50
O=C(CCC1=N[N-]N=N1)NC[C@H]1CCCC[C@@H]1O	REAL250004683003	0	36	-1.0	-40.76	289.56	-0.18	-40.94
O=C(CCC1=NN=N[N-]1)NC[C@H]1CCCC[C@@H]1O	REAL250004683003	1	36	-1.0	-40.79	289.62	-0.16	-40.95
COCCN(C(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004683004	0	36	-1.0	-39.94	306.39	4.21	-35.73
COCCN(C(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004683004	1	36	-1.0	-39.96	306.45	4.23	-35.73
COC(C(C)NC(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004683006	0	36	-1.0	-38.74	294.32	1.67	-37.07
COC(C(C)NC(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004683006	1	36	-1.0	-38.76	294.38	1.68	-37.08
CC(O)CN(CC(F)F)C(=O)CCC1=N[N-]N=N1	REAL250004683007	0	32	-1.0	-43.62	271.89	0.97	-42.65
CC(O)CN(CC(F)F)C(=O)CCC1=NN=N[N-]1	REAL250004683007	1	32	-1.0	-43.63	271.95	0.99	-42.64
COC1CC(N(C)C(=O)CCC2=N[N-]N=N2)C12CCC2	REAL250004683008	0	40	-1.0	-39.95	317.34	4.18	-35.77
COC1CC(N(C)C(=O)CCC2=NN=N[N-]2)C12CCC2	REAL250004683008	1	40	-1.0	-39.97	317.40	4.19	-35.78
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O=C(CCC1=NN=N[N-]1)NCCCC1CCOC1	REAL250004683009	1	36	-1.0	-40.75	294.68	1.26	-39.49
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CN(C(=O)CCC1=N[N-]N=N1)C(CO)CC(C)(C)C	REAL250004683011	0	41	-1.0	-39.59	302.18	2.33	-37.26
CN(C(=O)CCC1=NN=N[N-]1)C(CO)CC(C)(C)C	REAL250004683011	1	41	-1.0	-39.59	302.24	2.34	-37.25
CC1(CCNC(=O)CCC2=N[N-]N=N2)CC1(Cl)Cl	REAL250004683012	0	32	-1.0	-39.08	298.91	3.36	-35.72
CC1(CCNC(=O)CCC2=NN=N[N-]2)CC1(Cl)Cl	REAL250004683012	1	32	-1.0	-39.09	298.96	3.37	-35.72
CC(CC1=CN(C)N=C1)NC(=O)CCC1=NN=N[N-]1	REAL250004683013	0	35	-1.0	-44.54	302.07	2.19	-42.35
CC(CC1=CN(C)N=C1)NC(=O)CCC1=N[N-]N=N1	REAL250004683013	1	35	-1.0	-44.56	302.02	2.17	-42.39
O=C(CCC1=N[N-]N=N1)NCC1CC2=CC=CC=C2O1	REAL250004683014	0	34	-1.0	-41.76	293.19	2.62	-39.14
O=C(CCC1=NN=N[N-]1)NCC1CC2=CC=CC=C2O1	REAL250004683014	1	34	-1.0	-41.84	293.25	2.63	-39.21
O=C(CCC1=N[N-]N=N1)NCC1(O)CCS(=O)(=O)C1	REAL250004683015	0	33	-1.0	-48.38	290.37	-4.59	-52.97
O=C(CCC1=NN=N[N-]1)NCC1(O)CCS(=O)(=O)C1	REAL250004683015	1	33	-1.0	-48.44	290.43	-4.58	-53.02
CC1=CC=C(F)C(CCNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004683016	0	35	-1.0	-41.77	306.07	4.17	-37.60
CC1=CC=C(F)C(CCNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004683016	1	35	-1.0	-41.78	306.13	4.18	-37.60
CC(C)C1=C(NC(=O)CCC2=N[N-]N=N2)SC=N1	REAL250004683017	0	31	-1.0	-38.33	277.29	1.81	-36.52
CC(C)C1=C(NC(=O)CCC2=NN=N[N-]2)SC=N1	REAL250004683017	1	31	-1.0	-38.34	277.35	1.82	-36.52
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O=C(CCC1=NN=N[N-]1)NCCN1CC2CCC(C1)O2	REAL250004683018	1	39	-1.0	-40.02	308.14	-0.11	-40.13
O=C(CCC1=N[N-]N=N1)NC1=CC2=C(C=N1)OCCC2	REAL250004683019	0	33	-1.0	-45.82	281.50	2.88	-42.94
O=C(CCC1=NN=N[N-]1)NC1=CC2=C(C=N1)OCCC2	REAL250004683019	1	33	-1.0	-45.84	281.56	2.90	-42.94
C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H](C)N1CCO	REAL250004683020	1	41	-1.0	-39.81	306.30	-0.95	-40.76
C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H](C)N1CCO	REAL250004683020	1	41	-1.0	-39.76	306.36	-0.93	-40.69
O=C(CCC1=N[N-]N=N1)N1CCCC2=CC=CC=C2CC1	REAL250004683021	0	39	-1.0	-38.84	300.52	6.22	-32.62
O=C(CCC1=NN=N[N-]1)N1CCCC2=CC=CC=C2CC1	REAL250004683021	1	39	-1.0	-38.84	300.58	6.24	-32.60
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O=C(CCC1=NN=N[N-]1)N1CCCCCCCC1	REAL250004683022	1	38	-1.0	-38.36	276.11	4.58	-33.78
COC1=CC=CC2=C1CN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004683023	0	37	-1.0	-42.37	302.39	4.35	-38.02
COC1=CC=CC2=C1CN(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004683023	1	37	-1.0	-42.36	302.45	4.36	-38.00
CCC1=NC(CNC(=O)CCC2=N[N-]N=N2)=CO1	REAL250004683025	0	31	-1.0	-41.94	276.47	-1.22	-43.16
CCC1=NC(CNC(=O)CCC2=NN=N[N-]2)=CO1	REAL250004683025	1	31	-1.0	-41.95	276.53	-1.20	-43.15
O=C(CCC1=N[N-]N=N1)NC[C@@H]1CCCC[C@H]1O	REAL250004683026	0	36	-1.0	-40.76	289.56	-0.18	-40.94
O=C(CCC1=NN=N[N-]1)NC[C@@H]1CCCC[C@H]1O	REAL250004683026	1	36	-1.0	-40.78	289.62	-0.16	-40.94
C=CCCC(NC(=O)CCC1=N[N-]N=N1)C(=O)OCC	REAL250004683027	0	38	-1.0	-38.89	321.54	3.47	-35.42
C=CCCC(NC(=O)CCC1=NN=N[N-]1)C(=O)OCC	REAL250004683027	1	38	-1.0	-38.92	321.60	3.49	-35.43
N#CCC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004683028	0	30	-1.0	-45.25	273.75	3.75	-41.50
N#CCC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004683028	1	30	-1.0	-45.20	273.80	3.77	-41.43
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1CCC1	REAL250004683029	0	38	-1.0	-38.47	293.63	3.63	-34.84
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1CCC1	REAL250004683029	1	38	-1.0	-38.49	293.68	3.65	-34.84
CC1=CC=CC(Cl)=C1NNC(=O)CCC1=N[N-]N=N1	REAL250004683030	0	31	-1.0	-39.56	281.13	3.71	-35.85
CC1=CC=CC(Cl)=C1NNC(=O)CCC1=NN=N[N-]1	REAL250004683030	1	31	-1.0	-39.51	281.19	3.72	-35.79
CC1=CC=C(NNC(=O)CCC2=N[N-]N=N2)C(Cl)=C1	REAL250004683031	0	31	-1.0	-39.42	284.20	3.41	-36.01
CC1=CC=C(NNC(=O)CCC2=NN=N[N-]2)C(Cl)=C1	REAL250004683031	1	31	-1.0	-39.40	284.25	3.43	-35.97
CCSCC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004683033	0	36	-1.0	-40.54	319.09	5.35	-35.19
CCSCC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004683033	1	36	-1.0	-40.54	319.14	5.37	-35.17
CC(C)OC(=O)[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004683034	0	34	-1.0	-39.37	293.81	2.27	-37.10
CC(C)OC(=O)[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004683034	1	34	-1.0	-39.36	293.87	2.29	-37.07
O=C(CCC1=N[N-]N=N1)NC1=CC=C2CCCC2=N1	REAL250004683035	0	32	-1.0	-46.07	273.30	4.11	-41.96
O=C(CCC1=NN=N[N-]1)NC1=CC=C2CCCC2=N1	REAL250004683035	1	32	-1.0	-46.09	273.35	4.12	-41.97
COCC1(CO)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004683036	0	37	-1.0	-41.64	301.69	0.34	-41.30
COCC1(CO)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004683036	1	37	-1.0	-41.65	301.75	0.36	-41.29
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CCC1CCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004683038	0	38	-1.0	-38.57	297.14	3.42	-35.15
CCC1CCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004683038	1	38	-1.0	-38.56	297.19	3.44	-35.12
CC1(CNC(=O)CCC2=N[N-]N=N2)CC1(Cl)Cl	REAL250004683039	0	29	-1.0	-39.42	281.02	2.74	-36.68
CC1(CNC(=O)CCC2=NN=N[N-]2)CC1(Cl)Cl	REAL250004683039	1	29	-1.0	-39.42	281.08	2.75	-36.67
O=C(CCC1=N[N-]N=N1)NCC1CCCC1(F)F	REAL250004683040	0	32	-1.0	-41.03	272.85	2.78	-38.25
O=C(CCC1=NN=N[N-]1)NCC1CCCC1(F)F	REAL250004683040	1	32	-1.0	-41.01	272.91	2.80	-38.21
CCOC(=O)COCCNC(=O)CCC1=N[N-]N=N1	REAL250004683041	0	35	-1.0	-47.40	309.50	1.38	-46.02
CCOC(=O)COCCNC(=O)CCC1=NN=N[N-]1	REAL250004683041	1	35	-1.0	-47.37	309.55	1.39	-45.98
O=C(CCC1=N[N-]N=N1)N1CC(OCC(F)(F)F)C1	REAL250004683042	0	30	-1.0	-42.00	280.35	1.75	-40.25
O=C(CCC1=NN=N[N-]1)N1CC(OCC(F)(F)F)C1	REAL250004683042	1	30	-1.0	-42.00	280.41	1.76	-40.24
CCOC1CCN(C(=O)CCC2=N[N-]N=N2)CC1C	REAL250004683043	0	39	-1.0	-39.75	309.36	3.47	-36.28
CCOC1CCN(C(=O)CCC2=NN=N[N-]2)CC1C	REAL250004683043	1	39	-1.0	-39.77	309.42	3.48	-36.29
CCCC(NC(=O)CCC1=N[N-]N=N1)C(C)(C)C	REAL250004683044	0	40	-1.0	-39.11	306.38	4.00	-35.11
CCCC(NC(=O)CCC1=NN=N[N-]1)C(C)(C)C	REAL250004683044	1	40	-1.0	-39.07	306.44	4.02	-35.05
CC(F)(F)C1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004683045	0	32	-1.0	-42.41	277.40	4.27	-38.14
CC(F)(F)C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004683045	1	32	-1.0	-42.44	277.46	4.29	-38.15
COC1=C(OC(=O)CCC2=N[N-]N=N2)C=CC2=CC=CC=C21	REAL250004683046	0	35	-1.0	-42.81	310.07	7.00	-35.81
COC1=C(OC(=O)CCC2=NN=N[N-]2)C=CC2=CC=CC=C21	REAL250004683046	1	35	-1.0	-42.79	310.12	7.02	-35.77
CC1CN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C2O1	REAL250004683047	0	34	-1.0	-39.65	280.73	4.11	-35.54
CC1CN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C2O1	REAL250004683047	1	34	-1.0	-39.63	280.79	4.12	-35.51
C#CCOC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004683048	0	35	-1.0	-41.54	314.73	3.47	-38.07
C#CCOC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004683048	1	35	-1.0	-41.54	314.78	3.49	-38.05
CON(C(=O)CCC1=N[N-]N=N1)C(C)C1=CSC(C)=N1	REAL250004683049	0	35	-1.0	-42.87	307.84	3.52	-39.35
CON(C(=O)CCC1=NN=N[N-]1)C(C)C1=CSC(C)=N1	REAL250004683049	1	35	-1.0	-42.85	307.90	3.54	-39.31
O=C(CCC1=N[N-]N=N1)N1CC2C3C=CC(O3)C2C1	REAL250004683050	0	33	-1.0	-40.34	262.95	1.94	-38.40
O=C(CCC1=NN=N[N-]1)N1CC2C3C=CC(O3)C2C1	REAL250004683050	1	33	-1.0	-40.33	263.01	1.96	-38.37
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1=CC=CC=N1	REAL250004683052	0	37	-1.0	-43.75	305.19	3.11	-40.64
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1=CC=CC=N1	REAL250004683052	1	37	-1.0	-43.73	305.14	3.10	-40.63
CCC(CNS(C)(=O)=O)NC(=O)CCC1=N[N-]N=N1	REAL250004683053	0	36	-1.0	-49.79	309.58	-2.43	-52.22
CCC(CNS(C)(=O)=O)NC(=O)CCC1=NN=N[N-]1	REAL250004683053	1	36	-1.0	-49.83	309.64	-2.41	-52.24
CC(=O)[C@H]1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004683054	0	34	-1.0	-44.32	273.74	4.55	-39.77
CC(=O)[C@H]1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004683054	1	34	-1.0	-44.35	273.80	4.56	-39.79
O=C(CCC1=N[N-]N=N1)N1CCCC(N2CCOCC2)C1	REAL250004683055	0	42	-1.0	-40.47	315.91	0.83	-39.64
O=C(CCC1=NN=N[N-]1)N1CCCC(N2CCOCC2)C1	REAL250004683055	1	42	-1.0	-40.43	315.97	0.84	-39.59
CC(=O)[C@@H]1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004683056	0	34	-1.0	-44.37	272.57	4.57	-39.80
CC(=O)[C@@H]1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004683056	1	34	-1.0	-44.36	272.63	4.59	-39.77
CCCN(C(=O)CCC1=N[N-]N=N1)C1=CC=C(CC)C=C1	REAL250004683058	0	41	-1.0	-39.90	337.54	7.34	-32.56
CCCN(C(=O)CCC1=NN=N[N-]1)C1=CC=C(CC)C=C1	REAL250004683058	1	41	-1.0	-39.88	337.60	7.35	-32.53
O=C(CCC1=N[N-]N=N1)N1CC(C2CC2)C1C1CC1	REAL250004683059	0	37	-1.0	-40.76	307.81	5.52	-35.24
O=C(CCC1=NN=N[N-]1)N1CC(C2CC2)C1C1CC1	REAL250004683059	1	37	-1.0	-40.76	307.87	5.54	-35.22
CN(C)C(=O)C1(NC(=O)CCC2=N[N-]N=N2)CCCCC1	REAL250004683060	0	42	-1.0	-46.75	317.70	3.26	-43.49
CN(C)C(=O)C1(NC(=O)CCC2=NN=N[N-]2)CCCCC1	REAL250004683060	1	42	-1.0	-46.80	317.76	3.28	-43.52
CC1=CC2=CC=CC=C2C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004683061	0	35	-1.0	-41.10	296.41	5.66	-35.44
CC1=CC2=CC=CC=C2C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004683061	1	35	-1.0	-41.11	296.47	5.68	-35.43
COCCCN1C=C(C)C(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004683062	0	39	-1.0	-50.14	333.88	2.91	-47.23
COCCCN1C=C(C)C(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004683062	1	39	-1.0	-50.16	333.82	2.90	-47.26
CC(C)=CCCC(C)NC(=O)CCC1=N[N-]N=N1	REAL250004683063	0	38	-1.0	-39.25	312.47	4.22	-35.03
CC(C)=CCCC(C)NC(=O)CCC1=NN=N[N-]1	REAL250004683063	1	38	-1.0	-39.24	312.52	4.23	-35.01
CN1C=C(Cl)C(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004683064	0	29	-1.0	-42.82	277.03	0.88	-41.94
CN1C=C(Cl)C(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004683064	1	29	-1.0	-42.81	277.09	0.90	-41.91
CC1=C(CCNC(=O)CCC2=N[N-]N=N2)SC=N1	REAL250004683065	0	31	-1.0	-41.80	283.06	1.21	-40.59
CC1=C(CCNC(=O)CCC2=NN=N[N-]2)SC=N1	REAL250004683065	1	31	-1.0	-41.81	283.12	1.23	-40.58
CC(C)C1CC(CNC(=O)CCC2=N[N-]N=N2)CCO1	REAL250004683066	0	42	-1.0	-39.33	329.73	2.81	-36.52
CC(C)C1CC(CNC(=O)CCC2=NN=N[N-]2)CCO1	REAL250004683066	1	42	-1.0	-39.36	329.79	2.82	-36.54
COC1CCN(C(=O)CCC2=N[N-]N=N2)CC1C	REAL250004683067	0	36	-1.0	-39.73	282.95	2.73	-37.00
COC1CCN(C(=O)CCC2=NN=N[N-]2)CC1C	REAL250004683067	1	36	-1.0	-39.72	283.01	2.74	-36.98
CN(C)C(=O)OC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004683068	0	40	-1.0	-48.12	326.16	2.96	-45.16
CN(C)C(=O)OC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004683068	1	40	-1.0	-48.16	326.22	2.97	-45.19
CCC1=CC=C(N(CC2CC2)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004683069	0	42	-1.0	-40.08	347.42	8.14	-31.94
CCC1=CC=C(N(CC2CC2)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004683069	1	42	-1.0	-40.07	347.48	8.15	-31.92
COC1CCN(C(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004683070	0	39	-1.0	-39.52	302.08	3.32	-36.20
COC1CCN(C(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004683070	1	39	-1.0	-39.57	302.13	3.34	-36.23
O=C(CCC1=N[N-]N=N1)N1CCC(O)(C(F)F)C1	REAL250004683071	0	30	-1.0	-40.96	262.48	-0.46	-41.42
O=C(CCC1=NN=N[N-]1)N1CCC(O)(C(F)F)C1	REAL250004683071	1	30	-1.0	-40.99	262.54	-0.44	-41.43
COC(=O)C(NC(=O)CCC1=NN=N[N-]1)C1=CC=CN=C1	REAL250004683072	0	34	-1.0	-44.86	304.17	1.97	-42.89
COC(=O)C(NC(=O)CCC1=N[N-]N=N1)C1=CC=CN=C1	REAL250004683072	1	34	-1.0	-44.87	304.12	1.95	-42.92
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CCOC1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004683215	1	39	-1.0	-38.52	308.98	2.24	-36.28
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COC(=O)C[C@@H](CNC(=O)CCC1=NN=N[N-]1)CC(C)C	REAL250004683221	1	43	-1.0	-40.93	341.08	4.65	-36.28
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NC(=O)C[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004683229	1	36	-1.0	-48.77	313.62	0.81	-47.96
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CCC(C)OC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004683234	0	39	-1.0	-39.54	321.79	4.23	-35.31
CCC(C)OC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004683234	1	39	-1.0	-39.51	321.85	4.24	-35.27
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N#CCCCC(NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004683239	0	39	-1.0	-47.57	340.00	5.98	-41.59
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CC1CCCC1(O)CNC(=O)CCC1=N[N-]N=N1	REAL250004683255	0	36	-1.0	-39.25	289.47	0.18	-39.07
CC1CCCC1(O)CNC(=O)CCC1=NN=N[N-]1	REAL250004683255	1	36	-1.0	-39.26	289.53	0.19	-39.07
CC1=NC=CN=C1CCNC(=O)CCC1=N[N-]N=N1	REAL250004683256	0	33	-1.0	-43.64	286.06	0.27	-43.37
CC1=NC=CN=C1CCNC(=O)CCC1=NN=N[N-]1	REAL250004683256	1	33	-1.0	-43.64	286.12	0.29	-43.35
CN(C)C(=O)OC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004683257	0	40	-1.0	-43.00	326.14	3.02	-39.98
CN(C)C(=O)OC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004683257	1	40	-1.0	-43.04	326.20	3.03	-40.01
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CC1=CC=C(C2(CNC(=O)CCC3=N[N-]N=N3)CC2)C(C)=C1	REAL250004683259	0	42	-1.0	-38.79	341.10	5.81	-32.98
CC1=CC=C(C2(CNC(=O)CCC3=NN=N[N-]3)CC2)C(C)=C1	REAL250004683259	1	42	-1.0	-38.75	341.16	5.83	-32.92
O=C(CCC1=N[N-]N=N1)NCC(O)CC1=CC=CC(F)=C1	REAL250004683260	0	36	-1.0	-41.96	317.15	1.02	-40.94
O=C(CCC1=NN=N[N-]1)NCC(O)CC1=CC=CC(F)=C1	REAL250004683260	1	36	-1.0	-42.00	317.21	1.04	-40.96
C=CCCC(=O)C1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004683261	0	38	-1.0	-47.25	318.20	4.99	-42.26
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CCN1C=CN=C1C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004683262	0	35	-1.0	-41.66	299.35	2.68	-38.98
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CC(C)(NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1F	REAL250004683263	1	35	-1.0	-40.58	288.29	3.89	-36.69
CN(C(=O)CCC1=N[N-]N=N1)C1CC(C)(C)OC1=O	REAL250004683264	0	35	-1.0	-43.56	285.43	3.29	-40.27
CN(C(=O)CCC1=NN=N[N-]1)C1CC(C)(C)OC1=O	REAL250004683264	1	35	-1.0	-43.60	285.48	3.31	-40.29
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CN1N=CC(CCCNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004683269	1	34	-1.0	-43.68	297.50	0.42	-43.26
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NS(=O)(=O)CCCCNC(=O)CCC1=NN=N[N-]1	REAL250004683270	1	33	-1.0	-50.53	297.60	-3.77	-54.30
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CC(C)(C)C1CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004683271	1	38	-1.0	-38.62	298.33	3.41	-35.21
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CCC1CCCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004683282	1	41	-1.0	-38.77	308.15	3.94	-34.83
CCOC1(C)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004683283	0	39	-1.0	-38.76	301.87	3.28	-35.48
CCOC1(C)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004683283	1	39	-1.0	-38.79	301.93	3.29	-35.50
CC(C)C1N(C(=O)CCC2=N[N-]N=N2)CC12CCC2	REAL250004683284	0	39	-1.0	-41.12	308.77	5.21	-35.91
CC(C)C1N(C(=O)CCC2=NN=N[N-]2)CC12CCC2	REAL250004683284	1	39	-1.0	-41.13	308.83	5.22	-35.91
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CC1=CC=CC(C(C)C)=C1NNC(=O)CCC1=N[N-]N=N1	REAL250004683288	0	40	-1.0	-38.65	322.21	5.29	-33.36
CC1=CC=CC(C(C)C)=C1NNC(=O)CCC1=NN=N[N-]1	REAL250004683288	1	40	-1.0	-38.62	322.27	5.30	-33.32
COC1(CCNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004683289	0	36	-1.0	-40.70	293.30	1.20	-39.50
COC1(CCNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004683289	1	36	-1.0	-40.68	293.36	1.21	-39.47
NC(=O)NC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1F	REAL250004683290	0	32	-1.0	-42.90	285.61	-1.22	-44.12
NC(=O)NC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1F	REAL250004683290	1	32	-1.0	-42.89	285.67	-1.21	-44.10
COC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC(OC)=C1C	REAL250004683291	0	37	-1.0	-40.59	309.18	2.01	-38.58
COC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC(OC)=C1C	REAL250004683291	1	37	-1.0	-40.62	309.23	2.02	-38.60
CCC1C(CO)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004683294	0	36	-1.0	-40.49	286.88	0.60	-39.89
CCC1C(CO)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004683294	1	36	-1.0	-40.47	286.94	0.61	-39.86
COC(=O)C(CC(C)C)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004683295	0	40	-1.0	-40.92	322.41	4.86	-36.06
COC(=O)C(CC(C)C)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004683295	1	40	-1.0	-40.87	322.47	4.87	-36.00
CC1=C(CNC(=O)CCC2=N[N-]N=N2)SN=N1	REAL250004683296	0	27	-1.0	-39.81	256.75	-0.16	-39.97
CC1=C(CNC(=O)CCC2=NN=N[N-]2)SN=N1	REAL250004683296	1	27	-1.0	-39.83	256.81	-0.14	-39.97
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CC(C)C1N(C(=O)CCC2=N[N-]N=N2)CC1(C)C	REAL250004683300	0	38	-1.0	-41.62	294.31	4.87	-36.75
CC(C)C1N(C(=O)CCC2=NN=N[N-]2)CC1(C)C	REAL250004683300	1	38	-1.0	-41.62	294.37	4.89	-36.73
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COC1(CNC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004683302	0	36	-1.0	-38.44	288.42	1.23	-37.21
COC1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004683302	1	36	-1.0	-38.46	288.48	1.25	-37.21
O=C(CCC1=N[N-]N=N1)NC1(CF)CCOCC1	REAL250004683303	0	33	-1.0	-39.19	267.03	0.98	-38.21
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CCOC(=O)C(C)(C)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004683305	0	37	-1.0	-44.40	302.53	3.83	-40.57
CCOC(=O)C(C)(C)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004683305	1	37	-1.0	-44.40	302.59	3.85	-40.55
CCN1N=CN(NC(=O)CCC2=N[N-]N=N2)C1=O	REAL250004683306	0	29	-1.0	-44.47	266.79	2.32	-42.15
CCN1N=CN(NC(=O)CCC2=NN=N[N-]2)C1=O	REAL250004683306	1	29	-1.0	-44.53	266.85	2.33	-42.20
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CN(C(=O)CCC1=N[N-]N=N1)C1CCC(=O)N(C)C1	REAL250004683308	0	36	-1.0	-42.64	289.91	2.20	-40.44
CN(C(=O)CCC1=NN=N[N-]1)C1CCC(=O)N(C)C1	REAL250004683308	1	36	-1.0	-42.64	289.96	2.22	-40.42
CC1=C(NC(=O)CCC2=N[N-]N=N2)C=CC=C1C1=NC=CO1	REAL250004683309	0	35	-1.0	-41.86	299.28	1.95	-39.91
CC1=C(NC(=O)CCC2=NN=N[N-]2)C=CC=C1C1=NC=CO1	REAL250004683309	1	35	-1.0	-41.86	299.33	1.97	-39.89
C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H](C)N1C	REAL250004683311	1	37	-1.0	-38.64	285.17	1.43	-37.21
C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H](C)N1C	REAL250004683311	1	37	-1.0	-38.63	285.23	1.44	-37.19
CN(CC(O)CC1=CC=CC=C1)C(=O)CCC1=N[N-]N=N1	REAL250004683312	0	39	-1.0	-42.13	325.58	3.73	-38.40
CN(CC(O)CC1=CC=CC=C1)C(=O)CCC1=NN=N[N-]1	REAL250004683312	1	39	-1.0	-42.15	325.64	3.74	-38.41
O=C(CCC1=N[N-]N=N1)N[C@H]1C[C@H](C2=CC=C(F)C=C2)C1	REAL250004683313	0	36	-1.0	-40.28	307.74	4.71	-35.57
O=C(CCC1=NN=N[N-]1)N[C@H]1C[C@H](C2=CC=C(F)C=C2)C1	REAL250004683313	1	36	-1.0	-40.25	307.80	4.73	-35.52
O=C(CCC1=N[N-]N=N1)NC1CCCC2=C(F)C=CC=C21	REAL250004683314	0	36	-1.0	-39.52	296.13	4.42	-35.10
O=C(CCC1=NN=N[N-]1)NC1CCCC2=C(F)C=CC=C21	REAL250004683314	1	36	-1.0	-39.50	296.19	4.43	-35.07
O=C(CCC1=NN=N[N-]1)NCC1=CC(F)=CN=C1Cl	REAL250004683315	0	28	-1.0	-39.62	273.52	1.36	-38.26
O=C(CCC1=N[N-]N=N1)NCC1=CC(F)=CN=C1Cl	REAL250004683315	1	28	-1.0	-39.59	273.46	1.35	-38.24
O=C(CCC1=N[N-]N=N1)NCCC1CCC2=CC=CC=C21	REAL250004683316	0	39	-1.0	-41.04	319.71	5.12	-35.92
O=C(CCC1=NN=N[N-]1)NCCC1CCC2=CC=CC=C21	REAL250004683316	1	39	-1.0	-41.04	319.76	5.14	-35.90
O=C(CCC1=N[N-]N=N1)N1CC2(CCC2)C1C1=CC=CC=C1	REAL250004683317	0	40	-1.0	-42.52	323.87	6.74	-35.78
O=C(CCC1=NN=N[N-]1)N1CC2(CCC2)C1C1=CC=CC=C1	REAL250004683317	1	40	-1.0	-42.54	323.93	6.75	-35.79
O=C(CCC1=N[N-]N=N1)N1CCC(O)C12CCCC2	REAL250004683318	0	37	-1.0	-41.41	284.22	1.52	-39.89
O=C(CCC1=NN=N[N-]1)N1CCC(O)C12CCCC2	REAL250004683318	1	37	-1.0	-41.42	284.28	1.53	-39.89
CC1=CC([C@@H](C)NC(=O)CCC2=N[N-]N=N2)=CC=C1F	REAL250004683319	0	35	-1.0	-39.20	301.82	4.23	-34.97
CC1=CC([C@@H](C)NC(=O)CCC2=NN=N[N-]2)=CC=C1F	REAL250004683319	1	35	-1.0	-39.17	301.88	4.25	-34.92
CCC(CC)(CNC(=O)CCC1=N[N-]N=N1)OC	REAL250004683320	0	38	-1.0	-38.56	293.73	1.17	-37.39
CCC(CC)(CNC(=O)CCC1=NN=N[N-]1)OC	REAL250004683320	1	38	-1.0	-38.58	293.79	1.18	-37.40
CCOC(=O)C1=CSC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004683321	0	31	-1.0	-38.74	294.42	2.30	-36.44
CCOC(=O)C1=CSC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004683321	1	31	-1.0	-38.77	294.36	2.29	-36.48
CC(C)N1C=NN=C1CN(C)C(=O)CCC1=N[N-]N=N1	REAL250004683322	0	37	-1.0	-41.13	304.53	5.15	-35.98
CC(C)N1C=NN=C1CN(C)C(=O)CCC1=NN=N[N-]1	REAL250004683322	1	37	-1.0	-41.18	304.59	5.16	-36.02
O=C(CCC1=N[N-]N=N1)NCC1=NC2=CC=CC=C2O1	REAL250004683323	0	31	-1.0	-42.72	279.92	-0.32	-43.04
O=C(CCC1=NN=N[N-]1)NCC1=NC2=CC=CC=C2O1	REAL250004683323	1	31	-1.0	-42.74	279.97	-0.30	-43.04
CCOC(=O)CC(CO)NC(=O)CCC1=N[N-]N=N1	REAL250004683324	0	35	-1.0	-45.35	304.57	-0.75	-46.10
CCOC(=O)CC(CO)NC(=O)CCC1=NN=N[N-]1	REAL250004683324	1	35	-1.0	-45.31	304.62	-0.74	-46.05
O=C(CCC1=N[N-]N=N1)NCCOC1CCCCO1	REAL250004683325	0	37	-1.0	-41.11	306.17	1.12	-39.99
O=C(CCC1=NN=N[N-]1)NCCOC1CCCCO1	REAL250004683325	1	37	-1.0	-41.09	306.23	1.13	-39.96
O=C(CCC1=N[N-]N=N1)NC1=C2C=CC(=O)NC2=NN1	REAL250004683326	0	29	-1.0	-41.92	262.76	0.38	-41.54
O=C(CCC1=NN=N[N-]1)NC1=C2C=CC(=O)NC2=NN1	REAL250004683326	1	29	-1.0	-41.86	262.82	0.40	-41.46
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CC1CN(C(=O)CCC2=N[N-]N=N2)CC(C)S1(=O)=O	REAL250004683392	0	35	-1.0	-41.90	295.94	0.30	-41.60
CC1CN(C(=O)CCC2=NN=N[N-]2)CC(C)S1(=O)=O	REAL250004683392	1	35	-1.0	-41.91	295.99	0.32	-41.59
CN(CC1=NN=CN1C)C(=O)CCC1=N[N-]N=N1	REAL250004683393	0	31	-1.0	-53.44	267.19	3.74	-49.70
CN(CC1=NN=CN1C)C(=O)CCC1=NN=N[N-]1	REAL250004683393	1	31	-1.0	-53.43	267.25	3.75	-49.68
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CC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1C(F)(F)F	REAL250004683402	0	32	-1.0	-38.75	286.15	4.09	-34.66
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CC1CC(C2=CC=CC=C2)C(C)N1C(=O)CCC1=N[N-]N=N1	REAL250004683403	0	42	-1.0	-40.09	325.19	6.60	-33.49
CC1CC(C2=CC=CC=C2)C(C)N1C(=O)CCC1=NN=N[N-]1	REAL250004683403	1	42	-1.0	-40.01	325.24	6.61	-33.40
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CNC(=O)OCC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004683404	1	40	-1.0	-44.76	317.99	1.98	-42.78
CC1OC2=CC=CC=C2C1NC(=O)CCC1=N[N-]N=N1	REAL250004683405	0	34	-1.0	-40.21	288.40	2.95	-37.26
CC1OC2=CC=CC=C2C1NC(=O)CCC1=NN=N[N-]1	REAL250004683405	1	34	-1.0	-40.24	288.46	2.96	-37.28
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NC(=O)N1CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004683409	0	38	-1.0	-47.11	307.43	-0.67	-47.78
NC(=O)N1CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004683409	1	38	-1.0	-47.09	307.49	-0.65	-47.74
NC(=O)CC1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004683410	0	33	-1.0	-45.29	277.84	-0.52	-45.81
NC(=O)CC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004683410	1	33	-1.0	-45.30	277.89	-0.51	-45.81
COC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C(OC)=N1	REAL250004683411	0	36	-1.0	-41.36	315.85	-1.79	-43.15
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CC1(C)CN(C(=O)CCC2=N[N-]N=N2)C1C1CCCO1	REAL250004683413	0	40	-1.0	-39.59	315.06	3.48	-36.11
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)C1C1CCCO1	REAL250004683413	1	40	-1.0	-39.58	315.12	3.49	-36.09
COCC1(CNC(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004683414	0	40	-1.0	-40.02	310.73	1.00	-39.02
COCC1(CNC(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004683414	1	40	-1.0	-40.00	310.79	1.01	-38.99
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CC(C)(CNC(=O)CCC1=NN=N[N-]1)OCCO	REAL250004683415	1	36	-1.0	-42.38	295.75	-2.11	-44.49
COC(=O)CC1COCCN1C(=O)CCC1=N[N-]N=N1	REAL250004683416	0	36	-1.0	-38.19	292.21	1.64	-36.55
COC(=O)CC1COCCN1C(=O)CCC1=NN=N[N-]1	REAL250004683416	1	36	-1.0	-38.22	292.27	1.65	-36.57
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CN(CC(F)(F)Br)C(=O)CCC1=N[N-]N=N1	REAL250004683419	0	25	-1.0	-39.57	246.33	2.72	-36.85
CN(CC(F)(F)Br)C(=O)CCC1=NN=N[N-]1	REAL250004683419	1	25	-1.0	-39.60	246.38	2.73	-36.87
CC(=O)NCCC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004683420	0	42	-1.0	-49.86	335.25	2.42	-47.44
CC(=O)NCCC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004683420	1	42	-1.0	-49.85	335.31	2.44	-47.41
CC1=CC=CC2=C1OCC(NC(=O)CCC1=N[N-]N=N1)C2	REAL250004683421	0	37	-1.0	-41.66	308.91	3.41	-38.25
CC1=CC=CC2=C1OCC(NC(=O)CCC1=NN=N[N-]1)C2	REAL250004683421	1	37	-1.0	-41.63	308.97	3.43	-38.20
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CC(C)CC1(C)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004683424	0	44	-1.0	-38.75	319.90	5.37	-33.38
CC(C)CC1(C)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004683424	1	44	-1.0	-38.79	319.96	5.38	-33.41
CC(C)S(=O)(=O)CCNC(=O)CCC1=N[N-]N=N1	REAL250004683425	0	34	-1.0	-50.11	300.01	-1.28	-51.39
CC(C)S(=O)(=O)CCNC(=O)CCC1=NN=N[N-]1	REAL250004683425	1	34	-1.0	-50.12	300.07	-1.27	-51.39
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)C1C1=CC=CS1	REAL250004683426	0	36	-1.0	-42.05	308.05	5.21	-36.84
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)C1C1=CC=CS1	REAL250004683426	1	36	-1.0	-42.09	308.11	5.23	-36.86
CC(C)(CCC#N)CNC(=O)CCC1=N[N-]N=N1	REAL250004683427	0	35	-1.0	-44.50	290.14	2.89	-41.61
CC(C)(CCC#N)CNC(=O)CCC1=NN=N[N-]1	REAL250004683427	1	35	-1.0	-44.54	290.19	2.91	-41.63
CCSC1=CC=CC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004683428	0	36	-1.0	-40.25	319.27	4.55	-35.70
CCSC1=CC=CC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004683428	1	36	-1.0	-40.25	319.33	4.57	-35.68
O=C(CCC1=N[N-]N=N1)NC(CO)C1CCCC1	REAL250004683429	0	36	-1.0	-39.42	291.49	0.06	-39.36
O=C(CCC1=NN=N[N-]1)NC(CO)C1CCCC1	REAL250004683429	1	36	-1.0	-39.42	291.54	0.08	-39.34
O=C(CCC1=N[N-]N=N1)NCC1COC2=CC=CC=C21	REAL250004683430	0	34	-1.0	-42.13	292.52	2.53	-39.60
O=C(CCC1=NN=N[N-]1)NCC1COC2=CC=CC=C21	REAL250004683430	1	34	-1.0	-42.14	292.58	2.55	-39.59
O=C(CCC1=NN=N[N-]1)N1CCC(N2C=C(Cl)C=N2)C1	REAL250004683431	0	33	-1.0	-41.90	296.84	3.26	-38.64
O=C(CCC1=N[N-]N=N1)N1CCC(N2C=C(Cl)C=N2)C1	REAL250004683431	1	33	-1.0	-41.90	296.79	3.25	-38.65
O=C(CCC1=N[N-]N=N1)N1CC2=CC=CC=C2CO1	REAL250004683432	0	31	-1.0	-40.00	268.43	4.01	-35.99
O=C(CCC1=NN=N[N-]1)N1CC2=CC=CC=C2CO1	REAL250004683432	1	31	-1.0	-40.00	268.48	4.03	-35.97
O=C(CCC1=N[N-]N=N1)NCC1=CC=C2SC=CC2=C1	REAL250004683433	0	32	-1.0	-39.65	294.51	4.05	-35.60
O=C(CCC1=NN=N[N-]1)NCC1=CC=C2SC=CC2=C1	REAL250004683433	1	32	-1.0	-39.66	294.57	4.06	-35.60
O=C(CCC1=N[N-]N=N1)N1CCC2(CC1)OCCO2	REAL250004683434	0	35	-1.0	-40.08	281.20	1.71	-38.37
O=C(CCC1=NN=N[N-]1)N1CCC2(CC1)OCCO2	REAL250004683434	1	35	-1.0	-40.08	281.26	1.72	-38.36
COC1=CC=CC=C1CN(OC)C(=O)CCC1=N[N-]N=N1	REAL250004683435	0	37	-1.0	-39.93	306.92	3.87	-36.06
COC1=CC=CC=C1CN(OC)C(=O)CCC1=NN=N[N-]1	REAL250004683435	1	37	-1.0	-39.92	306.97	3.88	-36.04
CC(NC(=O)CCC1=N[N-]N=N1)C(O)C1=CC=CC=C1	REAL250004683436	0	36	-1.0	-40.66	298.59	1.15	-39.51
CC(NC(=O)CCC1=NN=N[N-]1)C(O)C1=CC=CC=C1	REAL250004683436	1	36	-1.0	-40.72	298.65	1.17	-39.55
O=C(CCC1=N[N-]N=N1)N1CCC[C@H]1CN1CCOCC1	REAL250004683437	0	42	-1.0	-41.76	318.94	0.74	-41.02
O=C(CCC1=NN=N[N-]1)N1CCC[C@H]1CN1CCOCC1	REAL250004683437	1	42	-1.0	-41.78	319.00	0.76	-41.02
N#CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004683438	0	29	-1.0	-42.12	273.44	1.25	-40.87
N#CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004683438	1	29	-1.0	-42.15	273.50	1.27	-40.88
O=C(CCC1=N[N-]N=N1)NCC1=NOC2=C1CCCC2	REAL250004683439	0	35	-1.0	-40.95	295.97	2.73	-38.22
O=C(CCC1=NN=N[N-]1)NCC1=NOC2=C1CCCC2	REAL250004683439	1	35	-1.0	-40.96	296.03	2.75	-38.21
NC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1[N+](=O)[O-]	REAL250004683440	0	30	-1.0	-39.98	270.34	1.32	-38.66
NC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1[N+](=O)[O-]	REAL250004683440	1	30	-1.0	-39.98	270.40	1.33	-38.65
COCCC(NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004683441	0	35	-1.0	-42.98	306.51	0.73	-42.25
COCCC(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004683441	1	35	-1.0	-43.00	306.57	0.74	-42.26
COCC(C)(C)CCCNC(=O)CCC1=N[N-]N=N1	REAL250004683443	0	41	-1.0	-39.82	327.50	2.12	-37.70
COCC(C)(C)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004683443	1	41	-1.0	-39.81	327.56	2.14	-37.67
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=C1OCC(=O)N2	REAL250004683444	0	32	-1.0	-41.56	281.65	-0.08	-41.64
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=C1OCC(=O)N2	REAL250004683444	1	32	-1.0	-41.58	281.71	-0.08	-41.66
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=C1OC(=O)N2	REAL250004683445	0	29	-1.0	-43.55	263.29	0.09	-43.46
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=C1OC(=O)N2	REAL250004683445	1	29	-1.0	-43.53	263.34	0.11	-43.42
C=CCCCCCCCNC(=O)CCC1=N[N-]N=N1	REAL250004683447	0	41	-1.0	-38.85	339.48	4.91	-33.94
C=CCCCCCCCNC(=O)CCC1=NN=N[N-]1	REAL250004683447	1	41	-1.0	-38.86	339.53	4.92	-33.94
O=C(CCC1=N[N-]N=N1)NC1=CC=C(C2(O)COC2)C=C1	REAL250004683448	0	35	-1.0	-42.42	297.35	-0.36	-42.78
O=C(CCC1=NN=N[N-]1)NC1=CC=C(C2(O)COC2)C=C1	REAL250004683448	1	35	-1.0	-42.40	297.41	-0.34	-42.74
CN1C=C(C2=NC=CC=C2NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004683450	0	35	-1.0	-43.05	304.36	2.57	-40.48
CN1C=C(C2=NC=CC=C2NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004683450	1	35	-1.0	-43.00	304.30	2.56	-40.44
CN1C2=CC=CC=C2SC1=NC(=O)CCC1=N[N-]N=N1	REAL250004683451	0	31	-1.0	-46.20	282.73	4.20	-42.00
CN1C2=CC=CC=C2SC1=NC(=O)CCC1=NN=N[N-]1	REAL250004683451	1	31	-1.0	-46.21	282.79	4.22	-41.99
NC1=NNC(CCNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004683452	0	30	-1.0	-46.12	269.08	0.07	-46.05
NC1=NNC(CCNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004683452	1	30	-1.0	-46.19	269.14	0.09	-46.10
O=C(CCC1=N[N-]N=N1)NC(C1CC1)C(F)(F)F	REAL250004683453	0	29	-1.0	-39.13	261.18	2.24	-36.89
O=C(CCC1=NN=N[N-]1)NC(C1CC1)C(F)(F)F	REAL250004683453	1	29	-1.0	-39.14	261.24	2.26	-36.88
C=C(CNC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1	REAL250004683454	0	33	-1.0	-39.69	290.99	3.91	-35.78
C=C(CNC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004683454	1	33	-1.0	-39.66	291.05	3.93	-35.73
COC1=CC(F)=C(F)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004683456	0	30	-1.0	-39.96	272.20	2.11	-37.85
COC1=CC(F)=C(F)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004683456	1	30	-1.0	-39.95	272.25	2.13	-37.82
COC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1O	REAL250004683457	0	34	-1.0	-42.09	297.85	-0.16	-42.25
COC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1O	REAL250004683457	1	34	-1.0	-42.12	297.91	-0.15	-42.27
O=C(CCC1=N[N-]N=N1)NCC1(CCO)CCCCC1	REAL250004683458	0	42	-1.0	-40.22	315.54	0.64	-39.58
O=C(CCC1=NN=N[N-]1)NCC1(CCO)CCCCC1	REAL250004683458	1	42	-1.0	-40.24	315.59	0.65	-39.59
COC1=CC(Cl)=C(NC(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004683459	0	33	-1.0	-38.55	295.15	3.23	-35.32
COC1=CC(Cl)=C(NC(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004683459	1	33	-1.0	-38.58	295.20	3.25	-35.33
O=C(CCC1=N[N-]N=N1)NC1CC(C(F)(F)F)C1	REAL250004683460	0	29	-1.0	-39.23	262.93	2.09	-37.14
O=C(CCC1=NN=N[N-]1)NC1CC(C(F)(F)F)C1	REAL250004683460	1	29	-1.0	-39.22	262.98	2.10	-37.12
O=C(CCC1=N[N-]N=N1)NC12CC3CC(CC(O)(C3)C1)C2	REAL250004683461	0	41	-1.0	-39.67	303.99	0.65	-39.02
O=C(CCC1=NN=N[N-]1)NC12CC3CC(CC(O)(C3)C1)C2	REAL250004683461	1	41	-1.0	-39.66	304.05	0.67	-38.99
CN(C(=O)CCC1=N[N-]N=N1)C1CCC(F)(F)CC1	REAL250004683462	0	35	-1.0	-38.87	284.70	4.30	-34.57
CN(C(=O)CCC1=NN=N[N-]1)C1CCC(F)(F)CC1	REAL250004683462	1	35	-1.0	-38.84	284.75	4.32	-34.52
O=C(CCC1=N[N-]N=N1)N1CCOCC(F)(F)C1	REAL250004683463	0	30	-1.0	-37.12	251.27	2.03	-35.09
O=C(CCC1=NN=N[N-]1)N1CCOCC(F)(F)C1	REAL250004683463	1	30	-1.0	-37.13	251.33	2.04	-35.09
CN(C)C1=CC=CC=C1CN(C)C(=O)CCC1=N[N-]N=N1	REAL250004683464	0	40	-1.0	-39.92	317.35	6.05	-33.87
CN(C)C1=CC=CC=C1CN(C)C(=O)CCC1=NN=N[N-]1	REAL250004683464	1	40	-1.0	-39.92	317.41	6.06	-33.86
O=C(CCC1=N[N-]N=N1)N1CC(COC2=CC=CC=C2)C1	REAL250004683465	0	37	-1.0	-42.65	316.19	4.52	-38.13
O=C(CCC1=NN=N[N-]1)N1CC(COC2=CC=CC=C2)C1	REAL250004683465	1	37	-1.0	-42.67	316.24	4.53	-38.14
COCC1(CNC(=O)CCC2=N[N-]N=N2)CCCCC1	REAL250004683466	0	42	-1.0	-39.20	319.16	3.38	-35.82
COCC1(CNC(=O)CCC2=NN=N[N-]2)CCCCC1	REAL250004683466	1	42	-1.0	-39.19	319.21	3.40	-35.79
C#CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(Cl)C=C1	REAL250004683467	0	31	-1.0	-39.82	297.51	4.52	-35.30
C#CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(Cl)C=C1	REAL250004683467	1	31	-1.0	-39.86	297.57	4.53	-35.33
O=C(CCC1=N[N-]N=N1)NCCCN1C=C(CO)N=N1	REAL250004683468	0	35	-1.0	-46.18	307.82	-2.49	-48.67
O=C(CCC1=NN=N[N-]1)NCCCN1C=C(CO)N=N1	REAL250004683468	1	35	-1.0	-46.15	307.88	-2.48	-48.63
CC1CCCCC1(C)NC(=O)CCC1=N[N-]N=N1	REAL250004683469	0	38	-1.0	-38.72	280.72	3.23	-35.49
CC1CCCCC1(C)NC(=O)CCC1=NN=N[N-]1	REAL250004683469	1	38	-1.0	-38.77	280.78	3.25	-35.52
O=C(CCC1=N[N-]N=N1)NC1CC2CCCCN2C1=O	REAL250004683470	0	37	-1.0	-49.67	301.61	1.51	-48.16
O=C(CCC1=NN=N[N-]1)NC1CC2CCCCN2C1=O	REAL250004683470	1	37	-1.0	-49.62	301.67	1.52	-48.10
O=C(CCC1=N[N-]N=N1)NC1=CC(O)=C(F)C=C1F	REAL250004683471	0	27	-1.0	-38.34	254.67	-0.10	-38.44
O=C(CCC1=NN=N[N-]1)NC1=CC(O)=C(F)C=C1F	REAL250004683471	1	27	-1.0	-38.32	254.72	-0.09	-38.41
O=C(CCC1=N[N-]N=N1)N1CC[C@H]2OCC(=O)N[C@@H]2C1	REAL250004683472	0	35	-1.0	-42.37	285.53	-1.05	-43.42
O=C(CCC1=NN=N[N-]1)N1CC[C@H]2OCC(=O)N[C@@H]2C1	REAL250004683472	1	35	-1.0	-42.38	285.58	-1.04	-43.42
CCC(COC)(NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004683473	0	38	-1.0	-44.94	315.62	1.24	-43.70
CCC(COC)(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004683473	1	38	-1.0	-44.91	315.68	1.25	-43.66
CCOC(=O)C1=CNC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004683474	0	32	-1.0	-39.73	289.28	3.49	-36.24
CCOC(=O)C1=CNC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004683474	1	32	-1.0	-39.74	289.34	3.51	-36.23
CCOC(=O)C1=CN=C(NC(=O)CCC2=NN=N[N-]2)N1C	REAL250004683475	0	35	-1.0	-45.26	307.83	5.20	-40.06
CCOC(=O)C1=CN=C(NC(=O)CCC2=N[N-]N=N2)N1C	REAL250004683475	1	35	-1.0	-45.26	307.77	5.18	-40.08
O=C(CCC1=N[N-]N=N1)NCC1=CN=C(Cl)C=N1	REAL250004683476	0	27	-1.0	-39.85	264.19	-0.59	-40.44
O=C(CCC1=NN=N[N-]1)NCC1=CN=C(Cl)C=N1	REAL250004683476	1	27	-1.0	-39.85	264.24	-0.58	-40.43
CC1=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=NO1	REAL250004683477	0	32	-1.0	-49.34	289.25	3.65	-45.69
CC1=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=NO1	REAL250004683477	1	32	-1.0	-49.32	289.19	3.62	-45.70
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CC(F)=C1	REAL250004683478	0	33	-1.0	-41.57	295.03	5.62	-35.95
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CC(F)=C1	REAL250004683478	1	33	-1.0	-41.58	294.97	5.60	-35.98
CC1=CC=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683479	0	36	-1.0	-49.11	309.75	6.23	-42.88
CC1=CC=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683479	1	36	-1.0	-49.09	309.69	6.21	-42.88
CCOCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683480	0	33	-1.0	-43.18	287.80	3.50	-39.68
CCOCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683480	1	33	-1.0	-43.20	287.74	3.48	-39.72
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CC=N1	REAL250004683481	0	32	-1.0	-51.84	285.82	3.85	-47.99
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CC=N1	REAL250004683481	1	32	-1.0	-51.84	285.76	3.82	-48.02
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC2C=CC1C2	REAL250004683482	0	38	-1.0	-40.85	309.84	5.99	-34.86
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC2C=CC1C2	REAL250004683482	1	38	-1.0	-40.85	309.78	5.97	-34.88
CC(C)=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683483	0	33	-1.0	-50.57	282.68	4.57	-46.00
CC(C)=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683483	1	33	-1.0	-50.59	282.62	4.54	-46.05
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=COCCO1	REAL250004683484	0	33	-1.0	-57.38	286.78	3.13	-54.25
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=COCCO1	REAL250004683484	1	33	-1.0	-57.35	286.73	3.10	-54.25
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CNC(=O)C=C1	REAL250004683485	0	33	-1.0	-51.84	293.23	2.50	-49.34
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CNC(=O)C=C1	REAL250004683485	1	33	-1.0	-51.85	293.17	2.47	-49.38
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CC=C1	REAL250004683486	0	33	-1.0	-41.48	288.62	5.56	-35.92
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CC=C1	REAL250004683486	1	33	-1.0	-41.49	288.56	5.53	-35.96
CC(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683487	0	35	-1.0	-42.48	291.17	4.63	-37.85
CC(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683487	1	35	-1.0	-42.52	291.12	4.60	-37.92
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCCC1	REAL250004683488	0	39	-1.0	-39.82	314.18	5.80	-34.02
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCCC1	REAL250004683488	1	39	-1.0	-39.84	314.12	5.77	-34.07
CC(=O)NCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683489	0	36	-1.0	-49.52	313.72	1.57	-47.95
CC(=O)NCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683489	1	36	-1.0	-49.55	313.67	1.55	-48.00
CC(C)CCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683490	0	38	-1.0	-40.42	313.78	5.31	-35.11
CC(C)CCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683490	1	38	-1.0	-40.37	313.73	5.28	-35.09
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCO1	REAL250004683491	0	34	-1.0	-45.88	288.97	3.75	-42.13
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCO1	REAL250004683491	1	34	-1.0	-45.85	288.91	3.72	-42.13
CSCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683492	0	30	-1.0	-42.31	276.28	3.69	-38.62
CSCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683492	1	30	-1.0	-42.34	276.22	3.67	-38.67
CSCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683493	0	33	-1.0	-39.97	297.95	4.49	-35.48
CSCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683493	1	33	-1.0	-39.96	297.90	4.47	-35.49
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=[N+]([O-])C=C1	REAL250004683494	0	33	-1.0	-58.87	296.05	4.18	-54.69
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=[N+]([O-])C=C1	REAL250004683494	1	33	-1.0	-58.84	296.00	4.16	-54.68
CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004683495	0	33	-1.0	-50.71	294.74	4.39	-46.32
CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004683495	1	33	-1.0	-50.67	294.69	4.37	-46.30
O=C(CC1CCCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683496	0	42	-1.0	-42.75	332.80	6.52	-36.23
O=C(CC1CCCCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683496	1	42	-1.0	-42.78	332.75	6.50	-36.28
CC(=O)NC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683497	0	36	-1.0	-42.94	311.42	1.78	-41.16
CC(=O)NC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683497	1	36	-1.0	-42.92	311.36	1.75	-41.17
CC(NC(N)=O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683498	0	35	-1.0	-43.72	304.33	-0.99	-44.71
CC(NC(N)=O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683498	1	35	-1.0	-43.66	304.27	-1.02	-44.68
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=NNC(=O)C=C1	REAL250004683499	0	32	-1.0	-47.88	290.48	1.05	-46.83
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=NNC(=O)C=C1	REAL250004683499	1	32	-1.0	-47.88	290.42	1.03	-46.85
CC(=O)CCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683500	0	34	-1.0	-41.98	297.92	3.93	-38.05
CC(=O)CCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683500	1	34	-1.0	-41.95	297.86	3.91	-38.04
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CS1	REAL250004683501	0	30	-1.0	-51.66	280.76	4.56	-47.10
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CS1	REAL250004683501	1	30	-1.0	-51.67	280.70	4.54	-47.13
CC1=CN=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=N1	REAL250004683502	0	34	-1.0	-51.44	302.25	2.60	-48.84
CC1=CN=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=N1	REAL250004683502	1	34	-1.0	-51.45	302.19	2.57	-48.88
O=C(CC1=CSC=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683503	0	33	-1.0	-41.56	303.22	5.17	-36.39
O=C(CC1=CSC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683503	1	33	-1.0	-41.59	303.16	5.15	-36.44
CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=C1	REAL250004683504	0	36	-1.0	-41.32	310.03	6.23	-35.09
CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=C1	REAL250004683504	1	36	-1.0	-41.30	309.97	6.21	-35.09
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CO1	REAL250004683505	0	30	-1.0	-51.37	272.83	3.57	-47.80
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CO1	REAL250004683505	1	30	-1.0	-51.30	272.77	3.54	-47.76
CC(=O)NCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683506	0	33	-1.0	-42.50	291.60	0.95	-41.55
CC(=O)NCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683506	1	33	-1.0	-42.44	291.54	0.93	-41.51
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)SC=C1	REAL250004683507	0	33	-1.0	-43.01	297.66	5.24	-37.77
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)SC=C1	REAL250004683507	1	33	-1.0	-42.99	297.60	5.22	-37.77
CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)S1	REAL250004683508	0	33	-1.0	-51.58	302.56	5.36	-46.22
CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)S1	REAL250004683508	1	33	-1.0	-51.60	302.50	5.33	-46.27
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(F)F	REAL250004683509	0	26	-1.0	-40.85	245.55	2.73	-38.12
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(F)F	REAL250004683509	1	26	-1.0	-40.84	245.49	2.70	-38.14
O=C(C=CC1=CC=CO1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683510	0	34	-1.0	-51.75	305.75	4.96	-46.79
O=C(C=CC1=CC=CO1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683510	1	34	-1.0	-51.79	305.69	4.93	-46.86
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CC=C1F	REAL250004683511	0	33	-1.0	-59.36	293.17	5.63	-53.73
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CC=C1F	REAL250004683511	1	33	-1.0	-59.37	293.12	5.61	-53.76
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCC(=O)N1	REAL250004683512	0	34	-1.0	-49.32	295.26	1.17	-48.15
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCC(=O)N1	REAL250004683512	1	34	-1.0	-49.29	295.20	1.15	-48.14
CC1CC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683513	0	33	-1.0	-42.64	284.84	4.71	-37.93
CC1CC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683513	1	33	-1.0	-42.66	284.79	4.68	-37.98
CC=CC=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683514	0	34	-1.0	-51.72	301.94	5.30	-46.42
CC=CC=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683514	1	34	-1.0	-51.72	301.88	5.27	-46.45
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=C[N+]([O-])=C1	REAL250004683515	0	33	-1.0	-54.32	295.88	4.16	-50.16
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=C[N+]([O-])=C1	REAL250004683515	1	33	-1.0	-54.31	295.82	4.14	-50.17
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCC1	REAL250004683516	0	33	-1.0	-40.37	279.95	4.54	-35.83
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCC1	REAL250004683516	1	33	-1.0	-40.34	279.89	4.51	-35.83
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCC1	REAL250004683517	0	36	-1.0	-40.13	296.15	5.13	-35.00
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCC1	REAL250004683517	1	36	-1.0	-40.13	296.09	5.11	-35.02
CC1=CC=CC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683518	0	36	-1.0	-43.34	304.43	6.24	-37.10
CC1=CC=CC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683518	1	36	-1.0	-43.37	304.37	6.21	-37.16
O=C(CCC1CCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683519	0	42	-1.0	-40.38	338.92	6.63	-33.75
O=C(CCC1CCCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683519	1	42	-1.0	-40.38	338.87	6.61	-33.77
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O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=C(F)C=C1	REAL250004683521	0	33	-1.0	-51.18	295.01	5.61	-45.57
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=C(F)C=C1	REAL250004683521	1	33	-1.0	-51.13	294.95	5.59	-45.54
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O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CN=C1	REAL250004683522	1	32	-1.0	-51.35	283.54	3.76	-47.59
O=C(CC1=CC=CS1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683523	0	33	-1.0	-41.73	303.46	5.35	-36.38
O=C(CC1=CC=CS1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683523	1	33	-1.0	-41.72	303.40	5.33	-36.39
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCOCC1	REAL250004683524	0	37	-1.0	-41.13	305.29	3.39	-37.74
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCOCC1	REAL250004683524	1	37	-1.0	-41.11	305.24	3.36	-37.75
O=C(CC1C=CCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683525	0	37	-1.0	-52.41	309.03	5.78	-46.63
O=C(CC1C=CCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683525	1	37	-1.0	-52.45	308.97	5.76	-46.69
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=CO1	REAL250004683526	0	33	-1.0	-41.26	290.02	4.35	-36.91
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=CO1	REAL250004683526	1	33	-1.0	-41.22	289.96	4.33	-36.89
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CSC=C1	REAL250004683527	0	30	-1.0	-41.26	279.95	4.48	-36.78
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CC(=O)CCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683528	0	37	-1.0	-48.71	319.42	4.71	-44.00
CC(=O)CCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683528	1	37	-1.0	-48.69	319.36	4.69	-44.00
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CC1=NOC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683530	0	32	-1.0	-46.69	289.28	3.59	-43.10
CC1=NOC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683530	1	32	-1.0	-46.71	289.22	3.57	-43.14
CC1=NOC(C)=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683531	0	35	-1.0	-49.97	311.94	4.39	-45.58
CC1=NOC(C)=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683531	1	35	-1.0	-49.96	311.88	4.36	-45.60
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NC(=O)NCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683533	0	35	-1.0	-50.14	306.95	-1.23	-51.37
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CC1=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C(C)O1	REAL250004683544	0	36	-1.0	-50.66	312.20	5.17	-45.49
CC1=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C(C)O1	REAL250004683544	1	36	-1.0	-50.64	312.15	5.15	-45.49
CCC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004683545	0	36	-1.0	-50.15	316.23	5.17	-44.98
CCC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004683545	1	36	-1.0	-50.16	316.17	5.15	-45.01
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CC(C)(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683547	0	35	-1.0	-40.16	291.70	4.48	-35.68
CC(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683547	1	35	-1.0	-40.15	291.64	4.46	-35.69
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O=C(CC1=CC=NC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683548	1	35	-1.0	-54.81	308.05	4.44	-50.37
CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=N1	REAL250004683549	0	35	-1.0	-41.65	304.93	4.41	-37.24
CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=N1	REAL250004683549	1	35	-1.0	-41.66	304.87	4.39	-37.27
CN1C=CC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683550	0	34	-1.0	-46.15	291.86	5.19	-40.96
CN1C=CC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683550	1	34	-1.0	-46.10	291.80	5.16	-40.94
CCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683551	0	35	-1.0	-40.56	296.22	4.80	-35.76
CCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683551	1	35	-1.0	-40.56	296.16	4.78	-35.78
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=NN1C	REAL250004683552	0	36	-1.0	-43.50	309.20	3.80	-39.70
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=NN1C	REAL250004683552	1	36	-1.0	-43.50	309.15	3.77	-39.73
CCCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683553	0	38	-1.0	-40.55	317.71	5.58	-34.97
CCCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683553	1	38	-1.0	-40.57	317.66	5.56	-35.01
CC(C)(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683554	0	38	-1.0	-39.58	306.41	5.13	-34.45
CC(C)(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683554	1	38	-1.0	-39.59	306.36	5.11	-34.48
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CCCCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683556	0	41	-1.0	-40.49	339.21	6.36	-34.13
CCCCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683556	1	41	-1.0	-40.53	339.15	6.34	-34.19
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CC(C)SCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683559	0	36	-1.0	-41.92	316.02	5.21	-36.71
CC(C)SCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683559	1	36	-1.0	-41.96	315.96	5.19	-36.77
CC1=CC=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004683560	0	35	-1.0	-51.53	307.42	4.45	-47.08
CC1=CC=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004683560	1	35	-1.0	-51.53	307.37	4.43	-47.10
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O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CC=C1O	REAL250004683561	1	34	-1.0	-55.50	297.41	3.97	-51.53
CCC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683562	0	35	-1.0	-40.16	290.68	4.55	-35.61
CCC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683562	1	35	-1.0	-40.18	290.62	4.53	-35.65
N#CCSCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683563	0	31	-1.0	-48.61	297.10	4.33	-44.28
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CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)N1C=CC=N1	REAL250004683564	0	36	-1.0	-44.79	311.75	4.13	-40.66
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)N1C=CC=N1	REAL250004683564	1	36	-1.0	-44.80	311.69	4.11	-40.69
CCC1=NNC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683565	0	36	-1.0	-55.68	310.32	3.32	-52.36
CCC1=NNC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683565	1	36	-1.0	-55.66	310.26	3.29	-52.37
O=C(CN1C=NC=N1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683566	0	32	-1.0	-49.73	288.24	5.11	-44.62
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CC(C)OCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683568	0	39	-1.0	-40.15	329.02	4.04	-36.11
CC(C)OCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683568	1	39	-1.0	-40.13	328.96	4.01	-36.12
CCC1=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=NN1	REAL250004683569	0	36	-1.0	-43.09	314.56	3.34	-39.75
CCC1=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=NN1	REAL250004683569	1	36	-1.0	-43.10	314.51	3.31	-39.79
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1COCCO1	REAL250004683570	0	35	-1.0	-42.51	297.85	2.56	-39.95
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1COCCO1	REAL250004683570	1	35	-1.0	-42.53	297.79	2.54	-39.99
COC(=O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683571	0	32	-1.0	-47.36	285.16	4.11	-43.25
COC(=O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683571	1	32	-1.0	-47.32	285.11	4.09	-43.23
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=NNC=C1	REAL250004683572	0	30	-1.0	-53.41	271.43	2.02	-51.39
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=NNC=C1	REAL250004683572	1	30	-1.0	-53.39	271.37	2.00	-51.39
CC(=O)N(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683573	0	36	-1.0	-48.02	311.08	3.33	-44.69
CC(=O)N(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683573	1	36	-1.0	-47.97	311.02	3.30	-44.67
CCC(CC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683574	0	38	-1.0	-43.05	306.98	5.12	-37.93
CCC(CC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683574	1	38	-1.0	-43.04	306.92	5.09	-37.95
CC1=NNC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683575	0	33	-1.0	-46.40	288.55	2.61	-43.79
CC1=NNC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683575	1	33	-1.0	-46.36	288.49	2.59	-43.77
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CSN=N1	REAL250004683576	0	28	-1.0	-47.63	270.60	1.93	-45.70
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CSN=N1	REAL250004683576	1	28	-1.0	-47.67	270.54	1.91	-45.76
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CC=[N+]1[O-]	REAL250004683577	0	33	-1.0	-58.96	291.70	4.36	-54.60
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CC=[N+]1[O-]	REAL250004683577	1	33	-1.0	-58.95	291.65	4.34	-54.61
CCOCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683578	0	39	-1.0	-42.86	330.24	4.06	-38.80
CCOCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683578	1	39	-1.0	-42.85	330.19	4.03	-38.82
O=C(COCC1CC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683579	0	37	-1.0	-50.97	319.48	5.08	-45.89
O=C(COCC1CC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683579	1	37	-1.0	-50.96	319.42	5.06	-45.90
O=C(CC1CCCO1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683580	0	37	-1.0	-56.68	309.24	4.13	-52.55
O=C(CC1CCCO1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683580	1	37	-1.0	-56.67	309.19	4.11	-52.56
CC1=CNC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683581	0	34	-1.0	-58.65	294.59	4.11	-54.54
CC1=CNC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683581	1	34	-1.0	-58.71	294.53	4.08	-54.63
CSC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683582	0	33	-1.0	-41.93	294.83	4.26	-37.67
CSC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683582	1	33	-1.0	-41.92	294.77	4.23	-37.69
CCOC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683583	0	36	-1.0	-42.79	307.96	4.20	-38.59
CCOC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683583	1	36	-1.0	-42.70	307.90	4.17	-38.53
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CNN=C1	REAL250004683584	0	30	-1.0	-42.79	270.73	2.00	-40.79
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CNN=C1	REAL250004683584	1	30	-1.0	-42.74	270.67	1.98	-40.76
CCOC(=O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683585	0	35	-1.0	-47.05	307.03	5.03	-42.02
CCOC(=O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683585	1	35	-1.0	-47.06	306.97	5.00	-42.06
CC(C)(C#N)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683586	0	33	-1.0	-44.04	291.09	4.04	-40.00
CC(C)(C#N)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683586	1	33	-1.0	-44.02	291.03	4.01	-40.01
COCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683588	0	36	-1.0	-42.87	308.39	3.09	-39.78
COCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683588	1	36	-1.0	-42.90	308.33	3.07	-39.83
CC(F)(F)CCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683589	0	35	-1.0	-40.31	307.33	4.93	-35.38
CC(F)(F)CCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683589	1	35	-1.0	-40.30	307.28	4.90	-35.40
CC1=NC=NC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683590	0	34	-1.0	-41.79	294.60	4.25	-37.54
CC1=NC=NC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683590	1	34	-1.0	-41.78	294.55	4.22	-37.56
C=CCSCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683591	0	34	-1.0	-42.29	310.56	5.14	-37.15
C=CCSCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683591	1	34	-1.0	-42.26	310.50	5.12	-37.14
CCOC1CC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683592	0	37	-1.0	-46.86	316.56	5.18	-41.68
CCOC1CC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683592	1	37	-1.0	-46.84	316.50	5.16	-41.68
CC1=NC=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004683593	0	34	-1.0	-48.29	302.69	3.60	-44.69
CC1=NC=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004683593	1	34	-1.0	-48.29	302.64	3.58	-44.71
CCSCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683594	0	36	-1.0	-39.94	319.42	5.38	-34.56
CCSCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683594	1	36	-1.0	-39.91	319.36	5.35	-34.56
COC(=O)NCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683595	0	34	-1.0	-41.94	302.72	0.35	-41.59
COC(=O)NCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683595	1	34	-1.0	-41.95	302.66	0.33	-41.62
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=NSN=C1	REAL250004683596	0	28	-1.0	-46.97	269.57	1.53	-45.44
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=NSN=C1	REAL250004683596	1	28	-1.0	-46.94	269.51	1.51	-45.43
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CN=NS1	REAL250004683597	0	28	-1.0	-48.90	270.89	2.15	-46.75
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CN=NS1	REAL250004683597	1	28	-1.0	-48.91	270.83	2.13	-46.78
CCCSCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683598	0	36	-1.0	-41.91	319.25	5.38	-36.53
CCCSCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683598	1	36	-1.0	-41.88	319.19	5.36	-36.52
CC(=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC1	REAL250004683599	0	37	-1.0	-50.20	310.37	6.02	-44.18
CC(=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC1	REAL250004683599	1	37	-1.0	-50.22	310.31	5.99	-44.23
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=NOC=C1	REAL250004683600	0	29	-1.0	-50.52	267.31	2.81	-47.71
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=NOC=C1	REAL250004683600	1	29	-1.0	-50.53	267.26	2.79	-47.74
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CN=CS1	REAL250004683601	0	29	-1.0	-52.26	275.77	2.71	-49.55
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CN=CS1	REAL250004683601	1	29	-1.0	-52.27	275.71	2.69	-49.58
CC1=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=NN1	REAL250004683602	0	33	-1.0	-52.57	293.36	2.59	-49.98
CC1=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=NN1	REAL250004683602	1	33	-1.0	-52.57	293.31	2.56	-50.01
CC1=CN(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=C1	REAL250004683603	0	36	-1.0	-47.41	315.32	4.34	-43.07
CC1=CN(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=C1	REAL250004683603	1	36	-1.0	-47.41	315.26	4.32	-43.09
O=C(C=C1CCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683604	0	37	-1.0	-40.76	308.36	5.87	-34.89
O=C(C=C1CCCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683604	1	37	-1.0	-40.74	308.30	5.85	-34.89
COC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683605	0	33	-1.0	-42.70	284.71	3.28	-39.42
COC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683605	1	33	-1.0	-42.66	284.65	3.26	-39.40
CC1=NN(C)C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683606	0	36	-1.0	-43.84	309.19	4.05	-39.79
CC1=NN(C)C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683606	1	36	-1.0	-43.82	309.13	4.02	-39.80
CCC=C(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683607	0	36	-1.0	-52.14	301.86	5.28	-46.86
CCC=C(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683607	1	36	-1.0	-52.11	301.81	5.25	-46.86
CCCC(C)=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683608	0	39	-1.0	-49.95	325.77	6.12	-43.83
CCCC(C)=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683608	1	39	-1.0	-49.96	325.71	6.09	-43.87
CCOC(CC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683609	0	39	-1.0	-43.53	326.96	5.03	-38.50
CCOC(CC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683609	1	39	-1.0	-43.52	326.90	5.00	-38.52
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCOC1	REAL250004683610	0	34	-1.0	-45.17	286.98	2.58	-42.59
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCOC1	REAL250004683610	1	34	-1.0	-45.16	286.92	2.56	-42.60
O=C(C=C1CCCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683611	0	40	-1.0	-40.21	324.14	6.38	-33.83
O=C(C=C1CCCCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683611	1	40	-1.0	-40.24	324.09	6.35	-33.89
CS(=O)(=O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683612	0	32	-1.0	-55.80	294.75	0.24	-55.56
CS(=O)(=O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683612	1	32	-1.0	-55.76	294.69	0.22	-55.54
COC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683613	0	33	-1.0	-42.70	284.71	3.28	-39.42
COC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683613	1	33	-1.0	-42.66	284.65	3.26	-39.40
CC(C)OCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683614	0	36	-1.0	-43.11	308.07	4.23	-38.88
CC(C)OCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683614	1	36	-1.0	-43.10	308.01	4.20	-38.90
CC(CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC1	REAL250004683615	0	39	-1.0	-39.89	321.11	6.07	-33.82
CC(CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC1	REAL250004683615	1	39	-1.0	-39.90	321.05	6.04	-33.86
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=CO1	REAL250004683616	0	32	-1.0	-44.10	285.33	0.99	-43.11
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=CO1	REAL250004683616	1	32	-1.0	-44.12	285.28	0.96	-43.16
C=CCCOCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683617	0	37	-1.0	-42.97	322.10	4.87	-38.10
C=CCCOCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683617	1	37	-1.0	-42.93	322.05	4.84	-38.09
CCN(CC)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683618	1	40	-1.0	-41.07	324.95	3.32	-37.75
CCN(CC)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683618	1	40	-1.0	-41.06	325.01	3.35	-37.71
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=NC(F)=C1	REAL250004683619	0	32	-1.0	-41.32	290.23	3.74	-37.58
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=NC(F)=C1	REAL250004683619	1	32	-1.0	-41.33	290.17	3.71	-37.62
CN1N=CC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683620	0	33	-1.0	-50.26	289.10	3.30	-46.96
CN1N=CC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683620	1	33	-1.0	-50.26	289.05	3.27	-46.99
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)N1C=CN=C1	REAL250004683621	0	36	-1.0	-44.78	311.05	5.35	-39.43
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)N1C=CN=C1	REAL250004683621	1	36	-1.0	-44.80	311.11	5.38	-39.42
CC(C)N(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683622	1	40	-1.0	-40.54	321.09	2.93	-37.61
CC(C)N(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683622	1	40	-1.0	-40.54	321.15	2.95	-37.59
O=C(CC(F)(F)F)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683623	0	29	-1.0	-42.77	270.64	3.67	-39.10
O=C(CC(F)(F)F)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683623	1	29	-1.0	-42.75	270.58	3.64	-39.11
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CNC(=O)C1	REAL250004683624	0	34	-1.0	-44.95	293.76	0.84	-44.11
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CNC(=O)C1	REAL250004683624	1	34	-1.0	-44.95	293.70	0.81	-44.14
CCCOCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683625	0	36	-1.0	-43.00	309.29	4.30	-38.70
CCCOCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683625	1	36	-1.0	-42.93	309.24	4.28	-38.65
COCCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683626	0	39	-1.0	-41.41	329.89	3.87	-37.54
COCCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683626	1	39	-1.0	-41.40	329.83	3.85	-37.55
NC(=O)CCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683627	0	36	-1.0	-50.93	312.40	0.87	-50.06
NC(=O)CCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683627	1	36	-1.0	-50.89	312.34	0.84	-50.05
CCC(OC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683629	0	36	-1.0	-43.51	305.11	4.08	-39.43
CCC(OC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683629	1	36	-1.0	-43.54	305.06	4.05	-39.49
O=C(CCN1C=CN=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683630	0	36	-1.0	-43.11	315.05	5.79	-37.32
O=C(CCN1C=CN=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683630	1	36	-1.0	-43.09	315.11	5.81	-37.28
CN1C=C(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=N1	REAL250004683631	0	36	-1.0	-45.89	316.05	4.03	-41.86
CN1C=C(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=N1	REAL250004683631	1	36	-1.0	-45.87	315.99	4.00	-41.87
CCC(C)(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683632	0	38	-1.0	-40.19	305.92	4.98	-35.21
CCC(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683632	1	38	-1.0	-40.19	305.87	4.95	-35.24
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCCCC1	REAL250004683633	0	42	-1.0	-45.72	325.39	6.27	-39.45
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCCCC1	REAL250004683633	1	42	-1.0	-45.72	325.34	6.24	-39.48
COC(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683634	0	36	-1.0	-41.99	306.03	3.78	-38.21
COC(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683634	1	36	-1.0	-41.95	305.97	3.75	-38.20
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCCC1	REAL250004683635	0	39	-1.0	-40.13	314.70	5.65	-34.48
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCCC1	REAL250004683635	1	39	-1.0	-40.15	314.64	5.63	-34.52
CCCC(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683636	0	41	-1.0	-40.17	331.17	6.03	-34.14
CCCC(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683636	1	41	-1.0	-40.14	331.11	6.00	-34.14
C=CCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683637	0	33	-1.0	-40.47	287.53	4.58	-35.89
C=CCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683637	1	33	-1.0	-40.47	287.47	4.56	-35.91
CCOCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683638	0	36	-1.0	-40.23	308.75	3.29	-36.94
CCOCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683638	1	36	-1.0	-40.20	308.69	3.27	-36.93
COCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683639	0	33	-1.0	-40.28	286.89	2.33	-37.95
COCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683639	1	33	-1.0	-40.29	286.83	2.30	-37.99
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCOC1	REAL250004683640	0	37	-1.0	-40.00	305.72	3.42	-36.58
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCOC1	REAL250004683640	1	37	-1.0	-39.95	305.66	3.40	-36.55
NC(=O)C1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683641	0	34	-1.0	-41.34	300.60	0.59	-40.75
NC(=O)C1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683641	1	34	-1.0	-41.34	300.55	0.57	-40.77
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CSC=N1	REAL250004683642	0	29	-1.0	-51.40	275.85	2.55	-48.85
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CSC=N1	REAL250004683642	1	29	-1.0	-51.42	275.80	2.52	-48.90
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=COCC1	REAL250004683643	0	32	-1.0	-51.47	279.91	3.10	-48.37
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=COCC1	REAL250004683643	1	32	-1.0	-51.47	279.86	3.08	-48.39
CCC(=O)NCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683644	0	36	-1.0	-42.20	312.19	1.76	-40.44
CCC(=O)NCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683644	1	36	-1.0	-42.25	312.13	1.73	-40.52
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CNC=C1	REAL250004683645	0	31	-1.0	-45.56	275.86	3.43	-42.13
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CNC=C1	REAL250004683645	1	31	-1.0	-45.56	275.80	3.41	-42.15
CN(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683646	0	34	-1.0	-43.00	286.39	1.57	-41.43
CN(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683646	1	34	-1.0	-43.02	286.45	1.60	-41.42
CN1C=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004683647	0	33	-1.0	-54.56	294.23	3.36	-51.20
CN1C=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004683647	1	33	-1.0	-54.54	294.18	3.34	-51.20
COCCOCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683648	0	37	-1.0	-45.86	321.42	2.75	-43.11
COCCOCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683648	1	37	-1.0	-45.84	321.36	2.72	-43.12
CCCC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683649	0	38	-1.0	-40.17	312.18	5.31	-34.86
CCCC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683649	1	38	-1.0	-40.14	312.12	5.28	-34.86
CC1=NON=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683650	0	31	-1.0	-38.72	281.71	2.82	-35.90
CC1=NON=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683650	1	31	-1.0	-38.79	281.65	2.79	-36.00
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CNC=N1	REAL250004683651	0	30	-1.0	-53.22	271.53	3.08	-50.14
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CNC=N1	REAL250004683651	1	30	-1.0	-53.25	271.48	3.05	-50.20
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=COC=N1	REAL250004683652	0	29	-1.0	-50.33	267.63	0.16	-50.17
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=COC=N1	REAL250004683652	1	29	-1.0	-50.35	267.57	0.13	-50.22
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@H]1CCC(=O)N1	REAL250004683653	0	34	-1.0	-47.09	295.26	1.17	-45.92
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@H]1CCC(=O)N1	REAL250004683653	1	34	-1.0	-47.10	295.20	1.14	-45.96
CCCN(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683654	1	40	-1.0	-40.70	326.13	3.10	-37.60
CCCN(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683654	1	40	-1.0	-40.69	326.19	3.13	-37.56
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=C(F)N=C1	REAL250004683655	0	32	-1.0	-40.67	290.01	3.71	-36.96
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=C(F)N=C1	REAL250004683655	1	32	-1.0	-40.63	289.95	3.69	-36.94
CC(C#N)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683656	0	30	-1.0	-45.32	272.46	3.53	-41.79
CC(C#N)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683656	1	30	-1.0	-45.27	272.40	3.51	-41.76
O=C(CC1=CCCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683658	0	40	-1.0	-43.02	328.85	6.47	-36.55
O=C(CC1=CCCCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683658	1	40	-1.0	-43.00	328.79	6.45	-36.55
CC1=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=CN1	REAL250004683659	0	33	-1.0	-52.46	293.52	2.93	-49.53
CC1=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=CN1	REAL250004683659	1	33	-1.0	-52.44	293.46	2.90	-49.54
COCC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683660	0	36	-1.0	-39.60	305.39	3.02	-36.58
COCC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683660	1	36	-1.0	-39.60	305.33	3.00	-36.60
C=CCOCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683661	0	34	-1.0	-43.51	300.70	4.08	-39.43
C=CCOCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683661	1	34	-1.0	-43.51	300.64	4.05	-39.46
CC1=NN(C)C=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683662	0	36	-1.0	-47.10	311.48	3.93	-43.17
CC1=NN(C)C=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683662	1	36	-1.0	-47.12	311.43	3.91	-43.21
CCN1C=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=N1	REAL250004683663	0	36	-1.0	-43.39	315.17	4.19	-39.20
CCN1C=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=N1	REAL250004683663	1	36	-1.0	-43.36	315.11	4.16	-39.20
CCCCOCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683664	0	39	-1.0	-42.96	330.79	5.08	-37.88
CCCCOCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683664	1	39	-1.0	-42.94	330.73	5.06	-37.88
CC(C)(C)C(=O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683665	0	37	-1.0	-44.10	310.52	4.32	-39.78
CC(C)(C)C(=O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683665	1	37	-1.0	-44.09	310.46	4.30	-39.79
CC1=NC=CC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683666	0	35	-1.0	-53.13	299.97	4.45	-48.68
CC1=NC=CC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683666	1	35	-1.0	-53.16	299.91	4.43	-48.73
CSCC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683667	0	36	-1.0	-39.40	315.15	5.05	-34.35
CSCC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683667	1	36	-1.0	-39.39	315.10	5.03	-34.36
CC1=CC=NC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683668	0	35	-1.0	-41.26	300.03	4.48	-36.78
CC1=CC=NC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683668	1	35	-1.0	-41.22	299.98	4.46	-36.76
CC1CCCC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004683669	0	42	-1.0	-39.85	335.02	6.41	-33.44
CC1CCCC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004683669	1	42	-1.0	-39.80	334.96	6.38	-33.42
O=C(CCC1CC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683670	0	36	-1.0	-40.52	306.33	5.59	-34.93
O=C(CCC1CC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683670	1	36	-1.0	-40.53	306.27	5.56	-34.97
CC(C)C(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683671	0	38	-1.0	-42.03	306.34	5.13	-36.90
CC(C)C(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683671	1	38	-1.0	-42.04	306.28	5.11	-36.93
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(C)(C)C	REAL250004683672	0	41	-1.0	-39.29	318.48	5.49	-33.80
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(C)(C)C	REAL250004683672	1	41	-1.0	-39.31	318.42	5.46	-33.85
COC(C)(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683673	0	36	-1.0	-42.79	297.72	3.71	-39.08
COC(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683673	1	36	-1.0	-42.81	297.66	3.69	-39.12
O=C(CC1=CC=CN=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683674	0	35	-1.0	-43.99	308.07	4.45	-39.54
O=C(CC1=CC=CN=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683674	1	35	-1.0	-43.94	308.01	4.43	-39.51
CN1CCCC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683675	0	38	-1.0	-44.32	313.71	2.70	-41.62
CN1CCCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683675	1	38	-1.0	-44.35	313.76	2.72	-41.63
CC1=CC(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=NO1	REAL250004683676	0	35	-1.0	-47.38	309.41	4.42	-42.96
CC1=CC(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=NO1	REAL250004683676	1	35	-1.0	-47.41	309.35	4.40	-43.01
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC2CCC1O2	REAL250004683677	0	38	-1.0	-47.23	311.02	3.70	-43.53
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC2CCC1O2	REAL250004683677	1	38	-1.0	-47.23	310.96	3.68	-43.55
NC1=NC=CN=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683678	0	33	-1.0	-49.15	290.82	1.10	-48.05
NC1=NC=CN=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683678	1	33	-1.0	-49.17	290.77	1.07	-48.10
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(=O)NC1CC1	REAL250004683679	0	34	-1.0	-44.98	302.08	1.79	-43.19
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(=O)NC1CC1	REAL250004683679	1	34	-1.0	-44.97	302.02	1.77	-43.20
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=NN1C	REAL250004683680	0	35	-1.0	-45.78	305.07	2.38	-43.40
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=NN1C	REAL250004683680	1	35	-1.0	-45.76	305.01	2.35	-43.41
CC(C)(C)CCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683681	0	41	-1.0	-40.25	329.95	5.71	-34.54
CC(C)(C)CCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683681	1	41	-1.0	-40.21	329.89	5.68	-34.53
N#CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCC1	REAL250004683682	0	34	-1.0	-41.36	299.05	4.69	-36.67
N#CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCC1	REAL250004683682	1	34	-1.0	-41.35	298.99	4.66	-36.69
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC=CC1	REAL250004683683	0	34	-1.0	-40.02	288.76	5.03	-34.99
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC=CC1	REAL250004683683	1	34	-1.0	-40.04	288.70	5.00	-35.04
CCC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=CO1	REAL250004683684	0	35	-1.0	-49.42	307.10	1.76	-47.66
CCC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=CO1	REAL250004683684	1	35	-1.0	-49.44	307.05	1.73	-47.71
O=C(CC1CCOC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683685	0	37	-1.0	-41.90	307.44	3.30	-38.60
O=C(CC1CCOC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683685	1	37	-1.0	-41.88	307.38	3.28	-38.60
O=C(CC1=NNC=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683686	0	33	-1.0	-47.07	292.32	2.68	-44.39
O=C(CC1=NNC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683686	1	33	-1.0	-47.07	292.26	2.66	-44.41
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CCCCO1	REAL250004683687	0	35	-1.0	-49.88	297.61	3.95	-45.93
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CCCCO1	REAL250004683687	1	35	-1.0	-49.88	297.55	3.93	-45.95
CC1CCC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683688	0	42	-1.0	-39.69	335.02	6.41	-33.28
CC1CCC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683688	1	42	-1.0	-39.72	334.96	6.38	-33.34
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=NC=C1F	REAL250004683689	0	32	-1.0	-46.10	288.44	3.88	-42.22
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=NC=C1F	REAL250004683689	1	32	-1.0	-46.08	288.38	3.86	-42.22
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CO1	REAL250004683690	0	36	-1.0	-43.58	312.84	5.36	-38.22
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CO1	REAL250004683690	1	36	-1.0	-43.58	312.79	5.34	-38.24
O=C(CC1CCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683691	0	36	-1.0	-40.65	301.13	5.31	-35.34
O=C(CC1CCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683691	1	36	-1.0	-40.62	301.07	5.29	-35.33
CCC(C)(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683692	0	41	-1.0	-39.49	320.64	5.62	-33.87
CCC(C)(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683692	1	41	-1.0	-39.48	320.58	5.59	-33.89
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCS1	REAL250004683693	0	34	-1.0	-42.68	297.38	4.90	-37.78
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCS1	REAL250004683693	1	34	-1.0	-42.67	297.32	4.87	-37.80
CC1=NC(C)=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004683694	0	35	-1.0	-49.62	307.58	1.63	-47.99
CC1=NC(C)=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004683694	1	35	-1.0	-49.59	307.52	1.61	-47.98
CN(C)C(=O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683695	0	36	-1.0	-50.88	306.67	4.12	-46.76
CN(C)C(=O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683695	1	36	-1.0	-50.85	306.61	4.10	-46.75
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(F)(F)F	REAL250004683696	0	32	-1.0	-41.39	288.85	4.26	-37.13
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(F)(F)F	REAL250004683696	1	32	-1.0	-41.37	288.79	4.24	-37.13
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CC(=O)N1	REAL250004683697	0	33	-1.0	-59.12	293.24	2.43	-56.69
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CC(=O)N1	REAL250004683697	1	33	-1.0	-59.12	293.18	2.41	-56.71
O=C(CCC1CCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683698	0	39	-1.0	-40.43	322.95	6.10	-34.33
O=C(CCC1CCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683698	1	39	-1.0	-40.38	322.89	6.08	-34.30
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCC1	REAL250004683699	0	42	-1.0	-40.20	333.86	6.39	-33.81
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCC1	REAL250004683699	1	42	-1.0	-40.18	333.80	6.36	-33.82
CCC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683700	0	36	-1.0	-43.01	305.57	5.25	-37.76
CCC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683700	1	36	-1.0	-43.00	305.51	5.22	-37.78
CC1=CSC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683701	0	33	-1.0	-43.20	296.57	5.18	-38.02
CC1=CSC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683701	1	33	-1.0	-43.24	296.51	5.15	-38.09
CC1=CC(C)=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004683702	0	36	-1.0	-50.32	312.64	5.07	-45.25
CC1=CC(C)=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004683702	1	36	-1.0	-50.32	312.58	5.05	-45.27
O=C(CCN1C=CC=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683703	0	37	-1.0	-40.65	320.42	6.10	-34.55
O=C(CCN1C=CC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683703	1	37	-1.0	-40.63	320.37	6.08	-34.55
CC1=CN=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683704	0	35	-1.0	-41.44	305.05	4.42	-37.02
CC1=CN=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683704	1	35	-1.0	-41.48	304.99	4.39	-37.09
O=C(CCC(F)(F)F)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683705	0	32	-1.0	-40.01	292.85	4.40	-35.61
O=C(CCC(F)(F)F)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683705	1	32	-1.0	-39.96	292.79	4.38	-35.58
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)OC=N1	REAL250004683706	0	32	-1.0	-41.49	285.29	0.90	-40.59
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)OC=N1	REAL250004683706	1	32	-1.0	-41.47	285.24	0.88	-40.59
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1C2CCCC21	REAL250004683707	0	37	-1.0	-51.53	301.69	6.00	-45.53
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1C2CCCC21	REAL250004683707	1	37	-1.0	-51.57	301.63	5.98	-45.59
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC1	REAL250004683708	0	36	-1.0	-39.95	302.96	5.39	-34.56
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC1	REAL250004683708	1	36	-1.0	-39.97	302.90	5.37	-34.60
N#CC1=CNC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683709	0	32	-1.0	-58.19	296.82	3.82	-54.37
N#CC1=CNC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683709	1	32	-1.0	-58.14	296.77	3.79	-54.35
O=C(CCC1=COC=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683710	0	36	-1.0	-42.02	315.37	5.00	-37.02
O=C(CCC1=COC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683710	1	36	-1.0	-42.02	315.31	4.97	-37.05
CC1=CC=CN=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683711	0	35	-1.0	-44.29	301.43	4.53	-39.76
CC1=CC=CN=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683711	1	35	-1.0	-44.30	301.37	4.50	-39.80
CC=C(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683712	0	33	-1.0	-52.18	281.46	4.54	-47.64
CC=C(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683712	1	33	-1.0	-52.17	281.40	4.51	-47.66
CC(C)=C(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683713	0	36	-1.0	-51.14	296.94	5.24	-45.90
CC(C)=C(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683713	1	36	-1.0	-51.14	296.88	5.21	-45.93
CCC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCC1	REAL250004683714	0	39	-1.0	-43.14	317.22	5.52	-37.62
CCC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCC1	REAL250004683714	1	39	-1.0	-43.10	317.16	5.50	-37.60
CC1(C)C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1(C)C	REAL250004683715	0	42	-1.0	-39.69	333.57	6.21	-33.48
CC1(C)C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1(C)C	REAL250004683715	1	42	-1.0	-39.70	333.51	6.19	-33.51
O=C(CCC1=NN=CN1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683716	0	35	-1.0	-54.11	308.62	4.45	-49.66
O=C(CCC1=NN=CN1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683716	1	35	-1.0	-54.13	308.57	4.42	-49.71
CSC=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683717	0	31	-1.0	-49.98	288.82	4.19	-45.79
CSC=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683717	1	31	-1.0	-49.93	288.76	4.17	-45.76
O=C(CN1C=CN=N1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683718	0	32	-1.0	-58.19	287.32	2.37	-55.82
O=C(CN1C=CN=N1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683718	1	32	-1.0	-58.19	287.26	2.35	-55.84
O=CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004683719	0	33	-1.0	-53.75	300.33	2.97	-50.78
O=CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004683719	1	33	-1.0	-53.77	300.27	2.94	-50.83
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=CN1	REAL250004683720	0	34	-1.0	-53.35	294.08	4.00	-49.35
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=CN1	REAL250004683720	1	34	-1.0	-53.30	294.02	3.98	-49.32
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCC1	REAL250004683721	0	36	-1.0	-40.27	297.34	5.06	-35.21
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCC1	REAL250004683721	1	36	-1.0	-40.27	297.29	5.03	-35.24
C=CCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683722	0	36	-1.0	-40.89	309.03	5.36	-35.53
C=CCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683722	1	36	-1.0	-40.87	308.97	5.34	-35.53
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC12CCCC2	REAL250004683723	0	40	-1.0	-42.66	325.96	6.55	-36.11
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC12CCCC2	REAL250004683723	1	40	-1.0	-42.62	325.90	6.53	-36.09
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC(F)(F)C1	REAL250004683724	0	33	-1.0	-40.26	293.20	4.71	-35.55
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC(F)(F)C1	REAL250004683724	1	33	-1.0	-40.19	293.15	4.68	-35.51
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC(=O)NC=C1	REAL250004683725	0	33	-1.0	-49.12	293.60	2.49	-46.63
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC(=O)NC=C1	REAL250004683725	1	33	-1.0	-49.10	293.54	2.46	-46.64
CCCC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683726	0	39	-1.0	-42.41	327.50	6.04	-36.37
CCCC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683726	1	39	-1.0	-42.39	327.44	6.02	-36.37
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CCCC1	REAL250004683727	0	34	-1.0	-51.78	289.71	5.14	-46.64
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CCCC1	REAL250004683727	1	34	-1.0	-51.74	289.66	5.11	-46.63
CC1=NNC(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683728	0	36	-1.0	-45.19	315.07	3.14	-42.05
CC1=NNC(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683728	1	36	-1.0	-45.14	315.01	3.12	-42.02
CN1C=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683729	0	34	-1.0	-44.10	298.65	5.16	-38.94
CN1C=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683729	1	34	-1.0	-44.12	298.60	5.14	-38.98
O=C(C=C1CCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683730	0	34	-1.0	-52.23	292.37	5.25	-46.98
O=C(C=C1CCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683730	1	34	-1.0	-52.24	292.31	5.22	-47.02
COCC(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683731	0	39	-1.0	-44.62	324.12	3.74	-40.88
COCC(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683731	1	39	-1.0	-44.57	324.06	3.71	-40.86
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCCO1	REAL250004683732	0	37	-1.0	-40.76	307.20	3.48	-37.28
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCCO1	REAL250004683732	1	37	-1.0	-40.73	307.14	3.46	-37.27
CCC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)COC1	REAL250004683733	0	37	-1.0	-42.69	306.06	3.26	-39.43
CCC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)COC1	REAL250004683733	1	37	-1.0	-42.67	306.00	3.24	-39.43
O=C(CC1=CC=CN=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683734	0	35	-1.0	-43.99	308.07	4.45	-39.54
O=C(CC1=CC=CN=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683734	1	35	-1.0	-43.94	308.01	4.43	-39.51
CCC1(C)CC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683735	0	39	-1.0	-40.01	317.42	5.89	-34.12
CCC1(C)CC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683735	1	39	-1.0	-39.94	317.36	5.87	-34.07
CCCC(C)(O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683736	0	39	-1.0	-40.62	321.85	2.15	-38.47
CCCC(C)(O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683736	1	39	-1.0	-40.62	321.79	2.12	-38.50
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC12CCC2	REAL250004683737	0	37	-1.0	-40.45	311.05	5.96	-34.49
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC12CCC2	REAL250004683737	1	37	-1.0	-40.43	310.99	5.93	-34.50
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CN=CC(F)=C1	REAL250004683738	0	32	-1.0	-39.82	290.02	3.84	-35.98
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CN=CC(F)=C1	REAL250004683738	1	32	-1.0	-39.81	289.97	3.82	-35.99
CCCC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCC1	REAL250004683739	0	42	-1.0	-42.85	338.65	6.32	-36.53
CCCC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCC1	REAL250004683739	1	42	-1.0	-42.82	338.59	6.30	-36.52
CCC(=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)CC	REAL250004683740	0	39	-1.0	-41.85	322.63	6.06	-35.79
CCC(=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)CC	REAL250004683740	1	39	-1.0	-41.85	322.57	6.03	-35.82
CC1CC(C#N)(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004683741	0	37	-1.0	-41.03	319.93	5.32	-35.71
CC1CC(C#N)(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004683741	1	37	-1.0	-41.00	319.87	5.30	-35.70
CC1CCC(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004683742	0	42	-1.0	-52.07	336.97	6.49	-45.58
CC1CCC(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004683742	1	42	-1.0	-52.06	336.91	6.46	-45.60
CCC(CC)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683743	0	41	-1.0	-40.25	327.74	5.85	-34.40
CCC(CC)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683743	1	41	-1.0	-40.25	327.68	5.83	-34.42
CC=C(C=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)CC	REAL250004683744	0	40	-1.0	-51.59	337.15	6.46	-45.13
CC=C(C=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)CC	REAL250004683744	1	40	-1.0	-51.57	337.10	6.44	-45.13
CC1CCC(=CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004683745	0	40	-1.0	-51.69	329.46	6.49	-45.20
CC1CCC(=CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004683745	1	40	-1.0	-51.68	329.41	6.46	-45.22
CC(C)C1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683746	0	39	-1.0	-42.61	320.39	6.21	-36.40
CC(C)C1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683746	1	39	-1.0	-42.62	320.33	6.19	-36.43
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCSC1	REAL250004683747	0	34	-1.0	-39.97	295.64	4.85	-35.12
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCSC1	REAL250004683747	1	34	-1.0	-39.95	295.59	4.83	-35.12
CC1CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004683748	0	36	-1.0	-40.02	299.69	5.13	-34.89
CC1CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004683748	1	36	-1.0	-40.01	299.63	5.11	-34.90
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)=C1CCCC1	REAL250004683749	0	40	-1.0	-52.62	324.37	6.56	-46.06
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)=C1CCCC1	REAL250004683749	1	40	-1.0	-52.60	324.31	6.54	-46.06
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(O)CCCC1	REAL250004683750	0	37	-1.0	-40.70	304.61	2.09	-38.61
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(O)CCCC1	REAL250004683750	1	37	-1.0	-40.65	304.55	2.07	-38.58
COCC(C)(O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683751	0	37	-1.0	-39.66	315.73	0.05	-39.61
COCC(C)(O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683751	1	37	-1.0	-39.62	315.67	0.03	-39.59
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683752	0	33	-1.0	-40.44	281.64	4.64	-35.80
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683752	1	33	-1.0	-40.41	281.58	4.61	-35.80
CN1C=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683753	0	33	-1.0	-46.27	293.95	4.80	-41.47
CN1C=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683753	1	33	-1.0	-46.23	293.90	4.78	-41.45
CC1=C(C)OC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683754	0	36	-1.0	-51.13	314.37	5.00	-46.13
CC1=C(C)OC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683754	1	36	-1.0	-51.11	314.31	4.97	-46.14
C=CCC(CC=C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683755	0	40	-1.0	-39.84	334.94	6.64	-33.20
C=CCC(CC=C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683755	1	40	-1.0	-39.85	334.88	6.62	-33.23
CC1=CC(C)=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004683756	0	37	-1.0	-53.40	315.60	4.59	-48.81
CC1=CC(C)=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004683756	1	37	-1.0	-53.39	315.55	4.57	-48.82
CCC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCCC1	REAL250004683757	0	42	-1.0	-43.42	332.70	6.22	-37.20
CCC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCCC1	REAL250004683757	1	42	-1.0	-43.38	332.64	6.19	-37.19
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(C1CC1)C1CC1	REAL250004683758	0	40	-1.0	-51.83	332.26	7.00	-44.83
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(C1CC1)C1CC1	REAL250004683758	1	40	-1.0	-51.82	332.21	6.97	-44.85
CC(C)(C)C(O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683759	0	39	-1.0	-42.41	314.08	3.41	-39.00
CC(C)(C)C(O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683759	1	39	-1.0	-42.40	314.02	3.38	-39.02
CC1(C)C[C@@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683760	0	36	-1.0	-40.00	300.35	5.25	-34.75
CC1(C)C[C@@H]1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683760	1	36	-1.0	-40.01	300.30	5.22	-34.79
CNC(=O)NCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683761	0	35	-1.0	-43.50	306.75	-0.41	-43.91
CNC(=O)NCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683761	1	35	-1.0	-43.50	306.69	-0.43	-43.93
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCO1	REAL250004683762	0	31	-1.0	-43.74	272.11	2.72	-41.02
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCO1	REAL250004683762	1	31	-1.0	-43.70	272.05	2.69	-41.01
CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=C1	REAL250004683763	0	35	-1.0	-51.22	307.27	4.48	-46.74
CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=C1	REAL250004683763	1	35	-1.0	-51.29	307.21	4.46	-46.83
CC1=CC=C(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004683764	0	36	-1.0	-44.46	315.90	5.20	-39.26
CC1=CC=C(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004683764	1	36	-1.0	-44.42	315.84	5.17	-39.25
CCC(C)C(O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683765	0	39	-1.0	-42.47	316.78	3.47	-39.00
CCC(C)C(O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683765	1	39	-1.0	-42.50	316.72	3.45	-39.05
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC(=O)C1	REAL250004683766	0	32	-1.0	-47.61	282.66	3.63	-43.98
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC(=O)C1	REAL250004683766	1	32	-1.0	-47.61	282.61	3.60	-44.01
CC(C)(F)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683767	0	32	-1.0	-39.15	279.94	3.90	-35.25
CC(C)(F)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683767	1	32	-1.0	-39.14	279.88	3.88	-35.26
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CN=CO1	REAL250004683768	0	29	-1.0	-51.02	267.62	0.27	-50.75
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CN=CO1	REAL250004683768	1	29	-1.0	-51.01	267.56	0.25	-50.76
CC1=NN=CC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683769	0	34	-1.0	-44.11	294.78	3.38	-40.73
CC1=NN=CC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683769	1	34	-1.0	-44.10	294.73	3.36	-40.74
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCCO1	REAL250004683770	0	38	-1.0	-40.37	311.02	4.68	-35.69
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCCO1	REAL250004683770	1	38	-1.0	-40.34	310.96	4.66	-35.68
COCC(C)(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683771	0	39	-1.0	-39.23	323.30	3.68	-35.55
COCC(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683771	1	39	-1.0	-39.24	323.24	3.66	-35.58
O=C(CN1CCCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683772	0	38	-1.0	-40.56	309.15	2.47	-38.09
O=C(CN1CCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683772	1	38	-1.0	-40.62	309.21	2.49	-38.13
CSC(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683773	0	36	-1.0	-42.22	313.78	5.05	-37.17
CSC(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683773	1	36	-1.0	-42.26	313.72	5.03	-37.23
CCC(SC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683774	0	36	-1.0	-41.72	315.32	5.02	-36.70
CCC(SC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683774	1	36	-1.0	-41.72	315.27	5.00	-36.72
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)N1C=CC=C1	REAL250004683775	0	37	-1.0	-45.36	316.48	5.99	-39.37
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)N1C=CC=C1	REAL250004683775	1	37	-1.0	-45.36	316.43	5.97	-39.39
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=NNC=N1	REAL250004683776	0	29	-1.0	-58.29	266.22	2.70	-55.59
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=NNC=N1	REAL250004683776	1	29	-1.0	-58.29	266.16	2.67	-55.62
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCCO1	REAL250004683777	0	37	-1.0	-42.54	306.82	4.55	-37.99
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCCO1	REAL250004683777	1	37	-1.0	-42.57	306.76	4.53	-38.04
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCC1	REAL250004683778	0	37	-1.0	-50.78	305.78	5.83	-44.95
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCC1	REAL250004683778	1	37	-1.0	-50.76	305.72	5.80	-44.96
CC1=NNC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1=O	REAL250004683779	0	34	-1.0	-42.27	303.96	1.01	-41.26
CC1=NNC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1=O	REAL250004683779	1	34	-1.0	-42.28	303.90	0.99	-41.29
CCC(C)OCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683780	0	39	-1.0	-42.99	328.83	5.03	-37.96
CCC(C)OCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683780	1	39	-1.0	-43.02	328.78	5.01	-38.01
CC(C)C(O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683781	0	39	-1.0	-43.12	319.83	3.06	-40.06
CC(C)C(O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683781	1	39	-1.0	-43.08	319.77	3.04	-40.04
CCC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)N(C)C	REAL250004683782	1	40	-1.0	-39.03	318.52	2.76	-36.27
CCC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)N(C)C	REAL250004683782	1	40	-1.0	-39.07	318.58	2.79	-36.28
CC1=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=NC=N1	REAL250004683783	0	34	-1.0	-48.02	302.54	4.26	-43.76
CC1=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=NC=N1	REAL250004683783	1	34	-1.0	-48.05	302.48	4.24	-43.81
O=C(CC1=CC=CO1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683784	0	33	-1.0	-43.95	293.98	4.37	-39.58
O=C(CC1=CC=CO1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683784	1	33	-1.0	-43.96	293.93	4.35	-39.61
CCCC(O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683785	0	39	-1.0	-43.60	326.89	3.11	-40.49
CCCC(O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683785	1	39	-1.0	-43.57	326.83	3.08	-40.49
CC1(C)CC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683786	0	36	-1.0	-42.26	300.07	5.26	-37.00
CC1(C)CC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683786	1	36	-1.0	-42.23	300.01	5.23	-37.00
N#CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004683787	0	32	-1.0	-49.88	297.02	3.65	-46.23
N#CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004683787	1	32	-1.0	-49.84	296.96	3.63	-46.21
CCOC=C(C#N)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683788	0	35	-1.0	-45.23	318.86	3.96	-41.27
CCOC=C(C#N)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683788	1	35	-1.0	-45.25	318.81	3.94	-41.31
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C12CCC(CC1)C2	REAL250004683789	0	40	-1.0	-40.10	321.74	6.05	-34.05
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C12CCC(CC1)C2	REAL250004683789	1	40	-1.0	-40.10	321.68	6.03	-34.07
CCC1=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=CO1	REAL250004683790	0	35	-1.0	-49.03	311.10	1.67	-47.36
CCC1=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=CO1	REAL250004683790	1	35	-1.0	-49.01	311.04	1.65	-47.36
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=C(F)C=N1	REAL250004683791	0	32	-1.0	-47.74	292.23	3.93	-43.81
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=C(F)C=N1	REAL250004683791	1	32	-1.0	-47.67	292.17	3.90	-43.77
CCC(C)=C(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683792	0	39	-1.0	-50.79	317.93	5.97	-44.82
CCC(C)=C(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683792	1	39	-1.0	-50.76	317.87	5.95	-44.81
O=C(CCCCO)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683793	0	36	-1.0	-42.07	307.64	1.47	-40.60
O=C(CCCCO)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683793	1	36	-1.0	-42.05	307.58	1.44	-40.61
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)COC1	REAL250004683794	0	34	-1.0	-39.90	289.10	2.37	-37.53
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)COC1	REAL250004683794	1	34	-1.0	-39.87	289.05	2.34	-37.53
C#CCNC(=O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683795	0	35	-1.0	-50.17	316.56	3.53	-46.64
C#CCNC(=O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683795	1	35	-1.0	-50.19	316.51	3.50	-46.69
CC1CCCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683796	0	39	-1.0	-42.90	316.76	5.75	-37.15
CC1CCCC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683796	1	39	-1.0	-42.85	316.70	5.73	-37.12
CC1OCCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683797	0	37	-1.0	-41.87	307.83	3.30	-38.57
CC1OCCC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683797	1	37	-1.0	-41.84	307.78	3.28	-38.56
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CC(C)(C)OCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683799	1	39	-1.0	-42.80	322.04	4.60	-38.20
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C#CCCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683801	0	37	-1.0	-41.64	323.49	6.10	-35.54
C#CCCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683801	1	37	-1.0	-41.64	323.44	6.08	-35.56
COCC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683802	0	37	-1.0	-41.63	314.15	4.19	-37.44
COCC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683802	1	37	-1.0	-41.62	314.09	4.17	-37.45
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CCC(C)(CC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683814	1	41	-1.0	-47.77	321.82	5.42	-42.35
CC#CCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683815	0	37	-1.0	-43.83	323.82	6.28	-37.55
CC#CCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683815	1	37	-1.0	-43.81	323.77	6.25	-37.56
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C#CCC(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683816	1	37	-1.0	-39.72	315.10	5.53	-34.19
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCOC1	REAL250004683817	0	37	-1.0	-39.76	305.26	3.07	-36.69
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCOC1	REAL250004683817	1	37	-1.0	-39.77	305.20	3.05	-36.72
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COC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCC1	REAL250004683819	0	37	-1.0	-40.55	308.47	3.29	-37.26
COC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCC1	REAL250004683819	1	37	-1.0	-40.55	308.41	3.26	-37.29
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CC1(C)CCC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004683823	0	42	-1.0	-42.62	337.17	6.29	-36.33
CC1(C)CCC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004683823	1	42	-1.0	-42.60	337.12	6.27	-36.33
COC(C)CCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683824	0	39	-1.0	-41.19	327.93	3.86	-37.33
COC(C)CCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683824	1	39	-1.0	-41.17	327.87	3.84	-37.33
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CC1CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CO1	REAL250004683847	1	37	-1.0	-40.24	308.07	3.31	-36.93
CC(C)C(F)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683848	0	35	-1.0	-40.61	299.47	4.56	-36.05
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CC(C)C(C)(O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683853	0	39	-1.0	-39.33	315.13	2.12	-37.21
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COC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(C)C	REAL250004683854	1	39	-1.0	-45.54	321.04	4.49	-41.05
CC1(C)CCCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683855	0	42	-1.0	-42.09	331.39	6.31	-35.78
CC1(C)CCCC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683855	1	42	-1.0	-42.09	331.34	6.28	-35.81
CC(C)(O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683856	0	33	-1.0	-39.68	283.61	0.68	-39.00
CC(C)(O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683856	1	33	-1.0	-39.67	283.55	0.65	-39.02
CN1C=NC=C1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683857	0	36	-1.0	-46.80	312.95	5.30	-41.50
CN1C=NC=C1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683857	1	36	-1.0	-46.77	313.01	5.32	-41.45
CC(C)(O)CCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683858	0	39	-1.0	-40.74	323.11	2.05	-38.69
CC(C)(O)CCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683858	1	39	-1.0	-40.73	323.05	2.02	-38.71
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(F)CCCC1	REAL250004683859	0	36	-1.0	-39.28	302.42	5.13	-34.15
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(F)CCCC1	REAL250004683859	1	36	-1.0	-39.29	302.36	5.11	-34.18
C[C@H]1C[C@@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683860	0	33	-1.0	-40.48	285.13	4.70	-35.78
C[C@H]1C[C@@H]1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683860	1	33	-1.0	-40.50	285.07	4.67	-35.83
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=NC=N1	REAL250004683861	0	31	-1.0	-48.20	280.86	3.65	-44.55
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=NC=N1	REAL250004683861	1	31	-1.0	-48.22	280.81	3.62	-44.60
O=C(CC1C=CCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683862	0	40	-1.0	-47.71	325.10	6.41	-41.30
O=C(CC1C=CCCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683862	1	40	-1.0	-47.66	325.04	6.38	-41.28
CC1CCCC1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683863	0	42	-1.0	-40.37	337.30	6.47	-33.90
CC1CCCC1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683863	1	42	-1.0	-40.32	337.25	6.44	-33.88
CC1=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=CO1	REAL250004683864	0	32	-1.0	-49.54	289.61	0.90	-48.64
CC1=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=CO1	REAL250004683864	1	32	-1.0	-49.52	289.56	0.88	-48.64
C[C@H](NC(N)=O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683865	0	35	-1.0	-42.97	304.16	-1.01	-43.98
C[C@H](NC(N)=O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683865	1	35	-1.0	-42.95	304.10	-1.03	-43.98
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCC(F)C1	REAL250004683866	0	36	-1.0	-39.85	302.77	5.21	-34.64
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCC(F)C1	REAL250004683866	1	36	-1.0	-39.76	302.71	5.19	-34.57
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(F)CCC1	REAL250004683867	0	33	-1.0	-39.25	286.37	4.57	-34.68
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(F)CCC1	REAL250004683867	1	33	-1.0	-39.25	286.32	4.54	-34.71
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=C(F)C=N1	REAL250004683868	0	32	-1.0	-47.74	292.23	3.93	-43.81
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=C(F)C=N1	REAL250004683868	1	32	-1.0	-47.67	292.17	3.90	-43.77
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@H]1C[C@@H]1C(F)F	REAL250004683869	0	33	-1.0	-42.23	296.08	4.93	-37.30
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@H]1C[C@@H]1C(F)F	REAL250004683869	1	33	-1.0	-42.21	296.02	4.90	-37.31
CCCCC(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683870	0	41	-1.0	-40.10	333.68	6.09	-34.01
CCCCC(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683870	1	41	-1.0	-40.13	333.62	6.06	-34.07
CC(CC(N)=O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683871	0	36	-1.0	-42.51	306.02	0.67	-41.84
CC(CC(N)=O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683871	1	36	-1.0	-42.55	305.97	0.65	-41.90
CN1N=NC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683872	0	32	-1.0	-43.60	281.94	2.10	-41.50
CN1N=NC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683872	1	32	-1.0	-43.60	281.88	2.07	-41.53
COC(C)(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683873	0	39	-1.0	-42.55	315.73	4.41	-38.14
COC(C)(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683873	1	39	-1.0	-42.50	315.67	4.39	-38.11
C=C(CO)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683874	0	31	-1.0	-52.47	273.66	0.59	-51.88
C=C(CO)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683874	1	31	-1.0	-52.45	273.61	0.57	-51.88
CC1=C(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)NC=N1	REAL250004683875	0	36	-1.0	-54.25	313.57	4.27	-49.98
CC1=C(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)NC=N1	REAL250004683875	1	36	-1.0	-54.24	313.62	4.30	-49.94
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=NC=CS1	REAL250004683876	0	29	-1.0	-48.98	276.73	2.67	-46.31
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=NC=CS1	REAL250004683876	1	29	-1.0	-48.94	276.67	2.64	-46.30
CC(C)(C#N)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683877	0	36	-1.0	-40.42	305.70	4.75	-35.67
CC(C)(C#N)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683877	1	36	-1.0	-40.45	305.64	4.72	-35.73
CCC(C)(OC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683878	0	39	-1.0	-40.56	315.79	3.67	-36.89
CCC(C)(OC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683878	1	39	-1.0	-40.53	315.73	3.64	-36.89
CCN1C=CN=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683879	0	36	-1.0	-49.52	311.45	4.91	-44.61
CCN1C=CN=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683879	1	36	-1.0	-49.55	311.40	4.88	-44.67
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)NC=C1	REAL250004683880	0	34	-1.0	-54.32	293.70	4.04	-50.28
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)NC=C1	REAL250004683880	1	34	-1.0	-54.34	293.64	4.01	-50.33
CCC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=CO1	REAL250004683881	0	36	-1.0	-41.18	311.50	5.13	-36.05
CCC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=CO1	REAL250004683881	1	36	-1.0	-41.14	311.44	5.11	-36.03
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CC=CN=C1F	REAL250004683882	0	32	-1.0	-61.79	288.17	3.76	-58.03
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CC=CN=C1F	REAL250004683882	1	32	-1.0	-61.78	288.12	3.74	-58.04
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CN=CC(O)=C1	REAL250004683883	0	33	-1.0	-42.18	294.64	0.92	-41.26
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CN=CC(O)=C1	REAL250004683883	1	33	-1.0	-42.12	294.58	0.90	-41.22
CC1=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=CC=N1	REAL250004683884	0	35	-1.0	-40.87	305.41	4.40	-36.47
CC1=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=CC=N1	REAL250004683884	1	35	-1.0	-40.84	305.35	4.38	-36.46
O=C(CCC1=NC=CN1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683885	0	36	-1.0	-51.90	313.96	3.70	-48.20
O=C(CCC1=NC=CN1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683885	1	36	-1.0	-51.95	314.02	3.72	-48.23
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CN=CS1	REAL250004683886	0	29	-1.0	-52.26	275.77	2.71	-49.55
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CN=CS1	REAL250004683886	1	29	-1.0	-52.27	275.71	2.69	-49.58
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=CN1C	REAL250004683887	0	37	-1.0	-53.95	314.68	5.65	-48.30
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=CN1C	REAL250004683887	1	37	-1.0	-53.92	314.62	5.63	-48.29
C=CC(C)(O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683888	0	37	-1.0	-40.09	308.31	3.17	-36.92
C=CC(C)(O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683888	1	37	-1.0	-40.09	308.25	3.15	-36.94
CC(C)(C(N)=O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683889	0	36	-1.0	-50.17	303.29	1.95	-48.22
CC(C)(C(N)=O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683889	1	36	-1.0	-50.21	303.23	1.93	-48.28
CC1=CC=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004683890	0	34	-1.0	-57.65	303.11	3.66	-53.99
CC1=CC=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004683890	1	34	-1.0	-57.63	303.06	3.63	-54.00
CC(C)(O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683891	0	36	-1.0	-40.11	297.67	2.57	-37.54
CC(C)(O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683891	1	36	-1.0	-40.10	297.61	2.55	-37.55
O=C(CCC(F)F)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683892	0	32	-1.0	-42.55	287.38	4.29	-38.26
O=C(CCC(F)F)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683892	1	32	-1.0	-42.55	287.32	4.27	-38.28
CC=C(CC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683893	0	36	-1.0	-51.68	302.55	5.26	-46.42
CC=C(CC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683893	1	36	-1.0	-51.68	302.50	5.23	-46.45
CN1C=NC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683894	0	33	-1.0	-51.72	287.06	4.86	-46.86
CN1C=NC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683894	1	33	-1.0	-51.70	287.01	4.83	-46.87
COC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC1	REAL250004683895	0	37	-1.0	-45.03	317.86	4.80	-40.23
COC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC1	REAL250004683895	1	37	-1.0	-45.00	317.80	4.78	-40.22
CC(C)(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(F)F	REAL250004683896	0	35	-1.0	-40.00	301.32	4.65	-35.35
CC(C)(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(F)F	REAL250004683896	1	35	-1.0	-40.01	301.26	4.62	-35.39
O=C(C[C@H]1CCOC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683897	0	37	-1.0	-48.83	307.44	3.31	-45.52
O=C(C[C@H]1CCOC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683897	1	37	-1.0	-48.82	307.39	3.29	-45.53
CSC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683898	0	34	-1.0	-40.40	306.69	5.12	-35.28
CSC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683898	1	34	-1.0	-40.36	306.64	5.10	-35.26
CC(C)[C@H](O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683899	0	36	-1.0	-40.18	299.96	2.55	-37.63
CC(C)[C@H](O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683899	1	36	-1.0	-40.20	299.91	2.52	-37.68
CCC(C)CCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683900	0	41	-1.0	-40.34	332.01	5.96	-34.38
CCC(C)CCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683900	1	41	-1.0	-40.35	331.96	5.94	-34.41
CC1=NOC(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683901	0	35	-1.0	-45.94	310.16	4.42	-41.52
CC1=NOC(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004683901	1	35	-1.0	-45.93	310.11	4.40	-41.53
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(O)C1CC1	REAL250004683902	0	34	-1.0	-40.11	292.03	2.82	-37.29
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(O)C1CC1	REAL250004683902	1	34	-1.0	-40.09	291.97	2.80	-37.29
CC(C)[C@@H](O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683903	0	36	-1.0	-42.17	300.41	2.60	-39.57
CC(C)[C@@H](O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683903	1	36	-1.0	-42.19	300.35	2.57	-39.62
CC(O)(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC1	REAL250004683904	0	37	-1.0	-40.78	309.16	2.40	-38.38
CC(O)(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC1	REAL250004683904	1	37	-1.0	-40.78	309.10	2.37	-38.41
CC1(C)CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004683905	0	39	-1.0	-47.76	313.68	5.52	-42.24
CC1(C)CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004683905	1	39	-1.0	-47.75	313.62	5.49	-42.26
CC1=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=CS1	REAL250004683906	0	33	-1.0	-53.49	301.81	5.29	-48.20
CC1=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=CS1	REAL250004683906	1	33	-1.0	-53.44	301.76	5.26	-48.18
CC1=COC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1C	REAL250004683907	0	36	-1.0	-50.65	312.10	4.92	-45.73
CC1=COC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1C	REAL250004683907	1	36	-1.0	-50.63	312.04	4.90	-45.73
CCC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=CN1	REAL250004683908	0	37	-1.0	-53.48	315.45	4.73	-48.75
CCC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=CN1	REAL250004683908	1	37	-1.0	-53.47	315.39	4.70	-48.77
CCC(C)(C#N)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683909	0	36	-1.0	-41.09	307.96	4.52	-36.57
CCC(C)(C#N)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683909	1	36	-1.0	-41.08	307.90	4.49	-36.59
O=C(COC(F)F)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683910	0	30	-1.0	-42.62	277.54	2.89	-39.73
O=C(COC(F)F)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683910	1	30	-1.0	-42.61	277.48	2.87	-39.74
CN1N=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004683911	0	32	-1.0	-50.06	289.19	1.70	-48.36
CN1N=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004683911	1	32	-1.0	-50.05	289.13	1.68	-48.37
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CC1=COC(C)=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683913	0	36	-1.0	-52.55	317.12	4.96	-47.59
CC1=COC(C)=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683913	1	36	-1.0	-52.56	317.06	4.93	-47.63
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CON=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683914	1	30	-1.0	-53.36	275.61	1.81	-51.55
CC1=NC=CN1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683915	0	36	-1.0	-46.62	314.73	5.10	-41.52
CC1=NC=CN1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683915	1	36	-1.0	-46.65	314.79	5.12	-41.53
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CN(C)C1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683917	0	38	-1.0	-41.30	315.11	2.86	-38.44
CN(C)C1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683917	1	38	-1.0	-41.30	315.17	2.88	-38.42
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CC(C)C#CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683920	0	34	-1.0	-51.42	302.60	5.30	-46.12
CC(C)C#CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683920	1	34	-1.0	-51.42	302.55	5.27	-46.15
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CC1=CNN=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683922	1	33	-1.0	-46.12	289.54	2.70	-43.42
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC=CCC1	REAL250004683923	0	40	-1.0	-40.50	321.99	6.09	-34.41
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC=CCC1	REAL250004683923	1	40	-1.0	-40.50	321.93	6.07	-34.43
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=CS1	REAL250004683924	0	33	-1.0	-40.46	296.56	5.27	-35.19
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=CS1	REAL250004683924	1	33	-1.0	-40.44	296.51	5.25	-35.19
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CC[C@@H]1C[C@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683927	0	36	-1.0	-43.08	306.52	5.46	-37.62
CC[C@@H]1C[C@H]1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683927	1	36	-1.0	-43.05	306.46	5.44	-37.61
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CC(C)(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCC1	REAL250004683929	0	42	-1.0	-47.80	330.27	6.17	-41.63
CC(C)(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCC1	REAL250004683929	1	42	-1.0	-47.80	330.21	6.14	-41.66
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CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)=C1CCC1	REAL250004683931	0	37	-1.0	-41.10	309.68	6.02	-35.08
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)=C1CCC1	REAL250004683931	1	37	-1.0	-41.10	309.63	5.99	-35.11
CCC(=O)C1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683932	0	38	-1.0	-40.99	330.16	5.21	-35.78
CCC(=O)C1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683932	1	38	-1.0	-41.02	330.10	5.19	-35.83
CC(C)C[C@@H]1C[C@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683933	0	42	-1.0	-40.36	345.46	6.76	-33.60
CC(C)C[C@@H]1C[C@H]1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683933	1	42	-1.0	-40.36	345.40	6.73	-33.63
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CC(C)CCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683935	0	41	-1.0	-40.51	335.28	6.09	-34.42
CC(C)CCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683935	1	41	-1.0	-40.50	335.22	6.06	-34.44
CC1=CN=CC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683936	0	35	-1.0	-42.64	299.80	4.48	-38.16
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COCC#CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683937	0	32	-1.0	-52.03	293.98	2.95	-49.08
COCC#CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683937	1	32	-1.0	-52.03	293.92	2.93	-49.10
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CCC1CCCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683939	0	42	-1.0	-43.01	336.86	6.46	-36.55
CCC1CCCC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683939	1	42	-1.0	-42.99	336.80	6.43	-36.56
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CCC(C)=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683941	0	36	-1.0	-50.19	304.27	5.34	-44.85
CCC(C)=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683941	1	36	-1.0	-50.20	304.22	5.31	-44.89
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CC1CCCC1(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683943	0	42	-1.0	-47.71	327.72	6.60	-41.11
CC1CCCC1(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683943	1	42	-1.0	-47.72	327.66	6.57	-41.15
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CC1=NOC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004683946	0	34	-1.0	-47.26	298.59	3.82	-43.44
CC1=NOC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004683946	1	34	-1.0	-47.27	298.53	3.79	-43.48
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C=CC(C)(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683948	0	36	-1.0	-40.21	300.47	4.87	-35.34
C=CC(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683948	1	36	-1.0	-40.23	300.41	4.84	-35.39
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O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@H]1C[C@@H]1C1CC1	REAL250004683950	1	37	-1.0	-40.49	317.38	6.24	-34.25
CC1=NN(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=C1	REAL250004683951	0	36	-1.0	-48.48	315.36	4.25	-44.23
CC1=NN(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=C1	REAL250004683951	1	36	-1.0	-48.42	315.30	4.23	-44.19
CCN1N=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004683952	0	35	-1.0	-49.73	311.00	2.54	-47.19
CCN1N=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004683952	1	35	-1.0	-49.74	310.94	2.52	-47.22
CCC1CC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683953	0	36	-1.0	-40.21	301.06	5.47	-34.74
CCC1CC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683953	1	36	-1.0	-40.22	301.00	5.45	-34.77
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CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(C)(F)F	REAL250004683957	0	35	-1.0	-45.10	300.58	4.69	-40.41
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(C)(F)F	REAL250004683957	1	35	-1.0	-45.08	300.52	4.66	-40.42
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CCN1N=NC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683958	1	35	-1.0	-51.28	300.52	3.15	-48.13
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N#CCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683959	1	33	-1.0	-48.43	295.51	4.51	-43.92
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CC(F)(F)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683961	1	29	-1.0	-38.87	264.83	3.44	-35.43
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CC1=CSC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004683965	0	33	-1.0	-51.62	302.39	5.23	-46.39
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CCCC(OC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683966	0	39	-1.0	-43.41	327.73	4.86	-38.55
CCCC(OC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683966	1	39	-1.0	-43.41	327.68	4.84	-38.57
CCC[C@@H]1C[C@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683967	0	39	-1.0	-40.28	327.77	6.25	-34.03
CCC[C@@H]1C[C@H]1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683967	1	39	-1.0	-40.30	327.71	6.22	-34.08
CC1=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C(C)O1	REAL250004683968	0	35	-1.0	-43.56	307.33	1.74	-41.82
CC1=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C(C)O1	REAL250004683968	1	35	-1.0	-43.57	307.27	1.71	-41.86
CCC(O)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683969	0	36	-1.0	-43.67	305.39	2.33	-41.34
CCC(O)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683969	1	36	-1.0	-43.65	305.33	2.31	-41.34
O=C(CCCC1CC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683970	0	39	-1.0	-51.98	327.83	6.37	-45.61
O=C(CCCC1CC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683970	1	39	-1.0	-51.99	327.77	6.34	-45.65
CC(C)(CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC1	REAL250004683971	0	42	-1.0	-39.37	330.11	6.39	-32.98
CC(C)(CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC1	REAL250004683971	1	42	-1.0	-39.33	330.06	6.36	-32.97
N#CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683972	0	31	-1.0	-42.14	283.10	4.27	-37.87
N#CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683972	1	31	-1.0	-42.15	283.05	4.24	-37.91
CN1N=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004683973	0	31	-1.0	-43.39	284.09	1.28	-42.11
CN1N=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004683973	1	31	-1.0	-43.40	284.04	1.25	-42.15
CC1CC1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683974	0	36	-1.0	-43.04	305.26	5.48	-37.56
CC1CC1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683974	1	36	-1.0	-43.02	305.20	5.45	-37.57
CN1C=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=N1	REAL250004683975	0	32	-1.0	-49.52	289.68	1.87	-47.65
CN1C=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=N1	REAL250004683975	1	32	-1.0	-49.56	289.63	1.85	-47.71
CC(C)(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC1	REAL250004683976	0	39	-1.0	-40.41	314.85	5.72	-34.69
CC(C)(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC1	REAL250004683976	1	39	-1.0	-40.42	314.79	5.69	-34.73
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(F)CCOC1	REAL250004683977	0	34	-1.0	-41.16	293.11	2.57	-38.59
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(F)CCOC1	REAL250004683977	1	34	-1.0	-41.12	293.05	2.54	-38.58
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(CCF)CC1	REAL250004683978	0	36	-1.0	-42.05	312.58	5.40	-36.65
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(CCF)CC1	REAL250004683978	1	36	-1.0	-42.10	312.53	5.38	-36.72
O=C(CN1C=CN=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683979	0	33	-1.0	-46.69	294.03	5.29	-41.40
O=C(CN1C=CN=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683979	1	33	-1.0	-46.66	294.08	5.31	-41.35
CC1=NN=C(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004683980	0	34	-1.0	-48.72	305.36	-0.84	-49.56
CC1=NN=C(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004683980	1	34	-1.0	-48.72	305.30	-0.87	-49.59
CC1(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCCC1	REAL250004683981	0	42	-1.0	-39.81	330.93	6.35	-33.46
CC1(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCCC1	REAL250004683981	1	42	-1.0	-39.77	330.87	6.32	-33.45
N#CCCCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683982	0	39	-1.0	-47.41	338.57	6.10	-41.31
N#CCCCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683982	1	39	-1.0	-47.38	338.51	6.08	-41.30
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC(=O)N1	REAL250004683983	0	31	-1.0	-49.21	277.91	-0.04	-49.25
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC(=O)N1	REAL250004683983	1	31	-1.0	-49.20	277.85	-0.06	-49.26
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)NC(=O)N1	REAL250004683984	0	34	-1.0	-46.97	298.02	0.90	-46.07
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)NC(=O)N1	REAL250004683984	1	34	-1.0	-46.95	297.96	0.87	-46.08
CC1=NN=C(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004683985	0	35	-1.0	-52.85	308.45	3.49	-49.36
CC1=NN=C(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004683985	1	35	-1.0	-52.84	308.39	3.47	-49.37
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCNC1=O	REAL250004683986	0	34	-1.0	-44.61	293.83	0.84	-43.77
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCNC1=O	REAL250004683986	1	34	-1.0	-44.57	293.78	0.82	-43.75
O=C(C=CC1=NC=CN1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683987	0	34	-1.0	-44.46	305.22	3.68	-40.78
O=C(C=CC1=NC=CN1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683987	1	34	-1.0	-44.47	305.28	3.70	-40.77
CC1CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004683988	0	40	-1.0	-51.33	325.36	6.38	-44.95
CC1CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004683988	1	40	-1.0	-51.38	325.30	6.36	-45.02
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004683989	0	38	-1.0	-43.66	311.61	3.71	-39.95
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004683989	1	38	-1.0	-43.66	311.55	3.68	-39.98
O=C(CC1CC(=O)N1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683990	0	34	-1.0	-46.58	298.57	0.57	-46.01
O=C(CC1CC(=O)N1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683990	1	34	-1.0	-46.57	298.52	0.55	-46.02
O=C(CCC1=CNN=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683991	0	36	-1.0	-43.50	314.48	3.51	-39.99
O=C(CCC1=CNN=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683991	1	36	-1.0	-43.51	314.42	3.49	-40.02
CC(C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCC1	REAL250004683992	0	39	-1.0	-40.05	319.34	5.91	-34.14
CC(C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCC1	REAL250004683992	1	39	-1.0	-40.06	319.28	5.88	-34.18
O=C(C#CC1CC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683993	0	32	-1.0	-51.91	292.28	5.47	-46.44
O=C(C#CC1CC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683993	1	32	-1.0	-51.90	292.22	5.44	-46.46
CC(C)(C)C#CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683994	0	37	-1.0	-51.51	322.73	5.83	-45.68
CC(C)(C)C#CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683994	1	37	-1.0	-51.52	322.67	5.81	-45.71
CC1=NON=C1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683995	0	34	-1.0	-48.35	305.46	2.76	-45.59
CC1=NON=C1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683995	1	34	-1.0	-48.37	305.40	2.74	-45.63
CC1=CN(C)N=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004683996	0	36	-1.0	-47.09	312.41	4.06	-43.03
CC1=CN(C)N=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004683996	1	36	-1.0	-47.05	312.35	4.03	-43.02
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(O)CCOC1	REAL250004683997	0	35	-1.0	-43.79	295.08	-0.48	-44.27
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(O)CCOC1	REAL250004683997	1	35	-1.0	-43.80	295.03	-0.51	-44.31
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(O)C1CCC1	REAL250004683998	0	37	-1.0	-46.93	309.49	3.16	-43.77
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(O)C1CCC1	REAL250004683998	1	37	-1.0	-46.93	309.44	3.13	-43.80
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N(C)N=C1	REAL250004683999	0	36	-1.0	-47.87	305.33	4.16	-43.71
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N(C)N=C1	REAL250004683999	1	36	-1.0	-47.87	305.28	4.14	-43.73
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004684000	0	32	-1.0	-41.85	292.70	4.38	-37.47
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004684000	1	32	-1.0	-41.85	292.64	4.36	-37.49
CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=N1	REAL250004684001	0	34	-1.0	-49.72	302.53	3.31	-46.41
CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=N1	REAL250004684001	1	34	-1.0	-49.71	302.47	3.29	-46.42
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCC2CC2C1	REAL250004684002	0	40	-1.0	-41.92	321.21	6.44	-35.48
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCC2CC2C1	REAL250004684002	1	40	-1.0	-41.94	321.15	6.42	-35.52
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC12CC2	REAL250004684003	0	34	-1.0	-42.95	295.92	5.50	-37.45
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC12CC2	REAL250004684003	1	34	-1.0	-42.94	295.86	5.48	-37.46
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1(F)F	REAL250004684004	0	33	-1.0	-42.17	292.54	4.83	-37.34
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1(F)F	REAL250004684004	1	33	-1.0	-42.17	292.49	4.81	-37.36
O=C(CC1=NN=CN1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684005	0	32	-1.0	-52.99	286.46	3.64	-49.35
O=C(CC1=NN=CN1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684005	1	32	-1.0	-52.99	286.40	3.61	-49.38
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(F)=C1CCC1	REAL250004684006	0	34	-1.0	-47.11	298.00	5.33	-41.78
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(F)=C1CCC1	REAL250004684006	1	34	-1.0	-47.12	297.94	5.31	-41.81
CC1CCCCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684007	0	42	-1.0	-41.54	330.09	6.37	-35.17
CC1CCCCC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684007	1	42	-1.0	-41.58	330.04	6.35	-35.23
NC1=NN(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=N1	REAL250004684008	0	34	-1.0	-51.29	303.65	4.67	-46.62
NC1=NN(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=N1	REAL250004684008	1	34	-1.0	-51.29	303.59	4.65	-46.64
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1F	REAL250004684009	0	33	-1.0	-44.07	286.33	4.74	-39.33
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1F	REAL250004684009	1	33	-1.0	-44.07	286.27	4.71	-39.36
C=C(C)C(C)(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684010	0	39	-1.0	-42.28	316.63	5.38	-36.90
C=C(C)C(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684010	1	39	-1.0	-42.26	316.57	5.35	-36.91
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC2(CCC2)C1	REAL250004684011	0	40	-1.0	-40.01	328.84	6.39	-33.62
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC2(CCC2)C1	REAL250004684011	1	40	-1.0	-39.98	328.78	6.36	-33.62
CCN1C=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004684012	0	36	-1.0	-45.12	315.26	4.22	-40.90
CCN1C=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004684012	1	36	-1.0	-45.14	315.20	4.20	-40.94
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(F)CC1	REAL250004684013	0	30	-1.0	-39.46	270.03	4.09	-35.37
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(F)CC1	REAL250004684013	1	30	-1.0	-39.48	269.97	4.06	-35.42
O=C(C=CC1CCCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684014	0	40	-1.0	-51.70	332.10	6.52	-45.18
O=C(C=CC1CCCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684014	1	40	-1.0	-51.71	332.05	6.49	-45.22
COC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004684015	0	34	-1.0	-43.73	291.43	3.66	-40.07
COC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004684015	1	34	-1.0	-43.70	291.38	3.64	-40.06
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCC(=O)C1	REAL250004684016	0	35	-1.0	-44.64	299.97	4.25	-40.39
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCC(=O)C1	REAL250004684016	1	35	-1.0	-44.64	299.92	4.22	-40.42
CN1C=CC(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004684017	0	36	-1.0	-48.07	315.26	4.01	-44.06
CN1C=CC(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004684017	1	36	-1.0	-48.12	315.20	3.98	-44.14
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(CF)CCC1	REAL250004684018	0	36	-1.0	-38.94	300.70	5.12	-33.82
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(CF)CCC1	REAL250004684018	1	36	-1.0	-38.94	300.64	5.09	-33.85
CC1=NOC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684019	0	32	-1.0	-53.66	286.05	3.61	-50.05
CC1=NOC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684019	1	32	-1.0	-53.64	286.00	3.59	-50.05
CN1C(=O)NC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684020	0	34	-1.0	-58.68	298.46	2.25	-56.43
CN1C(=O)NC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684020	1	34	-1.0	-58.65	298.41	2.23	-56.42
CC=C(F)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684021	0	30	-1.0	-46.53	271.77	3.93	-42.60
CC=C(F)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684021	1	30	-1.0	-46.54	271.71	3.90	-42.64
CCC=C(F)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684022	0	33	-1.0	-46.23	292.07	4.66	-41.57
CCC=C(F)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684022	1	33	-1.0	-46.24	292.01	4.64	-41.60
O=C(CC1CSC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684023	0	34	-1.0	-43.27	300.91	4.94	-38.33
O=C(CC1CSC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684023	1	34	-1.0	-43.28	300.85	4.91	-38.37
COC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004684024	0	34	-1.0	-49.10	305.10	3.99	-45.11
COC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004684024	1	34	-1.0	-49.09	305.04	3.97	-45.12
CC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=CN1	REAL250004684026	0	33	-1.0	-47.16	289.23	3.69	-43.47
CC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=CN1	REAL250004684026	1	33	-1.0	-47.18	289.17	3.66	-43.52
CCC1=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=CN1	REAL250004684027	0	36	-1.0	-45.85	310.87	4.40	-41.45
CCC1=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=CN1	REAL250004684027	1	36	-1.0	-45.85	310.81	4.37	-41.48
COC(OC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684028	0	34	-1.0	-42.83	291.29	2.19	-40.64
COC(OC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684028	1	34	-1.0	-42.84	291.24	2.16	-40.68
N#CCCCCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684029	0	36	-1.0	-45.15	317.07	5.32	-39.83
N#CCCCCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684029	1	36	-1.0	-45.15	317.01	5.29	-39.86
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1(CF)CC1	REAL250004684030	0	33	-1.0	-42.10	290.71	4.72	-37.38
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1(CF)CC1	REAL250004684030	1	33	-1.0	-42.06	290.65	4.69	-37.37
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=COC(CO)=C1	REAL250004684031	0	34	-1.0	-45.37	305.32	1.03	-44.34
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=COC(CO)=C1	REAL250004684031	1	34	-1.0	-45.35	305.27	1.00	-44.35
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CSC1	REAL250004684032	0	31	-1.0	-39.73	279.82	4.19	-35.54
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CSC1	REAL250004684032	1	31	-1.0	-39.75	279.76	4.16	-35.59
C[C@H]1CC[C@H](C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004684033	0	42	-1.0	-46.19	335.03	6.41	-39.78
C[C@H]1CC[C@H](C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004684033	1	42	-1.0	-46.19	334.97	6.38	-39.81
CCC(CO)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684034	0	36	-1.0	-40.04	300.86	1.35	-38.69
CCC(CO)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684034	1	36	-1.0	-40.02	300.80	1.32	-38.70
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004684035	0	40	-1.0	-42.97	333.41	6.76	-36.21
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004684035	1	40	-1.0	-42.92	333.35	6.74	-36.18
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@]12C[C@H]1COC2	REAL250004684036	0	35	-1.0	-41.90	299.63	3.26	-38.64
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@]12C[C@H]1COC2	REAL250004684036	1	35	-1.0	-41.89	299.57	3.24	-38.65
CCC1=NOC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684037	0	35	-1.0	-53.55	307.54	4.34	-49.21
CCC1=NOC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684037	1	35	-1.0	-53.51	307.48	4.32	-49.19
CCC(C#N)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684038	0	33	-1.0	-42.67	292.93	4.19	-38.48
CCC(C#N)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684038	1	33	-1.0	-42.62	292.88	4.17	-38.45
CCCC(C)(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684039	0	41	-1.0	-40.21	327.42	5.75	-34.46
CCCC(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684039	1	41	-1.0	-40.22	327.36	5.72	-34.50
CC(=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(C)(C)C	REAL250004684040	0	42	-1.0	-49.92	337.40	6.22	-43.70
CC(=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(C)(C)C	REAL250004684040	1	42	-1.0	-49.93	337.34	6.19	-43.74
CSC(C)(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684041	0	36	-1.0	-42.03	308.62	4.83	-37.20
CSC(C)(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684041	1	36	-1.0	-42.03	308.56	4.80	-37.23
CC(C)(O)C(O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684042	0	37	-1.0	-44.64	306.37	0.05	-44.59
CC(C)(O)C(O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684042	1	37	-1.0	-44.63	306.31	0.02	-44.61
CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC(=O)C1	REAL250004684043	0	35	-1.0	-40.95	300.77	4.17	-36.78
CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC(=O)C1	REAL250004684043	1	35	-1.0	-40.91	300.72	4.14	-36.77
CCC(O)C(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684044	0	39	-1.0	-42.87	318.45	3.28	-39.59
CCC(O)C(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684044	1	39	-1.0	-42.88	318.39	3.25	-39.63
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC2CC2C1	REAL250004684045	0	37	-1.0	-39.65	305.65	5.80	-33.85
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC2CC2C1	REAL250004684045	1	37	-1.0	-39.69	305.59	5.77	-33.92
CC=CC(O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684046	0	34	-1.0	-40.30	298.87	2.43	-37.87
CC=CC(O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684046	1	34	-1.0	-40.31	298.82	2.40	-37.91
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CCCC2CC21	REAL250004684047	0	40	-1.0	-42.84	321.46	6.40	-36.44
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CCCC2CC21	REAL250004684047	1	40	-1.0	-42.88	321.40	6.37	-36.51
CC1=C(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)OC=C1	REAL250004684048	0	36	-1.0	-43.88	314.53	5.01	-38.87
CC1=C(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)OC=C1	REAL250004684048	1	36	-1.0	-43.88	314.48	4.99	-38.89
CC1(C)CCC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684049	0	39	-1.0	-46.27	318.03	5.51	-40.76
CC1(C)CCC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684049	1	39	-1.0	-46.25	317.97	5.48	-40.77
O=C(COCC(F)F)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684050	0	33	-1.0	-48.80	300.81	3.81	-44.99
O=C(COCC(F)F)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684050	1	33	-1.0	-48.82	300.75	3.78	-45.04
CCCC=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684051	0	36	-1.0	-51.37	309.36	5.40	-45.97
CCCC=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684051	1	36	-1.0	-51.34	309.31	5.38	-45.96
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=NC=CC=C1F	REAL250004684052	0	32	-1.0	-45.74	290.39	3.93	-41.81
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=NC=CC=C1F	REAL250004684052	1	32	-1.0	-45.73	290.34	3.90	-41.83
CC1=NC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004684053	0	32	-1.0	-50.24	289.61	1.01	-49.23
CC1=NC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004684053	1	32	-1.0	-50.22	289.56	0.99	-49.23
CC1=COC=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684054	0	33	-1.0	-45.62	290.59	4.24	-41.38
CC1=COC=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684054	1	33	-1.0	-45.63	290.53	4.21	-41.42
COCC(OC)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684055	0	37	-1.0	-43.76	319.09	2.52	-41.24
COCC(OC)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684055	1	37	-1.0	-43.76	319.03	2.49	-41.27
CN1CCC[C@H]1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684056	0	38	-1.0	-41.51	313.83	2.56	-38.95
CN1CCC[C@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684056	1	38	-1.0	-41.49	313.89	2.58	-38.91
CN1CCC[C@@H]1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684057	0	38	-1.0	-54.05	314.16	2.75	-51.30
CN1CCC[C@@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684057	1	38	-1.0	-54.07	314.22	2.78	-51.29
C[C@H](C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)N(C)C	REAL250004684058	0	37	-1.0	-42.62	298.31	1.91	-40.71
C[C@H](C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)N(C)C	REAL250004684058	1	37	-1.0	-42.65	298.37	1.93	-40.72
COC1CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004684060	0	37	-1.0	-40.31	313.33	3.52	-36.79
COC1CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004684060	1	37	-1.0	-40.28	313.28	3.50	-36.78
CC(CF)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684061	0	32	-1.0	-38.99	278.54	4.03	-34.96
CC(CF)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684061	1	32	-1.0	-38.99	278.48	4.01	-34.98
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@@H]1COC(=O)N1	REAL250004684062	0	32	-1.0	-51.63	285.67	-0.17	-51.80
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@@H]1COC(=O)N1	REAL250004684062	1	32	-1.0	-51.61	285.62	-0.19	-51.80
CC1=CN=CN1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684063	0	36	-1.0	-53.30	314.06	5.74	-47.56
CC1=CN=CN1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684063	1	36	-1.0	-53.30	314.12	5.77	-47.53
CCC(F)(F)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684064	0	32	-1.0	-38.64	284.79	4.18	-34.46
CCC(F)(F)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684064	1	32	-1.0	-38.63	284.74	4.15	-34.48
CCN1C=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004684065	0	36	-1.0	-53.29	316.03	5.68	-47.61
CCN1C=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004684065	1	36	-1.0	-53.26	315.98	5.66	-47.60
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004684066	0	35	-1.0	-45.53	299.29	3.40	-42.13
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004684066	1	35	-1.0	-45.53	299.23	3.38	-42.15
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004684067	0	37	-1.0	-40.00	307.67	5.87	-34.13
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004684067	1	37	-1.0	-39.98	307.61	5.84	-34.14
CC1=NC=CN=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684068	0	34	-1.0	-41.92	296.69	2.63	-39.29
CC1=NC=CN=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684068	1	34	-1.0	-41.90	296.64	2.61	-39.29
C=C1CC(C)(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004684069	0	37	-1.0	-39.69	311.40	5.58	-34.11
C=C1CC(C)(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004684069	1	37	-1.0	-39.71	311.35	5.55	-34.16
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC2(CC2)C1	REAL250004684070	0	37	-1.0	-40.00	312.31	5.92	-34.08
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC2(CC2)C1	REAL250004684070	1	37	-1.0	-40.00	312.26	5.90	-34.10
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@H]1COC(=O)N1	REAL250004684071	0	32	-1.0	-55.30	285.66	-0.15	-55.45
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@H]1COC(=O)N1	REAL250004684071	1	32	-1.0	-55.24	285.60	-0.17	-55.41
C[C@@H](C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)N(C)C	REAL250004684072	0	37	-1.0	-47.29	300.30	1.93	-45.36
C[C@@H](C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)N(C)C	REAL250004684072	1	37	-1.0	-47.35	300.36	1.95	-45.40
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@H]1C[C@@H](O)C1	REAL250004684073	0	34	-1.0	-43.74	291.40	1.12	-42.62
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@H]1C[C@@H](O)C1	REAL250004684073	1	34	-1.0	-43.75	291.34	1.09	-42.66
CCC=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684074	0	33	-1.0	-51.54	287.87	4.62	-46.92
CCC=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684074	1	33	-1.0	-51.54	287.81	4.60	-46.94
CC1=CC=NN1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684075	0	36	-1.0	-51.03	315.23	4.14	-46.89
CC1=CC=NN1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684075	1	36	-1.0	-51.03	315.17	4.11	-46.92
CC(Cl)=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684076	0	30	-1.0	-53.26	279.09	4.38	-48.88
CC(Cl)=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684076	1	30	-1.0	-53.22	279.03	4.36	-48.86
CC1=C(C)NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004684077	0	36	-1.0	-49.73	313.35	3.40	-46.33
CC1=C(C)NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004684077	1	36	-1.0	-49.74	313.29	3.37	-46.37
C=C1CC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684078	0	31	-1.0	-40.61	277.31	4.59	-36.02
C=C1CC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684078	1	31	-1.0	-40.59	277.25	4.57	-36.02
N#CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCOC1	REAL250004684079	0	35	-1.0	-40.34	306.69	2.66	-37.68
N#CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCOC1	REAL250004684079	1	35	-1.0	-40.32	306.63	2.63	-37.69
NC(=O)CCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684080	0	33	-1.0	-43.51	290.90	0.08	-43.43
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C=CCC(C)(C)CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684251	0	42	-1.0	-39.76	335.57	6.23	-33.53
C=CCC(C)(C)CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684251	1	42	-1.0	-39.72	335.51	6.21	-33.51
CCC(CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)OC	REAL250004684252	0	39	-1.0	-41.38	321.24	4.43	-36.95
CCC(CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)OC	REAL250004684252	1	39	-1.0	-41.34	321.18	4.40	-36.94
CC1(C)C(=O)CC1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684253	0	38	-1.0	-40.80	318.13	4.71	-36.09
CC1(C)C(=O)CC1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684253	1	38	-1.0	-40.85	318.07	4.68	-36.17
CC(C)[C@@H]1C[C@H]1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684254	0	39	-1.0	-47.01	325.60	6.01	-41.00
CC(C)[C@@H]1C[C@H]1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684254	1	39	-1.0	-46.97	325.54	5.99	-40.98
CC12CC(C(=O)NC3=CC=CC(CC4=NN=N[N-]4)=C3)(C1)CO2	REAL250004684255	0	38	-1.0	-40.21	319.43	3.65	-36.56
CC12CC(C(=O)NC3=CC=CC(CC4=N[N-]N=N4)=C3)(C1)CO2	REAL250004684255	1	38	-1.0	-40.18	319.38	3.62	-36.56
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C12CC(C1)CO2	REAL250004684256	0	35	-1.0	-41.09	296.75	3.25	-37.84
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C12CC(C1)CO2	REAL250004684256	1	35	-1.0	-41.10	296.69	3.22	-37.88
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@@H]1CC=CCC1	REAL250004684257	0	37	-1.0	-46.42	307.16	5.70	-40.72
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@@H]1CC=CCC1	REAL250004684257	1	37	-1.0	-46.39	307.10	5.68	-40.71
O=C(CC1CC(=O)C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684258	0	35	-1.0	-45.29	303.86	4.40	-40.89
O=C(CC1CC(=O)C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684258	1	35	-1.0	-45.31	303.80	4.38	-40.93
CN(C)C(=O)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684259	0	33	-1.0	-44.53	285.66	2.07	-42.46
CN(C)C(=O)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684259	1	33	-1.0	-44.51	285.61	2.05	-42.46
COC(=O)C(C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684260	0	35	-1.0	-46.05	304.82	4.77	-41.28
COC(=O)C(C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684260	1	35	-1.0	-46.02	304.77	4.74	-41.28
CC(C)C1CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004684261	0	42	-1.0	-40.55	341.13	6.47	-34.08
CC(C)C1CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004684261	1	42	-1.0	-40.58	341.08	6.44	-34.14
CC1=CC=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004684262	0	34	-1.0	-57.65	303.11	3.66	-53.99
CC1=CC=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004684262	1	34	-1.0	-57.63	303.06	3.63	-54.00
CC(C)(CC#N)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684263	0	36	-1.0	-40.50	308.74	4.67	-35.83
CC(C)(CC#N)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684263	1	36	-1.0	-40.47	308.68	4.64	-35.83
CC1(CCC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=N1	REAL250004684264	0	35	-1.0	-44.27	306.90	-0.11	-44.38
CC1(CCC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=N1	REAL250004684264	1	35	-1.0	-44.29	306.84	-0.14	-44.43
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CN=CC(F)=N1	REAL250004684265	0	31	-1.0	-46.46	287.04	1.94	-44.52
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CN=CC(F)=N1	REAL250004684265	1	31	-1.0	-46.48	286.98	1.92	-44.56
CC12CC(C(=O)NC3=CC=CC(CC4=NN=N[N-]4)=C3)(C1)OC2	REAL250004684266	0	38	-1.0	-40.70	318.94	3.74	-36.96
CC12CC(C(=O)NC3=CC=CC(CC4=N[N-]N=N4)=C3)(C1)OC2	REAL250004684266	1	38	-1.0	-40.70	318.88	3.72	-36.98
CC1=CC=NC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004684267	0	35	-1.0	-51.87	307.32	4.51	-47.36
CC1=CC=NC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004684267	1	35	-1.0	-51.86	307.26	4.48	-47.38
CC1(F)CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004684268	0	36	-1.0	-42.11	306.21	5.18	-36.93
CC1(F)CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C1	REAL250004684268	1	36	-1.0	-42.11	306.16	5.16	-36.95
CCSCC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684269	0	33	-1.0	-42.23	297.75	4.58	-37.65
CCSCC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684269	1	33	-1.0	-42.23	297.69	4.56	-37.67
CC1CCC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)O1	REAL250004684270	0	37	-1.0	-43.39	310.56	4.54	-38.85
CC1CCC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)O1	REAL250004684270	1	37	-1.0	-43.37	310.50	4.51	-38.86
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C12CCC(CO1)C2	REAL250004684271	0	38	-1.0	-40.83	313.12	3.82	-37.01
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C12CCC(CO1)C2	REAL250004684271	1	38	-1.0	-40.83	313.06	3.79	-37.04
CC1(C)CC1(C#N)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684272	0	37	-1.0	-40.25	317.86	5.40	-34.85
CC1(C)CC1(C#N)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684272	1	37	-1.0	-40.23	317.81	5.38	-34.85
O=C(C[C@@H]1CC=CCC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684273	0	40	-1.0	-40.89	325.21	6.41	-34.48
O=C(C[C@@H]1CC=CCC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684273	1	40	-1.0	-40.86	325.15	6.39	-34.47
CCC1=CNC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004684274	0	37	-1.0	-55.16	319.09	4.80	-50.36
CCC1=CNC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004684274	1	37	-1.0	-55.17	319.03	4.77	-50.40
O=C(C=CC1CCCO1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684275	0	38	-1.0	-53.90	323.36	4.12	-49.78
O=C(C=CC1CCCO1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684275	1	38	-1.0	-53.89	323.30	4.09	-49.80
CC1=CCC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CC1	REAL250004684276	0	40	-1.0	-39.73	327.33	6.32	-33.41
CC1=CCC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CC1	REAL250004684276	1	40	-1.0	-39.68	327.27	6.30	-33.38
O=C(CC12CC(C1)C2)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684277	0	37	-1.0	-41.13	307.00	5.95	-35.18
O=C(CC12CC(C1)C2)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684277	1	37	-1.0	-41.11	306.94	5.92	-35.19
CCC=CC=CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684278	0	37	-1.0	-51.64	323.03	6.06	-45.58
CCC=CC=CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684278	1	37	-1.0	-51.67	322.98	6.03	-45.64
O=C(CC1CC=CC1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684279	0	37	-1.0	-43.56	308.99	5.79	-37.77
O=C(CC1CC=CC1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684279	1	37	-1.0	-43.53	308.94	5.76	-37.77
CC1=CC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=CN1	REAL250004684280	0	34	-1.0	-45.23	297.77	4.00	-41.23
CC1=CC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=CN1	REAL250004684280	1	34	-1.0	-45.22	297.71	3.98	-41.24
O=C(CCCCCF)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684281	0	38	-1.0	-42.51	324.31	5.72	-36.79
O=C(CCCCCF)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684281	1	38	-1.0	-42.47	324.25	5.70	-36.77
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1CC(=O)CO1	REAL250004684282	0	33	-1.0	-46.31	292.04	2.79	-43.52
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1CC(=O)CO1	REAL250004684282	1	33	-1.0	-46.31	291.99	2.77	-43.54
CC1=NN=NN1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684283	0	34	-1.0	-55.50	304.11	2.66	-52.84
CC1=NN=NN1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684283	1	34	-1.0	-55.53	304.05	2.63	-52.90
CN1N=NC=C1CC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684284	0	35	-1.0	-48.50	307.62	2.56	-45.94
CN1N=NC=C1CC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684284	1	35	-1.0	-48.49	307.56	2.53	-45.96
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004684285	0	34	-1.0	-42.90	298.80	5.31	-37.59
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004684285	1	34	-1.0	-42.87	298.74	5.28	-37.59
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=NC=C(F)C=N1	REAL250004684286	0	31	-1.0	-52.57	287.86	3.11	-49.46
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=NC=C(F)C=N1	REAL250004684286	1	31	-1.0	-52.58	287.80	3.09	-49.49
CC1=NN(CC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N=N1	REAL250004684287	0	34	-1.0	-47.51	305.54	2.28	-45.23
CC1=NN(CC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N=N1	REAL250004684287	1	34	-1.0	-47.49	305.48	2.26	-45.23
O=C(CC1CC2CC2C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684288	0	40	-1.0	-43.24	326.49	6.64	-36.60
O=C(CC1CC2CC2C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684288	1	40	-1.0	-43.24	326.43	6.62	-36.62
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1=CCCOC1	REAL250004684289	0	35	-1.0	-41.21	295.75	3.42	-37.79
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1=CCCOC1	REAL250004684289	1	35	-1.0	-41.18	295.70	3.40	-37.78
CCC1=NON=C1C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684290	0	34	-1.0	-43.18	303.47	3.55	-39.63
CCC1=NON=C1C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684290	1	34	-1.0	-43.21	303.41	3.52	-39.69
C=CC1(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)CCC1	REAL250004684291	0	37	-1.0	-51.37	307.43	5.93	-45.44
C=CC1(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)CCC1	REAL250004684291	1	37	-1.0	-51.34	307.38	5.91	-45.43
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C12CCC(C1)OC2	REAL250004684292	0	38	-1.0	-46.03	313.29	3.65	-42.38
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C12CCC(C1)OC2	REAL250004684292	1	38	-1.0	-45.98	313.23	3.62	-42.36
CCC1=NOC(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=C1	REAL250004684293	0	35	-1.0	-46.49	310.74	4.33	-42.16
CCC1=NOC(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=C1	REAL250004684293	1	35	-1.0	-46.47	310.68	4.30	-42.17
C[C@@H]1C[C@]2(C(=O)NC3=CC=CC(CC4=NN=N[N-]4)=C3)C[C@H]12	REAL250004684294	0	37	-1.0	-47.23	311.85	5.83	-41.40
C[C@@H]1C[C@]2(C(=O)NC3=CC=CC(CC4=N[N-]N=N4)=C3)C[C@H]12	REAL250004684294	1	37	-1.0	-47.25	311.80	5.80	-41.45
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C1COC(=O)O1	REAL250004684295	0	31	-1.0	-49.24	281.83	3.58	-45.66
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C1COC(=O)O1	REAL250004684295	1	31	-1.0	-49.22	281.77	3.55	-45.67
CO[C@H](C)C(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684296	0	33	-1.0	-42.74	286.10	3.24	-39.50
CO[C@H](C)C(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684296	1	33	-1.0	-42.71	286.04	3.21	-39.50
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004684297	0	37	-1.0	-43.06	302.55	5.68	-37.38
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004684297	1	37	-1.0	-43.03	302.49	5.65	-37.38
CC1=CC=C(C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)N1	REAL250004684298	0	34	-1.0	-54.06	297.65	3.92	-50.14
CC1=CC=C(C(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)N1	REAL250004684298	1	34	-1.0	-54.07	297.59	3.89	-50.18
CO[C@@H]1C[C@@]2(C(=O)NC3=CC=CC(CC4=NN=N[N-]4)=C3)C[C@@H]12	REAL250004684299	0	38	-1.0	-43.40	325.33	4.22	-39.18
CO[C@@H]1C[C@@]2(C(=O)NC3=CC=CC(CC4=N[N-]N=N4)=C3)C[C@@H]12	REAL250004684299	1	38	-1.0	-43.33	325.26	4.19	-39.14
O=C(CC1CC2(CC2)C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004684300	0	40	-1.0	-47.98	333.25	6.71	-41.27
O=C(CC1CC2(CC2)C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004684300	1	40	-1.0	-47.98	333.19	6.68	-41.30
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@H]1CC1(F)F	REAL250004684301	0	30	-1.0	-42.79	275.25	4.22	-38.57
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@H]1CC1(F)F	REAL250004684301	1	30	-1.0	-42.78	275.19	4.20	-38.58
C[C@@H]1C[C@@]2(C(=O)NC3=CC=CC(CC4=NN=N[N-]4)=C3)C[C@@H]12	REAL250004684302	0	37	-1.0	-40.73	313.21	5.86	-34.87
C[C@@H]1C[C@@]2(C(=O)NC3=CC=CC(CC4=N[N-]N=N4)=C3)C[C@@H]12	REAL250004684302	1	37	-1.0	-40.74	313.15	5.84	-34.90
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)[C@@H]1CCC(=O)O1	REAL250004684303	0	33	-1.0	-49.71	291.61	4.48	-45.23
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)[C@@H]1CCC(=O)O1	REAL250004684303	1	33	-1.0	-49.69	291.55	4.45	-45.24
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(F)C1CCC1	REAL250004684304	0	36	-1.0	-48.37	303.74	5.31	-43.06
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(F)C1CCC1	REAL250004684304	1	36	-1.0	-48.36	303.68	5.28	-43.08
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)C12CC(C1)OC2	REAL250004684305	0	35	-1.0	-40.43	297.50	3.03	-37.40
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[N-]=[N+]=N[C@H]1C[C@H](C(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C1	REAL250004684306	0	35	-1.0	-45.93	309.58	1.13	-44.80
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CC(C)(NC(=O)CCC1=N[N-]N=N1)C1=NNN=C1	REAL250004684400	0	31	-1.0	-40.21	263.33	-0.89	-41.10
CC(C)(NC(=O)CCC1=NN=N[N-]1)C1=NNN=C1	REAL250004684400	1	31	-1.0	-40.22	263.39	-0.87	-41.09
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CCC1=CSC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004684405	1	28	-1.0	-37.95	258.98	2.12	-35.83
CCCC(NC(=O)CCC1=N[N-]N=N1)C1CCC1	REAL250004684406	0	38	-1.0	-39.17	303.79	4.17	-35.00
CCCC(NC(=O)CCC1=NN=N[N-]1)C1CCC1	REAL250004684406	1	38	-1.0	-39.16	303.84	4.19	-34.97
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O=C(CCC1=NN=N[N-]1)N1CC[C@@H](O)[C@H](C2CCCC2)C1	REAL250004684408	1	43	-1.0	-40.77	322.48	2.46	-38.31
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COC1=CC=CC2=C1CC(NC(=O)CCC1=N[N-]N=N1)C2	REAL250004684410	0	37	-1.0	-41.09	309.96	3.27	-37.82
COC1=CC=CC2=C1CC(NC(=O)CCC1=NN=N[N-]1)C2	REAL250004684410	1	37	-1.0	-41.08	310.02	3.29	-37.79
CCCC(NC(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004684411	0	41	-1.0	-38.56	313.49	4.86	-33.70
CCCC(NC(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004684411	1	41	-1.0	-38.57	313.55	4.87	-33.70
CC(CN(C)C(=O)CCC1=N[N-]N=N1)C(=O)OC(C)(C)C	REAL250004684412	0	43	-1.0	-40.68	340.31	5.15	-35.53
CC(CN(C)C(=O)CCC1=NN=N[N-]1)C(=O)OC(C)(C)C	REAL250004684412	1	43	-1.0	-40.67	340.37	5.16	-35.51
N#CC1=CC=C2C(=C1)CCN2C(=O)CCC1=N[N-]N=N1	REAL250004684413	0	31	-1.0	-40.77	272.79	4.93	-35.84
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CS(=O)(=NC(=O)CCC1=N[N-]N=N1)C1=CC=C(N)C=C1	REAL250004684414	0	33	-1.0	-55.15	296.86	-0.63	-55.78
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NS(=O)(=O)C1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004684415	0	28	-1.0	-47.76	260.62	-3.76	-51.52
NS(=O)(=O)C1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004684415	1	28	-1.0	-47.78	260.68	-3.74	-51.52
CN(C)C(=O)NC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004684416	0	41	-1.0	-51.87	327.46	2.06	-49.81
CN(C)C(=O)NC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004684416	1	41	-1.0	-51.89	327.52	2.08	-49.81
COC[C@@H]1C[C@H](O)CN1C(=O)CCC1=N[N-]N=N1	REAL250004684417	0	34	-1.0	-41.26	282.31	-1.40	-42.66
COC[C@@H]1C[C@H](O)CN1C(=O)CCC1=NN=N[N-]1	REAL250004684417	1	34	-1.0	-41.28	282.37	-1.39	-42.67
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CC(C)(C)C1CCCC1NC(=O)CCC1=N[N-]N=N1	REAL250004684419	0	41	-1.0	-38.59	301.05	5.53	-33.06
CC(C)(C)C1CCCC1NC(=O)CCC1=NN=N[N-]1	REAL250004684419	1	41	-1.0	-38.56	301.11	5.54	-33.02
CC(C)(C)CC1CCN(C(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004684420	0	47	-1.0	-39.72	342.27	6.08	-33.64
CC(C)(C)CC1CCN(C(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004684420	1	47	-1.0	-39.72	342.33	6.10	-33.62
CC1C(CO)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004684421	0	36	-1.0	-41.48	279.18	0.61	-40.87
CC1C(CO)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004684421	1	36	-1.0	-41.43	279.24	0.62	-40.81
CC(C)(C)O[C@@H]1C[C@H](NC(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004684422	0	45	-1.0	-39.80	347.60	4.07	-35.73
CC(C)(C)O[C@@H]1C[C@H](NC(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004684422	1	45	-1.0	-39.81	347.65	4.08	-35.73
CN(C(=O)CCC1=N[N-]N=N1)C(C)(C)CN1CCOCC1	REAL250004684423	0	44	-1.0	-40.56	323.93	2.08	-38.48
CN(C(=O)CCC1=NN=N[N-]1)C(C)(C)CN1CCOCC1	REAL250004684423	1	44	-1.0	-40.61	323.98	2.09	-38.52
NC(=O)[C@H]1CC[C@@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004684424	0	33	-1.0	-44.88	277.65	-1.50	-46.38
NC(=O)[C@H]1CC[C@@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004684424	1	33	-1.0	-44.88	277.71	-1.48	-46.36
CCOC(=O)C(C)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004684426	0	34	-1.0	-40.80	287.37	3.41	-37.39
CCOC(=O)C(C)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004684426	1	34	-1.0	-40.78	287.42	3.42	-37.36
CC(=O)C1=CC=C2CN(C(=O)CCC3=N[N-]N=N3)CC2=C1	REAL250004684427	0	35	-1.0	-44.43	301.69	4.65	-39.78
CC(=O)C1=CC=C2CN(C(=O)CCC3=NN=N[N-]3)CC2=C1	REAL250004684427	1	35	-1.0	-44.44	301.75	4.67	-39.77
CC(C)C(NC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004684428	0	31	-1.0	-38.71	265.92	2.39	-36.32
CC(C)C(NC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004684428	1	31	-1.0	-38.71	265.98	2.40	-36.31
C=CCC(CC1=CC=CC=C1)NC(=O)CCC1=N[N-]N=N1	REAL250004684429	0	39	-1.0	-41.44	324.51	5.61	-35.83
C=CCC(CC1=CC=CC=C1)NC(=O)CCC1=NN=N[N-]1	REAL250004684429	1	39	-1.0	-41.49	324.57	5.62	-35.87
CC(O)C1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004684430	0	34	-1.0	-39.36	276.80	-0.91	-40.27
CC(O)C1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004684430	1	34	-1.0	-39.33	276.86	-0.90	-40.23
CC1=C(NC(=O)CCC2=N[N-]N=N2)C=CC(F)=C1F	REAL250004684431	0	29	-1.0	-37.54	260.92	3.53	-34.01
CC1=C(NC(=O)CCC2=NN=N[N-]2)C=CC(F)=C1F	REAL250004684431	1	29	-1.0	-37.56	260.98	3.54	-34.02
O=C(CCC1=N[N-]N=N1)NC1=CC=CC(CCO)=C1	REAL250004684432	0	33	-1.0	-40.98	286.10	0.67	-40.31
O=C(CCC1=NN=N[N-]1)NC1=CC=CC(CCO)=C1	REAL250004684432	1	33	-1.0	-40.99	286.16	0.68	-40.31
CCO[C@@H]1CCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004684433	0	36	-1.0	-40.83	296.68	1.83	-39.00
CCO[C@@H]1CCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004684433	1	36	-1.0	-40.86	296.74	1.85	-39.01
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)[C@@H]2COC[C@@H]21	REAL250004684434	0	37	-1.0	-41.17	289.68	2.43	-38.74
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)[C@@H]2COC[C@@H]21	REAL250004684434	1	37	-1.0	-41.19	289.74	2.44	-38.75
COC1=CC(C(N)=O)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004684435	0	34	-1.0	-42.96	294.68	-1.23	-44.19
COC1=CC(C(N)=O)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004684435	1	34	-1.0	-42.97	294.74	-1.21	-44.18
CN1CC2=C(NC(=O)CCC3=N[N-]N=N3)C=CC=C2C1=O	REAL250004684437	0	34	-1.0	-43.46	294.81	2.44	-41.02
CN1CC2=C(NC(=O)CCC3=NN=N[N-]3)C=CC=C2C1=O	REAL250004684437	1	34	-1.0	-43.45	294.86	2.45	-41.00
CCN(C(=O)CCC1=N[N-]N=N1)C1CC(C)(C)C1	REAL250004684438	0	38	-1.0	-39.33	293.49	4.60	-34.73
CCN(C(=O)CCC1=NN=N[N-]1)C1CC(C)(C)C1	REAL250004684438	1	38	-1.0	-39.33	293.55	4.62	-34.71
O=C(CCC1=N[N-]N=N1)N[C@@H]1CCCC(F)(F)[C@H]1O	REAL250004684439	0	33	-1.0	-43.41	281.22	-0.76	-44.17
O=C(CCC1=NN=N[N-]1)N[C@@H]1CCCC(F)(F)[C@H]1O	REAL250004684439	1	33	-1.0	-43.44	281.27	-0.75	-44.19
CC(C)OCC(C)(C)NC(=O)CCC1=N[N-]N=N1	REAL250004684440	0	38	-1.0	-38.95	305.23	1.90	-37.05
CC(C)OCC(C)(C)NC(=O)CCC1=NN=N[N-]1	REAL250004684440	1	38	-1.0	-38.94	305.29	1.92	-37.02
O=C(CCC1=N[N-]N=N1)N1CCCC2(CCSC2)C1	REAL250004684441	0	37	-1.0	-41.01	293.94	4.93	-36.08
O=C(CCC1=NN=N[N-]1)N1CCCC2(CCSC2)C1	REAL250004684441	1	37	-1.0	-40.98	294.00	4.94	-36.04
CC1=CC(C#N)=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004684442	0	30	-1.0	-42.99	274.04	3.63	-39.36
CC1=CC(C#N)=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004684442	1	30	-1.0	-43.00	274.09	3.64	-39.36
CC1(CC(F)(F)F)CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004684443	0	32	-1.0	-42.45	279.50	3.36	-39.09
CC1(CC(F)(F)F)CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004684443	1	32	-1.0	-42.45	279.56	3.38	-39.07
CC(C)C1=C(NC(=O)CCC2=N[N-]N=N2)C(C(N)=O)=NN1	REAL250004684444	0	36	-1.0	-43.98	308.59	-2.24	-46.22
CC(C)C1=C(NC(=O)CCC2=NN=N[N-]2)C(C(N)=O)=NN1	REAL250004684444	1	36	-1.0	-43.98	308.65	-2.23	-46.21
CC(C)C1N(C(=O)CCC2=N[N-]N=N2)CC12CCCC2	REAL250004684445	0	42	-1.0	-41.03	322.18	5.69	-35.34
CC(C)C1N(C(=O)CCC2=NN=N[N-]2)CC12CCCC2	REAL250004684445	1	42	-1.0	-41.06	322.24	5.71	-35.35
O=C(CCC1=N[N-]N=N1)N1CCC(CCCO)C1	REAL250004684446	0	36	-1.0	-41.59	295.81	0.85	-40.74
O=C(CCC1=NN=N[N-]1)N1CCC(CCCO)C1	REAL250004684446	1	36	-1.0	-41.57	295.87	0.87	-40.70
O=C(CCC1=N[N-]N=N1)N1CCC(C2=CC=NC=N2)CC1	REAL250004684447	0	37	-1.0	-40.99	302.38	4.27	-36.72
O=C(CCC1=NN=N[N-]1)N1CCC(C2=CC=NC=N2)CC1	REAL250004684447	1	37	-1.0	-40.96	302.44	4.28	-36.68
CN(CC1=NOC(C2CC2)=N1)C(=O)CCC1=N[N-]N=N1	REAL250004684449	0	34	-1.0	-43.21	298.88	1.91	-41.30
CN(CC1=NOC(C2CC2)=N1)C(=O)CCC1=NN=N[N-]1	REAL250004684449	1	34	-1.0	-43.23	298.94	1.92	-41.31
COCC1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004684450	0	36	-1.0	-39.81	278.95	3.78	-36.03
COCC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004684450	1	36	-1.0	-39.81	279.01	3.79	-36.02
O=C(CCC1=N[N-]N=N1)NC1=NN2CCCCC2=N1	REAL250004684451	0	32	-1.0	-47.01	272.73	4.59	-42.42
O=C(CCC1=NN=N[N-]1)NC1=NN2CCCCC2=N1	REAL250004684451	1	32	-1.0	-47.00	272.79	4.60	-42.40
CN1N=CC2=C1CCCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004684452	0	36	-1.0	-46.34	292.17	3.30	-43.04
CN1N=CC2=C1CCCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004684452	1	36	-1.0	-46.38	292.23	3.32	-43.06
CN(C)C(=O)C1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004684453	0	36	-1.0	-48.83	293.01	1.97	-46.86
CN(C)C(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004684453	1	36	-1.0	-48.81	293.07	1.99	-46.82
CC(C)(C)C1=CC=NC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004684454	0	40	-1.0	-39.37	312.67	3.73	-35.64
CC(C)(C)C1=CC=NC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004684454	1	40	-1.0	-39.37	312.73	3.74	-35.63
COCC1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004684455	0	39	-1.0	-40.73	313.71	2.08	-38.65
COCC1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004684455	1	39	-1.0	-40.72	313.76	2.09	-38.63
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=C1CCNC2=O	REAL250004684456	0	34	-1.0	-43.15	288.47	1.25	-41.90
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=C1CCNC2=O	REAL250004684456	1	34	-1.0	-43.13	288.53	1.26	-41.87
O=C(CCC1=N[N-]N=N1)NCC1=CC=NC(Cl)=C1	REAL250004684457	0	28	-1.0	-40.12	269.34	1.35	-38.77
O=C(CCC1=NN=N[N-]1)NCC1=CC=NC(Cl)=C1	REAL250004684457	1	28	-1.0	-40.13	269.40	1.37	-38.76
CCO[C@@H]1CCCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004684458	0	39	-1.0	-40.91	314.04	2.41	-38.50
CCO[C@@H]1CCCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004684458	1	39	-1.0	-40.92	314.10	2.42	-38.50
O=C(CCC1=N[N-]N=N1)N1CCSC2(CCC2)CC1	REAL250004684459	0	37	-1.0	-39.12	291.40	5.17	-33.95
O=C(CCC1=NN=N[N-]1)N1CCSC2(CCC2)CC1	REAL250004684459	1	37	-1.0	-39.07	291.45	5.19	-33.88
O=C(CCC1=N[N-]N=N1)NC(CO)C1CCCOC1	REAL250004684460	0	37	-1.0	-39.88	298.26	-1.69	-41.57
O=C(CCC1=NN=N[N-]1)NC(CO)C1CCCOC1	REAL250004684460	1	37	-1.0	-39.89	298.32	-1.68	-41.57
CNC(=O)NC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004684461	0	38	-1.0	-44.74	310.18	-0.16	-44.90
CNC(=O)NC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004684461	1	38	-1.0	-44.72	310.24	-0.14	-44.86
CC1=CC(C)=C(CNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004684462	0	34	-1.0	-40.09	291.66	2.04	-38.05
CC1=CC(C)=C(CNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004684462	1	34	-1.0	-40.12	291.72	2.06	-38.06
CC1=CC=C(CN(C)C(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004684463	0	38	-1.0	-41.38	313.14	6.01	-35.37
CC1=CC=C(CN(C)C(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004684463	1	38	-1.0	-41.41	313.20	6.02	-35.39
O=C(CCC1=N[N-]N=N1)NCC1CCCC1C1CC1	REAL250004684464	0	39	-1.0	-38.76	309.17	4.22	-34.54
O=C(CCC1=NN=N[N-]1)NCC1CCCC1C1CC1	REAL250004684464	1	39	-1.0	-38.74	309.23	4.24	-34.50
COC(C)(C(C)NC(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004684465	0	39	-1.0	-39.75	303.23	1.80	-37.95
COC(C)(C(C)NC(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004684465	1	39	-1.0	-39.76	303.28	1.82	-37.94
CC(C)(CN1CCOCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004684466	0	41	-1.0	-39.58	313.76	0.98	-38.60
CC(C)(CN1CCOCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004684466	1	41	-1.0	-39.63	313.82	0.99	-38.64
O=C(CCC1=N[N-]N=N1)NCC(CO)C1=CC=C(F)C=C1	REAL250004684467	0	36	-1.0	-41.23	309.69	1.39	-39.84
O=C(CCC1=NN=N[N-]1)NCC(CO)C1=CC=C(F)C=C1	REAL250004684467	1	36	-1.0	-41.19	309.75	1.40	-39.79
CC(C)NC(=O)C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004684468	0	35	-1.0	-42.40	296.83	-0.16	-42.56
CC(C)NC(=O)C(C)NC(=O)CCC1=NN=N[N-]1	REAL250004684468	1	35	-1.0	-42.39	296.89	-0.15	-42.54
CCS(=O)(=O)CCCNC(=O)CCC1=N[N-]N=N1	REAL250004684469	0	34	-1.0	-48.80	304.28	-1.12	-49.92
CCS(=O)(=O)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004684469	1	34	-1.0	-48.83	304.33	-1.10	-49.93
CCCC1CCCCC1CNC(=O)CCC1=N[N-]N=N1	REAL250004684470	0	44	-1.0	-38.80	329.62	4.68	-34.12
CCCC1CCCCC1CNC(=O)CCC1=NN=N[N-]1	REAL250004684470	1	44	-1.0	-38.80	329.65	4.71	-34.09
N#CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1F	REAL250004684471	0	30	-1.0	-42.29	284.34	3.13	-39.16
N#CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1F	REAL250004684471	1	30	-1.0	-42.28	284.40	3.15	-39.13
O=C(CCC1=N[N-]N=N1)NC1=CC=C2C=CNC2=N1	REAL250004684472	0	29	-1.0	-47.44	259.08	3.33	-44.11
O=C(CCC1=NN=N[N-]1)NC1=CC=C2C=CNC2=N1	REAL250004684472	1	29	-1.0	-47.42	259.14	3.34	-44.08
CS(=O)(=O)C1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004684473	0	29	-1.0	-48.94	267.58	-1.24	-50.18
CS(=O)(=O)C1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004684473	1	29	-1.0	-48.97	267.64	-1.23	-50.20
CSC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC=C1Cl	REAL250004684474	0	30	-1.0	-39.05	286.98	4.04	-35.01
CSC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1Cl	REAL250004684474	1	30	-1.0	-39.03	287.04	4.06	-34.97
O=C(CCC1=N[N-]N=N1)NCCS(=O)(=O)C1CC1	REAL250004684475	0	32	-1.0	-49.39	291.98	-1.03	-50.42
O=C(CCC1=NN=N[N-]1)NCCS(=O)(=O)C1CC1	REAL250004684475	1	32	-1.0	-49.40	292.04	-1.01	-50.41
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1(O)CCCC1	REAL250004684476	0	42	-1.0	-40.57	316.86	0.88	-39.69
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1(O)CCCC1	REAL250004684476	1	42	-1.0	-40.59	316.91	0.89	-39.70
C[C@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C=C1F	REAL250004684477	0	32	-1.0	-39.94	285.93	3.70	-36.24
C[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1F	REAL250004684477	1	32	-1.0	-39.91	285.99	3.71	-36.20
O=C(CCC1=N[N-]N=N1)N1CCNC(C2=CC=CC=C2)C1	REAL250004684478	0	38	-1.0	-39.54	310.50	3.12	-36.42
O=C(CCC1=NN=N[N-]1)N1CCNC(C2=CC=CC=C2)C1	REAL250004684478	1	38	-1.0	-39.54	310.56	3.13	-36.41
COC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC(OC)=C1C	REAL250004684479	0	37	-1.0	-40.59	309.18	2.01	-38.58
COC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC(OC)=C1C	REAL250004684479	1	37	-1.0	-40.62	309.23	2.02	-38.60
CCC(NC(=O)CCC1=N[N-]N=N1)C(O)C(C)C	REAL250004684480	0	38	-1.0	-38.75	300.72	0.72	-38.03
CCC(NC(=O)CCC1=NN=N[N-]1)C(O)C(C)C	REAL250004684480	1	38	-1.0	-38.75	300.77	0.73	-38.02
O=C(CCC1=N[N-]N=N1)NCC1=NN=C(C2CC2)S1	REAL250004684481	0	31	-1.0	-42.09	290.09	1.10	-40.99
O=C(CCC1=NN=N[N-]1)NCC1=NN=C(C2CC2)S1	REAL250004684481	1	31	-1.0	-42.10	290.15	1.12	-40.98
COCC1(CNC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004684482	0	39	-1.0	-39.87	310.99	2.33	-37.54
COCC1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004684482	1	39	-1.0	-39.88	311.04	2.35	-37.53
CC1=CC=CC(CN(C)C(=O)CCC2=N[N-]N=N2)=N1	REAL250004684483	0	34	-1.0	-40.20	292.16	3.61	-36.59
CC1=CC=CC(CN(C)C(=O)CCC2=NN=N[N-]2)=N1	REAL250004684483	1	34	-1.0	-40.17	292.22	3.62	-36.55
CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C2=CC=CC=C12	REAL250004684484	0	38	-1.0	-40.48	318.15	5.33	-35.15
CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C2=CC=CC=C12	REAL250004684484	1	38	-1.0	-40.47	318.21	5.34	-35.13
CC(C)C1N(C(=O)CCC2=N[N-]N=N2)CC12CCOCC2	REAL250004684485	0	43	-1.0	-41.38	329.57	3.96	-37.42
CC(C)C1N(C(=O)CCC2=NN=N[N-]2)CC12CCOCC2	REAL250004684485	1	43	-1.0	-41.43	329.63	3.98	-37.45
COC1=CC=CN=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004684486	0	32	-1.0	-43.32	280.95	0.23	-43.09
COC1=CC=CN=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004684486	1	32	-1.0	-43.30	281.00	0.24	-43.06
CC1(C)CCCC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004684487	0	41	-1.0	-38.31	313.65	3.98	-34.33
CC1(C)CCCC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004684487	1	41	-1.0	-38.27	313.71	4.00	-34.27
C[C@H](NC(=O)CCC1=N[N-]N=N1)C1CCCC(C)C1	REAL250004684488	0	41	-1.0	-38.56	305.54	3.96	-34.60
C[C@H](NC(=O)CCC1=NN=N[N-]1)C1CCCC(C)C1	REAL250004684488	1	41	-1.0	-38.59	305.60	3.98	-34.61
CC1(C)CCC(C)(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004684489	0	44	-1.0	-38.13	323.63	4.44	-33.69
CC1(C)CCC(C)(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004684489	1	44	-1.0	-38.12	323.69	4.46	-33.66
COC(=O)[C@H]1C[C@@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004684490	0	32	-1.0	-41.42	279.35	1.76	-39.66
COC(=O)[C@H]1C[C@@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004684490	1	32	-1.0	-41.38	279.41	1.78	-39.60
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1=CC=CN=C1	REAL250004684491	0	37	-1.0	-42.36	302.48	2.75	-39.61
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CC(C1=CC=CC(C#N)=C1)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004684622	0	36	-1.0	-40.63	307.89	6.12	-34.51
CC(C1=CC=CC(C#N)=C1)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004684622	1	36	-1.0	-40.60	307.94	6.14	-34.46
CC1(C)CC(C2=CC=CC=C2)N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004684623	0	42	-1.0	-40.78	339.78	7.24	-33.54
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CN1C(=O)NCC12CCN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004684624	0	39	-1.0	-44.34	297.90	0.56	-43.78
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COCN1C=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004684627	1	30	-1.0	-42.06	266.18	-1.08	-43.14
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CC[C@H](NC(=O)CCC1=N[N-]N=N1)C(=O)OC(C)(C)C	REAL250004684659	0	40	-1.0	-38.90	320.28	3.27	-35.63
CC[C@H](NC(=O)CCC1=NN=N[N-]1)C(=O)OC(C)(C)C	REAL250004684659	1	40	-1.0	-38.91	320.34	3.29	-35.62
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CC1=CC=C([C@@H]2C[C@H]2NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004684661	1	36	-1.0	-40.47	306.66	4.81	-35.66
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1(O)CCOC1	REAL250004684663	0	40	-1.0	-41.72	309.33	-1.67	-43.39
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1(O)CCOC1	REAL250004684663	1	40	-1.0	-41.70	309.39	-1.65	-43.35
CC(C)(C)O[C@H]1C[C@@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004684664	0	39	-1.0	-39.33	315.16	2.22	-37.11
CC(C)(C)O[C@H]1C[C@@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004684664	1	39	-1.0	-39.27	315.21	2.24	-37.03
CC1CC2(CN1C(=O)CCC1=N[N-]N=N1)CCOCC2	REAL250004684665	0	40	-1.0	-40.67	307.36	3.16	-37.51
CC1CC2(CN1C(=O)CCC1=NN=N[N-]1)CCOCC2	REAL250004684665	1	40	-1.0	-40.66	307.42	3.18	-37.48
CSC1=CC(F)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004684667	0	30	-1.0	-38.23	275.31	3.77	-34.46
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CC(C)C1N(C(=O)CCC2=N[N-]N=N2)CC12CC=CC2	REAL250004684668	0	40	-1.0	-39.44	305.98	4.99	-34.45
CC(C)C1N(C(=O)CCC2=NN=N[N-]2)CC12CC=CC2	REAL250004684668	1	40	-1.0	-39.42	306.04	5.01	-34.41
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O=C(CCC1=NN=N[N-]1)NC1=CC=C2C(=O)CCCC2=C1	REAL250004684669	1	35	-1.0	-44.72	296.22	4.19	-40.53
CC(C)[C@@H]1CCO[C@@H]1CNC(=O)CCC1=N[N-]N=N1	REAL250004684670	0	39	-1.0	-39.97	301.19	1.37	-38.60
CC(C)[C@@H]1CCO[C@@H]1CNC(=O)CCC1=NN=N[N-]1	REAL250004684670	1	39	-1.0	-39.96	301.25	1.39	-38.57
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CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(C(N)=O)=C1	REAL250004684673	0	33	-1.0	-45.78	283.04	0.52	-45.26
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(C(N)=O)=C1	REAL250004684673	1	33	-1.0	-45.78	283.10	0.53	-45.25
CN1C(=O)C=CC2=C(NC(=O)CCC3=N[N-]N=N3)C=CC=C21	REAL250004684674	0	35	-1.0	-43.52	296.18	3.52	-40.00
CN1C(=O)C=CC2=C(NC(=O)CCC3=NN=N[N-]3)C=CC=C21	REAL250004684674	1	35	-1.0	-43.52	296.24	3.53	-39.99
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CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1N(C)C	REAL250004684722	0	40	-1.0	-40.27	327.32	3.47	-36.80
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1N(C)C	REAL250004684722	1	40	-1.0	-40.28	327.38	3.49	-36.79
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CC1=NOC(C(C)N(C)C(=O)CCC2=NN=N[N-]2)=N1	REAL250004684756	1	33	-1.0	-41.11	281.83	0.81	-40.30
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CC(C)C(NC(=O)CCC1=NN=N[N-]1)C1(CO)CC=CC1	REAL250004684789	1	43	-1.0	-39.91	316.40	1.92	-37.99
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CCC(O)C1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004684794	0	39	-1.0	-41.76	296.75	2.96	-38.80
CCC(O)C1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004684794	1	39	-1.0	-41.82	296.80	2.97	-38.85
CC(C)C(=O)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004684795	0	37	-1.0	-44.60	314.06	4.41	-40.19
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CC1NC(=O)C(C)N(C(=O)CCC2=N[N-]N=N2)C1C	REAL250004684845	0	36	-1.0	-42.32	285.69	0.99	-41.33
CC1NC(=O)C(C)N(C(=O)CCC2=NN=N[N-]2)C1C	REAL250004684845	1	36	-1.0	-42.30	285.74	1.01	-41.29
CCC(NC(=O)CCC1=N[N-]N=N1)C1=NC(C)=CN1	REAL250004684846	0	35	-1.0	-40.72	293.31	1.24	-39.48
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CC1(C)C2CC1N(C(=O)CCC1=NN=N[N-]1)CCC2	REAL250004684871	1	39	-1.0	-38.91	285.12	4.61	-34.30
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CS(=O)(=O)N1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004684875	0	34	-1.0	-45.70	299.57	-2.00	-47.70
CS(=O)(=O)N1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004684875	1	34	-1.0	-45.67	299.63	-1.99	-47.66
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)C2=CC(F)=CC=C21	REAL250004684876	0	36	-1.0	-42.86	298.95	5.65	-37.21
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)C2=CC(F)=CC=C21	REAL250004684876	1	36	-1.0	-42.83	299.00	5.66	-37.17
CC1=CC=C2CCC(NC(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004684877	0	36	-1.0	-39.35	302.37	4.61	-34.74
CC1=CC=C2CCC(NC(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004684877	1	36	-1.0	-39.35	302.43	4.62	-34.73
CCN1C=C(CN(C(=O)CCC2=NN=N[N-]2)C(C)C)C=N1	REAL250004684878	0	41	-1.0	-41.28	330.51	4.59	-36.69
CCN1C=C(CN(C(=O)CCC2=N[N-]N=N2)C(C)C)C=N1	REAL250004684878	1	41	-1.0	-41.28	330.44	4.58	-36.70
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COC(=O)C1=COC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004684881	0	31	-1.0	-42.64	290.10	-1.97	-44.61
COC(=O)C1=COC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004684881	1	31	-1.0	-42.63	290.16	-1.96	-44.59
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CC1=CC=CC=C1C1(NC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004684883	0	39	-1.0	-40.82	312.66	4.92	-35.90
CC1=CC=CC=C1C1(NC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004684883	1	39	-1.0	-40.84	312.72	4.93	-35.91
CS[C@@H]1CCCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004684884	0	36	-1.0	-41.03	300.80	3.58	-37.45
CS[C@@H]1CCCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004684884	1	36	-1.0	-41.04	300.86	3.59	-37.45
CC(C)N1C=NC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004684885	0	31	-1.0	-45.79	271.40	4.94	-40.85
CC(C)N1C=NC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004684885	1	31	-1.0	-45.76	271.34	4.93	-40.83
COC(=O)C(CCF)NC(=O)CCC1=N[N-]N=N1	REAL250004684886	0	31	-1.0	-39.25	271.96	1.38	-37.87
COC(=O)C(CCF)NC(=O)CCC1=NN=N[N-]1	REAL250004684886	1	31	-1.0	-39.28	272.02	1.40	-37.88
CCC1CN(C(=O)CCC2=N[N-]N=N2)C(C)CO1	REAL250004684887	0	36	-1.0	-38.37	287.54	2.78	-35.59
CCC1CN(C(=O)CCC2=NN=N[N-]2)C(C)CO1	REAL250004684887	1	36	-1.0	-38.40	287.60	2.80	-35.60
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CC1=CC(C)=C2OCCN(C(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004684889	0	37	-1.0	-41.06	301.20	4.86	-36.20
CC1=CC(C)=C2OCCN(C(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004684889	1	37	-1.0	-41.09	301.26	4.88	-36.21
COC(=O)C(C(C)O)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004684890	0	35	-1.0	-40.93	291.95	1.35	-39.58
COC(=O)C(C(C)O)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004684890	1	35	-1.0	-40.89	292.01	1.37	-39.52
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CC[C@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1F	REAL250004684893	0	35	-1.0	-41.28	302.51	4.88	-36.40
CC[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1F	REAL250004684893	1	35	-1.0	-41.29	302.57	4.90	-36.39
COC[C@@H]1C[C@@H](O)CN1C(=O)CCC1=N[N-]N=N1	REAL250004684894	0	34	-1.0	-42.13	282.27	-1.40	-43.53
COC[C@@H]1C[C@@H](O)CN1C(=O)CCC1=NN=N[N-]1	REAL250004684894	1	34	-1.0	-42.12	282.33	-1.39	-43.51
CN(C)C1=CC(F)=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004684895	0	34	-1.0	-41.84	289.49	3.03	-38.81
CN(C)C1=CC(F)=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004684895	1	34	-1.0	-41.86	289.55	3.04	-38.82
COC(=O)[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H](C)O1	REAL250004684896	0	36	-1.0	-40.42	303.41	2.62	-37.80
COC(=O)[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H](C)O1	REAL250004684896	1	36	-1.0	-40.40	303.47	2.64	-37.76
CC1CN(C(=O)CCC2=N[N-]N=N2)CC2(CCC2)O1	REAL250004684897	0	37	-1.0	-38.20	293.47	3.06	-35.14
CC1CN(C(=O)CCC2=NN=N[N-]2)CC2(CCC2)O1	REAL250004684897	1	37	-1.0	-38.20	293.53	3.07	-35.13
CC(O)C(NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1F	REAL250004684898	0	36	-1.0	-40.11	299.74	1.11	-39.00
CC(O)C(NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1F	REAL250004684898	1	36	-1.0	-40.15	299.80	1.12	-39.03
CCCC(C)C(CO)NC(=O)CCC1=N[N-]N=N1	REAL250004684899	0	38	-1.0	-39.40	305.09	0.23	-39.17
CCCC(C)C(CO)NC(=O)CCC1=NN=N[N-]1	REAL250004684899	1	38	-1.0	-39.39	305.15	0.24	-39.15
O=C(CCC1=N[N-]N=N1)NC1=CC=CC=C1NC1CCC1	REAL250004684900	0	38	-1.0	-39.93	310.66	3.87	-36.06
O=C(CCC1=NN=N[N-]1)NC1=CC=CC=C1NC1CCC1	REAL250004684900	1	38	-1.0	-39.93	310.72	3.89	-36.04
CSC1=CC=CN=C1NC(=O)CCC1=NN=N[N-]1	REAL250004684901	0	29	-1.0	-44.71	265.70	3.38	-41.33
CSC1=CC=CN=C1NC(=O)CCC1=N[N-]N=N1	REAL250004684901	1	29	-1.0	-44.67	265.64	3.36	-41.31
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O=C(CCC1=NN=N[N-]1)NCCC1(O)CCOC1	REAL250004684903	1	34	-1.0	-42.11	283.71	-2.78	-44.89
CC1=C(C#N)C=C2NN=C(NC(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004684904	0	33	-1.0	-44.31	300.61	3.35	-40.96
CC1=C(C#N)C=C2NN=C(NC(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004684904	1	33	-1.0	-44.32	300.66	3.37	-40.95
CCON(C)C(=O)CNC(=O)CCC1=N[N-]N=N1	REAL250004684905	0	33	-1.0	-40.33	288.71	0.10	-40.23
CCON(C)C(=O)CNC(=O)CCC1=NN=N[N-]1	REAL250004684905	1	33	-1.0	-40.32	288.77	0.11	-40.21
CC1=CC=C(C2(NC(=O)CCC3=N[N-]N=N3)CCC2)C=C1	REAL250004684906	0	39	-1.0	-41.41	316.18	5.27	-36.14
CC1=CC=C(C2(NC(=O)CCC3=NN=N[N-]3)CCC2)C=C1	REAL250004684906	1	39	-1.0	-41.43	316.24	5.29	-36.14
CCOC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004684907	0	36	-1.0	-40.01	289.61	2.81	-37.20
CCOC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004684907	1	36	-1.0	-39.99	289.67	2.83	-37.16
CCN(C(=O)CCC1=N[N-]N=N1)C1CCCOC1	REAL250004684908	0	36	-1.0	-39.21	281.93	2.77	-36.44
CCN(C(=O)CCC1=NN=N[N-]1)C1CCCOC1	REAL250004684908	1	36	-1.0	-39.17	281.99	2.78	-36.39
CC1CN(C(=O)CCC2=N[N-]N=N2)C2(CCC2)CO1	REAL250004684909	0	37	-1.0	-37.91	286.71	2.66	-35.25
CC1CN(C(=O)CCC2=NN=N[N-]2)C2(CCC2)CO1	REAL250004684909	1	37	-1.0	-37.90	286.76	2.68	-35.22
CC1CN(C(=O)CCC2=N[N-]N=N2)CC2(CCCC2)O1	REAL250004684910	0	40	-1.0	-38.35	308.59	3.71	-34.64
CC1CN(C(=O)CCC2=NN=N[N-]2)CC2(CCCC2)O1	REAL250004684910	1	40	-1.0	-38.36	308.65	3.73	-34.63
CC(C)OC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004684911	0	39	-1.0	-38.86	310.53	3.55	-35.31
CC(C)OC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004684911	1	39	-1.0	-38.88	310.59	3.57	-35.31
COC[C@H]1C[C@@H](O)CN1C(=O)CCC1=N[N-]N=N1	REAL250004684912	0	34	-1.0	-41.27	282.17	-1.40	-42.67
COC[C@H]1C[C@@H](O)CN1C(=O)CCC1=NN=N[N-]1	REAL250004684912	1	34	-1.0	-41.26	282.23	-1.39	-42.65
CC1CN(C(=O)CCC2=N[N-]N=N2)CCC2=CC=CC=C21	REAL250004684913	0	39	-1.0	-38.32	299.47	6.59	-31.73
CC1CN(C(=O)CCC2=NN=N[N-]2)CCC2=CC=CC=C21	REAL250004684913	1	39	-1.0	-38.32	299.52	6.61	-31.71
COC(=O)C1CC(O)CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004684915	0	36	-1.0	-40.52	301.14	0.10	-40.42
COC(=O)C1CC(O)CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004684915	1	36	-1.0	-40.53	301.20	0.12	-40.41
O=C(CCC1=N[N-]N=N1)N1CC[C@H]2COC(=O)N[C@@H]2C1	REAL250004684916	0	35	-1.0	-44.31	285.09	0.14	-44.17
O=C(CCC1=NN=N[N-]1)N1CC[C@H]2COC(=O)N[C@@H]2C1	REAL250004684916	1	35	-1.0	-44.29	285.14	0.14	-44.15
COC1=CC=C(N(C)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004684917	0	33	-1.0	-41.11	283.18	3.60	-37.51
COC1=CC=C(N(C)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004684917	1	33	-1.0	-41.09	283.24	3.61	-37.48
O=C(CCC1=N[N-]N=N1)NC1=CC(C(F)F)=CC=C1F	REAL250004684918	0	29	-1.0	-39.91	268.75	3.56	-36.35
O=C(CCC1=NN=N[N-]1)NC1=CC(C(F)F)=CC=C1F	REAL250004684918	1	29	-1.0	-39.89	268.81	3.57	-36.32
CO[C@@H]1CCCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004684919	0	36	-1.0	-40.88	292.19	1.43	-39.45
CO[C@@H]1CCCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004684919	1	36	-1.0	-40.88	292.25	1.45	-39.43
CCCCC(NC(=O)CCC1=N[N-]N=N1)C(C)O	REAL250004684920	0	38	-1.0	-38.17	304.51	0.65	-37.52
CCCCC(NC(=O)CCC1=NN=N[N-]1)C(C)O	REAL250004684920	1	38	-1.0	-38.15	304.57	0.66	-37.49
O=C(CCC1=N[N-]N=N1)N1CCN(CC2=NNC=N2)CC1	REAL250004684921	0	37	-1.0	-45.71	303.31	1.16	-44.55
O=C(CCC1=NN=N[N-]1)N1CCN(CC2=NNC=N2)CC1	REAL250004684921	1	37	-1.0	-45.72	303.37	1.17	-44.55
O=C(CCC1=N[N-]N=N1)N1CCN(CC2=NN=CN2)CC1	REAL250004684921	1	37	-1.0	-45.71	303.31	1.16	-44.55
O=C(CCC1=NN=N[N-]1)N1CCN(CC2=NN=CN2)CC1	REAL250004684921	1	37	-1.0	-45.72	303.37	1.17	-44.55
O=C(CCC1=N[N-]N=N1)N1CCCCC1C1CCC1	REAL250004684922	0	39	-1.0	-38.64	293.29	5.35	-33.29
O=C(CCC1=NN=N[N-]1)N1CCCCC1C1CCC1	REAL250004684922	1	39	-1.0	-38.66	293.35	5.37	-33.29
O=C(CCC1=N[N-]N=N1)NCC1=NC=C2COCCC2=N1	REAL250004684923	0	35	-1.0	-43.07	301.47	-0.09	-43.16
O=C(CCC1=NN=N[N-]1)NCC1=NC=C2COCCC2=N1	REAL250004684923	1	35	-1.0	-43.05	301.53	-0.08	-43.13
COC1=CC=CC(C(CO)NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004684924	0	37	-1.0	-41.33	313.40	-0.36	-41.69
COC1=CC=CC(C(CO)NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004684924	1	37	-1.0	-41.34	313.46	-0.34	-41.68
O=C(CCC1=N[N-]N=N1)N1C2CCCC1CC(F)(F)C2	REAL250004684925	0	36	-1.0	-38.42	282.12	4.61	-33.81
O=C(CCC1=NN=N[N-]1)N1C2CCCC1CC(F)(F)C2	REAL250004684925	1	36	-1.0	-38.41	282.17	4.62	-33.79
CC(COCC1CC1)NC(=O)CCC1=N[N-]N=N1	REAL250004684926	0	36	-1.0	-39.17	303.75	2.25	-36.92
CC(COCC1CC1)NC(=O)CCC1=NN=N[N-]1	REAL250004684926	1	36	-1.0	-39.15	303.81	2.26	-36.89
CCCN1CC(NC(=O)CCC2=N[N-]N=N2)CC1=O	REAL250004684927	0	36	-1.0	-43.92	304.08	1.56	-42.36
CCCN1CC(NC(=O)CCC2=NN=N[N-]2)CC1=O	REAL250004684927	1	36	-1.0	-43.98	304.13	1.57	-42.41
CN(C)C(=O)N1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004684928	0	38	-1.0	-43.67	298.96	2.05	-41.62
CN(C)C(=O)N1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004684928	1	38	-1.0	-43.70	299.02	2.07	-41.63
COC(=O)C(CNC(=O)CCC1=N[N-]N=N1)CC1CC1	REAL250004684929	0	38	-1.0	-42.77	321.04	3.48	-39.29
COC(=O)C(CNC(=O)CCC1=NN=N[N-]1)CC1CC1	REAL250004684929	1	38	-1.0	-42.77	321.10	3.49	-39.28
CC1=CC=CC2=NC(CCNC(=O)CCC3=N[N-]N=N3)=CN21	REAL250004684930	0	38	-1.0	-48.85	326.00	4.43	-44.42
CC1=CC=CC2=NC(CCNC(=O)CCC3=NN=N[N-]3)=CN21	REAL250004684930	1	38	-1.0	-48.84	326.06	4.44	-44.40
CC1=CC=CC=C1[C@@H]1C[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004684931	0	36	-1.0	-40.49	303.02	4.63	-35.86
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COC(=O)[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@@H](C)O1	REAL250004685109	0	36	-1.0	-40.39	298.72	2.80	-37.59
COC(=O)[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@@H](C)O1	REAL250004685109	1	36	-1.0	-40.35	298.77	2.82	-37.53
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CC1CCCC(CNC(=O)CCC2=NN=N[N-]2)O1	REAL250004685188	1	36	-1.0	-39.57	287.13	1.28	-38.29
CC1=NOC(C23CC(C2)CN3C(=O)CCC2=N[N-]N=N2)=N1	REAL250004685189	0	35	-1.0	-47.49	297.70	2.34	-45.15
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CC1(C)CCCC(CO)(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004685190	1	42	-1.0	-40.09	307.56	1.35	-38.74
CC1(CCNC(=O)CCC2=N[N-]N=N2)CC1(F)F	REAL250004685191	0	32	-1.0	-39.94	279.57	2.50	-37.44
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COC(=O)C1=C(CNC(=O)CCC2=N[N-]N=N2)C=CO1	REAL250004685192	0	32	-1.0	-45.13	291.71	1.33	-43.80
COC(=O)C1=C(CNC(=O)CCC2=NN=N[N-]2)C=CO1	REAL250004685192	1	32	-1.0	-45.13	291.77	1.35	-43.78
NC(=O)C1=CSC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004685193	0	29	-1.0	-42.16	279.92	-3.47	-45.63
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CC(=O)NC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004685196	1	33	-1.0	-42.61	284.14	1.82	-40.79
NC(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)CCC1=NN=N[N-]1	REAL250004685197	0	41	-1.0	-46.50	329.69	-2.85	-49.35
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COC(=O)C1(OC)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004685200	1	36	-1.0	-41.72	300.41	1.84	-39.88
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CCCOC1=CN=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004685202	0	35	-1.0	-41.32	299.41	1.82	-39.50
CCCOC1=CN=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004685202	1	35	-1.0	-41.30	299.35	1.80	-39.50
COC(=O)N(C)CCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004685203	0	36	-1.0	-49.97	307.04	2.15	-47.82
COC(=O)N(C)CCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004685203	1	36	-1.0	-49.98	307.10	2.16	-47.82
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NC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)CCN1C1CC1	REAL250004685210	1	39	-1.0	-41.19	310.87	-1.65	-42.84
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CC1CN(C(=O)CCC2=N[N-]N=N2)CC1(C)CO	REAL250004685215	0	36	-1.0	-42.75	285.67	0.34	-42.41
CC1CN(C(=O)CCC2=NN=N[N-]2)CC1(C)CO	REAL250004685215	1	36	-1.0	-42.78	285.73	0.36	-42.42
CCOC(=O)C12CC(C1)CN2C(=O)CCC1=N[N-]N=N1	REAL250004685216	0	36	-1.0	-43.55	300.50	5.07	-38.48
CCOC(=O)C12CC(C1)CN2C(=O)CCC1=NN=N[N-]1	REAL250004685216	1	36	-1.0	-43.60	300.56	5.09	-38.51
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O=C(CCC1=NN=N[N-]1)NC(C(F)F)C1CCCCC1	REAL250004685217	1	38	-1.0	-40.89	306.67	4.16	-36.73
COC1=CN=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004685218	0	32	-1.0	-41.21	281.18	0.23	-40.98
COC1=CN=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004685218	1	32	-1.0	-41.21	281.24	0.25	-40.96
CCC(C)C1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004685219	0	38	-1.0	-39.49	310.44	5.14	-34.35
CCC(C)C1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004685219	1	38	-1.0	-39.51	310.50	5.15	-34.36
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CC1(C)CCC(C)(C)N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004685221	0	41	-1.0	-39.01	301.48	5.27	-33.74
CC1(C)CCC(C)(C)N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004685221	1	41	-1.0	-39.03	301.54	5.28	-33.75
COCC1CCCN1NC(=O)CCC1=N[N-]N=N1	REAL250004685222	0	35	-1.0	-42.04	290.85	0.75	-41.29
COCC1CCCN1NC(=O)CCC1=NN=N[N-]1	REAL250004685222	1	35	-1.0	-42.09	290.90	0.77	-41.32
O=C(CCC1=N[N-]N=N1)N1CC2=CC=C(O)C=C2C1	REAL250004685223	0	31	-1.0	-40.53	271.42	1.38	-39.15
O=C(CCC1=NN=N[N-]1)N1CC2=CC=C(O)C=C2C1	REAL250004685223	1	31	-1.0	-40.50	271.47	1.39	-39.11
CCCCC(CC)CCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004685224	0	49	-1.0	-39.63	373.10	7.36	-32.27
CCCCC(CC)CCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004685224	1	49	-1.0	-39.64	373.16	7.38	-32.26
CC1CN(C(=O)CCC2=N[N-]N=N2)CC(C)(C(F)F)O1	REAL250004685225	0	36	-1.0	-40.01	295.75	2.74	-37.27
CC1CN(C(=O)CCC2=NN=N[N-]2)CC(C)(C(F)F)O1	REAL250004685225	1	36	-1.0	-39.99	295.81	2.75	-37.24
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O=C(CCC1=NN=N[N-]1)NCC1CCN1C1CC1	REAL250004685226	1	35	-1.0	-39.53	285.15	-0.25	-39.78
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O=C(CCC1=NN=N[N-]1)N1CCC(CN2CCCC2=O)C1	REAL250004685227	1	40	-1.0	-47.99	324.96	3.72	-44.27
O=C(CCC1=N[N-]N=N1)N1CCC(CN2CCCC2=O)C1	REAL250004685228	0	40	-1.0	-48.01	324.90	3.70	-44.31
O=C(CCC1=NN=N[N-]1)N1CCC(CN2CCCC2=O)C1	REAL250004685228	1	40	-1.0	-47.99	324.96	3.72	-44.27
O=C(CCC1=N[N-]N=N1)N1CC[C@@H](OC2=CC=CC=C2)C1	REAL250004685229	0	37	-1.0	-41.36	308.06	4.50	-36.86
O=C(CCC1=NN=N[N-]1)N1CC[C@@H](OC2=CC=CC=C2)C1	REAL250004685229	1	37	-1.0	-41.30	308.12	4.51	-36.79
O=C(CCC1=N[N-]N=N1)NC1CCC(C2CCC2)CC1	REAL250004685230	0	42	-1.0	-38.74	323.12	5.38	-33.36
O=C(CCC1=NN=N[N-]1)NC1CCC(C2CCC2)CC1	REAL250004685230	1	42	-1.0	-38.78	323.17	5.40	-33.38
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O=C(CCC1=NN=N[N-]1)NC1CC2C3=CC=CC=C3CCC12	REAL250004685232	1	40	-1.0	-39.50	319.45	5.80	-33.70
CC(C)(C)O[C@H]1C[C@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004685233	0	39	-1.0	-41.60	315.08	2.23	-39.37
CC(C)(C)O[C@H]1C[C@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004685233	1	39	-1.0	-41.66	315.14	2.24	-39.42
NC(=O)C12CC(C1)CN2C(=O)CCC1=N[N-]N=N1	REAL250004685234	0	31	-1.0	-42.89	260.87	-0.32	-43.21
NC(=O)C12CC(C1)CN2C(=O)CCC1=NN=N[N-]1	REAL250004685234	1	31	-1.0	-42.93	260.93	-0.30	-43.23
C[C@@H]1OCCN(C(=O)CCC2=N[N-]N=N2)[C@@H]1C(F)(F)F	REAL250004685235	0	33	-1.0	-39.85	265.90	2.23	-37.62
C[C@@H]1OCCN(C(=O)CCC2=NN=N[N-]2)[C@@H]1C(F)(F)F	REAL250004685235	1	33	-1.0	-39.85	265.95	2.24	-37.61
O=C(CCC1=N[N-]N=N1)N1C2CCC1CC1(CC1(F)F)C2	REAL250004685236	0	37	-1.0	-38.95	293.53	5.08	-33.87
O=C(CCC1=NN=N[N-]1)N1C2CCC1CC1(CC1(F)F)C2	REAL250004685236	1	37	-1.0	-38.92	293.59	5.09	-33.83
O=C(CCC1=N[N-]N=N1)N1C2CCC1CC(F)(F)C2	REAL250004685237	0	33	-1.0	-38.34	265.73	3.97	-34.37
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CC1=CNC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C12	REAL250004685238	0	33	-1.0	-42.58	285.19	3.29	-39.29
CC1=CNC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C12	REAL250004685238	1	33	-1.0	-42.57	285.25	3.30	-39.27
CC1C2=CC=CC=C2OCCN1C(=O)CCC1=N[N-]N=N1	REAL250004685240	0	37	-1.0	-39.95	296.43	4.57	-35.38
CC1C2=CC=CC=C2OCCN1C(=O)CCC1=NN=N[N-]1	REAL250004685240	1	37	-1.0	-39.90	296.49	4.58	-35.32
O=C(CCC1=N[N-]N=N1)N1CC2(CCC2)C1C1=CC=NC=C1	REAL250004685242	0	39	-1.0	-41.80	323.67	5.21	-36.59
O=C(CCC1=NN=N[N-]1)N1CC2(CCC2)C1C1=CC=NC=C1	REAL250004685242	1	39	-1.0	-41.81	323.73	5.23	-36.58
CC1=CC(=O)NC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C12	REAL250004685243	0	35	-1.0	-43.71	302.82	2.24	-41.47
CC1=CC(=O)NC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C12	REAL250004685243	1	35	-1.0	-43.69	302.87	2.26	-41.43
COC1=NOC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004685244	0	29	-1.0	-40.13	265.51	-1.72	-41.85
COC1=NOC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004685244	1	29	-1.0	-40.17	265.57	-1.71	-41.88
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CC1(C)CNC(=O)C1NC(=O)CCC1=N[N-]N=N1	REAL250004685246	0	33	-1.0	-48.63	275.51	-1.10	-49.73
CC1(C)CNC(=O)C1NC(=O)CCC1=NN=N[N-]1	REAL250004685246	1	33	-1.0	-48.65	275.57	-1.08	-49.73
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O=C(CCC1=NN=N[N-]1)N1CCCC1C1=NC=CC=N1	REAL250004685247	1	34	-1.0	-45.65	290.38	2.87	-42.78
CC1(CO)CC(O)CN1C(=O)CCC1=N[N-]N=N1	REAL250004685249	0	34	-1.0	-42.50	274.18	-1.69	-44.19
CC1(CO)CC(O)CN1C(=O)CCC1=NN=N[N-]1	REAL250004685249	1	34	-1.0	-42.52	274.23	-1.68	-44.20
O=C(CCC1=NN=N[N-]1)N1CCOC(CN2C=CN=N2)C1	REAL250004685250	0	36	-1.0	-47.65	303.74	0.94	-46.71
O=C(CCC1=N[N-]N=N1)N1CCOC(CN2C=CN=N2)C1	REAL250004685250	1	36	-1.0	-47.66	303.69	0.93	-46.73
CC1=NC(C2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2)=CO1	REAL250004685251	0	35	-1.0	-46.52	308.22	1.63	-44.89
CC1=NC(C2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2)=CO1	REAL250004685251	1	35	-1.0	-46.52	308.16	1.61	-44.91
CC1C(=O)N(NC(=O)CCC2=N[N-]N=N2)C(=O)N1C	REAL250004685252	0	31	-1.0	-49.40	280.30	0.37	-49.03
CC1C(=O)N(NC(=O)CCC2=NN=N[N-]2)C(=O)N1C	REAL250004685252	1	31	-1.0	-49.39	280.36	0.38	-49.01
CC(C)(C)N1CC(CNC(=O)CCC2=N[N-]N=N2)CC1=O	REAL250004685254	0	42	-1.0	-46.77	335.78	2.55	-44.22
CC(C)(C)N1CC(CNC(=O)CCC2=NN=N[N-]2)CC1=O	REAL250004685254	1	42	-1.0	-46.79	335.84	2.57	-44.22
C#CC(NC(=O)CCC1=N[N-]N=N1)C1CCOCC1	REAL250004685255	0	35	-1.0	-40.94	295.84	1.97	-38.97
C#CC(NC(=O)CCC1=NN=N[N-]1)C1CCOCC1	REAL250004685255	1	35	-1.0	-40.93	295.90	1.98	-38.95
CN1C=C(C2=CC=CC(NC(=O)CCC3=N[N-]N=N3)=C2)N=N1	REAL250004685256	0	35	-1.0	-55.87	307.89	2.70	-53.17
CN1C=C(C2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C2)N=N1	REAL250004685256	1	35	-1.0	-55.90	307.95	2.71	-53.19
CC(C)C1=NC(CNC(=O)CCC2=N[N-]N=N2)=CS1	REAL250004685257	0	34	-1.0	-40.59	305.35	1.71	-38.88
CC(C)C1=NC(CNC(=O)CCC2=NN=N[N-]2)=CS1	REAL250004685257	1	34	-1.0	-40.58	305.41	1.72	-38.86
O=C(CCC1=NN=N[N-]1)NC1=CN2C=CN=C2N=C1	REAL250004685258	0	28	-1.0	-47.12	255.92	3.68	-43.44
O=C(CCC1=N[N-]N=N1)NC1=CN2C=CN=C2N=C1	REAL250004685258	1	28	-1.0	-47.10	255.86	3.66	-43.44
COC1(OC)CCOCC1NC(=O)CCC1=N[N-]N=N1	REAL250004685259	0	38	-1.0	-39.93	298.55	0.01	-39.92
COC1(OC)CCOCC1NC(=O)CCC1=NN=N[N-]1	REAL250004685259	1	38	-1.0	-39.91	298.60	0.03	-39.88
O=C(CCC1=NN=N[N-]1)NC1=CC=CC=C1C1=NC=CO1	REAL250004685260	0	32	-1.0	-43.36	283.08	2.20	-41.16
O=C(CCC1=N[N-]N=N1)NC1=CC=CC=C1C1=NC=CO1	REAL250004685260	1	32	-1.0	-43.36	283.02	2.19	-41.17
CSCC[C@H](NC(=O)C1=NOC(C)=C1)C1=N[N-]N=N1	REAL250004685261	0	32	-1.0	-45.64	298.18	2.17	-43.47
CSCC[C@H](NC(=O)C1=NOC(C)=C1)C1=NN=N[N-]1	REAL250004685261	1	32	-1.0	-45.66	298.23	2.19	-43.47
CSCC[C@H](NC(=O)C1=CC=CC(F)=C1)C1=N[N-]N=N1	REAL250004685262	0	33	-1.0	-47.21	303.95	4.14	-43.07
CSCC[C@H](NC(=O)C1=CC=CC(F)=C1)C1=NN=N[N-]1	REAL250004685262	1	33	-1.0	-47.24	304.00	4.16	-43.08
CSCC[C@H](NC(=O)C1=CC=CC(C)=C1)C1=N[N-]N=N1	REAL250004685263	0	36	-1.0	-47.41	318.94	4.74	-42.67
CSCC[C@H](NC(=O)C1=CC=CC(C)=C1)C1=NN=N[N-]1	REAL250004685263	1	36	-1.0	-47.41	319.00	4.76	-42.65
CCOCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685264	0	33	-1.0	-48.32	296.72	2.10	-46.22
CCOCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685264	1	33	-1.0	-48.31	296.78	2.12	-46.19
CSCC[C@H](NC(=O)C1=CC=CC=N1)C1=NN=N[N-]1	REAL250004685265	0	32	-1.0	-47.83	294.80	2.39	-45.44
CSCC[C@H](NC(=O)C1=CC=CC=N1)C1=N[N-]N=N1	REAL250004685265	1	32	-1.0	-47.84	294.74	2.37	-45.47
CSCC[C@H](NC(=O)C1CC2C=CC1C2)C1=N[N-]N=N1	REAL250004685266	0	38	-1.0	-46.15	320.61	4.51	-41.64
CSCC[C@H](NC(=O)C1CC2C=CC1C2)C1=NN=N[N-]1	REAL250004685266	1	38	-1.0	-46.11	320.65	4.53	-41.58
CSCC[C@H](NC(=O)C=C(C)C)C1=N[N-]N=N1	REAL250004685267	0	33	-1.0	-45.14	291.83	3.09	-42.05
CSCC[C@H](NC(=O)C=C(C)C)C1=NN=N[N-]1	REAL250004685267	1	33	-1.0	-45.15	291.89	3.10	-42.05
CSCC[C@H](NC(=O)C1=COCCO1)C1=N[N-]N=N1	REAL250004685268	0	33	-1.0	-49.56	295.70	1.72	-47.84
CSCC[C@H](NC(=O)C1=COCCO1)C1=NN=N[N-]1	REAL250004685268	1	33	-1.0	-49.53	295.75	1.73	-47.80
CSCC[C@H](NC(=O)C1=CNC(=O)C=C1)C1=N[N-]N=N1	REAL250004685269	0	33	-1.0	-45.86	302.15	1.03	-44.83
CSCC[C@H](NC(=O)C1=CNC(=O)C=C1)C1=NN=N[N-]1	REAL250004685269	1	33	-1.0	-45.89	302.20	1.04	-44.85
CSCC[C@H](NC(=O)C1=CC=CC=C1)C1=N[N-]N=N1	REAL250004685270	0	33	-1.0	-47.10	297.54	4.08	-43.02
CSCC[C@H](NC(=O)C1=CC=CC=C1)C1=NN=N[N-]1	REAL250004685270	1	33	-1.0	-47.17	297.59	4.09	-43.08
CSCC[C@H](NC(=O)CC(C)C)C1=N[N-]N=N1	REAL250004685271	0	35	-1.0	-44.97	300.37	3.14	-41.83
CSCC[C@H](NC(=O)CC(C)C)C1=NN=N[N-]1	REAL250004685271	1	35	-1.0	-45.01	300.43	3.15	-41.86
CSCC[C@H](NC(=O)C1CCCCC1)C1=N[N-]N=N1	REAL250004685272	0	39	-1.0	-46.06	323.34	4.33	-41.73
CSCC[C@H](NC(=O)C1CCCCC1)C1=NN=N[N-]1	REAL250004685272	1	39	-1.0	-46.07	323.40	4.35	-41.72
CSCC[C@H](NC(=O)CCNC(C)=O)C1=N[N-]N=N1	REAL250004685273	0	36	-1.0	-54.78	322.65	0.10	-54.68
CSCC[C@H](NC(=O)CCNC(C)=O)C1=NN=N[N-]1	REAL250004685273	1	36	-1.0	-54.77	322.71	0.11	-54.66
CSCC[C@H](NC(=O)CCC(C)C)C1=N[N-]N=N1	REAL250004685274	0	38	-1.0	-45.38	322.71	3.83	-41.55
CSCC[C@H](NC(=O)CCC(C)C)C1=NN=N[N-]1	REAL250004685274	1	38	-1.0	-45.36	322.77	3.85	-41.51
CSCC[C@H](NC(=O)C1CCCO1)C1=N[N-]N=N1	REAL250004685275	0	34	-1.0	-48.75	298.28	2.36	-46.39
CSCC[C@H](NC(=O)C1CCCO1)C1=NN=N[N-]1	REAL250004685275	1	34	-1.0	-48.80	298.34	2.38	-46.42
CSCC[C@H](NC(=O)CSC)C1=N[N-]N=N1	REAL250004685276	0	30	-1.0	-47.09	285.21	2.20	-44.89
CSCC[C@H](NC(=O)CSC)C1=NN=N[N-]1	REAL250004685276	1	30	-1.0	-47.10	285.27	2.22	-44.88
CSCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685277	0	33	-1.0	-43.62	306.88	3.02	-40.60
CSCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685277	1	33	-1.0	-43.64	306.94	3.03	-40.61
CSCC[C@H](NC(=O)C1=CC=[N+]([O-])C=C1)C1=N[N-]N=N1	REAL250004685278	0	33	-1.0	-50.47	304.97	2.71	-47.76
CSCC[C@H](NC(=O)C1=CC=[N+]([O-])C=C1)C1=NN=N[N-]1	REAL250004685278	1	33	-1.0	-50.51	305.03	2.73	-47.78
CSCC[C@H](NC(=O)C1=CC=C(C)O1)C1=N[N-]N=N1	REAL250004685279	0	33	-1.0	-45.80	303.68	2.92	-42.88
CSCC[C@H](NC(=O)C1=CC=C(C)O1)C1=NN=N[N-]1	REAL250004685279	1	33	-1.0	-45.81	303.73	2.94	-42.87
CSCC[C@H](NC(=O)CC1CCCCC1)C1=N[N-]N=N1	REAL250004685280	0	42	-1.0	-45.92	342.00	5.04	-40.88
CSCC[C@H](NC(=O)CC1CCCCC1)C1=NN=N[N-]1	REAL250004685280	1	42	-1.0	-45.93	342.05	5.05	-40.88
CSCC[C@H](NC(=O)C(C)NC(C)=O)C1=N[N-]N=N1	REAL250004685281	0	36	-1.0	-43.30	320.37	0.31	-42.99
CSCC[C@H](NC(=O)C(C)NC(C)=O)C1=NN=N[N-]1	REAL250004685281	1	36	-1.0	-43.35	320.43	0.32	-43.03
CSCC[C@H](NC(=O)C(C)NC(N)=O)C1=N[N-]N=N1	REAL250004685282	0	35	-1.0	-43.90	313.31	-2.47	-46.37
CSCC[C@H](NC(=O)C(C)NC(N)=O)C1=NN=N[N-]1	REAL250004685282	1	35	-1.0	-43.92	313.36	-2.46	-46.38
CSCC[C@H](NC(=O)C1=NNC(=O)C=C1)C1=N[N-]N=N1	REAL250004685283	0	32	-1.0	-42.72	299.41	-0.41	-43.13
CSCC[C@H](NC(=O)C1=NNC(=O)C=C1)C1=NN=N[N-]1	REAL250004685283	1	32	-1.0	-42.74	299.46	-0.40	-43.14
CSCC[C@H](NC(=O)CCC(C)=O)C1=N[N-]N=N1	REAL250004685284	0	34	-1.0	-44.81	306.85	2.46	-42.35
CSCC[C@H](NC(=O)CCC(C)=O)C1=NN=N[N-]1	REAL250004685284	1	34	-1.0	-44.79	306.91	2.47	-42.32
CSCC[C@H](NC(=O)C1=CC=CS1)C1=N[N-]N=N1	REAL250004685285	0	30	-1.0	-45.74	289.68	3.09	-42.65
CSCC[C@H](NC(=O)C1=CC=CS1)C1=NN=N[N-]1	REAL250004685285	1	30	-1.0	-45.72	289.74	3.10	-42.62
CSCC[C@H](NC(=O)C1=CN=C(C)C=N1)C1=N[N-]N=N1	REAL250004685286	0	34	-1.0	-46.35	311.17	1.11	-45.24
CSCC[C@H](NC(=O)C1=CN=C(C)C=N1)C1=NN=N[N-]1	REAL250004685286	1	34	-1.0	-46.37	311.23	1.13	-45.24
CSCC[C@H](NC(=O)CC1=CSC=C1)C1=N[N-]N=N1	REAL250004685287	0	33	-1.0	-46.14	312.14	3.70	-42.44
CSCC[C@H](NC(=O)CC1=CSC=C1)C1=NN=N[N-]1	REAL250004685287	1	33	-1.0	-46.15	312.19	3.71	-42.44
CSCC[C@H](NC(=O)C1=CC=C(C)C=C1)C1=N[N-]N=N1	REAL250004685288	0	36	-1.0	-46.97	318.93	4.75	-42.22
CSCC[C@H](NC(=O)C1=CC=C(C)C=C1)C1=NN=N[N-]1	REAL250004685288	1	36	-1.0	-46.96	318.99	4.77	-42.19
CSCC[C@H](NC(=O)C1=CC=CO1)C1=N[N-]N=N1	REAL250004685289	0	30	-1.0	-46.06	281.76	2.10	-43.96
CSCC[C@H](NC(=O)C1=CC=CO1)C1=NN=N[N-]1	REAL250004685289	1	30	-1.0	-46.08	281.82	2.12	-43.96
CSCC[C@H](NC(=O)CNC(C)=O)C1=N[N-]N=N1	REAL250004685290	0	33	-1.0	-44.55	300.83	-0.54	-45.09
CSCC[C@H](NC(=O)CNC(C)=O)C1=NN=N[N-]1	REAL250004685290	1	33	-1.0	-44.54	300.88	-0.52	-45.06
CSCC[C@H](NC(=O)C1=C(C)C=CS1)C1=N[N-]N=N1	REAL250004685291	0	33	-1.0	-45.41	306.58	3.77	-41.64
CSCC[C@H](NC(=O)C1=C(C)C=CS1)C1=NN=N[N-]1	REAL250004685291	1	33	-1.0	-45.40	306.64	3.78	-41.62
CSCC[C@H](NC(=O)C1=CC=C(C)S1)C1=N[N-]N=N1	REAL250004685292	0	33	-1.0	-45.86	311.51	3.87	-41.99
CSCC[C@H](NC(=O)C1=CC=C(C)S1)C1=NN=N[N-]1	REAL250004685292	1	33	-1.0	-45.84	311.56	3.89	-41.95
CSCC[C@H](NC(=O)C(F)F)C1=NN=N[N-]1	REAL250004685293	0	26	-1.0	-46.30	254.53	1.27	-45.03
CSCC[C@H](NC(=O)C(F)F)C1=N[N-]N=N1	REAL250004685293	1	26	-1.0	-46.31	254.47	1.25	-45.06
CSCC[C@H](NC(=O)C=CC1=CC=CO1)C1=N[N-]N=N1	REAL250004685294	0	34	-1.0	-46.80	314.69	3.48	-43.32
CSCC[C@H](NC(=O)C=CC1=CC=CO1)C1=NN=N[N-]1	REAL250004685294	1	34	-1.0	-46.83	314.75	3.50	-43.33
CSCC[C@H](NC(=O)C1=CC=CC=C1F)C1=N[N-]N=N1	REAL250004685295	0	33	-1.0	-51.45	302.09	4.15	-47.30
CSCC[C@H](NC(=O)C1=CC=CC=C1F)C1=NN=N[N-]1	REAL250004685295	1	33	-1.0	-51.44	302.15	4.17	-47.27
CSCC[C@H](NC(=O)C1CCC(=O)N1)C1=N[N-]N=N1	REAL250004685296	0	34	-1.0	-51.94	304.45	-0.32	-52.26
CSCC[C@H](NC(=O)C1CCC(=O)N1)C1=NN=N[N-]1	REAL250004685296	1	34	-1.0	-51.97	304.51	-0.30	-52.27
CSCC[C@H](NC(=O)C1CC1C)C1=N[N-]N=N1	REAL250004685297	0	33	-1.0	-45.65	294.04	3.22	-42.43
CSCC[C@H](NC(=O)C1CC1C)C1=NN=N[N-]1	REAL250004685297	1	33	-1.0	-45.67	294.10	3.23	-42.44
CC=CC=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685298	0	34	-1.0	-45.88	310.88	3.82	-42.06
CC=CC=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685298	1	34	-1.0	-45.91	310.94	3.84	-42.07
CSCC[C@H](NC(=O)C1=CC=C[N+]([O-])=C1)C1=N[N-]N=N1	REAL250004685299	0	33	-1.0	-59.11	304.80	2.69	-56.42
CSCC[C@H](NC(=O)C1=CC=C[N+]([O-])=C1)C1=NN=N[N-]1	REAL250004685299	1	33	-1.0	-59.14	304.86	2.71	-56.43
CSCC[C@H](NC(=O)C1CCC1)C1=N[N-]N=N1	REAL250004685300	0	33	-1.0	-46.34	288.88	3.06	-43.28
CSCC[C@H](NC(=O)C1CCC1)C1=NN=N[N-]1	REAL250004685300	1	33	-1.0	-46.35	288.93	3.08	-43.27
CSCC[C@H](NC(=O)C1CCCC1)C1=N[N-]N=N1	REAL250004685301	0	36	-1.0	-46.25	305.93	3.65	-42.60
CSCC[C@H](NC(=O)C1CCCC1)C1=NN=N[N-]1	REAL250004685301	1	36	-1.0	-46.23	305.98	3.67	-42.56
CSCC[C@H](NC(=O)C1=CC=CC=C1C)C1=N[N-]N=N1	REAL250004685302	0	36	-1.0	-46.46	313.58	4.76	-41.70
CSCC[C@H](NC(=O)C1=CC=CC=C1C)C1=NN=N[N-]1	REAL250004685302	1	36	-1.0	-46.48	313.64	4.77	-41.71
CSCC[C@H](NC(=O)CCC1CCCC1)C1=N[N-]N=N1	REAL250004685303	0	42	-1.0	-45.62	347.85	5.16	-40.46
CSCC[C@H](NC(=O)CCC1CCCC1)C1=NN=N[N-]1	REAL250004685303	1	42	-1.0	-45.63	347.91	5.17	-40.46
CSCC[C@H](NC(=O)C1=CC=NC=C1)C1=NN=N[N-]1	REAL250004685304	0	32	-1.0	-44.94	292.77	2.33	-42.61
CSCC[C@H](NC(=O)C1=CC=NC=C1)C1=N[N-]N=N1	REAL250004685304	1	32	-1.0	-44.97	292.71	2.31	-42.66
CSCC[C@H](NC(=O)C1=CC=C(F)C=C1)C1=N[N-]N=N1	REAL250004685305	0	33	-1.0	-44.15	303.93	4.16	-39.99
CSCC[C@H](NC(=O)C1=CC=C(F)C=C1)C1=NN=N[N-]1	REAL250004685305	1	33	-1.0	-44.12	303.99	4.17	-39.95
CSCC[C@H](NC(=O)C1=CC=CN=C1)C1=NN=N[N-]1	REAL250004685306	0	32	-1.0	-45.67	292.57	2.33	-43.34
CSCC[C@H](NC(=O)C1=CC=CN=C1)C1=N[N-]N=N1	REAL250004685306	1	32	-1.0	-45.62	292.52	2.31	-43.31
CSCC[C@H](NC(=O)CC1=CC=CS1)C1=N[N-]N=N1	REAL250004685307	0	33	-1.0	-45.54	312.38	3.87	-41.67
CSCC[C@H](NC(=O)CC1=CC=CS1)C1=NN=N[N-]1	REAL250004685307	1	33	-1.0	-45.56	312.44	3.89	-41.67
CSCC[C@H](NC(=O)C1CCOCC1)C1=N[N-]N=N1	REAL250004685308	0	37	-1.0	-47.58	314.46	1.92	-45.66
CSCC[C@H](NC(=O)C1CCOCC1)C1=NN=N[N-]1	REAL250004685308	1	37	-1.0	-47.60	314.52	1.94	-45.66
CSCC[C@H](NC(=O)CC1C=CCC1)C1=N[N-]N=N1	REAL250004685309	0	37	-1.0	-45.63	317.73	4.31	-41.32
CSCC[C@H](NC(=O)CC1C=CCC1)C1=NN=N[N-]1	REAL250004685309	1	37	-1.0	-45.56	317.79	4.32	-41.24
CSCC[C@H](NC(=O)C1=C(C)OC=C1)C1=N[N-]N=N1	REAL250004685310	0	33	-1.0	-45.87	299.20	2.86	-43.01
CSCC[C@H](NC(=O)C1=C(C)OC=C1)C1=NN=N[N-]1	REAL250004685310	1	33	-1.0	-45.89	299.26	2.87	-43.02
CSCC[C@H](NC(=O)C1=CSC=C1)C1=N[N-]N=N1	REAL250004685311	0	30	-1.0	-46.73	288.87	3.00	-43.73
CSCC[C@H](NC(=O)C1=CSC=C1)C1=NN=N[N-]1	REAL250004685311	1	30	-1.0	-46.70	288.93	3.02	-43.68
CSCC[C@H](NC(=O)CN1CCCC1=O)C1=N[N-]N=N1	REAL250004685312	0	37	-1.0	-57.80	327.18	2.45	-55.35
CSCC[C@H](NC(=O)CN1CCCC1=O)C1=NN=N[N-]1	REAL250004685312	1	37	-1.0	-57.83	327.23	2.46	-55.37
CSCC[C@H](NC(=O)CCCC(C)=O)C1=N[N-]N=N1	REAL250004685313	0	37	-1.0	-54.84	328.35	3.24	-51.60
CSCC[C@H](NC(=O)CCCC(C)=O)C1=NN=N[N-]1	REAL250004685313	1	37	-1.0	-54.83	328.40	3.25	-51.58
CSCC[C@H](NC(=O)CN1C=NN=N1)C1=NN=N[N-]1	REAL250004685314	0	31	-1.0	-55.30	291.01	1.35	-53.95
CSCC[C@H](NC(=O)CN1C=NN=N1)C1=N[N-]N=N1	REAL250004685314	1	31	-1.0	-55.30	290.96	1.33	-53.97
CSCC[C@H](NC(=O)C1=CC(C)=NO1)C1=N[N-]N=N1	REAL250004685315	0	32	-1.0	-42.13	298.20	2.11	-40.02
CSCC[C@H](NC(=O)C1=CC(C)=NO1)C1=NN=N[N-]1	REAL250004685315	1	32	-1.0	-42.21	298.26	2.12	-40.09
CSCC[C@H](NC(=O)C1=C(C)ON=C1C)C1=N[N-]N=N1	REAL250004685316	0	35	-1.0	-45.18	320.87	2.90	-42.28
CSCC[C@H](NC(=O)C1=C(C)ON=C1C)C1=NN=N[N-]1	REAL250004685316	1	35	-1.0	-45.22	320.92	2.91	-42.31
CSCC[C@H](NC(=O)C1=CN(C)N=C1)C1=NN=N[N-]1	REAL250004685317	0	33	-1.0	-47.33	302.63	1.84	-45.49
CSCC[C@H](NC(=O)C1=CN(C)N=C1)C1=N[N-]N=N1	REAL250004685317	1	33	-1.0	-47.29	302.58	1.83	-45.46
CSCC[C@H](NC(=O)CCNC(N)=O)C1=N[N-]N=N1	REAL250004685318	0	35	-1.0	-55.10	315.88	-2.70	-57.80
CSCC[C@H](NC(=O)CCNC(N)=O)C1=NN=N[N-]1	REAL250004685318	1	35	-1.0	-55.14	315.93	-2.69	-57.83
CSCC[C@H](NC(=O)C1=C(C)N=NS1)C1=N[N-]N=N1	REAL250004685319	0	31	-1.0	-41.21	297.75	1.28	-39.93
CSCC[C@H](NC(=O)C1=C(C)N=NS1)C1=NN=N[N-]1	REAL250004685319	1	31	-1.0	-41.17	297.81	1.29	-39.88
CSCC[C@H](NC(=O)C1=CC=C(C)N1C)C1=N[N-]N=N1	REAL250004685320	0	37	-1.0	-46.89	323.18	4.02	-42.87
CSCC[C@H](NC(=O)C1=CC=C(C)N1C)C1=NN=N[N-]1	REAL250004685320	1	37	-1.0	-46.90	323.24	4.04	-42.86
CSCC[C@H](NC(=O)C1=C(C)C=CO1)C1=N[N-]N=N1	REAL250004685321	0	33	-1.0	-46.12	299.65	2.78	-43.34
CSCC[C@H](NC(=O)C1=C(C)C=CO1)C1=NN=N[N-]1	REAL250004685321	1	33	-1.0	-46.17	299.70	2.80	-43.37
CSCC[C@H](NC(=O)C1=COC=C1)C1=N[N-]N=N1	REAL250004685322	0	30	-1.0	-48.55	280.92	2.05	-46.50
CSCC[C@H](NC(=O)C1=COC=C1)C1=NN=N[N-]1	REAL250004685322	1	30	-1.0	-48.57	280.98	2.07	-46.50
CSCC[C@H](NC(=O)C1CC=CCC1)C1=N[N-]N=N1	REAL250004685323	0	37	-1.0	-44.65	315.58	4.24	-40.41
CSCC[C@H](NC(=O)C1CC=CCC1)C1=NN=N[N-]1	REAL250004685323	1	37	-1.0	-44.68	315.63	4.25	-40.43
CSCC[C@H](NC(=O)CCC1=CC=CO1)C1=N[N-]N=N1	REAL250004685324	0	36	-1.0	-46.37	324.30	3.68	-42.69
CSCC[C@H](NC(=O)CCC1=CC=CO1)C1=NN=N[N-]1	REAL250004685324	1	36	-1.0	-46.39	324.36	3.70	-42.69
CSCC[C@H](NC(=O)C1=CC=CN1)C1=N[N-]N=N1	REAL250004685325	0	31	-1.0	-48.04	284.65	1.88	-46.16
CSCC[C@H](NC(=O)C1=CC=CN1)C1=NN=N[N-]1	REAL250004685325	1	31	-1.0	-47.99	284.70	1.89	-46.10
CSCC[C@H](NC(=O)C1(C#N)CCCC1)C1=N[N-]N=N1	REAL250004685326	0	37	-1.0	-46.99	325.02	3.74	-43.25
CSCC[C@H](NC(=O)C1(C#N)CCCC1)C1=NN=N[N-]1	REAL250004685326	1	37	-1.0	-46.98	325.08	3.76	-43.22
CSCC[C@H](NC(=O)C1=CN=CC=N1)C1=NN=N[N-]1	REAL250004685327	0	31	-1.0	-46.60	289.59	0.52	-46.08
CSCC[C@H](NC(=O)C1=CN=CC=N1)C1=N[N-]N=N1	REAL250004685327	1	31	-1.0	-46.62	289.53	0.50	-46.12
CSCC[C@H](NC(=O)CN1C=CC=N1)C1=NN=N[N-]1	REAL250004685328	0	33	-1.0	-50.70	302.43	2.22	-48.48
CSCC[C@H](NC(=O)CN1C=CC=N1)C1=N[N-]N=N1	REAL250004685328	1	33	-1.0	-50.65	302.37	2.21	-48.44
CSCC[C@H](NC(=O)CC1CCCC1)C1=N[N-]N=N1	REAL250004685329	0	39	-1.0	-45.90	325.43	4.41	-41.49
CSCC[C@H](NC(=O)CC1CCCC1)C1=NN=N[N-]1	REAL250004685329	1	39	-1.0	-45.91	325.49	4.43	-41.48
CSCC[C@H](NC(=O)C1=C(C)OC(C)=C1)C1=N[N-]N=N1	REAL250004685330	0	36	-1.0	-45.56	321.11	3.69	-41.87
CSCC[C@H](NC(=O)C1=C(C)OC(C)=C1)C1=NN=N[N-]1	REAL250004685330	1	36	-1.0	-45.54	321.16	3.70	-41.84
CCC1=CC=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)O1	REAL250004685331	0	36	-1.0	-45.58	325.16	3.71	-41.87
CCC1=CC=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)O1	REAL250004685331	1	36	-1.0	-45.60	325.22	3.72	-41.88
CSCC[C@H](NC(=O)C1CC2CCC1C2)C1=N[N-]N=N1	REAL250004685332	0	40	-1.0	-45.72	327.98	4.62	-41.10
CSCC[C@H](NC(=O)C1CC2CCC1C2)C1=NN=N[N-]1	REAL250004685332	1	40	-1.0	-45.70	328.03	4.63	-41.07
CSCC[C@H](NC(=O)C(C)(C)C)C1=N[N-]N=N1	REAL250004685333	0	35	-1.0	-45.76	300.58	3.00	-42.76
CSCC[C@H](NC(=O)C(C)(C)C)C1=NN=N[N-]1	REAL250004685333	1	35	-1.0	-45.74	300.64	3.02	-42.72
CSCC[C@H](NC(=O)CC1=CC=NC=C1)C1=N[N-]N=N1	REAL250004685334	0	35	-1.0	-47.55	317.04	2.99	-44.56
CSCC[C@H](NC(=O)CC1=CC=NC=C1)C1=NN=N[N-]1	REAL250004685334	1	35	-1.0	-47.57	317.09	3.01	-44.56
CSCC[C@H](NC(=O)C1=CC=C(C)N=C1)C1=N[N-]N=N1	REAL250004685335	0	35	-1.0	-45.67	314.12	2.92	-42.75
CSCC[C@H](NC(=O)C1=CC=C(C)N=C1)C1=NN=N[N-]1	REAL250004685335	1	35	-1.0	-45.68	314.18	2.94	-42.74
CSCC[C@H](NC(=O)C1=CC=CN1C)C1=N[N-]N=N1	REAL250004685336	0	34	-1.0	-45.94	302.44	3.52	-42.42
CSCC[C@H](NC(=O)C1=CC=CN1C)C1=NN=N[N-]1	REAL250004685336	1	34	-1.0	-45.94	302.49	3.54	-42.40
CCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685337	0	35	-1.0	-45.38	305.14	3.32	-42.06
CCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685337	1	35	-1.0	-45.36	305.20	3.34	-42.02
CSCC[C@H](NC(=O)C1=C(C)N(C)N=C1)C1=N[N-]N=N1	REAL250004685338	0	36	-1.0	-47.37	318.11	2.31	-45.06
CSCC[C@H](NC(=O)C1=C(C)N(C)N=C1)C1=NN=N[N-]1	REAL250004685338	1	36	-1.0	-47.35	318.16	2.33	-45.02
CCCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685339	0	38	-1.0	-45.27	326.64	4.11	-41.16
CCCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685339	1	38	-1.0	-45.27	326.70	4.12	-41.15
CSCC[C@H](NC(=O)CC(C)(C)C)C1=N[N-]N=N1	REAL250004685340	0	38	-1.0	-44.33	315.34	3.67	-40.66
CSCC[C@H](NC(=O)CC(C)(C)C)C1=NN=N[N-]1	REAL250004685340	1	38	-1.0	-44.34	315.40	3.68	-40.66
CSCC[C@H](NC(=O)CCN1C=NC=N1)C1=NN=N[N-]1	REAL250004685341	0	35	-1.0	-47.22	319.35	4.19	-43.03
CSCC[C@H](NC(=O)CCN1C=NC=N1)C1=N[N-]N=N1	REAL250004685341	1	35	-1.0	-47.21	319.29	4.17	-43.04
CSCC[C@H](NC(=O)CNC(=O)C1CC1)C1=N[N-]N=N1	REAL250004685342	0	37	-1.0	-44.31	331.63	1.05	-43.26
CSCC[C@H](NC(=O)CNC(=O)C1CC1)C1=NN=N[N-]1	REAL250004685342	1	37	-1.0	-44.34	331.69	1.07	-43.27
CCCCCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685343	0	44	-1.0	-45.32	369.64	5.67	-39.65
CCCCCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685343	1	44	-1.0	-45.27	369.69	5.68	-39.59
CCCCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685344	0	41	-1.0	-45.35	348.14	4.89	-40.46
CCCCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685344	1	41	-1.0	-45.34	348.20	4.90	-40.44
CSCC[C@H](NC(=O)CCN1C=CC=N1)C1=NN=N[N-]1	REAL250004685345	0	36	-1.0	-46.77	324.61	2.75	-44.02
CSCC[C@H](NC(=O)CCN1C=CC=N1)C1=N[N-]N=N1	REAL250004685345	1	36	-1.0	-46.78	324.55	2.73	-44.05
CSCC[C@H](NC(=O)C1=CC=CNC1=O)C1=N[N-]N=N1	REAL250004685346	0	33	-1.0	-60.15	299.80	1.32	-58.83
CSCC[C@H](NC(=O)C1=CC=CNC1=O)C1=NN=N[N-]1	REAL250004685346	1	33	-1.0	-60.16	299.85	1.33	-58.83
CSCC[C@H](NC(=O)CSC(C)C)C1=N[N-]N=N1	REAL250004685347	0	36	-1.0	-46.83	324.95	3.73	-43.10
CSCC[C@H](NC(=O)CSC(C)C)C1=NN=N[N-]1	REAL250004685347	1	36	-1.0	-46.85	325.01	3.74	-43.11
CSCC[C@H](NC(=O)C1=CC=CC(C)=N1)C1=N[N-]N=N1	REAL250004685348	0	35	-1.0	-47.79	316.35	2.96	-44.83
CSCC[C@H](NC(=O)C1=CC=CC(C)=N1)C1=NN=N[N-]1	REAL250004685348	1	35	-1.0	-47.82	316.41	2.98	-44.84
CSCC[C@H](NC(=O)C1=CC=CC=C1O)C1=N[N-]N=N1	REAL250004685349	0	34	-1.0	-49.93	306.37	2.61	-47.32
CSCC[C@H](NC(=O)C1=CC=CC=C1O)C1=NN=N[N-]1	REAL250004685349	1	34	-1.0	-49.97	306.43	2.63	-47.34
CCC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685350	0	35	-1.0	-45.64	299.82	3.09	-42.55
CCC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685350	1	35	-1.0	-45.66	299.88	3.10	-42.56
CSCC[C@H](NC(=O)CSCC#N)C1=N[N-]N=N1	REAL250004685351	0	31	-1.0	-52.51	306.02	2.84	-49.67
CSCC[C@H](NC(=O)CSCC#N)C1=NN=N[N-]1	REAL250004685351	1	31	-1.0	-52.51	306.07	2.86	-49.65
CSCC[C@H](NC(=O)C(C)N1C=CC=N1)C1=NN=N[N-]1	REAL250004685352	0	36	-1.0	-47.06	320.94	2.68	-44.38
CSCC[C@H](NC(=O)C(C)N1C=CC=N1)C1=N[N-]N=N1	REAL250004685352	1	36	-1.0	-47.09	320.88	2.67	-44.42
CCC1=NNC=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685353	0	36	-1.0	-48.43	319.22	1.84	-46.59
CCC1=NNC=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685353	1	36	-1.0	-48.43	319.28	1.86	-46.57
CSCC[C@H](NC(=O)CN1C=NC=N1)C1=NN=N[N-]1	REAL250004685354	0	32	-1.0	-52.05	297.24	3.63	-48.42
CSCC[C@H](NC(=O)CN1C=NC=N1)C1=N[N-]N=N1	REAL250004685354	1	32	-1.0	-52.03	297.18	3.62	-48.41
CSCC[C@H](NC(=O)CC1CC1)C1=N[N-]N=N1	REAL250004685355	0	33	-1.0	-45.83	293.09	3.32	-42.51
CSCC[C@H](NC(=O)CC1CC1)C1=NN=N[N-]1	REAL250004685355	1	33	-1.0	-45.81	293.15	3.33	-42.48
CSCC[C@H](NC(=O)CCOC(C)C)C1=N[N-]N=N1	REAL250004685356	0	39	-1.0	-44.11	337.95	2.56	-41.55
CSCC[C@H](NC(=O)CCOC(C)C)C1=NN=N[N-]1	REAL250004685356	1	39	-1.0	-44.12	338.00	2.58	-41.54
CCC1=NNC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=C1	REAL250004685357	0	36	-1.0	-43.85	322.73	1.88	-41.97
CCC1=NNC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=C1	REAL250004685357	1	36	-1.0	-43.88	322.78	1.89	-41.99
CSCC[C@H](NC(=O)C1COCCO1)C1=N[N-]N=N1	REAL250004685358	0	35	-1.0	-47.61	307.08	1.15	-46.46
CSCC[C@H](NC(=O)C1COCCO1)C1=NN=N[N-]1	REAL250004685358	1	35	-1.0	-47.62	307.14	1.17	-46.45
COC(=O)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685359	0	32	-1.0	-52.50	294.09	2.73	-49.77
COC(=O)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685359	1	32	-1.0	-52.50	294.15	2.75	-49.75
CSCC[C@H](NC(=O)CCC1CCCO1)C1=N[N-]N=N1	REAL250004685360	0	40	-1.0	-47.32	340.06	2.87	-44.45
CSCC[C@H](NC(=O)CCC1CCCO1)C1=NN=N[N-]1	REAL250004685360	1	40	-1.0	-47.28	340.12	2.89	-44.39
CSCC[C@H](NC(=O)C1=CC=NN1)C1=N[N-]N=N1	REAL250004685361	0	30	-1.0	-43.90	279.35	0.56	-43.34
CSCC[C@H](NC(=O)C1=CC=NN1)C1=NN=N[N-]1	REAL250004685361	1	30	-1.0	-43.88	279.41	0.57	-43.31
CSCC[C@H](NC(=O)CN(C)C(C)=O)C1=N[N-]N=N1	REAL250004685362	0	36	-1.0	-48.56	320.01	1.85	-46.71
CSCC[C@H](NC(=O)CN(C)C(C)=O)C1=NN=N[N-]1	REAL250004685362	1	36	-1.0	-48.55	320.06	1.87	-46.68
CCC(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685363	0	38	-1.0	-45.43	316.59	3.56	-41.87
CCC(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685363	1	38	-1.0	-45.46	316.64	3.57	-41.89
CSCC[C@H](NC(=O)C1CC(=O)N(C)C1)C1=N[N-]N=N1	REAL250004685364	0	37	-1.0	-56.45	324.25	1.66	-54.79
CSCC[C@H](NC(=O)C1CC(=O)N(C)C1)C1=NN=N[N-]1	REAL250004685364	1	37	-1.0	-56.47	324.30	1.68	-54.79
CSCC[C@H](NC(=O)C1=CNN=C1C)C1=N[N-]N=N1	REAL250004685365	0	33	-1.0	-48.26	297.74	1.12	-47.14
CSCC[C@H](NC(=O)C1=CNN=C1C)C1=NN=N[N-]1	REAL250004685365	1	33	-1.0	-48.26	297.80	1.14	-47.12
CSCC[C@H](NC(=O)C1=CSN=N1)C1=NN=N[N-]1	REAL250004685366	0	28	-1.0	-44.41	279.57	0.46	-43.95
CSCC[C@H](NC(=O)C1=CSN=N1)C1=N[N-]N=N1	REAL250004685366	1	28	-1.0	-44.42	279.51	0.45	-43.97
CCCCC(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685367	0	44	-1.0	-45.10	363.74	5.18	-39.92
CCCCC(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685367	1	44	-1.0	-45.11	363.80	5.20	-39.91
CSCC[C@H](NC(=O)C1=CC=CC=[N+]1[O-])C1=N[N-]N=N1	REAL250004685368	0	33	-1.0	-73.99	301.95	4.26	-69.73
CSCC[C@H](NC(=O)C1=CC=CC=[N+]1[O-])C1=NN=N[N-]1	REAL250004685368	1	33	-1.0	-73.98	302.01	4.27	-69.71
CSCC[C@H](NC(=O)C1=C(C)N=CS1)C1=N[N-]N=N1	REAL250004685369	0	32	-1.0	-44.96	301.70	1.86	-43.10
CSCC[C@H](NC(=O)C1=C(C)N=CS1)C1=NN=N[N-]1	REAL250004685369	1	32	-1.0	-44.95	301.76	1.87	-43.08
CCOCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685370	0	39	-1.0	-47.88	339.17	2.58	-45.30
CCOCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685370	1	39	-1.0	-47.84	339.23	2.60	-45.24
CSCC[C@H](NC(=O)COCC1CC1)C1=N[N-]N=N1	REAL250004685371	0	37	-1.0	-48.76	328.39	3.69	-45.07
CSCC[C@H](NC(=O)COCC1CC1)C1=NN=N[N-]1	REAL250004685371	1	37	-1.0	-48.72	328.45	3.70	-45.02
CSCC[C@H](NC(=O)CC1CCCO1)C1=N[N-]N=N1	REAL250004685372	0	37	-1.0	-48.64	318.17	2.71	-45.93
CSCC[C@H](NC(=O)CC1CCCO1)C1=NN=N[N-]1	REAL250004685372	1	37	-1.0	-48.67	318.23	2.72	-45.95
CSCC[C@H](NC(=O)C1=CNC=C1C)C1=N[N-]N=N1	REAL250004685373	0	34	-1.0	-51.94	303.50	2.62	-49.32
CSCC[C@H](NC(=O)C1=CNC=C1C)C1=NN=N[N-]1	REAL250004685373	1	34	-1.0	-51.92	303.56	2.64	-49.28
CSCC[C@H](NC(=O)C(C)SC)C1=N[N-]N=N1	REAL250004685374	0	33	-1.0	-46.73	303.66	2.77	-43.96
CSCC[C@H](NC(=O)C(C)SC)C1=NN=N[N-]1	REAL250004685374	1	33	-1.0	-46.78	303.72	2.78	-44.00
CCOC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685375	0	36	-1.0	-48.74	316.51	2.80	-45.94
CCOC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685375	1	36	-1.0	-48.74	316.57	2.81	-45.93
CSCC[C@H](NC(=O)C1=CNN=C1)C1=N[N-]N=N1	REAL250004685376	0	30	-1.0	-46.15	279.64	0.52	-45.63
CSCC[C@H](NC(=O)C1=CNN=C1)C1=NN=N[N-]1	REAL250004685376	1	30	-1.0	-46.14	279.69	0.53	-45.61
CCOC(=O)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685377	0	35	-1.0	-52.36	315.95	3.66	-48.70
CCOC(=O)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685377	1	35	-1.0	-52.35	316.01	3.67	-48.68
CSCC[C@H](NC(=O)C(C)(C)C#N)C1=N[N-]N=N1	REAL250004685378	0	33	-1.0	-49.05	299.97	2.57	-46.48
CSCC[C@H](NC(=O)C(C)(C)C#N)C1=NN=N[N-]1	REAL250004685378	1	33	-1.0	-49.05	300.03	2.59	-46.46
CSCC[C@H](NC(=O)C1CCC(=O)NC1)C1=N[N-]N=N1	REAL250004685380	0	37	-1.0	-46.45	320.56	0.31	-46.14
CSCC[C@H](NC(=O)C1CCC(=O)NC1)C1=NN=N[N-]1	REAL250004685380	1	37	-1.0	-46.44	320.61	0.33	-46.11
COCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685381	0	36	-1.0	-47.79	317.32	1.61	-46.18
COCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685381	1	36	-1.0	-47.81	317.37	1.63	-46.18
CSCC[C@H](NC(=O)CCC(C)(F)F)C1=N[N-]N=N1	REAL250004685382	0	35	-1.0	-43.54	316.26	3.45	-40.09
CSCC[C@H](NC(=O)CCC(C)(F)F)C1=NN=N[N-]1	REAL250004685382	1	35	-1.0	-43.57	316.32	3.47	-40.10
CSCC[C@H](NC(=O)COC1CCCC1)C1=N[N-]N=N1	REAL250004685383	0	40	-1.0	-48.29	341.67	4.15	-44.14
CSCC[C@H](NC(=O)COC1CCCC1)C1=NN=N[N-]1	REAL250004685383	1	40	-1.0	-48.29	341.72	4.17	-44.12
CSCC[C@H](NC(=O)C1=CN=CN=C1C)C1=N[N-]N=N1	REAL250004685384	0	34	-1.0	-42.60	303.98	2.76	-39.84
CSCC[C@H](NC(=O)C1=CN=CN=C1C)C1=NN=N[N-]1	REAL250004685384	1	34	-1.0	-42.60	304.03	2.78	-39.82
C=CCSCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685385	0	34	-1.0	-46.90	319.48	3.66	-43.24
C=CCSCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685385	1	34	-1.0	-46.91	319.54	3.67	-43.24
CCOC1CC1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685386	0	37	-1.0	-43.40	328.23	2.45	-40.95
CCOC1CC1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685386	1	37	-1.0	-43.43	328.28	2.46	-40.97
CSCC[C@H](NC(=O)C1=CC=NC(C)=N1)C1=N[N-]N=N1	REAL250004685387	0	34	-1.0	-44.21	311.62	2.13	-42.08
CSCC[C@H](NC(=O)C1=CC=NC(C)=N1)C1=NN=N[N-]1	REAL250004685387	1	34	-1.0	-44.24	311.68	2.14	-42.10
CCSCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685388	0	36	-1.0	-43.67	328.35	3.90	-39.77
CCSCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685388	1	36	-1.0	-43.68	328.40	3.92	-39.76
COC(=O)NCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685389	0	34	-1.0	-44.27	311.64	-1.12	-45.39
COC(=O)NCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685389	1	34	-1.0	-44.25	311.70	-1.11	-45.36
CSCC[C@H](NC(=O)C1=NSN=C1)C1=NN=N[N-]1	REAL250004685390	0	28	-1.0	-42.18	278.54	0.06	-42.12
CSCC[C@H](NC(=O)C1=NSN=C1)C1=N[N-]N=N1	REAL250004685390	1	28	-1.0	-42.16	278.49	0.05	-42.11
CSCC[C@H](NC(=O)C1=CN=NS1)C1=NN=N[N-]1	REAL250004685391	0	28	-1.0	-41.69	279.87	0.70	-40.99
CSCC[C@H](NC(=O)C1=CN=NS1)C1=N[N-]N=N1	REAL250004685391	1	28	-1.0	-41.64	279.81	0.69	-40.95
CCCSCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685392	0	36	-1.0	-46.82	328.17	3.90	-42.92
CCCSCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685392	1	36	-1.0	-46.82	328.23	3.91	-42.91
CSCC[C@H](NC(=O)C=C(C)C1CC1)C1=N[N-]N=N1	REAL250004685393	0	37	-1.0	-44.91	319.06	4.52	-40.39
CSCC[C@H](NC(=O)C=C(C)C1CC1)C1=NN=N[N-]1	REAL250004685393	1	37	-1.0	-44.92	319.11	4.53	-40.39
CSCC[C@H](NC(=O)C1=NOC=C1)C1=NN=N[N-]1	REAL250004685394	0	29	-1.0	-46.72	276.30	1.35	-45.37
CSCC[C@H](NC(=O)C1=NOC=C1)C1=N[N-]N=N1	REAL250004685394	1	29	-1.0	-46.76	276.24	1.34	-45.42
CSCC[C@H](NC(=O)C1=CN=CS1)C1=NN=N[N-]1	REAL250004685395	0	29	-1.0	-45.48	284.75	1.25	-44.23
CSCC[C@H](NC(=O)C1=CN=CS1)C1=N[N-]N=N1	REAL250004685395	1	29	-1.0	-45.49	284.69	1.24	-44.25
CSCC[C@H](NC(=O)C1=CC(C)=NN1)C1=N[N-]N=N1	REAL250004685396	0	33	-1.0	-43.90	301.29	1.13	-42.77
CSCC[C@H](NC(=O)C1=CC(C)=NN1)C1=NN=N[N-]1	REAL250004685396	1	33	-1.0	-43.89	301.35	1.15	-42.74
CSCC[C@H](NC(=O)CN1C=C(C)C=N1)C1=NN=N[N-]1	REAL250004685397	0	36	-1.0	-50.59	324.31	2.89	-47.70
CSCC[C@H](NC(=O)CN1C=C(C)C=N1)C1=N[N-]N=N1	REAL250004685397	1	36	-1.0	-50.55	324.25	2.88	-47.67
CSCC[C@H](NC(=O)C=C1CCCC1)C1=N[N-]N=N1	REAL250004685398	0	37	-1.0	-46.24	317.56	4.39	-41.85
CSCC[C@H](NC(=O)C=C1CCCC1)C1=NN=N[N-]1	REAL250004685398	1	37	-1.0	-46.24	317.62	4.40	-41.84
COC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685399	0	33	-1.0	-48.63	294.65	1.84	-46.79
COC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685399	1	33	-1.0	-48.63	294.71	1.85	-46.78
CSCC[C@H](NC(=O)C1=CC(C)=NN1C)C1=N[N-]N=N1	REAL250004685400	0	36	-1.0	-44.72	319.84	2.42	-42.30
CSCC[C@H](NC(=O)C1=CC(C)=NN1C)C1=NN=N[N-]1	REAL250004685400	1	36	-1.0	-44.68	319.90	2.43	-42.25
CCC=C(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685401	0	36	-1.0	-46.06	310.84	3.86	-42.20
CCC=C(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685401	1	36	-1.0	-46.05	310.90	3.88	-42.17
CCCC(C)=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685402	0	39	-1.0	-44.33	334.79	4.62	-39.71
CCCC(C)=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685402	1	39	-1.0	-44.36	334.85	4.64	-39.72
CSCC[C@H](NC(=O)C1=CN=C(C)S1)C1=N[N-]N=N1	REAL250004685403	0	32	-1.0	-45.50	306.64	1.95	-43.55
CSCC[C@H](NC(=O)C1=CN=C(C)S1)C1=NN=N[N-]1	REAL250004685403	1	32	-1.0	-45.51	306.69	1.97	-43.54
CCOC(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685404	0	39	-1.0	-46.55	337.72	3.63	-42.92
CCOC(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685404	1	39	-1.0	-46.61	337.77	3.65	-42.96
CSCC[C@H](NC(=O)C1CCOC1)C1=N[N-]N=N1	REAL250004685405	0	34	-1.0	-49.70	295.85	1.12	-48.58
CSCC[C@H](NC(=O)C1CCOC1)C1=NN=N[N-]1	REAL250004685405	1	34	-1.0	-49.72	295.91	1.14	-48.58
CSCC[C@H](NC(=O)C=C1CCCCC1)C1=N[N-]N=N1	REAL250004685406	0	40	-1.0	-45.90	332.79	4.90	-41.00
CSCC[C@H](NC(=O)C=C1CCCCC1)C1=NN=N[N-]1	REAL250004685406	1	40	-1.0	-45.86	332.85	4.92	-40.94
CSCC[C@H](NC(=O)CS(C)(=O)=O)C1=N[N-]N=N1	REAL250004685407	0	32	-1.0	-62.35	303.67	-1.23	-63.58
CSCC[C@H](NC(=O)CS(C)(=O)=O)C1=NN=N[N-]1	REAL250004685407	1	32	-1.0	-62.33	303.73	-1.21	-63.54
CSCC[C@H](NC(=O)C(C)OCC1CC1)C1=N[N-]N=N1	REAL250004685408	0	40	-1.0	-48.56	348.18	4.37	-44.19
CSCC[C@H](NC(=O)C(C)OCC1CC1)C1=NN=N[N-]1	REAL250004685408	1	40	-1.0	-48.57	348.24	4.38	-44.19
COC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685409	0	33	-1.0	-48.63	294.65	1.84	-46.79
COC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685409	1	33	-1.0	-48.63	294.71	1.85	-46.78
CSCC[C@H](NC(=O)COC(C)C)C1=N[N-]N=N1	REAL250004685410	0	36	-1.0	-48.18	316.99	2.83	-45.35
CSCC[C@H](NC(=O)COC(C)C)C1=NN=N[N-]1	REAL250004685410	1	36	-1.0	-48.25	317.05	2.85	-45.40
CSCC[C@H](NC(=O)CC(C)C1CC1)C1=N[N-]N=N1	REAL250004685411	0	39	-1.0	-44.69	330.04	4.60	-40.09
CSCC[C@H](NC(=O)CC(C)C1CC1)C1=NN=N[N-]1	REAL250004685411	1	39	-1.0	-44.67	330.09	4.62	-40.05
CSCC[C@H](NC(=O)C1=C(C)OC=N1)C1=NN=N[N-]1	REAL250004685412	0	32	-1.0	-46.20	294.60	-0.48	-46.68
CSCC[C@H](NC(=O)C1=C(C)OC=N1)C1=N[N-]N=N1	REAL250004685412	1	32	-1.0	-46.17	294.54	-0.50	-46.67
C=CCCOCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685413	0	37	-1.0	-47.96	331.03	3.47	-44.49
C=CCCOCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685413	1	37	-1.0	-47.96	331.09	3.48	-44.48
CSCC[C@H](NC(=O)C1=CC=NC(F)=C1)C1=NN=N[N-]1	REAL250004685415	0	32	-1.0	-42.91	299.20	2.27	-40.64
CSCC[C@H](NC(=O)C1=CC=NC(F)=C1)C1=N[N-]N=N1	REAL250004685415	1	32	-1.0	-42.93	299.14	2.26	-40.67
CSCC[C@H](NC(=O)C1=CC=NN1C)C1=NN=N[N-]1	REAL250004685416	0	33	-1.0	-44.38	297.90	1.83	-42.55
CSCC[C@H](NC(=O)C1=CC=NN1C)C1=N[N-]N=N1	REAL250004685416	1	33	-1.0	-44.35	297.84	1.82	-42.53
CSCC[C@H](NC(=O)C(C)N1C=CN=C1)C1=N[N-]N=N1	REAL250004685417	0	36	-1.0	-48.64	320.26	3.92	-44.72
CSCC[C@H](NC(=O)C(C)N1C=CN=C1)C1=NN=N[N-]1	REAL250004685417	1	36	-1.0	-48.67	320.32	3.94	-44.73
CSCC[C@H](NC(=O)CC(F)(F)F)C1=N[N-]N=N1	REAL250004685419	0	29	-1.0	-46.48	279.56	2.20	-44.28
CSCC[C@H](NC(=O)CC(F)(F)F)C1=NN=N[N-]1	REAL250004685419	1	29	-1.0	-46.49	279.62	2.21	-44.28
CSCC[C@H](NC(=O)C1CNC(=O)C1)C1=N[N-]N=N1	REAL250004685420	0	34	-1.0	-48.27	302.71	-0.64	-48.91
CSCC[C@H](NC(=O)C1CNC(=O)C1)C1=NN=N[N-]1	REAL250004685420	1	34	-1.0	-48.29	302.77	-0.63	-48.92
CCCOCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685421	0	36	-1.0	-48.17	318.22	2.91	-45.26
CCCOCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685421	1	36	-1.0	-48.18	318.28	2.92	-45.26
COCCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685422	0	39	-1.0	-45.63	338.81	2.40	-43.23
COCCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685422	1	39	-1.0	-45.60	338.87	2.41	-43.19
CSCC[C@H](NC(=O)CCCC(N)=O)C1=N[N-]N=N1	REAL250004685423	0	36	-1.0	-57.02	321.33	-0.61	-57.63
CSCC[C@H](NC(=O)CCCC(N)=O)C1=NN=N[N-]1	REAL250004685423	1	36	-1.0	-57.04	321.38	-0.59	-57.63
C=CCCOC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685424	0	40	-1.0	-48.45	350.82	4.15	-44.30
C=CCCOC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685424	1	40	-1.0	-48.46	350.87	4.16	-44.30
CCC(OC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685426	0	36	-1.0	-47.67	315.68	2.71	-44.96
CCC(OC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685426	1	36	-1.0	-47.65	315.73	2.72	-44.93
CSCC[C@H](NC(=O)CCN1C=CN=C1)C1=N[N-]N=N1	REAL250004685427	0	36	-1.0	-45.36	324.03	4.34	-41.02
CSCC[C@H](NC(=O)CCN1C=CN=C1)C1=NN=N[N-]1	REAL250004685427	1	36	-1.0	-45.34	324.09	4.35	-40.99
CSCC[C@H](NC(=O)CC1=CN(C)N=C1)C1=NN=N[N-]1	REAL250004685428	0	36	-1.0	-48.83	325.03	2.58	-46.25
CSCC[C@H](NC(=O)CC1=CN(C)N=C1)C1=N[N-]N=N1	REAL250004685428	1	36	-1.0	-48.85	324.97	2.55	-46.30
CCC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685429	0	38	-1.0	-46.17	314.81	3.50	-42.67
CCC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685429	1	38	-1.0	-46.14	314.86	3.52	-42.62
CSCC[C@H](NC(=O)C1CCCCCC1)C1=N[N-]N=N1	REAL250004685430	0	42	-1.0	-45.99	334.34	4.83	-41.16
CSCC[C@H](NC(=O)C1CCCCCC1)C1=NN=N[N-]1	REAL250004685430	1	42	-1.0	-45.98	334.40	4.85	-41.13
COC(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685431	0	36	-1.0	-45.74	314.96	2.36	-43.38
COC(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685431	1	36	-1.0	-45.69	315.01	2.38	-43.31
CSCC[C@H](NC(=O)C1(C)CCOCC1)C1=N[N-]N=N1	REAL250004685432	0	40	-1.0	-47.34	327.20	2.36	-44.98
CSCC[C@H](NC(=O)C1(C)CCOCC1)C1=NN=N[N-]1	REAL250004685432	1	40	-1.0	-47.35	327.25	2.38	-44.97
CSCC[C@H](NC(=O)C1(C)CCCC1)C1=N[N-]N=N1	REAL250004685433	0	39	-1.0	-46.96	323.48	4.19	-42.77
CSCC[C@H](NC(=O)C1(C)CCCC1)C1=NN=N[N-]1	REAL250004685433	1	39	-1.0	-46.99	323.54	4.21	-42.78
CCCC(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685434	0	41	-1.0	-45.00	340.10	4.56	-40.44
CCCC(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685434	1	41	-1.0	-45.01	340.16	4.57	-40.44
C=CCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685435	0	33	-1.0	-44.73	296.46	3.11	-41.62
C=CCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685435	1	33	-1.0	-44.75	296.51	3.12	-41.63
CCOCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685436	0	36	-1.0	-44.02	317.67	1.82	-42.20
CCOCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685436	1	36	-1.0	-44.05	317.73	1.83	-42.22
CSCC[C@H](NC(=O)CC(C)CC(C)C)C1=N[N-]N=N1	REAL250004685437	0	44	-1.0	-45.02	357.26	5.07	-39.95
CSCC[C@H](NC(=O)CC(C)CC(C)C)C1=NN=N[N-]1	REAL250004685437	1	44	-1.0	-45.02	357.31	5.08	-39.94
CNC(=O)C1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685438	0	37	-1.0	-43.63	333.24	0.54	-43.09
CNC(=O)C1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685438	1	37	-1.0	-43.62	333.30	0.55	-43.07
COCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685439	0	33	-1.0	-44.10	295.82	0.85	-43.25
COCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685439	1	33	-1.0	-44.10	295.88	0.86	-43.24
CSCC[C@H](NC(=O)C1CCCOC1)C1=N[N-]N=N1	REAL250004685440	0	37	-1.0	-44.51	314.37	1.94	-42.57
CSCC[C@H](NC(=O)C1CCCOC1)C1=NN=N[N-]1	REAL250004685440	1	37	-1.0	-44.51	314.42	1.96	-42.55
CSCC[C@H](NC(=O)C1(C(N)=O)CC1)C1=N[N-]N=N1	REAL250004685441	0	34	-1.0	-44.64	311.84	-0.96	-45.60
CSCC[C@H](NC(=O)C1(C(N)=O)CC1)C1=NN=N[N-]1	REAL250004685441	1	34	-1.0	-44.65	311.89	-0.94	-45.59
CSCC[C@H](NC(=O)C1=CSC=N1)C1=NN=N[N-]1	REAL250004685442	0	29	-1.0	-47.36	284.83	1.10	-46.26
CSCC[C@H](NC(=O)C1=CSC=N1)C1=N[N-]N=N1	REAL250004685442	1	29	-1.0	-47.36	284.78	1.08	-46.28
CSCC[C@H](NC(=O)C1(C(N)=O)CCC1)C1=N[N-]N=N1	REAL250004685443	0	37	-1.0	-41.45	324.94	-0.46	-41.91
CSCC[C@H](NC(=O)C1(C(N)=O)CCC1)C1=NN=N[N-]1	REAL250004685443	1	37	-1.0	-41.46	325.00	-0.44	-41.90
CSCC[C@H](NC(=O)C1=COCC1)C1=N[N-]N=N1	REAL250004685444	0	32	-1.0	-46.04	288.84	1.63	-44.41
CSCC[C@H](NC(=O)C1=COCC1)C1=NN=N[N-]1	REAL250004685444	1	32	-1.0	-46.03	288.90	1.64	-44.39
CCC(=O)NCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685445	0	36	-1.0	-44.25	321.11	0.28	-43.97
CCC(=O)NCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685445	1	36	-1.0	-44.21	321.17	0.30	-43.91
CSCC[C@H](NC(=O)C1=CNC=C1)C1=N[N-]N=N1	REAL250004685446	0	31	-1.0	-49.19	285.03	1.94	-47.25
CSCC[C@H](NC(=O)C1=CNC=C1)C1=NN=N[N-]1	REAL250004685446	1	31	-1.0	-49.18	285.09	1.96	-47.22
CSCC[C@H](NC(=O)CN(C)C)C1=N[N-]N=N1	REAL250004685447	0	34	-1.0	-45.52	295.71	0.14	-45.38
CSCC[C@H](NC(=O)CN(C)C)C1=NN=N[N-]1	REAL250004685447	1	34	-1.0	-45.52	295.71	0.14	-45.38
CSCC[C@H](NC(=O)C1=NN(C)C=C1)C1=NN=N[N-]1	REAL250004685448	0	33	-1.0	-50.39	303.21	1.89	-48.50
CSCC[C@H](NC(=O)C1=NN(C)C=C1)C1=N[N-]N=N1	REAL250004685448	1	33	-1.0	-50.41	303.16	1.88	-48.53
COCCOCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685449	0	37	-1.0	-51.96	330.35	1.35	-50.61
COCCOCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685449	1	37	-1.0	-52.01	330.40	1.37	-50.64
CCCC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685450	0	38	-1.0	-45.73	321.32	3.84	-41.89
CCCC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685450	1	38	-1.0	-45.70	321.38	3.86	-41.84
CSCC[C@H](NC(=O)C1=NON=C1C)C1=N[N-]N=N1	REAL250004685451	0	31	-1.0	-39.27	290.92	1.34	-37.93
CSCC[C@H](NC(=O)C1=NON=C1C)C1=NN=N[N-]1	REAL250004685451	1	31	-1.0	-39.30	290.98	1.36	-37.94
CSCC[C@H](NC(=O)C1=CN=CN1)C1=N[N-]N=N1	REAL250004685452	0	30	-1.0	-47.78	279.47	1.63	-46.15
CSCC[C@H](NC(=O)C1=CN=CN1)C1=NN=N[N-]1	REAL250004685452	1	30	-1.0	-47.77	279.52	1.64	-46.13
CSCC[C@H](NC(=O)C1=COC=N1)C1=NN=N[N-]1	REAL250004685453	0	29	-1.0	-46.63	276.60	-1.30	-47.93
CSCC[C@H](NC(=O)C1=COC=N1)C1=N[N-]N=N1	REAL250004685453	1	29	-1.0	-46.65	276.55	-1.32	-47.97
CSCC[C@H](NC(=O)CC1CCC(=O)N1)C1=N[N-]N=N1	REAL250004685454	0	37	-1.0	-54.97	323.33	0.53	-54.44
CSCC[C@H](NC(=O)CC1CCC(=O)N1)C1=NN=N[N-]1	REAL250004685454	1	37	-1.0	-54.99	323.38	0.54	-54.45
CSCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C1=N[N-]N=N1	REAL250004685455	0	34	-1.0	-51.95	304.45	-0.33	-52.28
CSCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C1=NN=N[N-]1	REAL250004685455	1	34	-1.0	-51.97	304.51	-0.31	-52.28
CSCC[C@H](NC(=O)C1=CC=C(F)N=C1)C1=NN=N[N-]1	REAL250004685457	0	32	-1.0	-43.02	298.98	2.26	-40.76
CSCC[C@H](NC(=O)C1=CC=C(F)N=C1)C1=N[N-]N=N1	REAL250004685457	1	32	-1.0	-43.00	298.93	2.25	-40.75
CSCC[C@H](NC(=O)C(C)C#N)C1=N[N-]N=N1	REAL250004685458	0	30	-1.0	-49.76	281.12	2.07	-47.69
CSCC[C@H](NC(=O)C(C)C#N)C1=NN=N[N-]1	REAL250004685458	1	30	-1.0	-49.74	281.17	2.08	-47.66
CSCC[C@H](NC(=O)CC1=CCCCC1)C1=N[N-]N=N1	REAL250004685460	0	40	-1.0	-45.88	338.00	4.99	-40.89
CSCC[C@H](NC(=O)CC1=CCCCC1)C1=NN=N[N-]1	REAL250004685460	1	40	-1.0	-45.98	338.06	5.00	-40.98
CSCC[C@H](NC(=O)C1=CN=C(C)N1)C1=N[N-]N=N1	REAL250004685461	0	33	-1.0	-47.02	301.45	1.47	-45.55
CSCC[C@H](NC(=O)C1=CN=C(C)N1)C1=NN=N[N-]1	REAL250004685461	1	33	-1.0	-47.05	301.51	1.49	-45.56
CCC(CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C(C)C	REAL250004685462	0	44	-1.0	-45.60	345.96	4.71	-40.89
CCC(CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C(C)C	REAL250004685462	1	44	-1.0	-45.58	346.02	4.72	-40.86
COCC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685463	0	36	-1.0	-43.81	314.53	1.56	-42.25
COCC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685463	1	36	-1.0	-43.89	314.59	1.57	-42.32
CSCC[C@H](NC(=O)CCCC(C)(C)C)C1=N[N-]N=N1	REAL250004685464	0	44	-1.0	-45.32	360.37	5.01	-40.31
CSCC[C@H](NC(=O)CCCC(C)(C)C)C1=NN=N[N-]1	REAL250004685464	1	44	-1.0	-45.35	360.43	5.03	-40.32
C=CCOCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685465	0	34	-1.0	-48.38	309.62	2.68	-45.70
C=CCOCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685465	1	34	-1.0	-48.36	309.68	2.69	-45.67
CSCC[C@H](NC(=O)C1=CN(C)N=C1C)C1=N[N-]N=N1	REAL250004685466	0	36	-1.0	-49.61	320.67	2.44	-47.17
CSCC[C@H](NC(=O)C1=CN(C)N=C1C)C1=NN=N[N-]1	REAL250004685466	1	36	-1.0	-49.60	320.73	2.46	-47.14
CCN1C=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C=N1	REAL250004685467	0	36	-1.0	-47.21	324.15	2.71	-44.50
CCN1C=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C=N1	REAL250004685467	1	36	-1.0	-47.25	324.09	2.70	-44.55
CCCCOCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685468	0	39	-1.0	-48.19	339.72	3.69	-44.50
CCCCOCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685468	1	39	-1.0	-48.16	339.78	3.70	-44.46
CSCC[C@H](NC(=O)C(=O)C(C)(C)C)C1=N[N-]N=N1	REAL250004685469	0	37	-1.0	-40.83	319.47	2.85	-37.98
CSCC[C@H](NC(=O)C(=O)C(C)(C)C)C1=NN=N[N-]1	REAL250004685469	1	37	-1.0	-40.87	319.53	2.86	-38.01
CSCC[C@H](NC(=O)C1CCCC[N@@H+]1C)C1=NN=N[N-]1	REAL250004685470	1	41	-1.0	-45.78	336.77	1.90	-43.88
CSCC[C@H](NC(=O)C1CCCCN1C)C1=NN=N[N-]1	REAL250004685470	1	41	-1.0	-45.78	336.77	1.90	-43.88
CSCC[C@H](NC(=O)CC1CCOCC1)C1=N[N-]N=N1	REAL250004685471	0	40	-1.0	-44.95	333.06	2.64	-42.31
CSCC[C@H](NC(=O)CC1CCOCC1)C1=NN=N[N-]1	REAL250004685471	1	40	-1.0	-44.95	333.12	2.66	-42.29
CSCC[C@H](NC(=O)C1=CC=CN=C1C)C1=N[N-]N=N1	REAL250004685472	0	35	-1.0	-45.77	308.84	2.95	-42.82
CSCC[C@H](NC(=O)C1=CC=CN=C1C)C1=NN=N[N-]1	REAL250004685472	1	35	-1.0	-45.77	308.90	2.97	-42.80
CSCC[C@H](NC(=O)C(C)CSC)C1=N[N-]N=N1	REAL250004685473	0	36	-1.0	-43.42	324.29	3.59	-39.83
CSCC[C@H](NC(=O)C(C)CSC)C1=NN=N[N-]1	REAL250004685473	1	36	-1.0	-43.41	324.35	3.60	-39.81
CSCC[C@H](NC(=O)C1=CN=CC=C1C)C1=N[N-]N=N1	REAL250004685474	0	35	-1.0	-45.01	308.81	3.00	-42.01
CSCC[C@H](NC(=O)C1=CN=CC=C1C)C1=NN=N[N-]1	REAL250004685474	1	35	-1.0	-44.98	308.87	3.02	-41.96
CSCC[C@H](NC(=O)C1CCCC(C)C1)C1=N[N-]N=N1	REAL250004685475	0	42	-1.0	-45.47	337.63	4.78	-40.69
CSCC[C@H](NC(=O)C1CCCC(C)C1)C1=NN=N[N-]1	REAL250004685475	1	42	-1.0	-45.47	337.69	4.79	-40.68
CSCC[C@H](NC(=O)CCC1CC1)C1=N[N-]N=N1	REAL250004685476	0	36	-1.0	-45.48	315.26	4.11	-41.37
CSCC[C@H](NC(=O)CCC1CC1)C1=NN=N[N-]1	REAL250004685476	1	36	-1.0	-45.49	315.32	4.13	-41.36
CSCC[C@H](NC(=O)C(C)C(C)C)C1=N[N-]N=N1	REAL250004685477	0	38	-1.0	-45.08	315.72	3.66	-41.42
CSCC[C@H](NC(=O)C(C)C(C)C)C1=NN=N[N-]1	REAL250004685477	1	38	-1.0	-45.10	315.78	3.67	-41.43
CSCC[C@H](NC(=O)C(C)C(C)(C)C)C1=N[N-]N=N1	REAL250004685478	0	41	-1.0	-44.60	327.62	4.03	-40.57
CSCC[C@H](NC(=O)C(C)C(C)(C)C)C1=NN=N[N-]1	REAL250004685478	1	41	-1.0	-44.59	327.68	4.05	-40.54
COC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685479	0	36	-1.0	-49.06	306.60	2.33	-46.73
COC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685479	1	36	-1.0	-49.07	306.65	2.34	-46.73
CSCC[C@H](NC(=O)CC1=CC=CN=C1)C1=N[N-]N=N1	REAL250004685480	0	35	-1.0	-47.21	316.99	2.98	-44.23
CSCC[C@H](NC(=O)CC1=CC=CN=C1)C1=NN=N[N-]1	REAL250004685480	1	35	-1.0	-47.23	317.05	2.99	-44.24
CSCC[C@H](NC(=O)C1CCC[N@@H+]1C)C1=NN=N[N-]1	REAL250004685481	0	38	-1.0	-48.08	322.96	1.24	-46.84
CSCC[C@H](NC(=O)C1CCC[N@H+]1C)C1=NN=N[N-]1	REAL250004685481	1	38	-1.0	-48.09	323.01	1.25	-46.84
CSCC[C@H](NC(=O)C1CCCN1C)C1=N[N-]N=N1	REAL250004685481	1	38	-1.0	-48.08	322.96	1.24	-46.84
CSCC[C@H](NC(=O)C1CCCN1C)C1=NN=N[N-]1	REAL250004685481	1	38	-1.0	-48.09	323.01	1.25	-46.84
CSCC[C@H](NC(=O)CC1=NOC(C)=C1)C1=N[N-]N=N1	REAL250004685482	0	35	-1.0	-50.77	318.33	2.94	-47.83
CSCC[C@H](NC(=O)CC1=NOC(C)=C1)C1=NN=N[N-]1	REAL250004685482	1	35	-1.0	-50.77	318.39	2.96	-47.81
CSCC[C@H](NC(=O)C1CC2CCC1O2)C1=N[N-]N=N1	REAL250004685483	0	38	-1.0	-48.37	320.03	2.26	-46.11
CSCC[C@H](NC(=O)C1CC2CCC1O2)C1=NN=N[N-]1	REAL250004685483	1	38	-1.0	-48.31	320.09	2.27	-46.04
CSCC[C@H](NC(=O)C1=NC=CN=C1N)C1=NN=N[N-]1	REAL250004685484	0	33	-1.0	-45.57	299.46	-0.36	-45.93
CSCC[C@H](NC(=O)C1=NC=CN=C1N)C1=N[N-]N=N1	REAL250004685484	1	33	-1.0	-45.54	299.40	-0.37	-45.91
CSCC[C@H](NC(=O)C(=O)NC1CC1)C1=N[N-]N=N1	REAL250004685485	0	34	-1.0	-41.56	311.03	0.31	-41.25
CSCC[C@H](NC(=O)C(=O)NC1CC1)C1=NN=N[N-]1	REAL250004685485	1	34	-1.0	-41.54	311.08	0.33	-41.21
CSCC[C@H](NC(=O)C1=C(C)N(C)N=N1)C1=N[N-]N=N1	REAL250004685486	0	35	-1.0	-47.20	315.20	0.92	-46.28
CSCC[C@H](NC(=O)C1=C(C)N(C)N=N1)C1=NN=N[N-]1	REAL250004685486	1	35	-1.0	-47.23	315.25	0.94	-46.29
CSCC[C@H](NC(=O)CCC(C)(C)C)C1=N[N-]N=N1	REAL250004685487	0	41	-1.0	-45.23	338.87	4.23	-41.00
CSCC[C@H](NC(=O)CCC(C)(C)C)C1=NN=N[N-]1	REAL250004685487	1	41	-1.0	-45.20	338.93	4.25	-40.95
CSCC[C@H](NC(=O)C1(C#N)CCC1)C1=N[N-]N=N1	REAL250004685488	0	34	-1.0	-40.25	307.86	3.20	-37.05
CSCC[C@H](NC(=O)C1(C#N)CCC1)C1=NN=N[N-]1	REAL250004685488	1	34	-1.0	-40.20	307.91	3.22	-36.98
CSCC[C@H](NC(=O)CC1(O)CCCC1)C1=N[N-]N=N1	REAL250004685489	0	40	-1.0	-44.44	331.45	2.12	-42.32
CSCC[C@H](NC(=O)CC1(O)CCCC1)C1=NN=N[N-]1	REAL250004685489	1	40	-1.0	-44.50	331.50	2.13	-42.37
CSCC[C@H](NC(=O)C1CC=CC1)C1=N[N-]N=N1	REAL250004685490	0	34	-1.0	-45.48	297.68	3.55	-41.93
CSCC[C@H](NC(=O)C1CC=CC1)C1=NN=N[N-]1	REAL250004685490	1	34	-1.0	-45.50	297.74	3.57	-41.93
CCC1=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)N=CO1	REAL250004685491	0	35	-1.0	-46.67	316.08	0.30	-46.37
CCC1=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)N=CO1	REAL250004685491	1	35	-1.0	-46.68	316.02	0.28	-46.40
CSCC[C@H](NC(=O)CC1CCOC1)C1=N[N-]N=N1	REAL250004685492	0	37	-1.0	-47.70	316.51	1.84	-45.86
CSCC[C@H](NC(=O)CC1CCOC1)C1=NN=N[N-]1	REAL250004685492	1	37	-1.0	-47.72	316.57	1.85	-45.87
CSCC[C@H](NC(=O)CC1=NNC=C1)C1=N[N-]N=N1	REAL250004685493	0	33	-1.0	-50.92	301.24	1.21	-49.71
CSCC[C@H](NC(=O)CC1=NNC=C1)C1=NN=N[N-]1	REAL250004685493	1	33	-1.0	-50.90	301.30	1.22	-49.68
CSCC[C@H](NC(=O)C1=CCCCO1)C1=N[N-]N=N1	REAL250004685494	0	35	-1.0	-45.69	306.54	2.50	-43.19
CSCC[C@H](NC(=O)C1=CCCCO1)C1=NN=N[N-]1	REAL250004685494	1	35	-1.0	-45.68	306.60	2.51	-43.17
CSCC[C@H](NC(=O)C1CCC(C)CC1)C1=N[N-]N=N1	REAL250004685495	0	42	-1.0	-45.99	344.15	4.94	-41.05
CSCC[C@H](NC(=O)C1CCC(C)CC1)C1=NN=N[N-]1	REAL250004685495	1	42	-1.0	-46.01	344.21	4.96	-41.05
CSCC[C@H](NC(=O)C1=CC=NC=C1F)C1=NN=N[N-]1	REAL250004685497	0	32	-1.0	-47.97	297.41	2.42	-45.55
CSCC[C@H](NC(=O)C1=CC=NC=C1F)C1=N[N-]N=N1	REAL250004685497	1	32	-1.0	-47.97	297.35	2.40	-45.57
CSCC[C@H](NC(=O)C(C)C1=CC=CO1)C1=N[N-]N=N1	REAL250004685498	0	36	-1.0	-50.19	322.00	3.90	-46.29
CSCC[C@H](NC(=O)C(C)C1=CC=CO1)C1=NN=N[N-]1	REAL250004685498	1	36	-1.0	-50.21	322.06	3.92	-46.29
CSCC[C@H](NC(=O)CC1CCC1)C1=N[N-]N=N1	REAL250004685499	0	36	-1.0	-45.89	310.05	3.83	-42.06
CSCC[C@H](NC(=O)CC1CCC1)C1=NN=N[N-]1	REAL250004685499	1	36	-1.0	-45.89	310.11	3.84	-42.05
CCC(C)(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685500	0	41	-1.0	-44.35	329.56	4.15	-40.20
CCC(C)(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685500	1	41	-1.0	-44.34	329.62	4.16	-40.18
CSCC[C@H](NC(=O)C1CCCS1)C1=N[N-]N=N1	REAL250004685501	0	34	-1.0	-49.04	306.57	3.41	-45.63
CSCC[C@H](NC(=O)C1CCCS1)C1=NN=N[N-]1	REAL250004685501	1	34	-1.0	-49.03	306.62	3.43	-45.60
CSCC[C@H](NC(=O)C1=C(C)N=C(C)O1)C1=N[N-]N=N1	REAL250004685502	0	35	-1.0	-44.74	316.50	0.15	-44.59
CSCC[C@H](NC(=O)C1=C(C)N=C(C)O1)C1=NN=N[N-]1	REAL250004685502	1	35	-1.0	-44.71	316.56	0.16	-44.55
CSCC[C@H](NC(=O)CC(=O)N(C)C)C1=N[N-]N=N1	REAL250004685503	0	36	-1.0	-57.57	316.65	2.76	-54.81
CSCC[C@H](NC(=O)CC(=O)N(C)C)C1=NN=N[N-]1	REAL250004685503	1	36	-1.0	-57.56	316.71	2.78	-54.78
CSCC[C@H](NC(=O)C(C)C(F)(F)F)C1=N[N-]N=N1	REAL250004685504	0	32	-1.0	-45.80	297.52	2.80	-43.00
CSCC[C@H](NC(=O)C(C)C(F)(F)F)C1=NN=N[N-]1	REAL250004685504	1	32	-1.0	-45.83	297.58	2.82	-43.01
CSCC[C@H](NC(=O)C1=CC=CC(=O)N1)C1=N[N-]N=N1	REAL250004685505	0	33	-1.0	-45.00	302.38	1.06	-43.94
CSCC[C@H](NC(=O)C1=CC=CC(=O)N1)C1=NN=N[N-]1	REAL250004685505	1	33	-1.0	-45.03	302.44	1.08	-43.95
CSCC[C@H](NC(=O)CCC1CCC1)C1=N[N-]N=N1	REAL250004685506	0	39	-1.0	-45.49	331.87	4.63	-40.86
CSCC[C@H](NC(=O)CCC1CCC1)C1=NN=N[N-]1	REAL250004685506	1	39	-1.0	-45.50	331.93	4.64	-40.86
CSCC[C@H](NC(=O)C(C)C1CCCC1)C1=N[N-]N=N1	REAL250004685507	0	42	-1.0	-46.37	343.07	4.98	-41.39
CSCC[C@H](NC(=O)C(C)C1CCCC1)C1=NN=N[N-]1	REAL250004685507	1	42	-1.0	-46.35	343.12	5.00	-41.35
CCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685508	0	36	-1.0	-47.81	314.25	3.67	-44.14
CCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685508	1	36	-1.0	-47.81	314.31	3.68	-44.13
CSCC[C@H](NC(=O)C1=CSC=C1C)C1=N[N-]N=N1	REAL250004685509	0	33	-1.0	-46.00	305.76	3.69	-42.31
CSCC[C@H](NC(=O)C1=CSC=C1C)C1=NN=N[N-]1	REAL250004685509	1	33	-1.0	-45.98	305.82	3.70	-42.28
CSCC[C@H](NC(=O)C1=C(C)C=C(C)O1)C1=N[N-]N=N1	REAL250004685510	0	36	-1.0	-45.91	321.57	3.61	-42.30
CSCC[C@H](NC(=O)C1=C(C)C=C(C)O1)C1=NN=N[N-]1	REAL250004685510	1	36	-1.0	-45.96	321.62	3.63	-42.33
CSCC[C@H](NC(=O)CCN1C=CC=C1)C1=N[N-]N=N1	REAL250004685511	0	37	-1.0	-43.57	329.35	4.63	-38.94
CSCC[C@H](NC(=O)CCN1C=CC=C1)C1=NN=N[N-]1	REAL250004685511	1	37	-1.0	-43.57	329.40	4.64	-38.93
C=CCOCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685512	0	40	-1.0	-48.09	352.07	3.16	-44.93
C=CCOCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685512	1	40	-1.0	-48.05	352.13	3.17	-44.88
CSCC[C@H](NC(=O)C1=CN=CC(C)=C1)C1=NN=N[N-]1	REAL250004685513	0	35	-1.0	-45.54	314.03	2.96	-42.58
CSCC[C@H](NC(=O)C1=CN=CC(C)=C1)C1=N[N-]N=N1	REAL250004685513	1	35	-1.0	-45.53	313.97	2.95	-42.58
CSCC[C@H](NC(=O)CCC(F)(F)F)C1=N[N-]N=N1	REAL250004685514	0	32	-1.0	-42.79	301.78	2.93	-39.86
CSCC[C@H](NC(=O)CCC(F)(F)F)C1=NN=N[N-]1	REAL250004685514	1	32	-1.0	-42.78	301.84	2.94	-39.84
CSCC[C@H](NC(=O)C1=C(C)N=CO1)C1=N[N-]N=N1	REAL250004685515	0	32	-1.0	-45.08	294.52	-0.59	-45.67
CSCC[C@H](NC(=O)C1=C(C)N=CO1)C1=NN=N[N-]1	REAL250004685515	1	32	-1.0	-45.12	294.57	-0.58	-45.70
CSCC[C@H](NC(=O)[C@@H]1CCCC[N@@H+]1C)C1=NN=N[N-]1	REAL250004685516	1	41	-1.0	-46.05	336.79	1.91	-44.14
CSCC[C@H](NC(=O)[C@@H]1CCCCN1C)C1=NN=N[N-]1	REAL250004685516	1	41	-1.0	-46.05	336.79	1.91	-44.14
CSCC[C@H](NC(=O)C1C2CCCC21)C1=N[N-]N=N1	REAL250004685517	0	37	-1.0	-45.50	317.86	4.46	-41.04
CSCC[C@H](NC(=O)C1C2CCCC21)C1=NN=N[N-]1	REAL250004685517	1	37	-1.0	-45.50	317.92	4.48	-41.02
CSCC[C@H](NC(=O)C(C)C1CC1)C1=N[N-]N=N1	REAL250004685518	0	36	-1.0	-45.55	311.62	3.93	-41.62
CSCC[C@H](NC(=O)C(C)C1CC1)C1=NN=N[N-]1	REAL250004685518	1	36	-1.0	-45.57	311.68	3.95	-41.62
CSCC[C@H](NC(=O)C1=CC(C#N)=CN1)C1=N[N-]N=N1	REAL250004685519	0	32	-1.0	-49.44	305.73	2.35	-47.09
CSCC[C@H](NC(=O)C1=CC(C#N)=CN1)C1=NN=N[N-]1	REAL250004685519	1	32	-1.0	-49.47	305.79	2.37	-47.10
CSCC[C@H](NC(=O)CCC1=COC=C1)C1=N[N-]N=N1	REAL250004685520	0	36	-1.0	-45.88	324.29	3.52	-42.36
CSCC[C@H](NC(=O)CCC1=COC=C1)C1=NN=N[N-]1	REAL250004685520	1	36	-1.0	-45.88	324.35	3.53	-42.35
CSCC[C@H](NC(=O)C(C)(C)CC(C)C)C1=N[N-]N=N1	REAL250004685521	0	44	-1.0	-45.71	349.30	4.85	-40.86
CSCC[C@H](NC(=O)C(C)(C)CC(C)C)C1=NN=N[N-]1	REAL250004685521	1	44	-1.0	-45.73	349.36	4.86	-40.87
CSCC[C@H](NC(=O)C1=NC=CC=C1C)C1=NN=N[N-]1	REAL250004685522	0	35	-1.0	-47.26	310.84	3.06	-44.20
CSCC[C@H](NC(=O)C1=NC=CC=C1C)C1=N[N-]N=N1	REAL250004685522	1	35	-1.0	-47.29	310.79	3.04	-44.25
CC=C(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685523	0	33	-1.0	-46.38	290.46	3.07	-43.31
CC=C(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685523	1	33	-1.0	-46.38	290.51	3.08	-43.30
CSCC[C@H](NC(=O)C(C)=C(C)C)C1=N[N-]N=N1	REAL250004685524	0	36	-1.0	-45.96	305.57	3.75	-42.21
CSCC[C@H](NC(=O)C(C)=C(C)C)C1=NN=N[N-]1	REAL250004685524	1	36	-1.0	-45.94	305.63	3.77	-42.17
CCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCC1	REAL250004685525	0	39	-1.0	-46.63	326.05	4.04	-42.59
CCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCC1	REAL250004685525	1	39	-1.0	-46.59	326.11	4.06	-42.53
CSCC[C@H](NC(=O)C1C(C)(C)C1(C)C)C1=N[N-]N=N1	REAL250004685526	0	42	-1.0	-45.22	340.56	4.86	-40.36
CSCC[C@H](NC(=O)C1C(C)(C)C1(C)C)C1=NN=N[N-]1	REAL250004685526	1	42	-1.0	-45.27	340.62	4.87	-40.40
CSCC[C@H](NC(=O)CCC1=NN=CN1)C1=N[N-]N=N1	REAL250004685527	0	35	-1.0	-51.64	317.55	2.98	-48.66
CSCC[C@H](NC(=O)CCC1=NN=CN1)C1=NN=N[N-]1	REAL250004685527	1	35	-1.0	-51.66	317.61	3.00	-48.66
CSC=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685528	0	31	-1.0	-44.79	297.77	2.71	-42.08
CSC=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685528	1	31	-1.0	-44.79	297.82	2.73	-42.06
CSCC[C@H](NC(=O)CCC1CCOC1)C1=N[N-]N=N1	REAL250004685529	0	40	-1.0	-45.54	338.84	2.59	-42.95
CSCC[C@H](NC(=O)CCC1CCOC1)C1=NN=N[N-]1	REAL250004685529	1	40	-1.0	-45.55	338.90	2.61	-42.94
CSCC[C@H](NC(=O)CN1C=CN=N1)C1=NN=N[N-]1	REAL250004685530	0	32	-1.0	-53.90	296.28	0.91	-52.99
CSCC[C@H](NC(=O)CN1C=CN=N1)C1=N[N-]N=N1	REAL250004685530	1	32	-1.0	-53.88	296.23	0.90	-52.98
CSCC[C@H](NC(=O)C1=CC=C(C=O)N1)C1=N[N-]N=N1	REAL250004685531	0	33	-1.0	-48.77	309.25	1.49	-47.28
CSCC[C@H](NC(=O)C1=CC=C(C=O)N1)C1=NN=N[N-]1	REAL250004685531	1	33	-1.0	-48.78	309.30	1.50	-47.28
CSCC[C@H](NC(=O)C1=C(C)NC=C1)C1=N[N-]N=N1	REAL250004685532	0	34	-1.0	-48.96	302.99	2.51	-46.45
CSCC[C@H](NC(=O)C1=C(C)NC=C1)C1=NN=N[N-]1	REAL250004685532	1	34	-1.0	-48.98	303.04	2.53	-46.45
CSCC[C@H](NC(=O)C1(C)CCC1)C1=N[N-]N=N1	REAL250004685533	0	36	-1.0	-46.75	306.07	3.58	-43.17
CSCC[C@H](NC(=O)C1(C)CCC1)C1=NN=N[N-]1	REAL250004685533	1	36	-1.0	-46.74	306.13	3.60	-43.14
C=CCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685534	0	36	-1.0	-45.56	317.95	3.89	-41.67
C=CCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685534	1	36	-1.0	-45.54	318.01	3.90	-41.64
CSCC[C@H](NC(=O)C1CC12CCCC2)C1=N[N-]N=N1	REAL250004685535	0	40	-1.0	-46.30	335.15	5.07	-41.23
CSCC[C@H](NC(=O)C1CC12CCCC2)C1=NN=N[N-]1	REAL250004685535	1	40	-1.0	-46.31	335.21	5.08	-41.23
CSCC[C@H](NC(=O)C1CC(F)(F)C1)C1=N[N-]N=N1	REAL250004685536	0	33	-1.0	-43.97	302.13	3.23	-40.74
CSCC[C@H](NC(=O)C1CC(F)(F)C1)C1=NN=N[N-]1	REAL250004685536	1	33	-1.0	-44.00	302.19	3.24	-40.76
CSCC[C@H](NC(=O)C1=CC(=O)NC=C1)C1=N[N-]N=N1	REAL250004685537	0	33	-1.0	-55.12	302.51	1.00	-54.12
CSCC[C@H](NC(=O)C1=CC(=O)NC=C1)C1=NN=N[N-]1	REAL250004685537	1	33	-1.0	-55.12	302.56	1.01	-54.11
CCCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685538	0	39	-1.0	-46.85	332.92	4.64	-42.21
CCCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685538	1	39	-1.0	-46.86	332.98	4.66	-42.20
CCC(CC)(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685539	0	44	-1.0	-47.26	346.67	4.45	-42.81
CCC(CC)(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685539	1	44	-1.0	-47.27	346.73	4.47	-42.80
CSCC[C@H](NC(=O)C1=CCCC1)C1=N[N-]N=N1	REAL250004685540	0	34	-1.0	-46.06	298.73	3.65	-42.41
CSCC[C@H](NC(=O)C1=CCCC1)C1=NN=N[N-]1	REAL250004685540	1	34	-1.0	-46.04	298.78	3.66	-42.38
CSCC[C@H](NC(=O)CC1=NNC(C)=C1)C1=N[N-]N=N1	REAL250004685541	0	36	-1.0	-48.96	323.99	1.67	-47.29
CSCC[C@H](NC(=O)CC1=NNC(C)=C1)C1=NN=N[N-]1	REAL250004685541	1	36	-1.0	-48.97	324.05	1.68	-47.29
CSCC[C@H](NC(=O)CC1=CC(C)=NN1)C1=N[N-]N=N1	REAL250004685541	1	36	-1.0	-48.96	323.99	1.67	-47.29
CSCC[C@H](NC(=O)CC1=CC(C)=NN1)C1=NN=N[N-]1	REAL250004685541	1	36	-1.0	-48.97	324.05	1.68	-47.29
CSCC[C@H](NC(=O)C1=CN(C)C=C1)C1=N[N-]N=N1	REAL250004685542	0	34	-1.0	-49.76	307.57	3.67	-46.09
CSCC[C@H](NC(=O)C1=CN(C)C=C1)C1=NN=N[N-]1	REAL250004685542	1	34	-1.0	-49.73	307.62	3.69	-46.04
CSCC[C@H](NC(=O)C=C1CCC1)C1=N[N-]N=N1	REAL250004685543	0	34	-1.0	-46.22	301.31	3.77	-42.45
CSCC[C@H](NC(=O)C=C1CCC1)C1=NN=N[N-]1	REAL250004685543	1	34	-1.0	-46.27	301.37	3.79	-42.48
COCC(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685544	0	39	-1.0	-47.26	333.31	2.25	-45.01
COCC(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685544	1	39	-1.0	-47.24	333.37	2.27	-44.97
CSCC[C@H](NC(=O)CC1CCCCO1)C1=N[N-]N=N1	REAL250004685545	0	40	-1.0	-49.70	336.26	3.68	-46.02
CSCC[C@H](NC(=O)CC1CCCCO1)C1=NN=N[N-]1	REAL250004685545	1	40	-1.0	-49.71	336.32	3.69	-46.02
CSCC[C@H](NC(=O)C1(C)CCCO1)C1=N[N-]N=N1	REAL250004685546	0	37	-1.0	-46.76	316.22	1.99	-44.77
CSCC[C@H](NC(=O)C1(C)CCCO1)C1=NN=N[N-]1	REAL250004685546	1	37	-1.0	-46.78	316.27	2.01	-44.77
CCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)COC1	REAL250004685547	0	37	-1.0	-46.64	315.04	1.78	-44.86
CCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)COC1	REAL250004685547	1	37	-1.0	-46.64	315.09	1.80	-44.84
CSCC[C@H](NC(=O)CC1=CC=CN=C1)C1=N[N-]N=N1	REAL250004685549	0	35	-1.0	-47.21	316.99	2.98	-44.23
CSCC[C@H](NC(=O)CC1=CC=CN=C1)C1=NN=N[N-]1	REAL250004685549	1	35	-1.0	-47.23	317.05	2.99	-44.24
CSCC[C@H](NC(=O)C1CCNC(=O)C1)C1=N[N-]N=N1	REAL250004685550	0	37	-1.0	-45.85	320.64	0.35	-45.50
CSCC[C@H](NC(=O)C1CCNC(=O)C1)C1=NN=N[N-]1	REAL250004685550	1	37	-1.0	-45.85	320.69	0.36	-45.49
CSCC[C@H](NC(=O)C(F)=C1CCCC1)C1=N[N-]N=N1	REAL250004685551	0	37	-1.0	-42.59	322.91	4.46	-38.13
CSCC[C@H](NC(=O)C(F)=C1CCCC1)C1=NN=N[N-]1	REAL250004685551	1	37	-1.0	-42.66	322.97	4.47	-38.19
CCC1(C)CC1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685552	0	39	-1.0	-45.77	326.33	4.36	-41.41
CCC1(C)CC1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685552	1	39	-1.0	-45.75	326.39	4.38	-41.37
CCCC(C)(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685553	0	39	-1.0	-42.64	330.74	0.63	-42.01
CCCC(C)(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685553	1	39	-1.0	-42.59	330.80	0.65	-41.94
CSCC[C@H](NC(=O)C1CC12CCC2)C1=N[N-]N=N1	REAL250004685554	0	37	-1.0	-46.28	319.97	4.49	-41.79
CSCC[C@H](NC(=O)C1CC12CCC2)C1=NN=N[N-]1	REAL250004685554	1	37	-1.0	-46.26	320.03	4.51	-41.75
CSCC[C@H](NC(=O)C1=CN=CC(F)=C1)C1=NN=N[N-]1	REAL250004685555	0	32	-1.0	-43.56	299.00	2.39	-41.17
CSCC[C@H](NC(=O)C1=CN=CC(F)=C1)C1=N[N-]N=N1	REAL250004685555	1	32	-1.0	-43.49	298.94	2.37	-41.12
CCCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCC1	REAL250004685556	0	42	-1.0	-47.47	349.76	4.90	-42.57
CCCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCC1	REAL250004685556	1	42	-1.0	-47.46	349.82	4.91	-42.55
CCC(=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1)CC	REAL250004685557	0	39	-1.0	-44.59	331.90	4.56	-40.03
CCC(=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)CC	REAL250004685557	1	39	-1.0	-44.60	331.95	4.58	-40.02
CSCC[C@H](NC(=O)C1(C#N)CC(C)C1)C1=N[N-]N=N1	REAL250004685558	0	37	-1.0	-40.03	328.70	3.85	-36.18
CSCC[C@H](NC(=O)C1(C#N)CC(C)C1)C1=NN=N[N-]1	REAL250004685558	1	37	-1.0	-40.00	328.75	3.87	-36.13
CSCC[C@H](NC(=O)CC1CCC(C)C1)C1=N[N-]N=N1	REAL250004685559	0	42	-1.0	-45.84	345.89	5.02	-40.82
CSCC[C@H](NC(=O)CC1CCC(C)C1)C1=NN=N[N-]1	REAL250004685559	1	42	-1.0	-45.87	345.95	5.03	-40.84
CCC(CC)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685560	0	41	-1.0	-45.18	336.63	4.41	-40.77
CCC(CC)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685560	1	41	-1.0	-45.19	336.68	4.43	-40.76
CC=C(C=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1)CC	REAL250004685561	0	40	-1.0	-45.78	347.09	5.01	-40.77
CC=C(C=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)CC	REAL250004685561	1	40	-1.0	-45.75	347.14	5.02	-40.73
CSCC[C@H](NC(=O)C=C1CCC(C)C1)C1=N[N-]N=N1	REAL250004685562	0	40	-1.0	-46.05	338.40	5.01	-41.04
CSCC[C@H](NC(=O)C=C1CCC(C)C1)C1=NN=N[N-]1	REAL250004685562	1	40	-1.0	-46.05	338.46	5.03	-41.02
CSCC[C@H](NC(=O)C1(C(C)C)CC1)C1=N[N-]N=N1	REAL250004685563	0	39	-1.0	-47.01	327.81	4.11	-42.90
CSCC[C@H](NC(=O)C1(C(C)C)CC1)C1=NN=N[N-]1	REAL250004685563	1	39	-1.0	-47.04	327.87	4.12	-42.92
CSCC[C@H](NC(=O)C1CCSC1)C1=N[N-]N=N1	REAL250004685564	0	34	-1.0	-43.96	305.91	3.37	-40.59
CSCC[C@H](NC(=O)C1CCSC1)C1=NN=N[N-]1	REAL250004685564	1	34	-1.0	-43.92	305.97	3.38	-40.54
CSCC[C@H](NC(=O)C1CC(C)C1)C1=N[N-]N=N1	REAL250004685565	0	36	-1.0	-46.01	308.62	3.65	-42.36
CSCC[C@H](NC(=O)C1CC(C)C1)C1=NN=N[N-]1	REAL250004685565	1	36	-1.0	-46.01	308.68	3.66	-42.35
CSCC[C@H](NC(=O)C(C)=C1CCCC1)C1=N[N-]N=N1	REAL250004685566	0	40	-1.0	-46.89	333.36	5.08	-41.81
CSCC[C@H](NC(=O)C(C)=C1CCCC1)C1=NN=N[N-]1	REAL250004685566	1	40	-1.0	-46.87	333.41	5.09	-41.78
CSCC[C@H](NC(=O)C1(O)CCCCC1)C1=N[N-]N=N1	REAL250004685567	0	40	-1.0	-43.91	330.42	1.43	-42.48
CSCC[C@H](NC(=O)C1(O)CCCCC1)C1=NN=N[N-]1	REAL250004685567	1	40	-1.0	-43.94	330.48	1.45	-42.49
CSCC[C@H](NC(=O)C1(O)CCCC1)C1=N[N-]N=N1	REAL250004685568	0	37	-1.0	-47.07	313.42	0.63	-46.44
CSCC[C@H](NC(=O)C1(O)CCCC1)C1=NN=N[N-]1	REAL250004685568	1	37	-1.0	-47.04	313.47	0.65	-46.39
COCC(C)(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685569	0	37	-1.0	-41.57	324.74	-1.43	-43.00
COCC(C)(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685569	1	37	-1.0	-41.57	324.80	-1.41	-42.98
CSCC[C@H](NC(=O)C1(C)CC1)C1=N[N-]N=N1	REAL250004685570	0	33	-1.0	-46.12	290.40	3.15	-42.97
CSCC[C@H](NC(=O)C1(C)CC1)C1=NN=N[N-]1	REAL250004685570	1	33	-1.0	-46.13	290.46	3.16	-42.97
CSCC[C@H](NC(=O)C1=CN(C)C=N1)C1=NN=N[N-]1	REAL250004685571	0	33	-1.0	-50.84	303.16	3.32	-47.52
CSCC[C@H](NC(=O)C1=CN(C)C=N1)C1=N[N-]N=N1	REAL250004685571	1	33	-1.0	-50.84	303.10	3.31	-47.53
CSCC[C@H](NC(=O)C1=CC(C)=C(C)O1)C1=N[N-]N=N1	REAL250004685572	0	36	-1.0	-46.22	323.29	3.53	-42.69
CSCC[C@H](NC(=O)C1=CC(C)=C(C)O1)C1=NN=N[N-]1	REAL250004685572	1	36	-1.0	-46.22	323.35	3.55	-42.67
C=CCC(CC=C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685573	0	40	-1.0	-44.51	344.26	4.68	-39.83
C=CCC(CC=C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685573	1	40	-1.0	-44.48	344.32	4.68	-39.80
CSCC[C@H](NC(=O)C1=C(C)C=C(C)N1)C1=N[N-]N=N1	REAL250004685574	0	37	-1.0	-47.13	324.52	3.12	-44.01
CSCC[C@H](NC(=O)C1=C(C)C=C(C)N1)C1=NN=N[N-]1	REAL250004685574	1	37	-1.0	-47.11	324.58	3.13	-43.98
CCC1CCC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)O1	REAL250004685575	0	40	-1.0	-50.21	340.66	3.89	-46.32
CCC1CCC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)O1	REAL250004685575	1	40	-1.0	-50.24	340.72	3.90	-46.34
CCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCCC1	REAL250004685576	0	42	-1.0	-47.21	341.02	4.82	-42.39
CCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCCC1	REAL250004685576	1	42	-1.0	-47.22	341.08	4.83	-42.39
CSCC[C@H](NC(=O)C(C1CC1)C1CC1)C1=N[N-]N=N1	REAL250004685577	0	40	-1.0	-44.98	343.81	5.40	-39.58
CSCC[C@H](NC(=O)C(C1CC1)C1CC1)C1=NN=N[N-]1	REAL250004685577	1	40	-1.0	-44.97	343.87	5.41	-39.56
CSCC[C@H](NC(=O)C(O)C(C)(C)C)C1=N[N-]N=N1	REAL250004685578	0	39	-1.0	-44.80	323.03	0.81	-43.99
CSCC[C@H](NC(=O)C(O)C(C)(C)C)C1=NN=N[N-]1	REAL250004685578	1	39	-1.0	-44.77	323.09	0.83	-43.94
CSCC[C@H](NC(=O)[C@H]1CC1(C)C)C1=N[N-]N=N1	REAL250004685579	0	36	-1.0	-45.30	309.26	3.77	-41.53
CSCC[C@H](NC(=O)[C@H]1CC1(C)C)C1=NN=N[N-]1	REAL250004685579	1	36	-1.0	-45.33	309.32	3.78	-41.55
CNC(=O)NCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685580	0	35	-1.0	-45.54	315.67	-1.88	-47.42
CNC(=O)NCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685580	1	35	-1.0	-45.56	315.73	-1.87	-47.43
CSCC[C@H](NC(=O)C1CCO1)C1=N[N-]N=N1	REAL250004685581	0	31	-1.0	-49.73	281.04	1.30	-48.43
CSCC[C@H](NC(=O)C1CCO1)C1=NN=N[N-]1	REAL250004685581	1	31	-1.0	-49.71	281.09	1.32	-48.39
CSCC[C@H](NC(=O)C1=CC=C(C)C=N1)C1=NN=N[N-]1	REAL250004685582	0	35	-1.0	-47.39	316.25	3.02	-44.37
CSCC[C@H](NC(=O)C1=CC=C(C)C=N1)C1=N[N-]N=N1	REAL250004685582	1	35	-1.0	-47.42	316.20	3.01	-44.41
CSCC[C@H](NC(=O)CC1=CC=C(C)O1)C1=N[N-]N=N1	REAL250004685583	0	36	-1.0	-48.47	324.82	3.72	-44.75
CSCC[C@H](NC(=O)CC1=CC=C(C)O1)C1=NN=N[N-]1	REAL250004685583	1	36	-1.0	-48.52	324.88	3.73	-44.79
CCCC(C(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C(C)C	REAL250004685584	0	44	-1.0	-44.95	351.30	5.13	-39.82
CCCC(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C(C)C	REAL250004685584	1	44	-1.0	-44.96	351.36	5.14	-39.82
CCC(C)C(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685585	0	39	-1.0	-45.08	327.72	1.85	-43.23
CCC(C)C(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685585	1	39	-1.0	-45.09	327.78	1.86	-43.23
CSCC[C@H](NC(=O)C1CC(=O)C1)C1=N[N-]N=N1	REAL250004685586	0	32	-1.0	-54.94	291.16	2.14	-52.80
CSCC[C@H](NC(=O)C1CC(=O)C1)C1=NN=N[N-]1	REAL250004685586	1	32	-1.0	-54.92	291.22	2.15	-52.77
CSCC[C@H](NC(=O)C(C)(C)F)C1=N[N-]N=N1	REAL250004685587	0	32	-1.0	-41.15	287.82	2.50	-38.65
CSCC[C@H](NC(=O)C(C)(C)F)C1=NN=N[N-]1	REAL250004685587	1	32	-1.0	-41.17	287.88	2.51	-38.66
CSCC[C@H](NC(=O)C1=CN=CO1)C1=NN=N[N-]1	REAL250004685588	0	29	-1.0	-45.11	276.61	-1.19	-46.30
CSCC[C@H](NC(=O)C1=CN=CO1)C1=N[N-]N=N1	REAL250004685588	1	29	-1.0	-45.14	276.55	-1.20	-46.34
CCCC(CCC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685589	0	44	-1.0	-45.99	359.58	5.08	-40.91
CCCC(CCC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685589	1	44	-1.0	-45.98	359.64	5.10	-40.88
CSCC[C@H](NC(=O)C1=CC=NN=C1C)C1=N[N-]N=N1	REAL250004685590	0	34	-1.0	-44.45	304.15	1.90	-42.55
CSCC[C@H](NC(=O)C1=CC=NN=C1C)C1=NN=N[N-]1	REAL250004685590	1	34	-1.0	-44.45	304.21	1.91	-42.54
CSCC[C@H](NC(=O)C1=C(C)OCCC1)C1=N[N-]N=N1	REAL250004685591	0	38	-1.0	-45.14	319.38	3.23	-41.91
CSCC[C@H](NC(=O)C1=C(C)OCCC1)C1=NN=N[N-]1	REAL250004685591	1	38	-1.0	-45.14	319.44	3.24	-41.90
COCC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685592	0	39	-1.0	-44.17	332.18	2.20	-41.97
COCC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685592	1	39	-1.0	-44.18	332.24	2.22	-41.96
CSCC[C@H](NC(=O)CN1CCCC1)C1=N[N-]N=N1	REAL250004685593	0	38	-1.0	-45.37	318.19	1.03	-44.34
CSCC[C@H](NC(=O)CN1CCCC1)C1=NN=N[N-]1	REAL250004685593	1	38	-1.0	-45.37	318.19	1.03	-44.34
CSCC[C@H](NC(=O)CC(C)SC)C1=N[N-]N=N1	REAL250004685594	0	36	-1.0	-45.61	322.70	3.58	-42.03
CSCC[C@H](NC(=O)CC(C)SC)C1=NN=N[N-]1	REAL250004685594	1	36	-1.0	-45.59	322.76	3.60	-41.99
CSCC[C@H](NC(=O)C1(NC(N)=O)CC1)C1=N[N-]N=N1	REAL250004685595	0	36	-1.0	-62.04	324.41	-2.29	-64.33
CSCC[C@H](NC(=O)C1(NC(N)=O)CC1)C1=NN=N[N-]1	REAL250004685595	1	36	-1.0	-62.04	324.47	-2.27	-64.31
COCCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685596	0	40	-1.0	-46.94	345.09	2.93	-44.01
COCCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685596	1	40	-1.0	-46.98	345.15	2.94	-44.04
CCC(SC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685597	0	36	-1.0	-44.27	322.62	3.43	-40.84
CCC(SC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685597	1	36	-1.0	-44.30	322.67	3.44	-40.86
CSCC[C@H](NC(=O)C(C)N1C=CC=C1)C1=N[N-]N=N1	REAL250004685598	0	37	-1.0	-48.17	325.44	4.52	-43.65
CSCC[C@H](NC(=O)C(C)N1C=CC=C1)C1=NN=N[N-]1	REAL250004685598	1	37	-1.0	-48.17	325.50	4.53	-43.64
CC[N@H+](CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C1CC1	REAL250004685599	0	41	-1.0	-46.11	340.71	2.26	-43.85
CC[N@@H+](CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C1CC1	REAL250004685599	1	41	-1.0	-46.12	340.77	2.27	-43.85
CCN(CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C1CC1	REAL250004685599	1	41	-1.0	-46.11	340.71	2.26	-43.85
CCN(CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C1CC1	REAL250004685599	1	41	-1.0	-46.12	340.77	2.27	-43.85
CSCC[C@H](NC(=O)C1=NN=CN1)C1=N[N-]N=N1	REAL250004685600	0	29	-1.0	-45.89	275.37	1.50	-44.39
C=CC(=O)NCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685601	0	37	-1.0	-54.72	335.09	0.63	-54.09
C=CC(=O)NCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685601	1	37	-1.0	-54.76	335.15	0.64	-54.12
CSCC[C@H](NC(=O)COC1(C)CCC1)C1=N[N-]N=N1	REAL250004685602	0	40	-1.0	-48.84	339.33	3.90	-44.94
CSCC[C@H](NC(=O)COC1(C)CCC1)C1=NN=N[N-]1	REAL250004685602	1	40	-1.0	-48.84	339.39	3.92	-44.92
CSCC[C@H](NC(=O)C1CCCCO1)C1=N[N-]N=N1	REAL250004685603	0	37	-1.0	-48.39	316.08	3.15	-45.24
CSCC[C@H](NC(=O)C1CCCCO1)C1=NN=N[N-]1	REAL250004685603	1	37	-1.0	-48.38	316.14	3.17	-45.21
CSCC[C@H](NC(=O)C1=C(C)CCC1)C1=N[N-]N=N1	REAL250004685604	0	37	-1.0	-45.80	315.70	4.34	-41.46
CSCC[C@H](NC(=O)C1=C(C)CCC1)C1=NN=N[N-]1	REAL250004685604	1	37	-1.0	-45.81	315.76	4.36	-41.45
CSCC[C@H](NC(=O)C1NN=C(C)C1=O)C1=N[N-]N=N1	REAL250004685605	0	34	-1.0	-41.64	312.85	-0.47	-42.11
CSCC[C@H](NC(=O)C1NN=C(C)C1=O)C1=NN=N[N-]1	REAL250004685605	1	34	-1.0	-41.69	312.91	-0.45	-42.14
CCC(C)OCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685606	0	39	-1.0	-48.44	337.76	3.64	-44.80
CCC(C)OCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685606	1	39	-1.0	-48.44	337.82	3.65	-44.79
CSCC[C@H](NC(=O)CC(O)C(C)C)C1=N[N-]N=N1	REAL250004685607	0	39	-1.0	-48.33	330.99	1.42	-46.91
CSCC[C@H](NC(=O)CC(O)C(C)C)C1=NN=N[N-]1	REAL250004685607	1	39	-1.0	-48.30	331.05	1.44	-46.86
CSCC[C@H](NC(=O)CC1COC(=O)C1)C1=N[N-]N=N1	REAL250004685609	0	36	-1.0	-47.98	319.05	2.97	-45.01
CSCC[C@H](NC(=O)CC1COC(=O)C1)C1=NN=N[N-]1	REAL250004685609	1	36	-1.0	-48.00	319.11	2.99	-45.01
CSCC[C@H](NC(=O)C1=CC(C)=NC=N1)C1=N[N-]N=N1	REAL250004685610	0	34	-1.0	-43.93	311.47	2.78	-41.15
CSCC[C@H](NC(=O)C1=CC(C)=NC=N1)C1=NN=N[N-]1	REAL250004685610	1	34	-1.0	-43.94	311.53	2.80	-41.14
CSCC[C@H](NC(=O)CC1=CC=CO1)C1=N[N-]N=N1	REAL250004685611	0	33	-1.0	-48.04	302.91	2.90	-45.14
CSCC[C@H](NC(=O)CC1=CC=CO1)C1=NN=N[N-]1	REAL250004685611	1	33	-1.0	-48.04	302.96	2.91	-45.13
CCCC(O)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685612	0	39	-1.0	-48.60	335.81	1.69	-46.91
CCCC(O)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685612	1	39	-1.0	-48.60	335.87	1.70	-46.90
CSCC[C@H](NC(=O)C1CC1(C)C)C1=N[N-]N=N1	REAL250004685613	0	36	-1.0	-45.59	309.27	3.77	-41.82
CSCC[C@H](NC(=O)C1CC1(C)C)C1=NN=N[N-]1	REAL250004685613	1	36	-1.0	-45.58	309.33	3.78	-41.80
CSCC[C@H](NC(=O)C1=CC=C(C#N)N1)C1=N[N-]N=N1	REAL250004685614	0	32	-1.0	-43.62	305.96	2.17	-41.45
CSCC[C@H](NC(=O)C1=CC=C(C#N)N1)C1=NN=N[N-]1	REAL250004685614	1	32	-1.0	-43.62	306.02	2.19	-41.43
CCOC=C(C#N)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685615	0	35	-1.0	-45.28	327.78	2.49	-42.79
CCOC=C(C#N)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685615	1	35	-1.0	-45.26	327.84	2.50	-42.76
CSCC[C@H](NC(=O)C12CCC(CC1)C2)C1=N[N-]N=N1	REAL250004685616	0	40	-1.0	-46.57	330.75	4.59	-41.98
CSCC[C@H](NC(=O)C12CCC(CC1)C2)C1=NN=N[N-]1	REAL250004685616	1	40	-1.0	-46.61	330.81	4.60	-42.01
CCC1=NC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=CO1	REAL250004685617	0	35	-1.0	-45.40	320.02	0.18	-45.22
CCC1=NC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=CO1	REAL250004685617	1	35	-1.0	-45.42	320.07	0.20	-45.22
CSCC[C@H](NC(=O)C1=CC=C(F)C=N1)C1=NN=N[N-]1	REAL250004685618	0	32	-1.0	-43.55	301.21	2.46	-41.09
CSCC[C@H](NC(=O)C1=CC=C(F)C=N1)C1=N[N-]N=N1	REAL250004685618	1	32	-1.0	-43.55	301.15	2.45	-41.10
CCC(C)=C(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685619	0	39	-1.0	-45.34	326.44	4.49	-40.85
CCC(C)=C(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685619	1	39	-1.0	-45.33	326.50	4.50	-40.83
CSCC[C@H](NC(=O)CCCCO)C1=N[N-]N=N1	REAL250004685620	0	36	-1.0	-46.17	316.56	-0.01	-46.18
CSCC[C@H](NC(=O)CCCCO)C1=NN=N[N-]1	REAL250004685620	1	36	-1.0	-46.16	316.62	0.01	-46.15
CSCC[C@H](NC(=O)C1=CSN=C1C)C1=N[N-]N=N1	REAL250004685621	0	32	-1.0	-43.54	299.85	2.33	-41.21
CSCC[C@H](NC(=O)C1=CSN=C1C)C1=NN=N[N-]1	REAL250004685621	1	32	-1.0	-43.55	299.91	2.35	-41.20
CSCC[C@H](NC(=O)C1(C)COC1)C1=N[N-]N=N1	REAL250004685622	0	34	-1.0	-47.12	297.89	0.86	-46.26
CSCC[C@H](NC(=O)C1(C)COC1)C1=NN=N[N-]1	REAL250004685622	1	34	-1.0	-47.12	297.95	0.87	-46.25
CSCC[C@H](NC(=O)CC(=O)NC1CC1)C1=N[N-]N=N1	REAL250004685623	0	37	-1.0	-56.96	329.84	2.50	-54.46
CSCC[C@H](NC(=O)CC(=O)NC1CC1)C1=NN=N[N-]1	REAL250004685623	1	37	-1.0	-56.98	329.89	2.52	-54.46
C#CCNC(=O)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685624	0	35	-1.0	-56.16	325.49	2.15	-54.01
C#CCNC(=O)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685624	1	35	-1.0	-56.11	325.55	2.17	-53.94
CSCC[C@H](NC(=O)C1CCCC1C)C1=N[N-]N=N1	REAL250004685625	0	39	-1.0	-46.69	325.42	4.26	-42.43
CSCC[C@H](NC(=O)C1CCCC1C)C1=NN=N[N-]1	REAL250004685625	1	39	-1.0	-46.69	325.48	4.27	-42.42
CSCC[C@H](NC(=O)C1CCOC1C)C1=N[N-]N=N1	REAL250004685626	0	37	-1.0	-46.76	317.52	1.87	-44.89
CSCC[C@H](NC(=O)C1CCOC1C)C1=NN=N[N-]1	REAL250004685626	1	37	-1.0	-46.75	317.58	1.88	-44.87
CSCC[C@H](NC(=O)C1CCC=CO1)C1=N[N-]N=N1	REAL250004685627	0	35	-1.0	-47.80	307.64	3.43	-44.37
CSCC[C@H](NC(=O)C1CCC=CO1)C1=NN=N[N-]1	REAL250004685627	1	35	-1.0	-47.83	307.70	3.45	-44.38
CSCC[C@H](NC(=O)COC(C)(C)C)C1=N[N-]N=N1	REAL250004685628	0	39	-1.0	-48.27	331.02	3.22	-45.05
CSCC[C@H](NC(=O)COC(C)(C)C)C1=NN=N[N-]1	REAL250004685628	1	39	-1.0	-48.29	331.08	3.24	-45.05
CSCC[C@H](NC(=O)C1=CNC(C#N)=C1)C1=N[N-]N=N1	REAL250004685629	0	32	-1.0	-50.34	305.65	2.22	-48.12
CSCC[C@H](NC(=O)C1=CNC(C#N)=C1)C1=NN=N[N-]1	REAL250004685629	1	32	-1.0	-50.36	305.71	2.23	-48.13
C#CCCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685630	0	37	-1.0	-45.89	332.42	4.63	-41.26
C#CCCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685630	1	37	-1.0	-45.92	332.48	4.64	-41.28
COCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685631	0	37	-1.0	-51.75	327.52	2.14	-49.61
COCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685631	1	37	-1.0	-51.76	327.58	2.15	-49.61
CSCC[C@H](NC(=O)C(C)(Cl)Cl)C1=NN=N[N-]1	REAL250004685632	0	29	-1.0	-38.99	292.71	2.95	-36.04
CSCC[C@H](NC(=O)C(C)(Cl)Cl)C1=N[N-]N=N1	REAL250004685632	1	29	-1.0	-39.02	292.65	2.93	-36.09
CSCC[C@H](NC(=O)C1=CC=CC(F)=N1)C1=NN=N[N-]1	REAL250004685633	0	32	-1.0	-46.34	301.22	2.32	-44.02
CSCC[C@H](NC(=O)C1=CC=CC(F)=N1)C1=N[N-]N=N1	REAL250004685633	1	32	-1.0	-46.36	301.17	2.30	-44.06
CSCC[C@H](NC(=O)C(C)N1C=NC=N1)C1=NN=N[N-]1	REAL250004685634	0	35	-1.0	-52.83	315.78	3.98	-48.85
CSCC[C@H](NC(=O)C(C)N1C=NC=N1)C1=N[N-]N=N1	REAL250004685634	1	35	-1.0	-52.80	315.72	3.96	-48.84
CSCC[C@H](NC(=O)[C@@H]1CCCO1)C1=N[N-]N=N1	REAL250004685635	0	34	-1.0	-48.79	298.27	2.35	-46.44
CSCC[C@H](NC(=O)[C@@H]1CCCO1)C1=NN=N[N-]1	REAL250004685635	1	34	-1.0	-48.78	298.33	2.37	-46.41
CSCC[C@H](NC(=O)[C@H]1CCCO1)C1=N[N-]N=N1	REAL250004685636	0	34	-1.0	-49.90	298.56	2.35	-47.55
CSCC[C@H](NC(=O)[C@H]1CCCO1)C1=NN=N[N-]1	REAL250004685636	1	34	-1.0	-49.86	298.61	2.37	-47.49
C#CCOCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685637	0	35	-1.0	-45.22	323.46	2.36	-42.86
C#CCOCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685637	1	35	-1.0	-45.22	323.52	2.38	-42.84
CSCC[C@H](NC(=O)CC(C)(O)C1CC1)C1=N[N-]N=N1	REAL250004685638	0	40	-1.0	-48.13	334.19	2.18	-45.95
CSCC[C@H](NC(=O)CC(C)(O)C1CC1)C1=NN=N[N-]1	REAL250004685638	1	40	-1.0	-48.09	334.25	2.20	-45.89
CCC(CC)C(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685639	0	44	-1.0	-44.59	346.31	4.93	-39.66
CCC(CC)C(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685639	1	44	-1.0	-44.61	346.37	4.94	-39.67
CSCC[C@H](NC(=O)C1CCOC(C)C1)C1=N[N-]N=N1	REAL250004685640	0	40	-1.0	-47.59	335.59	2.68	-44.91
CSCC[C@H](NC(=O)C1CCOC(C)C1)C1=NN=N[N-]1	REAL250004685640	1	40	-1.0	-47.60	335.64	2.70	-44.90
CSCC[C@H](NC(=O)C1CCC(C)C1)C1=N[N-]N=N1	REAL250004685641	0	39	-1.0	-46.44	326.73	4.27	-42.17
CSCC[C@H](NC(=O)C1CCC(C)C1)C1=NN=N[N-]1	REAL250004685641	1	39	-1.0	-46.41	326.78	4.29	-42.12
CSCC[C@H](NC(=O)C1=CN=CN=C1)C1=NN=N[N-]1	REAL250004685642	0	31	-1.0	-43.59	287.52	2.14	-41.45
CSCC[C@H](NC(=O)C1=CN=CN=C1)C1=N[N-]N=N1	REAL250004685642	1	31	-1.0	-43.58	287.46	2.13	-41.45
CSCC[C@H](NC(=O)C1CC12CCOC2)C1=N[N-]N=N1	REAL250004685644	0	38	-1.0	-45.39	326.07	2.50	-42.89
CSCC[C@H](NC(=O)C1CC12CCOC2)C1=NN=N[N-]1	REAL250004685644	1	38	-1.0	-45.38	326.13	2.51	-42.87
CSCC[C@H](NC(=O)C1=C(N)N(C)N=C1)C1=NN=N[N-]1	REAL250004685645	0	35	-1.0	-47.07	312.67	0.86	-46.21
CSCC[C@H](NC(=O)C1=C(N)N(C)N=C1)C1=N[N-]N=N1	REAL250004685645	1	35	-1.0	-47.04	312.61	0.84	-46.20
CSCC[C@H](NC(=O)C1=CCOCC1)C1=N[N-]N=N1	REAL250004685646	0	35	-1.0	-46.70	304.87	1.91	-44.79
CSCC[C@H](NC(=O)C1=CCOCC1)C1=NN=N[N-]1	REAL250004685646	1	35	-1.0	-46.72	304.93	1.92	-44.80
CCC(C)(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685647	0	41	-1.0	-46.26	330.74	3.98	-42.28
CCC(C)(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685647	1	41	-1.0	-46.30	330.79	3.99	-42.31
COC(=O)C1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685648	0	36	-1.0	-43.06	322.49	3.45	-39.61
COC(=O)C1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685648	1	36	-1.0	-43.01	322.55	3.46	-39.55
CC#CCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685649	0	37	-1.0	-48.71	332.75	4.80	-43.91
CC#CCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685649	1	37	-1.0	-48.70	332.81	4.82	-43.88
C#CCC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685650	0	37	-1.0	-44.91	324.04	4.08	-40.83
C#CCC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685650	1	37	-1.0	-44.88	324.10	4.09	-40.79
CSCC[C@H](NC(=O)C1(C)CCOC1)C1=N[N-]N=N1	REAL250004685651	0	37	-1.0	-43.79	314.80	1.59	-42.20
CSCC[C@H](NC(=O)C1(C)CCOC1)C1=NN=N[N-]1	REAL250004685651	1	37	-1.0	-43.86	314.85	1.60	-42.26
CSCC[C@H](NC(=O)C1C=CCCC1)C1=N[N-]N=N1	REAL250004685652	0	37	-1.0	-44.87	315.14	4.25	-40.62
CSCC[C@H](NC(=O)C1C=CCCC1)C1=NN=N[N-]1	REAL250004685652	1	37	-1.0	-44.89	315.20	4.27	-40.62
COC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCC1	REAL250004685653	0	37	-1.0	-42.84	317.08	1.92	-40.92
COC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCC1	REAL250004685653	1	37	-1.0	-42.86	317.14	1.93	-40.93
COC1=NOC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=C1	REAL250004685654	0	33	-1.0	-41.11	309.26	-0.47	-41.58
COC1=NOC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=C1	REAL250004685654	1	33	-1.0	-41.10	309.20	-0.49	-41.59
CCNC(=O)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685655	0	36	-1.0	-56.95	319.72	1.65	-55.30
CCNC(=O)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685655	1	36	-1.0	-56.94	319.78	1.67	-55.27
CSCC[C@H](NC(=O)C1(C)CCCOC1)C1=N[N-]N=N1	REAL250004685656	0	40	-1.0	-50.42	328.40	2.50	-47.92
CSCC[C@H](NC(=O)C1(C)CCCOC1)C1=NN=N[N-]1	REAL250004685656	1	40	-1.0	-50.42	328.45	2.51	-47.91
C#CCCCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685657	0	40	-1.0	-47.58	353.92	5.41	-42.17
C#CCCCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685657	1	40	-1.0	-47.58	353.98	5.42	-42.16
CSCC[C@H](NC(=O)C1(O)CCC1)C1=N[N-]N=N1	REAL250004685658	0	34	-1.0	-43.37	296.98	0.01	-43.36
CSCC[C@H](NC(=O)C1(O)CCC1)C1=NN=N[N-]1	REAL250004685658	1	34	-1.0	-43.33	297.03	0.03	-43.30
CSCC[C@H](NC(=O)C1CCC(C)(C)C1)C1=N[N-]N=N1	REAL250004685659	0	42	-1.0	-45.09	346.34	4.80	-40.29
CSCC[C@H](NC(=O)C1CCC(C)(C)C1)C1=NN=N[N-]1	REAL250004685659	1	42	-1.0	-45.09	346.40	4.82	-40.27
COC(C)CCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685660	0	39	-1.0	-47.24	336.86	2.39	-44.85
COC(C)CCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685660	1	39	-1.0	-47.25	336.92	2.40	-44.85
CCC(C)C(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685661	0	41	-1.0	-45.47	333.89	4.29	-41.18
CCC(C)C(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685661	1	41	-1.0	-45.45	333.95	4.30	-41.15
CSCC[C@H](NC(=O)[C@@H]1CCC(=O)N1C)C1=N[N-]N=N1	REAL250004685662	0	37	-1.0	-50.05	323.29	1.77	-48.28
CSCC[C@H](NC(=O)[C@@H]1CCC(=O)N1C)C1=NN=N[N-]1	REAL250004685662	1	37	-1.0	-50.06	323.34	1.79	-48.27
C#CCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685663	0	31	-1.0	-44.81	289.43	3.06	-41.75
C#CCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685663	1	31	-1.0	-44.81	289.48	3.08	-41.73
C=CCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCC1	REAL250004685664	0	40	-1.0	-45.59	340.39	4.67	-40.92
C=CCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCC1	REAL250004685664	1	40	-1.0	-45.58	340.44	4.68	-40.90
COC1(CC(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCC1	REAL250004685665	0	40	-1.0	-47.81	335.36	2.64	-45.17
COC1(CC(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCC1	REAL250004685665	1	40	-1.0	-47.87	335.42	2.66	-45.21
CSCC[C@H](NC(=O)C1CCCOC1C)C1=N[N-]N=N1	REAL250004685666	0	40	-1.0	-44.47	331.28	2.66	-41.81
CSCC[C@H](NC(=O)C1CCCOC1C)C1=NN=N[N-]1	REAL250004685666	1	40	-1.0	-44.44	331.33	2.68	-41.76
C#CCCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685667	0	34	-1.0	-47.74	310.92	3.84	-43.90
C#CCCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685667	1	34	-1.0	-47.78	310.98	3.86	-43.92
CSCC[C@H](NC(=O)C1(OC(C)=O)CC1)C1=N[N-]N=N1	REAL250004685668	0	36	-1.0	-56.71	324.50	4.35	-52.36
CSCC[C@H](NC(=O)C1(OC(C)=O)CC1)C1=NN=N[N-]1	REAL250004685668	1	36	-1.0	-56.69	324.56	4.36	-52.33
CSCC[C@H](NC(=O)CC1(C)CC1)C1=N[N-]N=N1	REAL250004685669	0	36	-1.0	-45.83	313.08	3.82	-42.01
CSCC[C@H](NC(=O)CC1(C)CC1)C1=NN=N[N-]1	REAL250004685669	1	36	-1.0	-45.85	313.14	3.84	-42.01
CCC(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685671	0	38	-1.0	-45.06	318.60	3.80	-41.26
CCC(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685671	1	38	-1.0	-45.09	318.66	3.82	-41.27
CSCC[C@H](NC(=O)CC(C)(F)F)C1=N[N-]N=N1	REAL250004685672	0	32	-1.0	-51.18	294.05	2.75	-48.43
CSCC[C@H](NC(=O)CC(C)(F)F)C1=NN=N[N-]1	REAL250004685672	1	32	-1.0	-51.24	294.10	2.76	-48.48
CSCC[C@H](NC(=O)C1(C)CCCCC1)C1=N[N-]N=N1	REAL250004685673	0	42	-1.0	-47.70	335.68	4.70	-43.00
CSCC[C@H](NC(=O)C1(C)CCCCC1)C1=NN=N[N-]1	REAL250004685673	1	42	-1.0	-47.72	335.74	4.72	-43.00
CSCC[C@H](NC(=O)CCN1C=CN=N1)C1=NN=N[N-]1	REAL250004685674	0	35	-1.0	-48.48	318.41	1.52	-46.96
CSCC[C@H](NC(=O)CCN1C=CN=N1)C1=N[N-]N=N1	REAL250004685674	1	35	-1.0	-48.43	318.35	1.51	-46.92
CSCC[C@H](NC(=O)CC1OCCO1)C1=N[N-]N=N1	REAL250004685675	0	35	-1.0	-47.28	309.28	1.23	-46.05
CSCC[C@H](NC(=O)CC1OCCO1)C1=NN=N[N-]1	REAL250004685675	1	35	-1.0	-47.29	309.33	1.25	-46.04
C=CC(C)(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685676	0	39	-1.0	-45.85	320.57	4.57	-41.28
C=CC(C)(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685676	1	39	-1.0	-45.82	320.63	4.58	-41.24
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C)C1=N[N-]N=N1	REAL250004685677	0	33	-1.0	-45.96	294.04	3.22	-42.74
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C)C1=NN=N[N-]1	REAL250004685677	1	33	-1.0	-45.95	294.10	3.23	-42.72
CSCC[C@H](NC(=O)C1=COC(C)=C1)C1=N[N-]N=N1	REAL250004685678	0	33	-1.0	-48.27	302.83	2.88	-45.39
CSCC[C@H](NC(=O)C1=COC(C)=C1)C1=NN=N[N-]1	REAL250004685678	1	33	-1.0	-48.27	302.89	2.90	-45.37
CSCC[C@H](NC(=O)C=CC1=CC=CN1)C1=N[N-]N=N1	REAL250004685679	0	35	-1.0	-48.05	317.17	3.19	-44.86
CSCC[C@H](NC(=O)C=CC1=CC=CN1)C1=NN=N[N-]1	REAL250004685679	1	35	-1.0	-48.05	317.23	3.21	-44.84
CSCC[C@H](NC(=O)CCC1=CNC=N1)C1=N[N-]N=N1	REAL250004685680	0	36	-1.0	-51.09	322.87	3.10	-47.99
CSCC[C@H](NC(=O)CCC1=CNC=N1)C1=NN=N[N-]1	REAL250004685680	1	36	-1.0	-51.07	322.92	3.12	-47.95
CSCC[C@H](NC(=O)CCC1=CN=CN1)C1=N[N-]N=N1	REAL250004685680	1	36	-1.0	-48.56	322.93	3.08	-45.48
CSCC[C@H](NC(=O)C=CC1=CNC=N1)C1=N[N-]N=N1	REAL250004685681	0	34	-1.0	-51.64	313.91	3.03	-48.61
CSCC[C@H](NC(=O)C=CC1=CNC=N1)C1=NN=N[N-]1	REAL250004685681	1	34	-1.0	-51.64	313.97	3.05	-48.59
CSCC[C@H](NC(=O)C1CN(C(C)=O)C1)C1=N[N-]N=N1	REAL250004685682	0	37	-1.0	-48.45	330.13	1.54	-46.91
CSCC[C@H](NC(=O)C1CN(C(C)=O)C1)C1=NN=N[N-]1	REAL250004685682	1	37	-1.0	-48.46	330.19	1.56	-46.90
CSCC[C@H](NC(=O)C(=O)NCC1CC1)C1=N[N-]N=N1	REAL250004685683	0	37	-1.0	-41.14	332.46	1.00	-40.14
CSCC[C@H](NC(=O)C(=O)NCC1CC1)C1=NN=N[N-]1	REAL250004685683	1	37	-1.0	-41.14	332.51	1.02	-40.12
CSCC[C@H](NC(=O)C1=CCCCC1)C1=N[N-]N=N1	REAL250004685684	0	37	-1.0	-46.10	313.52	4.31	-41.79
CSCC[C@H](NC(=O)C1=CCCCC1)C1=NN=N[N-]1	REAL250004685684	1	37	-1.0	-46.10	313.57	4.33	-41.77
CSCC[C@H](NC(=O)C1CC1(C)C(C)C)C1=N[N-]N=N1	REAL250004685685	0	42	-1.0	-45.37	341.02	4.85	-40.52
CSCC[C@H](NC(=O)C1CC1(C)C(C)C)C1=NN=N[N-]1	REAL250004685685	1	42	-1.0	-45.33	341.08	4.87	-40.46
CSCC[C@H](NC(=O)CC1=COC=C1)C1=N[N-]N=N1	REAL250004685686	0	33	-1.0	-48.08	302.89	2.72	-45.36
CSCC[C@H](NC(=O)CC1=COC=C1)C1=NN=N[N-]1	REAL250004685686	1	33	-1.0	-48.07	302.95	2.74	-45.33
CSCC[C@H](NC(=O)CC1=CN=CS1)C1=NN=N[N-]1	REAL250004685687	0	32	-1.0	-48.00	306.97	2.04	-45.96
CSCC[C@H](NC(=O)CC1=CN=CS1)C1=N[N-]N=N1	REAL250004685687	1	32	-1.0	-47.99	306.91	2.02	-45.97
CSCC[C@H](NC(=O)C(C)(C)C(C)C)C1=N[N-]N=N1	REAL250004685688	0	41	-1.0	-45.84	327.33	3.96	-41.88
CSCC[C@H](NC(=O)C(C)(C)C(C)C)C1=NN=N[N-]1	REAL250004685688	1	41	-1.0	-45.81	327.39	3.97	-41.84
CSCC[C@H](NC(=O)C1=C(C)N=NN1)C1=N[N-]N=N1	REAL250004685689	0	32	-1.0	-41.86	292.42	-0.21	-42.07
CSCC[C@H](NC(=O)C1=C(C)N=NN1)C1=NN=N[N-]1	REAL250004685689	1	32	-1.0	-41.86	292.48	-0.20	-42.06
CSCC[C@H](NC(=O)C1COC(C)C1)C1=N[N-]N=N1	REAL250004685690	0	37	-1.0	-44.80	317.28	1.91	-42.89
CSCC[C@H](NC(=O)C1COC(C)C1)C1=NN=N[N-]1	REAL250004685690	1	37	-1.0	-44.79	317.34	1.93	-42.86
CSCC[C@H](NC(=O)C(F)C(C)C)C1=N[N-]N=N1	REAL250004685691	0	35	-1.0	-46.02	304.43	3.17	-42.85
CSCC[C@H](NC(=O)C(F)C(C)C)C1=NN=N[N-]1	REAL250004685691	1	35	-1.0	-45.95	304.49	3.19	-42.76
CSCC[C@H](NC(=O)C(C)(C)CO)C1=N[N-]N=N1	REAL250004685692	0	36	-1.0	-44.49	309.93	-0.20	-44.69
CSCC[C@H](NC(=O)C(C)(C)CO)C1=NN=N[N-]1	REAL250004685692	1	36	-1.0	-44.47	309.99	-0.18	-44.65
CCN1N=CC=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685693	0	36	-1.0	-44.59	319.68	2.69	-41.90
CCN1N=CC=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685693	1	36	-1.0	-44.58	319.63	2.67	-41.91
CSCC[C@H](NC(=O)C1=CCCCCC1)C1=N[N-]N=N1	REAL250004685694	0	40	-1.0	-47.01	328.44	4.88	-42.13
CSCC[C@H](NC(=O)C1=CCCCCC1)C1=NN=N[N-]1	REAL250004685694	1	40	-1.0	-47.02	328.50	4.90	-42.12
CSCC[C@H](NC(=O)C1=C(C)C=CN1C)C1=N[N-]N=N1	REAL250004685695	0	37	-1.0	-49.61	329.49	4.05	-45.56
CSCC[C@H](NC(=O)C1=C(C)C=CN1C)C1=NN=N[N-]1	REAL250004685695	1	37	-1.0	-49.65	329.54	4.06	-45.59
CSCC[C@H](NC(=O)C(C)(O)C(C)C)C1=N[N-]N=N1	REAL250004685696	0	39	-1.0	-42.98	323.95	0.63	-42.35
CSCC[C@H](NC(=O)C(C)(O)C(C)C)C1=NN=N[N-]1	REAL250004685696	1	39	-1.0	-42.94	324.01	0.64	-42.30
COC(C(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C(C)C	REAL250004685697	0	39	-1.0	-41.89	330.93	2.50	-39.39
COC(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C(C)C	REAL250004685697	1	39	-1.0	-41.89	330.99	2.52	-39.37
CSCC[C@H](NC(=O)C1CCN(C)C1=O)C1=N[N-]N=N1	REAL250004685698	0	37	-1.0	-44.72	324.26	1.66	-43.06
CSCC[C@H](NC(=O)C1CCN(C)C1=O)C1=NN=N[N-]1	REAL250004685698	1	37	-1.0	-44.74	324.32	1.68	-43.06
CSCC[C@H](NC(=O)C1CCCC1(C)C)C1=N[N-]N=N1	REAL250004685699	0	42	-1.0	-46.81	340.12	4.73	-42.08
CSCC[C@H](NC(=O)C1CCCC1(C)C)C1=NN=N[N-]1	REAL250004685699	1	42	-1.0	-46.81	340.16	4.74	-42.07
CSCC[C@H](NC(=O)C(C)(C)O)C1=N[N-]N=N1	REAL250004685700	0	33	-1.0	-44.01	292.63	-0.80	-44.81
CSCC[C@H](NC(=O)C(C)(C)O)C1=NN=N[N-]1	REAL250004685700	1	33	-1.0	-44.06	292.69	-0.79	-44.85
CSCC[C@H](NC(=O)CC1=CN=CN1C)C1=N[N-]N=N1	REAL250004685701	0	36	-1.0	-53.31	322.70	3.86	-49.45
CSCC[C@H](NC(=O)CC1=CN=CN1C)C1=NN=N[N-]1	REAL250004685701	1	36	-1.0	-53.31	322.76	3.87	-49.44
CSCC[C@H](NC(=O)C1(C)CNC(=O)C1)C1=N[N-]N=N1	REAL250004685702	0	37	-1.0	-47.45	321.59	-0.15	-47.60
CSCC[C@H](NC(=O)C1(C)CNC(=O)C1)C1=NN=N[N-]1	REAL250004685702	1	37	-1.0	-47.47	321.65	-0.14	-47.61
CSCC[C@H](NC(=O)CCC(C)(C)O)C1=N[N-]N=N1	REAL250004685703	0	39	-1.0	-44.87	332.04	0.57	-44.30
CSCC[C@H](NC(=O)CCC(C)(C)O)C1=NN=N[N-]1	REAL250004685703	1	39	-1.0	-44.89	332.10	0.59	-44.30
CSCC[C@H](NC(=O)C1(F)CCCC1)C1=N[N-]N=N1	REAL250004685704	0	36	-1.0	-41.78	311.27	3.68	-38.10
CSCC[C@H](NC(=O)C1(F)CCCC1)C1=NN=N[N-]1	REAL250004685704	1	36	-1.0	-41.83	311.33	3.70	-38.13
CSCC[C@H](NC(=O)[C@H]1C[C@@H]1C)C1=N[N-]N=N1	REAL250004685705	0	33	-1.0	-45.64	294.05	3.22	-42.42
CSCC[C@H](NC(=O)[C@H]1C[C@@H]1C)C1=NN=N[N-]1	REAL250004685705	1	33	-1.0	-45.65	294.11	3.23	-42.42
CSCC[C@H](NC(=O)C1=CC=NC=N1)C1=NN=N[N-]1	REAL250004685706	0	31	-1.0	-44.07	289.85	2.19	-41.88
CSCC[C@H](NC(=O)C1=CC=NC=N1)C1=N[N-]N=N1	REAL250004685706	1	31	-1.0	-44.03	289.79	2.17	-41.86
CSCC[C@H](NC(=O)CC1C=CCCC1)C1=N[N-]N=N1	REAL250004685707	0	40	-1.0	-45.70	334.25	4.93	-40.77
CSCC[C@H](NC(=O)CC1C=CCCC1)C1=NN=N[N-]1	REAL250004685707	1	40	-1.0	-45.73	334.31	4.95	-40.78
CSCC[C@H](NC(=O)CC1CCCC1C)C1=N[N-]N=N1	REAL250004685708	0	42	-1.0	-46.01	346.23	4.99	-41.02
CSCC[C@H](NC(=O)CC1CCCC1C)C1=NN=N[N-]1	REAL250004685708	1	42	-1.0	-46.01	346.29	5.01	-41.00
CSCC[C@H](NC(=O)C1CCC(=O)N1C)C1=N[N-]N=N1	REAL250004685709	0	37	-1.0	-52.53	326.08	2.12	-50.41
CSCC[C@H](NC(=O)C1CCC(=O)N1C)C1=NN=N[N-]1	REAL250004685709	1	37	-1.0	-52.51	326.14	2.14	-50.37
CSCC[C@H](NC(=O)C1=COC(C)=N1)C1=N[N-]N=N1	REAL250004685710	0	32	-1.0	-45.97	298.53	-0.58	-46.55
CSCC[C@H](NC(=O)C1=COC(C)=N1)C1=NN=N[N-]1	REAL250004685710	1	32	-1.0	-45.94	298.59	-0.57	-46.51
CSCC[C@H](NC(=O)[C@H](C)NC(N)=O)C1=N[N-]N=N1	REAL250004685711	0	35	-1.0	-43.89	313.30	-2.47	-46.36
CSCC[C@H](NC(=O)[C@H](C)NC(N)=O)C1=NN=N[N-]1	REAL250004685711	1	35	-1.0	-43.88	313.36	-2.46	-46.34
CSCC[C@H](NC(=O)C1CCC(F)C1)C1=N[N-]N=N1	REAL250004685712	0	36	-1.0	-52.06	311.61	3.73	-48.33
CSCC[C@H](NC(=O)C1CCC(F)C1)C1=NN=N[N-]1	REAL250004685712	1	36	-1.0	-52.02	311.67	3.75	-48.27
CSCC[C@H](NC(=O)[C@H]1CCCC(=O)N1)C1=N[N-]N=N1	REAL250004685713	0	37	-1.0	-51.75	321.93	0.61	-51.14
CSCC[C@H](NC(=O)[C@H]1CCCC(=O)N1)C1=NN=N[N-]1	REAL250004685713	1	37	-1.0	-51.74	321.99	0.63	-51.11
CSCC[C@H](NC(=O)C1(F)CCC1)C1=N[N-]N=N1	REAL250004685714	0	33	-1.0	-41.33	295.33	3.09	-38.24
CSCC[C@H](NC(=O)C1(F)CCC1)C1=NN=N[N-]1	REAL250004685714	1	33	-1.0	-41.31	295.39	3.11	-38.20
CCOCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685715	0	40	-1.0	-49.83	349.62	3.09	-46.74
CCOCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685715	1	40	-1.0	-49.83	349.68	3.10	-46.73
CSCC[C@H](NC(=O)C1OC(C)CC1C)C1=N[N-]N=N1	REAL250004685716	0	40	-1.0	-50.82	328.61	3.86	-46.96
CSCC[C@H](NC(=O)C1OC(C)CC1C)C1=NN=N[N-]1	REAL250004685716	1	40	-1.0	-50.85	328.67	3.88	-46.97
CCCC(C)(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685717	0	44	-1.0	-47.17	352.24	4.74	-42.43
CCCC(C)(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685717	1	44	-1.0	-47.22	352.30	4.76	-42.46
CSCC[C@H](NC(=O)C1=CC=C(F)C=N1)C1=NN=N[N-]1	REAL250004685718	0	32	-1.0	-43.55	301.21	2.46	-41.09
CSCC[C@H](NC(=O)C1=CC=C(F)C=N1)C1=N[N-]N=N1	REAL250004685718	1	32	-1.0	-43.55	301.15	2.45	-41.10
CSCC[C@H](NC(=O)[C@H]1C[C@@H]1C(F)F)C1=N[N-]N=N1	REAL250004685719	0	33	-1.0	-50.37	307.15	3.49	-46.88
CSCC[C@H](NC(=O)[C@H]1C[C@@H]1C(F)F)C1=NN=N[N-]1	REAL250004685719	1	33	-1.0	-50.39	307.21	3.51	-46.88
CCCCC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685720	0	41	-1.0	-45.64	342.82	4.63	-41.01
CCCCC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685720	1	41	-1.0	-45.63	342.87	4.64	-40.99
CSCC[C@H](NC(=O)C(C)CC(N)=O)C1=N[N-]N=N1	REAL250004685721	0	36	-1.0	-45.00	315.16	-0.79	-45.79
CSCC[C@H](NC(=O)C(C)CC(N)=O)C1=NN=N[N-]1	REAL250004685721	1	36	-1.0	-45.04	315.22	-0.78	-45.82
CSCC[C@H](NC(=O)C1=CN=NN1C)C1=NN=N[N-]1	REAL250004685722	0	32	-1.0	-42.22	292.51	0.45	-41.77
CSCC[C@H](NC(=O)C1=CN=NN1C)C1=N[N-]N=N1	REAL250004685722	1	32	-1.0	-42.18	292.45	0.44	-41.74
CSCC[C@H](NC(=O)C1CCCOCC1)C1=N[N-]N=N1	REAL250004685723	0	40	-1.0	-46.22	325.88	2.46	-43.76
CSCC[C@H](NC(=O)C1CCCOCC1)C1=NN=N[N-]1	REAL250004685723	1	40	-1.0	-46.24	325.93	2.48	-43.76
COC(C)(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685724	0	39	-1.0	-47.06	324.70	3.02	-44.04
COC(C)(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685724	1	39	-1.0	-47.06	324.75	3.04	-44.02
C=C(CO)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685725	0	31	-1.0	-45.83	282.61	-0.88	-46.71
C=C(CO)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685725	1	31	-1.0	-45.77	282.67	-0.87	-46.64
CSCC[C@H](NC(=O)CC1=C(C)N=CN1)C1=N[N-]N=N1	REAL250004685726	0	36	-1.0	-52.11	322.53	2.82	-49.29
CSCC[C@H](NC(=O)CC1=C(C)N=CN1)C1=NN=N[N-]1	REAL250004685726	1	36	-1.0	-52.14	322.59	2.83	-49.31
CSCC[C@H](NC(=O)C1=NC=CS1)C1=NN=N[N-]1	REAL250004685727	0	29	-1.0	-44.88	285.72	1.21	-43.67
CSCC[C@H](NC(=O)C1=NC=CS1)C1=N[N-]N=N1	REAL250004685727	1	29	-1.0	-44.84	285.66	1.19	-43.65
CSCC[C@H](NC(=O)CC(C)(C)C#N)C1=N[N-]N=N1	REAL250004685728	0	36	-1.0	-41.95	314.64	3.28	-38.67
CSCC[C@H](NC(=O)CC(C)(C)C#N)C1=NN=N[N-]1	REAL250004685728	1	36	-1.0	-41.98	314.70	3.30	-38.68
CCC(C)(OC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685729	0	39	-1.0	-43.38	322.98	2.20	-41.18
CCC(C)(OC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685729	1	39	-1.0	-43.36	323.04	2.22	-41.14
CSCC[C@H](NC(=O)C1CCC(C)(C)O1)C1=N[N-]N=N1	REAL250004685730	0	40	-1.0	-49.42	339.59	3.70	-45.72
CSCC[C@H](NC(=O)C1CCC(C)(C)O1)C1=NN=N[N-]1	REAL250004685730	1	40	-1.0	-49.37	339.65	3.71	-45.66
CCN1C=CN=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685731	0	36	-1.0	-47.59	320.39	3.44	-44.15
CCN1C=CN=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685731	1	36	-1.0	-47.59	320.33	3.42	-44.17
CSCC[C@H](NC(=O)C1=C(C)C=CN1)C1=N[N-]N=N1	REAL250004685732	0	34	-1.0	-47.78	302.61	2.56	-45.22
CSCC[C@H](NC(=O)C1=C(C)C=CN1)C1=NN=N[N-]1	REAL250004685732	1	34	-1.0	-47.77	302.67	2.57	-45.20
CCC1=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C=CO1	REAL250004685733	0	36	-1.0	-46.41	320.68	3.64	-42.77
CCC1=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C=CO1	REAL250004685733	1	36	-1.0	-46.35	320.74	3.65	-42.70
CSCC[C@H](NC(=O)C1=CC=CN=C1F)C1=NN=N[N-]1	REAL250004685734	0	32	-1.0	-52.48	297.15	2.30	-50.18
CSCC[C@H](NC(=O)C1=CC=CN=C1F)C1=N[N-]N=N1	REAL250004685734	1	32	-1.0	-52.46	297.09	2.29	-50.17
CSCC[C@H](NC(=O)C1=CN=CC(O)=C1)C1=N[N-]N=N1	REAL250004685735	0	33	-1.0	-46.43	303.56	-0.56	-46.99
CSCC[C@H](NC(=O)C1=CN=CC(O)=C1)C1=NN=N[N-]1	REAL250004685735	1	33	-1.0	-46.40	303.62	-0.54	-46.94
CSCC[C@H](NC(=O)C1=CC=NC(C)=C1)C1=N[N-]N=N1	REAL250004685736	0	35	-1.0	-45.21	314.33	2.92	-42.29
CSCC[C@H](NC(=O)C1=CC=NC(C)=C1)C1=NN=N[N-]1	REAL250004685736	1	35	-1.0	-45.21	314.38	2.94	-42.27
CSCC[C@H](NC(=O)CCC1=NC=CN1)C1=N[N-]N=N1	REAL250004685737	0	36	-1.0	-48.89	322.95	2.25	-46.64
CSCC[C@H](NC(=O)CCC1=NC=CN1)C1=NN=N[N-]1	REAL250004685737	1	36	-1.0	-48.84	323.00	2.26	-46.58
CSCC[C@H](NC(=O)C1CCC(O)CC1)C1=N[N-]N=N1	REAL250004685738	0	40	-1.0	-50.20	332.32	1.12	-49.08
CSCC[C@H](NC(=O)C1CCC(O)CC1)C1=NN=N[N-]1	REAL250004685738	1	40	-1.0	-50.13	332.38	1.14	-48.99
CSCC[C@H](NC(=O)C1=CN=CS1)C1=NN=N[N-]1	REAL250004685739	0	29	-1.0	-45.48	284.75	1.25	-44.23
CSCC[C@H](NC(=O)C1=CN=CS1)C1=N[N-]N=N1	REAL250004685739	1	29	-1.0	-45.49	284.69	1.24	-44.25
CSCC[C@H](NC(=O)CC1CCCOC1)C1=N[N-]N=N1	REAL250004685740	0	40	-1.0	-48.25	332.99	2.66	-45.59
CSCC[C@H](NC(=O)CC1CCCOC1)C1=NN=N[N-]1	REAL250004685740	1	40	-1.0	-48.22	333.04	2.68	-45.54
CSCC[C@H](NC(=O)C1=C(C)N(C)C=C1)C1=N[N-]N=N1	REAL250004685741	0	37	-1.0	-49.67	323.59	4.17	-45.50
CSCC[C@H](NC(=O)C1=C(C)N(C)C=C1)C1=NN=N[N-]1	REAL250004685741	1	37	-1.0	-49.67	323.65	4.18	-45.49
C=CC(C)(O)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685742	0	37	-1.0	-42.71	317.26	1.72	-40.99
C=CC(C)(O)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685742	1	37	-1.0	-42.70	317.31	1.74	-40.96
CSCC[C@H](NC(=O)C1CCOCC1C)C1=N[N-]N=N1	REAL250004685743	0	40	-1.0	-46.31	325.73	2.33	-43.98
CSCC[C@H](NC(=O)C1CCOCC1C)C1=NN=N[N-]1	REAL250004685743	1	40	-1.0	-46.32	325.79	2.35	-43.97
CSCC[C@H](NC(=O)C1=NSC(C)=C1)C1=N[N-]N=N1	REAL250004685744	0	32	-1.0	-46.14	305.97	2.37	-43.77
CSCC[C@H](NC(=O)C1=NSC(C)=C1)C1=NN=N[N-]1	REAL250004685744	1	32	-1.0	-46.16	306.03	2.38	-43.78
CSCC[C@H](NC(=O)C(C)(C)C(N)=O)C1=N[N-]N=N1	REAL250004685745	0	36	-1.0	-57.85	312.16	0.58	-57.27
CSCC[C@H](NC(=O)C(C)(C)C(N)=O)C1=NN=N[N-]1	REAL250004685745	1	36	-1.0	-57.79	312.22	0.60	-57.19
CSCC[C@H](NC(=O)C1=NC=CC(C)=N1)C1=N[N-]N=N1	REAL250004685746	0	34	-1.0	-51.92	312.04	2.18	-49.74
CSCC[C@H](NC(=O)C1=NC=CC(C)=N1)C1=NN=N[N-]1	REAL250004685746	1	34	-1.0	-51.95	312.10	2.20	-49.75
CSCC[C@H](NC(=O)CC(C)(C)O)C1=N[N-]N=N1	REAL250004685747	0	36	-1.0	-48.49	309.13	0.86	-47.63
CSCC[C@H](NC(=O)CC(C)(C)O)C1=NN=N[N-]1	REAL250004685747	1	36	-1.0	-48.49	309.19	0.87	-47.62
CSCC[C@H](NC(=O)CCC(F)F)C1=N[N-]N=N1	REAL250004685748	0	32	-1.0	-45.19	296.31	2.82	-42.37
CSCC[C@H](NC(=O)CCC(F)F)C1=NN=N[N-]1	REAL250004685748	1	32	-1.0	-45.22	296.36	2.83	-42.39
CC=C(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685749	0	36	-1.0	-46.65	311.49	3.78	-42.87
CC=C(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685749	1	36	-1.0	-46.67	311.55	3.79	-42.88
CSCC[C@H](NC(=O)C1=CN=CN1C)C1=N[N-]N=N1	REAL250004685750	0	33	-1.0	-46.64	297.92	3.22	-43.42
CSCC[C@H](NC(=O)C1=CN=CN1C)C1=NN=N[N-]1	REAL250004685750	1	33	-1.0	-46.71	297.98	3.24	-43.47
COC(C(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C1CC1	REAL250004685751	0	37	-1.0	-47.49	323.89	3.62	-43.87
COC(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C1CC1	REAL250004685751	1	37	-1.0	-47.47	323.95	3.64	-43.83
CSCC[C@H](NC(=O)C(C)(C)C(F)F)C1=N[N-]N=N1	REAL250004685752	0	35	-1.0	-46.21	310.20	3.18	-43.03
CSCC[C@H](NC(=O)C(C)(C)C(F)F)C1=NN=N[N-]1	REAL250004685752	1	35	-1.0	-46.20	310.26	3.19	-43.01
COC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCCC1	REAL250004685753	0	40	-1.0	-43.65	330.23	2.78	-40.87
COC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCCC1	REAL250004685753	1	40	-1.0	-43.69	330.28	2.80	-40.89
CSCC[C@H](NC(=O)C[C@H]1CCOC1)C1=N[N-]N=N1	REAL250004685754	0	37	-1.0	-46.35	316.65	1.90	-44.45
CSCC[C@H](NC(=O)C[C@H]1CCOC1)C1=NN=N[N-]1	REAL250004685754	1	37	-1.0	-46.32	316.70	1.91	-44.41
CSCC[C@H](NC(=O)C1(SC)CC1)C1=N[N-]N=N1	REAL250004685755	0	34	-1.0	-44.47	317.26	3.53	-40.94
CSCC[C@H](NC(=O)C1(SC)CC1)C1=NN=N[N-]1	REAL250004685755	1	34	-1.0	-44.45	317.32	3.54	-40.91
CSCC[C@H](NC(=O)[C@@H](O)C(C)C)C1=N[N-]N=N1	REAL250004685757	0	36	-1.0	-44.72	307.82	0.27	-44.45
CSCC[C@H](NC(=O)[C@@H](O)C(C)C)C1=NN=N[N-]1	REAL250004685757	1	36	-1.0	-44.71	307.88	0.29	-44.42
CCC(C)CCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685758	0	41	-1.0	-45.18	340.94	4.49	-40.69
CCC(C)CCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685758	1	41	-1.0	-45.15	341.00	4.50	-40.65
CSCC[C@H](NC(=O)CC1=CC(C)=NO1)C1=N[N-]N=N1	REAL250004685759	0	35	-1.0	-48.05	319.08	2.95	-45.10
CSCC[C@H](NC(=O)CC1=CC(C)=NO1)C1=NN=N[N-]1	REAL250004685759	1	35	-1.0	-48.09	319.14	2.96	-45.13
CSCC[C@H](NC(=O)C(O)C1CC1)C1=N[N-]N=N1	REAL250004685760	0	34	-1.0	-45.23	304.93	1.17	-44.06
CSCC[C@H](NC(=O)C(O)C1CC1)C1=NN=N[N-]1	REAL250004685760	1	34	-1.0	-45.23	304.99	1.18	-44.05
CCC1OCCC1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685761	0	40	-1.0	-44.94	339.12	2.68	-42.26
CCC1OCCC1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685761	1	40	-1.0	-44.97	339.17	2.69	-42.28
CSCC[C@H](NC(=O)[C@H](O)C(C)C)C1=N[N-]N=N1	REAL250004685762	0	36	-1.0	-44.80	309.28	1.18	-43.62
CSCC[C@H](NC(=O)[C@H](O)C(C)C)C1=NN=N[N-]1	REAL250004685762	1	36	-1.0	-44.80	309.34	1.19	-43.61
CSCC[C@H](NC(=O)C(C)(O)C1CC1)C1=N[N-]N=N1	REAL250004685763	0	37	-1.0	-44.56	318.27	0.90	-43.66
CSCC[C@H](NC(=O)C(C)(O)C1CC1)C1=NN=N[N-]1	REAL250004685763	1	37	-1.0	-44.58	318.32	0.92	-43.66
CSCC[C@H](NC(=O)C1CC(C)(C)C1)C1=N[N-]N=N1	REAL250004685764	0	39	-1.0	-46.44	329.16	4.16	-42.28
CSCC[C@H](NC(=O)C1CC(C)(C)C1)C1=NN=N[N-]1	REAL250004685764	1	39	-1.0	-46.47	329.22	4.18	-42.29
CSCC[C@H](NC(=O)C1=CSC(C)=C1)C1=N[N-]N=N1	REAL250004685765	0	33	-1.0	-46.88	310.73	3.81	-43.07
CSCC[C@H](NC(=O)C1=CSC(C)=C1)C1=NN=N[N-]1	REAL250004685765	1	33	-1.0	-46.90	310.78	3.83	-43.07
CSCC[C@H](NC(=O)C1=C(C)C(C)=CO1)C1=N[N-]N=N1	REAL250004685766	0	36	-1.0	-46.00	319.83	3.42	-42.58
CSCC[C@H](NC(=O)C1=C(C)C(C)=CO1)C1=NN=N[N-]1	REAL250004685766	1	36	-1.0	-46.00	319.89	3.43	-42.57
CCC1=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C=CN1	REAL250004685767	0	37	-1.0	-49.62	324.31	3.24	-46.38
CCC1=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C=CN1	REAL250004685767	1	37	-1.0	-49.60	324.37	3.26	-46.34
CCC(C)(C#N)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685768	0	36	-1.0	-48.01	316.73	3.06	-44.95
CCC(C)(C#N)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685768	1	36	-1.0	-48.03	316.79	3.07	-44.96
CSCC[C@H](NC(=O)COC(F)F)C1=N[N-]N=N1	REAL250004685769	0	30	-1.0	-46.59	286.47	1.50	-45.09
CSCC[C@H](NC(=O)COC(F)F)C1=NN=N[N-]1	REAL250004685769	1	30	-1.0	-46.59	286.53	1.51	-45.08
COCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCC1	REAL250004685770	0	40	-1.0	-47.46	337.01	3.32	-44.14
COCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCC1	REAL250004685770	1	40	-1.0	-47.45	337.07	3.34	-44.11
CSCC[C@H](NC(=O)C1=NN(C)N=C1)C1=NN=N[N-]1	REAL250004685771	0	32	-1.0	-45.30	298.17	0.24	-45.06
CSCC[C@H](NC(=O)C1=NN(C)N=C1)C1=N[N-]N=N1	REAL250004685771	1	32	-1.0	-45.29	298.11	0.23	-45.06
CSCC[C@H](NC(=O)C1COC(=O)N1)C1=N[N-]N=N1	REAL250004685772	0	32	-1.0	-51.00	294.53	-1.62	-52.62
CSCC[C@H](NC(=O)C1COC(=O)N1)C1=NN=N[N-]1	REAL250004685772	1	32	-1.0	-51.01	294.59	-1.61	-52.62
CSCC[C@H](NC(=O)C1=C(C)OC=C1C)C1=N[N-]N=N1	REAL250004685773	0	36	-1.0	-46.24	326.05	3.47	-42.77
CSCC[C@H](NC(=O)C1=C(C)OC=C1C)C1=NN=N[N-]1	REAL250004685773	1	36	-1.0	-46.18	326.11	3.49	-42.69
CON=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685774	0	30	-1.0	-45.63	284.61	0.35	-45.28
CON=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685774	1	30	-1.0	-45.65	284.66	0.37	-45.28
CSCC[C@H](NC(=O)CN1C=CN=C1C)C1=N[N-]N=N1	REAL250004685775	0	36	-1.0	-50.60	323.71	3.63	-46.97
CSCC[C@H](NC(=O)CN1C=CN=C1C)C1=NN=N[N-]1	REAL250004685775	1	36	-1.0	-50.60	323.77	3.65	-46.95
C=CC(C)(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685776	0	34	-1.0	-42.23	302.81	-0.06	-42.29
C=CC(C)(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685776	1	34	-1.0	-42.21	302.87	-0.04	-42.25
CSCC[C@H](NC(=O)C1(N(C)C)CC1)C1=N[N-]N=N1	REAL250004685777	1	38	-1.0	-46.02	322.80	1.07	-44.95
CSCC[C@H](NC(=O)C1(N(C)C)CC1)C1=NN=N[N-]1	REAL250004685777	1	38	-1.0	-45.98	322.86	1.10	-44.88
CSCC[C@H](NC(=O)C1=NC=CN1)C1=N[N-]N=N1	REAL250004685778	0	30	-1.0	-46.44	280.59	0.81	-45.63
CSCC[C@H](NC(=O)C1=NC=CN1)C1=NN=N[N-]1	REAL250004685778	1	30	-1.0	-46.47	280.65	0.83	-45.64
CSCC[C@H](NC(=O)C#CC(C)C)C1=N[N-]N=N1	REAL250004685780	0	34	-1.0	-45.96	311.55	3.81	-42.15
CSCC[C@H](NC(=O)C#CC(C)C)C1=NN=N[N-]1	REAL250004685780	1	34	-1.0	-45.95	311.61	3.83	-42.12
CSCC[C@H](NC(=O)C1CCCN1C=O)C1=N[N-]N=N1	REAL250004685781	0	37	-1.0	-60.48	324.58	1.97	-58.51
CSCC[C@H](NC(=O)C1CCCN1C=O)C1=NN=N[N-]1	REAL250004685781	1	37	-1.0	-60.49	324.64	1.99	-58.50
CSCC[C@H](NC(=O)CCC1=NNN=C1)C1=N[N-]N=N1	REAL250004685782	0	35	-1.0	-46.44	317.35	0.63	-45.81
CSCC[C@H](NC(=O)CCC1=NNN=C1)C1=NN=N[N-]1	REAL250004685782	1	35	-1.0	-46.45	317.40	0.64	-45.81
CSCC[C@H](NC(=O)C1=NNC=C1C)C1=N[N-]N=N1	REAL250004685783	0	33	-1.0	-49.12	298.80	1.23	-47.89
CSCC[C@H](NC(=O)C1=NNC=C1C)C1=NN=N[N-]1	REAL250004685783	1	33	-1.0	-49.16	298.85	1.25	-47.91
CSCC[C@H](NC(=O)CCC1(O)CCC1)C1=N[N-]N=N1	REAL250004685784	0	40	-1.0	-45.69	339.68	1.44	-44.25
CSCC[C@H](NC(=O)CCC1(O)CCC1)C1=NN=N[N-]1	REAL250004685784	1	40	-1.0	-45.73	339.74	1.45	-44.28
CSCC[C@H](NC(=O)C1(C)CC=CCC1)C1=N[N-]N=N1	REAL250004685785	0	40	-1.0	-46.02	331.01	4.62	-41.40
CSCC[C@H](NC(=O)C1(C)CC=CCC1)C1=NN=N[N-]1	REAL250004685785	1	40	-1.0	-46.00	331.07	4.63	-41.37
CSCC[C@H](NC(=O)C1=C(C)SC=C1)C1=N[N-]N=N1	REAL250004685786	0	33	-1.0	-45.57	305.75	3.78	-41.79
CSCC[C@H](NC(=O)C1=C(C)SC=C1)C1=NN=N[N-]1	REAL250004685786	1	33	-1.0	-45.56	305.81	3.80	-41.76
CSCC[C@H](NC(=O)CC1(O)CCC1)C1=N[N-]N=N1	REAL250004685787	0	37	-1.0	-45.48	316.85	1.92	-43.56
CSCC[C@H](NC(=O)CC1(O)CCC1)C1=NN=N[N-]1	REAL250004685787	1	37	-1.0	-45.46	316.90	1.94	-43.52
CSCC[C@H](NC(=O)CC1CCC2CC21)C1=N[N-]N=N1	REAL250004685788	0	40	-1.0	-45.56	335.55	5.15	-40.41
CSCC[C@H](NC(=O)CC1CCC2CC21)C1=NN=N[N-]1	REAL250004685788	1	40	-1.0	-45.58	335.61	5.17	-40.41
CC[C@@H]1C[C@H]1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685789	0	36	-1.0	-45.95	315.44	3.98	-41.97
CC[C@@H]1C[C@H]1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685789	1	36	-1.0	-45.95	315.50	4.01	-41.94
CSCC[C@H](NC(=O)C1CC1(F)F)C1=N[N-]N=N1	REAL250004685790	0	30	-1.0	-45.97	284.15	2.75	-43.22
CSCC[C@H](NC(=O)C1CC1(F)F)C1=NN=N[N-]1	REAL250004685790	1	30	-1.0	-46.00	284.21	2.77	-43.23
CSCC[C@H](NC(=O)C(C)(C)C1CCC1)C1=N[N-]N=N1	REAL250004685791	0	42	-1.0	-47.04	339.28	4.71	-42.33
CSCC[C@H](NC(=O)C(C)(C)C1CCC1)C1=NN=N[N-]1	REAL250004685791	1	42	-1.0	-47.06	339.34	4.72	-42.34
CSCC[C@H](NC(=O)CSC(F)F)C1=N[N-]N=N1	REAL250004685792	0	30	-1.0	-45.25	298.36	2.61	-42.64
CSCC[C@H](NC(=O)CSC(F)F)C1=NN=N[N-]1	REAL250004685792	1	30	-1.0	-45.26	298.42	2.63	-42.63
CSCC[C@H](NC(=O)C(C)=C1CCC1)C1=N[N-]N=N1	REAL250004685793	0	37	-1.0	-46.69	319.02	4.54	-42.15
CSCC[C@H](NC(=O)C(C)=C1CCC1)C1=NN=N[N-]1	REAL250004685793	1	37	-1.0	-46.72	319.08	4.55	-42.17
CCC(=O)C1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685794	0	38	-1.0	-44.41	339.10	3.73	-40.68
CCC(=O)C1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685794	1	38	-1.0	-44.42	339.16	3.74	-40.68
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1CC(C)C)C1=N[N-]N=N1	REAL250004685795	0	42	-1.0	-45.89	354.37	5.28	-40.61
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1CC(C)C)C1=NN=N[N-]1	REAL250004685795	1	42	-1.0	-45.90	354.43	5.30	-40.60
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685796	0	38	-1.0	-45.27	331.12	2.41	-42.86
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685796	1	38	-1.0	-45.30	331.18	2.43	-42.87
CSCC[C@H](NC(=O)CCCC(C)C)C1=N[N-]N=N1	REAL250004685797	0	41	-1.0	-45.40	344.21	4.61	-40.79
CSCC[C@H](NC(=O)CCCC(C)C)C1=NN=N[N-]1	REAL250004685797	1	41	-1.0	-45.42	344.27	4.63	-40.79
CSCC[C@H](NC(=O)C1=CC=NC=C1C)C1=NN=N[N-]1	REAL250004685798	0	35	-1.0	-44.11	309.02	3.00	-41.11
CSCC[C@H](NC(=O)C1=CC=NC=C1C)C1=N[N-]N=N1	REAL250004685798	1	35	-1.0	-44.08	308.96	2.99	-41.09
COCC#CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685799	0	32	-1.0	-47.16	302.91	1.46	-45.70
COCC#CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685799	1	32	-1.0	-47.14	302.97	1.48	-45.66
CSCC[C@H](NC(=O)C1=NSC=C1)C1=NN=N[N-]1	REAL250004685800	0	29	-1.0	-46.11	284.07	1.58	-44.53
CSCC[C@H](NC(=O)C1=NSC=C1)C1=N[N-]N=N1	REAL250004685800	1	29	-1.0	-46.14	284.02	1.56	-44.58
CCC1CCCC1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685801	0	42	-1.0	-45.84	346.73	4.94	-40.90
CCC1CCCC1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685801	1	42	-1.0	-45.85	346.78	4.96	-40.89
C#CCOC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685802	0	35	-1.0	-50.43	322.29	3.34	-47.09
C#CCOC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685802	1	35	-1.0	-50.40	322.35	3.35	-47.05
CCC(C)=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685803	0	36	-1.0	-44.59	313.30	3.84	-40.75
CCC(C)=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685803	1	36	-1.0	-44.57	313.35	3.86	-40.71
CSCC[C@H](NC(=O)C=CC1CCOC1)C1=N[N-]N=N1	REAL250004685804	0	38	-1.0	-47.06	331.81	2.47	-44.59
CSCC[C@H](NC(=O)C=CC1CCOC1)C1=NN=N[N-]1	REAL250004685804	1	38	-1.0	-47.03	331.87	2.49	-44.54
CSCC[C@H](NC(=O)C1(C)CCCC1C)C1=N[N-]N=N1	REAL250004685805	0	42	-1.0	-47.60	334.98	5.32	-42.28
CSCC[C@H](NC(=O)C1(C)CCCC1C)C1=NN=N[N-]1	REAL250004685805	1	42	-1.0	-47.64	335.06	5.32	-42.32
CSCC[C@H](NC(=O)C=CC1=CNN=C1)C1=N[N-]N=N1	REAL250004685806	0	34	-1.0	-49.08	312.82	1.82	-47.26
CSCC[C@H](NC(=O)C=CC1=CNN=C1)C1=NN=N[N-]1	REAL250004685806	1	34	-1.0	-49.07	312.88	1.84	-47.23
CSCC[C@H](NC(=O)C1=CC(=O)NN=C1)C1=N[N-]N=N1	REAL250004685807	0	32	-1.0	-45.66	297.46	-0.38	-46.04
CSCC[C@H](NC(=O)C1=CC(=O)NN=C1)C1=NN=N[N-]1	REAL250004685807	1	32	-1.0	-45.67	297.52	-0.37	-46.04
CSCC[C@H](NC(=O)C1CC(C)=NO1)C1=N[N-]N=N1	REAL250004685808	0	34	-1.0	-50.94	307.51	2.42	-48.52
CSCC[C@H](NC(=O)C1CC(C)=NO1)C1=NN=N[N-]1	REAL250004685808	1	34	-1.0	-50.95	307.57	2.43	-48.52
CSCC[C@H](NC(=O)[C@@H]1CNC(=O)O1)C1=N[N-]N=N1	REAL250004685809	0	32	-1.0	-53.68	294.58	-1.17	-54.85
CSCC[C@H](NC(=O)[C@@H]1CNC(=O)O1)C1=NN=N[N-]1	REAL250004685809	1	32	-1.0	-53.68	294.64	-1.15	-54.83
CSCC[C@H](NC(=O)C1=NN=C(C)S1)C1=N[N-]N=N1	REAL250004685810	0	31	-1.0	-44.71	302.68	0.84	-43.87
CSCC[C@H](NC(=O)C1=NN=C(C)S1)C1=NN=N[N-]1	REAL250004685810	1	31	-1.0	-44.74	302.73	0.85	-43.89
C=CC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685811	0	36	-1.0	-45.04	309.34	3.40	-41.64
C=CC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685811	1	36	-1.0	-45.03	309.40	3.42	-41.61
CSCC[C@H](NC(=O)CSC1CC1)C1=N[N-]N=N1	REAL250004685812	0	34	-1.0	-46.79	317.26	3.93	-42.86
CSCC[C@H](NC(=O)CSC1CC1)C1=NN=N[N-]1	REAL250004685812	1	34	-1.0	-46.80	317.32	3.94	-42.86
CSCC[C@H](NC(=O)[C@H]1C[C@@H]1C1CC1)C1=N[N-]N=N1	REAL250004685813	0	37	-1.0	-46.23	326.34	4.79	-41.44
CSCC[C@H](NC(=O)[C@H]1C[C@@H]1C1CC1)C1=NN=N[N-]1	REAL250004685813	1	37	-1.0	-46.20	326.40	4.81	-41.39
CSCC[C@H](NC(=O)CN1C=CC(C)=N1)C1=N[N-]N=N1	REAL250004685814	0	36	-1.0	-51.41	324.29	2.78	-48.63
CSCC[C@H](NC(=O)CN1C=CC(C)=N1)C1=NN=N[N-]1	REAL250004685814	1	36	-1.0	-51.41	324.34	2.79	-48.62
CCN1N=CC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=N1	REAL250004685815	0	35	-1.0	-45.17	319.98	1.07	-44.10
CCN1N=CC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=N1	REAL250004685815	1	35	-1.0	-45.19	319.92	1.06	-44.13
CCC1CC1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685816	0	36	-1.0	-45.40	309.97	4.00	-41.40
CCC1CC1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685816	1	36	-1.0	-45.41	310.02	4.01	-41.40
CSCC[C@H](NC(=O)CC1=NC=CN1)C1=N[N-]N=N1	REAL250004685817	0	33	-1.0	-51.67	300.74	1.49	-50.18
CSCC[C@H](NC(=O)CC1=NC=CN1)C1=NN=N[N-]1	REAL250004685817	1	33	-1.0	-51.74	300.80	1.51	-50.23
C=CC(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685818	0	31	-1.0	-44.77	286.15	0.17	-44.60
C=CC(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685818	1	31	-1.0	-44.74	286.21	0.19	-44.55
CSCC[C@H](NC(=O)CCC1=NOC=C1)C1=N[N-]N=N1	REAL250004685819	0	35	-1.0	-48.65	318.52	2.85	-45.80
CSCC[C@H](NC(=O)CCC1=NOC=C1)C1=NN=N[N-]1	REAL250004685819	1	35	-1.0	-48.65	318.58	2.87	-45.78
CSCC[C@H](NC(=O)C(C)C(C)(F)F)C1=N[N-]N=N1	REAL250004685820	0	35	-1.0	-51.00	309.25	3.22	-47.78
CSCC[C@H](NC(=O)C(C)C(C)(F)F)C1=NN=N[N-]1	REAL250004685820	1	35	-1.0	-51.07	309.31	3.24	-47.83
CSCC[C@H](NC(=O)C(C)(O)C1CCC1)C1=N[N-]N=N1	REAL250004685821	0	40	-1.0	-44.34	335.22	1.51	-42.83
CSCC[C@H](NC(=O)C(C)(O)C1CCC1)C1=NN=N[N-]1	REAL250004685821	1	40	-1.0	-44.31	335.28	1.52	-42.79
CCN1N=NC=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685822	0	35	-1.0	-42.47	314.32	1.31	-41.16
CCN1N=NC=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685822	1	35	-1.0	-42.45	314.26	1.30	-41.15
CSCC[C@H](NC(=O)CCCC#N)C1=N[N-]N=N1	REAL250004685823	0	33	-1.0	-52.48	304.49	3.06	-49.42
CSCC[C@H](NC(=O)CCCC#N)C1=NN=N[N-]1	REAL250004685823	1	33	-1.0	-52.53	304.54	3.08	-49.45
CSCC[C@H](NC(=O)C1=C(C)N=C(C)N1)C1=N[N-]N=N1	REAL250004685824	0	36	-1.0	-46.82	319.44	2.08	-44.74
CSCC[C@H](NC(=O)C1=C(C)N=C(C)N1)C1=NN=N[N-]1	REAL250004685824	1	36	-1.0	-46.79	319.50	2.09	-44.70
CSCC[C@H](NC(=O)C(C)(F)F)C1=NN=N[N-]1	REAL250004685825	0	29	-1.0	-39.50	274.06	1.99	-37.51
CSCC[C@H](NC(=O)C(C)(F)F)C1=N[N-]N=N1	REAL250004685825	1	29	-1.0	-39.51	274.00	1.97	-37.54
CSCC[C@H](NC(=O)C1=CC(C=O)=CN1)C1=N[N-]N=N1	REAL250004685826	0	33	-1.0	-47.10	308.83	1.64	-45.46
CSCC[C@H](NC(=O)C1=CC(C=O)=CN1)C1=NN=N[N-]1	REAL250004685826	1	33	-1.0	-47.05	308.89	1.66	-45.39
C=CCC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685827	0	39	-1.0	-45.45	329.74	4.10	-41.35
C=CCC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685827	1	39	-1.0	-45.45	329.80	4.11	-41.34
CSCC[C@H](NC(=O)CC1(C#N)CC1)C1=N[N-]N=N1	REAL250004685828	0	34	-1.0	-53.66	310.12	3.41	-50.25
CSCC[C@H](NC(=O)CC1(C#N)CC1)C1=NN=N[N-]1	REAL250004685828	1	34	-1.0	-53.69	310.18	3.42	-50.27
CSCC[C@H](NC(=O)C1=CC(C)=CS1)C1=N[N-]N=N1	REAL250004685829	0	33	-1.0	-45.63	311.31	3.75	-41.88
CSCC[C@H](NC(=O)C1=CC(C)=CS1)C1=NN=N[N-]1	REAL250004685829	1	33	-1.0	-45.60	311.37	3.77	-41.83
CCCC(OC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685830	0	39	-1.0	-46.93	332.70	3.31	-43.62
CCCC(OC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685830	1	39	-1.0	-46.90	332.76	3.32	-43.58
CCC[C@@H]1C[C@H]1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685831	0	39	-1.0	-45.81	336.95	4.76	-41.05
CCC[C@@H]1C[C@H]1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685831	1	39	-1.0	-45.82	337.01	4.78	-41.04
COC(C)(C(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C1CC1	REAL250004685832	0	40	-1.0	-44.33	334.64	2.86	-41.47
COC(C)(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C1CC1	REAL250004685832	1	40	-1.0	-44.33	334.70	2.88	-41.45
CSCC[C@H](NC(=O)C1=C(C)OC(C)=N1)C1=N[N-]N=N1	REAL250004685833	0	35	-1.0	-45.74	316.53	0.24	-45.50
CSCC[C@H](NC(=O)C1=C(C)OC(C)=N1)C1=NN=N[N-]1	REAL250004685833	1	35	-1.0	-45.75	316.59	0.26	-45.49
CCC(O)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685834	0	36	-1.0	-48.71	314.32	0.91	-47.80
CCC(O)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685834	1	36	-1.0	-48.73	314.37	0.93	-47.80
CSCC[C@H](NC(=O)CCCC1CC1)C1=N[N-]N=N1	REAL250004685835	0	39	-1.0	-45.55	336.75	4.89	-40.66
CSCC[C@H](NC(=O)CCCC1CC1)C1=NN=N[N-]1	REAL250004685835	1	39	-1.0	-45.58	336.81	4.91	-40.67
CSCC[C@H](NC(=O)CC(C)(C)C1CC1)C1=N[N-]N=N1	REAL250004685836	0	42	-1.0	-44.20	339.04	4.92	-39.28
CSCC[C@H](NC(=O)CC(C)(C)C1CC1)C1=NN=N[N-]1	REAL250004685836	1	42	-1.0	-44.16	339.10	4.94	-39.22
CSCC[C@H](NC(=O)C1(C#N)CC1)C1=N[N-]N=N1	REAL250004685837	0	31	-1.0	-41.13	291.92	2.79	-38.34
CSCC[C@H](NC(=O)C1(C#N)CC1)C1=NN=N[N-]1	REAL250004685837	1	31	-1.0	-41.16	291.98	2.81	-38.35
CSCC[C@H](NC(=O)C1=NN(C)N=N1)C1=NN=N[N-]1	REAL250004685838	0	31	-1.0	-46.66	293.05	-0.18	-46.84
CSCC[C@H](NC(=O)C1=NN(C)N=N1)C1=N[N-]N=N1	REAL250004685838	1	31	-1.0	-46.66	293.00	-0.20	-46.86
CSCC[C@H](NC(=O)C1=NOC(CO)=C1)C1=N[N-]N=N1	REAL250004685839	0	33	-1.0	-48.15	309.59	-1.17	-49.32
CSCC[C@H](NC(=O)C1=NOC(CO)=C1)C1=NN=N[N-]1	REAL250004685839	1	33	-1.0	-48.15	309.64	-1.15	-49.30
CSCC[C@H](NC(=O)CC1CC1C)C1=N[N-]N=N1	REAL250004685840	0	36	-1.0	-45.51	314.45	3.99	-41.52
CSCC[C@H](NC(=O)CC1CC1C)C1=NN=N[N-]1	REAL250004685840	1	36	-1.0	-45.51	314.51	4.01	-41.50
CSCC[C@H](NC(=O)C1=CN(C)N=N1)C1=NN=N[N-]1	REAL250004685841	0	32	-1.0	-47.18	298.66	0.40	-46.78
CSCC[C@H](NC(=O)C1=CN(C)N=N1)C1=N[N-]N=N1	REAL250004685841	1	32	-1.0	-47.19	298.60	0.39	-46.80
CSCC[C@H](NC(=O)C1CCC1C(N)=O)C1=N[N-]N=N1	REAL250004685842	0	37	-1.0	-50.84	321.38	-0.42	-51.26
CSCC[C@H](NC(=O)C1CCC1C(N)=O)C1=NN=N[N-]1	REAL250004685842	1	37	-1.0	-50.84	321.44	-0.40	-51.24
CSCC[C@H](NC(=O)C(C)(C)C1CC1)C1=N[N-]N=N1	REAL250004685843	0	39	-1.0	-47.00	323.73	4.24	-42.76
CSCC[C@H](NC(=O)C(C)(C)C1CC1)C1=NN=N[N-]1	REAL250004685843	1	39	-1.0	-47.04	323.79	4.25	-42.79
CSCC[C@H](NC(=O)C1(F)CCOC1)C1=N[N-]N=N1	REAL250004685844	0	34	-1.0	-43.81	302.34	1.08	-42.73
CSCC[C@H](NC(=O)C1(F)CCOC1)C1=NN=N[N-]1	REAL250004685844	1	34	-1.0	-43.82	302.39	1.10	-42.72
CSCC[C@H](NC(=O)C1(CCF)CC1)C1=N[N-]N=N1	REAL250004685845	0	36	-1.0	-46.13	318.01	4.01	-42.12
CSCC[C@H](NC(=O)C1(CCF)CC1)C1=NN=N[N-]1	REAL250004685845	1	36	-1.0	-46.17	318.07	4.02	-42.15
CSCC[C@H](NC(=O)CN1C=CN=C1)C1=N[N-]N=N1	REAL250004685846	0	33	-1.0	-50.50	303.01	3.84	-46.66
CSCC[C@H](NC(=O)CN1C=CN=C1)C1=NN=N[N-]1	REAL250004685846	1	33	-1.0	-50.56	303.06	3.85	-46.71
CSCC[C@H](NC(=O)CC1=NN=C(C)O1)C1=N[N-]N=N1	REAL250004685847	0	34	-1.0	-54.84	314.26	-2.32	-57.16
CSCC[C@H](NC(=O)CC1=NN=C(C)O1)C1=NN=N[N-]1	REAL250004685847	1	34	-1.0	-54.83	314.32	-2.30	-57.13
CSCC[C@H](NC(=O)CC1(C)CCCC1)C1=N[N-]N=N1	REAL250004685848	0	42	-1.0	-44.73	339.85	4.87	-39.86
CSCC[C@H](NC(=O)CC1(C)CCCC1)C1=NN=N[N-]1	REAL250004685848	1	42	-1.0	-44.72	339.90	4.88	-39.84
CSCC[C@H](NC(=O)CCCCCC#N)C1=N[N-]N=N1	REAL250004685849	0	39	-1.0	-52.16	347.50	4.62	-47.54
CSCC[C@H](NC(=O)CCCCCC#N)C1=NN=N[N-]1	REAL250004685849	1	39	-1.0	-52.09	347.56	4.64	-47.45
CCOC1CC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C1	REAL250004685850	0	40	-1.0	-50.40	344.16	3.00	-47.40
CCOC1CC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C1	REAL250004685850	1	40	-1.0	-50.42	344.22	3.02	-47.40
CSCC[C@H](NC(=O)C1CC(=O)N1)C1=N[N-]N=N1	REAL250004685851	0	31	-1.0	-50.90	286.59	-1.87	-52.77
CSCC[C@H](NC(=O)C1CC(=O)N1)C1=NN=N[N-]1	REAL250004685851	1	31	-1.0	-50.94	286.65	-1.85	-52.79
CSCC[C@H](NC(=O)C1=C(C)NC(=O)N1)C1=N[N-]N=N1	REAL250004685852	0	34	-1.0	-44.50	307.21	-0.59	-45.09
CSCC[C@H](NC(=O)C1=C(C)NC(=O)N1)C1=NN=N[N-]1	REAL250004685852	1	34	-1.0	-44.50	307.27	-0.57	-45.07
CSCC[C@H](NC(=O)CC1=NN=C(C)N1)C1=N[N-]N=N1	REAL250004685853	0	35	-1.0	-55.45	317.37	2.02	-53.43
CSCC[C@H](NC(=O)CC1=NN=C(C)N1)C1=NN=N[N-]1	REAL250004685853	1	35	-1.0	-55.50	317.42	2.03	-53.47
CSCC[C@H](NC(=O)C1CCNC1=O)C1=N[N-]N=N1	REAL250004685854	0	34	-1.0	-48.45	302.78	-0.64	-49.09
CSCC[C@H](NC(=O)C1CCNC1=O)C1=NN=N[N-]1	REAL250004685854	1	34	-1.0	-48.44	302.84	-0.63	-49.07
CSCC[C@H](NC(=O)CN(C)C1CCC1)C1=NN=N[N-]1	REAL250004685855	1	41	-1.0	-45.79	342.22	2.32	-43.47
CSCC[C@H](NC(=O)C=CC1=NC=CN1)C1=N[N-]N=N1	REAL250004685856	0	34	-1.0	-48.13	314.47	2.21	-45.92
CSCC[C@H](NC(=O)C=CC1=NC=CN1)C1=NN=N[N-]1	REAL250004685856	1	34	-1.0	-48.13	314.53	2.23	-45.90
CSCC[C@H](NC(=O)C1=CCC(C)CC1)C1=N[N-]N=N1	REAL250004685857	0	40	-1.0	-45.76	334.35	4.92	-40.84
CSCC[C@H](NC(=O)C1=CCC(C)CC1)C1=NN=N[N-]1	REAL250004685857	1	40	-1.0	-45.77	334.40	4.94	-40.83
CSCC[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)C1=N[N-]N=N1	REAL250004685858	0	38	-1.0	-51.57	320.24	2.21	-49.36
CSCC[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)C1=NN=N[N-]1	REAL250004685858	1	38	-1.0	-51.54	320.29	2.23	-49.31
CSCC[C@H](NC(=O)CCCCC(C)C)C1=N[N-]N=N1	REAL250004685859	0	44	-1.0	-45.27	365.71	5.39	-39.88
CSCC[C@H](NC(=O)CCCCC(C)C)C1=NN=N[N-]1	REAL250004685859	1	44	-1.0	-45.30	365.76	5.41	-39.89
CSCC[C@H](NC(=O)C1(C)CCCCO1)C1=N[N-]N=N1	REAL250004685860	0	40	-1.0	-43.96	328.93	2.93	-41.03
CSCC[C@H](NC(=O)C1(C)CCCCO1)C1=NN=N[N-]1	REAL250004685860	1	40	-1.0	-43.92	328.99	2.93	-40.99
CSCC[C@H](NC(=O)CC1CC(=O)N1)C1=N[N-]N=N1	REAL250004685861	0	34	-1.0	-51.09	307.50	-0.90	-51.99
CSCC[C@H](NC(=O)CC1CC(=O)N1)C1=NN=N[N-]1	REAL250004685861	1	34	-1.0	-51.12	307.56	-0.89	-52.01
CSCC[C@H](NC(=O)CCC1=CNN=C1)C1=N[N-]N=N1	REAL250004685862	0	36	-1.0	-48.25	323.41	2.04	-46.21
CSCC[C@H](NC(=O)CCC1=CNN=C1)C1=NN=N[N-]1	REAL250004685862	1	36	-1.0	-48.27	323.46	2.05	-46.22
CSCC[C@H](NC(=O)C(C)C1CCC1)C1=N[N-]N=N1	REAL250004685863	0	39	-1.0	-45.84	327.80	4.44	-41.40
CSCC[C@H](NC(=O)C(C)C1CCC1)C1=NN=N[N-]1	REAL250004685863	1	39	-1.0	-45.85	327.86	4.46	-41.39
CSCC[C@H](NC(=O)C#CC1CC1)C1=N[N-]N=N1	REAL250004685864	0	32	-1.0	-46.42	301.20	3.98	-42.44
CSCC[C@H](NC(=O)C#CC1CC1)C1=NN=N[N-]1	REAL250004685864	1	32	-1.0	-46.40	301.26	4.00	-42.40
CSCC[C@H](NC(=O)C#CC(C)(C)C)C1=N[N-]N=N1	REAL250004685865	0	37	-1.0	-46.05	331.69	4.35	-41.70
CSCC[C@H](NC(=O)C#CC(C)(C)C)C1=NN=N[N-]1	REAL250004685865	1	37	-1.0	-46.06	331.75	4.36	-41.70
CSCC[C@H](NC(=O)CC1=NON=C1C)C1=N[N-]N=N1	REAL250004685866	0	34	-1.0	-47.88	314.38	1.29	-46.59
CSCC[C@H](NC(=O)CC1=NON=C1C)C1=NN=N[N-]1	REAL250004685866	1	34	-1.0	-47.92	314.44	1.30	-46.62
CSCC[C@H](NC(=O)C1=NN(C)C=C1C)C1=NN=N[N-]1	REAL250004685867	0	36	-1.0	-50.44	321.66	2.58	-47.86
CSCC[C@H](NC(=O)C1=NN(C)C=C1C)C1=N[N-]N=N1	REAL250004685867	1	36	-1.0	-50.44	321.61	2.56	-47.88
CSCC[C@H](NC(=O)C1(O)CCOC1)C1=N[N-]N=N1	REAL250004685868	0	35	-1.0	-46.31	304.32	-1.96	-48.27
CSCC[C@H](NC(=O)C1(O)CCOC1)C1=NN=N[N-]1	REAL250004685868	1	35	-1.0	-46.29	304.37	-1.95	-48.24
CSCC[C@H](NC(=O)C(O)C1CCC1)C1=N[N-]N=N1	REAL250004685869	0	37	-1.0	-44.57	316.48	2.02	-42.55
CSCC[C@H](NC(=O)C(O)C1CCC1)C1=NN=N[N-]1	REAL250004685869	1	37	-1.0	-44.55	316.54	2.04	-42.51
CCC(CC(C)C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685870	0	44	-1.0	-45.65	355.46	4.77	-40.88
CCC(CC(C)C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685870	1	44	-1.0	-45.61	355.52	4.78	-40.83
CSCC[C@H](NC(=O)C1=C(C)C=NN1C)C1=NN=N[N-]1	REAL250004685871	0	36	-1.0	-45.97	324.60	2.38	-43.59
CSCC[C@H](NC(=O)C1=C(C)C=NN1C)C1=N[N-]N=N1	REAL250004685871	1	36	-1.0	-45.97	324.55	2.37	-43.60
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C1=N[N-]N=N1	REAL250004685872	0	32	-1.0	-42.27	301.62	2.90	-39.37
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C1=NN=N[N-]1	REAL250004685872	1	32	-1.0	-42.25	301.68	2.92	-39.33
CSCC[C@H](NC(=O)C1=CC=C(C)N=N1)C1=N[N-]N=N1	REAL250004685873	0	34	-1.0	-46.95	311.45	1.84	-45.11
CSCC[C@H](NC(=O)C1=CC=C(C)N=N1)C1=NN=N[N-]1	REAL250004685873	1	34	-1.0	-46.93	311.51	1.85	-45.08
CSCC[C@H](NC(=O)C1CCC2CC2C1)C1=N[N-]N=N1	REAL250004685874	0	40	-1.0	-44.88	330.51	4.98	-39.90
CSCC[C@H](NC(=O)C1CCC2CC2C1)C1=NN=N[N-]1	REAL250004685874	1	40	-1.0	-44.90	330.57	4.99	-39.91
CSCC[C@H](NC(=O)C1CC12CC2)C1=N[N-]N=N1	REAL250004685875	0	34	-1.0	-46.15	305.12	4.02	-42.13
CSCC[C@H](NC(=O)C1CC12CC2)C1=NN=N[N-]1	REAL250004685875	1	34	-1.0	-46.17	305.17	4.03	-42.14
CSCC[C@H](NC(=O)C1(C)CC1(F)F)C1=N[N-]N=N1	REAL250004685876	0	33	-1.0	-45.93	301.30	3.36	-42.57
CSCC[C@H](NC(=O)C1(C)CC1(F)F)C1=NN=N[N-]1	REAL250004685876	1	33	-1.0	-45.90	301.35	3.37	-42.53
C=CC(=O)N(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685877	0	37	-1.0	-48.97	331.34	2.36	-46.61
C=CC(=O)N(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685877	1	37	-1.0	-48.96	331.40	2.38	-46.58
CSCC[C@H](NC(=O)CC1=NNC=N1)C1=N[N-]N=N1	REAL250004685878	0	32	-1.0	-52.78	296.76	1.62	-51.16
CSCC[C@H](NC(=O)CC1=NNC=N1)C1=NN=N[N-]1	REAL250004685878	1	32	-1.0	-52.79	296.82	1.64	-51.15
CSCC[C@H](NC(=O)C(F)=C1CCC1)C1=N[N-]N=N1	REAL250004685879	0	34	-1.0	-43.02	306.95	3.86	-39.16
CSCC[C@H](NC(=O)C(F)=C1CCC1)C1=NN=N[N-]1	REAL250004685879	1	34	-1.0	-43.03	307.00	3.87	-39.16
CSCC[C@H](NC(=O)C1CCCCC1C)C1=N[N-]N=N1	REAL250004685880	0	42	-1.0	-45.68	339.48	4.90	-40.78
CSCC[C@H](NC(=O)C1CCCCC1C)C1=NN=N[N-]1	REAL250004685880	1	42	-1.0	-45.67	339.53	4.92	-40.75
CSCC[C@H](NC(=O)CN1C=NC(N)=N1)C1=NN=N[N-]1	REAL250004685881	0	34	-1.0	-53.66	312.59	3.21	-50.45
CSCC[C@H](NC(=O)CN1C=NC(N)=N1)C1=N[N-]N=N1	REAL250004685881	1	34	-1.0	-53.66	312.54	3.20	-50.46
CSCC[C@H](NC(=O)C1(C)CC1F)C1=N[N-]N=N1	REAL250004685882	0	33	-1.0	-42.36	296.62	3.23	-39.13
CSCC[C@H](NC(=O)C1(C)CC1F)C1=NN=N[N-]1	REAL250004685882	1	33	-1.0	-42.39	296.68	3.25	-39.14
C=C(C)C(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685883	0	39	-1.0	-45.03	326.09	3.93	-41.10
C=C(C)C(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685883	1	39	-1.0	-45.01	326.15	3.95	-41.06
CSCC[C@H](NC(=O)C1CN(C)C(=O)N1)C1=N[N-]N=N1	REAL250004685884	0	36	-1.0	-51.66	319.98	-0.48	-52.14
CSCC[C@H](NC(=O)C1CN(C)C(=O)N1)C1=NN=N[N-]1	REAL250004685884	1	36	-1.0	-51.70	320.04	-0.46	-52.16
CSCC[C@H](NC(=O)C1CC2(CCC2)C1)C1=N[N-]N=N1	REAL250004685885	0	40	-1.0	-45.05	337.73	4.91	-40.14
CSCC[C@H](NC(=O)C1CC2(CCC2)C1)C1=NN=N[N-]1	REAL250004685885	1	40	-1.0	-45.10	337.79	4.93	-40.17
CCN1C=CC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=N1	REAL250004685886	0	36	-1.0	-50.52	324.53	2.74	-47.78
CCN1C=CC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=N1	REAL250004685886	1	36	-1.0	-50.48	324.47	2.73	-47.75
CSCC[C@H](NC(=O)C1(F)CC1)C1=N[N-]N=N1	REAL250004685887	0	30	-1.0	-41.34	279.04	2.60	-38.74
CSCC[C@H](NC(=O)C1(F)CC1)C1=NN=N[N-]1	REAL250004685887	1	30	-1.0	-41.32	279.10	2.62	-38.70
CSCC[C@H](NC(=O)C=CC1CCCC1)C1=N[N-]N=N1	REAL250004685888	0	40	-1.0	-45.42	341.47	5.07	-40.35
CSCC[C@H](NC(=O)C=CC1CCCC1)C1=NN=N[N-]1	REAL250004685888	1	40	-1.0	-45.43	341.52	5.08	-40.35
COC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685889	0	34	-1.0	-46.34	301.58	2.12	-44.22
COC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685889	1	34	-1.0	-46.34	301.64	2.14	-44.20
CSCC[C@H](NC(=O)C1CCC(=O)C1)C1=N[N-]N=N1	REAL250004685890	0	35	-1.0	-49.30	308.89	2.75	-46.55
CSCC[C@H](NC(=O)C1CCC(=O)C1)C1=NN=N[N-]1	REAL250004685890	1	35	-1.0	-49.31	308.95	2.76	-46.55
COCC1(CC(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004685892	0	40	-1.0	-47.20	344.93	3.01	-44.19
COCC1(CC(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004685892	1	40	-1.0	-47.21	344.99	3.02	-44.19
CSCC[C@H](NC(=O)CC1=NN(C)C=C1)C1=N[N-]N=N1	REAL250004685893	0	36	-1.0	-52.30	324.19	2.53	-49.77
CSCC[C@H](NC(=O)CC1=NN(C)C=C1)C1=NN=N[N-]1	REAL250004685893	1	36	-1.0	-52.26	324.24	2.54	-49.72
CSCC[C@H](NC(=O)C1(CF)CCC1)C1=N[N-]N=N1	REAL250004685894	0	36	-1.0	-44.53	309.43	3.64	-40.89
CSCC[C@H](NC(=O)C1(CF)CCC1)C1=NN=N[N-]1	REAL250004685894	1	36	-1.0	-44.55	309.49	3.66	-40.89
CSCC[C@H](NC(=O)C1=CON=C1C)C1=N[N-]N=N1	REAL250004685895	0	32	-1.0	-45.64	294.96	2.13	-43.51
CSCC[C@H](NC(=O)C1=CON=C1C)C1=NN=N[N-]1	REAL250004685895	1	32	-1.0	-45.61	295.02	2.14	-43.47
CSCC[C@H](NC(=O)C1CCCNC1=O)C1=N[N-]N=N1	REAL250004685896	0	37	-1.0	-46.62	317.44	0.68	-45.94
CSCC[C@H](NC(=O)C1CCCNC1=O)C1=NN=N[N-]1	REAL250004685896	1	37	-1.0	-46.62	317.50	0.69	-45.93
CSCC[C@H](NC(=O)C1=CNC(=O)N1C)C1=N[N-]N=N1	REAL250004685897	0	34	-1.0	-49.55	307.39	0.76	-48.79
CSCC[C@H](NC(=O)C1=CNC(=O)N1C)C1=NN=N[N-]1	REAL250004685897	1	34	-1.0	-49.53	307.44	0.78	-48.75
CC=C(F)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685898	0	30	-1.0	-42.23	280.69	2.46	-39.77
CC=C(F)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685898	1	30	-1.0	-42.19	280.75	2.48	-39.71
CCC=C(F)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685899	0	33	-1.0	-41.82	300.99	3.20	-38.62
CCC=C(F)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685899	1	33	-1.0	-41.83	301.05	3.21	-38.62
CSCC[C@H](NC(=O)CC1CSC1)C1=N[N-]N=N1	REAL250004685900	0	34	-1.0	-46.76	309.50	3.43	-43.33
CSCC[C@H](NC(=O)CC1CSC1)C1=NN=N[N-]1	REAL250004685900	1	34	-1.0	-46.83	309.55	3.45	-43.38
COC1=CC=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)O1	REAL250004685901	0	34	-1.0	-43.85	314.74	2.55	-41.30
COC1=CC=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)O1	REAL250004685901	1	34	-1.0	-43.90	314.79	2.57	-41.33
CSCC[C@H](NC(=O)C1=C(C)N=CN1)C1=N[N-]N=N1	REAL250004685903	0	33	-1.0	-47.41	297.45	2.24	-45.17
CSCC[C@H](NC(=O)C1=C(C)N=CN1)C1=NN=N[N-]1	REAL250004685903	1	33	-1.0	-47.42	297.51	2.26	-45.16
CCC1=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)NC=N1	REAL250004685904	0	36	-1.0	-47.58	318.94	2.98	-44.60
CCC1=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)NC=N1	REAL250004685904	1	36	-1.0	-47.59	319.00	2.99	-44.60
COC(OC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685905	0	34	-1.0	-44.98	300.44	0.81	-44.17
COC(OC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685905	1	34	-1.0	-45.06	300.50	0.82	-44.24
CSCC[C@H](NC(=O)CCCCC#N)C1=N[N-]N=N1	REAL250004685906	0	36	-1.0	-47.99	325.99	3.84	-44.15
CSCC[C@H](NC(=O)CCCCC#N)C1=NN=N[N-]1	REAL250004685906	1	36	-1.0	-48.04	326.05	3.86	-44.18
CSCC[C@H](NC(=O)C1(CF)CC1)C1=N[N-]N=N1	REAL250004685907	0	33	-1.0	-52.29	300.58	3.10	-49.19
CSCC[C@H](NC(=O)C1(CF)CC1)C1=NN=N[N-]1	REAL250004685907	1	33	-1.0	-52.29	300.64	3.11	-49.18
CSCC[C@H](NC(=O)C1=COC(CO)=C1)C1=N[N-]N=N1	REAL250004685908	0	34	-1.0	-51.15	314.24	-0.46	-51.61
CSCC[C@H](NC(=O)C1=COC(CO)=C1)C1=NN=N[N-]1	REAL250004685908	1	34	-1.0	-51.18	314.30	-0.44	-51.62
CSCC[C@H](NC(=O)C1CSC1)C1=N[N-]N=N1	REAL250004685909	0	31	-1.0	-43.21	288.75	2.70	-40.51
CSCC[C@H](NC(=O)C1CSC1)C1=NN=N[N-]1	REAL250004685909	1	31	-1.0	-43.25	288.81	2.71	-40.54
CSCC[C@H](NC(=O)[C@H]1CC[C@H](C)CC1)C1=N[N-]N=N1	REAL250004685910	0	42	-1.0	-45.98	344.16	4.94	-41.04
CSCC[C@H](NC(=O)[C@H]1CC[C@H](C)CC1)C1=NN=N[N-]1	REAL250004685910	1	42	-1.0	-46.01	344.22	4.96	-41.05
CCC(CO)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685911	0	36	-1.0	-45.50	309.65	-0.11	-45.61
CCC(CO)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685911	1	36	-1.0	-45.51	309.71	-0.10	-45.61
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C1CCC1)C1=N[N-]N=N1	REAL250004685912	0	40	-1.0	-45.83	342.39	5.29	-40.54
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C1CCC1)C1=NN=N[N-]1	REAL250004685912	1	40	-1.0	-45.80	342.45	5.30	-40.50
CSCC[C@H](NC(=O)[C@]12C[C@H]1COC2)C1=N[N-]N=N1	REAL250004685913	0	35	-1.0	-45.95	308.57	1.77	-44.18
CSCC[C@H](NC(=O)[C@]12C[C@H]1COC2)C1=NN=N[N-]1	REAL250004685913	1	35	-1.0	-45.96	308.62	1.78	-44.18
CCC1=NOC=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685914	0	35	-1.0	-45.74	316.43	2.87	-42.87
CCC1=NOC=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685914	1	35	-1.0	-45.76	316.49	2.88	-42.88
CCC(C#N)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685915	0	33	-1.0	-48.13	301.75	2.71	-45.42
CCC(C#N)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685915	1	33	-1.0	-48.17	301.81	2.73	-45.44
CCCC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685916	0	41	-1.0	-46.25	336.30	4.27	-41.98
CCCC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685916	1	41	-1.0	-46.24	336.36	4.28	-41.96
CSCC[C@H](NC(=O)C=C(C)C(C)(C)C)C1=N[N-]N=N1	REAL250004685917	0	42	-1.0	-44.74	346.14	4.74	-40.00
CSCC[C@H](NC(=O)C=C(C)C(C)(C)C)C1=NN=N[N-]1	REAL250004685917	1	42	-1.0	-44.74	346.20	4.76	-39.98
CSCC[C@H](NC(=O)C(C)(C)SC)C1=N[N-]N=N1	REAL250004685918	0	36	-1.0	-48.12	317.50	3.36	-44.76
CSCC[C@H](NC(=O)C(C)(C)SC)C1=NN=N[N-]1	REAL250004685918	1	36	-1.0	-48.14	317.56	3.38	-44.76
CSCC[C@H](NC(=O)C(O)C(C)(C)O)C1=N[N-]N=N1	REAL250004685919	0	37	-1.0	-46.47	315.60	-2.44	-48.91
CSCC[C@H](NC(=O)C(O)C(C)(C)O)C1=NN=N[N-]1	REAL250004685919	1	37	-1.0	-46.45	315.66	-2.42	-48.87
CSCC[C@H](NC(=O)C1(C)CC(=O)C1)C1=N[N-]N=N1	REAL250004685920	0	35	-1.0	-44.38	309.48	2.70	-41.68
CSCC[C@H](NC(=O)C1(C)CC(=O)C1)C1=NN=N[N-]1	REAL250004685920	1	35	-1.0	-44.33	309.54	2.71	-41.62
CCC(O)C(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685921	0	39	-1.0	-48.72	327.46	1.67	-47.05
CCC(O)C(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685921	1	39	-1.0	-48.76	327.52	1.69	-47.07
CSCC[C@H](NC(=O)C1CC2CC2C1)C1=N[N-]N=N1	REAL250004685922	0	37	-1.0	-48.25	315.47	4.36	-43.89
CSCC[C@H](NC(=O)C1CC2CC2C1)C1=NN=N[N-]1	REAL250004685922	1	37	-1.0	-48.30	315.53	4.38	-43.92
CC=CC(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685923	0	34	-1.0	-45.33	305.21	1.21	-44.12
CC=CC(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685923	1	34	-1.0	-45.34	305.26	1.22	-44.12
CSCC[C@H](NC(=O)C1(C)CCNC1=O)C1=N[N-]N=N1	REAL250004685924	0	37	-1.0	-44.58	321.36	-0.12	-44.70
CSCC[C@H](NC(=O)C1(C)CCNC1=O)C1=NN=N[N-]1	REAL250004685924	1	37	-1.0	-44.54	321.41	-0.11	-44.65
CSCC[C@H](NC(=O)C1CCCC2CC21)C1=N[N-]N=N1	REAL250004685925	0	40	-1.0	-45.49	330.47	4.91	-40.58
CSCC[C@H](NC(=O)C1CCCC2CC21)C1=NN=N[N-]1	REAL250004685925	1	40	-1.0	-45.48	330.53	4.93	-40.55
CSCC[C@H](NC(=O)CC1=C(C)C=CO1)C1=N[N-]N=N1	REAL250004685926	0	36	-1.0	-48.02	323.46	3.54	-44.48
CSCC[C@H](NC(=O)CC1=C(C)C=CO1)C1=NN=N[N-]1	REAL250004685926	1	36	-1.0	-48.02	323.51	3.55	-44.47
CSCC[C@H](NC(=O)C1CCC1(C)C)C1=N[N-]N=N1	REAL250004685928	0	39	-1.0	-46.60	324.45	4.12	-42.48
CSCC[C@H](NC(=O)C1CCC1(C)C)C1=NN=N[N-]1	REAL250004685928	1	39	-1.0	-46.59	324.51	4.14	-42.45
CC[C@@H]1CCO[C@@H]1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685929	0	40	-1.0	-50.64	329.16	4.30	-46.34
CC[C@@H]1CCO[C@@H]1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685929	1	40	-1.0	-50.63	329.23	4.31	-46.32
CSCC[C@H](NC(=O)COCC(F)F)C1=N[N-]N=N1	REAL250004685930	0	33	-1.0	-54.40	309.74	2.41	-51.99
CSCC[C@H](NC(=O)COCC(F)F)C1=NN=N[N-]1	REAL250004685930	1	33	-1.0	-54.42	309.79	2.43	-51.99
COC1=NC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=CO1	REAL250004685931	0	33	-1.0	-45.45	309.53	-2.28	-47.73
COC1=NC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=CO1	REAL250004685931	1	33	-1.0	-45.45	309.47	-2.29	-47.74
CCCC=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685932	0	36	-1.0	-45.26	318.31	3.93	-41.33
CCCC=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685932	1	36	-1.0	-45.27	318.36	3.94	-41.33
CSCC[C@H](NC(=O)C1=NC=CC=C1F)C1=NN=N[N-]1	REAL250004685933	0	32	-1.0	-51.60	299.36	2.46	-49.14
CSCC[C@H](NC(=O)C1=NC=CC=C1F)C1=N[N-]N=N1	REAL250004685933	1	32	-1.0	-51.62	299.31	2.45	-49.17
CSCC[C@H](NC(=O)C1=CN=C(C)O1)C1=N[N-]N=N1	REAL250004685934	0	32	-1.0	-44.63	298.54	-0.46	-45.09
CSCC[C@H](NC(=O)C1=CN=C(C)O1)C1=NN=N[N-]1	REAL250004685934	1	32	-1.0	-44.66	298.60	-0.45	-45.11
CSCC[C@H](NC(=O)C1=COC=C1C)C1=N[N-]N=N1	REAL250004685935	0	33	-1.0	-48.33	299.79	2.74	-45.59
CSCC[C@H](NC(=O)C1=COC=C1C)C1=NN=N[N-]1	REAL250004685935	1	33	-1.0	-48.32	299.85	2.76	-45.56
COCC(OC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685936	0	37	-1.0	-46.09	328.54	1.14	-44.95
COCC(OC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685936	1	37	-1.0	-46.07	328.59	1.16	-44.91
CSCC[C@H](NC(=O)[C@@H]1CCCN1C)C1=N[N-]N=N1	REAL250004685937	1	38	-1.0	-47.71	322.81	1.10	-46.61
CSCC[C@H](NC(=O)[C@@H]1CCCN1C)C1=NN=N[N-]1	REAL250004685937	1	38	-1.0	-47.68	322.87	1.12	-46.56
CSCC[C@H](NC(=O)[C@H]1CCCN1C)C1=N[N-]N=N1	REAL250004685938	1	38	-1.0	-48.07	322.96	1.24	-46.83
CSCC[C@H](NC(=O)[C@H]1CCCN1C)C1=NN=N[N-]1	REAL250004685938	1	38	-1.0	-48.06	323.01	1.25	-46.81
CSCC[C@H](NC(=O)[C@@H](C)N(C)C)C1=N[N-]N=N1	REAL250004685939	1	37	-1.0	-45.65	307.32	0.47	-45.18
CSCC[C@H](NC(=O)[C@@H](C)N(C)C)C1=NN=N[N-]1	REAL250004685939	1	37	-1.0	-45.65	307.37	0.49	-45.16
COC1CC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C1	REAL250004685941	0	37	-1.0	-50.23	322.31	2.02	-48.21
COC1CC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C1	REAL250004685941	1	37	-1.0	-50.24	322.36	2.04	-48.20
CCOC(C(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C1CC1	REAL250004685942	0	40	-1.0	-47.69	345.75	4.57	-43.12
CCOC(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C1CC1	REAL250004685942	1	40	-1.0	-47.70	345.81	4.59	-43.11
CSCC[C@H](NC(=O)C(C)CF)C1=N[N-]N=N1	REAL250004685943	0	32	-1.0	-42.50	287.68	2.58	-39.92
CSCC[C@H](NC(=O)C(C)CF)C1=NN=N[N-]1	REAL250004685943	1	32	-1.0	-42.51	287.73	2.59	-39.92
CSCC[C@H](NC(=O)[C@@H]1COC(=O)N1)C1=N[N-]N=N1	REAL250004685944	0	32	-1.0	-51.78	294.57	-1.64	-53.42
CSCC[C@H](NC(=O)[C@@H]1COC(=O)N1)C1=NN=N[N-]1	REAL250004685944	1	32	-1.0	-51.77	294.63	-1.63	-53.40
CSCC[C@H](NC(=O)CC1=CSC=N1)C1=N[N-]N=N1	REAL250004685945	0	32	-1.0	-48.39	305.66	1.93	-46.46
CSCC[C@H](NC(=O)CC1=CSC=N1)C1=NN=N[N-]1	REAL250004685945	1	32	-1.0	-48.37	305.72	1.94	-46.43
CSCC[C@H](NC(=O)CN1C=NC=C1C)C1=NN=N[N-]1	REAL250004685946	0	36	-1.0	-49.94	324.13	4.35	-45.59
CSCC[C@H](NC(=O)CN1C=NC=C1C)C1=N[N-]N=N1	REAL250004685946	1	36	-1.0	-49.98	324.07	4.34	-45.64
CCOC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCC1	REAL250004685947	0	40	-1.0	-43.12	339.35	2.95	-40.17
CCOC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCC1	REAL250004685947	1	40	-1.0	-43.11	339.41	2.96	-40.15
CCC(F)(F)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685948	0	32	-1.0	-39.46	293.90	2.69	-36.77
CCC(F)(F)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685948	1	32	-1.0	-39.47	293.96	2.70	-36.77
COC(C(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C1CCC1	REAL250004685949	0	40	-1.0	-48.56	340.91	4.08	-44.48
COC(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C1CCC1	REAL250004685949	1	40	-1.0	-48.57	340.97	4.10	-44.47
CCN1C=NC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=C1	REAL250004685950	0	36	-1.0	-50.54	324.97	4.23	-46.31
CCN1C=NC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=C1	REAL250004685950	1	36	-1.0	-50.49	324.91	4.22	-46.27
CSCC[C@H](NC(=O)[C@H]1[C@@H]2COC[C@@H]21)C1=N[N-]N=N1	REAL250004685951	0	35	-1.0	-44.97	308.53	1.87	-43.10
CSCC[C@H](NC(=O)[C@H]1[C@@H]2COC[C@@H]21)C1=NN=N[N-]1	REAL250004685951	1	35	-1.0	-44.97	308.59	1.89	-43.08
CSCC[C@H](NC(=O)[C@H]1C[C@H]2C[C@H]2C1)C1=N[N-]N=N1	REAL250004685952	0	37	-1.0	-46.50	316.59	4.39	-42.11
CSCC[C@H](NC(=O)[C@H]1C[C@H]2C[C@H]2C1)C1=NN=N[N-]1	REAL250004685952	1	37	-1.0	-46.56	316.65	4.41	-42.15
CSCC[C@H](NC(=O)C1=NC=CN=C1C)C1=N[N-]N=N1	REAL250004685953	0	34	-1.0	-45.89	305.81	1.16	-44.73
CSCC[C@H](NC(=O)C1=NC=CN=C1C)C1=NN=N[N-]1	REAL250004685953	1	34	-1.0	-45.89	305.87	1.17	-44.72
C=C1CC(C)(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C1	REAL250004685954	0	37	-1.0	-45.09	320.02	4.12	-40.97
C=C1CC(C)(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C1	REAL250004685954	1	37	-1.0	-45.05	320.08	4.13	-40.92
CSCC[C@H](NC(=O)C1CC2(CC2)C1)C1=N[N-]N=N1	REAL250004685955	0	37	-1.0	-45.79	320.82	4.42	-41.37
CSCC[C@H](NC(=O)C1CC2(CC2)C1)C1=NN=N[N-]1	REAL250004685955	1	37	-1.0	-45.80	320.88	4.44	-41.36
CSCC[C@H](NC(=O)[C@H]1COC(=O)N1)C1=N[N-]N=N1	REAL250004685956	0	32	-1.0	-51.18	294.57	-1.64	-52.82
CSCC[C@H](NC(=O)[C@H]1COC(=O)N1)C1=NN=N[N-]1	REAL250004685956	1	32	-1.0	-51.19	294.63	-1.63	-52.82
CSCC[C@H](NC(=O)C1CNC(=O)N1C)C1=N[N-]N=N1	REAL250004685957	0	36	-1.0	-51.95	319.48	-0.44	-52.39
CSCC[C@H](NC(=O)C1CNC(=O)N1C)C1=NN=N[N-]1	REAL250004685957	1	36	-1.0	-51.94	319.54	-0.43	-52.37
CSCC[C@H](NC(=O)[C@H](C)N(C)C)C1=N[N-]N=N1	REAL250004685958	1	37	-1.0	-45.53	309.54	0.48	-45.05
CSCC[C@H](NC(=O)[C@H](C)N(C)C)C1=NN=N[N-]1	REAL250004685958	1	37	-1.0	-45.53	309.60	0.50	-45.03
CCC(C)(C)C(=O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685959	0	40	-1.0	-40.75	333.69	3.31	-37.44
CCC(C)(C)C(=O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685959	1	40	-1.0	-40.75	333.75	3.33	-37.42
CSCC[C@H](NC(=O)[C@H]1C[C@@H](O)C1)C1=N[N-]N=N1	REAL250004685960	0	34	-1.0	-48.61	300.32	-0.36	-48.97
CSCC[C@H](NC(=O)[C@H]1C[C@@H](O)C1)C1=NN=N[N-]1	REAL250004685960	1	34	-1.0	-48.60	300.37	-0.34	-48.94
CCC=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685961	0	33	-1.0	-45.47	296.81	3.15	-42.32
CCC=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685961	1	33	-1.0	-45.47	296.86	3.16	-42.31
CSCC[C@H](NC(=O)CN1N=CC=C1C)C1=N[N-]N=N1	REAL250004685962	0	36	-1.0	-48.19	324.13	2.66	-45.53
CSCC[C@H](NC(=O)CN1N=CC=C1C)C1=NN=N[N-]1	REAL250004685962	1	36	-1.0	-48.15	324.18	2.68	-45.47
CSCC[C@H](NC(=O)C=C(C)Cl)C1=N[N-]N=N1	REAL250004685963	0	30	-1.0	-46.68	288.00	2.91	-43.77
CSCC[C@H](NC(=O)C=C(C)Cl)C1=NN=N[N-]1	REAL250004685963	1	30	-1.0	-46.71	288.06	2.92	-43.79
CSCC[C@H](NC(=O)C1=NC(C)=C(C)N1)C1=N[N-]N=N1	REAL250004685965	0	36	-1.0	-46.47	322.23	1.93	-44.54
CSCC[C@H](NC(=O)C1=NC(C)=C(C)N1)C1=NN=N[N-]1	REAL250004685965	1	36	-1.0	-46.51	322.29	1.94	-44.57
C=C1CC1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685966	0	31	-1.0	-45.32	286.24	3.12	-42.20
C=C1CC1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685966	1	31	-1.0	-45.35	286.30	3.14	-42.21
CSCC[C@H](NC(=O)C1(C#N)CCOC1)C1=N[N-]N=N1	REAL250004685967	0	35	-1.0	-45.26	314.79	1.18	-44.08
CSCC[C@H](NC(=O)C1(C#N)CCOC1)C1=NN=N[N-]1	REAL250004685967	1	35	-1.0	-45.27	314.85	1.19	-44.08
CSCC[C@H](NC(=O)CCC(N)=O)C1=N[N-]N=N1	REAL250004685968	0	33	-1.0	-46.00	299.83	-1.39	-47.39
CSCC[C@H](NC(=O)CCC(N)=O)C1=NN=N[N-]1	REAL250004685968	1	33	-1.0	-46.01	299.89	-1.38	-47.39
CSCC[C@H](NC(=O)C1=CC(=O)NC=N1)C1=N[N-]N=N1	REAL250004685969	0	32	-1.0	-53.07	299.69	0.91	-52.16
CSCC[C@H](NC(=O)C1=CC(=O)NC=N1)C1=NN=N[N-]1	REAL250004685969	1	32	-1.0	-53.06	299.75	0.93	-52.13
CCCC=CC(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685970	0	40	-1.0	-45.10	350.41	2.58	-42.52
CCCC=CC(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685970	1	40	-1.0	-45.14	350.47	2.59	-42.55
CSCC[C@H](NC(=O)CC1=CN=C(C)O1)C1=N[N-]N=N1	REAL250004685971	0	35	-1.0	-50.36	319.57	0.35	-50.01
CSCC[C@H](NC(=O)CC1=CN=C(C)O1)C1=NN=N[N-]1	REAL250004685971	1	35	-1.0	-50.38	319.62	0.37	-50.01
CSCC[C@H](NC(=O)CC1=CON=C1)C1=NN=N[N-]1	REAL250004685972	0	32	-1.0	-47.19	297.19	2.17	-45.02
CSCC[C@H](NC(=O)CC1=CON=C1)C1=N[N-]N=N1	REAL250004685972	1	32	-1.0	-47.19	297.14	2.16	-45.03
CSCC[C@H](NC(=O)C1=CN=C(C)N1C)C1=N[N-]N=N1	REAL250004685974	0	36	-1.0	-46.87	317.49	3.01	-43.86
CSCC[C@H](NC(=O)C1=CN=C(C)N1C)C1=NN=N[N-]1	REAL250004685974	1	36	-1.0	-46.84	317.55	3.02	-43.82
CSCC[C@H](NC(=O)[C@H]1C[C@H]1C(N)=O)C1=N[N-]N=N1	REAL250004685975	0	34	-1.0	-56.79	310.06	-0.86	-57.65
CSCC[C@H](NC(=O)[C@H]1C[C@H]1C(N)=O)C1=NN=N[N-]1	REAL250004685975	1	34	-1.0	-56.77	310.11	-0.84	-57.61
CSCC[C@H](NC(=O)[C@H]1CCC(=O)O1)C1=N[N-]N=N1	REAL250004685978	0	33	-1.0	-55.54	300.65	3.11	-52.43
CSCC[C@H](NC(=O)[C@H]1CCC(=O)O1)C1=NN=N[N-]1	REAL250004685978	1	33	-1.0	-55.53	300.70	3.12	-52.41
CSCC[C@H](NC(=O)C12CC1CCCC2)C1=N[N-]N=N1	REAL250004685979	0	40	-1.0	-47.09	330.15	4.88	-42.21
CSCC[C@H](NC(=O)C12CC1CCCC2)C1=NN=N[N-]1	REAL250004685979	1	40	-1.0	-47.10	330.21	4.89	-42.21
CCOC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685980	0	39	-1.0	-49.21	328.45	3.25	-45.96
CCOC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685980	1	39	-1.0	-49.26	328.51	3.27	-45.99
CSCC[C@H](NC(=O)C1CC(C2CC2)C1)C1=N[N-]N=N1	REAL250004685981	0	40	-1.0	-45.67	341.67	5.24	-40.43
CSCC[C@H](NC(=O)C1CC(C2CC2)C1)C1=NN=N[N-]1	REAL250004685981	1	40	-1.0	-45.69	341.73	5.25	-40.44
CSCC[C@H](NC(=O)CC1=CNC=N1)C1=N[N-]N=N1	REAL250004685982	0	33	-1.0	-52.01	300.68	2.44	-49.57
CSCC[C@H](NC(=O)CC1=CNC=N1)C1=NN=N[N-]1	REAL250004685982	1	33	-1.0	-51.99	300.73	2.45	-49.54
CSCC[C@H](NC(=O)C(F)=C(C)C1CC1)C1=N[N-]N=N1	REAL250004685983	0	37	-1.0	-42.36	323.69	4.57	-37.79
CSCC[C@H](NC(=O)C(F)=C(C)C1CC1)C1=NN=N[N-]1	REAL250004685983	1	37	-1.0	-42.37	323.75	4.58	-37.79
CSCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C1=N[N-]N=N1	REAL250004685984	0	34	-1.0	-50.56	304.48	-0.33	-50.89
CSCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C1=NN=N[N-]1	REAL250004685984	1	34	-1.0	-50.57	304.54	-0.31	-50.88
CSCC[C@H](NC(=O)C1C(C)C1C1CC1)C1=N[N-]N=N1	REAL250004685985	0	40	-1.0	-46.46	334.51	5.09	-41.37
CSCC[C@H](NC(=O)C1C(C)C1C1CC1)C1=NN=N[N-]1	REAL250004685985	1	40	-1.0	-46.54	334.57	5.11	-41.43
CSCC[C@H](NC(=O)C1CCCC12CC2)C1=N[N-]N=N1	REAL250004685986	0	40	-1.0	-47.33	335.07	4.88	-42.45
CSCC[C@H](NC(=O)C1CCCC12CC2)C1=NN=N[N-]1	REAL250004685986	1	40	-1.0	-47.33	335.13	4.89	-42.44
CCC(C#N)(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685987	0	39	-1.0	-40.79	332.67	3.54	-37.25
CCC(C#N)(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685987	1	39	-1.0	-40.79	332.73	3.55	-37.24
CSCC[C@H](NC(=O)C1=CC=CN=N1)C1=NN=N[N-]1	REAL250004685988	0	31	-1.0	-47.15	289.86	1.25	-45.90
CSCC[C@H](NC(=O)C1=CC=CN=N1)C1=N[N-]N=N1	REAL250004685988	1	31	-1.0	-47.15	289.81	1.23	-45.92
CSCC[C@H](NC(=O)C1CC(C)OC1C)C1=N[N-]N=N1	REAL250004685989	0	40	-1.0	-46.13	333.61	2.53	-43.60
CSCC[C@H](NC(=O)C1CC(C)OC1C)C1=NN=N[N-]1	REAL250004685989	1	40	-1.0	-46.13	333.67	2.54	-43.59
COCC=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685990	0	34	-1.0	-46.93	309.07	1.43	-45.50
COCC=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685990	1	34	-1.0	-46.97	309.13	1.44	-45.53
CSCC[C@H](NC(=O)C1=COC(C#N)=C1)C1=N[N-]N=N1	REAL250004685991	0	31	-1.0	-46.40	301.67	2.58	-43.82
CSCC[C@H](NC(=O)C1=COC(C#N)=C1)C1=NN=N[N-]1	REAL250004685991	1	31	-1.0	-46.42	301.73	2.59	-43.83
CSCC[C@H](NC(=O)C1=NC=CC=C1N)C1=NN=N[N-]1	REAL250004685992	0	34	-1.0	-46.73	304.58	0.62	-46.11
CSCC[C@H](NC(=O)C1=NC=CC=C1N)C1=N[N-]N=N1	REAL250004685992	1	34	-1.0	-46.71	304.53	0.60	-46.11
CSCC[C@H](NC(=O)C1=NOC=C1C)C1=NN=N[N-]1	REAL250004685993	0	32	-1.0	-46.80	295.13	2.03	-44.77
CSCC[C@H](NC(=O)C1=NOC=C1C)C1=N[N-]N=N1	REAL250004685993	1	32	-1.0	-46.77	295.07	2.01	-44.76
CSCC[C@H](NC(=O)C1CC1C1CC1C)C1=N[N-]N=N1	REAL250004685994	0	40	-1.0	-46.47	339.40	5.36	-41.11
CSCC[C@H](NC(=O)C1CC1C1CC1C)C1=NN=N[N-]1	REAL250004685994	1	40	-1.0	-46.50	339.46	5.38	-41.12
CSCC[C@H](NC(=O)C#CC1(C)CC1)C1=N[N-]N=N1	REAL250004685995	0	35	-1.0	-46.25	322.15	4.50	-41.75
CSCC[C@H](NC(=O)C#CC1(C)CC1)C1=NN=N[N-]1	REAL250004685995	1	35	-1.0	-46.23	322.21	4.51	-41.72
CSCC[C@H](NC(=O)C1CCCCN1C)C1=N[N-]N=N1	REAL250004685996	0	41	-1.0	-45.74	336.72	1.89	-43.85
CSCC[C@H](NC(=O)C1CCCCN1C)C1=NN=N[N-]1	REAL250004685996	1	41	-1.0	-45.78	336.77	1.90	-43.88
CSCC[C@H](NC(=O)CCCC1(C)N=N1)C1=N[N-]N=N1	REAL250004685997	0	38	-1.0	-51.13	337.31	-0.81	-51.94
CSCC[C@H](NC(=O)CCCC1(C)N=N1)C1=NN=N[N-]1	REAL250004685997	1	38	-1.0	-51.15	337.37	-0.79	-51.94
C=CC=CCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004685998	0	34	-1.0	-45.28	310.31	3.75	-41.53
C=CC=CCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004685998	1	34	-1.0	-45.30	310.36	3.76	-41.54
CSCC[C@H](NC(=O)C=CC(=O)N(C)C)C1=N[N-]N=N1	REAL250004685999	0	37	-1.0	-45.83	330.99	1.84	-43.99
CSCC[C@H](NC(=O)C=CC(=O)N(C)C)C1=NN=N[N-]1	REAL250004685999	1	37	-1.0	-45.80	331.05	1.85	-43.95
CSCC[C@H](NC(=O)CC1CCNC1=O)C1=N[N-]N=N1	REAL250004686000	0	37	-1.0	-56.95	320.91	1.44	-55.51
CSCC[C@H](NC(=O)CC1CCNC1=O)C1=NN=N[N-]1	REAL250004686000	1	37	-1.0	-56.95	320.97	1.46	-55.49
CSCC[C@H](NC(=O)C1=CC=NC(N)=C1)C1=N[N-]N=N1	REAL250004686001	0	34	-1.0	-46.00	307.88	1.07	-44.93
CSCC[C@H](NC(=O)C1=CC=NC(N)=C1)C1=NN=N[N-]1	REAL250004686001	1	34	-1.0	-45.99	307.94	1.09	-44.90
CCCC(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686002	0	41	-1.0	-45.18	342.24	4.40	-40.78
CCCC(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686002	1	41	-1.0	-45.15	342.30	4.42	-40.73
CSCC[C@H](NC(=O)C1C2(CC2)C12CC2)C1=N[N-]N=N1	REAL250004686003	0	38	-1.0	-47.26	337.60	5.50	-41.76
CSCC[C@H](NC(=O)C1C2(CC2)C12CC2)C1=NN=N[N-]1	REAL250004686003	1	38	-1.0	-47.31	337.66	5.52	-41.79
CSCC[C@H](NC(=O)C1CCC=CCC1)C1=N[N-]N=N1	REAL250004686004	0	40	-1.0	-45.94	329.31	4.80	-41.14
CSCC[C@H](NC(=O)C1CCC=CCC1)C1=NN=N[N-]1	REAL250004686004	1	40	-1.0	-45.92	329.37	4.82	-41.10
CSCC[C@H](NC(=O)C1=CC(C)=CO1)C1=N[N-]N=N1	REAL250004686005	0	33	-1.0	-45.92	303.66	2.79	-43.13
CSCC[C@H](NC(=O)C1=CC(C)=CO1)C1=NN=N[N-]1	REAL250004686005	1	33	-1.0	-45.92	303.71	2.81	-43.11
CSCC[C@H](NC(=O)[C@]1(C)CCC(=O)N1)C1=N[N-]N=N1	REAL250004686006	0	37	-1.0	-43.45	322.29	0.47	-42.98
CSCC[C@H](NC(=O)[C@]1(C)CCC(=O)N1)C1=NN=N[N-]1	REAL250004686006	1	37	-1.0	-43.47	322.34	0.48	-42.99
CSCC[C@H](NC(=O)C1=CC(N)=CC=N1)C1=N[N-]N=N1	REAL250004686007	0	34	-1.0	-48.05	309.86	0.26	-47.79
CSCC[C@H](NC(=O)C1=CC(N)=CC=N1)C1=NN=N[N-]1	REAL250004686007	1	34	-1.0	-48.06	309.92	0.27	-47.79
CSCC[C@H](NC(=O)C[C@@H]1C[C@H]1C1CC1)C1=N[N-]N=N1	REAL250004686008	0	40	-1.0	-46.28	346.66	5.58	-40.70
CSCC[C@H](NC(=O)C[C@@H]1C[C@H]1C1CC1)C1=NN=N[N-]1	REAL250004686008	1	40	-1.0	-46.33	346.72	5.60	-40.73
C=CC(C)(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686009	0	39	-1.0	-43.60	324.00	4.06	-39.54
C=CC(C)(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686009	1	39	-1.0	-43.59	324.06	4.08	-39.51
CSCC[C@H](NC(=O)COC1CC1)C1=N[N-]N=N1	REAL250004686010	0	34	-1.0	-49.24	307.09	2.89	-46.35
CSCC[C@H](NC(=O)COC1CC1)C1=NN=N[N-]1	REAL250004686010	1	34	-1.0	-49.26	307.15	2.90	-46.36
CSCC[C@H](NC(=O)C1=CC(=O)C=CN1)C1=N[N-]N=N1	REAL250004686011	0	33	-1.0	-54.63	302.45	1.83	-52.80
CSCC[C@H](NC(=O)C1=CC(=O)C=CN1)C1=NN=N[N-]1	REAL250004686011	1	33	-1.0	-54.63	302.51	1.85	-52.78
CSCC[C@H](NC(=O)C1=CSN=C1)C1=NN=N[N-]1	REAL250004686012	0	29	-1.0	-44.53	283.49	1.73	-42.80
CSCC[C@H](NC(=O)C1=CSN=C1)C1=N[N-]N=N1	REAL250004686012	1	29	-1.0	-44.55	283.43	1.72	-42.83
CSCC[C@H](NC(=O)C1=CN(C)C=C1C)C1=N[N-]N=N1	REAL250004686013	0	37	-1.0	-52.04	326.04	4.36	-47.68
CSCC[C@H](NC(=O)C1=CN(C)C=C1C)C1=NN=N[N-]1	REAL250004686013	1	37	-1.0	-52.02	326.09	4.38	-47.64
CSCC[C@H](NC(=O)C1=CC=C(F)O1)C1=N[N-]N=N1	REAL250004686014	0	30	-1.0	-41.73	288.19	2.22	-39.51
CSCC[C@H](NC(=O)C1=CC=C(F)O1)C1=NN=N[N-]1	REAL250004686014	1	30	-1.0	-41.72	288.24	2.24	-39.48
CSCC[C@H](NC(=O)C1CC(C)CO1)C1=N[N-]N=N1	REAL250004686015	0	37	-1.0	-49.98	318.74	2.93	-47.05
CSCC[C@H](NC(=O)C1CC(C)CO1)C1=NN=N[N-]1	REAL250004686015	1	37	-1.0	-49.97	318.80	2.95	-47.02
CCN1CCC1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686016	0	38	-1.0	-44.67	317.76	0.04	-44.63
CCN1CCC1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686016	1	38	-1.0	-44.68	317.82	0.06	-44.62
CCC1=CC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=NO1	REAL250004686017	0	35	-1.0	-45.13	319.66	2.96	-42.17
CCC1=CC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=NO1	REAL250004686017	1	35	-1.0	-45.10	319.72	2.97	-42.13
CSCC[C@H](NC(=O)CCCCCO)C1=N[N-]N=N1	REAL250004686018	0	39	-1.0	-48.58	338.06	0.76	-47.82
CSCC[C@H](NC(=O)CCCCCO)C1=NN=N[N-]1	REAL250004686018	1	39	-1.0	-48.55	338.12	0.78	-47.77
C=C1CCC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004686019	0	40	-1.0	-45.71	335.65	4.76	-40.95
C=C1CCC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004686019	1	40	-1.0	-45.77	335.71	4.78	-40.99
CSCC[C@H](NC(=O)C(C)C1CCCO1)C1=N[N-]N=N1	REAL250004686020	0	40	-1.0	-49.39	334.35	3.56	-45.83
CSCC[C@H](NC(=O)C(C)C1CCCO1)C1=NN=N[N-]1	REAL250004686020	1	40	-1.0	-49.39	334.41	3.57	-45.82
CSCC[C@H](NC(=O)CN1N=NC(N)=N1)C1=NN=N[N-]1	REAL250004686021	0	33	-1.0	-51.74	308.84	0.49	-51.25
CSCC[C@H](NC(=O)CN1N=NC(N)=N1)C1=N[N-]N=N1	REAL250004686021	1	33	-1.0	-51.76	308.79	0.48	-51.28
CSCC[C@H](NC(=O)C1=CC=NS1)C1=NN=N[N-]1	REAL250004686022	0	29	-1.0	-43.26	284.81	1.73	-41.53
CSCC[C@H](NC(=O)C1=CC=NS1)C1=N[N-]N=N1	REAL250004686022	1	29	-1.0	-43.25	284.75	1.71	-41.54
CSCC[C@H](NC(=O)C1(C2CC2)CCC1)C1=N[N-]N=N1	REAL250004686023	0	40	-1.0	-46.53	330.13	5.02	-41.51
CSCC[C@H](NC(=O)C1(C2CC2)CCC1)C1=NN=N[N-]1	REAL250004686023	1	40	-1.0	-46.54	330.19	5.04	-41.50
CSCC[C@H](NC(=O)C1(C2CC2)CC1)C1=N[N-]N=N1	REAL250004686024	0	37	-1.0	-46.46	314.34	4.76	-41.70
CSCC[C@H](NC(=O)C1(C2CC2)CC1)C1=NN=N[N-]1	REAL250004686024	1	37	-1.0	-46.41	314.40	4.77	-41.64
COC(=O)[C@@H]1C[C@@H]1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686025	0	36	-1.0	-53.69	325.07	3.25	-50.44
COC(=O)[C@@H]1C[C@@H]1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686025	1	36	-1.0	-53.71	325.13	3.26	-50.45
CSCC[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C)C1=N[N-]N=N1	REAL250004686026	0	40	-1.0	-45.79	334.38	4.66	-41.13
CSCC[C@H](NC(=O)[C@@H]1CC=CC[C@H]1C)C1=NN=N[N-]1	REAL250004686026	1	40	-1.0	-45.79	334.45	4.68	-41.11
C#CCSCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686027	0	32	-1.0	-48.94	312.45	3.62	-45.32
C#CCSCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686027	1	32	-1.0	-48.93	312.51	3.64	-45.29
CSCC[C@H](NC(=O)C1=NC=CC=N1)C1=NN=N[N-]1	REAL250004686028	0	31	-1.0	-51.68	290.42	1.58	-50.10
CSCC[C@H](NC(=O)C1=NC=CC=N1)C1=N[N-]N=N1	REAL250004686028	1	31	-1.0	-51.66	290.36	1.57	-50.09
CSCC[C@H](NC(=O)C1C2CCC(=O)C21)C1=N[N-]N=N1	REAL250004686029	0	36	-1.0	-43.39	312.31	3.34	-40.05
CSCC[C@H](NC(=O)C1C2CCC(=O)C21)C1=NN=N[N-]1	REAL250004686029	1	36	-1.0	-43.36	312.37	3.36	-40.00
CSCC[C@H](NC(=O)C1(C)CC(C)=NO1)C1=N[N-]N=N1	REAL250004686030	0	37	-1.0	-48.40	326.22	2.02	-46.38
CSCC[C@H](NC(=O)C1(C)CC(C)=NO1)C1=NN=N[N-]1	REAL250004686030	1	37	-1.0	-48.38	326.28	2.04	-46.34
C=C(CC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686031	0	33	-1.0	-45.92	293.73	3.05	-42.87
C=C(CC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686031	1	33	-1.0	-45.94	293.78	3.06	-42.88
CCOC1C(C)C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686032	0	40	-1.0	-48.89	341.58	3.38	-45.51
CCOC1C(C)C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686032	1	40	-1.0	-48.87	341.63	3.39	-45.48
CSCC[C@H](NC(=O)CCN1C=NN=N1)C1=NN=N[N-]1	REAL250004686033	0	34	-1.0	-48.70	313.13	1.93	-46.77
CSCC[C@H](NC(=O)CCN1C=NN=N1)C1=N[N-]N=N1	REAL250004686033	1	34	-1.0	-48.69	313.07	1.91	-46.78
CSCC[C@H](NC(=O)CN1N=CC=C1N)C1=NN=N[N-]1	REAL250004686034	0	35	-1.0	-47.74	317.60	0.97	-46.77
CSCC[C@H](NC(=O)CN1N=CC=C1N)C1=N[N-]N=N1	REAL250004686034	1	35	-1.0	-47.74	317.54	0.95	-46.79
CSCC[C@H](NC(=O)[C@]12C[C@H]1CCC2)C1=N[N-]N=N1	REAL250004686035	0	37	-1.0	-46.56	317.34	4.37	-42.19
CSCC[C@H](NC(=O)[C@]12C[C@H]1CCC2)C1=NN=N[N-]1	REAL250004686035	1	37	-1.0	-46.59	317.40	4.39	-42.20
CSCC[C@H](NC(=O)CC1CC=CCC1)C1=N[N-]N=N1	REAL250004686036	0	40	-1.0	-45.60	334.10	4.95	-40.65
CSCC[C@H](NC(=O)CC1CC=CCC1)C1=NN=N[N-]1	REAL250004686036	1	40	-1.0	-45.60	334.16	4.96	-40.64
C=C(CC(C)C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686038	0	39	-1.0	-46.36	332.56	4.34	-42.02
C=C(CC(C)C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686038	1	39	-1.0	-46.37	332.62	4.36	-42.01
CSCC[C@H](NC(=O)C1(C)C=CCC1)C1=N[N-]N=N1	REAL250004686039	0	37	-1.0	-45.38	316.59	4.09	-41.29
CSCC[C@H](NC(=O)C1(C)C=CCC1)C1=NN=N[N-]1	REAL250004686039	1	37	-1.0	-45.37	316.65	4.10	-41.27
CCCCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004686040	0	42	-1.0	-45.69	357.91	5.29	-40.40
CCCCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004686040	1	42	-1.0	-45.66	357.96	5.31	-40.35
CCC[C@H](O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686041	0	36	-1.0	-43.85	314.94	1.24	-42.61
CCC[C@H](O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686041	1	36	-1.0	-43.81	315.00	1.25	-42.56
CSCC[C@H](NC(=O)C(F)(F)CO)C1=NN=N[N-]1	REAL250004686042	0	30	-1.0	-45.90	283.58	0.01	-45.89
CSCC[C@H](NC(=O)C(F)(F)CO)C1=N[N-]N=N1	REAL250004686042	1	30	-1.0	-45.86	283.52	-0.01	-45.87
CCOC=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686043	0	34	-1.0	-45.12	308.78	2.03	-43.09
CCOC=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686043	1	34	-1.0	-45.09	308.84	2.04	-43.05
CSCC[C@H](NC(=O)C1=NC(C)=CO1)C1=N[N-]N=N1	REAL250004686044	0	32	-1.0	-48.76	298.68	-0.68	-49.44
CSCC[C@H](NC(=O)C1=NC(C)=CO1)C1=NN=N[N-]1	REAL250004686044	1	32	-1.0	-48.79	298.74	-0.66	-49.45
CCC(C)(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686045	0	36	-1.0	-42.55	309.24	-0.13	-42.68
CCC(C)(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686045	1	36	-1.0	-42.55	309.30	-0.12	-42.67
C=CC(CC)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686046	0	39	-1.0	-44.93	333.69	4.37	-40.56
C=CC(CC)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686046	1	39	-1.0	-44.93	333.75	4.38	-40.55
CCN1C=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)N=N1	REAL250004686047	0	35	-1.0	-47.04	320.23	1.28	-45.76
CCN1C=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)N=N1	REAL250004686047	1	35	-1.0	-47.03	320.17	1.27	-45.76
CC[C@@H]1OCC[C@H]1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686048	0	40	-1.0	-44.97	339.34	2.64	-42.33
CC[C@@H]1OCC[C@H]1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686048	1	40	-1.0	-44.97	339.40	2.66	-42.31
CSCC[C@H](NC(=O)[C@H]1CCC(=O)N1C)C1=N[N-]N=N1	REAL250004686049	0	37	-1.0	-52.15	326.46	2.13	-50.02
CSCC[C@H](NC(=O)[C@H]1CCC(=O)N1C)C1=NN=N[N-]1	REAL250004686049	1	37	-1.0	-52.14	326.52	2.15	-49.99
CSCC[C@H](NC(=O)C1(C)CC=CC1)C1=N[N-]N=N1	REAL250004686050	0	37	-1.0	-46.03	316.11	4.11	-41.92
CSCC[C@H](NC(=O)C1(C)CC=CC1)C1=NN=N[N-]1	REAL250004686050	1	37	-1.0	-46.07	316.17	4.12	-41.95
CSCC[C@H](NC(=O)C1(C(C)C)COC1)C1=N[N-]N=N1	REAL250004686051	0	40	-1.0	-45.41	330.20	2.40	-43.01
CSCC[C@H](NC(=O)C1(C(C)C)COC1)C1=NN=N[N-]1	REAL250004686051	1	40	-1.0	-45.46	330.25	2.42	-43.04
CSCC[C@H](NC(=O)CC1=CN(C)N=N1)C1=N[N-]N=N1	REAL250004686052	0	35	-1.0	-55.49	318.19	1.31	-54.18
CSCC[C@H](NC(=O)CC1=CN(C)N=N1)C1=NN=N[N-]1	REAL250004686052	1	35	-1.0	-55.50	318.25	1.32	-54.18
CSCC[C@H](NC(=O)CC1=CN=CN=C1)C1=NN=N[N-]1	REAL250004686053	0	34	-1.0	-48.61	311.85	2.79	-45.82
CSCC[C@H](NC(=O)CC1=CN=CN=C1)C1=N[N-]N=N1	REAL250004686053	1	34	-1.0	-48.60	311.79	2.77	-45.83
CSCC[C@H](NC(=O)C1=CN=NC(C)=C1)C1=N[N-]N=N1	REAL250004686054	0	34	-1.0	-43.55	309.34	1.85	-41.70
CSCC[C@H](NC(=O)C1=CN=NC(C)=C1)C1=NN=N[N-]1	REAL250004686054	1	34	-1.0	-43.60	309.40	1.86	-41.74
CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686055	0	39	-1.0	-44.34	327.90	1.79	-42.55
CC[C@H](C)[C@H](O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686055	1	39	-1.0	-44.34	327.95	1.81	-42.53
CSCC[C@H](NC(=O)C=CCO)C1=N[N-]N=N1	REAL250004686058	0	31	-1.0	-48.43	286.82	-0.98	-49.41
CSCC[C@H](NC(=O)C=CCO)C1=NN=N[N-]1	REAL250004686058	1	31	-1.0	-48.46	286.88	-0.96	-49.42
CSCC[C@H](NC(=O)[C@H](C)N1C=NN=N1)C1=NN=N[N-]1	REAL250004686059	0	34	-1.0	-48.29	309.64	1.75	-46.54
CSCC[C@H](NC(=O)[C@H](C)N1C=NN=N1)C1=N[N-]N=N1	REAL250004686059	1	34	-1.0	-48.25	309.58	1.73	-46.52
CNC(=O)CCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686060	0	36	-1.0	-46.22	321.76	0.09	-46.13
CNC(=O)CCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686060	1	36	-1.0	-46.20	321.82	0.11	-46.09
CSCC[C@H](NC(=O)[C@@H]1[C@H]2CCCO[C@H]21)C1=N[N-]N=N1	REAL250004686061	0	38	-1.0	-44.13	324.15	2.60	-41.53
CSCC[C@H](NC(=O)[C@@H]1[C@H]2CCCO[C@H]21)C1=NN=N[N-]1	REAL250004686061	1	38	-1.0	-44.12	324.21	2.62	-41.50
CSCC[C@H](NC(=O)CCC1CC1(C)C)C1=N[N-]N=N1	REAL250004686062	0	42	-1.0	-45.26	355.28	5.26	-40.00
CSCC[C@H](NC(=O)CCC1CC1(C)C)C1=NN=N[N-]1	REAL250004686062	1	42	-1.0	-45.26	355.34	5.27	-39.99
COC1CCCC1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686063	0	40	-1.0	-47.93	339.55	2.66	-45.27
COC1CCCC1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686063	1	40	-1.0	-47.91	339.61	2.67	-45.24
CSCC[C@H](NC(=O)C1CC2CCCC21)C1=N[N-]N=N1	REAL250004686064	0	40	-1.0	-45.28	313.74	5.02	-40.26
CSCC[C@H](NC(=O)C1CC2CCCC21)C1=NN=N[N-]1	REAL250004686064	1	40	-1.0	-45.26	313.80	5.04	-40.22
CSCC[C@H](NC(=O)C1=CCCOCC1)C1=N[N-]N=N1	REAL250004686065	0	38	-1.0	-46.16	320.37	2.59	-43.57
CSCC[C@H](NC(=O)C1=CCCOCC1)C1=NN=N[N-]1	REAL250004686065	1	38	-1.0	-46.17	320.43	2.60	-43.57
CSCC[C@H](NC(=O)CCC1(C)CC1)C1=N[N-]N=N1	REAL250004686066	0	39	-1.0	-45.38	331.61	4.47	-40.91
CSCC[C@H](NC(=O)CCC1(C)CC1)C1=NN=N[N-]1	REAL250004686066	1	39	-1.0	-45.41	331.66	4.49	-40.92
CSCC[C@H](NC(=O)C1=COC(C=O)=C1)C1=N[N-]N=N1	REAL250004686067	0	32	-1.0	-48.82	304.51	2.48	-46.34
CSCC[C@H](NC(=O)C1=COC(C=O)=C1)C1=NN=N[N-]1	REAL250004686067	1	32	-1.0	-48.84	304.57	2.49	-46.35
CSCC[C@H](NC(=O)C1=CN=C(N)O1)C1=NN=N[N-]1	REAL250004686068	0	31	-1.0	-45.59	291.75	-3.10	-48.69
CSCC[C@H](NC(=O)C1=CN=C(N)O1)C1=N[N-]N=N1	REAL250004686068	1	31	-1.0	-45.56	291.69	-3.12	-48.68
CSCC[C@H](NC(=O)C1CCC1F)C1=N[N-]N=N1	REAL250004686069	0	33	-1.0	-47.76	294.68	3.10	-44.66
CSCC[C@H](NC(=O)C1CCC1F)C1=NN=N[N-]1	REAL250004686069	1	33	-1.0	-47.78	294.74	3.12	-44.66
CCC1=NC=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)N1	REAL250004686070	0	36	-1.0	-46.58	322.89	2.11	-44.47
CCC1=NC=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)N1	REAL250004686070	1	36	-1.0	-46.57	322.95	2.12	-44.45
CSCC[C@H](NC(=O)CC1=CON=C1C)C1=N[N-]N=N1	REAL250004686071	0	35	-1.0	-49.99	318.30	2.73	-47.26
CSCC[C@H](NC(=O)CC1=CON=C1C)C1=NN=N[N-]1	REAL250004686071	1	35	-1.0	-50.01	318.35	2.74	-47.27
COC1(CC(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004686072	0	37	-1.0	-47.52	322.28	2.06	-45.46
COC1(CC(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004686072	1	37	-1.0	-47.51	322.34	2.07	-45.44
CSCC[C@H](NC(=O)C1=CC(C)=NS1)C1=N[N-]N=N1	REAL250004686073	0	32	-1.0	-43.20	306.46	2.31	-40.89
CSCC[C@H](NC(=O)C1=CC(C)=NS1)C1=NN=N[N-]1	REAL250004686073	1	32	-1.0	-43.18	306.52	2.32	-40.86
C#CC(C)(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686074	0	34	-1.0	-47.34	306.41	3.45	-43.89
C#CC(C)(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686074	1	34	-1.0	-47.36	306.46	3.46	-43.90
C=C(CCC)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686075	0	36	-1.0	-45.96	315.22	3.82	-42.14
C=C(CCC)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686075	1	36	-1.0	-45.96	315.28	3.83	-42.13
C#CC1(O)CC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C1	REAL250004686076	0	36	-1.0	-48.40	326.59	0.76	-47.64
C#CC1(O)CC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C1	REAL250004686076	1	36	-1.0	-48.42	326.65	0.77	-47.65
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1CF)C1=N[N-]N=N1	REAL250004686078	0	33	-1.0	-48.11	300.63	3.35	-44.76
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1CF)C1=NN=N[N-]1	REAL250004686078	1	33	-1.0	-48.11	300.69	3.37	-44.74
CSCC[C@H](NC(=O)C(C)(C)CF)C1=N[N-]N=N1	REAL250004686079	0	35	-1.0	-42.63	305.58	3.09	-39.54
CSCC[C@H](NC(=O)C(C)(C)CF)C1=NN=N[N-]1	REAL250004686079	1	35	-1.0	-42.64	305.64	3.10	-39.54
CSCC[C@H](NC(=O)C1CC=CCO1)C1=N[N-]N=N1	REAL250004686081	0	35	-1.0	-48.29	308.23	3.00	-45.29
CSCC[C@H](NC(=O)C1CC=CCO1)C1=NN=N[N-]1	REAL250004686081	1	35	-1.0	-48.30	308.29	3.02	-45.28
CSCC[C@H](NC(=O)CC1CC(F)C1)C1=N[N-]N=N1	REAL250004686082	0	36	-1.0	-49.80	316.66	3.91	-45.89
CSCC[C@H](NC(=O)CC1CC(F)C1)C1=NN=N[N-]1	REAL250004686082	1	36	-1.0	-49.82	316.72	3.93	-45.89
CSCC[C@H](NC(=O)CC(O)C1CC1)C1=N[N-]N=N1	REAL250004686083	0	37	-1.0	-48.25	321.54	1.89	-46.36
CSCC[C@H](NC(=O)CC(O)C1CC1)C1=NN=N[N-]1	REAL250004686083	1	37	-1.0	-48.26	321.59	1.90	-46.36
C=C(C)CCCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686084	0	39	-1.0	-45.89	339.60	4.56	-41.33
C=C(C)CCCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686084	1	39	-1.0	-45.86	339.66	4.57	-41.29
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C#N)C1=N[N-]N=N1	REAL250004686085	0	31	-1.0	-43.13	293.66	2.97	-40.16
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C#N)C1=NN=N[N-]1	REAL250004686085	1	31	-1.0	-43.14	293.73	2.98	-40.16
CSCC[C@H](NC(=O)C1(C#N)CC=CC1)C1=N[N-]N=N1	REAL250004686086	0	35	-1.0	-46.55	316.50	3.64	-42.91
CSCC[C@H](NC(=O)C1(C#N)CC=CC1)C1=NN=N[N-]1	REAL250004686086	1	35	-1.0	-46.57	316.56	3.65	-42.92
CSCC[C@H](NC(=O)CCC[N+](=O)[O-])C1=N[N-]N=N1	REAL250004686087	0	34	-1.0	-51.05	312.75	2.95	-48.10
CSCC[C@H](NC(=O)CCC[N+](=O)[O-])C1=NN=N[N-]1	REAL250004686087	1	34	-1.0	-51.10	312.80	2.97	-48.13
CSCC[C@H](NC(=O)C1=CC(C)(C)C1)C1=N[N-]N=N1	REAL250004686088	0	37	-1.0	-46.13	324.95	4.28	-41.85
CSCC[C@H](NC(=O)C1=CC(C)(C)C1)C1=NN=N[N-]1	REAL250004686088	1	37	-1.0	-46.11	325.00	4.30	-41.81
CSCC[C@H](NC(=O)C1(CO)CCC1)C1=N[N-]N=N1	REAL250004686089	0	37	-1.0	-48.05	314.76	0.92	-47.13
CSCC[C@H](NC(=O)C1(CO)CCC1)C1=NN=N[N-]1	REAL250004686089	1	37	-1.0	-48.08	314.82	0.93	-47.15
CSCC[C@H](NC(=O)C(F)(F)C(C)O)C1=NN=N[N-]1	REAL250004686090	0	33	-1.0	-43.12	304.21	-0.07	-43.19
CSCC[C@H](NC(=O)C(F)(F)C(C)O)C1=N[N-]N=N1	REAL250004686090	1	33	-1.0	-43.15	304.16	-0.09	-43.24
CSCC[C@H](NC(=O)[C@@H]1C[C@@H]1C#N)C1=N[N-]N=N1	REAL250004686091	0	31	-1.0	-56.86	289.61	2.85	-54.01
CSCC[C@H](NC(=O)[C@@H]1C[C@@H]1C#N)C1=NN=N[N-]1	REAL250004686091	1	31	-1.0	-56.87	289.67	2.87	-54.00
C=C(C)CCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686092	0	36	-1.0	-44.53	317.81	3.76	-40.77
C=C(C)CCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686092	1	36	-1.0	-44.53	317.86	3.77	-40.76
CCC(C(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C(C)C	REAL250004686093	0	41	-1.0	-44.49	331.27	4.18	-40.31
CCC(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C(C)C	REAL250004686093	1	41	-1.0	-44.45	331.33	4.20	-40.25
CSCC[C@H](NC(=O)CCC1=CON=C1)C1=NN=N[N-]1	REAL250004686094	0	35	-1.0	-45.20	318.59	2.98	-42.22
CSCC[C@H](NC(=O)CCC1=CON=C1)C1=N[N-]N=N1	REAL250004686094	1	35	-1.0	-45.20	318.54	2.96	-42.24
CSCC[C@H](NC(=O)C1=NN(C)C(C)=C1)C1=N[N-]N=N1	REAL250004686095	0	36	-1.0	-50.51	322.49	2.35	-48.16
CSCC[C@H](NC(=O)C1=NN(C)C(C)=C1)C1=NN=N[N-]1	REAL250004686095	1	36	-1.0	-50.51	322.54	2.37	-48.14
CSCC[C@H](NC(=O)C1C2CCOCC21)C1=N[N-]N=N1	REAL250004686096	0	38	-1.0	-45.89	326.00	2.68	-43.21
CSCC[C@H](NC(=O)C1C2CCOCC21)C1=NN=N[N-]1	REAL250004686096	1	38	-1.0	-45.89	326.06	2.70	-43.19
CSCC[C@H](NC(=O)C#CC1CCCO1)C1=N[N-]N=N1	REAL250004686097	0	36	-1.0	-48.38	326.27	2.72	-45.66
CSCC[C@H](NC(=O)C#CC1CCCO1)C1=NN=N[N-]1	REAL250004686097	1	36	-1.0	-48.44	326.32	2.73	-45.71
CSCC[C@H](NC(=O)C1=CC(C)=C(C)N1)C1=N[N-]N=N1	REAL250004686098	0	37	-1.0	-47.77	326.09	3.05	-44.72
CSCC[C@H](NC(=O)C1=CC(C)=C(C)N1)C1=NN=N[N-]1	REAL250004686098	1	37	-1.0	-47.78	326.14	3.06	-44.72
CSCC[C@H](NC(=O)C(C)=C1CC1)C1=N[N-]N=N1	REAL250004686099	0	34	-1.0	-46.85	304.92	4.02	-42.83
CSCC[C@H](NC(=O)C(C)=C1CC1)C1=NN=N[N-]1	REAL250004686099	1	34	-1.0	-46.84	304.98	4.04	-42.80
CSCC[C@H](NC(=O)C1(O)COC1)C1=N[N-]N=N1	REAL250004686100	0	32	-1.0	-42.42	287.74	-2.23	-44.65
CSCC[C@H](NC(=O)C1(O)COC1)C1=NN=N[N-]1	REAL250004686100	1	32	-1.0	-42.44	287.80	-2.21	-44.65
CCC1=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)OC=N1	REAL250004686101	0	35	-1.0	-45.23	316.01	0.14	-45.09
CCC1=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)OC=N1	REAL250004686101	1	35	-1.0	-45.27	316.06	0.16	-45.11
CSCC[C@H](NC(=O)C1=CCCS1)C1=N[N-]N=N1	REAL250004686102	0	32	-1.0	-46.92	299.25	3.32	-43.60
CSCC[C@H](NC(=O)C1=CCCS1)C1=NN=N[N-]1	REAL250004686102	1	32	-1.0	-46.93	299.31	3.34	-43.59
CSCC[C@H](NC(=O)C=C(C)C(C)C)C1=N[N-]N=N1	REAL250004686103	0	39	-1.0	-44.71	330.12	4.34	-40.37
CSCC[C@H](NC(=O)C=C(C)C(C)C)C1=NN=N[N-]1	REAL250004686103	1	39	-1.0	-44.70	330.17	4.36	-40.34
CSCC[C@H](NC(=O)C1=C(C)SC=N1)C1=NN=N[N-]1	REAL250004686104	0	32	-1.0	-46.84	301.88	1.90	-44.94
CSCC[C@H](NC(=O)C1=C(C)SC=N1)C1=N[N-]N=N1	REAL250004686104	1	32	-1.0	-46.84	301.83	1.89	-44.95
CSCC[C@H](NC(=O)C1(C)CC(C)(C)C1)C1=N[N-]N=N1	REAL250004686105	0	42	-1.0	-47.29	342.29	4.54	-42.75
CSCC[C@H](NC(=O)C1(C)CC(C)(C)C1)C1=NN=N[N-]1	REAL250004686105	1	42	-1.0	-47.33	342.34	4.56	-42.77
CSCC[C@H](NC(=O)C1CC(F)C1)C1=N[N-]N=N1	REAL250004686106	0	33	-1.0	-42.85	295.45	3.15	-39.70
CSCC[C@H](NC(=O)C1CC(F)C1)C1=NN=N[N-]1	REAL250004686106	1	33	-1.0	-42.88	295.51	3.17	-39.71
CCC(F)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686107	0	32	-1.0	-42.96	289.92	2.58	-40.38
CCC(F)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686107	1	32	-1.0	-42.96	289.97	2.59	-40.37
CSCC[C@H](NC(=O)C1=C(C#N)C=NN1)C1=N[N-]N=N1	REAL250004686108	0	31	-1.0	-47.49	299.19	0.80	-46.69
CSCC[C@H](NC(=O)C1=C(C#N)C=NN1)C1=NN=N[N-]1	REAL250004686108	1	31	-1.0	-47.50	299.25	0.81	-46.69
CSCC[C@H](NC(=O)C1=NNC=C1C#N)C1=NN=N[N-]1	REAL250004686108	1	31	-1.0	-55.16	300.70	1.03	-54.13
CSCC[C@H](NC(=O)C1=NNC=C1C#N)C1=N[N-]N=N1	REAL250004686108	1	31	-1.0	-55.13	300.64	1.02	-54.11
CSCC[C@H](NC(=O)C=CC1=COC=N1)C1=N[N-]N=N1	REAL250004686109	0	33	-1.0	-48.79	309.98	0.11	-48.68
CSCC[C@H](NC(=O)C=CC1=COC=N1)C1=NN=N[N-]1	REAL250004686109	1	33	-1.0	-48.82	310.04	0.12	-48.70
CSCC[C@H](NC(=O)CCC1=NNC=C1)C1=N[N-]N=N1	REAL250004686110	0	36	-1.0	-49.05	323.41	1.94	-47.11
CSCC[C@H](NC(=O)CCC1=NNC=C1)C1=NN=N[N-]1	REAL250004686110	1	36	-1.0	-49.03	323.47	1.95	-47.08
CSCC[C@H](NC(=O)C1(C)CC(C)C1)C1=N[N-]N=N1	REAL250004686111	0	39	-1.0	-46.29	323.15	3.99	-42.30
CSCC[C@H](NC(=O)C1(C)CC(C)C1)C1=NN=N[N-]1	REAL250004686111	1	39	-1.0	-46.29	323.21	4.01	-42.28
CCC1=CNC=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686112	0	37	-1.0	-52.33	325.27	3.39	-48.94
CCC1=CNC=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686112	1	37	-1.0	-52.31	325.32	3.41	-48.90
C#CC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCCC1	REAL250004686113	0	38	-1.0	-45.18	330.85	4.60	-40.58
C#CC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCCC1	REAL250004686113	1	38	-1.0	-45.18	330.91	4.62	-40.56
CSCC[C@H](NC(=O)C1(C)CC(C#N)C1)C1=N[N-]N=N1	REAL250004686114	0	37	-1.0	-53.61	326.42	3.92	-49.69
CSCC[C@H](NC(=O)C1(C)CC(C#N)C1)C1=NN=N[N-]1	REAL250004686114	1	37	-1.0	-53.66	326.48	3.94	-49.72
CSCC[C@H](NC(=O)C1(CO)CC1)C1=N[N-]N=N1	REAL250004686115	0	34	-1.0	-51.20	305.51	-0.28	-51.48
CSCC[C@H](NC(=O)C1(CO)CC1)C1=NN=N[N-]1	REAL250004686115	1	34	-1.0	-51.19	305.57	-0.27	-51.46
CSCC[C@H](NC(=O)C=CC(=O)N(C)C)C1=N[N-]N=N1	REAL250004686116	0	37	-1.0	-45.83	330.99	1.84	-43.99
CSCC[C@H](NC(=O)C=CC(=O)N(C)C)C1=NN=N[N-]1	REAL250004686116	1	37	-1.0	-45.80	331.05	1.85	-43.95
CSCC[C@H](NC(=O)CC1=CNN=C1)C1=N[N-]N=N1	REAL250004686117	0	33	-1.0	-47.72	302.01	1.24	-46.48
CSCC[C@H](NC(=O)CC1=CNN=C1)C1=NN=N[N-]1	REAL250004686117	1	33	-1.0	-47.71	302.06	1.26	-46.45
CSCC[C@H](NC(=O)COC1=NOC=C1)C1=NN=N[N-]1	REAL250004686118	0	33	-1.0	-49.82	309.02	0.79	-49.03
CSCC[C@H](NC(=O)COC1=NOC=C1)C1=N[N-]N=N1	REAL250004686118	1	33	-1.0	-49.82	308.96	0.77	-49.05
CSCC[C@H](NC(=O)CC1(CO)CCC1)C1=N[N-]N=N1	REAL250004686119	0	40	-1.0	-44.59	335.19	0.98	-43.61
CSCC[C@H](NC(=O)CC1(CO)CCC1)C1=NN=N[N-]1	REAL250004686119	1	40	-1.0	-44.60	335.25	0.99	-43.61
CSCC[C@H](NC(=O)C1=NC=CN1)C1=N[N-]N=N1	REAL250004686120	0	30	-1.0	-46.44	280.59	0.81	-45.63
CSCC[C@H](NC(=O)C1=NC=CN1)C1=NN=N[N-]1	REAL250004686120	1	30	-1.0	-46.47	280.65	0.83	-45.64
C=C(C(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C(C)C	REAL250004686121	0	36	-1.0	-45.44	303.99	4.22	-41.22
C=C(C(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C(C)C	REAL250004686121	1	36	-1.0	-45.45	304.05	4.24	-41.21
CSCC[C@H](NC(=O)CC1=CC=NN1C)C1=N[N-]N=N1	REAL250004686122	0	36	-1.0	-50.21	322.42	2.28	-47.93
CSCC[C@H](NC(=O)CC1=CC=NN1C)C1=NN=N[N-]1	REAL250004686122	1	36	-1.0	-50.22	322.48	2.29	-47.93
CSCC[C@H](NC(=O)C1=C(C)OCC1)C1=N[N-]N=N1	REAL250004686123	0	35	-1.0	-45.28	305.74	2.44	-42.84
CSCC[C@H](NC(=O)C1=C(C)OCC1)C1=NN=N[N-]1	REAL250004686123	1	35	-1.0	-45.26	305.80	2.46	-42.80
CCN1C=CC=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686124	0	37	-1.0	-47.60	323.81	4.41	-43.19
CCN1C=CC=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686124	1	37	-1.0	-47.60	323.86	4.42	-43.18
CSCC[C@H](NC(=O)C(F)=CC1CC1)C1=N[N-]N=N1	REAL250004686125	0	34	-1.0	-42.12	312.23	4.02	-38.10
CSCC[C@H](NC(=O)C(F)=CC1CC1)C1=NN=N[N-]1	REAL250004686125	1	34	-1.0	-42.12	312.29	4.03	-38.09
CSCC[C@H](NC(=O)C1=C(C)N=CN1C)C1=N[N-]N=N1	REAL250004686126	0	36	-1.0	-49.71	324.37	3.71	-46.00
CSCC[C@H](NC(=O)C1=C(C)N=CN1C)C1=NN=N[N-]1	REAL250004686126	1	36	-1.0	-49.70	324.43	3.72	-45.98
COC1=NNC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=C1	REAL250004686127	0	34	-1.0	-43.33	312.91	-1.65	-44.98
COC1=NNC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=C1	REAL250004686127	1	34	-1.0	-43.34	312.97	-1.63	-44.97
CSCC[C@H](NC(=O)C1NC(=O)CC1C)C1=N[N-]N=N1	REAL250004686128	0	37	-1.0	-50.68	325.06	0.28	-50.40
CSCC[C@H](NC(=O)C1NC(=O)CC1C)C1=NN=N[N-]1	REAL250004686128	1	37	-1.0	-50.73	325.12	0.30	-50.43
CSCC[C@H](NC(=O)C1CC1F)C1=N[N-]N=N1	REAL250004686129	0	30	-1.0	-42.33	279.45	2.64	-39.69
CSCC[C@H](NC(=O)C1CC1F)C1=NN=N[N-]1	REAL250004686129	1	30	-1.0	-42.31	279.51	2.66	-39.65
CSCC[C@H](NC(=O)CN1N=CN=N1)C1=NN=N[N-]1	REAL250004686130	0	31	-1.0	-50.54	292.53	0.96	-49.58
CSCC[C@H](NC(=O)CN1N=CN=N1)C1=N[N-]N=N1	REAL250004686130	1	31	-1.0	-50.54	292.47	0.94	-49.60
CSCC[C@H](NC(=O)CCC=C(C)C)C1=N[N-]N=N1	REAL250004686131	0	39	-1.0	-44.91	335.85	4.55	-40.36
CSCC[C@H](NC(=O)CCC=C(C)C)C1=NN=N[N-]1	REAL250004686131	1	39	-1.0	-44.91	335.91	4.56	-40.35
CSCC[C@H](NC(=O)C1(C)CCC(=O)C1)C1=N[N-]N=N1	REAL250004686132	0	38	-1.0	-46.87	326.41	3.29	-43.58
CSCC[C@H](NC(=O)C1(C)CCC(=O)C1)C1=NN=N[N-]1	REAL250004686132	1	38	-1.0	-46.88	326.47	3.30	-43.58
CSCC[C@H](NC(=O)C(C)(C)CC(C)=O)C1=N[N-]N=N1	REAL250004686133	0	40	-1.0	-44.10	335.88	3.60	-40.50
CSCC[C@H](NC(=O)C(C)(C)CC(C)=O)C1=NN=N[N-]1	REAL250004686133	1	40	-1.0	-44.08	335.94	3.61	-40.47
CCCC(CC)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686134	0	44	-1.0	-45.38	354.19	5.09	-40.29
CCCC(CC)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686134	1	44	-1.0	-45.35	354.25	5.10	-40.25
CSCC[C@H](NC(=O)C=CC1CC1)C1=N[N-]N=N1	REAL250004686135	0	34	-1.0	-45.50	307.70	3.97	-41.53
CSCC[C@H](NC(=O)C=CC1CC1)C1=NN=N[N-]1	REAL250004686135	1	34	-1.0	-45.51	307.75	3.99	-41.52
CSCC[C@H](NC(=O)C1=NC=CN1C)C1=NN=N[N-]1	REAL250004686136	0	33	-1.0	-46.76	298.92	2.56	-44.20
CSCC[C@H](NC(=O)C1=NC=CN1C)C1=N[N-]N=N1	REAL250004686136	1	33	-1.0	-46.74	298.86	2.55	-44.19
CSCC[C@H](NC(=O)C(=O)NC(C)C)C1=N[N-]N=N1	REAL250004686137	0	36	-1.0	-41.92	321.54	0.26	-41.66
CSCC[C@H](NC(=O)C(=O)NC(C)C)C1=NN=N[N-]1	REAL250004686137	1	36	-1.0	-41.94	321.60	0.28	-41.66
CSCC[C@H](NC(=O)C1=NN(C)C(F)=C1)C1=NN=N[N-]1	REAL250004686138	0	33	-1.0	-45.10	309.68	1.83	-43.27
CSCC[C@H](NC(=O)C1=NN(C)C(F)=C1)C1=N[N-]N=N1	REAL250004686138	1	33	-1.0	-45.12	309.62	1.82	-43.30
CSCC[C@H](NC(=O)C(F)CC1CC1)C1=N[N-]N=N1	REAL250004686139	0	36	-1.0	-42.79	321.50	4.13	-38.66
CSCC[C@H](NC(=O)C(F)CC1CC1)C1=NN=N[N-]1	REAL250004686139	1	36	-1.0	-42.80	321.56	4.14	-38.66
CSCC[C@H](NC(=O)C1C=CCC1)C1=N[N-]N=N1	REAL250004686140	0	34	-1.0	-45.19	297.78	3.56	-41.63
CSCC[C@H](NC(=O)C1C=CCC1)C1=NN=N[N-]1	REAL250004686140	1	34	-1.0	-45.19	297.84	3.58	-41.61
CCC(CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C1CC1	REAL250004686141	0	42	-1.0	-45.30	350.62	5.25	-40.05
CCC(CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C1CC1	REAL250004686141	1	42	-1.0	-45.27	350.67	5.27	-40.00
CSCC[C@H](NC(=O)C(C)=CC1CC1)C1=N[N-]N=N1	REAL250004686142	0	37	-1.0	-46.19	321.38	4.61	-41.58
CSCC[C@H](NC(=O)C(C)=CC1CC1)C1=NN=N[N-]1	REAL250004686142	1	37	-1.0	-46.21	321.44	4.62	-41.59
CSCC[C@H](NC(=O)CCOC1CC1)C1=N[N-]N=N1	REAL250004686143	0	37	-1.0	-44.11	328.04	2.59	-41.52
CSCC[C@H](NC(=O)CCOC1CC1)C1=NN=N[N-]1	REAL250004686143	1	37	-1.0	-44.11	328.10	2.61	-41.50
CSCC[C@H](NC(=O)[C@H]1C[C@](O)(C#N)C1)C1=N[N-]N=N1	REAL250004686144	0	35	-1.0	-45.23	320.19	-0.06	-45.29
CSCC[C@H](NC(=O)[C@H]1C[C@](O)(C#N)C1)C1=NN=N[N-]1	REAL250004686144	1	35	-1.0	-45.25	320.24	-0.04	-45.29
C=CCC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CC1	REAL250004686145	0	37	-1.0	-47.19	327.83	4.25	-42.94
C=CCC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CC1	REAL250004686145	1	37	-1.0	-47.19	327.89	4.26	-42.93
CCCC(O)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686146	0	36	-1.0	-45.34	314.93	1.24	-44.10
CCCC(O)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686146	1	36	-1.0	-45.37	314.99	1.25	-44.12
CSCC[C@H](NC(=O)C1(C)CC(F)C1)C1=N[N-]N=N1	REAL250004686147	0	36	-1.0	-49.36	312.71	3.67	-45.69
CSCC[C@H](NC(=O)C1(C)CC(F)C1)C1=NN=N[N-]1	REAL250004686147	1	36	-1.0	-49.39	312.77	3.68	-45.71
CSCC[C@H](NC(=O)C1(C)CCC(C)C1)C1=N[N-]N=N1	REAL250004686148	0	42	-1.0	-47.54	343.43	4.94	-42.60
CSCC[C@H](NC(=O)C1(C)CCC(C)C1)C1=NN=N[N-]1	REAL250004686148	1	42	-1.0	-47.54	343.49	4.95	-42.59
CCSC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686149	0	36	-1.0	-46.65	325.12	3.66	-42.99
CCSC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686149	1	36	-1.0	-46.63	325.18	3.68	-42.95
CCC1(C)CC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C1	REAL250004686150	0	42	-1.0	-46.24	346.35	4.78	-41.46
CCC1(C)CC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C1	REAL250004686150	1	42	-1.0	-46.28	346.41	4.80	-41.48
CSCC[C@H](NC(=O)CC(C)C(F)F)C1=N[N-]N=N1	REAL250004686151	0	35	-1.0	-44.26	311.63	3.37	-40.89
CSCC[C@H](NC(=O)CC(C)C(F)F)C1=NN=N[N-]1	REAL250004686151	1	35	-1.0	-44.30	311.69	3.39	-40.91
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C)C1=N[N-]N=N1	REAL250004686152	0	33	-1.0	-45.96	294.04	3.22	-42.74
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C)C1=NN=N[N-]1	REAL250004686152	1	33	-1.0	-45.95	294.10	3.23	-42.72
CSCC[C@H](NC(=O)C1=C(C)SN=C1)C1=N[N-]N=N1	REAL250004686153	0	32	-1.0	-42.89	300.79	2.53	-40.36
CSCC[C@H](NC(=O)C1=C(C)SN=C1)C1=NN=N[N-]1	REAL250004686153	1	32	-1.0	-42.86	300.84	2.54	-40.32
CCN1C=NC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=N1	REAL250004686154	0	35	-1.0	-53.62	319.49	3.40	-50.22
CCN1C=NC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=N1	REAL250004686154	1	35	-1.0	-53.61	319.43	3.38	-50.23
CSCC[C@H](NC(=O)C(F)CC(C)C)C1=N[N-]N=N1	REAL250004686155	0	38	-1.0	-42.74	328.62	3.87	-38.87
CSCC[C@H](NC(=O)C(F)CC(C)C)C1=NN=N[N-]1	REAL250004686155	1	38	-1.0	-42.72	328.68	3.88	-38.84
C=C(Cl)CCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686156	0	33	-1.0	-45.21	313.48	3.64	-41.57
C=C(Cl)CCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686156	1	33	-1.0	-45.23	313.54	3.65	-41.58
CSCC[C@H](NC(=O)C(C)CC1CCC1)C1=N[N-]N=N1	REAL250004686157	0	42	-1.0	-45.50	347.79	5.14	-40.36
CSCC[C@H](NC(=O)C(C)CC1CCC1)C1=NN=N[N-]1	REAL250004686157	1	42	-1.0	-45.54	347.85	5.15	-40.39
CSCC[C@H](NC(=O)CCCC1CCC1)C1=N[N-]N=N1	REAL250004686158	0	42	-1.0	-45.55	353.37	5.41	-40.14
CSCC[C@H](NC(=O)CCCC1CCC1)C1=NN=N[N-]1	REAL250004686158	1	42	-1.0	-45.51	353.43	5.42	-40.09
C=CN1N=CC=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686159	0	34	-1.0	-46.27	310.39	2.86	-43.41
C=CN1N=CC=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686159	1	34	-1.0	-46.29	310.45	2.88	-43.41
CSCC[C@H](NC(=O)C1=NN(C)C(C)=N1)C1=N[N-]N=N1	REAL250004686160	0	35	-1.0	-53.64	317.52	2.32	-51.32
CSCC[C@H](NC(=O)C1=NN(C)C(C)=N1)C1=NN=N[N-]1	REAL250004686160	1	35	-1.0	-53.64	317.58	2.33	-51.31
CCC1=CC=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)N1	REAL250004686161	0	37	-1.0	-46.94	328.04	3.18	-43.76
CCC1=CC=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)N1	REAL250004686161	1	37	-1.0	-46.93	328.10	3.20	-43.73
CSCC[C@H](NC(=O)C1(O)CC1)C1=N[N-]N=N1	REAL250004686162	0	31	-1.0	-42.65	280.98	-0.52	-43.17
CSCC[C@H](NC(=O)C1(O)CC1)C1=NN=N[N-]1	REAL250004686162	1	31	-1.0	-42.64	281.04	-0.51	-43.15
CSCC[C@H](NC(=O)C1=CC(=O)NN1C)C1=N[N-]N=N1	REAL250004686163	0	34	-1.0	-43.84	308.47	-0.10	-43.94
CSCC[C@H](NC(=O)C1=CC(=O)NN1C)C1=NN=N[N-]1	REAL250004686163	1	34	-1.0	-43.86	308.53	-0.09	-43.95
CCC1(C)C=C(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)C1	REAL250004686164	0	40	-1.0	-46.22	341.89	4.82	-41.40
CCC1(C)C=C(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)C1	REAL250004686164	1	40	-1.0	-46.25	341.95	4.83	-41.42
CSCC[C@H](NC(=O)C[C@@H]1CCC[C@H]1O)C1=N[N-]N=N1	REAL250004686165	0	40	-1.0	-49.32	337.16	1.03	-48.29
CSCC[C@H](NC(=O)C[C@@H]1CCC[C@H]1O)C1=NN=N[N-]1	REAL250004686165	1	40	-1.0	-49.35	337.22	1.05	-48.30
CSCC[C@H](NC(=O)CC1CCC(=O)C1)C1=N[N-]N=N1	REAL250004686166	0	38	-1.0	-47.79	328.84	3.51	-44.28
CSCC[C@H](NC(=O)CC1CCC(=O)C1)C1=NN=N[N-]1	REAL250004686166	1	38	-1.0	-47.82	328.90	3.53	-44.29
CSCC[C@H](NC(=O)C1(O)CC(C)(C)C1)C1=N[N-]N=N1	REAL250004686167	0	40	-1.0	-43.45	334.75	1.38	-42.07
CSCC[C@H](NC(=O)C1(O)CC(C)(C)C1)C1=NN=N[N-]1	REAL250004686167	1	40	-1.0	-43.46	334.81	1.40	-42.06
CCC(F)(F)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686168	0	35	-1.0	-51.21	313.95	3.45	-47.76
CCC(F)(F)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686168	1	35	-1.0	-51.23	314.01	3.47	-47.76
CSCC[C@H](NC(=O)C1CCC2(C1)N=N2)C1=N[N-]N=N1	REAL250004686169	0	36	-1.0	-45.24	319.05	-1.62	-46.86
CSCC[C@H](NC(=O)C1CCC2(C1)N=N2)C1=NN=N[N-]1	REAL250004686169	1	36	-1.0	-45.31	319.11	-1.60	-46.91
C=CCC(C)(C)CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686170	0	42	-1.0	-44.45	344.50	4.77	-39.68
C=CCC(C)(C)CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686170	1	42	-1.0	-44.47	344.55	4.78	-39.69
CCC(CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1)OC	REAL250004686171	0	39	-1.0	-47.63	330.90	2.91	-44.72
CCC(CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)OC	REAL250004686171	1	39	-1.0	-47.63	330.96	2.92	-44.71
CSCC[C@H](NC(=O)C1CC(=O)C1(C)C)C1=N[N-]N=N1	REAL250004686172	0	38	-1.0	-51.04	329.37	3.12	-47.92
CSCC[C@H](NC(=O)C1CC(=O)C1(C)C)C1=NN=N[N-]1	REAL250004686172	1	38	-1.0	-51.03	329.43	3.13	-47.90
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C(C)C)C1=N[N-]N=N1	REAL250004686173	0	39	-1.0	-45.81	334.51	4.54	-41.27
CSCC[C@H](NC(=O)[C@@H]1C[C@H]1C(C)C)C1=NN=N[N-]1	REAL250004686173	1	39	-1.0	-45.79	334.57	4.55	-41.24
CSCC[C@H](NC(=O)C12CC(C)(C1)OC2)C1=N[N-]N=N1	REAL250004686174	0	38	-1.0	-43.76	328.36	2.17	-41.59
CSCC[C@H](NC(=O)C12CC(C)(C1)OC2)C1=NN=N[N-]1	REAL250004686174	1	38	-1.0	-43.76	328.41	2.19	-41.57
CSCC[C@H](NC(=O)C12CC(C1)CO2)C1=N[N-]N=N1	REAL250004686175	0	35	-1.0	-46.97	305.74	1.75	-45.22
CSCC[C@H](NC(=O)C12CC(C1)CO2)C1=NN=N[N-]1	REAL250004686175	1	35	-1.0	-46.95	305.80	1.77	-45.18
CSCC[C@H](NC(=O)[C@@H]1CC=CCC1)C1=N[N-]N=N1	REAL250004686176	0	37	-1.0	-45.32	315.85	4.22	-41.10
CSCC[C@H](NC(=O)[C@@H]1CC=CCC1)C1=NN=N[N-]1	REAL250004686176	1	37	-1.0	-45.29	315.91	4.24	-41.05
CSCC[C@H](NC(=O)CC1CC(=O)C1)C1=N[N-]N=N1	REAL250004686177	0	35	-1.0	-49.29	312.78	2.93	-46.36
CSCC[C@H](NC(=O)CC1CC(=O)C1)C1=NN=N[N-]1	REAL250004686177	1	35	-1.0	-49.30	312.84	2.94	-46.36
CSCC[C@H](NC(=O)C(=O)N(C)C)C1=N[N-]N=N1	REAL250004686178	0	33	-1.0	-42.18	294.63	0.60	-41.58
CSCC[C@H](NC(=O)C(=O)N(C)C)C1=NN=N[N-]1	REAL250004686178	1	33	-1.0	-42.22	294.69	0.62	-41.60
COC(=O)C(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686179	0	35	-1.0	-51.83	313.49	3.39	-48.44
COC(=O)C(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686179	1	35	-1.0	-51.86	313.55	3.41	-48.45
CSCC[C@H](NC(=O)C1CC(C(C)C)C1)C1=N[N-]N=N1	REAL250004686180	0	42	-1.0	-46.91	350.78	5.02	-41.89
CSCC[C@H](NC(=O)C1CC(C(C)C)C1)C1=NN=N[N-]1	REAL250004686180	1	42	-1.0	-46.95	350.83	5.04	-41.91
CSCC[C@H](NC(=O)C1=NC=CC(C)=N1)C1=N[N-]N=N1	REAL250004686181	0	34	-1.0	-51.92	312.04	2.18	-49.74
CSCC[C@H](NC(=O)C1=NC=CC(C)=N1)C1=NN=N[N-]1	REAL250004686181	1	34	-1.0	-51.95	312.10	2.20	-49.75
CSCC[C@H](NC(=O)C(C)(C)CC#N)C1=N[N-]N=N1	REAL250004686182	0	36	-1.0	-42.68	317.63	3.19	-39.49
CSCC[C@H](NC(=O)C(C)(C)CC#N)C1=NN=N[N-]1	REAL250004686182	1	36	-1.0	-42.67	317.69	3.20	-39.47
CSCC[C@H](NC(=O)CCC1(C)N=N1)C1=N[N-]N=N1	REAL250004686183	0	35	-1.0	-42.90	315.84	-1.59	-44.49
CSCC[C@H](NC(=O)CCC1(C)N=N1)C1=NN=N[N-]1	REAL250004686183	1	35	-1.0	-42.91	315.89	-1.57	-44.48
CSCC[C@H](NC(=O)C1=CN=CC(F)=N1)C1=NN=N[N-]1	REAL250004686184	0	31	-1.0	-42.49	296.02	0.48	-42.01
CSCC[C@H](NC(=O)C1=CN=CC(F)=N1)C1=N[N-]N=N1	REAL250004686184	1	31	-1.0	-42.51	295.97	0.46	-42.05
CSCC[C@H](NC(=O)C12CC(C)(C1)CO2)C1=N[N-]N=N1	REAL250004686185	0	38	-1.0	-43.98	328.15	2.21	-41.77
CSCC[C@H](NC(=O)C12CC(C)(C1)CO2)C1=NN=N[N-]1	REAL250004686185	1	38	-1.0	-44.02	328.21	2.23	-41.79
CSCC[C@H](NC(=O)C1=CC(C)=CC=N1)C1=N[N-]N=N1	REAL250004686186	0	35	-1.0	-47.81	316.24	3.03	-44.78
CSCC[C@H](NC(=O)C1=CC(C)=CC=N1)C1=NN=N[N-]1	REAL250004686186	1	35	-1.0	-47.81	316.30	3.05	-44.76
CSCC[C@H](NC(=O)C1CC(C)(F)C1)C1=N[N-]N=N1	REAL250004686187	0	36	-1.0	-49.31	315.14	3.70	-45.61
CSCC[C@H](NC(=O)C1CC(C)(F)C1)C1=NN=N[N-]1	REAL250004686187	1	36	-1.0	-49.30	315.20	3.72	-45.58
CCSCC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686188	0	33	-1.0	-47.06	306.67	3.10	-43.96
CCSCC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686188	1	33	-1.0	-47.04	306.73	3.11	-43.93
CSCC[C@H](NC(=O)C1CCC(C)O1)C1=N[N-]N=N1	REAL250004686189	0	37	-1.0	-49.14	319.50	3.15	-45.99
CSCC[C@H](NC(=O)C1CCC(C)O1)C1=NN=N[N-]1	REAL250004686189	1	37	-1.0	-49.13	319.55	3.16	-45.97
CSCC[C@H](NC(=O)C12CCC(CO1)C2)C1=N[N-]N=N1	REAL250004686190	0	38	-1.0	-44.57	322.08	2.34	-42.23
CSCC[C@H](NC(=O)C12CCC(CO1)C2)C1=NN=N[N-]1	REAL250004686190	1	38	-1.0	-44.55	322.14	2.36	-42.19
CSCC[C@H](NC(=O)C1CC2(CC2F)C1)C1=N[N-]N=N1	REAL250004686191	0	37	-1.0	-45.62	328.00	4.54	-41.08
CSCC[C@H](NC(=O)C1CC2(CC2F)C1)C1=NN=N[N-]1	REAL250004686191	1	37	-1.0	-45.62	328.06	4.55	-41.07
CSCC[C@H](NC(=O)C1(C#N)CC1(C)C)C1=N[N-]N=N1	REAL250004686192	0	37	-1.0	-45.82	327.15	3.93	-41.89
CSCC[C@H](NC(=O)C1(C#N)CC1(C)C)C1=NN=N[N-]1	REAL250004686192	1	37	-1.0	-45.83	327.21	3.95	-41.88
CSCC[C@H](NC(=O)C[C@@H]1CC=CCC1)C1=N[N-]N=N1	REAL250004686193	0	40	-1.0	-45.57	334.01	4.96	-40.61
CSCC[C@H](NC(=O)C[C@@H]1CC=CCC1)C1=NN=N[N-]1	REAL250004686193	1	40	-1.0	-45.58	334.07	4.97	-40.61
CCC1=CNC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=C1	REAL250004686194	0	37	-1.0	-48.07	328.01	3.32	-44.75
CCC1=CNC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=C1	REAL250004686194	1	37	-1.0	-48.12	328.07	3.34	-44.78
CSCC[C@H](NC(=O)C=CC1CCCO1)C1=N[N-]N=N1	REAL250004686195	0	38	-1.0	-48.34	332.30	2.65	-45.69
CSCC[C@H](NC(=O)C=CC1CCCO1)C1=NN=N[N-]1	REAL250004686195	1	38	-1.0	-48.34	332.35	2.67	-45.67
CSCC[C@H](NC(=O)C1CC=C(C)CC1)C1=N[N-]N=N1	REAL250004686196	0	40	-1.0	-44.54	336.10	4.85	-39.69
CSCC[C@H](NC(=O)C1CC=C(C)CC1)C1=NN=N[N-]1	REAL250004686196	1	40	-1.0	-44.53	336.16	4.86	-39.67
CC[C@H](CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1)C(C)C	REAL250004686197	0	44	-1.0	-45.10	350.51	4.78	-40.32
CC[C@H](CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1)C(C)C	REAL250004686197	1	44	-1.0	-45.13	350.57	4.80	-40.33
CSCC[C@H](NC(=O)CC12CC(C1)C2)C1=N[N-]N=N1	REAL250004686198	0	37	-1.0	-46.88	315.92	4.48	-42.40
CSCC[C@H](NC(=O)CC12CC(C1)C2)C1=NN=N[N-]1	REAL250004686198	1	37	-1.0	-46.87	315.98	4.50	-42.37
CCC=CC=CC(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686199	0	37	-1.0	-45.68	331.98	4.58	-41.10
CCC=CC=CC(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686199	1	37	-1.0	-45.69	332.04	4.60	-41.09
CSCC[C@H](NC(=O)CC1CC=CC1)C1=N[N-]N=N1	REAL250004686200	0	37	-1.0	-45.58	318.19	4.30	-41.28
CSCC[C@H](NC(=O)CC1CC=CC1)C1=NN=N[N-]1	REAL250004686200	1	37	-1.0	-45.56	318.25	4.31	-41.25
CSCC[C@H](NC(=O)C1=CNC(C)=C1)C1=N[N-]N=N1	REAL250004686201	0	34	-1.0	-51.90	306.69	2.51	-49.39
CSCC[C@H](NC(=O)C1=CNC(C)=C1)C1=NN=N[N-]1	REAL250004686201	1	34	-1.0	-51.95	306.75	2.53	-49.42
CSCC[C@H](NC(=O)CCCCCF)C1=N[N-]N=N1	REAL250004686202	0	38	-1.0	-47.21	333.23	4.25	-42.96
CSCC[C@H](NC(=O)CCCCCF)C1=NN=N[N-]1	REAL250004686202	1	38	-1.0	-47.20	333.29	4.26	-42.94
CSCC[C@H](NC(=O)C1CC(=O)CO1)C1=N[N-]N=N1	REAL250004686203	0	33	-1.0	-48.00	301.26	1.40	-46.60
CSCC[C@H](NC(=O)C1CC(=O)CO1)C1=NN=N[N-]1	REAL250004686203	1	33	-1.0	-48.04	301.31	1.41	-46.63
CSCC[C@H](NC(=O)CN1N=NN=C1C)C1=N[N-]N=N1	REAL250004686204	0	34	-1.0	-50.27	313.02	1.18	-49.09
CSCC[C@H](NC(=O)CN1N=NN=C1C)C1=NN=N[N-]1	REAL250004686204	1	34	-1.0	-50.30	313.07	1.19	-49.11
CSCC[C@H](NC(=O)CC1=CN=NN1C)C1=N[N-]N=N1	REAL250004686205	0	35	-1.0	-53.16	317.27	1.10	-52.06
CSCC[C@H](NC(=O)CC1=CN=NN1C)C1=NN=N[N-]1	REAL250004686205	1	35	-1.0	-53.19	317.33	1.12	-52.07
CSCC[C@H](NC(=O)[C@]12C[C@H]1[C@H](F)C2)C1=N[N-]N=N1	REAL250004686206	0	34	-1.0	-47.76	307.71	3.84	-43.92
CSCC[C@H](NC(=O)[C@]12C[C@H]1[C@H](F)C2)C1=NN=N[N-]1	REAL250004686206	1	34	-1.0	-47.75	307.77	3.86	-43.89
CSCC[C@H](NC(=O)C1=NC=C(F)C=N1)C1=NN=N[N-]1	REAL250004686207	0	31	-1.0	-46.51	296.84	1.65	-44.86
CSCC[C@H](NC(=O)C1=NC=C(F)C=N1)C1=N[N-]N=N1	REAL250004686207	1	31	-1.0	-46.53	296.79	1.63	-44.90
CSCC[C@H](NC(=O)CN1N=NC(C)=N1)C1=N[N-]N=N1	REAL250004686208	0	34	-1.0	-52.34	314.46	0.81	-51.53
CSCC[C@H](NC(=O)CN1N=NC(C)=N1)C1=NN=N[N-]1	REAL250004686208	1	34	-1.0	-52.36	314.52	0.82	-51.54
CSCC[C@H](NC(=O)CC1CC2CC2C1)C1=N[N-]N=N1	REAL250004686209	0	40	-1.0	-46.22	334.02	5.10	-41.12
CSCC[C@H](NC(=O)CC1CC2CC2C1)C1=NN=N[N-]1	REAL250004686209	1	40	-1.0	-46.17	334.08	5.11	-41.06
CSCC[C@H](NC(=O)C1=CCCOC1)C1=N[N-]N=N1	REAL250004686210	0	35	-1.0	-45.32	304.89	1.94	-43.38
CSCC[C@H](NC(=O)C1=CCCOC1)C1=NN=N[N-]1	REAL250004686210	1	35	-1.0	-45.30	304.95	1.95	-43.35
CCC1=NON=C1C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686211	0	34	-1.0	-39.22	312.40	2.08	-37.14
CCC1=NON=C1C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686211	1	34	-1.0	-39.23	312.46	2.10	-37.13
C=CC1(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)CCC1	REAL250004686212	0	37	-1.0	-46.48	312.47	4.45	-42.03
C=CC1(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)CCC1	REAL250004686212	1	37	-1.0	-46.45	312.53	4.46	-41.99
CSCC[C@H](NC(=O)C12CCC(C1)OC2)C1=N[N-]N=N1	REAL250004686213	0	38	-1.0	-44.23	322.21	2.15	-42.08
CSCC[C@H](NC(=O)C12CCC(C1)OC2)C1=NN=N[N-]1	REAL250004686213	1	38	-1.0	-44.25	322.27	2.17	-42.08
CCC1=NOC(C(=O)N[C@@H](CCSC)C2=N[N-]N=N2)=C1	REAL250004686214	0	35	-1.0	-42.07	319.66	2.84	-39.23
CCC1=NOC(C(=O)N[C@@H](CCSC)C2=NN=N[N-]2)=C1	REAL250004686214	1	35	-1.0	-42.05	319.72	2.86	-39.19
CSCC[C@H](NC(=O)[C@@]12C[C@@H]1[C@H](C)C2)C1=N[N-]N=N1	REAL250004686215	0	37	-1.0	-46.48	320.77	4.36	-42.12
CSCC[C@H](NC(=O)[C@@]12C[C@@H]1[C@H](C)C2)C1=NN=N[N-]1	REAL250004686215	1	37	-1.0	-46.50	320.83	4.38	-42.12
CSCC[C@H](NC(=O)C1COC(=O)O1)C1=N[N-]N=N1	REAL250004686216	0	31	-1.0	-53.32	290.76	2.15	-51.17
CSCC[C@H](NC(=O)C1COC(=O)O1)C1=NN=N[N-]1	REAL250004686216	1	31	-1.0	-53.35	290.82	2.16	-51.19
CSCC[C@H](NC(=O)C(C)C1CCOC1)C1=N[N-]N=N1	REAL250004686217	0	40	-1.0	-44.80	333.66	2.47	-42.33
CSCC[C@H](NC(=O)C(C)C1CCOC1)C1=NN=N[N-]1	REAL250004686217	1	40	-1.0	-44.81	333.72	2.48	-42.33
CO[C@H](C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686218	0	33	-1.0	-47.88	294.66	1.84	-46.04
CO[C@H](C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686218	1	33	-1.0	-47.90	294.71	1.85	-46.05
CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@@H]21)C1=N[N-]N=N1	REAL250004686219	0	37	-1.0	-45.72	311.43	4.19	-41.53
CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@@H]21)C1=NN=N[N-]1	REAL250004686219	1	37	-1.0	-45.73	311.48	4.21	-41.52
CSCC[C@H](NC(=O)CC1OCCC1C)C1=N[N-]N=N1	REAL250004686220	0	40	-1.0	-48.49	332.60	3.16	-45.33
CSCC[C@H](NC(=O)CC1OCCC1C)C1=NN=N[N-]1	REAL250004686220	1	40	-1.0	-48.50	332.66	3.18	-45.32
CSCC[C@H](NC(=O)C1=CC=C(C)N1)C1=N[N-]N=N1	REAL250004686221	0	34	-1.0	-47.32	306.56	2.44	-44.88
CSCC[C@H](NC(=O)C1=CC=C(C)N1)C1=NN=N[N-]1	REAL250004686221	1	34	-1.0	-47.32	306.62	2.46	-44.86
CO[C@@H]1C[C@@]2(C(=O)N[C@@H](CCSC)C3=N[N-]N=N3)C[C@@H]12	REAL250004686222	0	38	-1.0	-48.77	334.51	2.74	-46.03
CO[C@@H]1C[C@@]2(C(=O)N[C@@H](CCSC)C3=NN=N[N-]3)C[C@@H]12	REAL250004686222	1	38	-1.0	-48.78	334.56	2.75	-46.03
CSCC[C@H](NC(=O)CC1(C)CCCO1)C1=N[N-]N=N1	REAL250004686223	0	40	-1.0	-48.07	333.30	3.53	-44.54
CSCC[C@H](NC(=O)CC1(C)CCCO1)C1=NN=N[N-]1	REAL250004686223	1	40	-1.0	-48.06	333.36	3.54	-44.52
CSCC[C@H](NC(=O)CC1CC2(CC2)C1)C1=N[N-]N=N1	REAL250004686224	0	40	-1.0	-46.45	342.43	5.22	-41.23
CSCC[C@H](NC(=O)CC1CC2(CC2)C1)C1=NN=N[N-]1	REAL250004686224	1	40	-1.0	-46.45	342.49	5.24	-41.21
CCC(C)CC(C)C(=O)N[C@@H](CCSC)C1=N[N-]N=N1	REAL250004686225	0	44	-1.0	-46.24	356.53	5.09	-41.15
CCC(C)CC(C)C(=O)N[C@@H](CCSC)C1=NN=N[N-]1	REAL250004686225	1	44	-1.0	-46.25	356.59	5.10	-41.15
CSCC[C@H](NC(=O)[C@H]1CC1(F)F)C1=N[N-]N=N1	REAL250004686226	0	30	-1.0	-48.28	285.66	2.71	-45.57
CSCC[C@H](NC(=O)[C@H]1CC1(F)F)C1=NN=N[N-]1	REAL250004686226	1	30	-1.0	-48.28	285.72	2.72	-45.56
CSCC[C@H](NC(=O)[C@]12C[C@H]1[C@H](C)C2)C1=N[N-]N=N1	REAL250004686227	0	37	-1.0	-46.61	322.07	4.40	-42.21
CSCC[C@H](NC(=O)[C@]12C[C@H]1[C@H](C)C2)C1=NN=N[N-]1	REAL250004686227	1	37	-1.0	-46.63	322.13	4.42	-42.21
CSCC[C@H](NC(=O)[C@@H]1CCC(=O)O1)C1=N[N-]N=N1	REAL250004686228	0	33	-1.0	-55.26	300.48	3.02	-52.24
CSCC[C@H](NC(=O)[C@@H]1CCC(=O)O1)C1=NN=N[N-]1	REAL250004686228	1	33	-1.0	-55.24	300.54	3.04	-52.20
CSCC[C@H](NC(=O)C(F)C1CCC1)C1=N[N-]N=N1	REAL250004686229	0	36	-1.0	-43.25	314.20	3.82	-39.43
CSCC[C@H](NC(=O)C(F)C1CCC1)C1=NN=N[N-]1	REAL250004686229	1	36	-1.0	-43.27	314.25	3.84	-39.43
CSCC[C@H](NC(=O)C12CC(C1)OC2)C1=N[N-]N=N1	REAL250004686230	0	35	-1.0	-45.61	306.42	1.55	-44.06
CSCC[C@H](NC(=O)C12CC(C1)OC2)C1=NN=N[N-]1	REAL250004686230	1	35	-1.0	-45.63	306.48	1.57	-44.06
CSCC[C@H](NC(=O)[C@H]1C[C@H](N=[N+]=[N-])C1)C1=N[N-]N=N1	REAL250004686231	0	35	-1.0	-42.18	318.94	-0.29	-42.47
CSCC[C@H](NC(=O)[C@H]1C[C@H](N=[N+]=[N-])C1)C1=NN=N[N-]1	REAL250004686231	1	35	-1.0	-42.23	319.00	-0.27	-42.50
CSCC[C@H](NC(=O)C1[C@H](C)[C@@H]1C)C1=N[N-]N=N1	REAL250004686232	0	36	-1.0	-46.49	310.53	3.77	-42.72
CSCC[C@H](NC(=O)C1[C@H](C)[C@@H]1C)C1=NN=N[N-]1	REAL250004686232	1	36	-1.0	-46.49	310.59	3.78	-42.71
CSCC[C@H](NC(=O)[C@H]1CCO[C@H]1C)C1=N[N-]N=N1	REAL250004686233	0	37	-1.0	-50.08	314.47	1.77	-48.31
CSCC[C@H](NC(=O)[C@H]1CCO[C@H]1C)C1=NN=N[N-]1	REAL250004686233	1	37	-1.0	-50.08	314.53	1.78	-48.30
CSCC[C@H](NC(=O)[C@@H]1CC1(F)F)C1=N[N-]N=N1	REAL250004686234	0	30	-1.0	-45.98	284.15	2.75	-43.23
CSCC[C@H](NC(=O)[C@@H]1CC1(F)F)C1=NN=N[N-]1	REAL250004686234	1	30	-1.0	-46.02	284.21	2.77	-43.25
CSCC[C@H](NC(=O)[C@@H]1C[C@@H]1C(F)F)C1=N[N-]N=N1	REAL250004686235	0	33	-1.0	-51.51	295.80	3.48	-48.03
CSCC[C@H](NC(=O)[C@@H]1C[C@@H]1C(F)F)C1=NN=N[N-]1	REAL250004686235	1	33	-1.0	-51.54	295.86	3.50	-48.04
CSCC[C@H](NC(=O)C1(C#N)CC(=O)C1)C1=N[N-]N=N1	REAL250004686236	0	33	-1.0	-39.44	310.59	2.29	-37.15
CSCC[C@H](NC(=O)C1(C#N)CC(=O)C1)C1=NN=N[N-]1	REAL250004686236	1	33	-1.0	-39.41	310.65	2.31	-37.10
CSCC[C@H](NC(=O)CCC(C)(C)C#N)C1=N[N-]N=N1	REAL250004686237	0	39	-1.0	-50.42	338.15	3.85	-46.57
CSCC[C@H](NC(=O)CCC(C)(C)C#N)C1=NN=N[N-]1	REAL250004686237	1	39	-1.0	-50.42	338.21	3.86	-46.56
CSCC[C@H](NC(=O)CN=[N+]=[N-])C1=N[N-]N=N1	REAL250004686238	0	28	-1.0	-46.01	271.25	-2.26	-48.27
CSCC[C@H](NC(=O)CN=[N+]=[N-])C1=NN=N[N-]1	REAL250004686238	1	28	-1.0	-45.99	271.31	-2.25	-48.24
CSCC[C@H](NC(=O)CCN=[N+]=[N-])C1=N[N-]N=N1	REAL250004686239	0	31	-1.0	-42.12	292.30	-1.61	-43.73
CSCC[C@H](NC(=O)CCN=[N+]=[N-])C1=NN=N[N-]1	REAL250004686239	1	31	-1.0	-42.13	292.36	-1.59	-43.72
CSCC[C@H](NC(=O)CCCN=[N+]=[N-])C1=N[N-]N=N1	REAL250004686240	0	34	-1.0	-47.50	313.77	-0.80	-48.30
CSCC[C@H](NC(=O)CCCN=[N+]=[N-])C1=NN=N[N-]1	REAL250004686240	1	34	-1.0	-47.52	313.82	-0.79	-48.31
CSCC[C@H](NC(=O)C1(C)C=CCCC1)C1=N[N-]N=N1	REAL250004686241	0	40	-1.0	-45.56	331.17	4.73	-40.83
CSCC[C@H](NC(=O)C1(C)C=CCCC1)C1=NN=N[N-]1	REAL250004686241	1	40	-1.0	-45.52	331.23	4.74	-40.78
CSCC[C@H](NC(=O)C1(C2CCC2)CC1)C1=N[N-]N=N1	REAL250004686242	0	40	-1.0	-46.95	330.41	5.10	-41.85
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CC1CC(CNC(=O)CCC2=N[N-]N=N2)CC(=O)N1	REAL250004686407	0	36	-1.0	-44.67	297.90	-0.13	-44.80
CC1CC(CNC(=O)CCC2=NN=N[N-]2)CC(=O)N1	REAL250004686407	1	36	-1.0	-44.66	297.95	-0.12	-44.78
CC(C)(CNC(=O)CCC1=N[N-]N=N1)N1C=CN=C1	REAL250004686408	0	35	-1.0	-42.37	291.52	3.21	-39.16
CC(C)(CNC(=O)CCC1=NN=N[N-]1)N1C=CN=C1	REAL250004686408	1	35	-1.0	-42.37	291.57	3.23	-39.14
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CC(C)CCO[C@@H]1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004686411	0	42	-1.0	-40.49	336.53	4.13	-36.36
CC(C)CCO[C@@H]1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004686411	1	42	-1.0	-40.45	336.59	4.15	-36.30
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CC1=CC2=CC=NC(NC(=O)CCC3=NN=N[N-]3)=C2C=C1	REAL250004686413	0	34	-1.0	-44.80	292.13	5.29	-39.51
CC1=CC2=CC=NC(NC(=O)CCC3=N[N-]N=N3)=C2C=C1	REAL250004686413	1	34	-1.0	-44.81	292.07	5.27	-39.54
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NC1=NN=C(C2CCCN(C(=O)CCC3=N[N-]N=N3)C2)O1	REAL250004686418	0	36	-1.0	-43.84	301.52	-3.28	-47.12
NC1=NN=C(C2CCCN(C(=O)CCC3=NN=N[N-]3)C2)O1	REAL250004686418	1	36	-1.0	-43.80	301.57	-3.26	-47.06
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CC1(C)CC2=NNC=C2CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004686420	0	39	-1.0	-41.63	306.72	3.40	-38.23
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CN1CCN(C(=O)CCC2=N[N-]N=N2)C(CO)C1	REAL250004686423	0	35	-1.0	-39.51	274.05	-1.01	-40.52
CN1CCN(C(=O)CCC2=NN=N[N-]2)C(CO)C1	REAL250004686423	1	35	-1.0	-39.47	274.11	-1.00	-40.47
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CCCCOC(=O)CONC(=O)CCC1=N[N-]N=N1	REAL250004686432	1	35	-1.0	-46.35	310.41	3.77	-42.58
N#CC1=CC=CC(NC2CN(C(=O)CCC3=N[N-]N=N3)C2)=C1	REAL250004686433	0	36	-1.0	-46.75	320.14	3.57	-43.18
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COC1=CN=C(F)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004686496	1	29	-1.0	-40.18	261.11	0.07	-40.11
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O=C(CCC1=N[N-]N=N1)NCC(O)C1=CC=CN=C1	REAL250004686497	1	32	-1.0	-42.45	281.41	-1.41	-43.86
COC(=O)C1=CC(NC(=O)CCC2=NN=N[N-]2)=NN1C	REAL250004686498	0	32	-1.0	-43.64	285.94	1.82	-41.82
COC(=O)C1=CC(NC(=O)CCC2=N[N-]N=N2)=NN1C	REAL250004686498	1	32	-1.0	-43.68	285.88	1.81	-41.87
CN1NC(=O)C2=C1CN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004686499	0	34	-1.0	-48.38	286.61	0.83	-47.55
CN1NC(=O)C2=C1CN(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004686499	1	34	-1.0	-48.36	286.67	0.85	-47.51
O=C(CCC1=N[N-]N=N1)NCC(O)C1=CC=NC=C1	REAL250004686501	0	32	-1.0	-42.13	281.59	-1.38	-43.51
O=C(CCC1=NN=N[N-]1)NCC(O)C1=CC=NC=C1	REAL250004686501	1	32	-1.0	-42.08	281.65	-1.37	-43.45
NC(=O)CN1CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004686502	0	38	-1.0	-46.93	309.92	-3.09	-50.02
NC(=O)CN1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004686502	1	38	-1.0	-46.99	309.97	-3.07	-50.06
O=C(CCC1=N[N-]N=N1)NC(CO)C(O)C1CCCCC1	REAL250004686503	0	43	-1.0	-39.56	335.25	-1.56	-41.12
O=C(CCC1=NN=N[N-]1)NC(CO)C(O)C1CCCCC1	REAL250004686503	1	43	-1.0	-39.56	335.30	-1.55	-41.11
CN1CC(NC(=O)CCC2=N[N-]N=N2)CC2=CC=CC=C21	REAL250004686504	0	38	-1.0	-40.44	309.82	2.56	-37.88
CN1CC(NC(=O)CCC2=NN=N[N-]2)CC2=CC=CC=C21	REAL250004686504	1	38	-1.0	-40.42	309.88	2.58	-37.84
NS(=O)(=O)NC1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004686505	0	30	-1.0	-49.55	277.78	-5.25	-54.80
NS(=O)(=O)NC1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004686505	1	30	-1.0	-49.55	277.84	-5.23	-54.78
CC1(C)CC(=O)NCCN1C(=O)CCC1=N[N-]N=N1	REAL250004686506	0	36	-1.0	-40.20	276.98	0.58	-39.62
CC1(C)CC(=O)NCCN1C(=O)CCC1=NN=N[N-]1	REAL250004686506	1	36	-1.0	-40.17	277.03	0.59	-39.58
O=C(CCC1=N[N-]N=N1)NCC1=CSC(C2CC2)=N1	REAL250004686507	0	32	-1.0	-41.02	294.04	1.90	-39.12
O=C(CCC1=NN=N[N-]1)NCC1=CSC(C2CC2)=N1	REAL250004686507	1	32	-1.0	-41.02	294.10	1.91	-39.11
NC(=O)C(F)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004686508	0	36	-1.0	-47.60	293.85	0.23	-47.37
NC(=O)C(F)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004686508	1	36	-1.0	-47.61	293.90	0.25	-47.36
CC(C)N1N=NC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004686509	0	30	-1.0	-43.92	268.67	2.39	-41.53
CC(C)N1N=NC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004686509	1	30	-1.0	-43.93	268.62	2.37	-41.56
COCC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1OC	REAL250004686510	0	37	-1.0	-41.40	313.48	1.81	-39.59
COCC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1OC	REAL250004686510	1	37	-1.0	-41.45	313.54	1.83	-39.62
CCCOC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1F	REAL250004686511	0	36	-1.0	-39.23	310.58	3.67	-35.56
CCCOC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1F	REAL250004686511	1	36	-1.0	-39.23	310.64	3.69	-35.54
CC(=O)NCC1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004686512	0	39	-1.0	-43.82	306.79	2.79	-41.03
CC(=O)NCC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004686512	1	39	-1.0	-43.77	306.85	2.80	-40.97
CC=CCC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004686513	0	39	-1.0	-39.68	310.88	5.54	-34.14
CC=CCC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004686513	1	39	-1.0	-39.68	310.94	5.55	-34.13
O=C(CCC1=CC=CS1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686514	0	33	-1.0	-38.07	296.74	6.03	-32.04
O=C(CCC1=CC=CS1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686514	1	33	-1.0	-38.11	296.78	6.03	-32.08
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004686515	0	29	-1.0	-45.64	262.15	3.57	-42.07
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004686515	1	29	-1.0	-45.58	262.20	3.58	-42.00
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC(F)=C1	REAL250004686516	0	30	-1.0	-38.47	267.91	5.55	-32.92
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC(F)=C1	REAL250004686516	1	30	-1.0	-38.48	267.96	5.55	-32.93
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686517	0	33	-1.0	-41.36	282.91	6.15	-35.21
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686517	1	33	-1.0	-41.37	282.95	6.15	-35.22
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=C1Cl	REAL250004686518	0	30	-1.0	-40.95	274.03	5.99	-34.96
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=C1Cl	REAL250004686518	1	30	-1.0	-40.94	274.08	6.00	-34.94
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=N1	REAL250004686519	0	29	-1.0	-46.22	257.75	3.75	-42.47
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=N1	REAL250004686519	1	29	-1.0	-46.21	257.71	3.73	-42.48
CC1=CC=C(C=CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686520	0	34	-1.0	-43.34	299.53	5.67	-37.67
CC1=CC=C(C=CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686520	1	34	-1.0	-43.29	299.58	5.67	-37.62
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2C=CC1C2	REAL250004686521	0	35	-1.0	-38.43	281.70	5.90	-32.53
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2C=CC1C2	REAL250004686521	1	35	-1.0	-38.45	281.75	5.90	-32.55
CC1=CC=CC=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686522	0	36	-1.0	-39.53	301.90	6.62	-32.91
CC1=CC=CC=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686522	1	36	-1.0	-39.48	301.94	6.62	-32.86
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=COCCO1	REAL250004686523	0	30	-1.0	-41.76	258.65	3.02	-38.74
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COCCO1	REAL250004686523	1	30	-1.0	-41.71	258.69	3.02	-38.69
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CNC(=O)C=C1	REAL250004686524	0	30	-1.0	-42.27	266.11	2.42	-39.85
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CNC(=O)C=C1	REAL250004686524	1	30	-1.0	-42.23	266.16	2.42	-39.81
O=C(CN1C=CC=CC1=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686525	0	33	-1.0	-45.80	289.28	4.75	-41.05
O=C(CN1C=CC=CC1=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686525	1	33	-1.0	-45.71	289.32	4.75	-40.96
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=C1	REAL250004686526	0	30	-1.0	-41.31	261.50	5.48	-35.83
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=C1	REAL250004686526	1	30	-1.0	-41.34	261.55	5.48	-35.86
O=C(CC1=CC=CC=C1F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686527	0	33	-1.0	-40.69	290.53	6.17	-34.52
O=C(CC1=CC=CC=C1F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686527	1	33	-1.0	-40.66	290.58	6.17	-34.49
O=C(CCC1=CC=CC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686528	0	36	-1.0	-39.04	307.54	6.97	-32.07
O=C(CCC1=CC=CC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686528	1	36	-1.0	-39.03	307.58	6.97	-32.06
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCCC1	REAL250004686529	0	36	-1.0	-38.36	287.09	5.71	-32.65
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCCC1	REAL250004686529	1	36	-1.0	-38.27	287.14	5.72	-32.55
CC(=O)NCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686530	0	33	-1.0	-44.48	286.95	1.49	-42.99
CC(=O)NCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686530	1	33	-1.0	-44.50	286.99	1.49	-43.01
CC(C)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686531	0	35	-1.0	-38.04	286.70	5.23	-32.81
CC(C)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686531	1	35	-1.0	-38.01	286.75	5.24	-32.77
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCO1	REAL250004686532	0	31	-1.0	-39.51	261.25	3.65	-35.86
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCO1	REAL250004686532	1	31	-1.0	-39.47	261.29	3.65	-35.82
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(CO)C=C1	REAL250004686533	0	34	-1.0	-42.68	294.31	2.81	-39.87
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(CO)C=C1	REAL250004686533	1	34	-1.0	-42.71	294.35	2.81	-39.90
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)N1C	REAL250004686534	0	37	-1.0	-46.50	306.76	6.05	-40.45
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)N1C	REAL250004686534	1	37	-1.0	-46.51	306.80	6.05	-40.46
CSCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686535	0	30	-1.0	-38.17	270.87	4.42	-33.75
CSCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686535	1	30	-1.0	-38.16	270.92	4.42	-33.74
CC(C)(C)SCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686536	0	36	-1.0	-38.98	305.53	5.60	-33.38
CC(C)(C)SCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686536	1	36	-1.0	-38.94	305.57	5.60	-33.34
CN1N=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CC1=O	REAL250004686537	0	32	-1.0	-40.53	283.98	2.59	-37.94
CN1N=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CC1=O	REAL250004686537	1	32	-1.0	-40.55	284.03	2.59	-37.96
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=[N+]([O-])C=C1	REAL250004686538	0	30	-1.0	-43.55	268.94	4.11	-39.44
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=[N+]([O-])C=C1	REAL250004686538	1	30	-1.0	-43.54	268.98	4.11	-39.43
O=C(CCC1CCCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686539	0	42	-1.0	-37.99	328.30	7.12	-30.87
O=C(CCC1CCCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686539	1	42	-1.0	-38.05	328.35	7.13	-30.92
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686540	0	30	-1.0	-43.29	266.64	4.30	-38.99
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686540	1	30	-1.0	-43.29	266.69	4.30	-38.99
N#CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686541	0	31	-1.0	-39.23	282.34	5.87	-33.36
N#CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686541	1	31	-1.0	-39.20	282.38	5.88	-33.32
O=C(CC1=CC=CC(F)=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686542	0	33	-1.0	-38.61	291.54	6.20	-32.41
O=C(CC1=CC=CC(F)=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686542	1	33	-1.0	-38.64	291.58	6.20	-32.44
O=C(CC1CCCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686543	0	39	-1.0	-38.14	305.96	6.43	-31.71
O=C(CC1CCCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686543	1	39	-1.0	-38.15	306.00	6.43	-31.72
CC(=O)NC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686544	0	33	-1.0	-40.37	283.11	1.67	-38.70
CC(=O)NC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686544	1	33	-1.0	-40.36	283.16	1.67	-38.69
CC(NC(N)=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686545	0	32	-1.0	-40.60	276.05	-1.11	-41.71
CC(NC(N)=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686545	1	32	-1.0	-40.58	276.09	-1.11	-41.69
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NNC(=O)C=C1	REAL250004686546	0	29	-1.0	-40.66	263.36	0.99	-39.67
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NNC(=O)C=C1	REAL250004686546	1	29	-1.0	-40.61	263.41	0.99	-39.62
O=C(CC1=CC=C(F)C=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686547	0	33	-1.0	-38.38	292.54	6.22	-32.16
O=C(CC1=CC=C(F)C=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686547	1	33	-1.0	-38.31	292.59	6.23	-32.08
CC(=O)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686548	0	31	-1.0	-42.10	270.84	3.86	-38.24
CC(=O)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686548	1	31	-1.0	-42.10	270.88	3.86	-38.24
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CS1	REAL250004686549	0	27	-1.0	-40.65	253.65	4.49	-36.16
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CS1	REAL250004686549	1	27	-1.0	-40.66	253.69	4.49	-36.17
CC1=CN=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686550	0	31	-1.0	-43.22	275.15	2.52	-40.70
CC1=CN=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686550	1	31	-1.0	-43.20	275.20	2.51	-40.69
O=C(CC1=CSC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686551	0	30	-1.0	-38.53	275.09	5.07	-33.46
O=C(CC1=CSC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686551	1	30	-1.0	-38.54	275.14	5.07	-33.47
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1	REAL250004686552	0	33	-1.0	-41.29	282.90	6.16	-35.13
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1	REAL250004686552	1	33	-1.0	-41.23	282.94	6.16	-35.07
O=C(COC1=CC=CC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686553	0	34	-1.0	-40.57	295.04	5.95	-34.62
O=C(COC1=CC=CC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686553	1	34	-1.0	-40.50	295.09	5.96	-34.54
COC1=CC=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686554	0	34	-1.0	-44.99	288.83	5.92	-39.07
COC1=CC=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686554	1	34	-1.0	-44.97	288.87	5.93	-39.04
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CO1	REAL250004686555	0	27	-1.0	-42.79	245.72	3.49	-39.30
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COC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1	REAL250004686561	1	34	-1.0	-40.22	290.94	4.79	-35.43
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CCC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1	REAL250004686564	1	36	-1.0	-40.82	304.42	6.93	-33.89
CC=CC=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686565	0	31	-1.0	-40.35	274.85	5.22	-35.13
CC=CC=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686565	1	31	-1.0	-40.32	274.90	5.23	-35.09
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CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(C)=C1	REAL250004686568	0	36	-1.0	-41.32	298.01	6.80	-34.52
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(C)=C1	REAL250004686568	1	36	-1.0	-41.38	298.22	6.81	-34.57
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CC1=CC=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686571	0	33	-1.0	-41.28	276.53	6.12	-35.16
CC1=CC=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686571	1	33	-1.0	-41.30	276.59	6.12	-35.18
CC1=CC=C(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686572	0	36	-1.0	-41.49	298.74	6.83	-34.66
CC1=CC=C(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686572	1	36	-1.0	-41.45	298.79	6.83	-34.62
CC1=CC(C)=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686573	0	36	-1.0	-41.74	304.31	6.81	-34.93
CC1=CC(C)=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686573	1	36	-1.0	-41.74	304.36	6.81	-34.93
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O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CN=C1	REAL250004686578	1	29	-1.0	-42.25	256.50	3.72	-38.53
O=C(CC1=CC=CS1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686579	0	30	-1.0	-38.59	275.34	5.25	-33.34
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CC1=NOC(C)=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686580	0	35	-1.0	-39.52	302.38	4.91	-34.61
CC1=NOC(C)=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686580	1	35	-1.0	-39.46	302.43	4.91	-34.55
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCOCC1	REAL250004686581	0	34	-1.0	-38.15	278.21	3.30	-34.85
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCOCC1	REAL250004686581	1	34	-1.0	-38.07	278.26	3.31	-34.76
O=C(CCC1=CSC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686582	0	33	-1.0	-38.37	297.51	5.89	-32.48
O=C(CCC1=CSC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686582	1	33	-1.0	-38.38	297.55	5.90	-32.48
O=C(CC1C=CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686583	0	34	-1.0	-39.17	281.72	5.69	-33.48
O=C(CC1C=CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686583	1	34	-1.0	-39.19	281.76	5.70	-33.49
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)S1	REAL250004686584	0	33	-1.0	-40.89	291.58	5.99	-34.90
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)S1	REAL250004686584	1	33	-1.0	-40.83	291.62	5.99	-34.84
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CO1	REAL250004686585	0	30	-1.0	-41.39	263.17	4.25	-37.14
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CO1	REAL250004686585	1	30	-1.0	-41.37	263.22	4.25	-37.12
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CSC=C1	REAL250004686586	0	27	-1.0	-40.30	252.84	4.40	-35.90
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CSC=C1	REAL250004686586	1	27	-1.0	-40.26	252.88	4.41	-35.85
O=C(CCC1=CC=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686587	0	35	-1.0	-39.63	302.40	5.19	-34.44
O=C(CCC1=CC=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686587	1	35	-1.0	-39.63	302.36	5.18	-34.45
O=C(CN1CCCC1=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686588	0	34	-1.0	-48.16	290.13	3.81	-44.35
O=C(CN1CCCC1=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686588	1	34	-1.0	-48.18	290.17	3.83	-44.35
CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1	REAL250004686589	0	36	-1.0	-39.83	307.53	6.83	-33.00
CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1	REAL250004686589	1	36	-1.0	-39.80	307.57	6.84	-32.96
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1F	REAL250004686590	0	33	-1.0	-42.37	288.19	6.19	-36.18
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1F	REAL250004686590	1	33	-1.0	-42.37	288.24	6.19	-36.18
CC(=O)CCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686591	0	34	-1.0	-44.27	292.22	4.64	-39.63
CC(=O)CCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686591	1	34	-1.0	-44.26	292.27	4.64	-39.62
CC1=NNC(C)=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686592	0	36	-1.0	-41.59	305.59	3.67	-37.92
CC1=NNC(C)=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686592	1	36	-1.0	-41.54	305.63	3.67	-37.87
O=C(CN1C=NN=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686593	0	28	-1.0	-44.10	253.95	2.70	-41.40
O=C(CN1C=NN=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686593	1	28	-1.0	-44.09	253.91	2.70	-41.39
CC1=NOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686594	0	29	-1.0	-41.74	261.17	3.48	-38.26
CC1=NOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686594	1	29	-1.0	-41.70	261.21	3.48	-38.22
CCC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)S1	REAL250004686595	0	33	-1.0	-40.97	296.95	6.07	-34.90
CCC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)S1	REAL250004686595	1	33	-1.0	-40.92	297.00	6.07	-34.85
CC1=NOC(C)=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686596	0	32	-1.0	-40.56	284.84	4.31	-36.25
CC1=NOC(C)=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686596	1	32	-1.0	-40.54	284.89	4.31	-36.23
CN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686597	0	30	-1.0	-43.59	266.60	3.22	-40.37
CN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686597	1	30	-1.0	-43.58	266.55	3.22	-40.36
NC(=O)NCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686598	0	32	-1.0	-44.93	279.86	-1.30	-46.23
NC(=O)NCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686598	1	32	-1.0	-44.90	279.91	-1.30	-46.20
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)SN=N1	REAL250004686599	0	28	-1.0	-36.44	261.72	2.66	-33.78
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)SN=N1	REAL250004686599	1	28	-1.0	-36.47	261.77	2.66	-33.81
CN1C=C(C=CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686600	0	34	-1.0	-45.94	299.70	4.52	-41.42
CN1C=C(C=CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686600	1	34	-1.0	-45.92	299.74	4.52	-41.40
COC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686601	0	33	-1.0	-40.05	288.66	2.21	-37.84
COC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686601	1	33	-1.0	-40.04	288.61	2.21	-37.83
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1C	REAL250004686602	0	34	-1.0	-39.30	279.93	5.63	-33.67
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1C	REAL250004686602	1	34	-1.0	-39.30	279.99	5.64	-33.66
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)OC=C1	REAL250004686603	0	30	-1.0	-43.36	263.60	4.17	-39.19
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)OC=C1	REAL250004686603	1	30	-1.0	-43.30	263.65	4.18	-39.12
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O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COC=C1	REAL250004686604	1	27	-1.0	-40.45	244.94	3.45	-37.00
CN1N=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCC1=O	REAL250004686605	0	34	-1.0	-41.65	292.16	2.64	-39.01
CN1N=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCC1=O	REAL250004686605	1	34	-1.0	-41.63	292.21	2.64	-38.99
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC=CCC1	REAL250004686606	0	34	-1.0	-38.53	278.27	5.60	-32.93
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC=CCC1	REAL250004686606	1	34	-1.0	-38.51	278.32	5.60	-32.91
O=C(CCC1=CC=CO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686607	0	33	-1.0	-40.15	288.27	5.07	-35.08
O=C(CCC1=CC=CO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686607	1	33	-1.0	-40.10	288.32	5.08	-35.02
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CN1	REAL250004686608	0	28	-1.0	-39.85	248.63	3.28	-36.57
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CN1	REAL250004686608	1	28	-1.0	-39.85	248.67	3.28	-36.57
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC(Cl)=CN1	REAL250004686609	0	28	-1.0	-37.54	264.68	3.77	-33.77
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC(Cl)=CN1	REAL250004686609	1	28	-1.0	-37.41	265.70	3.80	-33.61
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC([N+](=O)[O-])=CN1	REAL250004686610	0	30	-1.0	-38.14	277.80	4.00	-34.14
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC([N+](=O)[O-])=CN1	REAL250004686610	1	30	-1.0	-37.91	278.80	4.01	-33.90
CC1=C(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)O1	REAL250004686611	0	36	-1.0	-42.04	310.14	5.65	-36.39
CC1=C(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)O1	REAL250004686611	1	36	-1.0	-42.03	310.18	5.66	-36.37
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1C	REAL250004686612	0	36	-1.0	-41.42	293.80	6.69	-34.73
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1C	REAL250004686612	1	36	-1.0	-41.39	293.85	6.69	-34.70
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CC=N1	REAL250004686613	0	28	-1.0	-43.36	253.55	1.91	-41.45
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CC=N1	REAL250004686613	1	28	-1.0	-43.36	253.50	1.91	-41.45
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1C	REAL250004686614	0	36	-1.0	-41.78	299.87	6.68	-35.10
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1C	REAL250004686614	1	36	-1.0	-41.81	299.92	6.69	-35.12
O=C(CC1CC2CCC1C2)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686615	0	40	-1.0	-37.62	307.68	6.67	-30.95
O=C(CC1CC2CCC1C2)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686615	1	40	-1.0	-37.58	307.73	6.67	-30.91
COCC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686616	0	34	-1.0	-44.25	301.33	3.38	-40.87
COCC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686616	1	34	-1.0	-44.23	301.37	3.38	-40.85
O=C(CN1C=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686617	0	30	-1.0	-43.83	265.36	3.57	-40.26
O=C(CN1C=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686617	1	30	-1.0	-43.85	265.33	3.55	-40.30
CC(=O)C1=CNC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686618	0	33	-1.0	-45.00	292.82	3.80	-41.20
CC(=O)C1=CNC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686618	1	33	-1.0	-44.98	292.86	3.81	-41.17
O=C(CC1CCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686619	0	36	-1.0	-37.85	288.30	5.76	-32.09
O=C(CC1CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686619	1	36	-1.0	-38.24	289.35	5.78	-32.46
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)O1	REAL250004686620	0	33	-1.0	-41.45	285.08	5.08	-36.37
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)O1	REAL250004686620	1	33	-1.0	-41.42	285.12	5.08	-36.34
CC1=NN(C)C(C)=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686621	0	36	-1.0	-45.27	308.96	4.23	-41.04
CC1=NN(C)C(C)=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686621	1	36	-1.0	-45.23	309.00	4.23	-41.00
CCOC(=O)NCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686622	0	34	-1.0	-39.55	297.50	1.21	-38.34
CCOC(=O)NCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686622	1	34	-1.0	-39.52	297.54	1.21	-38.31
CCC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686623	0	33	-1.0	-43.17	288.12	5.08	-38.09
CCC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686623	1	33	-1.0	-43.18	288.17	5.08	-38.10
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(Cl)O1	REAL250004686624	0	27	-1.0	-41.13	262.78	4.11	-37.02
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(Cl)O1	REAL250004686624	1	27	-1.0	-41.07	262.83	4.11	-36.96
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2CCC1C2	REAL250004686625	0	37	-1.0	-38.65	290.94	5.99	-32.66
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2CCC1C2	REAL250004686625	1	37	-1.0	-38.61	291.00	6.00	-32.61
CCCC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1	REAL250004686626	0	36	-1.0	-45.27	309.26	4.01	-41.26
CCCC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1	REAL250004686626	1	36	-1.0	-45.26	309.30	4.01	-41.25
O=C(CC1=CC=NC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686627	0	32	-1.0	-39.41	279.99	4.37	-35.04
O=C(CC1=CC=NC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686627	1	32	-1.0	-39.46	280.03	4.37	-35.09
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686628	0	32	-1.0	-42.54	278.09	4.33	-38.21
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686628	1	32	-1.0	-42.52	278.14	4.33	-38.19
CN1C=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686629	0	31	-1.0	-40.76	261.79	5.17	-35.59
CN1C=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686629	1	31	-1.0	-40.69	261.82	5.19	-35.50
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NOC(C2CC2)=C1	REAL250004686630	0	33	-1.0	-44.93	293.80	5.16	-39.77
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NOC(C2CC2)=C1	REAL250004686630	1	33	-1.0	-44.94	293.85	5.16	-39.78
CC1=NOC(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004686631	0	34	-1.0	-39.97	299.09	2.55	-37.42
CC1=NOC(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004686631	1	34	-1.0	-39.95	299.14	2.56	-37.39
CC1=C(C)SC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686632	0	33	-1.0	-41.57	295.13	5.89	-35.68
CC1=C(C)SC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686632	1	33	-1.0	-41.57	295.17	5.90	-35.67
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=NN1C	REAL250004686633	0	33	-1.0	-44.16	282.10	3.71	-40.45
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=NN1C	REAL250004686633	1	33	-1.0	-44.11	282.14	3.72	-40.39
CCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686634	0	35	-1.0	-38.04	290.63	5.51	-32.53
CCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686634	1	35	-1.0	-38.02	290.68	5.51	-32.51
CC(C)(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686635	0	35	-1.0	-37.49	279.33	5.06	-32.43
CC(C)(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686635	1	35	-1.0	-37.48	279.38	5.06	-32.42
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1(Cl)Cl	REAL250004686636	0	27	-1.0	-37.77	265.77	5.03	-32.74
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1(Cl)Cl	REAL250004686636	1	27	-1.0	-37.74	265.81	5.03	-32.71
O=C(CCN1C=NC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686637	0	32	-1.0	-43.19	283.31	5.57	-37.62
O=C(CCN1C=NC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686637	1	32	-1.0	-43.18	283.26	5.56	-37.62
O=C(CNC(=O)C1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686638	0	34	-1.0	-41.38	295.60	2.44	-38.94
O=C(CNC(=O)C1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686638	1	34	-1.0	-41.37	295.65	2.45	-38.92
COC1=NC=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686639	0	33	-1.0	-42.75	286.57	3.35	-39.40
COC1=NC=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686639	1	33	-1.0	-42.76	286.52	3.35	-39.41
CCCCSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686640	0	36	-1.0	-38.67	313.66	6.08	-32.59
CCCCSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686640	1	36	-1.0	-38.64	313.71	6.08	-32.56
CCCCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686641	0	41	-1.0	-37.97	333.63	7.07	-30.90
CCCCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686641	1	41	-1.0	-37.99	333.67	7.07	-30.92
CCCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686642	0	38	-1.0	-38.02	312.13	6.29	-31.73
CCCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686642	1	38	-1.0	-38.01	312.17	6.29	-31.72
O=C(CCN1C=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686643	0	33	-1.0	-42.11	287.54	4.11	-38.00
O=C(CCN1C=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686643	1	33	-1.0	-42.07	287.50	4.11	-37.96
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CNC1=O	REAL250004686644	0	30	-1.0	-60.94	263.64	2.71	-58.23
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CNC1=O	REAL250004686644	1	30	-1.0	-59.78	262.13	2.73	-57.05
CC(C)SCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686645	0	33	-1.0	-38.89	288.93	5.13	-33.76
CC(C)SCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686645	1	33	-1.0	-38.86	288.98	5.13	-33.73
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004686646	0	32	-1.0	-46.85	279.32	4.34	-42.51
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004686646	1	32	-1.0	-46.84	279.37	4.35	-42.49
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=C1O	REAL250004686647	0	31	-1.0	-43.25	270.34	3.91	-39.34
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=C1O	REAL250004686647	1	31	-1.0	-43.27	270.39	3.91	-39.36
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1O	REAL250004686648	0	34	-1.0	-42.46	289.41	4.59	-37.87
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1O	REAL250004686648	1	34	-1.0	-42.44	289.45	4.59	-37.85
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NNC(C2CC2)=C1	REAL250004686649	0	34	-1.0	-44.95	297.19	4.02	-40.93
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NNC(C2CC2)=C1	REAL250004686649	1	34	-1.0	-44.91	297.24	4.02	-40.89
CC1=CC=C(O)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686650	0	34	-1.0	-42.44	291.74	4.58	-37.86
CC1=CC=C(O)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686650	1	34	-1.0	-42.46	291.78	4.58	-37.88
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1O	REAL250004686651	0	34	-1.0	-41.09	292.56	3.37	-37.72
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1O	REAL250004686651	1	34	-1.0	-41.05	292.60	3.37	-37.68
CN1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC1=O	REAL250004686652	0	33	-1.0	-43.32	286.66	4.27	-39.05
CN1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC1=O	REAL250004686652	1	33	-1.0	-43.29	286.71	4.27	-39.02
N#CCSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686653	0	28	-1.0	-42.27	270.02	4.24	-38.03
N#CCSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686653	1	28	-1.0	-42.27	270.06	4.24	-38.03
CS(=O)(=O)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686654	0	32	-1.0	-48.05	289.77	0.74	-47.31
CS(=O)(=O)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686654	1	32	-1.0	-48.03	289.82	0.73	-47.30
CN1N=CC=C1C=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686655	0	34	-1.0	-40.94	298.00	4.28	-36.66
CN1N=CC=C1C=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686655	1	34	-1.0	-40.92	298.04	4.29	-36.63
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=CC=N1	REAL250004686656	0	33	-1.0	-42.19	284.14	4.05	-38.14
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=CC=N1	REAL250004686656	1	33	-1.0	-42.19	284.09	4.03	-38.16
O=C(CN1C=NC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686657	0	29	-1.0	-42.37	260.15	5.00	-37.37
O=C(CN1C=NC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686657	1	29	-1.0	-42.37	260.12	4.99	-37.38
CC(C)OCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686658	0	36	-1.0	-38.37	301.94	3.96	-34.41
CC(C)OCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686658	1	36	-1.0	-38.40	301.98	3.97	-34.43
O=C(CN1C=CC=NC1=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686659	0	32	-1.0	-50.38	284.21	2.60	-47.78
O=C(CN1C=CC=NC1=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686659	1	32	-1.0	-50.37	284.26	2.59	-47.78
CCC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1	REAL250004686660	0	33	-1.0	-45.45	286.74	3.19	-42.26
CCC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1	REAL250004686660	1	33	-1.0	-45.43	286.78	3.21	-42.22
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1COCCO1	REAL250004686661	0	32	-1.0	-39.92	270.21	2.41	-37.51
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1COCCO1	REAL250004686661	1	32	-1.0	-39.90	270.26	2.42	-37.48
COC(=O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686662	0	29	-1.0	-42.10	258.08	4.03	-38.07
COC(=O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686662	1	29	-1.0	-42.13	258.13	4.03	-38.10
O=C(CCC1CCCO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686663	0	37	-1.0	-40.67	303.01	4.25	-36.42
O=C(CCC1CCCO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686663	1	37	-1.0	-40.67	303.06	4.25	-36.42
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NNC=C1	REAL250004686664	0	27	-1.0	-46.77	243.32	1.90	-44.87
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NNC=C1	REAL250004686664	1	27	-1.0	-46.72	243.37	1.89	-44.83
COCCSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686665	0	34	-1.0	-38.93	304.34	3.57	-35.36
COCCSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686665	1	34	-1.0	-38.90	304.38	3.58	-35.32
CC(=O)N(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686666	0	33	-1.0	-43.87	283.99	3.25	-40.62
CC(=O)N(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686666	1	33	-1.0	-43.86	284.04	3.25	-40.61
CCC(CC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686667	0	35	-1.0	-38.60	279.72	5.00	-33.60
CCC(CC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686667	1	35	-1.0	-38.59	279.76	5.00	-33.59
CN1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1=O	REAL250004686668	0	34	-1.0	-39.98	288.23	3.03	-36.95
CN1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1=O	REAL250004686668	1	34	-1.0	-39.97	288.28	3.04	-36.93
CC1=NNC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686669	0	30	-1.0	-38.89	261.71	2.52	-36.37
CC1=NNC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686669	1	30	-1.0	-38.87	261.75	2.53	-36.34
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CSN=N1	REAL250004686670	0	25	-1.0	-45.59	243.52	1.85	-43.74
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CSN=N1	REAL250004686670	1	25	-1.0	-45.60	243.48	1.85	-43.75
COC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC=N1	REAL250004686671	0	33	-1.0	-38.44	288.93	2.21	-36.23
COC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC=N1	REAL250004686671	1	33	-1.0	-38.42	287.87	2.18	-36.24
CCCCC(CC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686672	0	41	-1.0	-38.25	322.43	6.69	-31.56
CCCCC(CC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686672	1	41	-1.0	-38.23	322.48	6.70	-31.53
COC(=O)N(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686673	0	34	-1.0	-41.82	296.65	3.17	-38.65
COC(=O)N(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686673	1	34	-1.0	-41.79	296.70	3.17	-38.62
CCC(=O)NC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686674	0	36	-1.0	-40.06	303.42	2.48	-37.58
CCC(=O)NC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686674	1	36	-1.0	-40.05	303.47	2.48	-37.57
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=[N+]1[O-]	REAL250004686675	0	30	-1.0	-66.95	263.72	4.38	-62.57
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=[N+]1[O-]	REAL250004686675	1	30	-1.0	-66.94	263.75	4.39	-62.55
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)SC=N1	REAL250004686676	0	29	-1.0	-39.68	265.67	3.25	-36.43
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)SC=N1	REAL250004686676	1	29	-1.0	-39.66	265.71	3.25	-36.41
CCOCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686677	0	36	-1.0	-39.49	303.16	3.98	-35.51
CCOCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686677	1	36	-1.0	-39.48	303.21	3.99	-35.49
O=C(COCC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686678	0	34	-1.0	-39.74	291.35	4.96	-34.78
O=C(COCC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686678	1	34	-1.0	-39.66	291.39	4.96	-34.70
O=C(CC1CCCO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686679	0	34	-1.0	-41.94	281.13	4.02	-37.92
O=C(CC1CCCO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686679	1	34	-1.0	-41.90	281.18	4.02	-37.88
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)S(C)(=O)=O	REAL250004686680	0	32	-1.0	-51.23	284.76	0.92	-50.31
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)S(C)(=O)=O	REAL250004686680	1	32	-1.0	-51.16	284.81	0.93	-50.23
CC1=CNC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686681	0	31	-1.0	-43.03	267.47	4.01	-39.02
CC1=CNC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686681	1	31	-1.0	-43.04	267.52	4.03	-39.01
CSC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686682	0	30	-1.0	-39.47	266.71	4.14	-35.33
CSC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686682	1	30	-1.0	-39.47	266.76	4.15	-35.32
CCOC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686683	0	33	-1.0	-39.39	279.84	4.05	-35.34
CCOC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686683	1	33	-1.0	-39.39	279.89	4.06	-35.33
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CNN=C1	REAL250004686684	0	27	-1.0	-42.05	243.61	1.91	-40.14
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CNN=C1	REAL250004686684	1	27	-1.0	-41.99	243.66	1.92	-40.07
NC(=O)C1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN1	REAL250004686685	0	32	-1.0	-45.46	285.61	0.03	-45.43
NC(=O)C1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN1	REAL250004686685	1	32	-1.0	-45.48	285.65	0.04	-45.44
CC(C)C1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1	REAL250004686686	0	36	-1.0	-44.95	305.79	3.84	-41.11
CC(C)C1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1	REAL250004686686	1	36	-1.0	-44.89	305.84	3.84	-41.05
CCOC(=O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686687	0	32	-1.0	-41.95	279.94	4.95	-37.00
CCOC(=O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686687	1	32	-1.0	-41.88	279.99	4.95	-36.93
O=C(CCC1=CC=NC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686688	0	35	-1.0	-39.61	302.40	5.19	-34.42
O=C(CCC1=CC=NC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686688	1	35	-1.0	-39.60	302.44	5.20	-34.40
CN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CC1=O	REAL250004686689	0	33	-1.0	-42.70	286.28	4.28	-38.42
CN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CC1=O	REAL250004686689	1	33	-1.0	-42.67	286.33	4.28	-38.39
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC(=O)NC1	REAL250004686691	0	34	-1.0	-39.44	283.95	1.68	-37.76
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC(=O)NC1	REAL250004686691	1	34	-1.0	-39.42	283.99	1.69	-37.73
COCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686692	0	33	-1.0	-39.43	281.31	3.02	-36.41
COCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686692	1	33	-1.0	-39.44	281.35	3.02	-36.42
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NNC2=C1CCC2	REAL250004686693	0	34	-1.0	-47.85	289.87	3.78	-44.07
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NNC2=C1CCC2	REAL250004686693	1	34	-1.0	-47.79	289.92	3.79	-44.00
CC(F)(F)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686694	0	32	-1.0	-39.44	280.25	4.85	-34.59
CC(F)(F)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686694	1	32	-1.0	-39.40	280.29	4.86	-34.54
O=C(COC1CCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686695	0	37	-1.0	-39.67	305.63	5.45	-34.22
O=C(COC1CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686695	1	37	-1.0	-39.63	305.68	5.46	-34.17
CC1=NC=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686696	0	31	-1.0	-38.04	266.71	4.13	-33.91
CC1=NC=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686696	1	31	-1.0	-38.10	266.88	4.13	-33.97
C=CCSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686697	0	31	-1.0	-39.01	283.47	5.06	-33.95
C=CCSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686697	1	31	-1.0	-38.93	283.52	5.06	-33.87
CCOC1CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686698	0	34	-1.0	-38.71	291.18	3.82	-34.89
CCOC1CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686698	1	34	-1.0	-38.70	291.22	3.82	-34.88
CC1=NC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004686699	0	31	-1.0	-43.41	275.62	3.52	-39.89
CC1=NC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004686699	1	31	-1.0	-43.35	275.66	3.52	-39.83
CCSCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686700	0	33	-1.0	-38.18	292.33	5.30	-32.88
CCSCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686700	1	33	-1.0	-38.16	292.38	5.31	-32.85
COC(=O)NCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686701	0	31	-1.0	-39.68	275.64	0.28	-39.40
COC(=O)NCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686701	1	31	-1.0	-39.74	275.68	0.28	-39.46
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C([N+](=O)[O-])N1	REAL250004686702	0	30	-1.0	-39.80	279.04	4.91	-34.89
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C([N+](=O)[O-])N1	REAL250004686702	1	30	-1.0	-39.72	279.08	4.92	-34.80
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NSN=C1	REAL250004686703	0	25	-1.0	-40.47	242.49	1.44	-39.03
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NSN=C1	REAL250004686703	1	25	-1.0	-40.52	242.45	1.44	-39.08
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=NS1	REAL250004686704	0	25	-1.0	-36.18	243.83	2.08	-34.10
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=NS1	REAL250004686704	1	25	-1.0	-36.20	243.78	2.08	-34.12
CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686705	0	35	-1.0	-41.21	301.58	4.96	-36.25
CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686705	1	35	-1.0	-41.23	301.62	4.96	-36.27
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(=O)N1	REAL250004686706	0	33	-1.0	-58.89	284.58	3.27	-55.62
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(=O)N1	REAL250004686706	1	33	-1.0	-58.90	284.66	3.26	-55.64
CCCSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686707	0	33	-1.0	-38.77	292.16	5.30	-33.47
CCCSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686707	1	33	-1.0	-38.76	292.21	5.30	-33.46
CC(=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004686708	0	34	-1.0	-39.96	283.27	5.94	-34.02
CC(=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004686708	1	34	-1.0	-39.97	283.32	5.93	-34.04
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NOC=C1	REAL250004686709	0	26	-1.0	-46.32	240.26	2.74	-43.58
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NOC=C1	REAL250004686709	1	26	-1.0	-46.31	240.21	2.74	-43.57
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CS1	REAL250004686710	0	26	-1.0	-39.53	247.68	2.60	-36.93
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CS1	REAL250004686710	1	26	-1.0	-39.37	248.65	2.63	-36.74
O=C(C=C(C1CC1)C1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686711	0	38	-1.0	-39.99	309.25	7.18	-32.81
O=C(C=C(C1CC1)C1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686711	1	38	-1.0	-39.98	309.30	7.19	-32.79
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1	REAL250004686712	0	30	-1.0	-46.06	266.28	2.49	-43.57
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1	REAL250004686712	1	30	-1.0	-46.05	266.32	2.50	-43.55
CC1=CN(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004686713	0	33	-1.0	-41.70	287.24	4.24	-37.46
CC1=CN(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004686713	1	33	-1.0	-41.78	287.20	4.24	-37.54
O=C(C=C1CCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686714	0	34	-1.0	-40.14	281.51	5.78	-34.36
O=C(C=C1CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686714	1	34	-1.0	-40.15	281.56	5.79	-34.36
CC1=NN(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686715	0	33	-1.0	-38.48	278.23	4.03	-34.45
CC1=NN(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686715	1	33	-1.0	-38.44	278.30	4.04	-34.40
CN1C=C(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686716	0	36	-1.0	-42.55	309.38	4.73	-37.82
CN1C=C(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686716	1	36	-1.0	-42.56	309.33	4.72	-37.84
CCC=C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686717	0	33	-1.0	-39.86	274.77	5.25	-34.61
CCC=C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686717	1	33	-1.0	-39.82	274.81	5.27	-34.55
CC1=CN(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004686718	0	36	-1.0	-42.30	310.43	4.82	-37.48
CC1=CN(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004686718	1	36	-1.0	-42.36	310.39	4.81	-37.55
CC(C)COC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686719	0	39	-1.0	-39.29	320.72	5.55	-33.74
CC(C)COC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686719	1	39	-1.0	-39.26	320.77	5.55	-33.71
CCCC(C)=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686720	0	36	-1.0	-39.56	298.73	6.01	-33.55
CCCC(C)=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686720	1	36	-1.0	-39.51	298.79	6.02	-33.49
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)S1	REAL250004686721	0	29	-1.0	-39.90	270.60	3.34	-36.56
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)S1	REAL250004686721	1	29	-1.0	-39.83	270.64	3.34	-36.49
CCOC(CC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686722	0	36	-1.0	-39.10	297.15	4.77	-34.33
CCOC(CC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686722	1	36	-1.0	-39.07	297.20	4.77	-34.30
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCOC1	REAL250004686723	0	31	-1.0	-37.60	259.03	2.42	-35.18
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCOC1	REAL250004686723	1	31	-1.0	-37.58	259.08	2.42	-35.16
CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)S1	REAL250004686724	0	33	-1.0	-39.05	297.22	6.04	-33.01
CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)S1	REAL250004686724	1	33	-1.0	-39.04	297.26	6.05	-32.99
O=C(C=C1CCCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686725	0	37	-1.0	-40.27	297.09	6.34	-33.93
O=C(C=C1CCCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686725	1	37	-1.0	-39.69	295.95	6.29	-33.40
CS(=O)(=O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686726	0	29	-1.0	-50.42	267.67	0.16	-50.26
CS(=O)(=O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686726	1	29	-1.0	-50.42	267.71	0.16	-50.26
CCS(=O)(=O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686727	0	32	-1.0	-49.91	289.13	1.05	-48.86
CCS(=O)(=O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686727	1	32	-1.0	-49.90	289.18	1.05	-48.85
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)SC=C1	REAL250004686728	0	33	-1.0	-41.20	291.03	5.89	-35.31
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)SC=C1	REAL250004686728	1	33	-1.0	-41.21	291.07	5.89	-35.32
CC(OCC1CC1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686729	0	37	-1.0	-39.66	311.84	5.67	-33.99
CC(OCC1CC1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686729	1	37	-1.0	-39.64	311.88	5.68	-33.96
CC(C)OCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686730	0	33	-1.0	-39.75	280.98	4.14	-35.61
CC(C)OCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686730	1	33	-1.0	-39.75	281.03	4.14	-35.61
CC(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004686731	0	36	-1.0	-37.88	294.17	6.00	-31.88
CC(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004686731	1	36	-1.0	-37.86	294.21	6.00	-31.86
CC1CCCCC1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686732	0	42	-1.0	-38.09	316.37	6.67	-31.42
CC1CCCCC1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686732	1	42	-1.0	-38.03	316.42	6.68	-31.35
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=CO1	REAL250004686733	0	29	-1.0	-45.89	257.55	0.87	-45.02
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=CO1	REAL250004686733	1	29	-1.0	-45.93	257.50	0.87	-45.06
O=C(CC(C1CC1)C1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686734	0	40	-1.0	-37.66	324.56	7.44	-30.22
O=C(CC(C1CC1)C1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686734	1	40	-1.0	-37.68	324.61	7.45	-30.23
O=C(CCCN1C=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686735	0	36	-1.0	-42.62	309.50	6.53	-36.09
O=C(CCCN1C=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686735	1	36	-1.0	-42.61	309.54	6.54	-36.07
C=CCCOCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686736	0	34	-1.0	-39.47	295.02	4.78	-34.69
C=CCCOCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686736	1	34	-1.0	-39.50	295.07	4.78	-34.72
CCN(CC)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686737	1	37	-1.0	-38.52	296.54	3.11	-35.41
CCN(CC)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686737	1	37	-1.0	-38.50	296.59	3.11	-35.39
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=NC(F)=C1	REAL250004686738	0	29	-1.0	-40.20	263.15	3.66	-36.54
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=NC(F)=C1	REAL250004686738	1	29	-1.0	-40.16	263.11	3.66	-36.50
CN1N=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686739	0	30	-1.0	-38.50	256.93	3.49	-35.01
CN1N=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686739	1	30	-1.0	-38.53	256.88	3.49	-35.04
O=C(CCCN1C=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686740	0	36	-1.0	-42.97	310.06	4.94	-38.03
O=C(CCCN1C=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686740	1	36	-1.0	-43.06	310.02	4.93	-38.13
COCCOCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686741	0	37	-1.0	-40.32	315.29	2.48	-37.84
COCCOCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686741	1	37	-1.0	-40.31	315.33	2.48	-37.83
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=CN=C1	REAL250004686742	0	33	-1.0	-39.21	283.00	5.27	-33.94
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=CN=C1	REAL250004686742	1	33	-1.0	-39.12	283.05	5.28	-33.84
CC(C)N(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686743	1	37	-1.0	-38.23	294.07	2.88	-35.35
CC(C)N(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686743	1	37	-1.0	-38.24	294.11	2.88	-35.36
O=C(CC(F)(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686744	0	26	-1.0	-37.59	243.55	3.59	-34.00
O=C(CC(F)(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686744	1	26	-1.0	-37.55	243.60	3.59	-33.96
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CNC(=O)C1	REAL250004686745	0	31	-1.0	-39.83	265.67	0.72	-39.11
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CNC(=O)C1	REAL250004686745	1	31	-1.0	-39.85	265.71	0.71	-39.14
CCCOCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686746	0	33	-1.0	-39.67	282.21	4.21	-35.46
CCCOCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686746	1	33	-1.0	-39.64	282.25	4.22	-35.42
CCCCOC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686747	0	39	-1.0	-39.19	322.84	5.62	-33.57
CCCCOC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686747	1	39	-1.0	-39.15	322.89	5.63	-33.52
CC(C)CCOCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686748	0	39	-1.0	-39.54	321.27	5.51	-34.03
CC(C)CCOCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686748	1	39	-1.0	-39.46	321.32	5.51	-33.95
COCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686749	0	36	-1.0	-39.06	302.80	3.80	-35.26
COCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686749	1	36	-1.0	-39.04	302.85	3.80	-35.24
NC(=O)CCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686750	0	33	-1.0	-46.26	285.32	0.79	-45.47
NC(=O)CCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686750	1	33	-1.0	-46.26	285.36	0.80	-45.46
C=CCCOC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686751	0	37	-1.0	-39.08	313.43	5.43	-33.65
C=CCCOC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686751	1	37	-1.0	-39.06	313.47	5.43	-33.63
O=C(C=CC1=CSC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686753	0	30	-1.0	-44.78	281.40	3.84	-40.94
O=C(C=CC1=CSC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686753	1	30	-1.0	-44.84	281.45	3.85	-40.99
CN1C=C(C(=O)C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686754	0	32	-1.0	-44.91	286.03	3.08	-41.83
CN1C=C(C(=O)C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686754	1	32	-1.0	-44.87	286.08	3.08	-41.79
CCC(OC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686755	0	33	-1.0	-38.13	278.09	3.92	-34.21
CCC(OC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686755	1	33	-1.0	-38.13	278.13	3.92	-34.21
O=C(CCC1=CC=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686756	0	35	-1.0	-42.64	301.70	5.19	-37.45
O=C(CCC1=CC=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686756	1	35	-1.0	-42.60	301.75	5.20	-37.40
O=C(CCN1C=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686757	0	33	-1.0	-40.17	288.00	5.73	-34.44
O=C(CCN1C=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686757	1	33	-1.0	-40.33	287.03	5.71	-34.62
CN1C=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686758	0	33	-1.0	-41.49	287.96	3.93	-37.56
CN1C=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686758	1	33	-1.0	-41.49	287.92	3.93	-37.56
CCN1N=C(C)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686759	0	36	-1.0	-35.73	288.02	5.03	-30.70
CCN1N=C(C)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686759	1	36	-1.0	-35.69	288.05	5.05	-30.64
O=C(COC1=CC=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686760	0	33	-1.0	-41.47	289.96	4.18	-37.29
O=C(COC1=CC=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686760	1	33	-1.0	-41.54	289.92	4.17	-37.37
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCCCC1	REAL250004686761	0	39	-1.0	-38.20	298.30	6.17	-32.03
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCCCC1	REAL250004686761	1	39	-1.0	-38.15	298.34	6.18	-31.97
COC(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686762	0	33	-1.0	-40.65	278.95	3.70	-36.95
COC(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686762	1	33	-1.0	-40.61	278.99	3.70	-36.91
CC1CCCC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004686763	0	42	-1.0	-38.02	326.80	7.04	-30.98
CC1CCCC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004686763	1	42	-1.0	-38.01	326.85	7.05	-30.96
CCCC(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686764	0	38	-1.0	-37.86	304.09	5.96	-31.90
CCCC(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686764	1	38	-1.0	-37.85	304.13	5.96	-31.89
CC1=CC=CC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686765	0	36	-1.0	-39.64	306.54	6.80	-32.84
CC1=CC=CC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686765	1	36	-1.0	-39.61	306.58	6.80	-32.81
CCOCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686766	0	33	-1.0	-38.39	281.66	3.22	-35.17
CCOCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686766	1	33	-1.0	-38.35	281.71	3.22	-35.13
CC(C)CC(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686767	0	41	-1.0	-37.86	321.24	6.47	-31.39
CC(C)CC(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686767	1	41	-1.0	-37.78	321.29	6.47	-31.31
CC1=CC=C(F)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686768	0	33	-1.0	-42.91	287.46	6.23	-36.68
CC1=CC=C(F)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686768	1	33	-1.0	-42.95	287.50	6.24	-36.71
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCOC1	REAL250004686769	0	34	-1.0	-38.71	278.55	3.34	-35.37
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCOC1	REAL250004686769	1	34	-1.0	-38.69	278.60	3.34	-35.35
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CSC=N1	REAL250004686770	0	26	-1.0	-45.77	247.79	2.45	-43.32
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CSC=N1	REAL250004686770	1	26	-1.0	-45.85	247.75	2.45	-43.40
CCNC(=O)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686771	0	36	-1.0	-43.41	307.24	2.34	-41.07
CCNC(=O)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686771	1	36	-1.0	-43.39	307.28	2.34	-41.05
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=COCC1	REAL250004686772	0	29	-1.0	-40.43	252.82	3.02	-37.41
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COCC1	REAL250004686772	1	29	-1.0	-40.42	252.86	3.02	-37.40
CCC(=O)NCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686773	0	33	-1.0	-41.39	285.10	1.68	-39.71
CCC(=O)NCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686773	1	33	-1.0	-41.38	285.15	1.69	-39.69
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CNC=C1	REAL250004686774	0	28	-1.0	-44.85	249.03	3.34	-41.51
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CNC=C1	REAL250004686774	1	28	-1.0	-44.86	249.07	3.36	-41.50
CN1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004686775	0	30	-1.0	-48.25	266.15	3.24	-45.01
CN1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004686775	1	30	-1.0	-48.21	267.12	3.27	-44.94
COCCOCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686776	0	34	-1.0	-42.93	294.34	2.66	-40.27
COCCOCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686776	1	34	-1.0	-42.90	294.38	2.66	-40.24
CCCC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686777	0	35	-1.0	-38.10	284.07	5.21	-32.89
CCCC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686777	1	35	-1.0	-38.10	284.11	5.21	-32.89
CC(C)C1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN1	REAL250004686778	0	36	-1.0	-49.44	305.88	4.03	-45.41
CC(C)C1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN1	REAL250004686778	1	36	-1.0	-49.41	305.93	4.03	-45.38
NC(=O)CSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686779	0	31	-1.0	-46.61	286.67	0.58	-46.03
NC(=O)CSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686779	1	31	-1.0	-46.58	286.72	0.58	-46.00
CC1=NON=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686780	0	28	-1.0	-39.75	254.87	2.71	-37.04
CC1=NON=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686780	1	28	-1.0	-39.76	254.92	2.73	-37.03
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CNC=N1	REAL250004686782	0	27	-1.0	-49.37	244.42	2.99	-46.38
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CNC=N1	REAL250004686782	1	27	-1.0	-49.37	244.46	3.00	-46.37
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COC=N1	REAL250004686783	0	26	-1.0	-45.84	239.54	0.05	-45.79
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=COC=N1	REAL250004686783	1	26	-1.0	-45.64	240.50	0.06	-45.58
C#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004686784	0	31	-1.0	-45.36	284.96	4.93	-40.43
C#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004686784	1	31	-1.0	-45.38	285.00	4.93	-40.45
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O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1CCC(=O)N1	REAL250004686786	0	31	-1.0	-39.38	267.47	1.05	-38.33
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CCCN(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686787	1	37	-1.0	-38.02	299.11	3.05	-34.97
CCCN(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686787	1	37	-1.0	-38.02	299.15	3.06	-34.96
COC(=O)NCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686788	0	34	-1.0	-42.19	297.77	0.89	-41.30
COC(=O)NCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686788	1	34	-1.0	-42.17	297.81	0.90	-41.27
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CN1C=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1=O	REAL250004686791	0	33	-1.0	-61.32	283.33	4.55	-56.77
CN1C=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1=O	REAL250004686791	1	33	-1.0	-61.30	283.42	4.55	-56.75
C#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686792	0	31	-1.0	-43.62	283.84	4.78	-38.84
C#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686792	1	31	-1.0	-43.59	283.88	4.78	-38.81
O=C(CC1=CCCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686793	0	37	-1.0	-38.85	302.01	6.38	-32.47
O=C(CC1=CCCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686793	1	37	-1.0	-38.87	302.06	6.39	-32.48
CC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN1	REAL250004686794	0	30	-1.0	-49.61	265.41	2.83	-46.78
CC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN1	REAL250004686794	1	30	-1.0	-49.59	265.46	2.83	-46.76
CCC(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)C	REAL250004686795	0	41	-1.0	-37.98	313.59	6.20	-31.78
CCC(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)C	REAL250004686795	1	41	-1.0	-37.97	313.64	6.20	-31.77
COCC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686796	0	33	-1.0	-37.71	277.28	2.92	-34.79
COCC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686796	1	33	-1.0	-37.67	277.32	2.92	-34.75
CC(C)(C)CCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686797	0	41	-1.0	-37.96	324.36	6.42	-31.54
CC(C)(C)CCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686797	1	41	-1.0	-37.97	324.41	6.42	-31.55
C=CCOCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686798	0	31	-1.0	-39.85	273.61	3.99	-35.86
C=CCOCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686798	1	31	-1.0	-39.83	273.66	3.99	-35.84
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC=C1F	REAL250004686799	0	33	-1.0	-38.05	288.18	6.18	-31.87
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC=C1F	REAL250004686799	1	33	-1.0	-38.03	288.22	6.18	-31.85
O=C(C=CC1CCOCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686800	0	38	-1.0	-39.65	313.12	4.64	-35.01
O=C(C=CC1CCOCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686800	1	38	-1.0	-39.64	313.16	4.65	-34.99
CC1=NN(C)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686801	0	33	-1.0	-40.18	284.65	3.84	-36.34
CC1=NN(C)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686801	1	33	-1.0	-40.15	284.70	3.85	-36.30
CCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686802	0	33	-1.0	-43.50	288.11	4.09	-39.41
CCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686802	1	33	-1.0	-43.54	288.07	4.09	-39.45
COC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686803	0	32	-1.0	-38.06	283.60	0.18	-37.88
COC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686803	1	32	-1.0	-38.01	283.55	0.18	-37.83
CCCCOCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686804	0	36	-1.0	-39.61	303.71	4.99	-34.62
CCCCOCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686804	1	36	-1.0	-39.57	303.75	5.00	-34.57
CC(C)(C)C(=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686805	0	34	-1.0	-41.77	283.42	4.24	-37.53
CC(C)(C)C(=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686805	1	34	-1.0	-41.78	283.47	4.24	-37.54
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(O)C1=CC=CC=C1	REAL250004686806	0	34	-1.0	-39.93	293.41	4.13	-35.80
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(O)C1=CC=CC=C1	REAL250004686806	1	34	-1.0	-39.96	293.45	4.13	-35.83
O=C(CC1CCOCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686807	0	37	-1.0	-38.06	297.02	4.03	-34.03
O=C(CC1CCOCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686807	1	37	-1.0	-38.03	297.07	4.05	-33.98
CSCC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686808	0	33	-1.0	-37.47	287.04	4.95	-32.52
CSCC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686808	1	33	-1.0	-37.51	287.08	4.95	-32.56
CC1=CC(=O)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN1	REAL250004686809	0	33	-1.0	-64.21	285.12	4.01	-60.20
CC1=CC(=O)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN1	REAL250004686809	1	33	-1.0	-64.18	285.18	4.01	-60.17
CC1=CC=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686810	0	32	-1.0	-42.12	272.51	4.40	-37.72
CC1=CC=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686810	1	32	-1.0	-42.11	272.56	4.40	-37.71
CC1CCCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004686811	0	39	-1.0	-38.39	300.84	6.15	-32.24
CC1CCCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004686811	1	39	-1.0	-38.39	300.89	6.15	-32.24
O=C(CCC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686812	0	33	-1.0	-37.89	278.21	5.48	-32.41
O=C(CCC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686812	1	33	-1.0	-37.91	278.25	5.49	-32.42
CC(C)C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686813	0	35	-1.0	-38.25	279.48	5.04	-33.21
CC(C)C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686813	1	35	-1.0	-38.16	279.53	5.04	-33.12
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCSCC1	REAL250004686814	0	34	-1.0	-36.92	285.86	5.43	-31.49
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCSCC1	REAL250004686814	1	34	-1.0	-37.45	286.58	5.46	-31.99
CC(C)N1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004686815	0	36	-1.0	-48.08	306.18	4.60	-43.48
CC(C)N1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004686815	1	36	-1.0	-48.08	306.14	4.60	-43.48
CC1CCC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004686816	0	42	-1.0	-37.83	319.77	6.82	-31.01
CC1CCC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004686816	1	42	-1.0	-37.87	319.82	6.83	-31.04
CC(CC1CCCC1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686817	0	42	-1.0	-38.27	326.89	7.03	-31.24
CC(CC1CCCC1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686817	1	42	-1.0	-38.27	326.94	7.04	-31.23
N#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004686818	0	30	-1.0	-42.95	278.61	4.14	-38.81
N#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004686818	1	30	-1.0	-42.97	278.56	4.13	-38.84
CC(C)C1=NOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686819	0	35	-1.0	-41.21	301.67	4.75	-36.46
CC(C)C1=NOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686819	1	35	-1.0	-41.22	301.71	4.76	-36.46
O=C(CC1=CC=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686820	0	32	-1.0	-40.80	280.01	4.35	-36.45
O=C(CC1=CC=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686820	1	32	-1.0	-40.81	279.96	4.35	-36.46
CN1CCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686821	0	35	-1.0	-39.75	286.91	2.63	-37.12
CN1CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686821	1	35	-1.0	-39.95	285.96	2.60	-37.35
CC1=CC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004686822	0	32	-1.0	-42.78	281.28	4.32	-38.46
CC1=CC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004686822	1	32	-1.0	-42.73	281.33	4.32	-38.41
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2CCC1O2	REAL250004686823	0	35	-1.0	-40.03	282.99	3.62	-36.41
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2CCC1O2	REAL250004686823	1	35	-1.0	-40.02	283.04	3.62	-36.40
NC1=NC=CN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686824	0	30	-1.0	-44.05	262.94	1.00	-43.05
NC1=NC=CN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686824	1	30	-1.0	-43.93	264.10	1.02	-42.91
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(=O)NC1CC1	REAL250004686825	0	31	-1.0	-43.12	273.95	1.69	-41.43
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(=O)NC1CC1	REAL250004686825	1	31	-1.0	-43.14	274.00	1.69	-41.45
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=NN1C	REAL250004686826	0	32	-1.0	-49.96	279.16	2.32	-47.64
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=NN1C	REAL250004686826	1	32	-1.0	-49.95	279.20	2.33	-47.62
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CS1	REAL250004686827	0	33	-1.0	-38.65	293.82	5.88	-32.77
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CS1	REAL250004686827	1	33	-1.0	-38.59	293.87	5.89	-32.70
CC(C)(C)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686828	0	38	-1.0	-37.97	302.87	5.63	-32.34
CC(C)(C)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686828	1	38	-1.0	-37.96	302.91	5.64	-32.32
O=C(CC1(O)CCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686829	0	37	-1.0	-37.06	295.45	3.45	-33.61
O=C(CC1(O)CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686829	1	37	-1.0	-37.08	295.50	3.45	-33.63
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC=CC1	REAL250004686830	0	31	-1.0	-38.26	261.65	4.94	-33.32
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC=CC1	REAL250004686830	1	31	-1.0	-38.27	261.70	4.95	-33.32
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2=CC=CC=C21	REAL250004686831	0	34	-1.0	-40.29	291.38	6.69	-33.60
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2=CC=CC=C21	REAL250004686831	1	34	-1.0	-40.29	291.42	6.69	-33.60
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CSC=C1	REAL250004686832	0	33	-1.0	-38.16	292.36	5.68	-32.48
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CSC=C1	REAL250004686832	1	33	-1.0	-38.18	292.41	5.69	-32.49
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=CO1	REAL250004686833	0	32	-1.0	-45.74	279.03	1.65	-44.09
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=CO1	REAL250004686833	1	32	-1.0	-45.79	278.99	1.65	-44.14
O=C(C=CC1CCCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686834	0	40	-1.0	-39.09	322.18	7.04	-32.05
O=C(C=CC1CCCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686834	1	40	-1.0	-39.08	322.23	7.05	-32.03
CC1CCC(=CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004686835	0	40	-1.0	-40.00	317.87	6.97	-33.03
CC1CCC(=CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004686835	1	40	-1.0	-39.61	316.92	6.95	-32.66
CSCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686836	0	36	-1.0	-38.96	313.87	5.97	-32.99
CSCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686836	1	36	-1.0	-38.94	313.91	5.97	-32.97
O=C(CC1CCOC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686837	0	34	-1.0	-38.54	279.48	3.19	-35.35
O=C(CC1CCOC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686837	1	34	-1.0	-38.51	279.53	3.19	-35.32
O=C(CC1=NNC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686838	0	30	-1.0	-43.35	264.23	2.58	-40.77
O=C(CC1=NNC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686838	1	30	-1.0	-43.38	264.19	2.58	-40.80
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCCCO1	REAL250004686839	0	32	-1.0	-42.52	270.50	3.88	-38.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCCCO1	REAL250004686839	1	32	-1.0	-42.45	270.55	3.89	-38.56
CC1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004686840	0	39	-1.0	-38.19	307.93	6.32	-31.87
CC1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004686840	1	39	-1.0	-38.17	307.98	6.33	-31.84
COC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004686842	0	32	-1.0	-45.44	285.01	0.85	-44.59
COC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004686842	1	32	-1.0	-45.42	285.98	0.88	-44.54
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=NC=C1F	REAL250004686843	0	29	-1.0	-38.72	261.36	3.81	-34.91
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=NC=C1F	REAL250004686843	1	29	-1.0	-38.69	261.32	3.81	-34.88
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCCCCC1	REAL250004686845	0	42	-1.0	-38.92	308.60	6.53	-32.39
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCCCCC1	REAL250004686845	1	42	-1.0	-38.92	308.65	6.53	-32.39
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CO1	REAL250004686846	0	33	-1.0	-40.23	285.24	5.23	-35.00
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CO1	REAL250004686846	1	33	-1.0	-40.23	285.29	5.24	-34.99
CC1=CC(F)=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686847	0	33	-1.0	-41.72	289.32	6.21	-35.51
CC1=CC(F)=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686847	1	33	-1.0	-41.64	289.36	6.22	-35.42
O=C(CC1CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686848	0	33	-1.0	-38.10	273.00	5.21	-32.89
O=C(CC1CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686848	1	33	-1.0	-38.05	273.05	5.21	-32.84
CCC(C)(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686849	0	38	-1.0	-37.48	293.56	5.54	-31.94
CCC(C)(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686849	1	38	-1.0	-37.47	293.60	5.54	-31.93
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCS1	REAL250004686850	0	31	-1.0	-40.30	270.72	4.80	-35.50
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCS1	REAL250004686850	1	31	-1.0	-40.23	270.76	4.81	-35.42
CC1=CC=C(C(C)C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686851	0	36	-1.0	-40.79	307.14	6.05	-34.74
CC1=CC=C(C(C)C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686851	1	36	-1.0	-40.72	307.19	6.05	-34.67
CN1CCOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004686852	0	36	-1.0	-39.64	294.88	1.81	-37.83
CN1CCOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004686852	1	36	-1.0	-39.60	294.92	1.81	-37.79
CC1=NC(C)=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686853	0	32	-1.0	-42.10	279.47	1.53	-40.57
CC1=NC(C)=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686853	1	32	-1.0	-42.11	279.51	1.53	-40.58
CN(C)C(=O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686854	0	33	-1.0	-45.30	279.58	4.04	-41.26
CN(C)C(=O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686854	1	33	-1.0	-45.29	279.63	4.05	-41.24
O=C(CCCC1CCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686855	0	42	-1.0	-38.08	333.34	7.33	-30.75
O=C(CCCC1CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686855	1	42	-1.0	-38.02	333.38	7.33	-30.69
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(F)(F)F	REAL250004686856	0	29	-1.0	-36.51	260.26	4.15	-32.36
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(F)(F)F	REAL250004686856	1	29	-1.0	-36.54	260.31	4.15	-32.39
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC(=O)N1	REAL250004686857	0	30	-1.0	-38.51	266.12	2.35	-36.16
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC(=O)N1	REAL250004686857	1	30	-1.0	-38.56	266.16	2.35	-36.21
O=C(CCC1CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686858	0	36	-1.0	-37.96	295.85	6.02	-31.94
O=C(CCC1CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686858	1	36	-1.0	-37.90	295.90	6.03	-31.87
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCC1	REAL250004686859	0	39	-1.0	-38.55	306.37	6.33	-32.22
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCC1	REAL250004686859	1	39	-1.0	-38.03	307.38	6.35	-31.68
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(F)=C1	REAL250004686860	0	33	-1.0	-42.30	287.45	6.23	-36.07
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(F)=C1	REAL250004686860	1	33	-1.0	-42.27	287.50	6.24	-36.03
NC(=O)C1=CNC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686861	0	32	-1.0	-45.97	284.61	-0.01	-45.98
NC(=O)C1=CNC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686861	1	32	-1.0	-45.99	284.65	0.01	-45.98
CC1=CSC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686862	0	30	-1.0	-40.12	269.74	5.09	-35.03
CC1=CSC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686862	1	30	-1.0	-40.15	269.78	5.09	-35.06
N#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)S1	REAL250004686863	0	28	-1.0	-39.82	275.23	5.06	-34.76
N#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)S1	REAL250004686863	1	28	-1.0	-39.80	275.28	5.06	-34.74
CC1=CC(C)=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686864	0	33	-1.0	-43.91	284.53	4.98	-38.93
CC1=CC(C)=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686864	1	33	-1.0	-43.89	284.57	4.98	-38.91
O=C(CCN1C=CC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686865	0	34	-1.0	-38.28	293.32	6.02	-32.26
O=C(CCN1C=CC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686865	1	34	-1.0	-38.34	293.36	6.03	-32.31
C=CCOCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686866	0	37	-1.0	-39.61	316.06	4.56	-35.05
C=CCOCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686866	1	37	-1.0	-39.60	316.11	4.56	-35.04
CC1=CN=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686867	0	32	-1.0	-42.04	277.98	4.35	-37.69
CC1=CN=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686867	1	32	-1.0	-42.05	277.94	4.35	-37.70
O=C(CCC(F)(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686868	0	29	-1.0	-37.18	265.77	4.33	-32.85
O=C(CCC(F)(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686868	1	29	-1.0	-37.14	265.81	4.33	-32.81
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC12CCOCC2	REAL250004686869	0	38	-1.0	-39.47	307.98	4.49	-34.98
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC12CCOCC2	REAL250004686869	1	38	-1.0	-39.49	308.03	4.50	-34.99
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)OC=N1	REAL250004686870	0	29	-1.0	-41.76	257.48	0.79	-40.97
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)OC=N1	REAL250004686870	1	29	-1.0	-41.76	257.53	0.80	-40.96
CN1CCCC[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686871	0	38	-1.0	-39.09	300.70	3.28	-35.81
CN1CCCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686871	1	38	-1.0	-39.06	300.75	3.29	-35.77
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C2CCCC21	REAL250004686872	0	34	-1.0	-39.29	273.60	5.83	-33.46
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2CCCC21	REAL250004686872	1	34	-1.0	-39.28	273.65	5.84	-33.44
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004686873	0	33	-1.0	-38.50	275.40	5.31	-33.19
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004686873	1	33	-1.0	-38.46	275.44	5.31	-33.15
O=C(CC1CCCCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686874	0	42	-1.0	-38.31	318.30	6.80	-31.51
O=C(CC1CCCCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686874	1	42	-1.0	-38.28	318.35	6.81	-31.47
N#CC1=CNC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686875	0	29	-1.0	-38.95	268.70	3.71	-35.24
N#CC1=CNC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686875	1	29	-1.0	-38.78	269.72	3.74	-35.04
O=C(C#CC1=CC=CC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686876	0	32	-1.0	-42.90	293.26	6.84	-36.06
O=C(C#CC1=CC=CC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686876	1	32	-1.0	-42.84	293.30	6.84	-36.00
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN(C)N=C1	REAL250004686877	0	36	-1.0	-41.83	306.18	4.50	-37.33
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN(C)N=C1	REAL250004686877	1	36	-1.0	-41.84	306.14	4.48	-37.36
O=C(CCC1=COC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686878	0	33	-1.0	-39.72	288.27	4.91	-34.81
O=C(CCC1=COC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686878	1	33	-1.0	-39.71	288.32	4.92	-34.79
CC1=CC=CN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686879	0	32	-1.0	-46.02	274.60	4.44	-41.58
CC1=CC=CN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686879	1	32	-1.0	-46.05	274.55	4.44	-41.61
CC(C)=C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686880	0	33	-1.0	-40.62	269.13	5.13	-35.49
CC(C)=C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686880	1	33	-1.0	-40.37	270.25	5.15	-35.22
CC1(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1(C)C	REAL250004686881	0	39	-1.0	-39.14	307.49	6.29	-32.85
CC1(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1(C)C	REAL250004686881	1	39	-1.0	-39.14	307.53	6.29	-32.85
O=C(CCC1=NN=CN1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686882	0	32	-1.0	-47.60	281.52	4.36	-43.24
O=C(CCC1=NN=CN1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686882	1	32	-1.0	-47.57	281.56	4.37	-43.20
CNS(=O)(=O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686883	0	31	-1.0	-46.41	282.56	-1.40	-47.81
CNS(=O)(=O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686883	1	31	-1.0	-46.38	282.61	-1.40	-47.78
CSC=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686884	0	28	-1.0	-40.45	261.74	4.10	-36.35
CSC=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686884	1	28	-1.0	-40.43	261.78	4.11	-36.32
O=C(CCC1CCOC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686885	0	37	-1.0	-39.01	300.55	3.92	-35.09
O=C(CCC1CCOC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686885	1	37	-1.0	-39.03	300.59	3.93	-35.10
N#CC1=CSC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686886	0	28	-1.0	-38.21	274.55	4.87	-33.34
N#CC1=CSC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686886	1	28	-1.0	-38.19	274.59	4.87	-33.32
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)(F)C(F)F	REAL250004686887	0	26	-1.0	-36.76	249.63	3.64	-33.12
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)(F)C(F)F	REAL250004686887	1	26	-1.0	-36.71	249.67	3.65	-33.06
O=C(CN1C=CN=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686888	0	29	-1.0	-43.70	259.24	2.27	-41.43
O=C(CN1C=CN=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686888	1	29	-1.0	-43.72	259.20	2.27	-41.45
O=CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004686889	0	30	-1.0	-38.17	272.95	2.88	-35.29
O=CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004686889	1	30	-1.0	-38.20	272.99	2.88	-35.32
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CN1	REAL250004686890	0	31	-1.0	-44.95	266.96	3.92	-41.03
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CN1	REAL250004686890	1	31	-1.0	-44.93	267.00	3.92	-41.01
C=CCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686891	0	33	-1.0	-38.22	281.94	5.29	-32.93
C=CCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686891	1	33	-1.0	-38.19	281.99	5.29	-32.90
CC1=CC=C(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686892	0	36	-1.0	-40.59	310.19	5.89	-34.70
CC1=CC=C(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686892	1	36	-1.0	-40.61	310.23	5.91	-34.70
COC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004686893	0	33	-1.0	-44.69	289.94	2.33	-42.36
COC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004686893	1	33	-1.0	-44.77	289.90	2.32	-42.45
O=C(COC1CCOC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686894	0	35	-1.0	-39.76	296.11	2.85	-36.91
O=C(COC1CCOC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686894	1	35	-1.0	-40.00	295.14	2.82	-37.18
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC12CCCC2	REAL250004686895	0	37	-1.0	-39.35	300.56	6.34	-33.01
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC12CCCC2	REAL250004686895	1	37	-1.0	-39.37	300.61	6.34	-33.03
O=CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CS1	REAL250004686896	0	29	-1.0	-40.51	274.88	4.21	-36.30
O=CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CS1	REAL250004686896	1	29	-1.0	-40.49	274.92	4.21	-36.28
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC(F)(F)C1	REAL250004686897	0	30	-1.0	-36.83	265.08	4.60	-32.23
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC(F)(F)C1	REAL250004686897	1	30	-1.0	-36.86	265.13	4.61	-32.25
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC(=O)NC=C1	REAL250004686898	0	30	-1.0	-42.99	266.47	2.39	-40.60
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC(=O)NC=C1	REAL250004686898	1	30	-1.0	-42.96	266.51	2.39	-40.57
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCCC1	REAL250004686899	0	31	-1.0	-40.93	261.81	5.03	-35.90
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCCC1	REAL250004686899	1	31	-1.0	-41.07	262.85	5.05	-36.02
CC1=NNC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686900	0	33	-1.0	-40.13	286.94	3.04	-37.09
CC1=NNC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686900	1	33	-1.0	-40.10	286.98	3.04	-37.06
CN1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686901	0	31	-1.0	-45.44	271.54	5.08	-40.36
CN1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686901	1	31	-1.0	-45.37	271.58	5.08	-40.29
O=C(C=C1CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686902	0	31	-1.0	-40.77	265.26	5.17	-35.60
O=C(C=C1CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686902	1	31	-1.0	-40.73	265.30	5.18	-35.55
COCC(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686903	0	36	-1.0	-38.83	297.30	3.65	-35.18
COCC(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686903	1	36	-1.0	-38.84	297.35	3.66	-35.18
O=C(CC1CCCCO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686904	0	37	-1.0	-39.63	300.23	5.01	-34.62
O=C(CC1CCCCO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686904	1	37	-1.0	-39.61	300.28	5.01	-34.60
CC(C)N1N=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686905	0	36	-1.0	-39.22	303.49	4.78	-34.44
CC(C)N1N=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686905	1	36	-1.0	-39.34	302.47	4.75	-34.59
O=C(CC1=CC=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686906	0	32	-1.0	-40.80	280.01	4.35	-36.45
O=C(CC1=CC=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686906	1	32	-1.0	-40.81	279.96	4.35	-36.46
O=C(CC1=CC=C(O)C=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686907	0	34	-1.0	-40.66	297.16	3.30	-37.36
O=C(CC1=CC=C(O)C=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686907	1	34	-1.0	-40.69	297.20	3.31	-37.38
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCNC(=O)C1	REAL250004686908	0	34	-1.0	-44.83	283.35	1.71	-43.12
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCNC(=O)C1	REAL250004686908	1	34	-1.0	-44.82	283.39	1.71	-43.11
CC1(C)CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004686909	0	42	-1.0	-38.13	321.06	6.60	-31.53
CC1(C)CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004686909	1	42	-1.0	-38.13	321.12	6.60	-31.53
COC(=O)C(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686910	0	35	-1.0	-40.01	298.07	4.57	-35.44
COC(=O)C(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686910	1	35	-1.0	-39.99	298.11	4.57	-35.42
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)=C1CCCC1	REAL250004686911	0	34	-1.0	-41.44	285.86	5.83	-35.61
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)=C1CCCC1	REAL250004686911	1	34	-1.0	-41.41	285.90	5.84	-35.57
CCC1=CC=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686912	0	36	-1.0	-41.31	295.40	6.83	-34.48
CCC1=CC=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686912	1	36	-1.0	-41.18	294.38	6.82	-34.36
CCC1(C)CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686913	0	36	-1.0	-39.19	289.30	5.74	-33.45
CCC1(C)CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686913	1	36	-1.0	-39.20	289.34	5.74	-33.46
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC12CCC2	REAL250004686914	0	34	-1.0	-39.57	281.84	5.88	-33.69
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC12CCC2	REAL250004686914	1	34	-1.0	-39.56	281.89	5.89	-33.67
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CC(F)=C1	REAL250004686915	0	29	-1.0	-37.76	262.95	3.78	-33.98
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CC(F)=C1	REAL250004686915	1	29	-1.0	-37.78	262.91	3.78	-34.00
CCC(=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)CC	REAL250004686916	0	36	-1.0	-39.55	295.67	5.97	-33.58
CCC(=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)CC	REAL250004686916	1	36	-1.0	-39.53	295.72	5.97	-33.56
CC1=CC(=O)NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686917	0	33	-1.0	-38.22	283.74	3.11	-35.11
CC1=CC(=O)NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686917	1	33	-1.0	-38.21	283.78	3.11	-35.10
N#CC1=NN(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004686918	0	30	-1.0	-45.51	281.45	4.42	-41.09
N#CC1=NN(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004686918	1	30	-1.0	-45.55	281.41	4.41	-41.14
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CNC(C2CC2)=N1	REAL250004686919	0	34	-1.0	-49.60	296.55	4.37	-45.23
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CNC(C2CC2)=N1	REAL250004686919	1	34	-1.0	-49.59	296.59	4.37	-45.22
CC1CCC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004686920	0	39	-1.0	-37.83	309.86	6.40	-31.43
CC1CCC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004686920	1	39	-1.0	-37.97	308.89	6.39	-31.58
CCC(CC)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686921	0	38	-1.0	-38.06	296.91	5.73	-32.33
CCC(CC)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686921	1	38	-1.0	-38.03	296.96	5.73	-32.30
CC=C(C=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)CC	REAL250004686922	0	37	-1.0	-40.61	310.06	6.39	-34.22
CC=C(C=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)CC	REAL250004686922	1	37	-1.0	-40.55	310.12	6.39	-34.16
CC1CCC(=CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004686923	0	37	-1.0	-39.71	301.42	6.38	-33.33
CC1CCC(=CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004686923	1	37	-1.0	-39.69	301.46	6.39	-33.30
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCSC1	REAL250004686924	0	31	-1.0	-37.31	268.99	4.73	-32.58
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCSC1	REAL250004686924	1	31	-1.0	-37.26	269.03	4.73	-32.53
CC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004686925	0	33	-1.0	-38.42	272.83	5.08	-33.34
CC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004686925	1	33	-1.0	-38.40	272.88	5.09	-33.31
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)=C1CCCC1	REAL250004686926	0	37	-1.0	-40.70	297.26	6.47	-34.23
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)=C1CCCC1	REAL250004686926	1	37	-1.0	-40.69	297.31	6.48	-34.21
CN1C=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686927	0	30	-1.0	-50.24	266.16	4.68	-45.56
CN1C=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686927	1	30	-1.0	-50.30	266.12	4.68	-45.62
COC(=O)CC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686928	0	35	-1.0	-40.10	296.17	4.47	-35.63
COC(=O)CC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686928	1	35	-1.0	-40.05	296.22	4.47	-35.58
CC1=C(C)OC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004686929	0	33	-1.0	-43.64	286.26	4.91	-38.73
CC1=C(C)OC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004686929	1	33	-1.0	-43.63	286.30	4.91	-38.72
C=CCC(CC=C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686930	0	37	-1.0	-37.22	299.23	6.67	-30.55
C=CCC(CC=C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686930	1	37	-1.0	-37.22	299.62	6.69	-30.53
CC1=CC(C)=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004686931	0	34	-1.0	-40.24	288.49	4.52	-35.72
CC1=CC(C)=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004686931	1	34	-1.0	-40.21	288.53	4.52	-35.69
CCC1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686932	0	37	-1.0	-40.73	304.36	5.17	-35.56
CCC1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686932	1	37	-1.0	-40.65	304.41	5.17	-35.48
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1F	REAL250004686933	0	33	-1.0	-43.07	286.36	6.19	-36.88
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1F	REAL250004686933	1	33	-1.0	-43.00	286.41	6.19	-36.81
CSCCC(O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686934	0	34	-1.0	-38.97	301.88	2.99	-35.98
CSCCC(O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686934	1	34	-1.0	-38.92	301.93	3.00	-35.92
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H](O)C1=CC=CC=C1	REAL250004686935	0	34	-1.0	-39.61	293.21	4.06	-35.55
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H](O)C1=CC=CC=C1	REAL250004686935	1	34	-1.0	-37.38	294.27	4.11	-33.27
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H](O)C1=CC=CC=C1	REAL250004686936	0	34	-1.0	-39.73	293.03	4.09	-35.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H](O)C1=CC=CC=C1	REAL250004686936	1	34	-1.0	-39.73	293.08	4.10	-35.63
CC(C)(C)C(O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686937	0	36	-1.0	-36.24	281.99	3.41	-32.83
CC(C)(C)C(O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686937	1	36	-1.0	-36.24	282.03	3.42	-32.82
CC1(C)C[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686938	0	33	-1.0	-38.82	273.24	5.16	-33.66
CC1(C)C[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686938	1	33	-1.0	-38.74	273.28	5.17	-33.57
CNC(=O)NCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686939	0	32	-1.0	-42.49	279.66	-0.47	-42.96
CNC(=O)NCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686939	1	32	-1.0	-42.48	279.71	-0.48	-42.96
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004686940	0	32	-1.0	-45.99	279.21	4.38	-41.61
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004686940	1	32	-1.0	-45.99	279.16	4.38	-41.61
CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686941	0	33	-1.0	-40.65	287.77	5.09	-35.56
CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686941	1	33	-1.0	-40.66	287.82	5.09	-35.57
CCCC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)C	REAL250004686942	0	41	-1.0	-39.16	316.58	6.68	-32.48
CCCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)C	REAL250004686942	1	41	-1.0	-39.14	316.64	6.68	-32.46
CC(C)C1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004686943	0	35	-1.0	-44.68	303.43	4.96	-39.72
CC(C)C1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004686943	1	35	-1.0	-44.68	303.47	4.96	-39.72
CCC(C)C(O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686944	0	36	-1.0	-38.05	290.97	3.06	-34.99
CCC(C)C(O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686944	1	36	-1.0	-37.25	291.97	3.10	-34.15
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC(=O)C1	REAL250004686945	0	29	-1.0	-38.20	254.56	3.52	-34.68
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC(=O)C1	REAL250004686945	1	29	-1.0	-38.20	254.60	3.52	-34.68
CN1CCOCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686946	0	36	-1.0	-39.24	291.97	0.87	-38.37
CN1CCOCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686946	1	36	-1.0	-39.24	292.01	0.87	-38.37
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CO1	REAL250004686947	0	26	-1.0	-41.33	239.56	0.17	-41.16
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CO1	REAL250004686947	1	26	-1.0	-41.38	239.51	0.17	-41.21
CC(C)N1C=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686948	0	37	-1.0	-39.78	297.79	6.60	-33.18
CC(C)N1C=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686948	1	37	-1.0	-39.80	297.83	6.59	-33.21
CC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCC1=O	REAL250004686949	0	38	-1.0	-38.27	305.51	5.25	-33.02
CC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCC1=O	REAL250004686949	1	38	-1.0	-38.25	305.56	5.25	-33.00
CC1CC(=O)CCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686950	0	38	-1.0	-38.29	300.88	5.21	-33.08
CC1CC(=O)CCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686950	1	38	-1.0	-38.24	300.93	5.21	-33.03
CC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCCCC1	REAL250004686951	0	42	-1.0	-37.68	313.91	6.68	-31.00
CC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCCCC1	REAL250004686951	1	42	-1.0	-37.72	313.96	6.68	-31.04
CC1=NN=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686952	0	31	-1.0	-37.41	268.44	3.28	-34.13
CC1=NN=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686952	1	31	-1.0	-37.42	268.48	3.28	-34.14
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCCO1	REAL250004686953	0	35	-1.0	-40.82	283.41	4.61	-36.21
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCCO1	REAL250004686953	1	35	-1.0	-40.79	283.46	4.63	-36.16
O=C(CN1CCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686954	0	35	-1.0	-38.43	281.10	2.38	-36.05
O=C(CN1CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686954	1	35	-1.0	-38.41	281.14	2.38	-36.03
O=C(CN1CCOCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686955	0	36	-1.0	-38.97	292.60	1.15	-37.82
O=C(CN1CCOCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686955	1	36	-1.0	-38.98	292.64	1.15	-37.83
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(O)=C1	REAL250004686956	0	34	-1.0	-43.06	291.74	4.56	-38.50
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(O)=C1	REAL250004686956	1	34	-1.0	-43.07	291.78	4.57	-38.50
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(O)C=C1O	REAL250004686957	0	32	-1.0	-43.26	281.30	1.08	-42.18
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(O)C=C1O	REAL250004686957	1	32	-1.0	-43.22	281.35	1.08	-42.14
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC(F)=CC=C1O	REAL250004686958	0	31	-1.0	-43.62	276.74	3.98	-39.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC(F)=CC=C1O	REAL250004686958	1	31	-1.0	-43.63	276.79	3.98	-39.65
CSC(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686959	0	33	-1.0	-41.12	286.69	4.98	-36.14
CSC(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686959	1	33	-1.0	-41.07	286.74	4.97	-36.10
CN1C(=O)C=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686960	0	33	-1.0	-38.04	280.68	4.16	-33.88
CN1C(=O)C=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686960	1	33	-1.0	-38.16	279.41	4.13	-34.03
NC(=O)NC1(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004686961	0	33	-1.0	-44.98	289.83	-0.79	-45.77
NC(=O)NC1(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004686961	1	33	-1.0	-44.93	289.90	-0.78	-45.71
CCCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004686962	0	35	-1.0	-48.51	305.68	3.42	-45.09
CCCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004686962	1	35	-1.0	-48.57	305.63	3.42	-45.15
CC1=CC(F)=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686963	0	33	-1.0	-37.68	283.73	6.22	-31.46
CC1=CC(F)=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686963	1	33	-1.0	-37.69	283.77	6.23	-31.46
CCC(SC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686964	0	33	-1.0	-36.77	286.98	5.07	-31.70
CCC(SC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686964	1	33	-1.0	-36.72	287.03	5.07	-31.65
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=CC=C1	REAL250004686965	0	34	-1.0	-37.74	288.67	5.88	-31.86
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=CC=C1	REAL250004686965	1	34	-1.0	-37.75	288.72	5.88	-31.87
CCN(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004686966	0	38	-1.0	-38.20	303.48	3.64	-34.56
CCN(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004686966	1	38	-1.0	-38.14	303.52	3.64	-34.50
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NNC=N1	REAL250004686967	0	26	-1.0	-48.24	238.12	2.57	-45.67
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NNC=N1	REAL250004686967	1	26	-1.0	-48.25	238.16	2.57	-45.68
C=CC(=O)NCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686968	0	34	-1.0	-44.42	299.08	2.03	-42.39
C=CC(=O)NCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686968	1	34	-1.0	-44.40	299.13	2.03	-42.37
CC1(OCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCC1	REAL250004686969	0	37	-1.0	-39.96	302.28	5.17	-34.79
CC1(OCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCC1	REAL250004686969	1	37	-1.0	-39.94	302.32	5.18	-34.76
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCCO1	REAL250004686970	0	34	-1.0	-39.81	279.34	4.41	-35.40
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCCO1	REAL250004686970	1	34	-1.0	-39.84	279.39	4.41	-35.43
NC(=O)C1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004686971	0	31	-1.0	-39.46	284.35	0.34	-39.12
NC(=O)C1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004686971	1	31	-1.0	-39.45	284.40	0.34	-39.11
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCC1	REAL250004686972	0	34	-1.0	-40.98	278.70	5.73	-35.25
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCC1	REAL250004686972	1	34	-1.0	-41.07	277.74	5.72	-35.35
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CC(=O)N1	REAL250004686973	0	33	-1.0	-41.56	282.18	3.06	-38.50
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CC(=O)N1	REAL250004686973	1	33	-1.0	-41.56	282.22	3.06	-38.50
CC1=NNC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1=O	REAL250004686974	0	31	-1.0	-39.59	276.84	0.92	-38.67
CC1=NNC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1=O	REAL250004686974	1	31	-1.0	-39.54	276.89	0.93	-38.61
CCC(C)OCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686975	0	36	-1.0	-39.85	301.75	4.95	-34.90
CCC(C)OCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686975	1	36	-1.0	-39.81	301.80	4.95	-34.86
CC(C)C(O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686976	0	36	-1.0	-40.07	294.98	2.76	-37.31
CC(C)C(O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686976	1	36	-1.0	-40.06	295.02	2.76	-37.30
CCC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N(C)C	REAL250004686977	1	37	-1.0	-39.16	288.99	2.84	-36.32
CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N(C)C	REAL250004686977	1	37	-1.0	-37.36	285.38	2.92	-34.44
O=C(CC1COC(=O)C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686978	0	33	-1.0	-40.85	282.20	4.36	-36.49
O=C(CC1COC(=O)C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686978	1	33	-1.0	-40.84	282.24	4.36	-36.48
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NC=N1	REAL250004686979	0	31	-1.0	-42.93	275.47	4.18	-38.75
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NC=N1	REAL250004686979	1	31	-1.0	-42.83	275.51	4.18	-38.65
O=C(CC1=CC=CO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686980	0	30	-1.0	-40.18	265.86	4.27	-35.91
O=C(CC1=CC=CO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686980	1	30	-1.0	-40.17	265.90	4.27	-35.90
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC2=C(C=CO2)N1	REAL250004686981	0	31	-1.0	-41.13	275.70	3.49	-37.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC2=C(C=CO2)N1	REAL250004686981	1	31	-1.0	-41.12	275.74	3.49	-37.63
CCCC(O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686982	0	36	-1.0	-40.08	299.81	3.03	-37.05
CCCC(O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686982	1	36	-1.0	-40.08	299.85	3.03	-37.05
CC1(C)CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686983	0	33	-1.0	-38.71	272.21	5.14	-33.57
CC1(C)CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686983	1	33	-1.0	-38.71	272.26	5.15	-33.56
N#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004686984	0	29	-1.0	-38.53	269.90	3.57	-34.96
N#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004686984	1	29	-1.0	-38.53	269.95	3.57	-34.96
CCOC=C(C#N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686985	0	32	-1.0	-49.93	291.77	3.88	-46.05
CCOC=C(C#N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686985	1	32	-1.0	-49.89	291.81	3.88	-46.01
O=C(CCCN1C=CC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686986	0	37	-1.0	-40.33	314.81	6.83	-33.50
O=C(CCCN1C=CC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686986	1	37	-1.0	-40.37	314.86	6.84	-33.53
CCC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004686987	0	32	-1.0	-45.49	284.00	1.58	-43.91
CCC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004686987	1	32	-1.0	-45.46	284.04	1.59	-43.87
COC(=O)CCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686988	0	35	-1.0	-43.19	303.09	4.76	-38.43
COC(=O)CCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686988	1	35	-1.0	-43.16	303.14	4.76	-38.40
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(F)C=N1	REAL250004686989	0	29	-1.0	-42.34	264.17	3.83	-38.51
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(F)C=N1	REAL250004686989	1	29	-1.0	-42.36	264.12	3.81	-38.55
CCC(C)=C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686990	0	36	-1.0	-40.14	288.34	5.81	-34.33
CCC(C)=C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686990	1	36	-1.0	-39.88	289.51	5.84	-34.04
O=C(CCCCO)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686991	0	33	-1.0	-39.85	280.55	1.39	-38.46
O=C(CCCCO)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686991	1	33	-1.0	-39.84	280.60	1.39	-38.45
CC1=NSC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686992	0	29	-1.0	-36.46	263.82	3.73	-32.73
CC1=NSC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686992	1	29	-1.0	-36.45	263.87	3.74	-32.71
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCCS1	REAL250004686993	0	34	-1.0	-41.76	288.05	5.44	-36.32
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCCS1	REAL250004686993	1	34	-1.0	-41.71	288.10	5.44	-36.27
O=C(CC(=O)NC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686994	0	34	-1.0	-45.06	293.81	3.79	-41.27
O=C(CC(=O)NC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686994	1	34	-1.0	-45.07	293.85	3.80	-41.27
C#CCNC(=O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686995	0	32	-1.0	-44.82	289.48	3.45	-41.37
C#CCNC(=O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686995	1	32	-1.0	-44.78	289.53	3.45	-41.33
CC1CCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686996	0	36	-1.0	-38.49	290.07	5.62	-32.87
CC1CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686996	1	36	-1.0	-38.41	290.12	5.62	-32.79
CC1OCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686997	0	34	-1.0	-38.98	276.84	3.12	-35.86
CC1OCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686997	1	34	-1.0	-38.96	276.88	3.12	-35.84
COCCCOCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004686998	0	37	-1.0	-41.24	315.88	3.28	-37.96
COCCCOCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004686998	1	37	-1.0	-41.26	315.93	3.29	-37.97
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC=CO1	REAL250004686999	0	32	-1.0	-39.22	270.99	4.69	-34.53
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC=CO1	REAL250004686999	1	32	-1.0	-39.17	271.04	4.69	-34.48
CC(C)(C)OCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687000	0	36	-1.0	-39.90	295.01	4.53	-35.37
CC(C)(C)OCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687000	1	36	-1.0	-39.88	295.06	4.53	-35.35
N#CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN1	REAL250004687001	0	29	-1.0	-38.72	269.63	3.61	-35.11
N#CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN1	REAL250004687001	1	29	-1.0	-38.71	269.67	3.62	-35.09
COCCCC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687002	0	39	-1.0	-39.00	318.21	4.28	-34.72
COCCCC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687002	1	39	-1.0	-39.01	318.26	4.28	-34.73
CCC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687003	0	35	-1.0	-45.55	300.69	5.15	-40.40
CCC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687003	1	35	-1.0	-45.52	300.74	5.16	-40.36
O=C(CCCC(F)(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687004	0	32	-1.0	-39.08	287.26	5.11	-33.97
O=C(CCCC(F)(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687004	1	32	-1.0	-39.03	287.31	5.11	-33.92
CCCC(=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)CCC	REAL250004687005	0	42	-1.0	-39.46	338.67	7.52	-31.94
CCCC(=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)CCC	REAL250004687005	1	42	-1.0	-39.41	338.72	7.52	-31.89
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC=C1O	REAL250004687006	0	34	-1.0	-41.60	292.52	3.39	-38.21
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC=C1O	REAL250004687006	1	34	-1.0	-41.57	292.56	3.39	-38.18
CC1=CC(O)=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687007	0	34	-1.0	-43.59	293.93	3.29	-40.30
CC1=CC(O)=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687007	1	34	-1.0	-43.61	293.97	3.30	-40.31
CSC(C)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687008	0	36	-1.0	-40.74	308.61	5.73	-35.01
CSC(C)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687008	1	36	-1.0	-40.70	308.65	5.71	-34.99
C#CCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687009	0	34	-1.0	-39.17	296.41	6.03	-33.14
C#CCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687009	1	34	-1.0	-39.22	296.46	6.03	-33.19
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(O)C=C1F	REAL250004687010	0	31	-1.0	-41.41	277.02	2.72	-38.69
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(O)C=C1F	REAL250004687010	1	31	-1.0	-41.33	277.06	2.72	-38.61
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(C)=N1	REAL250004687011	0	34	-1.0	-38.70	288.62	4.08	-34.62
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(C)=N1	REAL250004687011	1	34	-1.0	-38.72	288.77	4.09	-34.63
CCC1=NN(C)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687012	0	36	-1.0	-40.24	306.14	4.55	-35.69
CCC1=NN(C)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687012	1	36	-1.0	-40.21	306.19	4.55	-35.66
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC2=C(CCC2)N1	REAL250004687013	0	35	-1.0	-40.92	294.30	5.15	-35.77
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC2=C(CCC2)N1	REAL250004687013	1	35	-1.0	-40.91	294.34	5.15	-35.76
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1SCCS1	REAL250004687014	0	29	-1.0	-42.77	269.45	4.85	-37.92
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1SCCS1	REAL250004687014	1	29	-1.0	-42.77	269.49	4.85	-37.92
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)N=N1	REAL250004687015	0	34	-1.0	-36.61	289.57	3.89	-32.72
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)N=N1	REAL250004687015	1	34	-1.0	-36.62	289.61	3.89	-32.73
CC1(C)CCCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687016	0	42	-1.0	-38.32	320.04	6.56	-31.76
CC1(C)CCCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687016	1	42	-1.0	-38.30	320.09	6.57	-31.73
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC(F)=N1	REAL250004687017	0	29	-1.0	-48.22	265.19	3.71	-44.51
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC(F)=N1	REAL250004687017	1	29	-1.0	-48.20	265.14	3.70	-44.50
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC(=O)N1	REAL250004687018	0	33	-1.0	-41.57	287.65	2.97	-38.60
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC(=O)N1	REAL250004687018	1	33	-1.0	-41.56	287.70	2.97	-38.59
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=NC=N1	REAL250004687019	0	32	-1.0	-42.51	279.56	5.35	-37.16
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=NC=N1	REAL250004687019	1	32	-1.0	-42.41	279.51	5.34	-37.07
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1CCCO1	REAL250004687020	0	31	-1.0	-40.58	261.14	3.60	-36.98
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CCCO1	REAL250004687020	1	31	-1.0	-40.59	261.18	3.62	-36.97
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1CCCO1	REAL250004687021	0	31	-1.0	-40.35	261.52	3.62	-36.73
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1CCCO1	REAL250004687021	1	31	-1.0	-40.32	261.57	3.62	-36.70
COC(=O)N[C@@H](C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687022	0	34	-1.0	-39.88	294.43	1.14	-38.74
COC(=O)N[C@@H](C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687022	1	34	-1.0	-38.17	295.44	1.17	-37.00
C#CCOCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687023	0	32	-1.0	-40.05	287.45	3.76	-36.29
C#CCOCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687023	1	32	-1.0	-39.98	287.49	3.77	-36.21
CC(O)(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004687024	0	37	-1.0	-39.39	297.13	3.47	-35.92
CC(O)(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004687024	1	37	-1.0	-39.34	297.18	3.47	-35.87
CCC(CC)C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687025	0	41	-1.0	-38.10	311.42	6.17	-31.93
CCC(CC)C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687025	1	41	-1.0	-38.09	311.48	6.18	-31.91
CC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCO1	REAL250004687026	0	37	-1.0	-37.94	298.84	4.04	-33.90
CC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCO1	REAL250004687026	1	37	-1.0	-37.93	298.88	4.05	-33.88
CC1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687027	0	36	-1.0	-38.52	288.64	5.67	-32.85
CC1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687027	1	36	-1.0	-38.51	288.68	5.67	-32.84
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(O)C(F)=C1	REAL250004687028	0	31	-1.0	-39.07	278.68	2.72	-36.35
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(O)C(F)=C1	REAL250004687028	1	31	-1.0	-39.06	278.72	2.73	-36.33
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CN=C1	REAL250004687029	0	28	-1.0	-38.07	250.49	3.51	-34.56
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CN=C1	REAL250004687029	1	28	-1.0	-38.10	250.45	3.49	-34.61
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NC=CC=C1O	REAL250004687030	1	30	-1.0	-47.95	267.56	2.21	-45.74
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NC=CC=C1O	REAL250004687030	1	30	-1.0	-47.92	267.60	2.21	-45.71
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC12CCOC2	REAL250004687031	0	35	-1.0	-38.63	290.04	3.89	-34.74
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC12CCOC2	REAL250004687031	1	35	-1.0	-38.55	290.08	3.90	-34.65
CN1N=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1N	REAL250004687032	0	32	-1.0	-43.80	275.60	2.22	-41.58
CN1N=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1N	REAL250004687032	1	32	-1.0	-43.80	276.59	2.23	-41.57
CCCC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004687033	0	35	-1.0	-45.23	304.48	2.33	-42.90
CCCC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004687033	1	35	-1.0	-45.25	304.53	2.33	-42.92
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCOCC1	REAL250004687034	0	32	-1.0	-40.05	267.76	3.28	-36.77
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCOCC1	REAL250004687034	1	32	-1.0	-39.99	267.81	3.28	-36.71
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=COC(C2CC2)=N1	REAL250004687035	0	33	-1.0	-45.86	292.97	2.37	-43.49
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COC(C2CC2)=N1	REAL250004687035	1	33	-1.0	-45.87	293.01	2.37	-43.50
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CSC(=O)N1	REAL250004687036	0	27	-1.0	-35.28	256.45	1.26	-34.02
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CSC(=O)N1	REAL250004687036	1	27	-1.0	-35.33	257.47	1.29	-34.04
CC(C)(O)C(F)(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687037	0	33	-1.0	-37.56	280.85	2.56	-35.00
CC(C)(O)C(F)(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687037	1	33	-1.0	-37.49	280.90	2.56	-34.93
CC1=CN=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(O)=C1	REAL250004687038	1	33	-1.0	-47.53	289.00	2.84	-44.69
CC1=CN=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(O)=C1	REAL250004687038	1	33	-1.0	-47.52	289.04	2.85	-44.67
CC#CCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687039	0	34	-1.0	-40.45	296.74	6.20	-34.25
CC#CCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687039	1	34	-1.0	-40.44	296.79	6.21	-34.23
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C=CCCC1	REAL250004687040	0	34	-1.0	-39.15	278.44	5.62	-33.53
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C=CCCC1	REAL250004687040	1	34	-1.0	-39.10	278.48	5.62	-33.48
COC1=NOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687041	0	30	-1.0	-39.62	273.21	0.90	-38.72
COC1=NOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687041	1	30	-1.0	-39.65	273.17	0.89	-38.76
NC(=O)C1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004687042	0	31	-1.0	-40.77	283.03	0.29	-40.48
NC(=O)C1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004687042	1	31	-1.0	-40.79	283.07	0.29	-40.50
O=C(CC1=CC=CC(O)=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687043	0	34	-1.0	-40.69	296.15	3.28	-37.41
O=C(CC1=CC=CC(O)=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687043	1	34	-1.0	-40.71	296.20	3.28	-37.43
CCNC(=O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687044	0	33	-1.0	-45.22	283.71	2.95	-42.27
CCNC(=O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687044	1	33	-1.0	-45.24	283.76	2.95	-42.29
CNC(=O)CCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687045	0	36	-1.0	-46.52	307.25	2.28	-44.24
CNC(=O)CCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687045	1	36	-1.0	-46.50	307.29	2.28	-44.22
CCC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1C	REAL250004687046	0	36	-1.0	-47.58	308.50	4.50	-43.08
CCC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1C	REAL250004687046	1	36	-1.0	-47.59	308.55	4.49	-43.10
C#CCCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687047	0	37	-1.0	-39.74	317.91	6.81	-32.93
C#CCCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687047	1	37	-1.0	-39.70	317.95	6.81	-32.89
CC1CC(C)CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687048	0	42	-1.0	-38.49	321.71	6.75	-31.74
CC1CC(C)CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687048	1	42	-1.0	-38.50	321.75	6.76	-31.74
CC1(C)CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687049	0	39	-1.0	-38.08	308.69	6.15	-31.93
CC1(C)CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687049	1	39	-1.0	-38.05	308.74	6.15	-31.90
CCCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687050	0	36	-1.0	-43.03	309.61	4.85	-38.18
CCCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687050	1	36	-1.0	-43.12	309.56	4.85	-38.27
COC(C)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687051	0	36	-1.0	-40.14	300.85	3.79	-36.35
COC(C)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687051	1	36	-1.0	-40.16	300.89	3.79	-36.37
C[C@H](C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=C1	REAL250004687052	0	36	-1.0	-39.50	302.29	6.69	-32.81
C[C@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=C1	REAL250004687052	1	36	-1.0	-39.48	302.33	6.70	-32.78
C[C@@H](C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=C1	REAL250004687053	0	36	-1.0	-39.23	301.84	6.68	-32.55
C[C@@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=C1	REAL250004687053	1	36	-1.0	-39.24	301.89	6.69	-32.55
CCC(C)C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687054	0	38	-1.0	-38.23	297.11	5.65	-32.58
CCC(C)C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687054	1	38	-1.0	-38.20	297.16	5.65	-32.55
CC(C)OCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687055	0	39	-1.0	-39.48	323.43	4.73	-34.75
CC(C)OCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687055	1	39	-1.0	-39.47	323.48	4.73	-34.74
O=C(NCC(F)F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687056	0	30	-1.0	-44.14	277.63	1.16	-42.98
O=C(NCC(F)F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687056	1	30	-1.0	-44.07	277.68	1.17	-42.90
COC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCC1	REAL250004687057	0	37	-1.0	-40.11	299.54	5.04	-35.07
COC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCC1	REAL250004687057	1	37	-1.0	-40.12	299.58	5.04	-35.08
CC1OCCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687058	0	37	-1.0	-39.76	291.34	4.72	-35.04
CC1OCCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687058	1	37	-1.0	-39.70	291.38	4.72	-34.98
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCCO1	REAL250004687059	0	38	-1.0	-40.24	300.20	5.20	-35.04
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCCO1	REAL250004687059	1	38	-1.0	-40.37	300.87	5.32	-35.05
C#CCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687060	0	31	-1.0	-39.60	274.91	5.25	-34.35
C#CCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687060	1	31	-1.0	-39.62	274.96	5.25	-34.37
O=C(CCC1=CC=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687061	0	35	-1.0	-42.64	301.70	5.19	-37.45
O=C(CCC1=CC=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687061	1	35	-1.0	-42.60	301.75	5.20	-37.40
CC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687062	0	33	-1.0	-38.17	277.50	5.21	-32.96
CC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687062	1	33	-1.0	-38.12	277.56	5.21	-32.91
O=C(CCC1=CC=NC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687063	0	34	-1.0	-42.25	296.68	4.98	-37.27
O=C(CCC1=CC=NC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687063	1	34	-1.0	-42.22	296.73	4.99	-37.23
CCC(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687065	0	35	-1.0	-37.94	282.59	5.21	-32.73
CCC(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687065	1	35	-1.0	-37.93	282.64	5.21	-32.72
CC(F)(F)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687066	0	29	-1.0	-41.28	258.04	4.14	-37.14
CC(F)(F)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687066	1	29	-1.0	-41.28	258.08	4.14	-37.14
CCC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(=O)OC	REAL250004687067	0	35	-1.0	-45.07	296.92	4.52	-40.55
CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(=O)OC	REAL250004687067	1	35	-1.0	-44.95	296.93	4.52	-40.43
O=C(CCN1C=CN=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687068	0	32	-1.0	-45.01	282.37	2.91	-42.10
O=C(CCN1C=CN=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687068	1	32	-1.0	-44.99	282.32	2.90	-42.09
O=C(CC1OCCCO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687069	0	35	-1.0	-41.58	291.45	3.48	-38.10
O=C(CC1OCCCO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687069	1	35	-1.0	-41.55	291.49	3.49	-38.06
O=C(CC1OCCO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687070	0	32	-1.0	-41.28	273.24	2.56	-38.72
O=C(CC1OCCO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687070	1	32	-1.0	-40.56	272.27	2.53	-38.03
CCN1C=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687071	0	36	-1.0	-42.69	309.52	4.79	-37.90
CCN1C=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687071	1	36	-1.0	-42.69	309.47	4.79	-37.90
CC(C)N1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687072	0	36	-1.0	-42.97	306.76	4.60	-38.37
CC(C)N1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687072	1	36	-1.0	-42.98	306.72	4.60	-38.38
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004687073	0	30	-1.0	-40.39	266.82	4.28	-36.11
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004687073	1	30	-1.0	-40.33	266.86	4.29	-36.04
O=C(C=CC1=CC=CN1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687074	0	32	-1.0	-41.61	281.12	4.58	-37.03
O=C(C=CC1=CC=CN1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687074	1	32	-1.0	-41.58	281.16	4.59	-36.99
O=C(CCC1=CNC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687075	0	33	-1.0	-45.77	286.83	4.50	-41.27
O=C(CCC1=CNC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687075	1	33	-1.0	-45.75	286.88	4.51	-41.24
O=C(CCC1=CN=CN1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687075	1	33	-1.0	-42.65	286.90	4.47	-38.18
O=C(C=CC1=CNC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687076	0	31	-1.0	-49.90	277.85	4.41	-45.49
O=C(C=CC1=CNC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687076	1	31	-1.0	-49.89	277.90	4.42	-45.47
CC(=O)N1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687077	0	34	-1.0	-39.21	293.45	2.91	-36.30
CC(=O)N1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687077	1	34	-1.0	-39.26	293.50	2.93	-36.33
O=C(NCC1CC1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687078	0	34	-1.0	-42.55	295.38	2.38	-40.17
O=C(NCC1CC1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687078	1	34	-1.0	-42.53	295.42	2.38	-40.15
CC[C@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687079	0	42	-1.0	-38.38	325.13	6.95	-31.43
CC[C@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687079	1	42	-1.0	-38.37	325.17	6.96	-31.41
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCCCC1	REAL250004687080	0	34	-1.0	-40.83	276.58	5.68	-35.15
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCCCC1	REAL250004687080	1	34	-1.0	-40.87	276.62	5.69	-35.18
CC(C)C1(C)CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687081	0	39	-1.0	-38.79	306.65	6.19	-32.60
CC(C)C1(C)CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687081	1	39	-1.0	-38.77	306.69	6.19	-32.58
O=C(CC1=COC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687082	0	30	-1.0	-39.89	265.87	4.10	-35.79
O=C(CC1=COC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687082	1	30	-1.0	-39.87	265.91	4.10	-35.77
O=C(CC1=CN=CS1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687083	0	29	-1.0	-39.31	269.93	3.40	-35.91
O=C(CC1=CN=CS1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687083	1	29	-1.0	-39.35	269.88	3.39	-35.96
COC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1C	REAL250004687084	0	34	-1.0	-46.12	289.82	1.56	-44.56
COC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1C	REAL250004687084	1	34	-1.0	-46.19	289.77	1.56	-44.63
CC1=NNN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687085	0	29	-1.0	-41.20	257.61	1.11	-40.09
CC1=NNN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687085	1	29	-1.0	-41.15	257.66	1.11	-40.04
CC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CO1	REAL250004687086	0	34	-1.0	-40.38	280.14	3.27	-37.11
CC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CO1	REAL250004687086	1	34	-1.0	-40.38	280.18	3.27	-37.11
CN1C=NC=C1CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687087	0	36	-1.0	-41.35	307.31	6.06	-35.29
CN1C=NC=C1CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687087	1	36	-1.0	-41.29	307.35	6.07	-35.22
CC(C)C(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687088	0	32	-1.0	-37.03	271.52	4.43	-32.60
CC(C)C(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687088	1	32	-1.0	-37.05	271.57	4.43	-32.62
CC1OC(=O)NC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687089	0	32	-1.0	-39.58	274.85	0.61	-38.97
CC1OC(=O)NC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687089	1	32	-1.0	-39.57	274.92	0.62	-38.95
CCN1N=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687090	0	33	-1.0	-38.96	283.85	4.07	-34.89
CCN1N=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687090	1	33	-1.0	-39.00	283.80	4.07	-34.93
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCCCCC1	REAL250004687091	0	37	-1.0	-41.10	292.36	6.25	-34.85
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCCCCC1	REAL250004687091	1	37	-1.0	-41.10	292.42	6.26	-34.84
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=C(O)C=CC=C1F	REAL250004687092	1	31	-1.0	-43.77	281.22	2.57	-41.20
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=C(O)C=CC=C1F	REAL250004687092	1	31	-1.0	-43.75	281.27	2.57	-41.18
CC1=CN=CC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687093	0	35	-1.0	-40.76	301.47	5.00	-35.76
CC1=CN=CC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687093	1	35	-1.0	-40.81	301.42	5.00	-35.81
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N(C)C=C1	REAL250004687094	0	34	-1.0	-41.08	280.11	5.88	-35.20
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N(C)C=C1	REAL250004687094	1	34	-1.0	-41.04	280.12	5.88	-35.16
CN1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1=O	REAL250004687095	0	34	-1.0	-47.21	288.66	3.03	-44.18
CN1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1=O	REAL250004687095	1	34	-1.0	-47.14	288.70	3.03	-44.11
CC1(C)CCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687096	0	39	-1.0	-38.87	303.97	6.00	-32.87
CC1(C)CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687096	1	39	-1.0	-38.81	304.01	6.00	-32.81
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC(O)=C1O	REAL250004687097	0	32	-1.0	-42.44	281.08	1.60	-40.84
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC(O)=C1O	REAL250004687097	1	32	-1.0	-42.47	281.13	1.60	-40.87
CN1C=NC=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687098	0	33	-1.0	-41.61	284.90	5.22	-36.39
CN1C=NC=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687098	1	33	-1.0	-41.62	284.95	5.22	-36.40
CC(C)(O)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687099	0	36	-1.0	-39.27	296.01	1.95	-37.32
CC(C)(O)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687099	1	36	-1.0	-39.23	296.06	1.95	-37.28
CN1N=CC=C1CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687100	0	36	-1.0	-40.38	307.79	4.51	-35.87
CN1N=CC=C1CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687100	1	36	-1.0	-40.36	307.83	4.52	-35.84
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1(F)CCCC1	REAL250004687101	0	33	-1.0	-38.49	274.14	5.04	-33.45
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1(F)CCCC1	REAL250004687101	1	33	-1.0	-38.47	274.18	5.05	-33.42
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=NC=N1	REAL250004687102	0	28	-1.0	-43.11	252.80	3.54	-39.57
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=NC=N1	REAL250004687102	1	28	-1.0	-43.12	252.76	3.53	-39.59
CC1=CN=CC=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687103	0	35	-1.0	-39.49	297.19	4.83	-34.66
CC1=CN=CC=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687103	1	35	-1.0	-39.42	297.23	4.84	-34.58
O=C(CC1C=CCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687104	0	37	-1.0	-38.44	298.22	6.31	-32.13
O=C(CC1C=CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687104	1	37	-1.0	-38.46	298.26	6.33	-32.13
CC1CCCC1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687105	0	39	-1.0	-38.05	310.20	6.38	-31.67
CC1CCCC1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687105	1	39	-1.0	-38.12	309.22	6.37	-31.75
CN1C(=O)CCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687106	0	34	-1.0	-40.23	289.47	3.51	-36.72
CN1C(=O)CCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687106	1	34	-1.0	-40.15	289.51	3.51	-36.64
CC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004687107	0	29	-1.0	-45.35	262.51	0.81	-44.54
CC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004687107	1	29	-1.0	-45.33	262.56	0.82	-44.51
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=C1	REAL250004687108	0	36	-1.0	-39.09	301.30	6.67	-32.42
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=C1	REAL250004687108	1	36	-1.0	-39.49	302.32	6.70	-32.79
C[C@H](NC(N)=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687109	0	32	-1.0	-42.42	276.52	-1.11	-43.53
C[C@H](NC(N)=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687109	1	32	-1.0	-40.43	277.54	-1.08	-41.51
CC1=CC(C)=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687110	0	35	-1.0	-46.33	301.81	5.03	-41.30
CC1=CC(C)=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687110	1	35	-1.0	-46.27	301.86	5.03	-41.24
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC(F)C1	REAL250004687111	0	33	-1.0	-36.94	274.45	5.12	-31.82
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC(F)C1	REAL250004687111	1	33	-1.0	-36.87	274.49	5.12	-31.75
CN1C=C(C(O)C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687112	0	34	-1.0	-40.00	297.72	1.76	-38.24
CN1C=C(C(O)C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687112	1	34	-1.0	-40.04	297.68	1.75	-38.29
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC(C2CC2)=NO1	REAL250004687113	0	33	-1.0	-41.43	291.31	4.97	-36.46
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC(C2CC2)=NO1	REAL250004687113	1	33	-1.0	-41.42	291.35	4.97	-36.45
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1CCCC(=O)N1	REAL250004687114	0	34	-1.0	-39.46	284.90	1.98	-37.48
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1CCCC(=O)N1	REAL250004687114	1	34	-1.0	-39.43	284.94	1.98	-37.45
CC1CC(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687115	0	37	-1.0	-39.20	302.52	4.98	-34.22
CC1CC(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687115	1	37	-1.0	-39.17	302.57	4.99	-34.18
CCC1CCCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687116	0	42	-1.0	-38.31	320.40	6.89	-31.42
CCC1CCCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687116	1	42	-1.0	-38.33	320.46	6.89	-31.44
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(F)C=N1	REAL250004687117	0	29	-1.0	-42.34	264.17	3.83	-38.51
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(F)C=N1	REAL250004687117	1	29	-1.0	-42.36	264.12	3.81	-38.55
O=C(C=CC1=CN=CS1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687118	0	30	-1.0	-41.00	281.34	3.95	-37.05
O=C(C=CC1=CN=CS1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687118	1	30	-1.0	-40.96	281.38	3.95	-37.01
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1C[C@@H]1C(F)F	REAL250004687119	0	30	-1.0	-41.73	271.13	4.89	-36.84
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1C[C@@H]1C(F)F	REAL250004687119	1	30	-1.0	-41.71	271.18	4.90	-36.81
CCCCC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687120	0	38	-1.0	-38.11	306.04	5.99	-32.12
CCCCC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687120	1	38	-1.0	-38.10	306.09	6.00	-32.10
CC(CC(N)=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687121	0	33	-1.0	-43.00	278.38	0.59	-42.41
CC(CC(N)=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687121	1	33	-1.0	-42.95	278.43	0.59	-42.36
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C(C=O)N1	REAL250004687122	0	33	-1.0	-41.09	290.41	3.48	-37.61
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C(C=O)N1	REAL250004687122	1	33	-1.0	-41.04	290.45	3.49	-37.55
CN1N=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687123	0	29	-1.0	-35.72	252.94	2.06	-33.66
CN1N=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687123	1	29	-1.0	-35.71	252.91	2.06	-33.65
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCOCC1	REAL250004687124	0	37	-1.0	-38.09	289.67	3.82	-34.27
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCOCC1	REAL250004687124	1	37	-1.0	-38.02	289.71	3.82	-34.20
COC(C)(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687125	0	36	-1.0	-39.48	288.58	4.32	-35.16
COC(C)(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687125	1	36	-1.0	-39.45	288.62	4.33	-35.12
CNC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687126	0	34	-1.0	-43.28	291.23	3.36	-39.92
CNC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687126	1	34	-1.0	-43.25	291.27	3.36	-39.89
CC1=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)NC=N1	REAL250004687127	0	33	-1.0	-42.57	285.48	4.19	-38.38
CC1=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)NC=N1	REAL250004687127	1	33	-1.0	-42.60	285.52	4.20	-38.40
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NC=CS1	REAL250004687128	0	26	-1.0	-44.14	249.66	2.59	-41.55
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NC=CS1	REAL250004687128	1	26	-1.0	-44.15	249.61	2.59	-41.56
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C(C#N)O1	REAL250004687129	0	31	-1.0	-38.64	283.88	4.79	-33.85
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C(C#N)O1	REAL250004687129	1	31	-1.0	-38.59	283.92	4.79	-33.80
CC(C)(C#N)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687130	0	33	-1.0	-37.53	278.62	4.67	-32.86
CC(C)(C#N)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687130	1	33	-1.0	-37.54	278.66	4.68	-32.86
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC(F)(F)C1	REAL250004687131	0	33	-1.0	-37.94	283.00	5.23	-32.71
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC(F)(F)C1	REAL250004687131	1	33	-1.0	-37.96	283.04	5.22	-32.74
CC1(C)CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687132	0	37	-1.0	-40.83	303.56	5.00	-35.83
CC1(C)CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687132	1	37	-1.0	-40.78	303.61	5.00	-35.78
CCN1C=CN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687133	0	33	-1.0	-47.80	284.38	4.82	-42.98
CCN1C=CN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687133	1	33	-1.0	-47.77	284.33	4.82	-42.95
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)NC=C1	REAL250004687134	0	31	-1.0	-40.13	266.59	3.96	-36.17
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)NC=C1	REAL250004687134	1	31	-1.0	-40.10	266.63	3.96	-36.14
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CO1	REAL250004687135	0	33	-1.0	-41.36	284.68	5.03	-36.33
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CO1	REAL250004687135	1	33	-1.0	-41.34	284.72	5.04	-36.30
C#CC1=CN=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687136	0	31	-1.0	-41.20	283.77	4.90	-36.30
C#CC1=CN=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687136	1	31	-1.0	-41.19	283.82	4.90	-36.29
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CN=C1F	REAL250004687137	0	29	-1.0	-41.51	261.10	3.68	-37.83
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CN=C1F	REAL250004687137	1	29	-1.0	-41.53	261.06	3.68	-37.85
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CC(O)=C1	REAL250004687138	0	30	-1.0	-41.53	267.53	0.85	-40.68
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CC(O)=C1	REAL250004687138	1	30	-1.0	-41.48	267.57	0.85	-40.63
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC=N1	REAL250004687139	0	32	-1.0	-39.09	278.29	4.33	-34.76
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC=N1	REAL250004687139	1	32	-1.0	-39.08	277.33	4.30	-34.78
O=C(CCC1=NC=CN1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687140	0	33	-1.0	-43.75	285.90	3.62	-40.13
O=C(CCC1=NC=CN1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687140	1	33	-1.0	-43.74	285.94	3.62	-40.12
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC=N1	REAL250004687141	0	35	-1.0	-43.33	296.15	4.75	-38.58
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC=N1	REAL250004687141	1	35	-1.0	-43.33	296.20	4.76	-38.57
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC(O)CC1	REAL250004687142	0	37	-1.0	-40.34	296.11	2.51	-37.83
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC(O)CC1	REAL250004687142	1	37	-1.0	-40.32	296.16	2.51	-37.81
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC(CO)=C1	REAL250004687143	0	34	-1.0	-43.67	294.31	2.80	-40.87
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC(CO)=C1	REAL250004687143	1	34	-1.0	-43.67	294.36	2.80	-40.87
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CS1	REAL250004687144	0	26	-1.0	-39.53	247.68	2.60	-36.93
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CS1	REAL250004687144	1	26	-1.0	-39.37	248.65	2.63	-36.74
O=C(CC1CCCOC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687145	0	37	-1.0	-39.19	295.96	4.04	-35.15
O=C(CC1CCCOC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687145	1	37	-1.0	-39.20	296.00	4.04	-35.16
O=C(CCC1=CN=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687146	0	34	-1.0	-41.91	296.49	3.32	-38.59
O=C(CCC1=CN=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687146	1	34	-1.0	-41.95	296.54	3.33	-38.62
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CN1C	REAL250004687147	0	34	-1.0	-45.91	287.57	5.57	-40.34
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CN1C	REAL250004687147	1	34	-1.0	-45.89	287.61	5.57	-40.32
CC(C)N1C=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687148	0	36	-1.0	-48.87	308.55	5.99	-42.88
CC(C)N1C=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687148	1	36	-1.0	-48.93	308.50	5.98	-42.95
C=CC(C)(O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687149	0	34	-1.0	-39.30	283.01	2.90	-36.40
C=CC(C)(O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687149	1	34	-1.0	-39.30	283.05	2.90	-36.40
CC(=O)CSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687150	0	32	-1.0	-45.21	293.69	4.42	-40.79
CC(=O)CSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687150	1	32	-1.0	-45.18	293.74	4.42	-40.76
CC1COCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687151	0	37	-1.0	-38.05	294.80	3.88	-34.17
CC1COCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687151	1	37	-1.0	-37.92	294.85	3.89	-34.03
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NS1	REAL250004687152	0	29	-1.0	-44.98	268.94	3.74	-41.24
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NS1	REAL250004687152	1	29	-1.0	-44.99	268.98	3.75	-41.24
CCC1=CN=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687153	0	35	-1.0	-41.65	299.46	5.12	-36.53
CCC1=CN=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687153	1	35	-1.0	-41.67	299.42	5.12	-36.55
CC(=O)C1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687154	0	32	-1.0	-38.99	291.67	4.16	-34.83
CC(=O)C1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687154	1	32	-1.0	-38.94	290.70	4.14	-34.80
O=C(CC1=NC=CC=C1F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687155	0	32	-1.0	-43.40	285.45	4.30	-39.10
O=C(CC1=NC=CC=C1F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687155	1	32	-1.0	-43.35	285.50	4.30	-39.05
CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687156	0	31	-1.0	-47.78	276.00	3.57	-44.21
CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687156	1	31	-1.0	-47.83	275.03	3.56	-44.27
CC(C)(O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687157	0	33	-1.0	-36.76	270.55	2.49	-34.27
CC(C)(O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687157	1	33	-1.0	-36.77	270.60	2.48	-34.29
O=C(CCOCC(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687158	0	33	-1.0	-42.22	294.67	3.54	-38.68
O=C(CCOCC(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687158	1	33	-1.0	-42.23	294.72	3.54	-38.69
CC1C(=O)CCC1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687159	0	38	-1.0	-39.04	312.95	5.49	-33.55
CC1C(=O)CCC1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687159	1	38	-1.0	-39.06	312.99	5.48	-33.58
O=C(CCC(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687160	0	29	-1.0	-38.11	260.30	4.22	-33.89
O=C(CCC(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687160	1	29	-1.0	-38.08	260.34	4.22	-33.86
CC=C(CC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687161	0	33	-1.0	-40.28	273.31	5.24	-35.04
CC=C(CC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687161	1	33	-1.0	-40.24	273.34	5.24	-35.00
CN1C=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687162	0	30	-1.0	-37.53	255.09	4.90	-32.63
CN1C=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687162	1	30	-1.0	-37.60	255.12	4.89	-32.71
COC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004687163	0	34	-1.0	-38.70	288.71	4.87	-33.83
COC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004687163	1	34	-1.0	-38.67	288.76	4.87	-33.80
CN1N=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1C#N	REAL250004687164	0	31	-1.0	-39.81	284.93	3.35	-36.46
CN1N=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1C#N	REAL250004687164	1	31	-1.0	-39.80	284.89	3.34	-36.46
CN1C=CC(C=CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687165	0	35	-1.0	-45.69	303.73	6.38	-39.31
CN1C=CC(C=CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687165	1	35	-1.0	-45.71	303.78	6.38	-39.33
CCC(C)C(OC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687166	0	39	-1.0	-38.31	315.59	5.19	-33.12
CCC(C)C(OC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687166	1	39	-1.0	-38.28	315.63	5.20	-33.08
COC1=CN=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687168	0	32	-1.0	-40.16	285.79	0.44	-39.72
COC1=CN=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687168	1	32	-1.0	-40.19	285.75	0.44	-39.75
O=C(C[C@H]1CCOC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687169	0	34	-1.0	-38.51	280.32	3.22	-35.29
O=C(C[C@H]1CCOC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687169	1	34	-1.0	-38.51	280.36	3.23	-35.28
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=C(Cl)OC=C1	REAL250004687170	0	27	-1.0	-39.56	259.84	4.04	-35.52
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=C(Cl)OC=C1	REAL250004687170	1	27	-1.0	-39.58	259.88	4.04	-35.54
CN1C=CC=C1C(=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687172	0	33	-1.0	-45.72	285.26	4.76	-40.96
CN1C=CC=C1C(=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687172	1	33	-1.0	-45.69	285.31	4.76	-40.93
CC(C)[C@H](O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687173	0	33	-1.0	-38.10	272.56	2.42	-35.68
CC(C)[C@H](O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687173	1	33	-1.0	-37.28	273.56	2.45	-34.83
CCC(C)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687174	0	38	-1.0	-37.96	304.93	5.89	-32.07
CCC(C)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687174	1	38	-1.0	-37.96	304.98	5.89	-32.07
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=C2CCCC2=CO1	REAL250004687175	0	34	-1.0	-44.57	291.12	5.41	-39.16
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=C2CCCC2=CO1	REAL250004687175	1	34	-1.0	-44.58	291.16	5.41	-39.17
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(O)C1=CC=CN=C1	REAL250004687176	0	33	-1.0	-37.94	287.34	2.30	-35.64
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(O)C1=CC=CN=C1	REAL250004687176	1	33	-1.0	-37.93	287.29	2.30	-35.63
CC1=NOC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687177	0	32	-1.0	-39.89	282.04	4.32	-35.57
CC1=NOC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687177	1	32	-1.0	-39.82	282.08	4.32	-35.50
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(O)C1CC1	REAL250004687178	0	31	-1.0	-38.37	264.17	2.70	-35.67
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(O)C1CC1	REAL250004687178	1	31	-1.0	-37.62	265.25	2.74	-34.88
CCC1OCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687179	0	37	-1.0	-38.11	296.47	3.95	-34.16
CCC1OCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687179	1	37	-1.0	-38.09	296.52	3.95	-34.14
COC(=O)COCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687180	0	33	-1.0	-45.96	295.22	3.90	-42.06
COC(=O)COCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687180	1	33	-1.0	-45.98	295.26	3.91	-42.07
CC(C)[C@@H](O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687181	0	33	-1.0	-38.15	272.62	2.46	-35.69
CC(C)[C@@H](O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687181	1	33	-1.0	-38.15	272.66	2.47	-35.68
CC1(C)CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687182	0	36	-1.0	-39.30	286.85	5.34	-33.96
CC1(C)CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687182	1	36	-1.0	-39.33	286.92	5.35	-33.98
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CS1	REAL250004687183	0	30	-1.0	-40.56	273.69	5.20	-35.36
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CS1	REAL250004687183	1	30	-1.0	-40.54	273.74	5.20	-35.34
CC1=COC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1C	REAL250004687184	0	33	-1.0	-43.42	282.80	4.79	-38.63
CC1=COC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1C	REAL250004687184	1	33	-1.0	-43.37	282.84	4.79	-38.58
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CN1	REAL250004687185	0	34	-1.0	-45.18	288.28	4.64	-40.54
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CN1	REAL250004687185	1	34	-1.0	-45.16	288.33	4.65	-40.51
CC(C)C1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CN1	REAL250004687186	0	37	-1.0	-45.05	308.44	5.23	-39.82
CC(C)C1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CN1	REAL250004687186	1	37	-1.0	-45.06	308.49	5.24	-39.82
O=C(COC(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687187	0	27	-1.0	-40.21	250.46	2.81	-37.40
O=C(COC(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687187	1	27	-1.0	-40.20	250.50	2.81	-37.39
CC1=NC=CC=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687188	0	35	-1.0	-40.76	296.91	4.80	-35.96
CC1=NC=CC=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687188	1	35	-1.0	-40.67	296.96	4.80	-35.87
CN1N=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687189	0	29	-1.0	-42.85	261.10	1.59	-41.26
CN1N=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687189	1	29	-1.0	-42.82	262.07	1.62	-41.20
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1COC(=O)N1	REAL250004687190	0	29	-1.0	-40.13	257.49	-0.26	-40.39
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1COC(=O)N1	REAL250004687190	1	29	-1.0	-40.10	257.53	-0.27	-40.37
CC1=COC(C)=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687191	0	33	-1.0	-43.02	290.04	4.88	-38.14
CC1=COC(C)=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687191	1	33	-1.0	-42.94	290.09	4.88	-38.06
CC1=NC=CN1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687192	0	33	-1.0	-40.48	286.66	5.02	-35.46
CC1=NC=CN1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687192	1	33	-1.0	-40.44	286.71	5.00	-35.44
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN=C1F	REAL250004687193	0	32	-1.0	-39.51	283.29	4.28	-35.23
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN=C1F	REAL250004687193	1	32	-1.0	-39.53	282.23	4.25	-35.28
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NC=CN1	REAL250004687194	0	27	-1.0	-46.59	244.58	2.21	-44.38
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NC=CN1	REAL250004687194	1	27	-1.0	-46.62	244.63	2.21	-44.41
CC(C)C#CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687196	0	31	-1.0	-41.85	275.50	5.20	-36.65
CC(C)C#CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687196	1	31	-1.0	-41.84	275.54	5.21	-36.63
CN1C=C(C=O)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687197	0	33	-1.0	-53.85	292.43	4.69	-49.16
CN1C=C(C=O)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687197	1	33	-1.0	-53.81	292.47	4.69	-49.12
CN1C(C=O)=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687198	0	33	-1.0	-43.55	288.18	4.52	-39.03
CN1C(C=O)=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687198	1	33	-1.0	-43.50	288.21	4.52	-38.98
O=C(CCC1=NNN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687199	0	32	-1.0	-41.03	280.30	2.00	-39.03
O=C(CCC1=NNN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687199	1	32	-1.0	-41.06	280.34	2.00	-39.06
CC1=CNN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687200	0	30	-1.0	-46.91	262.76	2.61	-44.30
CC1=CNN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687200	1	30	-1.0	-46.92	262.80	2.61	-44.31
O=C(CCC1(O)CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687201	0	37	-1.0	-38.41	302.63	2.81	-35.60
O=C(CCC1(O)CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687201	1	37	-1.0	-38.35	302.67	2.80	-35.55
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CS1	REAL250004687202	0	30	-1.0	-40.57	269.72	5.18	-35.39
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CS1	REAL250004687202	1	30	-1.0	-40.56	269.77	5.18	-35.38
O=C(CC1(O)CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687203	0	34	-1.0	-37.14	280.83	3.24	-33.90
O=C(CC1(O)CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687203	1	34	-1.0	-37.13	280.87	3.24	-33.89
CN1N=CC(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687204	0	35	-1.0	-42.68	304.38	3.12	-39.56
CN1N=CC(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687204	1	35	-1.0	-42.63	304.43	3.13	-39.50
O=C(CC1CCC2CC21)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687205	0	37	-1.0	-37.88	297.57	6.47	-31.41
O=C(CC1CCC2CC21)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687205	1	37	-1.0	-37.88	297.61	6.47	-31.41
O=C(CCC1=CN=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687206	0	34	-1.0	-39.96	297.20	4.98	-34.98
O=C(CCC1=CN=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687206	1	34	-1.0	-39.95	297.16	4.97	-34.98
CC[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687207	0	33	-1.0	-38.87	279.43	5.39	-33.48
CC[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687207	1	33	-1.0	-38.82	279.48	5.39	-33.43
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1(F)F	REAL250004687208	0	27	-1.0	-39.57	247.12	4.12	-35.45
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1(F)F	REAL250004687208	1	27	-1.0	-39.57	247.16	4.12	-35.45
O=C(CCCC(=O)C1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687209	0	38	-1.0	-43.93	323.42	6.23	-37.70
O=C(CCCC(=O)C1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687209	1	38	-1.0	-43.96	323.47	6.24	-37.72
CCCCCC(O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687210	0	39	-1.0	-38.31	321.65	4.10	-34.21
CCCCCC(O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687210	1	39	-1.0	-38.26	321.69	4.10	-34.16
O=C(CSC(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687211	0	27	-1.0	-39.13	262.35	4.01	-35.12
O=C(CSC(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687211	1	27	-1.0	-39.11	262.39	4.01	-35.10
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)=C1CCC1	REAL250004687212	0	34	-1.0	-41.14	282.91	5.93	-35.21
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)=C1CCC1	REAL250004687212	1	34	-1.0	-41.11	282.96	5.94	-35.17
O=C(C#CC1=CC=CS1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687213	0	29	-1.0	-41.93	281.98	5.88	-36.05
O=C(C#CC1=CC=CS1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687213	1	29	-1.0	-41.67	282.02	5.88	-35.79
CC(C)C[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687214	0	39	-1.0	-38.63	317.33	6.66	-31.97
CC(C)C[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687214	1	39	-1.0	-38.65	317.37	6.66	-31.99
CC1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1C	REAL250004687215	0	42	-1.0	-38.26	317.07	6.54	-31.72
CC1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1C	REAL250004687215	1	42	-1.0	-38.30	317.11	6.54	-31.76
C=C[C@@H]1OCC[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687216	0	35	-1.0	-37.72	294.12	3.78	-33.94
C=C[C@@H]1OCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687216	1	35	-1.0	-37.33	295.19	3.81	-33.52
CC(C)CCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687217	0	38	-1.0	-38.02	308.20	6.01	-32.01
CC(C)CCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687217	1	38	-1.0	-37.98	308.24	6.02	-31.96
CCCC1CCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687218	0	42	-1.0	-38.71	331.67	7.09	-31.62
CCCC1CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687218	1	42	-1.0	-38.72	331.72	7.10	-31.62
CC1=CN=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687219	0	32	-1.0	-38.91	271.89	4.35	-34.56
CC1=CN=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687219	1	32	-1.0	-38.86	271.70	4.36	-34.50
COCC#CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687220	0	29	-1.0	-42.33	266.87	2.86	-39.47
COCC#CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687220	1	29	-1.0	-44.01	266.92	2.87	-41.14
NC(=O)C1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687221	0	32	-1.0	-38.21	286.00	0.01	-38.20
NC(=O)C1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004687221	1	32	-1.0	-38.15	286.05	0.02	-38.13
N#CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CS1	REAL250004687222	0	28	-1.0	-37.68	272.45	4.92	-32.76
N#CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CS1	REAL250004687222	1	28	-1.0	-37.67	272.49	4.92	-32.75
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NSC=C1	REAL250004687223	0	26	-1.0	-44.70	248.02	2.94	-41.76
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NSC=C1	REAL250004687223	1	26	-1.0	-44.71	247.98	2.94	-41.77
CCC1CCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687224	0	39	-1.0	-38.71	309.57	6.30	-32.41
CCC1CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687224	1	39	-1.0	-38.64	309.63	6.31	-32.33
C#CCOC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687225	0	32	-1.0	-41.11	285.63	4.60	-36.51
C#CCOC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687225	1	32	-1.0	-41.14	285.68	4.60	-36.54
CCC(C)=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687226	0	33	-1.0	-39.64	277.23	5.23	-34.41
CCC(C)=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687226	1	33	-1.0	-39.68	277.29	5.24	-34.44
O=C(C=CC1CCOC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687227	0	35	-1.0	-39.86	295.75	3.87	-35.99
O=C(C=CC1CCOC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687227	1	35	-1.0	-39.84	295.80	3.87	-35.97
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NN2CCCC2=C1	REAL250004687228	0	34	-1.0	-50.16	289.98	4.07	-46.09
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NN2CCCC2=C1	REAL250004687228	1	34	-1.0	-50.16	290.02	4.07	-46.09
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C(C#N)N1	REAL250004687229	0	32	-1.0	-42.57	287.67	4.18	-38.39
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C(C#N)N1	REAL250004687229	1	32	-1.0	-42.55	287.71	4.18	-38.37
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=C2CCCN2N=C1	REAL250004687230	0	34	-1.0	-45.94	290.27	4.01	-41.93
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=C2CCCN2N=C1	REAL250004687230	1	34	-1.0	-45.87	290.31	4.01	-41.86
O=C(C=CC1=CNN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687231	0	31	-1.0	-45.02	276.77	3.21	-41.81
O=C(C=CC1=CNN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687231	1	31	-1.0	-45.03	276.81	3.21	-41.82
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC(=O)NN=C1	REAL250004687232	0	29	-1.0	-36.85	261.43	1.02	-35.83
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC(=O)NN=C1	REAL250004687232	1	29	-1.0	-36.86	261.48	1.01	-35.85
CC1=NOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687233	0	31	-1.0	-43.60	271.49	3.73	-39.87
CC1=NOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687233	1	31	-1.0	-43.62	271.54	3.73	-39.89
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1CNC(=O)O1	REAL250004687234	0	29	-1.0	-42.62	258.52	0.15	-42.47
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CNC(=O)O1	REAL250004687234	1	29	-1.0	-42.66	258.57	0.15	-42.51
CC1=NN=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)S1	REAL250004687235	0	28	-1.0	-46.16	265.64	2.21	-43.95
CC1=NN=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)S1	REAL250004687235	1	28	-1.0	-46.12	265.68	2.21	-43.91
O=C(CSC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687236	0	31	-1.0	-38.69	280.21	5.30	-33.39
O=C(CSC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687236	1	31	-1.0	-38.71	280.26	5.30	-33.41
CC1=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=NN1C	REAL250004687237	0	36	-1.0	-41.49	307.44	4.39	-37.10
CC1=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=NN1C	REAL250004687237	1	36	-1.0	-41.45	307.48	4.39	-37.06
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1C[C@@H]1C1CC1	REAL250004687238	0	34	-1.0	-38.64	289.32	6.17	-32.47
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1C[C@@H]1C1CC1	REAL250004687238	1	34	-1.0	-38.62	289.36	6.17	-32.45
CC1=NN(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1	REAL250004687239	0	33	-1.0	-42.52	287.24	4.14	-38.38
CC1=NN(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1	REAL250004687239	1	33	-1.0	-42.49	287.28	4.14	-38.35
CNC(=O)NCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687240	0	35	-1.0	-45.28	301.80	0.14	-45.14
CNC(=O)NCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687240	1	35	-1.0	-45.27	301.84	0.14	-45.13
CCN1N=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687241	0	32	-1.0	-42.88	282.91	2.43	-40.45
CCN1N=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687241	1	32	-1.0	-42.64	283.88	2.46	-40.18
CCOC1=NNC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687242	0	34	-1.0	-37.26	298.74	0.69	-36.57
CCOC1=NNC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687242	1	34	-1.0	-37.24	298.78	0.70	-36.54
CCCC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004687243	0	35	-1.0	-44.51	305.14	5.14	-39.37
CCCC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004687243	1	35	-1.0	-44.49	305.18	5.14	-39.35
CCC1CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687244	0	33	-1.0	-38.72	278.40	5.36	-33.36
CCC1CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687244	1	33	-1.0	-38.70	278.44	5.36	-33.34
O=C(CC1=NC=CN1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687245	0	30	-1.0	-43.34	263.69	2.87	-40.47
O=C(CC1=NC=CN1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687245	1	30	-1.0	-43.32	263.73	2.87	-40.45
O=C(CCC1=NOC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687246	0	32	-1.0	-43.72	282.49	4.25	-39.47
O=C(CCC1=NOC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687246	1	32	-1.0	-43.65	282.53	4.26	-39.39
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)(F)F	REAL250004687247	0	32	-1.0	-41.27	273.02	4.59	-36.68
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)(F)F	REAL250004687247	1	32	-1.0	-41.25	273.07	4.59	-36.66
CCN1N=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687248	0	32	-1.0	-34.55	269.73	3.11	-31.44
CCN1N=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687248	1	32	-1.0	-34.55	269.64	3.10	-31.45
N#CCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687249	0	30	-1.0	-42.65	268.49	4.46	-38.19
N#CCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687249	1	30	-1.0	-42.65	268.53	4.47	-38.18
CC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)N1	REAL250004687250	0	33	-1.0	-49.83	283.39	3.41	-46.42
CC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)N1	REAL250004687250	1	33	-1.0	-49.79	283.43	3.41	-46.38
CC1=NC(C)=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687250	1	33	-1.0	-39.25	283.41	3.48	-35.77
CCN1N=C(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687251	0	35	-1.0	-43.22	301.48	3.02	-40.20
CCN1N=C(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687251	1	35	-1.0	-43.20	301.52	3.02	-40.18
CC(F)(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687252	0	26	-1.0	-38.69	238.07	3.36	-35.33
CC(F)(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687252	1	26	-1.0	-38.66	238.12	3.37	-35.29
O=CC1=CNC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687253	0	30	-1.0	-45.28	271.81	3.01	-42.27
O=CC1=CNC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687253	1	30	-1.0	-45.31	271.85	3.02	-42.29
O=C(CC1=CN=CC(O)=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687254	0	33	-1.0	-40.56	291.01	1.50	-39.06
O=C(CC1=CN=CC(O)=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687254	1	33	-1.0	-40.53	291.06	1.49	-39.04
COC1=CN=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004687255	0	32	-1.0	-45.27	284.09	2.24	-43.03
COC1=CN=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004687255	1	32	-1.0	-45.23	284.04	2.24	-42.99
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2CCC1CC2	REAL250004687256	0	40	-1.0	-38.23	303.38	6.54	-31.69
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2CCC1CC2	REAL250004687256	1	40	-1.0	-38.14	303.42	6.55	-31.59
COCN1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687257	0	34	-1.0	-44.94	299.44	1.93	-43.01
COCN1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687257	1	34	-1.0	-44.96	299.40	1.93	-43.03
N#CC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687258	0	31	-1.0	-42.87	273.09	4.77	-38.10
N#CC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687258	1	31	-1.0	-42.85	273.14	4.77	-38.08
CC1=CSC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687259	0	30	-1.0	-40.55	275.27	5.15	-35.40
CC1=CSC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687259	1	30	-1.0	-40.54	275.31	5.16	-35.38
CCCC(OC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687260	0	36	-1.0	-38.94	296.77	4.59	-34.35
CCCC(OC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687260	1	36	-1.0	-38.92	296.82	4.59	-34.33
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=C(C2CC2)OC=N1	REAL250004687261	0	33	-1.0	-46.36	290.34	2.46	-43.90
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=C(C2CC2)OC=N1	REAL250004687261	1	33	-1.0	-46.37	290.30	2.45	-43.92
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=C(F)C=CS1	REAL250004687262	0	27	-1.0	-41.75	258.73	4.55	-37.20
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=C(F)C=CS1	REAL250004687262	1	27	-1.0	-41.94	257.76	4.52	-37.42
COCC(C)C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687263	0	39	-1.0	-38.41	311.82	4.10	-34.31
COCC(C)C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687263	1	39	-1.0	-38.42	311.88	4.10	-34.32
CCC[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687264	0	36	-1.0	-38.98	299.91	6.14	-32.84
CCC[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687264	1	36	-1.0	-38.96	299.95	6.14	-32.82
CN1C=CC(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687265	0	36	-1.0	-44.77	310.34	4.65	-40.12
CN1C=CC(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687265	1	36	-1.0	-44.76	310.39	4.66	-40.10
CC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)O1	REAL250004687266	0	32	-1.0	-45.83	280.50	1.63	-44.20
CC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)O1	REAL250004687266	1	32	-1.0	-45.80	280.55	1.64	-44.16
CCC(O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687267	0	33	-1.0	-40.20	278.31	2.25	-37.95
CCC(O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687267	1	33	-1.0	-40.23	278.35	2.26	-37.97
CC(C)N1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687268	0	35	-1.0	-48.25	302.97	3.18	-45.07
CC(C)N1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687268	1	35	-1.0	-48.29	302.93	3.18	-45.11
O=C(CCCC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687269	0	36	-1.0	-38.11	300.72	6.28	-31.83
O=C(CCCC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687269	1	36	-1.0	-38.07	300.77	6.30	-31.77
O=C(CCC1=NC=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687270	0	34	-1.0	-42.97	296.48	4.14	-38.83
O=C(CCC1=NC=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687270	1	34	-1.0	-42.90	296.52	4.14	-38.76
CC(C)(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004687271	0	39	-1.0	-37.14	302.02	6.28	-30.86
CC(C)(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004687271	1	39	-1.0	-37.09	302.06	6.29	-30.80
CCC1=NC(C)=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687272	0	35	-1.0	-41.80	301.97	2.30	-39.50
CCC1=NC(C)=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687272	1	35	-1.0	-41.72	302.01	2.31	-39.41
CN1N=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687273	0	28	-1.0	-45.77	257.04	1.20	-44.57
CN1N=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687273	1	28	-1.0	-45.83	257.00	1.19	-44.64
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NOC(CO)=C1	REAL250004687274	0	30	-1.0	-47.34	273.56	0.23	-47.11
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NOC(CO)=C1	REAL250004687274	1	30	-1.0	-47.33	273.61	0.24	-47.09
O=C(CC1=CC=NC(F)=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687275	0	32	-1.0	-40.68	286.44	4.31	-36.37
O=C(CC1=CC=NC(F)=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687275	1	32	-1.0	-40.65	286.48	4.31	-36.34
CC1=CC=C(O)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687276	0	34	-1.0	-43.57	288.34	3.30	-40.27
CC1=CC=C(O)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687276	1	34	-1.0	-43.55	288.38	3.30	-40.25
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=C(C2CC2)N=CO1	REAL250004687277	0	33	-1.0	-42.59	290.06	2.46	-40.13
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=C(C2CC2)N=CO1	REAL250004687277	1	33	-1.0	-42.57	290.10	2.47	-40.10
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1(F)CCCCC1	REAL250004687278	0	36	-1.0	-40.84	292.04	5.64	-35.20
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1(F)CCCCC1	REAL250004687278	1	36	-1.0	-40.84	292.08	5.64	-35.20
N#CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687279	0	30	-1.0	-50.08	278.73	4.04	-46.04
N#CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687279	1	30	-1.0	-50.07	278.68	4.03	-46.04
CC(=O)C1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687280	0	33	-1.0	-46.01	290.88	3.56	-42.45
CC(=O)C1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004687280	1	33	-1.0	-45.97	291.88	3.58	-42.39
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCSC1	REAL250004687281	0	34	-1.0	-38.87	285.96	5.43	-33.44
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCSC1	REAL250004687281	1	34	-1.0	-38.90	286.00	5.43	-33.47
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NN2CCOC2=C1	REAL250004687282	0	32	-1.0	-46.79	280.91	1.18	-45.61
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NN2CCOC2=C1	REAL250004687282	1	32	-1.0	-46.78	280.87	1.18	-45.60
CC1CC1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687283	0	33	-1.0	-38.15	277.42	5.37	-32.78
CC1CC1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687283	1	33	-1.0	-38.11	277.46	5.37	-32.74
CN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687284	0	29	-1.0	-49.34	262.61	1.79	-47.55
CN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687284	1	29	-1.0	-49.34	262.56	1.79	-47.55
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1(F)CCOC1	REAL250004687285	0	31	-1.0	-38.87	266.26	2.48	-36.39
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1(F)CCOC1	REAL250004687285	1	31	-1.0	-38.87	266.31	2.49	-36.38
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1(CCF)CC1	REAL250004687286	0	33	-1.0	-40.88	286.56	5.32	-35.56
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1(CCF)CC1	REAL250004687286	1	33	-1.0	-40.86	286.63	5.32	-35.54
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CN1C	REAL250004687287	0	37	-1.0	-46.04	308.98	6.29	-39.75
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CN1C	REAL250004687287	1	37	-1.0	-46.05	309.03	6.29	-39.76
O=C(CN1C=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687288	0	30	-1.0	-40.26	265.98	5.21	-35.05
O=C(CN1C=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687288	1	30	-1.0	-40.31	266.02	5.21	-35.10
CC1=NN=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687289	0	31	-1.0	-44.40	277.21	-0.94	-45.34
CC1=NN=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687289	1	31	-1.0	-44.31	277.25	-0.94	-45.25
CC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCCC1	REAL250004687290	0	39	-1.0	-37.95	303.85	6.26	-31.69
CC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCCC1	REAL250004687290	1	39	-1.0	-37.99	303.90	6.27	-31.72
N#CCCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687291	0	36	-1.0	-43.40	311.48	6.03	-37.37
N#CCCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687291	1	36	-1.0	-43.31	311.53	6.03	-37.28
CCOC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687292	0	37	-1.0	-39.47	307.14	4.37	-35.10
CCOC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687292	1	37	-1.0	-39.43	307.18	4.38	-35.05
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC(=O)N1	REAL250004687293	0	28	-1.0	-39.35	250.05	-0.15	-39.50
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC(=O)N1	REAL250004687293	1	28	-1.0	-39.34	250.10	-0.15	-39.49
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)NC(=O)N1	REAL250004687294	0	31	-1.0	-43.28	271.17	0.80	-42.48
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)NC(=O)N1	REAL250004687294	1	31	-1.0	-43.30	271.22	0.81	-42.49
CC1=NN=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687295	0	32	-1.0	-45.90	280.32	3.39	-42.51
CC1=NN=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004687295	1	32	-1.0	-45.87	280.36	3.39	-42.48
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCNC1=O	REAL250004687296	0	31	-1.0	-46.36	266.70	0.75	-45.61
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCNC1=O	REAL250004687296	1	31	-1.0	-46.36	266.75	0.75	-45.61
CN(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC1	REAL250004687297	1	38	-1.0	-38.19	305.17	3.65	-34.54
CN(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC1	REAL250004687297	1	38	-1.0	-38.14	305.22	3.66	-34.48
O=C(C=CC1=NC=CN1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687298	0	31	-1.0	-46.10	278.42	3.62	-42.48
O=C(C=CC1=NC=CN1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687298	1	31	-1.0	-46.11	278.46	3.62	-42.49
CC(CC1=CNC=N1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687299	0	36	-1.0	-45.50	303.88	5.00	-40.50
CC(CC1=CNC=N1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687299	1	36	-1.0	-45.52	303.92	5.00	-40.52
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O=C(CC1CC2CCC1O2)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687300	1	38	-1.0	-40.07	303.24	4.35	-35.72
CC1(C)CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687301	0	40	-1.0	-40.43	312.36	6.63	-33.80
CC1(C)CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687301	1	40	-1.0	-40.38	312.40	6.64	-33.74
CC1CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687302	0	37	-1.0	-40.53	297.40	6.30	-34.23
CC1CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687302	1	37	-1.0	-40.30	298.45	6.32	-33.98
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004687303	0	35	-1.0	-40.05	284.18	3.61	-36.44
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004687303	1	35	-1.0	-41.25	283.23	3.59	-37.66
CC(C)CCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687304	0	41	-1.0	-38.01	329.70	6.80	-31.21
CC(C)CCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687304	1	41	-1.0	-37.97	329.74	6.80	-31.17
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004687305	0	36	-1.0	-42.83	294.94	5.10	-37.73
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004687305	1	36	-1.0	-42.80	294.99	5.10	-37.70
O=C(CC1CC(=O)N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687306	0	31	-1.0	-43.26	271.48	0.49	-42.77
O=C(CC1CC(=O)N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687306	1	31	-1.0	-43.32	271.52	0.50	-42.82
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCOC(=O)N1	REAL250004687307	0	32	-1.0	-39.70	276.78	0.90	-38.80
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCOC(=O)N1	REAL250004687307	1	32	-1.0	-39.63	276.83	0.90	-38.73
O=C(CCC1=CNN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687308	0	33	-1.0	-41.88	287.37	3.43	-38.45
O=C(CCC1=CNN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687308	1	33	-1.0	-41.82	287.42	3.44	-38.38
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC1	REAL250004687309	0	36	-1.0	-38.40	291.04	5.79	-32.61
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC1	REAL250004687309	1	36	-1.0	-38.35	291.09	5.80	-32.55
CCC(CC(F)F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687310	0	35	-1.0	-36.70	291.91	5.41	-31.29
CCC(CC(F)F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687310	1	35	-1.0	-36.65	291.96	5.42	-31.23
CCC(C)(C)OCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687311	0	39	-1.0	-39.94	311.83	5.19	-34.75
CCC(C)(C)OCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687311	1	39	-1.0	-39.92	311.87	5.19	-34.73
CC(C)(C)C1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687312	0	42	-1.0	-39.27	325.04	6.63	-32.64
CC(C)(C)C1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687312	1	42	-1.0	-39.23	325.08	6.64	-32.59
O=C(C#CC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687313	0	29	-1.0	-41.90	264.14	5.36	-36.54
O=C(C#CC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687313	1	29	-1.0	-41.97	264.19	5.36	-36.61
CC(C)(C)C#CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687314	0	34	-1.0	-41.91	295.64	5.74	-36.17
CC(C)(C)C#CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687314	1	34	-1.0	-41.93	295.68	5.75	-36.18
CC1=NON=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687315	0	31	-1.0	-39.50	277.33	2.66	-36.84
CC1=NON=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687315	1	31	-1.0	-39.49	277.37	2.66	-36.83
CC1=CN(C)N=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687316	0	33	-1.0	-48.43	285.61	3.94	-44.49
CC1=CN(C)N=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687316	1	33	-1.0	-48.48	285.57	3.94	-44.54
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(O)C1CCC1	REAL250004687317	0	34	-1.0	-38.61	281.83	3.05	-35.56
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(O)C1CCC1	REAL250004687317	1	34	-1.0	-38.60	281.87	3.05	-35.55
CCC(CC(C)C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687318	0	41	-1.0	-38.32	318.19	6.44	-31.88
CCC(CC(C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687318	1	41	-1.0	-38.29	318.23	6.44	-31.85
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N(C)N=C1	REAL250004687319	0	33	-1.0	-38.40	274.51	4.16	-34.24
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N(C)N=C1	REAL250004687319	1	33	-1.0	-38.42	274.48	4.16	-34.26
COCC(C)(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687320	0	39	-1.0	-38.05	310.93	4.27	-33.78
COCC(C)(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687320	1	39	-1.0	-38.05	310.98	4.27	-33.78
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC(F)CC1	REAL250004687321	0	36	-1.0	-37.93	293.46	5.80	-32.13
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC(F)CC1	REAL250004687321	1	36	-1.0	-37.90	293.50	5.80	-32.10
CCC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687322	0	35	-1.0	-46.72	300.98	5.17	-41.55
CCC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687322	1	35	-1.0	-46.68	301.03	5.17	-41.51
O=C(CC1CC(F)(F)C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687323	0	33	-1.0	-38.48	286.26	5.38	-33.10
O=C(CC1CC(F)(F)C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687323	1	33	-1.0	-38.46	286.30	5.38	-33.08
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1C	REAL250004687324	0	35	-1.0	-46.74	297.39	4.92	-41.82
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1C	REAL250004687324	1	35	-1.0	-46.70	297.43	4.92	-41.78
COC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=NN1C	REAL250004687325	0	34	-1.0	-43.02	297.83	2.45	-40.57
COC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=NN1C	REAL250004687325	1	34	-1.0	-43.03	297.78	2.44	-40.59
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004687326	0	29	-1.0	-36.75	265.59	4.30	-32.45
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004687326	1	29	-1.0	-36.71	265.63	4.30	-32.41
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687327	0	31	-1.0	-48.78	275.41	3.24	-45.54
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687327	1	31	-1.0	-48.79	275.45	3.23	-45.56
CCCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CN1	REAL250004687328	0	37	-1.0	-45.24	309.78	5.42	-39.82
CCCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CN1	REAL250004687328	1	37	-1.0	-45.20	309.82	5.42	-39.78
COC(CC(C)C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687329	0	39	-1.0	-37.97	317.04	5.22	-32.75
COC(CC(C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687329	1	39	-1.0	-37.95	317.09	5.22	-32.73
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC2CC2C1	REAL250004687330	0	37	-1.0	-37.87	293.77	6.36	-31.51
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC2CC2C1	REAL250004687330	1	37	-1.0	-37.83	293.82	6.36	-31.47
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC12CC2	REAL250004687331	0	31	-1.0	-39.20	268.06	5.39	-33.81
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC12CC2	REAL250004687331	1	31	-1.0	-39.81	269.13	5.41	-34.40
CC1=C(F)C=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687332	0	33	-1.0	-38.25	281.52	6.16	-32.09
CC1=C(F)C=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687332	1	33	-1.0	-38.23	281.57	6.16	-32.07
CN1C=NC=C1C=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687333	0	34	-1.0	-45.40	297.05	5.80	-39.60
CN1C=NC=C1C=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687333	1	34	-1.0	-45.39	297.09	5.80	-39.59
CC(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=CC=N1	REAL250004687334	0	36	-1.0	-39.04	303.13	4.62	-34.42
CC(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=CC=N1	REAL250004687334	1	36	-1.0	-39.06	303.09	4.61	-34.45
C=CC(=O)N(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687335	0	34	-1.0	-44.17	295.33	3.76	-40.41
C=CC(=O)N(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687335	1	34	-1.0	-44.18	295.37	3.76	-40.42
O=C(CC1=NN=CN1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687336	0	29	-1.0	-48.57	258.35	3.54	-45.03
O=C(CC1=NN=CN1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687336	1	29	-1.0	-48.58	258.39	3.54	-45.04
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)=C1CCC1	REAL250004687337	0	31	-1.0	-42.43	269.91	5.24	-37.19
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)=C1CCC1	REAL250004687337	1	31	-1.0	-42.42	269.95	5.24	-37.18
CNC1=CN=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687338	0	33	-1.0	-44.67	288.49	1.55	-43.12
CNC1=CN=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687338	1	33	-1.0	-44.71	288.45	1.54	-43.17
CC1CCCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687339	0	39	-1.0	-38.18	302.22	6.25	-31.93
CC1CCCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687339	1	39	-1.0	-38.15	302.26	6.25	-31.90
NC1=NN(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687340	0	31	-1.0	-43.89	275.56	4.56	-39.33
NC1=NN(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687340	1	31	-1.0	-43.89	275.52	4.56	-39.33
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCC(F)C1	REAL250004687341	0	36	-1.0	-37.96	292.91	5.78	-32.18
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCC(F)C1	REAL250004687341	1	36	-1.0	-37.90	292.96	5.79	-32.11
CN1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)NC1=O	REAL250004687342	0	33	-1.0	-40.45	282.93	0.90	-39.55
CN1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)NC1=O	REAL250004687342	1	33	-1.0	-40.43	282.98	0.90	-39.53
CC1=C(C)CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687343	0	40	-1.0	-39.29	317.71	6.79	-32.50
CC1=C(C)CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687343	1	40	-1.0	-39.23	317.75	6.79	-32.44
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN2CCCC2=N1	REAL250004687344	0	34	-1.0	-52.17	291.07	5.07	-47.10
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN2CCCC2=N1	REAL250004687344	1	34	-1.0	-52.11	291.11	5.07	-47.04
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=NC=C1	REAL250004687345	0	35	-1.0	-38.91	296.53	4.91	-34.00
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=NC=C1	REAL250004687345	1	35	-1.0	-39.10	297.54	4.94	-34.16
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(CCC2)C1	REAL250004687346	0	37	-1.0	-38.30	301.70	6.30	-32.00
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(CCC2)C1	REAL250004687346	1	37	-1.0	-38.50	300.74	6.29	-32.21
COC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687347	0	33	-1.0	-45.25	287.50	3.07	-42.18
COC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687347	1	33	-1.0	-45.30	287.45	3.06	-42.24
CCN1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687348	0	33	-1.0	-48.75	287.46	4.09	-44.66
CCN1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687348	1	33	-1.0	-48.45	288.43	4.12	-44.33
O=C(C=CC1CCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687349	0	37	-1.0	-39.22	305.42	6.46	-32.76
O=C(C=CC1CCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687349	1	37	-1.0	-39.22	305.46	6.46	-32.76
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC(=O)C1	REAL250004687350	0	32	-1.0	-39.61	271.87	4.12	-35.49
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC(=O)C1	REAL250004687350	1	32	-1.0	-39.57	271.92	4.13	-35.44
COCC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687352	0	37	-1.0	-40.16	308.98	4.31	-35.85
COCC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687352	1	37	-1.0	-40.15	309.03	4.31	-35.84
CN1C=CC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687353	0	33	-1.0	-46.02	287.16	3.90	-42.12
CN1C=CC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687353	1	33	-1.0	-46.00	287.20	3.90	-42.10
C=CCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687354	0	33	-1.0	-48.61	295.99	3.19	-45.42
C=CCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687354	1	33	-1.0	-48.61	295.94	3.19	-45.42
CC(C)(C)C[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687355	0	42	-1.0	-38.69	336.02	7.10	-31.59
CC(C)(C)C[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687355	1	42	-1.0	-38.66	336.06	7.10	-31.56
CC1=NOC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687356	0	29	-1.0	-36.90	258.95	3.52	-33.38
CC1=NOC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687356	1	29	-1.0	-36.86	258.99	3.52	-33.34
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CS(=O)(=O)C1	REAL250004687357	0	30	-1.0	-43.32	271.01	0.31	-43.01
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CS(=O)(=O)C1	REAL250004687357	1	30	-1.0	-43.32	271.06	0.30	-43.02
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCNC1=O	REAL250004687358	0	34	-1.0	-48.28	280.63	1.99	-46.29
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCNC1=O	REAL250004687358	1	34	-1.0	-48.21	280.67	2.00	-46.21
CN1C(=O)NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687359	0	31	-1.0	-38.80	271.35	2.16	-36.64
CN1C(=O)NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687359	1	31	-1.0	-38.80	271.39	2.16	-36.64
CCC=C(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687360	0	30	-1.0	-40.69	264.97	4.59	-36.10
CCC=C(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687360	1	30	-1.0	-40.65	265.02	4.60	-36.05
O=C(CC1CSC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687361	0	31	-1.0	-38.34	273.47	4.82	-33.52
O=C(CC1CSC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687361	1	31	-1.0	-38.35	273.51	4.84	-33.51
COC1=NN(C)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687362	0	34	-1.0	-43.32	298.51	1.50	-41.82
COC1=NN(C)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687362	1	34	-1.0	-43.35	298.47	1.49	-41.86
COC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687364	0	31	-1.0	-41.44	277.99	3.92	-37.52
COC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687364	1	31	-1.0	-41.42	278.04	3.93	-37.49
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=CN1	REAL250004687366	0	30	-1.0	-49.59	262.39	3.58	-46.01
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=CN1	REAL250004687366	1	30	-1.0	-49.53	262.43	3.59	-45.94
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=CN1	REAL250004687367	0	33	-1.0	-49.52	283.77	4.31	-45.21
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=CN1	REAL250004687367	1	33	-1.0	-49.50	283.80	4.31	-45.19
COC(OC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687368	0	31	-1.0	-43.60	263.92	2.08	-41.52
COC(OC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687368	1	31	-1.0	-43.60	263.99	2.10	-41.50
N#CCCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687369	0	33	-1.0	-42.34	289.98	5.25	-37.09
N#CCCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687369	1	33	-1.0	-42.34	290.03	5.25	-37.09
CC(=CC1=CC=CO1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687370	0	34	-1.0	-42.59	290.92	5.67	-36.92
CC(=CC1=CC=CO1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687370	1	34	-1.0	-42.58	290.98	5.67	-36.91
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=COC(CO)=C1	REAL250004687371	0	31	-1.0	-42.39	278.20	0.93	-41.46
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COC(CO)=C1	REAL250004687371	1	31	-1.0	-42.43	278.25	0.94	-41.49
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CSC1	REAL250004687372	0	28	-1.0	-36.40	252.72	4.10	-32.30
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CSC1	REAL250004687372	1	28	-1.0	-36.39	252.76	4.10	-32.29
C[C@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687373	0	39	-1.0	-38.05	307.39	6.32	-31.73
C[C@H]1CC[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687373	1	39	-1.0	-38.06	307.44	6.31	-31.75
CCC(CO)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687375	0	33	-1.0	-38.64	272.91	1.55	-37.09
CCC(CO)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687375	1	33	-1.0	-38.71	273.11	1.56	-37.15
O=C(CNC1=CC=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687376	0	34	-1.0	-39.76	293.80	3.55	-36.21
O=C(CNC1=CC=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687376	1	34	-1.0	-39.76	293.85	3.57	-36.19
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@H]1C1CCC1	REAL250004687377	0	37	-1.0	-38.65	305.36	6.66	-31.99
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@H]1C1CCC1	REAL250004687377	1	37	-1.0	-38.66	305.40	6.66	-32.00
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004687378	0	38	-1.0	-38.31	299.16	6.47	-31.84
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004687378	1	38	-1.0	-38.33	299.20	6.47	-31.86
CC(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=CN=C1	REAL250004687379	0	36	-1.0	-39.75	303.68	6.10	-33.65
CC(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=CN=C1	REAL250004687379	1	36	-1.0	-39.78	303.73	6.11	-33.67
CCN1C=CC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687380	0	36	-1.0	-44.56	308.67	4.76	-39.80
CCN1C=CC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687380	1	36	-1.0	-44.57	308.71	4.76	-39.81
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@]12C[C@H]1COC2	REAL250004687381	0	32	-1.0	-41.78	270.85	3.14	-38.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@]12C[C@H]1COC2	REAL250004687381	1	32	-1.0	-41.79	270.89	3.16	-38.63
CCC1=NOC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687382	0	32	-1.0	-36.90	280.41	4.26	-32.64
CCC1=NOC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687382	1	32	-1.0	-36.87	280.45	4.26	-32.61
CCC(C#N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687383	0	30	-1.0	-38.48	265.62	4.10	-34.38
CCC(C#N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687383	1	30	-1.0	-38.50	265.66	4.10	-34.40
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1C1CCCC1	REAL250004687384	0	40	-1.0	-39.96	315.12	6.98	-32.98
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1C1CCCC1	REAL250004687384	1	40	-1.0	-40.03	315.24	6.98	-33.05
CC(=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)(C)C	REAL250004687385	0	39	-1.0	-39.80	309.72	6.13	-33.67
CC(=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)(C)C	REAL250004687385	1	39	-1.0	-39.83	309.76	6.13	-33.70
CN1C=C(C=CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687386	0	33	-1.0	-50.92	296.74	3.23	-47.69
CN1C=C(C=CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687386	1	33	-1.0	-50.93	296.78	3.23	-47.70
CC(C)(O)C(O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687387	0	34	-1.0	-39.49	279.51	-0.38	-39.87
CC(C)(O)C(O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687387	1	34	-1.0	-39.48	279.56	-0.38	-39.86
CCC(O)C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687388	0	36	-1.0	-40.25	292.49	2.94	-37.31
CCC(O)C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687388	1	36	-1.0	-40.23	292.53	2.94	-37.29
CCC1=CNC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687389	0	36	-1.0	-43.54	307.06	4.20	-39.34
CCC1=CNC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687389	1	36	-1.0	-43.50	307.10	4.20	-39.30
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2CC2C1	REAL250004687390	0	34	-1.0	-38.43	278.42	5.73	-32.70
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2CC2C1	REAL250004687390	1	34	-1.0	-39.57	279.48	5.76	-33.81
CC(=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CO1	REAL250004687391	0	34	-1.0	-41.68	295.59	5.54	-36.14
CC(=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CO1	REAL250004687391	1	34	-1.0	-41.65	295.63	5.55	-36.10
CC=CC(O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687392	0	31	-1.0	-38.60	271.78	2.34	-36.26
CC=CC(O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687392	1	31	-1.0	-38.55	271.82	2.34	-36.21
CC1=CC=NC=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687393	0	35	-1.0	-39.63	297.16	4.83	-34.80
CC1=CC=NC=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687393	1	35	-1.0	-39.66	297.20	4.84	-34.82
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCC2CC21	REAL250004687394	0	37	-1.0	-38.34	293.72	6.27	-32.07
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCC2CC21	REAL250004687394	1	37	-1.0	-38.31	293.77	6.28	-32.03
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(CF)C=C1	REAL250004687395	0	33	-1.0	-41.15	289.48	6.30	-34.85
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(CF)C=C1	REAL250004687395	1	33	-1.0	-41.15	289.52	6.30	-34.85
O=C(CCC1CC1(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687396	0	33	-1.0	-41.42	291.27	5.65	-35.77
O=C(CCC1CC1(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687396	1	33	-1.0	-41.42	291.31	5.66	-35.76
CC1=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)OC=C1	REAL250004687397	0	33	-1.0	-41.11	286.43	4.91	-36.20
CC1=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)OC=C1	REAL250004687397	1	33	-1.0	-41.07	286.47	4.91	-36.16
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=C2CCCN12	REAL250004687398	0	34	-1.0	-41.46	286.44	4.99	-36.47
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=C2CCCN12	REAL250004687398	1	34	-1.0	-41.46	286.48	4.99	-36.47
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(N)=N1	REAL250004687399	0	33	-1.0	-39.19	283.32	2.59	-36.60
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(N)=N1	REAL250004687399	1	33	-1.0	-39.18	283.37	2.60	-36.58
CC(CC1=CC=CO1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687401	0	36	-1.0	-39.17	305.09	5.64	-33.53
CC(CC1=CC=CO1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687401	1	36	-1.0	-39.21	305.14	5.65	-33.56
CC1(C)CCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687402	0	36	-1.0	-38.58	286.85	5.48	-33.10
CC1(C)CCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687402	1	36	-1.0	-38.73	287.14	5.50	-33.23
CC[C@@H]1CCO[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687403	0	37	-1.0	-41.08	295.66	5.33	-35.75
CC[C@@H]1CCO[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687403	1	37	-1.0	-41.07	295.70	5.33	-35.74
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN(C2CC2)N=N1	REAL250004687404	0	33	-1.0	-48.71	291.44	3.31	-45.40
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN(C2CC2)N=N1	REAL250004687404	1	33	-1.0	-48.73	291.40	3.31	-45.42
O=C(COCC(F)F)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687405	0	30	-1.0	-44.32	273.73	3.72	-40.60
O=C(COCC(F)F)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687405	1	30	-1.0	-44.24	273.77	3.72	-40.52
COC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004687406	0	30	-1.0	-47.05	273.50	-0.90	-47.95
COC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004687406	1	30	-1.0	-47.01	273.44	-0.91	-47.92
CCCC=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687407	0	33	-1.0	-39.37	282.28	5.33	-34.04
CCCC=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687407	1	33	-1.0	-39.30	282.32	5.33	-33.97
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NC=CC=C1F	REAL250004687408	0	29	-1.0	-47.33	263.31	3.85	-43.48
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NC=CC=C1F	REAL250004687408	1	29	-1.0	-47.32	263.26	3.85	-43.47
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687409	0	29	-1.0	-41.33	261.50	0.92	-40.41
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687409	1	29	-1.0	-41.30	261.55	0.92	-40.38
CC1=COC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687410	0	30	-1.0	-40.63	263.75	4.13	-36.50
CC1=COC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687410	1	30	-1.0	-40.55	263.79	4.13	-36.42
COCC(OC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687411	0	34	-1.0	-39.24	288.75	2.61	-36.63
COCC(OC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687411	1	34	-1.0	-39.17	288.80	2.61	-36.56
CN1CCC[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687412	0	35	-1.0	-39.78	286.79	2.50	-37.28
CN1CCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687412	1	35	-1.0	-39.72	286.83	2.49	-37.23
CN1CCC[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687413	0	35	-1.0	-39.37	286.09	2.68	-36.69
CN1CCC[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687413	1	35	-1.0	-39.37	286.14	2.68	-36.69
C[C@H](C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N(C)C	REAL250004687414	0	34	-1.0	-38.48	271.12	1.83	-36.65
C[C@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N(C)C	REAL250004687414	1	34	-1.0	-38.54	271.16	1.84	-36.70
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CCCC(OCC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687418	0	39	-1.0	-38.69	322.25	5.71	-32.98
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COC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687419	1	34	-1.0	-39.49	285.32	3.40	-36.09
CCOC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004687420	0	37	-1.0	-38.70	308.42	5.81	-32.89
CCOC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004687420	1	37	-1.0	-38.68	308.47	5.82	-32.86
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O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN(C2CC2)N=C1	REAL250004687422	0	34	-1.0	-43.30	296.22	4.76	-38.54
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN(C2CC2)N=C1	REAL250004687422	1	34	-1.0	-43.29	296.18	4.75	-38.54
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1COC(=O)N1	REAL250004687423	0	29	-1.0	-39.99	258.53	-0.24	-40.23
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1COC(=O)N1	REAL250004687423	1	29	-1.0	-39.97	258.58	-0.23	-40.20
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O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCC2(CC2)C1	REAL250004687425	1	40	-1.0	-38.45	318.53	7.01	-31.44
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CCCN1N=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687426	1	36	-1.0	-39.34	306.69	4.84	-34.50
CC1=CN=CN1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687427	0	33	-1.0	-40.19	287.02	5.71	-34.48
CC1=CN=CN1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687427	1	33	-1.0	-40.23	287.07	5.70	-34.53
CCC(F)(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687428	0	29	-1.0	-38.63	257.98	4.07	-34.56
CCC(F)(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687428	1	29	-1.0	-38.61	258.02	4.09	-34.52
COC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC1	REAL250004687429	0	37	-1.0	-39.97	298.13	5.05	-34.92
COC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC1	REAL250004687429	1	37	-1.0	-39.93	298.17	5.05	-34.88
CCN1C=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687430	0	33	-1.0	-49.42	288.96	5.60	-43.82
CCN1C=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687430	1	33	-1.0	-49.44	288.92	5.60	-43.84
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O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004687432	0	34	-1.0	-38.58	279.58	5.78	-32.80
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004687432	1	34	-1.0	-38.55	279.62	5.78	-32.77
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC2(CC2)CC1	REAL250004687433	0	40	-1.0	-38.07	318.47	7.01	-31.06
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC2(CC2)CC1	REAL250004687433	1	40	-1.0	-38.08	318.52	7.01	-31.07
CC1=NC=CN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687434	0	31	-1.0	-43.63	268.44	2.53	-41.10
CC1=NC=CN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687434	1	31	-1.0	-43.60	268.60	2.54	-41.06
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(CC2)C1	REAL250004687435	0	34	-1.0	-38.63	284.79	5.81	-32.82
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(CC2)C1	REAL250004687435	1	34	-1.0	-38.60	284.84	5.82	-32.78
CN1C=C(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687436	0	35	-1.0	-48.37	304.31	3.43	-44.94
CN1C=C(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687436	1	35	-1.0	-48.32	304.36	3.45	-44.87
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O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC(Cl)=NO1	REAL250004687437	1	26	-1.0	-37.90	256.30	3.30	-34.60
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1COC(=O)N1	REAL250004687438	0	29	-1.0	-39.97	258.51	-0.22	-40.19
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1COC(=O)N1	REAL250004687438	1	29	-1.0	-39.93	258.55	-0.21	-40.14
CN1C(=O)NCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687439	0	33	-1.0	-40.48	282.45	0.93	-39.55
CN1C(=O)NCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687439	1	33	-1.0	-40.49	282.49	0.93	-39.56
C[C@@H](C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N(C)C	REAL250004687440	0	34	-1.0	-38.55	273.10	1.88	-36.67
C[C@@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N(C)C	REAL250004687440	1	34	-1.0	-38.58	273.20	1.89	-36.69
CCC(C)(C)C(=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687441	0	37	-1.0	-41.84	297.65	4.71	-37.13
CCC(C)(C)C(=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687441	1	37	-1.0	-41.84	297.69	4.71	-37.13
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1C[C@@H](O)C1	REAL250004687442	0	31	-1.0	-41.30	264.28	1.03	-40.27
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1C[C@@H](O)C1	REAL250004687442	1	31	-1.0	-41.28	264.32	1.03	-40.25
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O=C(C=CCN1C=NC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687443	1	33	-1.0	-45.73	296.39	6.21	-39.52
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@H]1C1=CNC=N1	REAL250004687444	0	34	-1.0	-45.60	295.34	5.11	-40.49
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@H]1C1=CNC=N1	REAL250004687444	1	34	-1.0	-45.57	295.39	5.12	-40.45
CC1=CC=NN1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687445	0	33	-1.0	-42.92	287.11	4.04	-38.88
CC1=CC=NN1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687445	1	33	-1.0	-42.87	287.15	4.05	-38.82
CC(Cl)=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687446	0	27	-1.0	-39.52	251.97	4.31	-35.21
CC(Cl)=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687446	1	27	-1.0	-39.47	252.01	4.31	-35.16
CC1=C(CO)C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687447	0	34	-1.0	-46.54	299.25	1.69	-44.85
CC1=C(CO)C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687447	1	34	-1.0	-46.39	298.28	1.66	-44.73
CN1C=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC1=O	REAL250004687448	0	32	-1.0	-46.26	283.41	4.02	-42.24
CN1C=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC1=O	REAL250004687448	1	32	-1.0	-46.33	283.37	4.01	-42.32
CC1=C(C)NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687450	0	33	-1.0	-47.17	285.25	3.30	-43.87
CC1=C(C)NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687450	1	33	-1.0	-47.12	285.29	3.30	-43.82
CC1=NN=C(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687451	0	34	-1.0	-41.98	299.63	-0.12	-42.10
CC1=NN=C(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687451	1	34	-1.0	-41.90	299.68	-0.11	-42.01
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NN=C(C2CC2)O1	REAL250004687452	0	32	-1.0	-44.53	288.73	0.21	-44.32
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NN=C(C2CC2)O1	REAL250004687452	1	32	-1.0	-44.48	288.78	0.21	-44.27
C#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1	REAL250004687453	0	32	-1.0	-41.04	288.70	6.68	-34.36
C#CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1	REAL250004687453	1	32	-1.0	-41.02	288.74	6.68	-34.34
N#CC1(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCOC1	REAL250004687454	0	32	-1.0	-38.80	278.69	2.55	-36.25
N#CC1(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCOC1	REAL250004687454	1	32	-1.0	-38.73	278.73	2.56	-36.17
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CC=N1	REAL250004687455	0	34	-1.0	-42.29	290.91	2.85	-39.44
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CC=N1	REAL250004687455	1	34	-1.0	-42.27	290.96	2.87	-39.40
O=C(CCOC1COC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687456	0	35	-1.0	-38.70	299.44	1.79	-36.91
O=C(CCOC1COC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687456	1	35	-1.0	-38.66	299.49	1.80	-36.86
NC(=O)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687457	0	30	-1.0	-43.56	263.82	0.01	-43.55
NC(=O)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687457	1	30	-1.0	-43.49	263.86	0.01	-43.48
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC(=O)N=CN1	REAL250004687458	1	29	-1.0	-41.90	261.07	1.67	-40.23
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC(=O)N=CN1	REAL250004687458	1	29	-1.0	-41.88	261.02	1.67	-40.21
O=C(CN1CCOC1=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687459	0	32	-1.0	-44.72	281.37	2.98	-41.74
O=C(CN1CCOC1=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687459	1	32	-1.0	-44.73	281.41	3.00	-41.73
O=C(CCCN1C=NC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687460	0	35	-1.0	-44.32	304.80	6.38	-37.94
O=C(CCCN1C=NC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687460	1	35	-1.0	-44.32	304.76	6.37	-37.95
CCCC=CC(O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687461	0	37	-1.0	-38.65	314.33	3.89	-34.76
CCCC=CC(O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687461	1	37	-1.0	-38.68	314.37	3.89	-34.79
CC1=NC=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687462	0	32	-1.0	-42.00	282.54	1.74	-40.26
CC1=NC=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687462	1	32	-1.0	-42.01	282.58	1.74	-40.27
O=C(CC1=CON=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687463	0	29	-1.0	-40.42	260.15	3.53	-36.89
O=C(CC1=CON=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687463	1	29	-1.0	-40.48	260.11	3.53	-36.95
O=CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)S1	REAL250004687464	0	29	-1.0	-39.39	278.24	4.34	-35.05
O=CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)S1	REAL250004687464	1	29	-1.0	-39.38	278.29	4.34	-35.04
CN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N(C)C1=O	REAL250004687466	0	34	-1.0	-39.32	293.64	4.22	-35.10
CN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N(C)C1=O	REAL250004687466	1	34	-1.0	-39.34	293.68	4.22	-35.12
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1C	REAL250004687467	0	33	-1.0	-41.25	279.33	4.65	-36.60
CC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1C	REAL250004687467	1	33	-1.0	-41.24	279.35	4.65	-36.59
NC(=O)[C@@H]1C[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687468	0	31	-1.0	-48.10	270.70	1.07	-47.03
NC(=O)[C@@H]1C[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687468	1	31	-1.0	-48.09	270.75	1.08	-47.01
CC[C@@H](C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N(C)C	REAL250004687469	1	37	-1.0	-37.18	290.75	2.75	-34.43
CC[C@@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N(C)C	REAL250004687469	1	37	-1.0	-37.17	290.81	2.75	-34.42
CC[C@H](C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N(C)C	REAL250004687470	1	37	-1.0	-39.26	287.67	2.96	-36.30
CC[C@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N(C)C	REAL250004687470	1	37	-1.0	-39.28	287.74	2.97	-36.31
CN(C)C(=O)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687471	0	36	-1.0	-43.81	303.52	3.45	-40.36
CN(C)C(=O)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687471	1	36	-1.0	-43.81	303.56	3.46	-40.35
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004687472	0	34	-1.0	-39.86	298.50	5.76	-34.10
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004687472	1	34	-1.0	-39.80	298.55	5.77	-34.03
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN(C2CC2)C=N1	REAL250004687473	0	34	-1.0	-48.97	296.41	6.08	-42.89
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN(C2CC2)C=N1	REAL250004687473	1	34	-1.0	-49.01	296.37	6.07	-42.94
CCC(NC(C)=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687474	0	36	-1.0	-41.55	297.26	2.30	-39.25
CCC(NC(C)=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687474	1	36	-1.0	-41.52	297.30	2.30	-39.22
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1CCC(=O)O1	REAL250004687475	0	30	-1.0	-40.56	264.62	4.41	-36.15
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1CCC(=O)O1	REAL250004687475	1	30	-1.0	-40.53	264.66	4.41	-36.12
CN1C(=O)OCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687476	0	32	-1.0	-40.66	275.91	2.38	-38.28
CN1C(=O)OCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687476	1	32	-1.0	-40.66	275.95	2.39	-38.27
CC1=CC(C)=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)S1	REAL250004687477	0	33	-1.0	-41.62	292.36	5.95	-35.67
CC1=CC(C)=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)S1	REAL250004687477	1	33	-1.0	-41.61	292.40	5.96	-35.65
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC(C2CC2)C1	REAL250004687478	0	37	-1.0	-38.68	305.64	6.63	-32.05
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC(C2CC2)C1	REAL250004687478	1	37	-1.0	-38.64	305.68	6.63	-32.01
O=C(CC1=CNC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687479	0	30	-1.0	-45.03	263.63	3.81	-41.22
O=C(CC1=CNC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687479	1	30	-1.0	-44.99	263.67	3.81	-41.18
CC(=C(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004687480	0	34	-1.0	-42.13	287.82	5.98	-36.15
CC(=C(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004687480	1	34	-1.0	-41.90	286.84	5.96	-35.94
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1CCC(=O)N1	REAL250004687481	0	31	-1.0	-40.71	268.41	1.07	-39.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CCC(=O)N1	REAL250004687481	1	31	-1.0	-40.66	268.46	1.07	-39.59
CC1C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1C1CC1	REAL250004687482	0	37	-1.0	-38.89	300.00	6.56	-32.33
CC1C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1C1CC1	REAL250004687482	1	37	-1.0	-38.92	300.08	6.55	-32.37
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCC12CC2	REAL250004687483	0	37	-1.0	-38.84	297.36	6.44	-32.40
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCC12CC2	REAL250004687483	1	37	-1.0	-38.84	297.41	6.44	-32.40
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CN=N1	REAL250004687484	0	28	-1.0	-48.55	253.81	2.63	-45.92
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CN=N1	REAL250004687484	1	28	-1.0	-48.60	253.76	2.63	-45.97
COC1=CC=CN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687485	0	33	-1.0	-49.99	286.26	4.22	-45.77
COC1=CC=CN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687485	1	33	-1.0	-50.02	286.21	4.22	-45.80
CC1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(C)O1	REAL250004687486	0	37	-1.0	-37.02	302.34	4.02	-33.00
CC1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(C)O1	REAL250004687486	1	37	-1.0	-37.07	302.38	4.02	-33.05
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2CC1C1CC12	REAL250004687487	0	38	-1.0	-40.08	295.02	6.49	-33.59
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2CC1C1CC12	REAL250004687487	1	38	-1.0	-40.08	295.06	6.51	-33.57
CCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(C)=N1	REAL250004687488	0	36	-1.0	-40.14	306.17	4.69	-35.45
CCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(C)=N1	REAL250004687488	1	36	-1.0	-40.10	306.22	4.69	-35.41
COCC=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687489	0	31	-1.0	-39.91	273.05	2.83	-37.08
COCC=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687489	1	31	-1.0	-39.89	273.09	2.83	-37.06
CC1=CN=C(F)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687490	0	32	-1.0	-41.03	282.55	4.32	-36.71
CC1=CN=C(F)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687490	1	32	-1.0	-41.05	282.50	4.31	-36.74
CC1=CC(F)=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687491	0	32	-1.0	-39.28	277.97	4.29	-34.99
CC1=CC(F)=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687491	1	32	-1.0	-39.29	278.01	4.29	-35.00
N#CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004687492	0	28	-1.0	-36.25	265.76	3.98	-32.27
N#CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004687492	1	28	-1.0	-36.22	265.80	3.99	-32.23
NC1=CC=CN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687493	0	31	-1.0	-46.41	268.55	2.00	-44.41
NC1=CC=CN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687493	1	31	-1.0	-46.37	268.50	2.00	-44.37
CC1=CON=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687494	0	29	-1.0	-46.53	259.07	3.42	-43.11
CC1=CON=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687494	1	29	-1.0	-46.57	259.03	3.41	-43.16
CC1CC1C1CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687495	0	37	-1.0	-39.17	307.99	6.77	-32.40
CC1CC1C1CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687495	1	37	-1.0	-39.17	308.03	6.77	-32.40
CCN1N=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1C	REAL250004687496	0	36	-1.0	-44.06	303.90	4.57	-39.49
CCN1N=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1C	REAL250004687496	1	36	-1.0	-44.07	303.95	4.59	-39.48
CC1(C#CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687497	0	32	-1.0	-42.01	285.09	5.86	-36.15
CC1(C#CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687497	1	32	-1.0	-42.03	285.14	5.86	-36.17
CN1CCCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687498	0	38	-1.0	-39.06	300.69	3.28	-35.78
CN1CCCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687498	1	38	-1.0	-39.04	300.73	3.28	-35.76
CC1(CCCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687499	0	35	-1.0	-41.26	301.27	0.59	-40.67
CC1(CCCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687499	1	35	-1.0	-41.22	301.32	0.60	-40.62
C=CC=CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687500	0	31	-1.0	-38.33	274.30	5.15	-33.18
C=CC=CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687500	1	31	-1.0	-38.32	274.34	5.15	-33.17
CN(C)C(=O)C=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687501	0	34	-1.0	-44.14	294.54	3.26	-40.88
CN(C)C(=O)C=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687501	1	34	-1.0	-44.11	294.59	3.26	-40.85
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004687502	0	38	-1.0	-40.54	300.67	5.12	-35.42
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004687502	1	38	-1.0	-40.54	300.72	5.12	-35.42
CNC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004687503	0	34	-1.0	-47.36	292.71	2.53	-44.83
CNC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004687503	1	34	-1.0	-47.38	292.67	2.52	-44.86
O=C(CC1=CC=C(F)C=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687504	0	32	-1.0	-40.27	284.96	4.60	-35.67
O=C(CC1=CC=C(F)C=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687504	1	32	-1.0	-40.23	285.00	4.60	-35.63
NC1=CC(F)=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687505	0	32	-1.0	-37.88	277.71	3.76	-34.12
NC1=CC(F)=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687505	1	32	-1.0	-37.84	277.75	3.76	-34.08
O=C(CO)NCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687506	0	34	-1.0	-48.79	297.70	-0.61	-49.40
O=C(CO)NCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687506	1	34	-1.0	-48.79	297.75	-0.61	-49.40
O=C(CC1CCNC1=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687507	0	34	-1.0	-48.74	284.88	2.73	-46.01
O=C(CC1CCNC1=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687507	1	34	-1.0	-48.71	284.93	2.74	-45.97
NC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC=N1	REAL250004687508	0	31	-1.0	-39.91	271.90	2.47	-37.44
NC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC=N1	REAL250004687508	1	31	-1.0	-39.94	271.85	2.47	-37.47
CCCC(CC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687509	0	38	-1.0	-38.33	300.93	5.92	-32.41
CCCC(CC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687509	1	38	-1.0	-38.27	300.98	5.93	-32.34
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C2(CC2)C12CC2	REAL250004687510	0	35	-1.0	-40.45	301.56	6.89	-33.56
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2(CC2)C12CC2	REAL250004687510	1	35	-1.0	-40.46	301.61	6.90	-33.56
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC=CCC1	REAL250004687511	0	37	-1.0	-37.96	293.11	6.18	-31.78
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC=CCC1	REAL250004687511	1	37	-1.0	-37.91	293.16	6.18	-31.73
CCN1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1C	REAL250004687512	0	37	-1.0	-45.73	308.38	6.43	-39.30
CCN1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1C	REAL250004687512	1	37	-1.0	-45.72	308.43	6.43	-39.29
CC1=COC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687513	0	30	-1.0	-42.69	267.65	4.18	-38.51
CC1=COC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687513	1	30	-1.0	-42.67	267.69	4.19	-38.48
O=C(C=CC1=CSC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687514	0	31	-1.0	-40.65	286.10	5.64	-35.01
O=C(C=CC1=CSC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687514	1	31	-1.0	-40.55	285.13	5.62	-34.93
CCC1=NN(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687515	0	36	-1.0	-38.28	299.66	4.78	-33.50
CCC1=NN(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687515	1	36	-1.0	-38.25	299.73	4.79	-33.46
NC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687516	0	31	-1.0	-46.24	272.87	1.63	-44.61
NC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687516	1	31	-1.0	-46.32	272.83	1.63	-44.69
O=C(C[C@@H]1C[C@H]1C1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687517	0	37	-1.0	-37.95	310.63	6.98	-30.97
O=C(C[C@@H]1C[C@H]1C1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687517	1	37	-1.0	-37.96	310.67	6.99	-30.97
C=CC(C)(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687518	0	36	-1.0	-37.23	287.99	5.46	-31.77
C=CC(C)(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687518	1	36	-1.0	-37.29	288.04	5.46	-31.83
O=C(COC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687519	0	31	-1.0	-40.02	270.04	4.16	-35.86
O=C(COC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687519	1	31	-1.0	-40.03	270.09	4.16	-35.87
O=C(COC1=CC=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687520	0	33	-1.0	-43.17	292.58	3.40	-39.77
O=C(COC1=CC=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687520	1	33	-1.0	-43.20	292.53	3.39	-39.81
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC(=O)C=CN1	REAL250004687521	0	30	-1.0	-40.76	266.41	3.22	-37.54
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC(=O)C=CN1	REAL250004687521	1	30	-1.0	-40.75	266.46	3.22	-37.53
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CSN=C1	REAL250004687522	0	26	-1.0	-36.54	247.46	3.12	-33.42
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CSN=C1	REAL250004687522	1	26	-1.0	-36.56	247.41	3.12	-33.44
CC1=CN(C)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687523	0	34	-1.0	-43.64	290.01	5.76	-37.88
CC1=CN(C)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687523	1	34	-1.0	-43.70	290.05	5.77	-37.93
COC1=NC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687524	0	32	-1.0	-47.63	285.99	0.30	-47.33
COC1=NC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687524	1	32	-1.0	-47.59	285.95	0.30	-47.29
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(F)O1	REAL250004687525	0	27	-1.0	-41.46	252.15	3.61	-37.85
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(F)O1	REAL250004687525	1	27	-1.0	-41.38	251.15	3.58	-37.80
CC1COC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687526	0	34	-1.0	-40.46	282.71	4.28	-36.18
CC1COC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687526	1	34	-1.0	-40.44	282.75	4.28	-36.16
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1CCO[C@H]1C1CC1	REAL250004687527	0	38	-1.0	-37.77	308.96	4.98	-32.79
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CCO[C@H]1C1CC1	REAL250004687527	1	38	-1.0	-37.72	309.01	4.98	-32.74
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=CC(O)=C1F	REAL250004687528	0	31	-1.0	-43.51	275.88	2.68	-40.83
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=CC(O)=C1F	REAL250004687528	1	31	-1.0	-43.51	275.93	2.70	-40.81
CCN1CCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687529	0	35	-1.0	-39.35	288.53	1.82	-37.53
CCN1CCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687529	1	35	-1.0	-39.35	288.58	1.83	-37.52
CCC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004687530	0	32	-1.0	-44.98	283.64	4.36	-40.62
CCC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004687530	1	32	-1.0	-44.92	283.68	4.36	-40.56
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=NC(CO)=C1	REAL250004687531	0	33	-1.0	-41.30	287.47	1.16	-40.14
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=NC(CO)=C1	REAL250004687531	1	33	-1.0	-41.34	287.51	1.16	-40.18
CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1O	REAL250004687532	0	33	-1.0	-47.91	286.89	2.86	-45.05
CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1O	REAL250004687532	1	33	-1.0	-47.89	286.94	2.87	-45.02
O=C(CCCCCO)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687534	0	36	-1.0	-40.41	302.05	2.17	-38.24
O=C(CCCCCO)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687534	1	36	-1.0	-40.43	302.10	2.17	-38.26
C=C1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687535	0	37	-1.0	-38.24	299.85	6.16	-32.08
C=C1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687535	1	37	-1.0	-38.23	299.90	6.16	-32.07
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC=CCCC1	REAL250004687536	0	40	-1.0	-37.80	303.85	6.62	-31.18
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC=CCCC1	REAL250004687536	1	40	-1.0	-37.78	303.89	6.61	-31.17
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=NN1C1CC1	REAL250004687537	0	34	-1.0	-40.11	294.01	4.89	-35.22
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=NN1C1CC1	REAL250004687537	1	34	-1.0	-40.17	294.01	4.89	-35.28
CC1=CN=C(F)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687538	0	32	-1.0	-40.09	278.40	4.30	-35.79
CC1=CN=C(F)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687538	1	32	-1.0	-40.11	278.16	4.30	-35.81
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCO1	REAL250004687539	0	37	-1.0	-42.01	295.71	4.86	-37.15
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCO1	REAL250004687539	1	37	-1.0	-42.02	295.75	4.87	-37.15
NC1=NN(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687540	0	30	-1.0	-41.69	271.78	1.85	-39.84
NC1=NN(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687540	1	30	-1.0	-41.75	271.74	1.85	-39.90
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=NS1	REAL250004687541	0	26	-1.0	-39.52	248.76	3.12	-36.40
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=NS1	REAL250004687541	1	26	-1.0	-39.55	248.71	3.12	-36.43
COC(=O)[C@@H]1C[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687542	0	33	-1.0	-44.55	287.08	5.23	-39.32
COC(=O)[C@@H]1C[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687542	1	33	-1.0	-44.56	287.13	5.24	-39.32
C[C@@H]1CC=CC[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687543	0	37	-1.0	-38.41	297.40	6.06	-32.35
C[C@@H]1CC=CC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687543	1	37	-1.0	-38.41	297.52	6.05	-32.36
C#CCSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687544	0	29	-1.0	-40.36	276.44	5.02	-35.34
C#CCSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687544	1	29	-1.0	-40.36	276.49	5.03	-35.33
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NC=CC=N1	REAL250004687545	0	28	-1.0	-47.74	253.35	2.93	-44.81
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NC=CC=N1	REAL250004687545	1	28	-1.0	-47.66	254.31	2.96	-44.70
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C2CCC(=O)C21	REAL250004687546	0	33	-1.0	-47.06	274.89	4.79	-42.27
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2CCC(=O)C21	REAL250004687546	1	33	-1.0	-43.85	272.90	4.57	-39.28
CCOC1C(C)C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687547	0	37	-1.0	-42.96	311.83	4.55	-38.41
CCOC1C(C)C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687547	1	37	-1.0	-42.89	311.87	4.56	-38.33
O=C(CCN1C=NN=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687548	0	31	-1.0	-45.09	276.08	3.29	-41.80
O=C(CCN1C=NN=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687548	1	31	-1.0	-45.09	276.04	3.29	-41.80
NC1=CC=NN1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687549	0	32	-1.0	-42.95	280.57	2.32	-40.63
NC1=CC=NN1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687549	1	32	-1.0	-42.97	280.52	2.33	-40.64
CN1C=NC(C=CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687550	0	34	-1.0	-50.10	300.54	6.13	-43.97
CN1C=NC(C=CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687550	1	34	-1.0	-50.08	300.59	6.13	-43.95
O=C(CC1CC=CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687551	0	37	-1.0	-38.39	297.07	6.32	-32.07
O=C(CC1CC=CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687551	1	37	-1.0	-38.35	297.11	6.32	-32.03
CN1N=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1C=O	REAL250004687553	0	32	-1.0	-46.81	287.42	2.84	-43.97
CN1N=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1C=O	REAL250004687553	1	32	-1.0	-46.79	287.38	2.85	-43.94
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC2(CC1)N=N2	REAL250004687554	0	36	-1.0	-37.01	299.33	0.29	-36.72
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC2(CC1)N=N2	REAL250004687554	1	36	-1.0	-38.45	300.36	0.31	-38.14
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004687555	0	40	-1.0	-38.19	302.25	6.91	-31.28
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004687555	1	40	-1.0	-38.06	303.68	6.77	-31.29
C=C(CC(C)C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687556	0	36	-1.0	-40.44	294.87	5.78	-34.66
C=C(CC(C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687556	1	36	-1.0	-40.41	294.90	5.78	-34.63
O=CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004687557	0	31	-1.0	-45.00	281.15	3.47	-41.53
O=CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004687557	1	31	-1.0	-44.99	281.11	3.46	-41.53
CN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1C=O	REAL250004687558	0	33	-1.0	-52.47	292.75	4.57	-47.90
CN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1C=O	REAL250004687558	1	33	-1.0	-52.51	291.79	4.55	-47.96
O=CC1=CN=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687559	0	31	-1.0	-45.49	279.92	3.43	-42.06
O=CC1=CN=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687559	1	31	-1.0	-45.52	279.88	3.43	-42.09
CC(C)N1C=CN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687560	0	36	-1.0	-47.60	303.61	5.41	-42.19
CC(C)N1C=CN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687560	1	36	-1.0	-47.57	303.57	5.41	-42.16
CCC[C@H](O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687561	0	33	-1.0	-38.27	278.65	2.54	-35.73
CCC[C@H](O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687561	1	33	-1.0	-38.30	278.70	2.54	-35.76
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)(F)CO	REAL250004687562	0	27	-1.0	-43.01	248.78	0.10	-42.91
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)(F)CO	REAL250004687562	1	27	-1.0	-42.99	248.83	0.11	-42.88
CC1=NNC(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687563	0	36	-1.0	-40.39	309.36	3.89	-36.50
CC1=NNC(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687563	1	36	-1.0	-40.39	309.40	3.90	-36.49
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(CO)N=C1	REAL250004687564	0	33	-1.0	-41.81	287.25	1.15	-40.66
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(CO)N=C1	REAL250004687564	1	33	-1.0	-41.82	287.30	1.16	-40.66
CCOC=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687565	0	31	-1.0	-42.08	272.76	3.41	-38.67
CCOC=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687565	1	31	-1.0	-42.03	272.80	3.42	-38.61
CN1C=CN=C1CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687566	0	36	-1.0	-44.58	308.04	5.29	-39.29
CN1C=CN=C1CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687566	1	36	-1.0	-44.57	308.09	5.31	-39.26
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN(CCO)N=C1	REAL250004687567	0	34	-1.0	-43.01	299.53	0.73	-42.28
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN(CCO)N=C1	REAL250004687567	1	34	-1.0	-43.01	299.49	0.73	-42.28
CC1=COC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687568	0	29	-1.0	-43.85	262.64	0.72	-43.13
CC1=COC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687568	1	29	-1.0	-43.81	262.68	0.73	-43.08
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C(C=O)O1	REAL250004687569	0	32	-1.0	-45.38	286.27	4.07	-41.31
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C(C=O)O1	REAL250004687569	1	32	-1.0	-45.37	286.31	4.08	-41.29
C=CC(CC)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687570	0	36	-1.0	-37.73	297.02	5.76	-31.97
C=CC(CC)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687570	1	36	-1.0	-37.74	297.07	5.76	-31.98
CC1=CC(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004687571	0	35	-1.0	-42.98	303.41	5.05	-37.93
CC1=CC(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004687571	1	35	-1.0	-42.97	303.46	5.06	-37.91
CCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687572	0	32	-1.0	-49.15	284.18	2.67	-46.48
CCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687572	1	32	-1.0	-49.12	284.13	2.67	-46.45
CC[C@@H]1OCC[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687573	0	37	-1.0	-37.37	303.47	4.06	-33.31
CC[C@@H]1OCC[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687573	1	37	-1.0	-37.29	303.52	4.08	-33.21
COC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NC=N1	REAL250004687574	0	32	-1.0	-41.02	286.14	2.02	-39.00
COC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NC=N1	REAL250004687574	1	32	-1.0	-41.06	286.10	2.02	-39.04
CC(C)(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(F)F	REAL250004687576	0	35	-1.0	-38.76	289.31	5.23	-33.53
CC(C)(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(F)F	REAL250004687576	1	35	-1.0	-38.71	289.35	5.23	-33.48
CN1C(=O)CC[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687577	0	34	-1.0	-40.57	285.54	3.17	-37.40
CN1C(=O)CC[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687577	1	34	-1.0	-40.57	285.59	3.17	-37.40
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCCC1F	REAL250004687578	0	36	-1.0	-41.23	290.47	5.69	-35.54
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCCC1F	REAL250004687578	1	36	-1.0	-41.18	290.51	5.68	-35.50
CC1=CN=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(C)=C1	REAL250004687579	0	35	-1.0	-45.91	296.05	5.08	-40.83
CC1=CN=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(C)=C1	REAL250004687579	1	35	-1.0	-45.91	296.00	5.08	-40.83
CC1=CN=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1C	REAL250004687580	0	35	-1.0	-46.16	297.48	4.95	-41.21
CC1=CN=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1C	REAL250004687580	1	35	-1.0	-46.12	297.52	4.96	-41.16
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC2=CNN=C21	REAL250004687581	0	34	-1.0	-46.11	287.79	3.63	-42.48
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC2=CNN=C21	REAL250004687581	1	34	-1.0	-46.09	287.84	3.64	-42.45
C=CCN1C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687582	0	34	-1.0	-43.27	300.91	4.65	-38.62
C=CCN1C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687582	1	34	-1.0	-43.33	300.87	4.64	-38.69
CN1C=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687583	0	32	-1.0	-49.60	281.16	2.68	-46.92
CN1C=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687583	1	32	-1.0	-49.65	281.20	2.68	-46.97
CC1=NOC(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687584	0	35	-1.0	-41.07	303.43	5.11	-35.96
CC1=NOC(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687584	1	35	-1.0	-41.01	303.48	5.11	-35.90
CC1(C)C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1(C)C	REAL250004687585	0	42	-1.0	-38.86	329.04	6.75	-32.11
CC1(C)C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1(C)C	REAL250004687585	1	42	-1.0	-38.90	329.08	6.75	-32.15
NC1=CC=C(F)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687586	0	32	-1.0	-42.34	277.66	3.77	-38.57
NC1=CC=C(F)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687586	1	32	-1.0	-42.33	277.70	3.78	-38.55
O=C(CC1=CN=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687587	0	31	-1.0	-39.67	275.80	4.17	-35.50
O=C(CC1=CN=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687587	1	31	-1.0	-39.66	275.76	4.16	-35.50
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN=N1	REAL250004687588	0	31	-1.0	-40.79	273.31	3.25	-37.54
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN=N1	REAL250004687588	1	31	-1.0	-40.77	273.35	3.25	-37.52
CC[C@H](C)[C@H](O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687589	0	36	-1.0	-35.95	283.93	3.51	-32.44
CC[C@H](C)[C@H](O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687589	1	36	-1.0	-35.94	283.95	3.52	-32.42
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(F)C(O)=C1	REAL250004687590	0	31	-1.0	-38.71	278.72	2.70	-36.01
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(F)C(O)=C1	REAL250004687590	1	31	-1.0	-38.71	278.76	2.71	-36.00
C[C@@H](C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=NN=N1	REAL250004687594	0	31	-1.0	-42.92	273.41	3.11	-39.81
C[C@@H](C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=NN=N1	REAL250004687594	1	31	-1.0	-42.90	273.36	3.10	-39.80
CNC(=O)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687595	0	33	-1.0	-43.81	285.75	1.50	-42.31
CNC(=O)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687595	1	33	-1.0	-43.80	285.79	1.50	-42.30
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1F	REAL250004687596	0	32	-1.0	-48.21	285.56	4.33	-43.88
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1F	REAL250004687596	1	32	-1.0	-48.22	285.52	4.33	-43.89
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004687597	0	35	-1.0	-39.83	288.17	4.01	-35.82
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004687597	1	35	-1.0	-39.85	288.22	4.01	-35.84
CC1(C)CC1CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687598	0	39	-1.0	-38.04	319.24	6.65	-31.39
CC1(C)CC1CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687598	1	39	-1.0	-38.02	319.29	6.66	-31.36
COC1CCCC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687599	0	37	-1.0	-39.10	302.40	4.03	-35.07
COC1CCCC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687599	1	37	-1.0	-39.06	302.45	4.05	-35.01
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2CCCC21	REAL250004687600	0	37	-1.0	-38.68	294.35	6.16	-32.52
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2CCCC21	REAL250004687600	1	37	-1.0	-38.65	294.39	6.16	-32.49
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NNC=C1C1CC1	REAL250004687601	0	34	-1.0	-47.31	292.62	4.05	-43.26
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NNC=C1C1CC1	REAL250004687601	1	34	-1.0	-47.25	292.67	4.05	-43.20
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC2CC2CC1	REAL250004687602	0	40	-1.0	-38.03	301.09	6.64	-31.39
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC2CC2CC1	REAL250004687602	1	40	-1.0	-37.98	301.14	6.64	-31.34
O=C(CC1CCC=CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687603	0	40	-1.0	-37.86	311.07	6.83	-31.03
O=C(CC1CCC=CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687603	1	40	-1.0	-37.57	312.13	6.86	-30.71
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCCOCC1	REAL250004687604	0	35	-1.0	-40.00	284.33	3.98	-36.02
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCCOCC1	REAL250004687604	1	35	-1.0	-39.99	284.38	3.97	-36.02
CC1(C)CCC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687605	0	40	-1.0	-41.42	312.28	6.64	-34.78
CC1(C)CCC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687605	1	40	-1.0	-41.40	312.32	6.64	-34.76
O=C(C=CC1=CC=CN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687606	0	33	-1.0	-42.40	289.89	4.88	-37.52
O=C(C=CC1=CC=CN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687606	1	33	-1.0	-42.41	289.93	4.88	-37.53
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(C2CC2)O1	REAL250004687607	0	34	-1.0	-43.99	299.14	5.91	-38.08
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(C2CC2)O1	REAL250004687607	1	34	-1.0	-43.98	299.19	5.91	-38.07
CC1(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687608	0	36	-1.0	-37.70	294.57	5.84	-31.86
CC1(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687608	1	36	-1.0	-37.68	294.62	5.85	-31.83
O=CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004687609	0	29	-1.0	-40.03	268.17	3.27	-36.76
O=CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004687609	1	29	-1.0	-40.06	268.21	3.27	-36.79
NC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687610	0	28	-1.0	-42.29	255.71	-1.71	-44.00
NC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687610	1	28	-1.0	-42.31	255.67	-1.72	-44.03
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC1F	REAL250004687611	0	30	-1.0	-40.14	258.46	4.53	-35.61
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC1F	REAL250004687611	1	30	-1.0	-41.05	259.53	4.55	-36.50
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004687612	0	38	-1.0	-39.61	300.21	6.75	-32.86
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004687612	1	38	-1.0	-39.54	300.26	6.75	-32.79
CC1CC2CC2CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687613	0	40	-1.0	-37.97	307.13	6.75	-31.22
CC1CC2CC2CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687613	1	40	-1.0	-37.91	307.17	6.75	-31.16
CN1C=CC(=O)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687614	0	33	-1.0	-65.41	285.07	4.96	-60.45
CN1C=CC(=O)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687614	1	33	-1.0	-65.40	285.14	4.97	-60.43
CCC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN1	REAL250004687615	0	33	-1.0	-49.67	286.85	3.46	-46.21
CCC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN1	REAL250004687615	1	33	-1.0	-49.65	286.89	3.46	-46.19
O=C(C=CC1=CC=CC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687616	0	34	-1.0	-40.82	296.02	6.67	-34.15
O=C(C=CC1=CC=CC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687616	1	34	-1.0	-40.66	295.05	6.64	-34.02
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004687618	0	40	-1.0	-38.83	306.67	6.78	-32.05
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004687618	1	40	-1.0	-38.84	306.72	6.78	-32.06
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(CO)C=N1	REAL250004687619	0	33	-1.0	-47.31	290.61	1.04	-46.27
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(CO)C=N1	REAL250004687619	1	33	-1.0	-47.37	290.57	1.04	-46.33
CC1=NOC=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687620	0	32	-1.0	-40.55	281.92	4.13	-36.42
CC1=NOC=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687620	1	32	-1.0	-40.55	281.96	4.13	-36.42
CCN1C(=O)NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687621	0	34	-1.0	-38.80	293.16	3.10	-35.70
CCN1C(=O)NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687621	1	34	-1.0	-38.60	292.19	3.09	-35.51
CNC1=NC=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687622	0	34	-1.0	-40.34	287.33	4.01	-36.33
CNC1=NC=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687622	1	34	-1.0	-40.38	287.28	4.00	-36.38
COC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687623	0	34	-1.0	-40.00	285.80	3.42	-36.58
COC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687623	1	34	-1.0	-38.94	284.64	3.41	-35.53
O=C(CC1CCC2CC2C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687624	0	40	-1.0	-37.91	312.71	7.00	-30.91
O=C(CC1CCC2CC2C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687624	1	40	-1.0	-37.92	312.75	7.00	-30.92
CC1=NSC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687625	0	29	-1.0	-39.81	270.43	3.70	-36.11
CC1=NSC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687625	1	29	-1.0	-39.75	270.47	3.70	-36.05
C=C(CCC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687626	0	33	-1.0	-40.11	277.04	5.28	-34.83
C=C(CCC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687626	1	33	-1.0	-40.11	277.07	5.28	-34.83
C#CC1(O)CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687627	0	33	-1.0	-40.45	290.59	2.16	-38.29
C#CC1(O)CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687627	1	33	-1.0	-40.46	290.63	2.16	-38.30
C=CCC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N(C)C	REAL250004687628	1	38	-1.0	-37.38	303.87	3.05	-34.33
C=CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N(C)C	REAL250004687628	1	38	-1.0	-36.89	303.05	3.04	-33.85
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@H]1CF	REAL250004687629	0	30	-1.0	-39.33	264.62	4.75	-34.58
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@H]1CF	REAL250004687629	1	30	-1.0	-39.28	264.66	4.76	-34.52
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@H]1C1CCCO1	REAL250004687630	0	38	-1.0	-40.99	314.95	4.85	-36.14
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@H]1C1CCCO1	REAL250004687630	1	38	-1.0	-40.97	314.99	4.85	-36.12
CC1=CSC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687631	0	33	-1.0	-38.73	296.97	5.92	-32.81
CC1=CSC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687631	1	33	-1.0	-38.70	297.02	5.92	-32.78
O=C(C#CC1CCCOC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687632	0	36	-1.0	-40.78	308.05	4.72	-36.06
O=C(C#CC1CCCOC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687632	1	36	-1.0	-40.81	307.08	4.70	-36.11
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC=CCO1	REAL250004687634	0	32	-1.0	-39.95	272.19	4.31	-35.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC=CCO1	REAL250004687634	1	32	-1.0	-39.94	272.23	4.31	-35.63
O=C(CC1CC(F)C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687635	0	33	-1.0	-39.20	280.62	5.32	-33.88
O=C(CC1CC(F)C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687635	1	33	-1.0	-40.05	279.66	5.30	-34.75
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)NC(C=O)=C1	REAL250004687636	0	33	-1.0	-38.45	290.78	3.56	-34.89
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)NC(C=O)=C1	REAL250004687636	1	33	-1.0	-38.43	290.82	3.56	-34.87
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCS1(=O)=O	REAL250004687637	0	30	-1.0	-49.71	270.85	0.41	-49.30
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCS1(=O)=O	REAL250004687637	1	30	-1.0	-49.71	270.89	0.41	-49.30
O=C(CC(O)C1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687638	0	34	-1.0	-39.64	284.49	3.19	-36.45
O=C(CC(O)C1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687638	1	34	-1.0	-39.61	284.53	3.19	-36.42
O=C(C=CC1=NC=CS1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687639	0	30	-1.0	-42.49	283.65	4.02	-38.47
O=C(C=CC1=NC=CS1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687639	1	30	-1.0	-42.40	283.69	4.03	-38.37
C=C(C)CCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687640	0	36	-1.0	-38.40	303.59	5.96	-32.44
C=C(C)CCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687640	1	36	-1.0	-38.41	303.63	5.96	-32.45
N#C[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687641	0	28	-1.0	-38.27	256.61	4.34	-33.93
N#C[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687641	1	28	-1.0	-38.30	256.66	4.35	-33.95
O=C(CCC[N+](=O)[O-])NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687642	0	31	-1.0	-41.08	276.73	4.35	-36.73
O=C(CCC[N+](=O)[O-])NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687642	1	31	-1.0	-41.09	276.78	4.36	-36.73
CC1(C)C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687643	0	34	-1.0	-40.55	287.92	5.66	-34.89
CC1(C)C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687643	1	34	-1.0	-40.52	287.96	5.66	-34.86
O=C(C#CC1CCCCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687644	0	38	-1.0	-41.23	317.12	7.11	-34.12
O=C(C#CC1CCCCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687644	1	38	-1.0	-41.42	317.16	7.11	-34.31
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NNC=C1Cl	REAL250004687645	0	27	-1.0	-45.49	259.41	2.44	-43.05
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NNC=C1Cl	REAL250004687645	1	27	-1.0	-45.55	258.44	2.43	-43.12
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(O)C1(O)CCC1	REAL250004687646	0	35	-1.0	-38.76	284.96	0.58	-38.18
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(O)C1(O)CCC1	REAL250004687646	1	35	-1.0	-38.97	285.33	0.63	-38.34
CC(O)C(F)(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687648	0	30	-1.0	-40.21	266.24	2.11	-38.10
CC(O)C(F)(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687648	1	30	-1.0	-40.11	266.29	2.12	-37.99
CC(CN1C=CN=C1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687649	0	36	-1.0	-39.48	302.61	6.21	-33.27
CC(CN1C=CN=C1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687649	1	36	-1.0	-39.51	302.65	6.21	-33.30
N#C[C@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687650	0	28	-1.0	-44.37	252.60	4.23	-40.14
N#C[C@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687650	1	28	-1.0	-44.37	252.64	4.23	-40.14
C=C(C)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687651	0	33	-1.0	-37.86	282.06	5.17	-32.69
C=C(C)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687651	1	33	-1.0	-37.82	282.10	5.17	-32.65
CCC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)C	REAL250004687652	0	38	-1.0	-39.02	297.90	5.93	-33.09
CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)C	REAL250004687652	1	38	-1.0	-39.08	297.98	5.94	-33.14
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=COC2=C1COC2	REAL250004687653	0	32	-1.0	-39.72	280.00	2.88	-36.84
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COC2=C1COC2	REAL250004687653	1	32	-1.0	-39.67	280.04	2.88	-36.79
N#CC1=CN(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004687654	0	31	-1.0	-41.89	286.63	4.02	-37.87
N#CC1=CN(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004687654	1	31	-1.0	-41.91	286.59	4.02	-37.89
O=C(CCC1=CON=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687655	0	32	-1.0	-40.58	281.55	4.34	-36.24
O=C(CCC1=CON=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687655	1	32	-1.0	-40.60	281.50	4.34	-36.26
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1C	REAL250004687656	0	33	-1.0	-48.33	285.46	3.72	-44.61
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1C	REAL250004687656	1	33	-1.0	-48.27	285.50	3.72	-44.55
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C2CCOCC21	REAL250004687657	0	35	-1.0	-41.14	289.97	4.07	-37.07
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2CCOCC21	REAL250004687657	1	35	-1.0	-41.13	290.01	4.09	-37.04
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)(F)CC1CC1	REAL250004687658	0	33	-1.0	-39.90	289.77	5.63	-34.27
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)(F)CC1CC1	REAL250004687658	1	33	-1.0	-39.84	289.81	5.63	-34.21
O=C(C#CC1CCCO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687659	0	33	-1.0	-42.21	289.24	4.09	-38.12
O=C(C#CC1CCCO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687659	1	33	-1.0	-42.90	289.28	4.08	-38.82
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C(C)O1	REAL250004687660	0	36	-1.0	-41.37	306.57	5.86	-35.51
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C(C)O1	REAL250004687660	1	36	-1.0	-41.55	305.60	5.85	-35.70
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC=C(Cl)N1	REAL250004687661	0	28	-1.0	-37.49	265.68	3.68	-33.81
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC=C(Cl)N1	REAL250004687661	1	28	-1.0	-37.43	265.72	3.68	-33.75
CC1=C(C)NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687662	0	34	-1.0	-40.27	290.06	4.45	-35.82
CC1=C(C)NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687662	1	34	-1.0	-40.23	289.07	4.42	-35.81
CCC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)O1	REAL250004687663	0	36	-1.0	-41.43	306.57	5.86	-35.57
CCC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)O1	REAL250004687663	1	36	-1.0	-41.42	306.61	5.86	-35.56
CC1OCCC1(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687664	0	34	-1.0	-39.11	280.83	3.23	-35.88
CC1OCCC1(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687664	1	34	-1.0	-39.08	280.88	3.23	-35.85
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)=C1CC1	REAL250004687665	0	31	-1.0	-40.88	268.82	5.42	-35.46
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)=C1CC1	REAL250004687665	1	31	-1.0	-40.92	268.86	5.43	-35.49
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)OC=N1	REAL250004687666	0	32	-1.0	-41.83	278.96	1.52	-40.31
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)OC=N1	REAL250004687666	1	32	-1.0	-41.83	279.01	1.53	-40.30
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCCS1	REAL250004687667	0	29	-1.0	-45.57	263.21	4.71	-40.86
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCCS1	REAL250004687667	1	29	-1.0	-45.54	263.25	4.71	-40.83
CC(=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)C	REAL250004687668	0	36	-1.0	-39.67	294.04	5.73	-33.94
CC(=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)C	REAL250004687668	1	36	-1.0	-39.72	294.10	5.74	-33.98
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=CS1	REAL250004687669	0	29	-1.0	-45.69	265.84	3.27	-42.42
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=CS1	REAL250004687669	1	29	-1.0	-45.68	265.80	3.27	-42.41
CSC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)C	REAL250004687670	0	36	-1.0	-36.97	304.16	5.59	-31.38
CSC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)C	REAL250004687670	1	36	-1.0	-36.97	304.20	5.59	-31.38
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC(F)C1	REAL250004687671	0	30	-1.0	-38.57	258.46	4.53	-34.04
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC(F)C1	REAL250004687671	1	30	-1.0	-38.58	258.50	4.53	-34.05
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC(C)=N1	REAL250004687672	0	35	-1.0	-39.43	299.92	4.94	-34.49
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC(C)=N1	REAL250004687672	1	35	-1.0	-39.36	299.96	4.94	-34.42
N#CC1=CNN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687673	0	28	-1.0	-48.37	264.62	2.40	-45.97
N#CC1=CNN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687673	1	28	-1.0	-48.39	264.67	2.41	-45.98
O=C(C=CC1=COC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687674	0	30	-1.0	-46.66	273.93	1.49	-45.17
O=C(C=CC1=COC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687674	1	30	-1.0	-46.66	273.98	1.50	-45.16
O=C(CCC1=NNC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687675	0	33	-1.0	-43.73	287.38	3.33	-40.40
O=C(CCC1=NNC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687675	1	33	-1.0	-43.68	287.42	3.34	-40.34
CCC1=CNC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687676	0	34	-1.0	-43.09	289.24	4.78	-38.31
CCC1=CNC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687676	1	34	-1.0	-43.04	289.29	4.80	-38.24
O=C(CC1(O)CCOC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687677	0	35	-1.0	-38.78	286.67	1.11	-37.67
O=C(CC1(O)CCOC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687677	1	35	-1.0	-38.77	286.71	1.12	-37.65
CN(C)C(=O)C=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687678	0	34	-1.0	-44.14	294.54	3.26	-40.88
CN(C)C(=O)C=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687678	1	34	-1.0	-44.11	294.59	3.26	-40.85
O=C(C=CC(=O)NC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687679	0	35	-1.0	-43.65	309.58	3.01	-40.64
O=C(C=CC(=O)NC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687679	1	35	-1.0	-43.61	309.62	3.02	-40.59
O=C(CC1=CNN=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687680	0	30	-1.0	-41.63	264.98	2.62	-39.01
O=C(CC1=CNN=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687680	1	30	-1.0	-41.59	265.02	2.62	-38.97
CC1=CN(C(C)C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004687681	0	36	-1.0	-42.20	306.03	4.71	-37.49
CC1=CN(C(C)C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004687681	1	36	-1.0	-42.17	305.97	4.71	-37.46
O=C(COC1=NOC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687682	0	30	-1.0	-44.18	272.99	2.07	-42.11
O=C(COC1=NOC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687682	1	30	-1.0	-44.22	272.94	2.07	-42.15
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC2CC1CO2	REAL250004687683	0	38	-1.0	-38.46	294.92	4.18	-34.28
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004687683	1	38	-1.0	-38.53	294.88	4.16	-34.37
O=C(CC1(CO)CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687684	0	37	-1.0	-40.25	299.17	2.38	-37.87
O=C(CC1(CO)CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687684	1	37	-1.0	-40.22	299.22	2.38	-37.84
CCC(CCOC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687685	0	39	-1.0	-38.96	313.11	4.20	-34.76
CCC(CCOC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687685	1	39	-1.0	-38.92	313.15	4.21	-34.71
CC1=NC(N)=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687686	0	33	-1.0	-39.53	282.92	3.52	-36.01
CC1=NC(N)=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687686	1	33	-1.0	-39.47	282.97	3.53	-35.94
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NC=CN1	REAL250004687687	0	27	-1.0	-46.59	244.58	2.21	-44.38
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NC=CN1	REAL250004687687	1	27	-1.0	-46.62	244.63	2.21	-44.41
C=C(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)C	REAL250004687688	0	33	-1.0	-39.67	263.31	5.50	-34.17
C=C(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)C	REAL250004687688	1	33	-1.0	-39.68	263.35	5.50	-34.18
CN1N=CC=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687689	0	33	-1.0	-40.67	285.37	3.65	-37.02
CN1N=CC=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687689	1	33	-1.0	-40.64	285.41	3.64	-37.00
CC1(C#CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCCO1	REAL250004687690	0	36	-1.0	-41.36	309.86	4.61	-36.75
CC1(C#CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCCO1	REAL250004687690	1	36	-1.0	-41.04	308.89	4.59	-36.45
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CSC(=O)N1	REAL250004687691	0	29	-1.0	-38.85	267.84	0.93	-37.92
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CSC(=O)N1	REAL250004687691	1	29	-1.0	-38.86	267.88	0.94	-37.92
NC(=O)C1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1	REAL250004687692	0	31	-1.0	-46.62	281.85	-1.39	-48.01
NC(=O)C1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1	REAL250004687692	1	31	-1.0	-46.61	281.90	-1.40	-48.01
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CC2(C1)CCOC2	REAL250004687693	0	36	-1.0	-39.58	301.03	4.25	-35.33
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CC2(C1)CCOC2	REAL250004687693	1	36	-1.0	-40.08	302.09	4.27	-35.81
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCO1	REAL250004687694	0	32	-1.0	-40.31	269.70	3.83	-36.48
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCO1	REAL250004687694	1	32	-1.0	-40.32	269.74	3.84	-36.48
CCCN1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687695	0	36	-1.0	-48.69	308.96	4.84	-43.85
CCCN1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687695	1	36	-1.0	-48.25	309.92	4.87	-43.38
C[C@H](CC(F)(F)F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687696	0	32	-1.0	-36.99	279.59	4.82	-32.17
C[C@H](CC(F)(F)F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687696	1	32	-1.0	-36.57	278.64	4.80	-31.77
CCN1C=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687697	0	34	-1.0	-37.65	271.15	6.25	-31.40
CCN1C=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687697	1	34	-1.0	-37.70	271.17	6.25	-31.45
CC(=CN1C=CN=N1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687698	0	33	-1.0	-45.37	285.59	4.04	-41.33
CC(=CN1C=CN=N1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687698	1	33	-1.0	-45.37	285.64	4.04	-41.33
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)=CC1CC1	REAL250004687699	0	31	-1.0	-41.00	275.18	5.38	-35.62
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)=CC1CC1	REAL250004687699	1	31	-1.0	-40.96	275.22	5.40	-35.56
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N(C)C=N1	REAL250004687700	0	33	-1.0	-40.22	276.11	5.46	-34.76
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N(C)C=N1	REAL250004687700	1	33	-1.0	-40.18	276.13	5.45	-34.73
COC1=NNC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687701	0	31	-1.0	-37.30	276.88	-0.26	-37.56
COC1=NNC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687701	1	31	-1.0	-37.31	276.93	-0.25	-37.56
CC1CC(=O)NC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687702	0	34	-1.0	-40.22	289.05	1.69	-38.53
CC1CC(=O)NC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687702	1	34	-1.0	-40.19	289.09	1.69	-38.50
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(C1)CCOC2	REAL250004687703	0	38	-1.0	-39.97	308.64	4.30	-35.67
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(C1)CCOC2	REAL250004687703	1	38	-1.0	-39.97	308.69	4.31	-35.66
CCC1(CC)CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687704	0	42	-1.0	-37.86	326.71	6.77	-31.09
CCC1(CC)CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687704	1	42	-1.0	-37.82	326.76	6.77	-31.05
O=C(CN1N=CN=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687705	0	28	-1.0	-40.70	255.47	2.32	-38.38
O=C(CN1N=CN=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687705	1	28	-1.0	-40.75	255.42	2.32	-38.43
CC1(C)[C@@H]2C[C@@H](C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)C[C@@H]21	REAL250004687706	0	40	-1.0	-39.30	313.40	6.75	-32.55
CC1(C)[C@@H]2C[C@@H](C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)C[C@@H]21	REAL250004687706	1	40	-1.0	-39.25	313.45	6.75	-32.50
CC(C)=CCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687707	0	36	-1.0	-38.18	298.98	5.91	-32.27
CC(C)=CCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687707	1	36	-1.0	-38.19	299.04	5.92	-32.27
COC1=CC=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687708	0	33	-1.0	-45.12	283.19	4.10	-41.02
COC1=CC=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687708	1	33	-1.0	-45.12	283.14	4.10	-41.02
CC(=O)OCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687709	0	35	-1.0	-42.18	304.64	4.92	-37.26
CC(=O)OCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687709	1	35	-1.0	-42.18	304.69	4.92	-37.26
CC1=CNC(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687710	0	36	-1.0	-44.07	307.82	4.21	-39.86
CC1=CNC(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687710	1	36	-1.0	-44.08	307.86	4.21	-39.87
CCCC(CC)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687711	0	41	-1.0	-38.24	322.00	6.55	-31.69
CCCC(CC)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687711	1	41	-1.0	-38.29	322.05	6.55	-31.74
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C(F)(F)C12CC2	REAL250004687712	0	31	-1.0	-42.21	282.08	5.56	-36.65
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C(F)(F)C12CC2	REAL250004687712	1	31	-1.0	-42.16	282.13	5.58	-36.58
COCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)OC=C1	REAL250004687713	0	34	-1.0	-42.37	297.96	3.31	-39.06
COCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)OC=C1	REAL250004687713	1	34	-1.0	-42.40	298.00	3.31	-39.09
COC1=CN=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687714	0	33	-1.0	-41.23	286.10	2.97	-38.26
COC1=CN=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687714	1	33	-1.0	-41.26	286.05	2.97	-38.29
O=C(C=CC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687715	0	31	-1.0	-39.55	270.65	5.34	-34.21
O=C(C=CC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687715	1	31	-1.0	-39.51	270.69	5.35	-34.16
O=C(C[C@H]1COC(=O)N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687716	0	32	-1.0	-41.99	277.81	0.51	-41.48
O=C(C[C@H]1COC(=O)N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687716	1	32	-1.0	-42.03	277.86	0.53	-41.50
CN1C=CN=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687717	0	30	-1.0	-47.73	262.91	3.94	-43.79
CN1C=CN=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687717	1	30	-1.0	-47.73	262.86	3.94	-43.79
CC(C)NC(=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687718	0	33	-1.0	-43.46	284.48	1.63	-41.83
CC(C)NC(=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687718	1	33	-1.0	-43.45	284.52	1.63	-41.82
CN1N=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1F	REAL250004687719	0	30	-1.0	-41.99	273.66	3.21	-38.78
CN1N=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1F	REAL250004687719	1	30	-1.0	-42.04	273.62	3.21	-38.83
CC1(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1(F)F	REAL250004687720	0	33	-1.0	-41.30	283.17	5.25	-36.05
CC1(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1(F)F	REAL250004687720	1	33	-1.0	-41.33	283.21	5.25	-36.08
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)CC1CC1	REAL250004687721	0	33	-1.0	-38.64	284.81	5.51	-33.13
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)CC1CC1	REAL250004687721	1	33	-1.0	-38.60	284.86	5.51	-33.09
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)S(N)(=O)=O	REAL250004687722	0	31	-1.0	-47.52	278.99	-1.74	-49.26
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)S(N)(=O)=O	REAL250004687722	1	31	-1.0	-47.48	279.04	-1.74	-49.22
CC1=CNC(C=CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687723	0	34	-1.0	-46.46	300.34	4.21	-42.25
CC1=CNC(C=CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687723	1	34	-1.0	-46.42	300.38	4.21	-42.21
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C=CCC1	REAL250004687724	0	31	-1.0	-39.22	261.73	4.95	-34.27
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C=CCC1	REAL250004687724	1	31	-1.0	-39.17	261.78	4.95	-34.22
CCC(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CC1	REAL250004687725	0	39	-1.0	-37.42	309.03	6.52	-30.90
CCC(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CC1	REAL250004687725	1	39	-1.0	-37.42	309.09	6.52	-30.90
CC(=CC1CC1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687726	0	34	-1.0	-40.02	285.28	6.00	-34.02
CC(=CC1CC1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687726	1	34	-1.0	-40.02	285.32	6.00	-34.02
CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=CC=N1	REAL250004687727	0	36	-1.0	-39.33	297.07	5.00	-34.33
CCC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=CC=N1	REAL250004687727	1	36	-1.0	-39.31	297.07	5.00	-34.31
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(CC(=O)N2)C1	REAL250004687728	0	35	-1.0	-43.41	295.71	1.35	-42.06
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(CC(=O)N2)C1	REAL250004687728	1	35	-1.0	-43.38	295.75	1.35	-42.03
O=C(CCOC1CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687729	0	34	-1.0	-38.60	292.00	3.99	-34.61
O=C(CCOC1CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687729	1	34	-1.0	-38.57	292.05	4.00	-34.57
COCN1N=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687730	0	34	-1.0	-41.07	294.69	1.77	-39.30
COCN1N=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687730	1	34	-1.0	-41.10	294.66	1.77	-39.33
CC1(C)OC[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687731	0	35	-1.0	-38.31	294.55	3.39	-34.92
CC1(C)OC[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687731	1	35	-1.0	-38.42	295.61	3.44	-34.98
O=C(C=CC1=CC=NC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687732	0	32	-1.0	-43.24	288.38	4.97	-38.27
O=C(C=CC1=CC=NC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687732	1	32	-1.0	-43.21	288.42	4.97	-38.24
CC(C)C1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CO1	REAL250004687733	0	35	-1.0	-45.24	303.81	2.15	-43.09
CC(C)C1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CO1	REAL250004687733	1	35	-1.0	-45.28	303.85	2.15	-43.13
N#C[C@@]1(O)C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687734	0	32	-1.0	-40.86	284.14	1.34	-39.52
N#C[C@@]1(O)C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687734	1	32	-1.0	-40.87	284.18	1.35	-39.52
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(C1)CCCO2	REAL250004687735	0	38	-1.0	-40.94	307.70	4.47	-36.47
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(C1)CCCO2	REAL250004687735	1	38	-1.0	-40.94	307.75	4.47	-36.47
CCCC(O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687736	0	33	-1.0	-37.99	278.22	2.51	-35.48
CCCC(O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687736	1	33	-1.0	-37.13	279.23	2.54	-34.59
NC(=O)C1=NOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687737	0	30	-1.0	-39.65	279.04	-0.43	-40.08
NC(=O)C1=NOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687737	1	30	-1.0	-39.69	279.01	-0.43	-40.12
CCSC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687738	0	33	-1.0	-39.52	288.17	5.02	-34.50
CCSC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687738	1	33	-1.0	-39.50	288.22	5.02	-34.48
O=C(CC1COCCO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687739	0	35	-1.0	-41.73	291.12	3.03	-38.70
O=C(CC1COCCO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687739	1	35	-1.0	-41.68	291.17	3.04	-38.64
CCC1(C)CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687740	0	39	-1.0	-38.87	310.34	6.18	-32.69
CCC1(C)CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687740	1	39	-1.0	-38.84	310.37	6.19	-32.65
CC(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(F)F	REAL250004687741	0	32	-1.0	-37.57	275.77	4.77	-32.80
CC(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(F)F	REAL250004687741	1	32	-1.0	-37.56	275.82	4.77	-32.79
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C(C)C=N1	REAL250004687742	0	35	-1.0	-39.19	293.35	4.97	-34.22
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C(C)C=N1	REAL250004687742	1	35	-1.0	-39.25	293.56	4.96	-34.29
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NC(C)=N1	REAL250004687743	0	34	-1.0	-43.44	297.28	4.12	-39.32
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NC(C)=N1	REAL250004687743	1	34	-1.0	-43.42	297.32	4.12	-39.30
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=NS1	REAL250004687744	0	29	-1.0	-39.39	264.76	3.92	-35.47
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=NS1	REAL250004687744	1	29	-1.0	-39.35	264.81	3.92	-35.43
O=C(C=CC1=CN=CC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687745	0	32	-1.0	-43.24	288.25	3.32	-39.92
O=C(C=CC1=CN=CC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687745	1	32	-1.0	-43.21	288.29	3.32	-39.89
COC(=O)C(OC)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687746	0	33	-1.0	-40.06	291.95	3.76	-36.30
COC(=O)C(OC)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687746	1	33	-1.0	-40.08	292.00	3.76	-36.32
N#CCN1C=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687747	0	31	-1.0	-59.65	287.87	3.85	-55.80
N#CCN1C=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687747	1	31	-1.0	-59.66	287.83	3.85	-55.81
O=C(CC1C[C@@H]2COC[C@H]12)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687748	0	38	-1.0	-40.10	306.76	4.50	-35.60
O=C(CC1C[C@@H]2COC[C@H]12)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687748	1	38	-1.0	-40.07	306.80	4.50	-35.57
CCN1C=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687749	0	32	-1.0	-50.35	282.44	4.74	-45.61
CCN1C=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687749	1	32	-1.0	-50.37	282.40	4.73	-45.64
N#CCN1N=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687750	0	31	-1.0	-40.25	283.21	3.80	-36.45
N#CCN1N=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687750	1	31	-1.0	-40.25	283.16	3.80	-36.45
CC(C)CC(F)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687751	0	35	-1.0	-36.62	292.62	5.26	-31.36
CC(C)CC(F)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687751	1	35	-1.0	-36.60	292.66	5.27	-31.33
C=C(Cl)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687752	0	30	-1.0	-38.82	277.47	5.04	-33.78
C=C(Cl)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687752	1	30	-1.0	-38.76	277.52	5.04	-33.72
CC(CC1CCC1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687753	0	39	-1.0	-38.22	311.00	6.51	-31.71
CC(CC1CCC1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687753	1	39	-1.0	-37.89	312.02	6.54	-31.35
O=C(CCCC1CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687754	0	39	-1.0	-38.09	317.34	6.80	-31.29
O=C(CCCC1CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687754	1	39	-1.0	-38.07	317.38	6.81	-31.26
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1N	REAL250004687755	0	35	-1.0	-41.46	288.08	4.44	-37.02
CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1N	REAL250004687755	1	35	-1.0	-41.43	288.12	4.44	-36.99
NC1=C(F)C=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687756	0	32	-1.0	-38.19	275.77	3.77	-34.42
NC1=C(F)C=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687756	1	32	-1.0	-38.15	275.81	3.77	-34.38
O=C(CC1=CC=C(O)C=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687757	0	33	-1.0	-42.14	289.58	1.66	-40.48
O=C(CC1=CC=C(O)C=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687757	1	33	-1.0	-42.14	289.62	1.66	-40.48
C=CN1N=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687758	0	31	-1.0	-40.51	271.98	4.43	-36.08
C=CN1N=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687758	1	31	-1.0	-40.57	272.15	4.44	-36.13
O=C(NC1=NC=CN1)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687759	0	31	-1.0	-41.33	277.64	3.14	-38.19
O=C(NC1=NC=CN1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687759	1	31	-1.0	-41.34	277.68	3.14	-38.20
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)=CC1=CNC=N1	REAL250004687760	0	31	-1.0	-52.35	282.06	4.71	-47.64
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)=CC1=CNC=N1	REAL250004687760	1	31	-1.0	-52.30	282.10	4.71	-47.59
CC1=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NN1C	REAL250004687761	0	32	-1.0	-50.92	281.48	3.70	-47.22
CC1=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NN1C	REAL250004687761	1	32	-1.0	-50.86	281.53	3.70	-47.16
CCC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687762	0	34	-1.0	-39.59	292.00	4.58	-35.01
CCC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004687762	1	34	-1.0	-39.59	292.05	4.58	-35.01
CN1NC(=O)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687763	0	31	-1.0	-43.70	272.43	1.29	-42.41
CN1NC(=O)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687763	1	31	-1.0	-43.67	272.47	1.29	-42.38
CCC1(C)C=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687764	0	37	-1.0	-40.23	304.82	6.18	-34.05
CCC1(C)C=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687764	1	37	-1.0	-40.22	304.86	6.19	-34.03
O=C(C[C@@H]1CCC[C@H]1O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687765	0	37	-1.0	-39.77	300.23	2.44	-37.33
O=C(C[C@@H]1CCC[C@H]1O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687765	1	37	-1.0	-39.77	300.27	2.44	-37.33
O=C(C[C@@H]1COC[C@H]1O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687766	0	35	-1.0	-40.87	291.35	-0.12	-40.99
O=C(C[C@@H]1COC[C@H]1O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687766	1	35	-1.0	-40.81	291.40	-0.12	-40.93
C#CC[C@]1(O)C[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687767	0	36	-1.0	-43.73	305.49	4.16	-39.57
C#CC[C@]1(O)C[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687767	1	36	-1.0	-43.77	305.54	4.16	-39.61
O=C(CC1CCC(=O)C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687768	0	35	-1.0	-40.99	291.70	4.88	-36.11
O=C(CC1CCC(=O)C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687768	1	35	-1.0	-40.98	291.74	4.87	-36.11
CCC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=CN=C1	REAL250004687769	0	36	-1.0	-37.60	306.12	6.21	-31.39
CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=CN=C1	REAL250004687769	1	36	-1.0	-37.67	306.10	6.22	-31.45
CCC(F)(F)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687770	0	32	-1.0	-41.17	277.94	4.84	-36.33
CCC(F)(F)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687770	1	32	-1.0	-41.13	277.98	4.85	-36.28
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC2(C1)N=N2	REAL250004687771	0	33	-1.0	-36.92	282.03	-0.24	-37.16
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC2(C1)N=N2	REAL250004687771	1	33	-1.0	-36.94	282.08	-0.24	-37.18
C=CCC(C)(C)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687772	0	39	-1.0	-37.48	308.49	6.16	-31.32
C=CCC(C)(C)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687772	1	39	-1.0	-37.41	308.53	6.16	-31.25
CCC(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)OC	REAL250004687773	0	36	-1.0	-38.36	294.01	4.34	-34.02
CCC(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)OC	REAL250004687773	1	36	-1.0	-38.36	294.06	4.34	-34.02
CCC(CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC1	REAL250004687774	0	42	-1.0	-37.85	326.00	7.03	-30.82
CCC(CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC1	REAL250004687774	1	42	-1.0	-37.89	326.05	7.04	-30.85
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2CCC(C2)C1	REAL250004687775	0	40	-1.0	-37.16	283.28	6.41	-30.75
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2CCC(C2)C1	REAL250004687775	1	40	-1.0	-37.18	283.32	6.42	-30.76
CC1(C)C(=O)CC1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687776	0	35	-1.0	-37.39	291.62	4.61	-32.78
CC1(C)C(=O)CC1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687776	1	35	-1.0	-37.34	291.64	4.61	-32.73
CC(C)[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687777	0	36	-1.0	-39.40	298.48	5.94	-33.46
CC(C)[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687777	1	36	-1.0	-39.35	298.53	5.94	-33.41
CCCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)OC=N1	REAL250004687778	0	35	-1.0	-41.78	300.47	2.30	-39.48
CCCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)OC=N1	REAL250004687778	1	35	-1.0	-41.73	300.51	2.30	-39.43
CC1=CC=C(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687779	0	35	-1.0	-46.54	295.28	5.04	-41.50
CC1=CC=C(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687779	1	35	-1.0	-46.51	295.34	5.04	-41.47
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CNC(Cl)=N1	REAL250004687780	0	27	-1.0	-46.95	261.55	2.76	-44.19
O=CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687781	0	33	-1.0	-42.77	294.59	3.45	-39.32
O=CC1=CC=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004687781	1	33	-1.0	-42.73	294.63	3.46	-39.27
CCCC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687782	0	37	-1.0	-39.39	313.50	5.36	-34.03
CCCC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004687782	1	37	-1.0	-39.34	313.55	5.36	-33.98
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1CC=CCC1	REAL250004687783	0	34	-1.0	-38.10	279.00	5.59	-32.51
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CC=CCC1	REAL250004687783	1	34	-1.0	-38.10	279.05	5.59	-32.51
O=C(CC1CC(=O)C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687784	0	32	-1.0	-40.37	276.75	4.32	-36.05
O=C(CC1CC(=O)C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687784	1	32	-1.0	-40.36	276.80	4.33	-36.03
CN(C)C(=O)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687785	0	30	-1.0	-44.52	258.98	1.99	-42.53
CN(C)C(=O)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687785	1	30	-1.0	-44.48	259.03	1.99	-42.49
COC(=O)C(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687786	0	32	-1.0	-41.23	276.24	4.64	-36.59
COC(=O)C(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687786	1	32	-1.0	-41.25	276.28	4.64	-36.61
CCC1=CSC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687787	0	33	-1.0	-40.40	290.23	5.82	-34.58
CCC1=CSC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687787	1	33	-1.0	-40.35	290.27	5.83	-34.52
CC(C)C1CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687788	0	39	-1.0	-38.23	313.74	6.39	-31.84
CC(C)C1CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687788	1	39	-1.0	-38.19	313.79	6.40	-31.79
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NNC1=O	REAL250004687789	0	32	-1.0	-40.49	283.42	1.66	-38.83
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NNC1=O	REAL250004687789	1	32	-1.0	-40.48	283.47	1.66	-38.82
CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=N1	REAL250004687790	0	31	-1.0	-47.78	276.00	3.57	-44.21
CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=N1	REAL250004687790	1	31	-1.0	-47.83	275.03	3.56	-44.27
CN1C=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1=O	REAL250004687791	0	32	-1.0	-57.24	278.56	4.28	-52.96
CN1C=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1=O	REAL250004687791	1	32	-1.0	-57.31	278.47	4.28	-53.03
O=C(C=CC1=CC=CC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687792	0	34	-1.0	-40.82	296.02	6.67	-34.15
O=C(C=CC1=CC=CC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687792	1	34	-1.0	-40.66	295.05	6.64	-34.02
CC1(CCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687793	0	32	-1.0	-39.44	278.79	-0.21	-39.65
CC1(CCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687793	1	32	-1.0	-39.40	278.83	-0.21	-39.61
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CN=CC(F)=N1	REAL250004687794	0	28	-1.0	-42.70	259.97	1.86	-40.84
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CN=CC(F)=N1	REAL250004687794	1	28	-1.0	-42.76	259.92	1.86	-40.90
CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687795	0	32	-1.0	-45.92	279.21	4.39	-41.53
CC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687795	1	32	-1.0	-45.90	279.25	4.41	-41.49
CC1(F)CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687796	0	33	-1.0	-37.97	279.10	5.10	-32.87
CC1(F)CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687796	1	33	-1.0	-37.95	279.15	5.11	-32.84
CCSCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687797	0	30	-1.0	-38.98	270.67	4.50	-34.48
CCSCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687797	1	30	-1.0	-38.95	270.71	4.50	-34.45
C=CCC(CC(C)C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687798	0	42	-1.0	-39.13	331.45	7.18	-31.95
C=CCC(CC(C)C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687798	1	42	-1.0	-39.10	331.50	7.18	-31.92
CC1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004687799	0	34	-1.0	-40.60	283.41	4.37	-36.23
CC1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004687799	1	34	-1.0	-40.58	283.45	4.37	-36.21
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(CC2F)C1	REAL250004687800	0	34	-1.0	-40.62	290.95	5.91	-34.71
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(CC2F)C1	REAL250004687800	1	34	-1.0	-40.59	290.99	5.92	-34.67
O=C(C[C@@H]1CC=CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687801	0	37	-1.0	-38.01	297.95	6.34	-31.67
O=C(C[C@@H]1CC=CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687801	1	37	-1.0	-38.03	298.00	6.36	-31.67
CCC1=CNC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687802	0	34	-1.0	-39.72	290.99	4.70	-35.02
CCC1=CNC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687802	1	34	-1.0	-39.56	291.99	4.71	-34.85
O=C(C=CC1CCCO1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687803	0	35	-1.0	-41.09	295.23	4.00	-37.09
O=C(C=CC1CCCO1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687803	1	35	-1.0	-40.26	296.29	4.04	-36.22
CC1=CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687804	0	37	-1.0	-38.73	298.77	6.21	-32.52
CC1=CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687804	1	37	-1.0	-38.75	298.82	6.21	-32.54
CC[C@H](CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C(C)C	REAL250004687805	0	41	-1.0	-37.75	313.09	6.15	-31.60
CC[C@H](CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(C)C	REAL250004687805	1	41	-1.0	-37.71	313.14	6.15	-31.56
CC1=C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)SC=C1	REAL250004687806	0	33	-1.0	-38.78	294.50	5.83	-32.95
CC1=C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)SC=C1	REAL250004687806	1	33	-1.0	-38.75	294.54	5.83	-32.92
O=C(CC12CC(C1)C2)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687807	0	34	-1.0	-38.61	279.89	5.86	-32.75
O=C(CC12CC(C1)C2)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687807	1	34	-1.0	-38.54	279.93	5.86	-32.68
CCC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)N1C=NC=N1	REAL250004687808	0	35	-1.0	-38.62	294.29	6.07	-32.55
CCC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)N1C=NC=N1	REAL250004687808	1	35	-1.0	-38.60	294.15	6.08	-32.52
CCC=CC=CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687809	0	34	-1.0	-40.11	295.95	5.98	-34.13
CCC=CC=CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687809	1	34	-1.0	-40.07	295.99	5.99	-34.08
O=C(CC1CC=CC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687810	0	34	-1.0	-37.99	281.14	5.67	-32.32
O=C(CC1CC=CC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687810	1	34	-1.0	-38.55	282.20	5.69	-32.86
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN1	REAL250004687811	0	31	-1.0	-42.73	270.66	3.92	-38.81
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN1	REAL250004687811	1	31	-1.0	-42.66	270.70	3.92	-38.74
O=C(CCCCCF)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687812	0	35	-1.0	-39.18	297.22	5.65	-33.53
O=C(CCCCCF)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687812	1	35	-1.0	-39.18	297.27	5.65	-33.53
CCN1N=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1C	REAL250004687813	0	35	-1.0	-49.67	300.04	3.16	-46.51
CCN1N=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1C	REAL250004687813	1	35	-1.0	-49.67	300.08	3.16	-46.51
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC(=O)CO1	REAL250004687814	0	30	-1.0	-39.59	265.22	2.70	-36.89
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC(=O)CO1	REAL250004687814	1	30	-1.0	-39.57	265.26	2.70	-36.87
CC1=NN=NN1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687815	0	31	-1.0	-40.97	275.96	2.55	-38.42
CC1=NN=NN1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687815	1	31	-1.0	-40.96	276.00	2.55	-38.41
CN1N=NC=C1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687816	0	32	-1.0	-42.37	279.48	2.45	-39.92
CN1N=NC=C1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687816	1	32	-1.0	-42.35	279.53	2.46	-39.89
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@]12C[C@H]1[C@H](F)C2	REAL250004687817	0	31	-1.0	-39.87	270.68	5.21	-34.66
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@]12C[C@H]1[C@H](F)C2	REAL250004687817	1	31	-1.0	-39.89	270.72	5.21	-34.68
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NC=C(F)C=N1	REAL250004687818	0	28	-1.0	-42.48	259.78	2.99	-39.49
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NC=C(F)C=N1	REAL250004687818	1	28	-1.0	-42.45	260.74	3.03	-39.42
CC1=NN(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=N1	REAL250004687819	0	31	-1.0	-41.26	277.43	2.18	-39.08
CC1=NN(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=N1	REAL250004687819	1	31	-1.0	-41.26	277.47	2.17	-39.09
C#CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687820	0	32	-1.0	-41.41	288.75	6.67	-34.74
C#CC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687820	1	32	-1.0	-41.38	288.80	6.68	-34.70
CCN1N=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1C	REAL250004687821	0	36	-1.0	-48.29	308.09	4.61	-43.68
CCN1N=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1C	REAL250004687821	1	36	-1.0	-48.30	308.13	4.61	-43.69
CCCN1C=CC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687822	0	37	-1.0	-43.31	309.07	6.55	-36.76
CCCN1C=CC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687822	1	37	-1.0	-43.31	309.16	6.54	-36.77
O=C(CC1CC2CC2C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687823	0	37	-1.0	-38.17	296.99	6.45	-31.72
O=C(CC1CC2CC2C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687823	1	37	-1.0	-38.13	297.03	6.45	-31.68
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=CCCOC1	REAL250004687824	0	32	-1.0	-41.52	267.77	3.29	-38.23
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=CCCOC1	REAL250004687824	1	32	-1.0	-41.56	267.82	3.31	-38.25
CCC1=NON=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687825	0	31	-1.0	-39.52	276.35	3.45	-36.07
CCC1=NON=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687825	1	31	-1.0	-39.52	275.38	3.43	-36.09
O=C(CC1CC2(CCC2)C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687826	0	40	-1.0	-38.22	321.90	7.06	-31.16
O=C(CC1CC2(CCC2)C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687826	1	40	-1.0	-38.19	321.94	7.06	-31.13
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=NOC(CF)=C1	REAL250004687827	0	29	-1.0	-45.50	268.73	3.72	-41.78
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=NOC(CF)=C1	REAL250004687827	1	29	-1.0	-45.46	268.78	3.72	-41.74
CN1C=C(OCC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004687828	0	34	-1.0	-42.87	298.88	3.71	-39.16
CN1C=C(OCC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004687828	1	34	-1.0	-42.94	298.84	3.71	-39.23
CCC1=NOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687829	0	32	-1.0	-41.73	283.64	4.24	-37.49
CCC1=NOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687829	1	32	-1.0	-41.69	283.68	4.24	-37.45
O=C(C=CC1=CC=NC=C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687830	0	33	-1.0	-40.38	291.06	4.93	-35.45
O=C(C=CC1=CC=NC=C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687830	1	33	-1.0	-40.26	290.08	4.89	-35.37
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC(C2CC2)=NO1	REAL250004687831	0	35	-1.0	-42.28	301.74	5.31	-36.97
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC(C2CC2)=NO1	REAL250004687831	1	35	-1.0	-42.25	301.78	5.31	-36.94
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1COC(=O)O1	REAL250004687832	0	28	-1.0	-40.27	253.68	3.47	-36.80
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1COC(=O)O1	REAL250004687832	1	28	-1.0	-40.26	253.73	3.47	-36.79
CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C1CCOC1	REAL250004687833	0	37	-1.0	-38.17	296.88	3.72	-34.45
CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C1CCOC1	REAL250004687833	1	37	-1.0	-38.00	297.88	3.75	-34.25
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004687834	0	34	-1.0	-38.67	278.98	5.69	-32.98
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004687834	1	34	-1.0	-38.62	279.02	5.70	-32.92
CC1CCOC1CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687835	0	37	-1.0	-41.84	302.75	4.64	-37.20
CC1CCOC1CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687835	1	37	-1.0	-41.81	302.79	4.66	-37.15
C=C1CC2(C1)CC(C(=O)NC1=CC=CC=C1C1=N[N-]N=N1)C2	REAL250004687836	0	38	-1.0	-39.04	315.25	6.84	-32.20
C=C1CC2(C1)CC(C(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C2	REAL250004687836	1	38	-1.0	-39.06	315.30	6.85	-32.21
O=C(CC12CCC(CC1)C2)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687837	0	40	-1.0	-38.18	308.46	6.71	-31.47
O=C(CC12CCC(CC1)C2)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687837	1	40	-1.0	-38.11	308.50	6.71	-31.40
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687838	0	31	-1.0	-39.90	270.53	3.84	-36.06
CC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004687838	1	31	-1.0	-39.86	270.57	3.85	-36.01
CCCOCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687839	0	39	-1.0	-39.34	324.66	4.78	-34.56
CCCOCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687839	1	39	-1.0	-39.32	324.70	4.79	-34.53
CN1N=CC(C#N)=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687840	0	31	-1.0	-38.12	277.25	3.68	-34.44
CN1N=CC(C#N)=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687840	1	31	-1.0	-38.15	277.24	3.68	-34.47
CO[C@@H]1C[C@@]2(C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)C[C@@H]12	REAL250004687841	0	35	-1.0	-41.07	297.48	4.10	-36.97
CO[C@@H]1C[C@@]2(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)C[C@@H]12	REAL250004687841	1	35	-1.0	-41.09	297.53	4.10	-36.99
CC1(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CCCO1	REAL250004687842	0	37	-1.0	-40.11	297.27	4.84	-35.27
CC1(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CCCO1	REAL250004687842	1	37	-1.0	-40.14	297.32	4.86	-35.28
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C2C3CC1C(=O)C32	REAL250004687843	0	34	-1.0	-40.88	285.54	5.16	-35.72
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2C3CC1C(=O)C32	REAL250004687843	1	34	-1.0	-40.89	285.58	5.16	-35.73
COCC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N1	REAL250004687844	0	35	-1.0	-39.09	303.06	2.98	-36.11
COCC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N1	REAL250004687844	1	35	-1.0	-39.07	303.10	2.98	-36.09
O=C(CC1CC2(CC2)C1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687845	0	37	-1.0	-38.03	305.37	6.60	-31.43
O=C(CC1CC2(CC2)C1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687845	1	37	-1.0	-38.08	305.42	6.60	-31.48
CC1=NN(C)C(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687846	0	36	-1.0	-41.27	307.31	4.22	-37.05
CC1=NN(C)C(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687846	1	36	-1.0	-41.21	307.35	4.22	-36.99
CCC(C)CC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687847	0	41	-1.0	-38.15	318.92	6.48	-31.67
CCC(C)CC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687847	1	41	-1.0	-38.13	318.97	6.49	-31.64
CC1(C)CC2(CC2C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687848	0	40	-1.0	-38.97	324.54	6.97	-32.00
CC1(C)CC2(CC2C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687848	1	40	-1.0	-38.96	324.58	6.98	-31.98
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCC12CCC2	REAL250004687849	0	40	-1.0	-39.77	313.03	6.77	-33.00
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCC12CCC2	REAL250004687849	1	40	-1.0	-39.74	313.07	6.77	-32.97
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1CC1(F)F	REAL250004687850	0	27	-1.0	-38.82	248.63	4.08	-34.74
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1CC1(F)F	REAL250004687850	1	27	-1.0	-38.81	248.67	4.08	-34.73
CC12CC(CC(=O)NC3=CC=CC=C3C3=N[N-]N=N3)(C1)CO2	REAL250004687851	0	38	-1.0	-39.36	308.84	4.36	-35.00
CC12CC(CC(=O)NC3=CC=CC=C3C3=NN=N[N-]3)(C1)CO2	REAL250004687851	1	38	-1.0	-39.33	308.89	4.36	-34.97
C[C@@H]1C[C@@]2(C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)C[C@@H]12	REAL250004687852	0	34	-1.0	-39.73	285.04	5.76	-33.97
C[C@@H]1C[C@@]2(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)C[C@@H]12	REAL250004687852	1	34	-1.0	-39.74	285.09	5.76	-33.98
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1CCC(=O)O1	REAL250004687853	0	30	-1.0	-43.26	264.44	4.33	-38.93
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CCC(=O)O1	REAL250004687853	1	30	-1.0	-43.23	264.48	4.33	-38.90
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)C1CCC1	REAL250004687854	0	33	-1.0	-39.22	278.14	5.21	-34.01
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)C1CCC1	REAL250004687854	1	33	-1.0	-39.22	278.19	5.22	-34.00
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C(F)C1CCOC1	REAL250004687855	0	34	-1.0	-37.19	284.45	3.30	-33.89
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C(F)C1CCOC1	REAL250004687855	1	34	-1.0	-37.17	284.50	3.31	-33.86
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC2(CCC2)CO1	REAL250004687856	0	38	-1.0	-40.29	308.86	5.39	-34.90
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC2(CCC2)CO1	REAL250004687856	1	38	-1.0	-40.29	308.90	5.39	-34.90
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C12CC(C1)OC2	REAL250004687857	0	32	-1.0	-39.07	269.39	2.93	-36.14
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C12CC(C1)OC2	REAL250004687857	1	32	-1.0	-39.03	269.44	2.93	-36.10
[N-]=[N+]=N[C@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687858	0	32	-1.0	-38.52	281.93	1.08	-37.44
[N-]=[N+]=N[C@H]1C[C@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687858	1	32	-1.0	-38.54	281.98	1.09	-37.45
[N-]=[N+]=NC1CCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687859	0	35	-1.0	-36.41	297.79	1.65	-34.76
[N-]=[N+]=NC1CCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687859	1	35	-1.0	-36.42	297.84	1.66	-34.76
COC1=CN=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687860	0	32	-1.0	-46.14	283.60	1.92	-44.22
COC1=CN=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687860	1	32	-1.0	-46.15	283.55	1.92	-44.23
C[C@H]1C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)[C@H]1C	REAL250004687861	0	33	-1.0	-39.18	274.05	5.14	-34.04
C[C@H]1C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)[C@H]1C	REAL250004687861	1	33	-1.0	-39.21	274.11	5.14	-34.07
CC(F)(F)[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687862	0	33	-1.0	-39.30	290.10	5.48	-33.82
CC(F)(F)[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687862	1	33	-1.0	-39.31	290.15	5.49	-33.82
COC1(C#N)CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687863	0	35	-1.0	-38.65	303.78	3.53	-35.12
COC1(C#N)CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687863	1	35	-1.0	-38.61	303.82	3.55	-35.06
C[C@@H]1OCC[C@@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687864	0	34	-1.0	-38.13	276.39	3.36	-34.77
C[C@@H]1OCC[C@@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687864	1	34	-1.0	-38.11	276.43	3.37	-34.74
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCCCC(=O)C1	REAL250004687865	0	38	-1.0	-39.54	304.12	5.32	-34.22
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCCCC(=O)C1	REAL250004687865	1	38	-1.0	-39.53	304.17	5.32	-34.21
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CCC2(CCC2)O1	REAL250004687866	0	38	-1.0	-41.00	309.36	5.55	-35.45
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CCC2(CCC2)O1	REAL250004687866	1	38	-1.0	-40.94	309.41	5.56	-35.38
CC1CCCC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)CC1	REAL250004687867	0	42	-1.0	-38.40	318.25	6.78	-31.62
CC1CCCC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)CC1	REAL250004687867	1	42	-1.0	-38.39	318.30	6.79	-31.60
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1CC1(F)F	REAL250004687868	0	27	-1.0	-37.98	247.10	4.12	-33.86
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1CC1(F)F	REAL250004687868	1	27	-1.0	-37.98	247.15	4.12	-33.86
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1C[C@@H]1C(F)F	REAL250004687869	0	30	-1.0	-42.93	258.75	4.86	-38.07
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1C[C@@H]1C(F)F	REAL250004687869	1	30	-1.0	-42.93	258.79	4.85	-38.08
[N-]=[N+]=N[C@@H]1C[C@@]2(C(=O)NC3=CC=CC=C3C3=N[N-]N=N3)C[C@@H]12	REAL250004687870	0	33	-1.0	-39.08	294.22	1.74	-37.34
[N-]=[N+]=N[C@@H]1C[C@@]2(C(=O)NC3=CC=CC=C3C3=NN=N[N-]3)C[C@@H]12	REAL250004687870	1	33	-1.0	-39.05	294.26	1.74	-37.31
CC(C)(C#N)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687871	0	36	-1.0	-40.22	302.15	5.25	-34.97
CC(C)(C#N)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687871	1	36	-1.0	-40.18	302.20	5.25	-34.93
[N-]=[N+]=NCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687872	0	28	-1.0	-36.48	256.27	-0.21	-36.69
[N-]=[N+]=NCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687872	1	28	-1.0	-36.41	256.32	-0.20	-36.61
[N-]=[N+]=NCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687873	0	31	-1.0	-38.83	277.77	0.60	-38.23
[N-]=[N+]=NCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687873	1	31	-1.0	-38.83	277.82	0.60	-38.23
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1CC(C2CCC2)C1	REAL250004687874	0	40	-1.0	-39.32	321.12	7.13	-32.19
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1CC(C2CCC2)C1	REAL250004687874	1	40	-1.0	-39.32	321.16	7.13	-32.19
CNC(=O)NC(C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687875	0	35	-1.0	-41.04	297.98	0.34	-40.70
CNC(=O)NC(C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687875	1	35	-1.0	-40.98	298.03	0.34	-40.64
CNC(=O)N[C@@H](C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687876	0	35	-1.0	-42.88	298.46	0.35	-42.53
CNC(=O)N[C@@H](C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687876	1	35	-1.0	-40.91	299.47	0.37	-40.54
CNC(=O)N[C@H](C)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687877	0	35	-1.0	-42.90	298.45	0.34	-42.56
CNC(=O)N[C@H](C)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687877	1	35	-1.0	-42.88	298.49	0.35	-42.53
CC(C)(F)CCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687878	0	35	-1.0	-38.11	291.64	5.26	-32.85
CC(C)(F)CCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687878	1	35	-1.0	-38.05	291.69	5.26	-32.79
CCC1=C(C)C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004687879	0	35	-1.0	-45.94	300.84	4.98	-40.96
CCC1=C(C)C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004687879	1	35	-1.0	-45.92	300.89	4.98	-40.94
O=C(CN1C=NC=N1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687880	0	29	-1.0	-42.37	260.15	5.00	-37.37
O=C(CN1C=NC=N1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687880	1	29	-1.0	-42.37	260.12	4.99	-37.38
COCC(C)(O)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687881	0	37	-1.0	-41.15	305.42	1.56	-39.59
COCC(C)(O)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687881	1	37	-1.0	-41.11	305.47	1.56	-39.55
CCC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=CS1	REAL250004687882	0	33	-1.0	-40.69	291.19	5.95	-34.74
CCC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=CS1	REAL250004687882	1	33	-1.0	-40.66	291.23	5.95	-34.71
CCC1=NOC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C1	REAL250004687884	0	34	-1.0	-42.33	291.15	4.56	-37.77
CCC1=NOC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C1	REAL250004687884	1	34	-1.0	-42.32	291.20	4.57	-37.75
CCC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004687885	0	35	-1.0	-45.55	300.69	5.15	-40.40
CCC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004687885	1	35	-1.0	-45.52	300.74	5.16	-40.36
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)SN=C1	REAL250004687886	0	29	-1.0	-39.97	266.59	3.79	-36.18
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)SN=C1	REAL250004687886	1	29	-1.0	-39.96	266.54	3.79	-36.17
C#CCOCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687887	0	29	-1.0	-41.75	266.49	3.95	-37.80
C#CCOCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687887	1	29	-1.0	-41.73	266.54	3.95	-37.78
C#C[C@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687888	0	29	-1.0	-40.47	258.49	5.09	-35.38
C#C[C@H]1C[C@H]1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687888	1	29	-1.0	-40.46	258.53	5.10	-35.36
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@H]1CC(=O)N1	REAL250004687889	0	28	-1.0	-39.84	250.58	-0.48	-40.32
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@H]1CC(=O)N1	REAL250004687889	1	28	-1.0	-39.85	250.62	-0.47	-40.32
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004687890	0	35	-1.0	-38.40	293.30	2.14	-36.26
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004687890	1	35	-1.0	-38.36	293.34	2.13	-36.23
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=COC(Cl)=C1	REAL250004687891	0	27	-1.0	-36.74	261.97	4.08	-32.66
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COC(Cl)=C1	REAL250004687891	1	27	-1.0	-36.69	262.01	4.08	-32.61
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C2C3CC1CC32	REAL250004687892	0	35	-1.0	-39.11	283.94	6.15	-32.96
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2C3CC1CC32	REAL250004687892	1	35	-1.0	-39.09	283.99	6.15	-32.94
O=C(C=CC1CCC1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687893	0	34	-1.0	-39.41	288.08	5.89	-33.52
O=C(C=CC1CCC1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687893	1	34	-1.0	-39.43	288.12	5.89	-33.54
CC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CN1C	REAL250004687894	0	34	-1.0	-43.89	290.47	5.53	-38.36
CC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CN1C	REAL250004687894	1	34	-1.0	-43.87	290.52	5.54	-38.33
O=C(CC1=CN=NS1)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004687895	0	28	-1.0	-39.30	263.87	2.79	-36.51
O=C(CC1=CN=NS1)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004687895	1	28	-1.0	-39.31	263.91	2.79	-36.52
O=C(CCC1=N[N-]N=N1)NC1=CC=C2NC=CC(=O)C2=C1	REAL250004687896	0	32	-1.0	-61.76	282.81	2.41	-59.35
O=C(CCC1=NN=N[N-]1)NC1=CC=C2NC=CC(=O)C2=C1	REAL250004687896	1	32	-1.0	-61.74	282.87	2.43	-59.31
CC1=CC=CC=C1C(=O)CNC(=O)CCC1=N[N-]N=N1	REAL250004687897	0	34	-1.0	-40.79	293.08	3.27	-37.52
CC1=CC=CC=C1C(=O)CNC(=O)CCC1=NN=N[N-]1	REAL250004687897	1	34	-1.0	-40.81	293.14	3.28	-37.53
O=C(CCC1=N[N-]N=N1)NCC(=O)C1=CC=CC(F)=C1F	REAL250004687898	0	31	-1.0	-46.53	288.03	2.74	-43.79
O=C(CCC1=NN=N[N-]1)NCC(=O)C1=CC=CC(F)=C1F	REAL250004687898	1	31	-1.0	-46.50	288.09	2.75	-43.75
O=C(CCC1=N[N-]N=N1)N[C@@H]1CS(=O)(=O)C[C@H]1O	REAL250004687899	0	30	-1.0	-51.29	271.15	-5.50	-56.79
O=C(CCC1=NN=N[N-]1)N[C@@H]1CS(=O)(=O)C[C@H]1O	REAL250004687899	1	30	-1.0	-51.29	271.20	-5.49	-56.78
CC1=CC=C(C)C(C(=O)CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004687900	0	37	-1.0	-40.53	314.50	3.94	-36.59
CC1=CC=C(C)C(C(=O)CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004687900	1	37	-1.0	-40.56	314.56	3.96	-36.60
O=C(CCC1=N[N-]N=N1)N1CC(C2=CC=CC=N2)C1	REAL250004687901	0	32	-1.0	-42.25	277.29	3.01	-39.24
O=C(CCC1=NN=N[N-]1)N1CC(C2=CC=CC=N2)C1	REAL250004687901	1	32	-1.0	-42.22	277.34	3.03	-39.19
CN(C(=O)CCC1=N[N-]N=N1)C1CS(=O)(=O)C1	REAL250004687903	0	29	-1.0	-45.89	256.11	-1.39	-47.28
CN(C(=O)CCC1=NN=N[N-]1)C1CS(=O)(=O)C1	REAL250004687903	1	29	-1.0	-45.91	256.17	-1.38	-47.29
O=C(CCC1=N[N-]N=N1)NCC1=C2N=CNC2=CC=C1F	REAL250004687905	0	32	-1.0	-48.01	288.70	2.34	-45.67
O=C(CCC1=NN=N[N-]1)NCC1=C2N=CNC2=CC=C1F	REAL250004687905	1	32	-1.0	-48.00	288.76	2.34	-45.66
CCOC(=O)C1=NC(NC(=O)CCC2=N[N-]N=N2)=CN1	REAL250004687906	0	32	-1.0	-39.39	289.17	1.77	-37.62
CCOC(=O)C1=NC(NC(=O)CCC2=NN=N[N-]2)=CN1	REAL250004687906	1	32	-1.0	-39.41	289.23	1.79	-37.62
CON(C)C(=O)[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004687907	0	33	-1.0	-43.35	283.88	0.65	-42.70
CON(C)C(=O)[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004687907	1	33	-1.0	-43.34	283.94	0.66	-42.68
COCC1(C)CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004687908	0	37	-1.0	-39.56	296.02	1.49	-38.07
COCC1(C)CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004687908	1	37	-1.0	-39.56	296.08	1.50	-38.06
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@H]1C1=CC=C(F)C=C1F	REAL250004687909	0	33	-1.0	-41.08	297.12	4.21	-36.87
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@H]1C1=CC=C(F)C=C1F	REAL250004687909	1	33	-1.0	-41.07	297.18	4.23	-36.84
CN(CCC1=CC=CC(C#N)=C1)C(=O)CCC1=N[N-]N=N1	REAL250004687910	0	36	-1.0	-45.22	317.78	5.96	-39.26
CN(CCC1=CC=CC(C#N)=C1)C(=O)CCC1=NN=N[N-]1	REAL250004687910	1	36	-1.0	-45.24	317.84	5.97	-39.27
O=C(CCC1=N[N-]N=N1)NC1CC2(C1)CC(F)(F)C2	REAL250004687911	0	33	-1.0	-41.35	286.69	3.15	-38.20
O=C(CCC1=NN=N[N-]1)NC1CC2(C1)CC(F)(F)C2	REAL250004687911	1	33	-1.0	-41.33	286.75	3.16	-38.17
N#CCC1=CC=CC2=C1CCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004687912	0	37	-1.0	-47.27	311.63	5.99	-41.28
N#CCC1=CC=CC2=C1CCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004687912	1	37	-1.0	-47.28	311.69	6.01	-41.27
NC(=O)CC1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004687914	0	34	-1.0	-46.44	284.29	-1.18	-47.62
NC(=O)CC1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004687914	1	34	-1.0	-46.45	284.35	-1.17	-47.62
C[C@H](NC(=O)CCC1=N[N-]N=N1)C1=NC=CC=C1F	REAL250004687915	0	31	-1.0	-42.01	277.11	1.79	-40.22
C[C@H](NC(=O)CCC1=NN=N[N-]1)C1=NC=CC=C1F	REAL250004687915	1	31	-1.0	-42.00	277.17	1.81	-40.19
O=C(CCC1=N[N-]N=N1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21	REAL250004687916	0	34	-1.0	-43.56	272.41	0.60	-42.96
O=C(CCC1=NN=N[N-]1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21	REAL250004687916	1	34	-1.0	-43.57	272.47	0.61	-42.96
O=C(CCC1=N[N-]N=N1)NC1CCN(C2CCC2)C1=O	REAL250004687917	0	37	-1.0	-50.72	303.62	1.89	-48.83
O=C(CCC1=NN=N[N-]1)NC1CCN(C2CCC2)C1=O	REAL250004687917	1	37	-1.0	-50.72	303.67	1.91	-48.81
CC1=CN=C2NCCN(C(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004687918	0	34	-1.0	-41.30	280.56	2.57	-38.73
CC1=CN=C2NCCN(C(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004687918	1	34	-1.0	-41.31	280.62	2.59	-38.72
CCCN(C)C1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004687919	0	40	-1.0	-39.00	325.76	3.85	-35.15
CCCN(C)C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004687919	1	40	-1.0	-39.03	325.82	3.86	-35.17
CC1=NOC([C@@H]2OCC[C@@H]2NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004687920	0	35	-1.0	-42.67	301.99	-1.16	-43.83
CC1=NOC([C@@H]2OCC[C@@H]2NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004687920	1	35	-1.0	-42.68	302.05	-1.14	-43.82
O=C(CCC1=N[N-]N=N1)NCCC1=CC(=O)NC=C1	REAL250004687921	0	32	-1.0	-49.61	283.76	0.37	-49.24
O=C(CCC1=NN=N[N-]1)NCCC1=CC(=O)NC=C1	REAL250004687921	1	32	-1.0	-49.64	283.82	0.38	-49.26
O=C(CCC1=N[N-]N=N1)N1C[C@@H]2C(=O)OC[C@@H]2C1	REAL250004687922	0	30	-1.0	-45.01	257.53	2.30	-42.71
O=C(CCC1=NN=N[N-]1)N1C[C@@H]2C(=O)OC[C@@H]2C1	REAL250004687922	1	30	-1.0	-45.06	257.59	2.31	-42.75
O=C(CCC1=NN=N[N-]1)NCCC1=CN=CS1	REAL250004687923	0	28	-1.0	-41.68	263.90	0.71	-40.97
O=C(CCC1=N[N-]N=N1)NCCC1=CN=CS1	REAL250004687923	1	28	-1.0	-41.65	263.84	0.69	-40.96
O=C(CCC1=N[N-]N=N1)N1CC(CC2=CC=CS2)C1	REAL250004687924	0	33	-1.0	-41.44	297.86	4.88	-36.56
O=C(CCC1=NN=N[N-]1)N1CC(CC2=CC=CS2)C1	REAL250004687924	1	33	-1.0	-41.45	297.92	4.89	-36.56
CC(NC(=O)CCC1=N[N-]N=N1)C1=CC=NS1	REAL250004687925	0	28	-1.0	-39.66	261.55	1.34	-38.32
CC(NC(=O)CCC1=NN=N[N-]1)C1=CC=NS1	REAL250004687925	1	28	-1.0	-39.65	261.61	1.35	-38.30
CN1C=C(C2CN(C(=O)CCC3=NN=N[N-]3)CCN2)C=N1	REAL250004687926	0	38	-1.0	-42.74	312.86	0.68	-42.06
CN1C=C(C2CN(C(=O)CCC3=N[N-]N=N3)CCN2)C=N1	REAL250004687926	1	38	-1.0	-42.73	312.81	0.67	-42.06
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)C2=CC=CC=C21	REAL250004687927	0	36	-1.0	-40.66	292.54	5.58	-35.08
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)C2=CC=CC=C21	REAL250004687927	1	36	-1.0	-40.68	292.59	5.59	-35.09
CCC(O)(CC)CN(C)C(=O)CCC1=N[N-]N=N1	REAL250004687928	0	38	-1.0	-38.48	291.21	1.61	-36.87
CCC(O)(CC)CN(C)C(=O)CCC1=NN=N[N-]1	REAL250004687928	1	38	-1.0	-38.46	291.27	1.62	-36.84
O=C(CCC1=N[N-]N=N1)N1CCC2(CCSCC2)CC1	REAL250004687929	0	40	-1.0	-39.04	301.42	4.94	-34.10
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CCOC(=O)C(CC)(CC)CNC(=O)CCC1=N[N-]N=N1	REAL250004687931	0	43	-1.0	-42.98	342.46	3.94	-39.04
CCOC(=O)C(CC)(CC)CNC(=O)CCC1=NN=N[N-]1	REAL250004687931	1	43	-1.0	-43.01	342.52	3.96	-39.05
COC(=O)[C@@H]1CCC[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004687932	0	35	-1.0	-43.43	292.11	3.30	-40.13
COC(=O)[C@@H]1CCC[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004687932	1	35	-1.0	-43.46	292.16	3.31	-40.15
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004687933	0	38	-1.0	-41.75	330.24	-0.03	-41.78
COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004687933	1	38	-1.0	-41.77	330.29	-0.02	-41.79
CN1N=CC(NC(=O)CCC2=N[N-]N=N2)=C1C1CC1	REAL250004687935	0	33	-1.0	-43.02	283.08	2.27	-40.75
CN1N=CC(NC(=O)CCC2=NN=N[N-]2)=C1C1CC1	REAL250004687935	1	33	-1.0	-43.06	283.13	2.29	-40.77
COC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C2=CC=CC=C12	REAL250004687936	0	36	-1.0	-41.47	303.37	4.34	-37.13
COC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C2=CC=CC=C12	REAL250004687936	1	36	-1.0	-41.51	303.43	4.35	-37.16
COC(=O)CC(O)CNC(=O)CCC1=N[N-]N=N1	REAL250004687937	0	32	-1.0	-44.54	284.17	-1.41	-45.95
COC(=O)CC(O)CNC(=O)CCC1=NN=N[N-]1	REAL250004687937	1	32	-1.0	-44.55	284.22	-1.39	-45.94
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O=C(CCC1=N[N-]N=N1)N1C2CCC1CC(=O)NC2	REAL250004687942	0	34	-1.0	-40.99	268.83	1.17	-39.82
O=C(CCC1=NN=N[N-]1)N1C2CCC1CC(=O)NC2	REAL250004687942	1	34	-1.0	-40.98	268.88	1.18	-39.80
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O=C(CCC1=NN=N[N-]1)N1CC(NC2=CC=C(F)C=C2)C1	REAL250004687943	1	35	-1.0	-42.93	305.85	3.34	-39.59
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CC1CC2=CN=CC=C2N1C(=O)CCC1=NN=N[N-]1	REAL250004687945	0	32	-1.0	-40.37	265.01	3.44	-36.93
CC1CC2=CN=CC=C2N1C(=O)CCC1=N[N-]N=N1	REAL250004687945	1	32	-1.0	-40.36	264.96	3.43	-36.93
COC1=CC=C(CCNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004687946	0	35	-1.0	-42.93	306.19	0.17	-42.76
COC1=CC=C(CCNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004687946	1	35	-1.0	-42.95	306.13	0.16	-42.79
COCCOCC(=O)NNC(=O)CCC1=N[N-]N=N1	REAL250004687947	0	34	-1.0	-45.95	303.21	-1.28	-47.23
COCCOCC(=O)NNC(=O)CCC1=NN=N[N-]1	REAL250004687947	1	34	-1.0	-45.99	303.26	-1.26	-47.25
CC(CNC(=O)CCC1=N[N-]N=N1)C1=CC=NC=C1	REAL250004687948	0	34	-1.0	-41.18	289.99	2.30	-38.88
CC(CNC(=O)CCC1=NN=N[N-]1)C1=CC=NC=C1	REAL250004687948	1	34	-1.0	-41.21	290.05	2.32	-38.89
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O=C(CCC1=NN=N[N-]1)N1CCC2=C(O)C=CC=C2C1	REAL250004687950	1	34	-1.0	-40.23	283.69	2.23	-38.00
CN(C(=O)CCC1=N[N-]N=N1)[C@@H]1CCCC[C@H]1O	REAL250004687951	0	36	-1.0	-43.55	284.47	0.92	-42.63
CN(C(=O)CCC1=NN=N[N-]1)[C@@H]1CCCC[C@H]1O	REAL250004687951	1	36	-1.0	-43.52	284.53	0.94	-42.58
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CC(C)(C)OC1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004687953	1	45	-1.0	-40.34	343.57	3.90	-36.44
O=C(CCC1=N[N-]N=N1)N1C[C@@H](CO)[C@H](C(F)(F)F)C1	REAL250004687954	0	33	-1.0	-40.24	289.76	0.27	-39.97
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COC(=O)COCCNC(=O)CCC1=N[N-]N=N1	REAL250004687955	0	32	-1.0	-47.55	287.64	0.45	-47.10
COC(=O)COCCNC(=O)CCC1=NN=N[N-]1	REAL250004687955	1	32	-1.0	-47.60	287.69	0.47	-47.13
COC1=CC(CCNC(=O)CCC2=N[N-]N=N2)=CC=N1	REAL250004687956	0	35	-1.0	-43.03	306.18	0.17	-42.86
COC1=CC(CCNC(=O)CCC2=NN=N[N-]2)=CC=N1	REAL250004687956	1	35	-1.0	-43.04	306.23	0.19	-42.85
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CC1(C)CC[C@@H](O)[C@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004687958	0	39	-1.0	-42.34	301.50	1.06	-41.28
CC1(C)CC[C@@H](O)[C@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004687958	1	39	-1.0	-42.38	301.56	1.07	-41.31
CN(C(=O)CCC1=N[N-]N=N1)C1CCCCN(C)C1=O	REAL250004687959	0	39	-1.0	-45.19	288.31	3.99	-41.20
CN(C(=O)CCC1=NN=N[N-]1)C1CCCCN(C)C1=O	REAL250004687959	1	39	-1.0	-45.18	288.36	4.01	-41.17
COC(=O)C1=C(C)C=C(CNC(=O)CCC2=N[N-]N=N2)O1	REAL250004687960	0	35	-1.0	-41.40	313.10	2.21	-39.19
COC(=O)C1=C(C)C=C(CNC(=O)CCC2=NN=N[N-]2)O1	REAL250004687960	1	35	-1.0	-41.41	313.16	2.22	-39.19
CC1=CC=CC(C(NC(=O)CCC2=N[N-]N=N2)C(C)C)=C1	REAL250004687961	0	41	-1.0	-39.19	328.28	5.38	-33.81
CC1=CC=CC(C(NC(=O)CCC2=NN=N[N-]2)C(C)C)=C1	REAL250004687961	1	41	-1.0	-39.20	328.34	5.39	-33.81
CCON1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004687963	0	35	-1.0	-39.11	287.62	1.60	-37.51
CCON1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004687963	1	35	-1.0	-39.10	287.68	1.62	-37.48
NC(=O)C1=CC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C2N1	REAL250004687964	0	34	-1.0	-45.01	300.14	-0.69	-45.70
NC(=O)C1=CC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C2N1	REAL250004687964	1	34	-1.0	-45.04	300.20	-0.68	-45.72
CSCCC1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004687965	0	36	-1.0	-39.81	314.26	5.44	-34.37
CSCCC1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004687965	1	36	-1.0	-39.83	314.32	5.45	-34.38
C=CCCC(C)(C)CNC(=O)CCC1=N[N-]N=N1	REAL250004687966	0	38	-1.0	-38.51	303.59	3.73	-34.78
C=CCCC(C)(C)CNC(=O)CCC1=NN=N[N-]1	REAL250004687966	1	38	-1.0	-38.49	303.65	3.74	-34.75
COC1=CC(C)=CC(NC(=O)CCC2=N[N-]N=N2)=C1C	REAL250004687967	0	36	-1.0	-40.41	298.84	3.46	-36.95
COC1=CC(C)=CC(NC(=O)CCC2=NN=N[N-]2)=C1C	REAL250004687967	1	36	-1.0	-40.43	298.90	3.48	-36.95
CC1=CC(C)=C(O)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004687968	0	33	-1.0	-40.31	283.29	1.26	-39.05
CC1=CC(C)=C(O)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004687968	1	33	-1.0	-40.30	283.35	1.27	-39.03
CN(C(=O)CCC1=N[N-]N=N1)C1=C2NC=CC2=CC=C1	REAL250004687969	0	33	-1.0	-42.27	286.08	4.36	-37.91
CN(C(=O)CCC1=NN=N[N-]1)C1=C2NC=CC2=CC=C1	REAL250004687969	1	33	-1.0	-42.26	286.14	4.38	-37.88
CCOCC1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004687970	0	37	-1.0	-40.13	303.21	1.38	-38.75
CCOCC1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004687970	1	37	-1.0	-40.12	303.27	1.39	-38.73
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C(=O)N1CCCC1	REAL250004687971	0	42	-1.0	-47.35	325.50	2.18	-45.17
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C(=O)N1CCCC1	REAL250004687971	1	42	-1.0	-47.39	325.55	2.19	-45.20
CCCSC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004687972	0	35	-1.0	-43.70	314.29	5.09	-38.61
CCCSC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004687972	1	35	-1.0	-43.72	314.23	5.08	-38.64
CN(C)C1=CN=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004687973	0	33	-1.0	-40.66	278.42	1.22	-39.44
CN(C)C1=CN=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004687973	1	33	-1.0	-40.66	278.36	1.20	-39.46
COC(=O)CC1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004687974	0	38	-1.0	-43.12	300.30	4.88	-38.24
COC(=O)CC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004687974	1	38	-1.0	-43.14	300.36	4.90	-38.24
O=C(CCC1=N[N-]N=N1)N1C[C@@H]2CC[C@]2(C(F)(F)F)C1	REAL250004687976	0	33	-1.0	-38.37	283.30	4.05	-34.32
O=C(CCC1=NN=N[N-]1)N1C[C@@H]2CC[C@]2(C(F)(F)F)C1	REAL250004687976	1	33	-1.0	-38.34	283.36	4.07	-34.27
C[C@@H]1[C@H](NC(=O)CCC2=N[N-]N=N2)CCS1(=O)=O	REAL250004687977	0	32	-1.0	-44.18	276.66	-1.02	-45.20
C[C@@H]1[C@H](NC(=O)CCC2=NN=N[N-]2)CCS1(=O)=O	REAL250004687977	1	32	-1.0	-44.23	276.72	-1.01	-45.24
COC(=O)CCNC(=O)CCNC(=O)CCC1=N[N-]N=N1	REAL250004687978	0	38	-1.0	-53.86	334.24	-0.42	-54.28
COC(=O)CCNC(=O)CCNC(=O)CCC1=NN=N[N-]1	REAL250004687978	1	38	-1.0	-53.86	334.29	-0.40	-54.26
CSC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004687979	0	33	-1.0	-39.82	276.82	3.85	-35.97
CSC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004687979	1	33	-1.0	-39.82	276.87	3.86	-35.96
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)C1C1=CC=CO1	REAL250004687981	0	36	-1.0	-42.50	305.60	4.37	-38.13
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)C1C1=CC=CO1	REAL250004687981	1	36	-1.0	-42.47	305.66	4.38	-38.09
CC1=C(C)C(CNC(=O)CCC2=N[N-]N=N2)=CS1	REAL250004687982	0	32	-1.0	-38.46	286.53	3.06	-35.40
CC1=C(C)C(CNC(=O)CCC2=NN=N[N-]2)=CS1	REAL250004687982	1	32	-1.0	-38.42	286.59	3.07	-35.35
CC1=NC=C(C(C)NC(=O)CCC2=N[N-]N=N2)S1	REAL250004687983	0	31	-1.0	-39.50	283.34	1.46	-38.04
CC1=NC=C(C(C)NC(=O)CCC2=NN=N[N-]2)S1	REAL250004687983	1	31	-1.0	-39.52	283.40	1.47	-38.05
O=C(CCC1=N[N-]N=N1)N1CCOC(C(F)F)CC1	REAL250004687984	0	33	-1.0	-46.37	276.13	2.47	-43.90
O=C(CCC1=NN=N[N-]1)N1CCOC(C(F)F)CC1	REAL250004687984	1	33	-1.0	-46.38	276.19	2.48	-43.90
O=C(CCC1=N[N-]N=N1)NC1CC2=CC=CC=C2NC1=O	REAL250004687985	0	34	-1.0	-45.97	294.48	1.20	-44.77
O=C(CCC1=NN=N[N-]1)NC1CC2=CC=CC=C2NC1=O	REAL250004687985	1	34	-1.0	-45.95	294.54	1.21	-44.74
CC(CN(C)C(=O)CCC1=N[N-]N=N1)C1CCCCC1	REAL250004687986	0	44	-1.0	-39.88	328.39	6.10	-33.78
CC(CN(C)C(=O)CCC1=NN=N[N-]1)C1CCCCC1	REAL250004687986	1	44	-1.0	-39.90	328.45	6.11	-33.79
CN(C(=O)CCC1=N[N-]N=N1)[C@H]1C[C@@H](C(N)=O)C1	REAL250004687987	0	33	-1.0	-44.49	274.37	-0.56	-45.05
CN(C(=O)CCC1=NN=N[N-]1)[C@H]1C[C@@H](C(N)=O)C1	REAL250004687987	1	33	-1.0	-44.50	274.43	-0.55	-45.05
CCC(C)(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C=C1	REAL250004687988	0	38	-1.0	-38.70	307.04	4.93	-33.77
CCC(C)(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1	REAL250004687988	1	38	-1.0	-38.68	307.10	4.95	-33.73
O=C(CCC1=N[N-]N=N1)NN=C1NC2=CC=NC=C2S1	REAL250004687989	0	29	-1.0	-43.24	277.85	1.23	-42.01
O=C(CCC1=NN=N[N-]1)NN=C1NC2=CC=NC=C2S1	REAL250004687989	1	29	-1.0	-43.20	277.91	1.25	-41.95
O=C(CCC1=N[N-]N=N1)NNC1=NC2=CC=NC=C2S1	REAL250004687989	1	29	-1.0	-39.51	276.68	0.94	-38.57
O=C(CCC1=N[N-]N=N1)N1CC(O)CC1C1CC1	REAL250004687990	0	34	-1.0	-40.73	276.63	0.73	-40.00
O=C(CCC1=NN=N[N-]1)N1CC(O)CC1C1CC1	REAL250004687990	1	34	-1.0	-40.75	276.69	0.75	-40.00
COC(=O)C1(C)CC(OC)CN1C(=O)CCC1=N[N-]N=N1	REAL250004687991	0	39	-1.0	-41.60	319.31	3.23	-38.37
COC(=O)C1(C)CC(OC)CN1C(=O)CCC1=NN=N[N-]1	REAL250004687991	1	39	-1.0	-41.59	319.36	3.25	-38.34
CC12CN(C(=O)CCC3=N[N-]N=N3)CC1(C)C(=O)NC2=O	REAL250004687992	0	36	-1.0	-48.01	299.64	-0.35	-48.36
CC12CN(C(=O)CCC3=NN=N[N-]3)CC1(C)C(=O)NC2=O	REAL250004687992	1	36	-1.0	-48.04	299.70	-0.34	-48.38
O=C(CCC1=N[N-]N=N1)NNC1=NC2=CC=CC=C2N1	REAL250004687993	0	31	-1.0	-41.87	277.44	3.47	-38.40
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CC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004688261	0	32	-1.0	-40.77	267.59	2.55	-38.22
CC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004688261	1	32	-1.0	-40.73	267.64	2.57	-38.16
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)S1	REAL250004688262	0	36	-1.0	-41.58	303.52	5.02	-36.56
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)S1	REAL250004688262	1	36	-1.0	-41.59	303.57	5.03	-36.56
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CC1=NOC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688264	1	35	-1.0	-42.14	294.06	3.59	-38.55
CCC1=NOC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688265	0	38	-1.0	-42.04	315.49	4.32	-37.72
CCC1=NOC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688265	1	38	-1.0	-42.05	315.55	4.34	-37.71
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004688266	0	33	-1.0	-44.24	273.26	2.21	-42.03
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004688266	1	33	-1.0	-44.22	273.20	2.19	-42.03
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NC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688267	1	35	-1.0	-51.70	288.48	-1.99	-53.69
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CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)SN=N1	REAL250004688269	0	31	-1.0	-40.36	269.36	1.64	-38.72
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)SN=N1	REAL250004688269	1	31	-1.0	-40.39	269.42	1.66	-38.73
CN1C=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004688270	0	37	-1.0	-47.15	307.21	3.78	-43.37
CN1C=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004688270	1	37	-1.0	-47.18	307.27	3.80	-43.38
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COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004688272	0	36	-1.0	-41.93	297.58	1.10	-40.83
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004688272	1	36	-1.0	-41.93	297.52	1.09	-40.84
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CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)OC=C1	REAL250004688275	0	33	-1.0	-42.83	269.63	3.49	-39.34
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)OC=C1	REAL250004688275	1	33	-1.0	-42.81	269.68	3.50	-39.31
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CCC1=O	REAL250004688276	0	37	-1.0	-41.91	299.02	2.10	-39.81
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CCC1=O	REAL250004688276	1	37	-1.0	-41.93	299.08	2.11	-39.82
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O=C(C1=CC(Cl)=CN1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688279	0	31	-1.0	-44.19	271.12	3.29	-40.90
O=C(C1=CC(Cl)=CN1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688279	1	31	-1.0	-44.20	271.18	3.31	-40.89
O=C(C1=CC([N+](=O)[O-])=CN1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688280	0	33	-1.0	-48.21	284.23	3.52	-44.69
O=C(C1=CC([N+](=O)[O-])=CN1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004688280	1	33	-1.0	-48.20	284.29	3.53	-44.67
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CCCC1	REAL250004688281	0	37	-1.0	-44.87	289.98	3.96	-40.91
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CCCC1	REAL250004688281	1	37	-1.0	-44.86	290.04	3.97	-40.89
CC1=C(C)C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C(C)O1	REAL250004688282	0	39	-1.0	-43.33	320.60	4.95	-38.38
CC1=C(C)C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C(C)O1	REAL250004688282	1	39	-1.0	-43.29	320.66	4.96	-38.33
CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1C	REAL250004688283	0	39	-1.0	-42.68	305.86	5.64	-37.04
CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1C	REAL250004688283	1	39	-1.0	-42.69	305.92	5.65	-37.04
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O=C(C1=CN=CC=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688284	1	31	-1.0	-44.06	259.17	1.67	-42.39
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1C	REAL250004688285	0	39	-1.0	-43.38	308.86	5.64	-37.74
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CC(C)SCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004688329	0	36	-1.0	-43.46	297.49	4.47	-38.99
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CCOC(CC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(C)C	REAL250004688731	0	45	-1.0	-43.72	343.16	5.19	-38.53
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CCC1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689027	1	45	-1.0	-41.76	331.33	6.05	-35.71
CC1CCC(O)(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689028	0	43	-1.0	-39.20	320.00	2.50	-36.70
CC1CCC(O)(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689028	1	43	-1.0	-39.21	320.06	2.52	-36.69
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CCCC(C)(CC)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689030	0	44	-1.0	-41.39	315.41	4.85	-36.54
CCCC(C)(CC)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689030	1	44	-1.0	-41.38	315.47	4.87	-36.51
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CCCCC(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689035	0	41	-1.0	-41.36	314.64	5.14	-36.22
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COC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689041	1	39	-1.0	-43.23	297.17	3.72	-39.51
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CC1=C(C)SC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004689046	0	35	-1.0	-46.01	295.93	2.79	-43.22
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CCC(C)(OC)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689050	0	39	-1.0	-43.93	288.24	3.07	-40.86
CCC(C)(OC)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689050	1	39	-1.0	-44.00	288.30	3.09	-40.91
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CC1(C)CCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)O1	REAL250004689052	0	40	-1.0	-44.57	308.48	4.24	-40.33
CC1(C)CCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)O1	REAL250004689052	1	40	-1.0	-44.59	308.53	4.25	-40.34
CCN1C=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689053	0	36	-1.0	-44.47	290.33	4.66	-39.81
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CSC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689103	1	34	-1.0	-41.02	288.42	4.16	-36.86
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CCOC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CCCC1	REAL250004689109	0	43	-1.0	-39.48	317.22	4.11	-35.37
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O=C(C1CCCCC1(F)F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689172	1	39	-1.0	-47.11	303.26	4.87	-42.24
CC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1C	REAL250004689173	0	45	-1.0	-40.85	325.54	5.67	-35.18
CC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1C	REAL250004689173	1	45	-1.0	-40.89	325.60	5.69	-35.20
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689174	0	38	-1.0	-43.42	298.60	2.92	-40.50
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689174	1	38	-1.0	-43.44	298.65	2.93	-40.51
CC(C)CCCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689175	0	41	-1.0	-41.86	316.75	5.31	-36.55
CC(C)CCCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689175	1	41	-1.0	-41.84	316.81	5.33	-36.51
CCCC1CCCC1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689176	0	45	-1.0	-42.22	340.24	6.38	-35.84
CCCC1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689176	1	45	-1.0	-42.25	340.29	6.40	-35.85
CN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1Cl	REAL250004689177	0	33	-1.0	-44.09	288.14	2.56	-41.53
CN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1Cl	REAL250004689177	1	33	-1.0	-44.07	288.08	2.54	-41.53
CCOC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689178	0	36	-1.0	-39.98	300.80	1.03	-38.95
CCOC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689178	1	36	-1.0	-39.97	300.75	1.01	-38.96
CC(C)(CCC(=O)N1CCC(C2=N[N-]N=N2)CC1)[N+](=O)[O-]	REAL250004689179	0	40	-1.0	-47.94	318.03	4.52	-43.42
CC(C)(CCC(=O)N1CCC(C2=NN=N[N-]2)CC1)[N+](=O)[O-]	REAL250004689179	1	40	-1.0	-47.94	318.08	4.53	-43.41
CC1=CN=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689180	0	35	-1.0	-42.23	283.17	3.30	-38.93
CC1=CN=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689180	1	35	-1.0	-42.19	283.11	3.29	-38.90
O=C(CC1CC(=O)NC1=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689181	0	36	-1.0	-53.71	294.47	1.62	-52.09
O=C(CC1CC(=O)NC1=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689181	1	36	-1.0	-53.68	294.52	1.64	-52.04
NC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004689182	0	35	-1.0	-46.29	291.55	-0.50	-46.79
NC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004689182	1	35	-1.0	-46.24	291.60	-0.49	-46.73
O=C(C1=C2C=CNC2=CC=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689183	0	36	-1.0	-48.93	293.55	3.55	-45.38
O=C(C1=C2C=CNC2=CC=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689183	1	36	-1.0	-48.92	293.60	3.56	-45.36
N#CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=CS1	REAL250004689184	0	31	-1.0	-43.08	280.27	3.89	-39.19
N#CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=CS1	REAL250004689184	1	31	-1.0	-43.07	280.32	3.91	-39.16
O=C(C1=NSC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689185	0	29	-1.0	-42.75	253.75	2.53	-40.22
O=C(C1=NSC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689185	1	29	-1.0	-42.74	253.69	2.51	-40.23
CCC1CCCC1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689186	0	42	-1.0	-41.65	315.33	5.44	-36.21
CCC1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689186	1	42	-1.0	-41.60	315.39	5.46	-36.14
C#CCOC(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689187	0	35	-1.0	-47.25	291.15	3.83	-43.42
C#CCOC(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689187	1	35	-1.0	-47.27	291.21	3.84	-43.43
O=C(C=CC1CCOC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689188	0	38	-1.0	-42.92	303.29	3.12	-39.80
O=C(C=CC1CCOC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689188	1	38	-1.0	-42.92	303.34	3.14	-39.78
O=C(C1=NN2CCCC2=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689189	0	37	-1.0	-47.22	296.66	3.69	-43.53
O=C(C1=NN2CCCC2=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689189	1	37	-1.0	-47.22	296.71	3.70	-43.52
CC1CCCC1(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689190	0	42	-1.0	-41.02	301.41	5.09	-35.93
CC1CCCC1(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689190	1	42	-1.0	-41.04	301.47	5.11	-35.93
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C(C#N)N1	REAL250004689191	0	35	-1.0	-42.99	297.04	3.25	-39.74
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C(C#N)N1	REAL250004689191	1	35	-1.0	-43.01	297.10	3.26	-39.75
O=C(C1=C2CCCN2N=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689192	0	37	-1.0	-46.15	297.40	3.02	-43.13
O=C(C1=C2CCCN2N=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689192	1	37	-1.0	-46.16	297.46	3.04	-43.12
O=C(C=CC1=CNN=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689193	0	34	-1.0	-46.62	284.28	2.48	-44.14
O=C(C=CC1=CNN=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689193	1	34	-1.0	-46.60	284.33	2.49	-44.11
O=C(C1=CC(=O)NN=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689194	0	32	-1.0	-41.89	274.27	0.14	-41.75
O=C(C1=CC(=O)NN=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689194	1	32	-1.0	-41.89	274.33	0.16	-41.73
CC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004689195	0	34	-1.0	-50.27	276.67	2.98	-47.29
CC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004689195	1	34	-1.0	-50.30	276.73	2.99	-47.31
O=C([C@@H]1CNC(=O)O1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689196	0	32	-1.0	-53.27	264.48	-0.66	-53.93
O=C([C@@H]1CNC(=O)O1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689196	1	32	-1.0	-53.24	264.54	-0.64	-53.88
C[Si](C)(C)CCCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689197	0	44	-1.0	-43.06	349.66	7.87	-35.19
C[Si](C)(C)CCCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689197	1	44	-1.0	-43.06	349.71	7.88	-35.18
CC1=NN=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)S1	REAL250004689198	0	31	-1.0	-43.28	272.11	1.77	-41.51
CC1=NN=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)S1	REAL250004689198	1	31	-1.0	-43.31	272.17	1.79	-41.52
CC(F)(F)C(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689199	0	38	-1.0	-46.65	286.39	3.71	-42.94
CC(F)(F)C(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689199	1	38	-1.0	-46.62	286.45	3.72	-42.90
O=C(CSC1CC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689200	0	34	-1.0	-43.35	289.80	4.68	-38.67
O=C(CSC1CC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689200	1	34	-1.0	-43.39	289.86	4.69	-38.70
CC1=C(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=NN1C	REAL250004689201	0	39	-1.0	-48.01	316.88	3.72	-44.29
CC1=C(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=NN1C	REAL250004689201	1	39	-1.0	-48.03	316.93	3.73	-44.30
CC1=CC(C#N)=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689202	0	36	-1.0	-45.00	309.85	3.68	-41.32
CC1=CC(C#N)=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689202	1	36	-1.0	-44.96	309.79	3.67	-41.29
O=C([C@H]1C[C@@H]1C1CC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689203	0	37	-1.0	-41.69	298.20	5.45	-36.24
O=C([C@H]1C[C@@H]1C1CC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689203	1	37	-1.0	-41.71	298.25	5.46	-36.25
CC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1	REAL250004689204	0	36	-1.0	-51.40	296.79	3.41	-47.99
CC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1	REAL250004689204	1	36	-1.0	-51.40	296.85	3.43	-47.97
COC1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004689205	0	43	-1.0	-42.94	327.98	3.86	-39.08
COC1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004689205	1	43	-1.0	-42.97	328.04	3.88	-39.09
CNC(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689206	0	38	-1.0	-52.06	310.35	-0.56	-52.62
CNC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689206	1	38	-1.0	-52.00	310.41	-0.54	-52.54
CCN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004689207	0	35	-1.0	-42.38	289.63	2.05	-40.33
CCN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004689207	1	35	-1.0	-42.37	289.57	2.03	-40.34
CCOC1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689208	0	37	-1.0	-42.03	304.16	0.02	-42.01
CCOC1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689208	1	37	-1.0	-42.05	304.22	0.04	-42.01
O=C(C1CC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689209	0	40	-1.0	-42.25	313.46	6.35	-35.90
O=C(C1CC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689209	1	40	-1.0	-42.25	313.52	6.37	-35.88
O=C(C1=NC=CN2C=CN=C12)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689210	0	35	-1.0	-53.79	291.07	4.26	-49.53
O=C(C1=NC=CN2C=CN=C12)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689210	1	35	-1.0	-53.76	291.01	4.25	-49.51
CCCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=NO1	REAL250004689211	0	38	-1.0	-41.62	310.56	4.68	-36.94
CCCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=NO1	REAL250004689211	1	38	-1.0	-41.62	310.61	4.70	-36.92
N#CC1=CSC=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689212	0	31	-1.0	-52.27	281.04	3.83	-48.44
N#CC1=CSC=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689212	1	31	-1.0	-52.28	281.10	3.84	-48.44
O=C(CC1=NC=CN1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689213	0	33	-1.0	-51.70	273.29	2.20	-49.50
O=C(CC1=NC=CN1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689213	1	33	-1.0	-51.71	273.35	2.22	-49.49
O=C(CCC1=NOC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689214	0	35	-1.0	-43.51	291.06	3.56	-39.95
O=C(CCC1=NOC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689214	1	35	-1.0	-43.52	291.12	3.57	-39.95
CC(C(=O)N1CCC(C2=N[N-]N=N2)CC1)C(C)(F)F	REAL250004689215	0	35	-1.0	-46.99	281.36	3.72	-43.27
CC(C(=O)N1CCC(C2=NN=N[N-]2)CC1)C(C)(F)F	REAL250004689215	1	35	-1.0	-46.98	281.42	3.74	-43.24
CC(O)(C(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CCC1	REAL250004689216	0	40	-1.0	-40.21	300.70	2.21	-38.00
CC(O)(C(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCC1	REAL250004689216	1	40	-1.0	-40.19	300.76	2.22	-37.97
CCN1N=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689217	0	35	-1.0	-42.14	282.21	1.58	-40.56
CCN1N=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689217	1	35	-1.0	-42.09	282.16	1.57	-40.52
CC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004689218	0	36	-1.0	-42.29	295.84	2.39	-39.90
CC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004689218	1	36	-1.0	-42.31	295.90	2.40	-39.91
CCN1N=C(C)C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004689219	0	38	-1.0	-42.54	308.31	2.62	-39.92
CCN1N=C(C)C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004689219	1	38	-1.0	-42.57	308.37	2.64	-39.93
O=CC1=CNC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689220	0	33	-1.0	-45.28	278.30	2.51	-42.77
O=CC1=CNC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689220	1	33	-1.0	-45.30	278.36	2.53	-42.77
O=C(CC1=CN=CC(O)=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689221	0	36	-1.0	-46.87	300.57	0.81	-46.06
O=C(CC1=CN=CC(O)=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689221	1	36	-1.0	-46.91	300.63	0.83	-46.08
COC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)N=C1	REAL250004689222	0	35	-1.0	-46.00	291.70	1.63	-44.37
COC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)N=C1	REAL250004689222	1	35	-1.0	-46.01	291.64	1.61	-44.40
O=C(C1CC2CCC1CC2)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689223	0	43	-1.0	-41.20	309.05	5.62	-35.58
O=C(C1CC2CCC1CC2)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689223	1	43	-1.0	-41.22	309.10	5.63	-35.59
COCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004689224	0	37	-1.0	-44.29	305.19	1.53	-42.76
COCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004689224	1	37	-1.0	-44.30	305.13	1.51	-42.79
C=CCC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689225	0	39	-1.0	-40.88	292.94	4.19	-36.69
C=CCC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689225	1	39	-1.0	-40.86	293.00	4.21	-36.65
N#CC1(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689226	0	34	-1.0	-53.10	282.69	4.10	-49.00
N#CC1(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689226	1	34	-1.0	-53.08	282.75	4.12	-48.96
CC1=CSC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689227	0	33	-1.0	-41.68	281.83	4.11	-37.57
CC1=CSC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689227	1	33	-1.0	-41.71	281.89	4.13	-37.58
CCCC(OC)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689228	0	39	-1.0	-44.18	302.30	3.75	-40.43
CCCC(OC)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689228	1	39	-1.0	-44.20	302.36	3.77	-40.43
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CC(=CC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(C)(C)C	REAL250004689423	0	42	-1.0	-41.42	317.83	5.40	-36.02
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CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)CC1)N1C=CC=N1	REAL250004689448	1	39	-1.0	-46.64	297.80	4.09	-42.55
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CCCCC(C)(F)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689450	0	41	-1.0	-38.47	314.48	4.99	-33.48
CCCCC(C)(F)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689450	1	41	-1.0	-38.50	314.53	5.01	-33.49
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COC(C(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CCCC1	REAL250004689454	0	43	-1.0	-43.79	319.67	4.48	-39.31
COC(C(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCCC1	REAL250004689454	1	43	-1.0	-43.80	319.73	4.49	-39.31
CC(CC1=CC=CO1)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689455	0	39	-1.0	-42.06	313.48	4.83	-37.23
CC(CC1=CC=CO1)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689455	1	39	-1.0	-42.08	313.54	4.84	-37.24
CC1(C)CCC1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689456	0	39	-1.0	-41.47	295.54	4.62	-36.85
CC1(C)CCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689456	1	39	-1.0	-41.47	295.59	4.64	-36.83
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CC[C@@H]1CCO[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689457	1	40	-1.0	-44.43	300.20	4.23	-40.20
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CC(CC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCCO1	REAL250004689458	1	43	-1.0	-42.78	326.72	4.12	-38.66
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CC(F)(F)C1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689460	0	36	-1.0	-41.31	289.72	4.13	-37.18
CC(F)(F)C1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689460	1	36	-1.0	-41.34	289.78	4.15	-37.19
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COC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=CO1	REAL250004689462	0	33	-1.0	-43.17	279.09	-0.27	-43.44
COC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=CO1	REAL250004689462	1	33	-1.0	-43.14	279.03	-0.29	-43.43
CC1=CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689463	0	43	-1.0	-41.83	314.40	5.31	-36.52
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NC1=CC=NN1CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689700	1	35	-1.0	-46.08	290.07	1.60	-44.48
O=C(CC1(O)CCOCC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689701	0	41	-1.0	-45.18	313.00	1.28	-43.90
O=C(CC1(O)CCOCC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689701	1	41	-1.0	-45.17	313.06	1.29	-43.88
O=C(C1=CC=C2NC=CC2=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689702	0	36	-1.0	-47.73	295.77	3.49	-44.24
O=C(C1=CC=C2NC=CC2=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689702	1	36	-1.0	-47.72	295.83	3.51	-44.21
O=C(N1CCC(C2=N[N-]N=N2)CC1)[C@]12C[C@H]1CCC2	REAL250004689703	0	37	-1.0	-42.25	285.53	4.72	-37.53
O=C(N1CCC(C2=NN=N[N-]2)CC1)[C@]12C[C@H]1CCC2	REAL250004689703	1	37	-1.0	-42.28	285.58	4.73	-37.55
CN1C=NC(C=CC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689704	0	37	-1.0	-47.95	308.02	5.38	-42.57
CN1C=NC(C=CC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689704	1	37	-1.0	-47.93	308.08	5.39	-42.54
O=C(CC1CC=CCC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689705	0	40	-1.0	-42.00	306.56	5.67	-36.33
O=C(CC1CC=CCC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689705	1	40	-1.0	-42.03	306.61	5.69	-36.34
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1C=O	REAL250004689707	0	35	-1.0	-50.01	295.21	2.35	-47.66
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1C=O	REAL250004689707	1	35	-1.0	-49.97	295.16	2.33	-47.64
O=C(C1CCC2(CC1)N=N2)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689708	0	39	-1.0	-43.03	308.61	-0.56	-43.59
O=C(C1CCC2(CC1)N=N2)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689708	1	39	-1.0	-43.04	308.67	-0.55	-43.59
O=C(CC1CCCC1(F)F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689709	0	39	-1.0	-42.18	308.78	5.23	-36.95
O=C(CC1CCCC1(F)F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689709	1	39	-1.0	-42.17	308.84	5.24	-36.93
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689710	0	43	-1.0	-40.96	309.83	5.71	-35.25
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689710	1	43	-1.0	-40.99	309.89	5.73	-35.26
C=C(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689711	0	39	-1.0	-41.55	294.28	4.35	-37.20
C=C(CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689711	1	39	-1.0	-41.54	294.34	4.36	-37.18
O=CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)N=C1	REAL250004689712	0	34	-1.0	-46.82	287.86	3.28	-43.54
O=CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)N=C1	REAL250004689712	1	34	-1.0	-46.81	287.80	3.26	-43.55
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1C=O	REAL250004689713	0	36	-1.0	-46.36	295.87	3.64	-42.72
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1C=O	REAL250004689713	1	36	-1.0	-46.38	295.93	3.65	-42.73
O=CC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689714	0	34	-1.0	-43.60	287.61	2.28	-41.32
O=CC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689714	1	34	-1.0	-43.56	287.55	2.26	-41.30
CC(C)N1C=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689715	0	39	-1.0	-44.04	308.98	5.24	-38.80
CC(C)N1C=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689715	1	39	-1.0	-44.03	308.92	5.22	-38.81
CC1=CC=C(C#N)C=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689716	0	37	-1.0	-42.77	308.91	5.45	-37.32
CC1=CC=C(C#N)C=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689716	1	37	-1.0	-42.81	308.96	5.46	-37.35
CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=CCC1	REAL250004689717	0	37	-1.0	-40.90	281.19	4.30	-36.60
CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=CCC1	REAL250004689717	1	37	-1.0	-40.90	281.24	4.32	-36.58
CCCCC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689718	0	42	-1.0	-42.09	326.53	5.76	-36.33
CCCCC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689718	1	42	-1.0	-42.09	326.59	5.78	-36.31
O=C(C1=C2C=CC=CC2=NO1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689719	0	35	-1.0	-43.17	291.65	4.17	-39.00
O=C(C1=C2C=CC=CC2=NO1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689719	1	35	-1.0	-43.15	291.59	4.15	-39.00
O=C(C1=CC=C2OC=NC2=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689720	0	35	-1.0	-44.64	292.22	1.37	-43.27
O=C(C1=CC=C2OC=NC2=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689720	1	35	-1.0	-44.63	292.16	1.36	-43.27
CCC[C@H](O)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689721	0	36	-1.0	-42.31	283.94	1.71	-40.60
CCC[C@H](O)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689721	1	36	-1.0	-42.31	284.00	1.72	-40.59
O=C(N1CCC(C2=N[N-]N=N2)CC1)C(F)(F)CO	REAL250004689722	0	30	-1.0	-42.70	253.84	0.50	-42.20
O=C(N1CCC(C2=NN=N[N-]2)CC1)C(F)(F)CO	REAL250004689722	1	30	-1.0	-42.73	253.90	0.52	-42.21
CC1=NNC(CCC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689723	0	39	-1.0	-43.85	317.93	3.20	-40.65
CC1=NNC(CCC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689723	1	39	-1.0	-43.84	317.99	3.21	-40.63
O=C(C1=CC2=NNC=C2N=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689724	0	35	-1.0	-47.10	290.42	1.38	-45.72
O=C(C1=CC2=NNC=C2N=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689724	1	35	-1.0	-47.08	290.48	1.39	-45.69
O=C(C1=CC=C(CO)N=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689725	0	36	-1.0	-44.07	296.11	0.12	-43.95
O=C(C1=CC=C(CO)N=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689725	1	36	-1.0	-44.04	296.16	0.13	-43.91
CC(C)[C@H](NC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689726	0	41	-1.0	-41.52	307.36	-1.05	-42.57
CC(C)[C@H](NC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689726	1	41	-1.0	-41.50	307.42	-1.04	-42.54
C=C(CCC(=O)OC)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689727	0	39	-1.0	-44.17	314.07	3.99	-40.18
C=C(CCC(=O)OC)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689727	1	39	-1.0	-44.20	314.12	4.01	-40.19
CCOC=CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689729	0	34	-1.0	-42.49	280.19	2.66	-39.83
CCOC=CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689729	1	34	-1.0	-42.50	280.25	2.67	-39.83
CN1C=CN=C1CCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689730	0	39	-1.0	-47.29	315.75	4.57	-42.72
CN1C=CN=C1CCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689730	1	39	-1.0	-47.30	315.81	4.58	-42.72
O=C(C1=CN(CCO)N=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689731	0	37	-1.0	-44.55	306.19	-0.28	-44.83
O=C(C1=CN(CCO)N=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689731	1	37	-1.0	-44.57	306.14	-0.30	-44.87
CC1=COC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004689732	0	32	-1.0	-44.93	268.16	-0.06	-44.99
CC1=COC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004689732	1	32	-1.0	-44.88	268.22	-0.04	-44.92
CCC(C)(O)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689733	0	36	-1.0	-40.70	276.67	0.62	-40.08
CCC(C)(O)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689733	1	36	-1.0	-40.75	276.73	0.64	-40.11
CC(C)(C)CC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689734	0	47	-1.0	-41.38	320.17	5.06	-36.32
CC(C)(C)CC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689734	1	47	-1.0	-41.43	320.23	5.08	-36.35
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C(C=O)O1	REAL250004689735	0	35	-1.0	-42.52	295.43	3.13	-39.39
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C(C=O)O1	REAL250004689735	1	35	-1.0	-42.57	295.49	3.15	-39.42
O=C(C1=CC2=CNC=CC2=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689736	0	36	-1.0	-62.09	296.94	3.57	-58.52
O=C(C1=CC2=CNC=CC2=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689736	1	36	-1.0	-62.12	296.99	3.59	-58.53
C=CC(CC)CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689737	0	39	-1.0	-41.61	306.23	5.07	-36.54
C=CC(CC)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689737	1	39	-1.0	-41.59	306.29	5.08	-36.51
O=C(C1=CC2=CC=CN2C=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689738	0	36	-1.0	-46.55	298.19	6.67	-39.88
O=C(C1=CC2=CC=CN2C=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689738	1	36	-1.0	-46.56	298.13	6.66	-39.90
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689739	0	39	-1.0	-41.90	322.18	4.84	-37.06
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689739	1	39	-1.0	-41.90	322.24	4.86	-37.04
O=C(C1=CC2=NC=CC=C2O1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689740	0	35	-1.0	-44.62	293.38	3.38	-41.24
O=C(C1=CC2=NC=CC=C2O1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689740	1	35	-1.0	-44.63	293.32	3.36	-41.27
CC1=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)CC2)=NO1	REAL250004689741	0	38	-1.0	-43.12	313.00	4.38	-38.74
CC1=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)CC2)=NO1	REAL250004689741	1	38	-1.0	-43.14	313.06	4.40	-38.74
CCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)N=N1	REAL250004689743	0	35	-1.0	-45.78	289.61	2.21	-43.57
CCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)N=N1	REAL250004689743	1	35	-1.0	-45.78	289.55	2.19	-43.59
CC[C@@H]1OCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689744	0	40	-1.0	-41.32	308.43	3.20	-38.12
CC[C@@H]1OCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689744	1	40	-1.0	-41.29	308.49	3.22	-38.07
CC1=CC=CC=C1C(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689745	0	42	-1.0	-42.66	325.85	6.34	-36.32
CC1=CC=CC=C1C(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689745	1	42	-1.0	-42.63	325.91	6.35	-36.28
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=NC=N1	REAL250004689746	0	35	-1.0	-42.23	291.77	1.85	-40.38
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=NC=N1	REAL250004689746	1	35	-1.0	-42.22	291.72	1.83	-40.39
O=C([C@@H]1CSCC(=O)N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689747	0	35	-1.0	-43.21	291.22	0.96	-42.25
O=C([C@@H]1CSCC(=O)N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689747	1	35	-1.0	-43.22	291.28	0.97	-42.25
CC(C)(CC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(F)F	REAL250004689749	0	38	-1.0	-42.86	297.86	4.54	-38.32
CC(C)(CC(=O)N1CCC(C2=NN=N[N-]2)CC1)C(F)F	REAL250004689749	1	38	-1.0	-42.87	297.92	4.55	-38.32
CN1C(=O)CC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689750	0	37	-1.0	-47.52	297.67	2.70	-44.82
CN1C(=O)CC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689750	1	37	-1.0	-47.54	297.73	2.72	-44.82
O=C(C1CCCCC1F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689751	0	39	-1.0	-44.44	299.73	4.89	-39.55
O=C(C1CCCCC1F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689751	1	39	-1.0	-44.44	299.80	4.92	-39.52
CC1(C)C(C)(C)C1(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689752	0	45	-1.0	-41.57	322.08	5.22	-36.35
CC1(C)C(C)(C)C1(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689752	1	45	-1.0	-41.58	322.14	5.23	-36.35
CC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C(C)=C1	REAL250004689753	0	38	-1.0	-45.96	310.45	3.93	-42.03
CC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C(C)=C1	REAL250004689753	1	38	-1.0	-45.97	310.39	3.92	-42.05
CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC=CC1	REAL250004689754	0	37	-1.0	-41.21	280.10	4.26	-36.95
CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC=CC1	REAL250004689754	1	37	-1.0	-41.19	280.16	4.28	-36.91
CC(C)C1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)COC1	REAL250004689755	0	40	-1.0	-42.64	291.22	2.04	-40.60
CC(C)C1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)COC1	REAL250004689755	1	40	-1.0	-42.67	291.27	2.06	-40.61
O=C(C1=C2C=COC2=CC=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689756	0	35	-1.0	-46.55	289.64	3.88	-42.67
O=C(C1=C2C=COC2=CC=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689756	1	35	-1.0	-46.59	289.59	3.86	-42.73
CC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1C	REAL250004689757	0	38	-1.0	-44.21	303.82	4.75	-39.46
CC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1C	REAL250004689757	1	38	-1.0	-44.21	303.88	4.76	-39.45
O=C(C1CCC2=CNN=C21)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689758	0	37	-1.0	-43.87	291.23	2.82	-41.05
O=C(C1CCC2=CNN=C21)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689758	1	37	-1.0	-43.92	291.29	2.83	-41.09
O=C(CC1CCCOCC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689759	0	43	-1.0	-42.02	318.22	4.26	-37.76
O=C(CC1CCCOCC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689759	1	43	-1.0	-42.01	318.28	4.27	-37.74
C=CCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004689760	0	37	-1.0	-44.00	307.60	3.61	-40.39
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CC1CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689761	1	45	-1.0	-41.87	320.23	5.42	-36.45
CC(C)CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)COC1	REAL250004689762	0	43	-1.0	-42.99	320.15	2.92	-40.07
CC(C)CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)COC1	REAL250004689762	1	43	-1.0	-43.02	320.21	2.94	-40.08
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CC1(C)C(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)C1(C)C	REAL250004689765	1	45	-1.0	-41.98	337.67	6.11	-35.87
NC1=CC=C(F)C=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689766	0	35	-1.0	-41.00	289.27	2.57	-38.43
NC1=CC=C(F)C=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689766	1	35	-1.0	-40.99	289.33	2.59	-38.40
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CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=CN=N1	REAL250004689768	0	34	-1.0	-42.22	281.87	2.14	-40.08
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=CN=N1	REAL250004689768	1	34	-1.0	-42.24	281.93	2.15	-40.09
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O=C(C1=CN2C=CN=CC2=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689769	1	35	-1.0	-45.34	292.42	4.05	-41.29
CC[C@H](C)[C@H](O)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689770	0	39	-1.0	-40.38	290.73	1.87	-38.51
CC[C@H](C)[C@H](O)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689770	1	39	-1.0	-40.37	290.78	1.88	-38.49
CC(C)CC(C(=O)N1CCC(C2=N[N-]N=N2)CC1)C(C)C	REAL250004689771	0	47	-1.0	-41.55	338.53	6.13	-35.42
CC(C)CC(C(=O)N1CCC(C2=NN=N[N-]2)CC1)C(C)C	REAL250004689771	1	47	-1.0	-41.56	338.59	6.14	-35.42
O=C(C1=CC=C(F)C(O)=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689772	0	34	-1.0	-42.75	287.13	1.65	-41.10
O=C(C1=CC=C(F)C(O)=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689772	1	34	-1.0	-42.74	287.19	1.66	-41.08
CN1C=CC2=C1C=C(C(=O)N1CCC(C3=N[N-]N=N3)CC1)N2	REAL250004689775	0	38	-1.0	-46.04	307.93	4.47	-41.57
CN1C=CC2=C1C=C(C(=O)N1CCC(C3=NN=N[N-]3)CC1)N2	REAL250004689775	1	38	-1.0	-46.00	307.99	4.48	-41.52
C[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)CC1)N1C=NN=N1	REAL250004689777	0	34	-1.0	-45.58	281.91	2.16	-43.42
C[C@@H](C(=O)N1CCC(C2=N[N-]N=N2)CC1)N1C=NN=N1	REAL250004689777	1	34	-1.0	-45.54	281.86	2.14	-43.40
CNC(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689778	0	36	-1.0	-44.39	294.30	0.79	-43.60
CNC(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689778	1	36	-1.0	-44.37	294.36	0.81	-43.56
CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CCC(F)(F)C1	REAL250004689779	0	39	-1.0	-40.36	297.95	4.51	-35.85
CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CCC(F)(F)C1	REAL250004689779	1	39	-1.0	-40.37	298.00	4.53	-35.84
C#CCC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC=CCC1	REAL250004689780	0	42	-1.0	-42.98	318.69	5.81	-37.17
C#CCC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC=CCC1	REAL250004689780	1	42	-1.0	-42.98	318.75	5.82	-37.16
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CC1(OCC(=O)N2CCC(C3=N[N-]N=N3)CC2)CCCC1	REAL250004689783	0	43	-1.0	-44.43	328.28	5.28	-39.15
CC1(OCC(=O)N2CCC(C3=NN=N[N-]3)CC2)CCCC1	REAL250004689783	1	43	-1.0	-44.42	328.34	5.29	-39.13
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CC1(C)CC1CCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689787	0	42	-1.0	-41.94	327.84	5.96	-35.98
CC1(C)CC1CCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689787	1	42	-1.0	-41.91	327.90	5.97	-35.94
CC1(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CCO1	REAL250004689788	0	43	-1.0	-42.54	321.05	3.64	-38.90
CC1(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CCO1	REAL250004689788	1	43	-1.0	-42.55	321.10	3.66	-38.89
O=C([C@@H]1CCC[C@H]1C1CC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689789	0	43	-1.0	-41.74	321.45	6.14	-35.60
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COC1CCCC1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689790	0	40	-1.0	-43.20	307.34	3.17	-40.03
COC1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689790	1	40	-1.0	-43.22	307.40	3.18	-40.04
O=C(C1CC2CCCC21)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689791	0	40	-1.0	-41.54	302.81	5.42	-36.12
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COC(=O)[C@H]1C[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004689792	0	39	-1.0	-47.99	315.77	4.38	-43.61
COC(=O)[C@H]1C[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004689792	1	39	-1.0	-47.98	315.83	4.39	-43.59
CCC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=CS1	REAL250004689793	0	35	-1.0	-43.39	297.60	3.67	-39.72
CCC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=CS1	REAL250004689793	1	35	-1.0	-43.40	297.66	3.69	-39.71
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O=C(C1=NNC=C1C1CC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689794	1	37	-1.0	-46.24	298.49	3.62	-42.62
O=C(C1CCC2CC2CC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689795	0	43	-1.0	-41.75	320.31	6.07	-35.68
O=C(C1CCC2CC2CC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689795	1	43	-1.0	-41.76	320.37	6.08	-35.68
O=C(CC1CCC=CCC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689796	0	43	-1.0	-41.68	320.64	6.15	-35.53
O=C(CC1CCC=CCC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689796	1	43	-1.0	-41.71	320.70	6.17	-35.54
O=C(C1=CCCOCC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689797	0	38	-1.0	-41.24	297.68	3.06	-38.18
O=C(C1=CCCOCC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689797	1	38	-1.0	-41.25	297.74	3.08	-38.17
CC1(C)CCC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004689798	0	43	-1.0	-41.45	323.30	5.63	-35.82
CC1(C)CCC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004689798	1	43	-1.0	-41.45	323.36	5.64	-35.81
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O=C(C=CC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689799	1	36	-1.0	-44.07	298.45	4.20	-39.87
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O=C(C1=CC=C(C2CC2)O1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689800	1	37	-1.0	-41.59	304.70	5.14	-36.45
CC1(CCC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004689801	0	39	-1.0	-41.67	304.14	5.18	-36.49
CC1(CCC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004689801	1	39	-1.0	-41.62	304.20	5.20	-36.42
O=CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=CO1	REAL250004689802	0	32	-1.0	-47.61	275.15	2.90	-44.71
O=CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=CO1	REAL250004689802	1	32	-1.0	-47.65	275.21	2.92	-44.73
NC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)O1	REAL250004689803	0	31	-1.0	-42.94	261.44	-2.36	-45.30
NC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)O1	REAL250004689803	1	31	-1.0	-42.96	261.39	-2.38	-45.34
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O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689805	1	41	-1.0	-41.75	309.37	6.05	-35.70
CC1CC2CC2CC1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689806	0	43	-1.0	-40.54	320.35	5.99	-34.55
CC1CC2CC2CC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689806	1	43	-1.0	-40.54	320.41	6.01	-34.53
CCCC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689807	0	42	-1.0	-42.73	329.94	6.50	-36.23
CCCC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689807	1	42	-1.0	-42.75	330.00	6.52	-36.23
CN1C=CC(=O)C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689808	0	36	-1.0	-67.62	300.79	3.84	-63.78
CN1C=CC(=O)C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689808	1	36	-1.0	-67.64	300.85	3.86	-63.78
CCC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=CN1	REAL250004689809	0	36	-1.0	-46.11	293.18	3.30	-42.81
CCC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=CN1	REAL250004689809	1	36	-1.0	-46.13	293.24	3.32	-42.81
O=C(C=CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689810	0	37	-1.0	-43.23	303.50	5.94	-37.29
O=C(C=CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689810	1	37	-1.0	-43.22	303.55	5.95	-37.27
O=C(C1=CC=CC(F)=C1O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689811	1	34	-1.0	-46.75	287.27	1.95	-44.80
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CC1=CC=CC(C(=O)C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004689812	0	38	-1.0	-40.64	318.13	5.09	-35.55
CC1=CC=CC(C(=O)C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004689812	1	38	-1.0	-40.62	318.18	5.10	-35.52
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689813	0	43	-1.0	-41.51	313.88	6.00	-35.51
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689813	1	43	-1.0	-41.52	313.94	6.01	-35.51
O=C(C1=NC2=CNN=C2C=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689814	0	35	-1.0	-46.70	291.03	2.10	-44.60
O=C(C1=NC2=CNN=C2C=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689814	1	35	-1.0	-46.72	291.08	2.11	-44.61
O=C(C1=CC=C(CO)C=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689815	0	36	-1.0	-45.34	297.31	0.85	-44.49
O=C(C1=CC=C(CO)C=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689815	1	36	-1.0	-45.33	297.26	0.83	-44.50
CC1=NOC=C1CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689816	0	35	-1.0	-45.83	291.51	3.45	-42.38
CC1=NOC=C1CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689816	1	35	-1.0	-45.87	291.56	3.47	-42.40
CCN1C(=O)NC=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689817	0	37	-1.0	-43.25	307.73	2.19	-41.06
CCN1C(=O)NC=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004689817	1	37	-1.0	-43.21	307.79	2.21	-41.00
CNC1=NC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004689818	0	37	-1.0	-43.67	299.57	2.80	-40.87
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CCC1(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004689993	0	42	-1.0	-41.20	318.35	5.42	-35.78
CCC1(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004689993	1	42	-1.0	-41.23	318.41	5.43	-35.80
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CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=NC(C)=N1	REAL250004689999	1	37	-1.0	-41.80	303.26	3.85	-37.95
CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CS(=O)(=O)C1	REAL250004690000	0	36	-1.0	-49.08	289.64	0.20	-48.88
CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CS(=O)(=O)C1	REAL250004690000	1	36	-1.0	-49.10	289.70	0.22	-48.88
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CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=NS1	REAL250004690002	1	32	-1.0	-41.01	276.06	2.86	-38.15
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COC(=O)C(OC)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690005	0	36	-1.0	-44.87	296.98	2.92	-41.95
COC(=O)C(OC)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690005	1	36	-1.0	-44.90	297.03	2.94	-41.96
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COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690006	1	39	-1.0	-47.29	315.91	4.63	-42.66
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O=C(C1=CC=C2CCOC2=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690008	0	38	-1.0	-46.65	306.37	4.28	-42.37
O=C(C1=CC=C2CCOC2=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690008	1	38	-1.0	-46.63	306.43	4.30	-42.33
N#CCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004690009	0	34	-1.0	-56.52	293.62	3.45	-53.07
N#CCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004690009	1	34	-1.0	-56.53	293.57	3.44	-53.09
O=C(CC1C[C@@H]2COC[C@H]12)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690010	0	41	-1.0	-45.06	316.17	3.80	-41.26
O=C(CC1C[C@@H]2COC[C@H]12)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690010	1	41	-1.0	-45.06	316.23	3.81	-41.25
CCN1C=NC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004690011	0	35	-1.0	-49.56	288.75	4.58	-44.98
CCN1C=NC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004690011	1	35	-1.0	-49.56	288.69	4.57	-44.99
N#CCN1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690012	0	34	-1.0	-45.78	287.83	2.77	-43.01
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CC(C)CC(F)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690013	0	38	-1.0	-42.46	297.94	4.47	-37.99
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CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1N	REAL250004690017	0	38	-1.0	-41.91	300.83	3.24	-38.67
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NC1=CC=CC(F)=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690018	1	35	-1.0	-42.12	293.93	2.55	-39.57
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CC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=NN1C	REAL250004690025	0	35	-1.0	-49.87	286.87	3.19	-46.68
CC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=NN1C	REAL250004690025	1	35	-1.0	-49.88	286.93	3.20	-46.68
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004690026	0	37	-1.0	-43.30	297.51	4.04	-39.26
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004690026	1	37	-1.0	-43.32	297.56	4.05	-39.27
CN1NC(=O)C=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690027	0	34	-1.0	-47.67	287.30	0.37	-47.30
CN1NC(=O)C=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690027	1	34	-1.0	-47.70	287.36	0.38	-47.32
O=C(C1=CC=NC2=NNC=C21)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690028	0	35	-1.0	-47.90	294.03	2.55	-45.35
O=C(C1=CC=NC2=NNC=C21)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690028	1	35	-1.0	-47.94	294.09	2.56	-45.38
CN1C(=S)NN=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690029	0	33	-1.0	-41.51	284.48	3.71	-37.80
CN1C(=S)NN=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690029	1	33	-1.0	-41.54	284.54	3.73	-37.81
CCC1(C)C=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690030	0	40	-1.0	-42.64	309.71	5.29	-37.35
CCC1(C)C=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690030	1	40	-1.0	-42.65	309.77	5.30	-37.35
O=C(C[C@@H]1CCC[C@H]1O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690031	0	40	-1.0	-44.62	309.54	1.75	-42.87
O=C(C[C@@H]1CCC[C@H]1O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690031	1	40	-1.0	-44.66	309.60	1.77	-42.89
O=C(C[C@@H]1COC[C@H]1O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690032	0	38	-1.0	-46.49	300.04	-0.83	-47.32
O=C(C[C@@H]1COC[C@H]1O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690032	1	38	-1.0	-46.53	300.09	-0.81	-47.34
C#CC[C@]1(O)C[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690033	0	39	-1.0	-46.66	314.83	3.49	-43.17
C#CC[C@]1(O)C[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690033	1	39	-1.0	-46.68	314.88	3.51	-43.17
O=C(CC1CCC(=O)C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690034	0	38	-1.0	-46.88	300.73	4.22	-42.66
O=C(CC1CCC(=O)C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690034	1	38	-1.0	-46.87	300.79	4.24	-42.63
CC1(C)CC(O)(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690035	0	40	-1.0	-40.44	306.81	1.87	-38.57
CC1(C)CC(O)(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690035	1	40	-1.0	-40.46	306.87	1.88	-38.58
CCC(C(=O)N1CCC(C2=N[N-]N=N2)CC1)N1C=CN=C1	REAL250004690036	0	39	-1.0	-46.51	313.30	5.21	-41.30
CCC(C(=O)N1CCC(C2=NN=N[N-]2)CC1)N1C=CN=C1	REAL250004690036	1	39	-1.0	-46.53	313.35	5.23	-41.30
CCC(F)(F)CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690037	0	35	-1.0	-47.31	286.45	4.14	-43.17
CCC(F)(F)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690037	1	35	-1.0	-47.27	286.51	4.15	-43.12
O=C(C1CCC2(C1)N=N2)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690038	0	36	-1.0	-44.10	290.14	-1.01	-45.11
O=C(C1CCC2(C1)N=N2)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690038	1	36	-1.0	-44.10	290.20	-0.99	-45.09
O=C(C1=CN=C2OC=CC2=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690039	0	35	-1.0	-45.16	292.78	1.67	-43.49
O=C(C1=CN=C2OC=CC2=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690039	1	35	-1.0	-45.14	292.72	1.65	-43.49
C=CCC(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690040	0	42	-1.0	-40.96	317.04	5.47	-35.49
C=CCC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690040	1	42	-1.0	-41.01	317.10	5.48	-35.53
CCC(CC(=O)N1CCC(C2=N[N-]N=N2)CC1)OC	REAL250004690041	0	39	-1.0	-43.58	303.28	3.71	-39.87
CCC(CC(=O)N1CCC(C2=NN=N[N-]2)CC1)OC	REAL250004690041	1	39	-1.0	-43.57	303.34	3.73	-39.84
CCC(CC(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CCC1	REAL250004690042	0	45	-1.0	-40.92	332.89	6.40	-34.52
CCC(CC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCC1	REAL250004690042	1	45	-1.0	-40.88	332.94	6.42	-34.46
CC1=NC=CC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690043	0	39	-1.0	-43.97	316.22	4.68	-39.29
CC1=NC=CC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690043	1	39	-1.0	-43.96	316.28	4.70	-39.26
CC1=CN=CC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690044	0	39	-1.0	-43.44	316.37	4.71	-38.73
CC1=CN=CC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690044	1	39	-1.0	-43.43	316.43	4.72	-38.71
O=C(C1CC2CCC(C2)C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690045	0	43	-1.0	-41.43	311.97	5.64	-35.79
O=C(C1CC2CCC(C2)C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690045	1	43	-1.0	-41.48	312.02	5.66	-35.82
CC1(C)C(=O)CC1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690046	0	38	-1.0	-41.17	296.93	3.64	-37.53
CC1(C)C(=O)CC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690046	1	38	-1.0	-41.19	296.99	3.65	-37.54
CC(C)[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690047	0	39	-1.0	-41.90	306.26	5.19	-36.71
CC(C)[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690047	1	39	-1.0	-41.91	306.32	5.21	-36.70
CCCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)OC=N1	REAL250004690048	0	38	-1.0	-42.71	307.41	1.65	-41.06
CCCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)OC=N1	REAL250004690048	1	38	-1.0	-42.75	307.47	1.67	-41.08
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CC(C)(CC#N)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690073	1	36	-1.0	-40.94	280.71	3.32	-37.62
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COC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1C	REAL250004690075	1	39	-1.0	-43.96	314.89	4.12	-39.84
CC1(CCC(=O)N2CCC(C3=N[N-]N=N3)CC2)N=N1	REAL250004690076	0	35	-1.0	-40.43	288.37	-0.89	-41.32
CC1(CCC(=O)N2CCC(C3=NN=N[N-]3)CC2)N=N1	REAL250004690076	1	35	-1.0	-40.48	288.43	-0.87	-41.35
CC(C)(C)OC(=O)CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690077	0	41	-1.0	-47.94	321.55	5.40	-42.54
CC(C)(C)OC(=O)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690077	1	41	-1.0	-47.98	321.61	5.42	-42.56
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CC(C)(C)C(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690079	0	43	-1.0	-41.90	336.76	4.99	-36.91
CC(C)(C)C(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690079	1	43	-1.0	-41.95	336.82	5.01	-36.94
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C#CCC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CCCO1	REAL250004690081	0	39	-1.0	-44.52	303.44	4.20	-40.32
C#CCC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CCCO1	REAL250004690081	1	39	-1.0	-44.56	303.50	4.22	-40.34
CC1=NC(C#N)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690082	0	36	-1.0	-44.38	304.04	3.54	-40.84
CC1=NC(C#N)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690082	1	36	-1.0	-44.36	304.09	3.56	-40.80
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O=C(C1=CC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690085	0	38	-1.0	-43.09	304.82	6.23	-36.86
O=C(C1=CC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690085	1	38	-1.0	-43.10	304.88	6.25	-36.85
CC12CC(C(=O)N3CCC(C4=N[N-]N=N4)CC3)(C1)OC2	REAL250004690086	0	38	-1.0	-40.54	297.91	3.22	-37.32
CC12CC(C(=O)N3CCC(C4=NN=N[N-]4)CC3)(C1)OC2	REAL250004690086	1	38	-1.0	-40.55	297.97	3.24	-37.31
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O=C(N1CCC(C2=NN=N[N-]2)CC1)C1(C2CC2)CCCO1	REAL250004690087	1	41	-1.0	-43.06	309.46	4.77	-38.29
CC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004690088	0	35	-1.0	-44.35	285.89	4.20	-40.15
CC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004690088	1	35	-1.0	-44.36	285.95	4.22	-40.14
CC1(F)CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690089	0	36	-1.0	-44.53	286.65	4.33	-40.20
CC1(F)CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690089	1	36	-1.0	-44.51	286.71	4.34	-40.17
CCSCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690090	0	33	-1.0	-43.78	279.22	3.85	-39.93
CCSCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690090	1	33	-1.0	-43.76	279.28	3.86	-39.90
C=CCC(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690091	0	45	-1.0	-41.02	340.07	6.04	-34.98
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CC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)O1	REAL250004690092	0	37	-1.0	-44.36	288.21	3.67	-40.69
CC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)O1	REAL250004690092	1	37	-1.0	-44.37	288.27	3.69	-40.68
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CC1OC2(C)CC1(C(=O)N1CCC(C3=N[N-]N=N3)CC1)C2	REAL250004690094	0	41	-1.0	-41.23	313.34	3.23	-38.00
CC1OC2(C)CC1(C(=O)N1CCC(C3=NN=N[N-]3)CC1)C2	REAL250004690094	1	41	-1.0	-41.28	313.40	3.24	-38.04
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O=C(N1CCC(C2=NN=N[N-]2)CC1)C12COC(C=CC1)C2	REAL250004690095	1	39	-1.0	-42.64	293.31	2.99	-39.65
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C[C@@H]1C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)C[C@H](C)O1	REAL250004690096	1	43	-1.0	-42.85	329.35	4.06	-38.79
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CC12CCC(C(=O)N3CCC(C4=N[N-]N=N4)CC3)(CO1)C2	REAL250004690099	0	41	-1.0	-42.60	308.57	3.18	-39.42
CC12CCC(C(=O)N3CCC(C4=NN=N[N-]4)CC3)(CO1)C2	REAL250004690099	1	41	-1.0	-42.58	308.63	3.20	-39.38
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CC1(C)CC1(C#N)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690101	0	37	-1.0	-40.02	301.05	4.38	-35.64
CC1(C)CC1(C#N)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690101	1	37	-1.0	-40.03	301.11	4.40	-35.63
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CC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)N=N1	REAL250004690132	1	34	-1.0	-49.62	287.05	1.47	-48.15
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C#CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004690134	0	35	-1.0	-46.16	297.12	5.60	-40.56
C#CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004690134	1	35	-1.0	-46.17	297.18	5.62	-40.55
CCN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1C	REAL250004690135	0	39	-1.0	-45.64	313.67	4.16	-41.48
CCN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1C	REAL250004690135	1	39	-1.0	-45.60	313.72	4.18	-41.42
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CCCN1C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690136	1	40	-1.0	-43.84	315.46	5.52	-38.32
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O=C(CC1CC2CC2C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690137	1	40	-1.0	-42.23	308.62	5.88	-36.35
O=C(C1=CCCOC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690138	0	35	-1.0	-42.54	281.62	2.40	-40.14
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CCC1=NON=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690139	0	34	-1.0	-38.29	281.75	3.02	-35.27
CCC1=NON=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690139	1	34	-1.0	-38.28	281.80	3.03	-35.25
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O=C(C1=CN2N=NC=C2C=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690140	1	35	-1.0	-44.46	296.54	3.06	-41.40
O=C(C1=CN(CCO)N=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690141	0	36	-1.0	-45.28	301.03	-1.15	-46.43
O=C(C1=CN(CCO)N=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690141	1	36	-1.0	-45.32	300.97	-1.16	-46.48
O=C(CC1CC2(CCC2)C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690142	0	43	-1.0	-42.15	331.35	6.40	-35.75
O=C(CC1CC2(CCC2)C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690142	1	43	-1.0	-42.17	331.41	6.41	-35.76
O=C(C1=NOC(CF)=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690143	0	32	-1.0	-42.93	274.14	3.25	-39.68
O=C(C1=NOC(CF)=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690143	1	32	-1.0	-42.95	274.20	3.27	-39.68
O=C(C1=CC=CC2=NON=C21)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690144	0	34	-1.0	-53.39	288.34	3.36	-50.03
O=C(C1=CC=CC2=NON=C21)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690144	1	34	-1.0	-53.37	288.28	3.35	-50.02
CN1C=C(OCC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004690145	0	37	-1.0	-48.10	308.46	3.17	-44.93
CN1C=C(OCC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004690145	1	37	-1.0	-48.07	308.41	3.16	-44.91
C=CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CCC1	REAL250004690146	0	37	-1.0	-41.74	281.99	4.77	-36.97
C=CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CCC1	REAL250004690146	1	37	-1.0	-41.77	282.05	4.79	-36.98
O=C(N1CCC(C2=N[N-]N=N2)CC1)C12CCC(C1)OC2	REAL250004690147	0	38	-1.0	-40.56	287.36	2.58	-37.98
O=C(N1CCC(C2=NN=N[N-]2)CC1)C12CCC(C1)OC2	REAL250004690147	1	38	-1.0	-40.56	287.41	2.59	-37.97
CCC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004690148	0	35	-1.0	-40.62	289.36	3.39	-37.23
CCC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004690148	1	35	-1.0	-40.71	289.42	3.40	-37.31
CC(C)[C@@H]1CCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690149	0	45	-1.0	-41.42	332.52	5.91	-35.51
CC(C)[C@@H]1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690149	1	45	-1.0	-41.41	332.58	5.93	-35.48
C[C@@H]1C[C@]2(C(=O)N3CCC(C4=N[N-]N=N4)CC3)C[C@H]12	REAL250004690150	0	37	-1.0	-41.91	290.53	4.90	-37.01
C[C@@H]1C[C@]2(C(=O)N3CCC(C4=NN=N[N-]4)CC3)C[C@H]12	REAL250004690150	1	37	-1.0	-41.87	290.58	4.90	-36.97
O=C(C=CC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690151	0	36	-1.0	-43.54	298.54	4.19	-39.35
O=C(C=CC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690151	1	36	-1.0	-43.57	298.60	4.21	-39.36
O=C(C1CC2=CC=CN=C2C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690152	0	39	-1.0	-43.26	308.49	4.56	-38.70
O=C(C1CC2=CC=CN=C2C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690152	1	39	-1.0	-43.26	308.54	4.58	-38.68
O=C(C1CC(C2CC2)=NO1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690153	0	38	-1.0	-49.37	307.94	4.57	-44.80
O=C(C1CC(C2CC2)=NO1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690153	1	38	-1.0	-49.40	307.99	4.58	-44.82
O=C(C1COC(=O)O1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690154	0	31	-1.0	-51.23	260.30	2.78	-48.45
O=C(C1COC(=O)O1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690154	1	31	-1.0	-51.23	260.36	2.79	-48.44
CC(C(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CCOC1	REAL250004690155	0	40	-1.0	-41.97	306.41	2.82	-39.15
CC(C(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCOC1	REAL250004690155	1	40	-1.0	-41.98	306.47	2.83	-39.15
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690156	0	37	-1.0	-41.31	282.84	4.83	-36.48
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690156	1	37	-1.0	-41.34	282.90	4.85	-36.49
O=C(C1COC2COCC21)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690157	0	39	-1.0	-48.09	294.90	2.50	-45.59
O=C(C1COC2COCC21)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690157	1	39	-1.0	-48.11	294.97	2.51	-45.60
CC1CCOC1CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690158	0	40	-1.0	-44.19	306.64	3.72	-40.47
CC1CCOC1CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690158	1	40	-1.0	-44.18	306.70	3.73	-40.45
C=C1CC2(C1)CC(C(=O)N1CCC(C3=N[N-]N=N3)CC1)C2	REAL250004690159	0	41	-1.0	-41.15	323.38	6.11	-35.04
C=C1CC2(C1)CC(C(=O)N1CCC(C3=NN=N[N-]3)CC1)C2	REAL250004690159	1	41	-1.0	-41.17	323.44	6.12	-35.05
O=C(C1CCC2C1C2(F)F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690160	0	37	-1.0	-43.25	299.84	5.13	-38.12
O=C(C1CCC2C1C2(F)F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690160	1	37	-1.0	-43.25	299.89	5.14	-38.11
O=C(CC12CCC(CC1)C2)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690161	0	43	-1.0	-41.91	318.36	6.03	-35.88
O=C(CC12CCC(CC1)C2)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690161	1	43	-1.0	-41.93	318.41	6.05	-35.88
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004690162	0	34	-1.0	-43.84	276.02	3.33	-40.51
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004690162	1	34	-1.0	-43.89	276.07	3.35	-40.54
CCCOCCCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690163	0	42	-1.0	-44.13	333.21	4.08	-40.05
CCCOCCCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690163	1	42	-1.0	-44.10	333.27	4.10	-40.00
O=C(C1=CN2C=NN=C2C=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690164	0	34	-1.0	-44.48	287.15	4.68	-39.80
O=C(C1=CN2C=NN=C2C=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690164	1	34	-1.0	-44.48	287.09	4.67	-39.81
CN1N=CC(C#N)=C1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690165	0	34	-1.0	-40.71	297.90	2.55	-38.16
CN1N=CC(C#N)=C1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690165	1	34	-1.0	-40.66	297.84	2.54	-38.12
CC(C)C(C)C(C)CC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690166	0	47	-1.0	-41.15	339.61	5.98	-35.17
CC(C)C(C)C(C)CC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690166	1	47	-1.0	-41.15	339.67	5.99	-35.16
CO[C@@H]1C[C@@]2(C(=O)N3CCC(C4=N[N-]N=N4)CC3)C[C@@H]12	REAL250004690167	0	38	-1.0	-44.46	304.76	3.27	-41.19
CO[C@@H]1C[C@@]2(C(=O)N3CCC(C4=NN=N[N-]4)CC3)C[C@@H]12	REAL250004690167	1	38	-1.0	-44.44	304.81	3.29	-41.15
CC1(C)CCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CO1	REAL250004690168	0	43	-1.0	-41.16	321.02	3.68	-37.48
CC1(C)CCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CO1	REAL250004690168	1	43	-1.0	-41.21	321.08	3.69	-37.52
O=C(N1CCC(C2=N[N-]N=N2)CC1)C12CCCC1C2(F)F	REAL250004690169	0	37	-1.0	-44.15	297.87	4.85	-39.30
O=C(N1CCC(C2=NN=N[N-]2)CC1)C12CCCC1C2(F)F	REAL250004690169	1	37	-1.0	-44.18	297.92	4.87	-39.31
O=C(C1=C(C2CC2)C=CO1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690170	0	37	-1.0	-43.16	299.10	4.82	-38.34
O=C(C1=C(C2CC2)C=CO1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690170	1	37	-1.0	-43.15	299.16	4.84	-38.31
CC1(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)CCCO1	REAL250004690171	0	40	-1.0	-43.40	301.94	4.21	-39.19
CC1(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)CCCO1	REAL250004690171	1	40	-1.0	-43.41	302.00	4.23	-39.18
O=C(C1=NC2=CC=CNC2=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690172	0	36	-1.0	-59.52	296.79	3.42	-56.10
O=C(C1=NC2=CC=CNC2=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690172	1	36	-1.0	-59.55	296.84	3.44	-56.11
O=C(C1C2C3CC1C(=O)C32)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690173	0	37	-1.0	-42.12	291.96	4.31	-37.81
O=C(C1C2C3CC1C(=O)C32)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690173	1	37	-1.0	-42.14	292.02	4.33	-37.81
O=C(C1=CC=CN2N=NC=C12)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690174	0	35	-1.0	-45.06	296.69	3.12	-41.94
O=C(C1=CC=CN2N=NC=C12)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690174	1	35	-1.0	-45.03	296.63	3.10	-41.93
COCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)N1	REAL250004690175	0	38	-1.0	-44.57	308.53	2.47	-42.10
COCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)N1	REAL250004690175	1	38	-1.0	-44.59	308.58	2.48	-42.11
O=C(CC1CC2(CC2)C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690176	0	40	-1.0	-42.44	314.85	5.94	-36.50
O=C(CC1CC2(CC2)C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690176	1	40	-1.0	-42.43	314.91	5.95	-36.48
CC1=NN(C)C(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004690177	0	39	-1.0	-47.33	316.89	3.56	-43.77
CC1=NN(C)C(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004690177	1	39	-1.0	-47.31	316.94	3.57	-43.74
CCC(C)CC(C)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690178	0	44	-1.0	-41.15	326.50	5.42	-35.73
CCC(C)CC(C)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690178	1	44	-1.0	-41.19	326.56	5.44	-35.75
O=C(N1CCC(C2=N[N-]N=N2)CC1)C12CCC(F)(CC1)C2	REAL250004690179	0	40	-1.0	-42.36	302.20	5.00	-37.36
O=C(N1CCC(C2=NN=N[N-]2)CC1)C12CCC(F)(CC1)C2	REAL250004690179	1	40	-1.0	-42.36	302.26	5.01	-37.35
CC1(C)CC2(CC2C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690180	0	43	-1.0	-41.97	332.40	6.25	-35.72
CC1(C)CC2(CC2C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690180	1	43	-1.0	-41.99	332.45	6.27	-35.72
O=C(C1CCCC12CCC2)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690181	0	43	-1.0	-41.53	314.12	5.65	-35.88
O=C(C1CCCC12CCC2)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690181	1	43	-1.0	-41.53	314.18	5.67	-35.86
C=C1CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)(C(F)F)C1	REAL250004690182	0	37	-1.0	-40.65	299.27	4.57	-36.08
C=C1CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)(C(F)F)C1	REAL250004690182	1	37	-1.0	-40.64	299.33	4.59	-36.05
O=C([C@H]1CC1(F)F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690183	0	30	-1.0	-43.37	256.12	3.40	-39.97
O=C([C@H]1CC1(F)F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690183	1	30	-1.0	-43.45	256.17	3.42	-40.03
CC12CC(CC(=O)N3CCC(C4=N[N-]N=N4)CC3)(C1)CO2	REAL250004690184	0	41	-1.0	-44.57	317.56	3.67	-40.90
CC12CC(CC(=O)N3CCC(C4=NN=N[N-]4)CC3)(C1)CO2	REAL250004690184	1	41	-1.0	-44.60	317.62	3.68	-40.92
C[C@@H]1C[C@@]2(C(=O)N3CCC(C4=N[N-]N=N4)CC3)C[C@@H]12	REAL250004690185	0	37	-1.0	-42.19	292.28	4.94	-37.25
C[C@@H]1C[C@@]2(C(=O)N3CCC(C4=NN=N[N-]4)CC3)C[C@@H]12	REAL250004690185	1	37	-1.0	-42.19	292.33	4.96	-37.23
CC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1C#N	REAL250004690186	0	36	-1.0	-41.74	305.56	3.53	-38.21
CC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1C#N	REAL250004690186	1	36	-1.0	-41.77	305.62	3.55	-38.22
O=C([C@@H]1CCC(=O)O1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690187	0	33	-1.0	-52.53	269.91	3.64	-48.89
O=C([C@@H]1CCC(=O)O1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690187	1	33	-1.0	-52.58	269.97	3.66	-48.92
O=C(C(F)C1CCC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690188	0	36	-1.0	-42.58	285.44	4.48	-38.10
O=C(C(F)C1CCC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690188	1	36	-1.0	-42.57	285.50	4.49	-38.08
O=C(C(F)C1CCOC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690189	0	37	-1.0	-45.22	290.94	2.54	-42.68
O=C(C(F)C1CCOC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690189	1	37	-1.0	-45.21	291.00	2.56	-42.65
CCC1(C)CCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)O1	REAL250004690190	0	43	-1.0	-43.96	326.44	4.96	-39.00
CCC1(C)CCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)O1	REAL250004690190	1	43	-1.0	-43.94	326.49	4.98	-38.96
O=C(C1CC2(CCC2)CO1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690191	0	41	-1.0	-44.65	313.90	4.63	-40.02
O=C(C1CC2(CCC2)CO1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690191	1	41	-1.0	-44.67	313.96	4.65	-40.02
O=C(C1CC2(CC(F)C2)C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690192	0	40	-1.0	-42.35	315.82	5.63	-36.72
O=C(C1CC2(CC(F)C2)C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690192	1	40	-1.0	-42.30	315.88	5.64	-36.66
O=C(C1=CC2=CN=NN2C=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690193	0	35	-1.0	-44.63	296.14	3.21	-41.42
O=C(C1=CC2=CN=NN2C=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690193	1	35	-1.0	-44.61	296.08	3.19	-41.42
O=C(N1CCC(C2=N[N-]N=N2)CC1)C12CC(C1)OC2	REAL250004690194	0	35	-1.0	-40.73	273.24	2.00	-38.73
O=C(N1CCC(C2=NN=N[N-]2)CC1)C12CC(C1)OC2	REAL250004690194	1	35	-1.0	-40.74	273.30	2.02	-38.72
[N-]=[N+]=NC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004690195	0	34	-1.0	-40.93	292.55	0.38	-40.55
[N-]=[N+]=NC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004690195	1	34	-1.0	-40.94	292.61	0.40	-40.54
[N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690196	0	35	-1.0	-41.18	290.59	0.32	-40.86
[N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690196	1	35	-1.0	-41.21	290.65	0.33	-40.88
[N-]=[N+]=NC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690197	0	38	-1.0	-42.62	307.13	0.90	-41.72
[N-]=[N+]=NC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690197	1	38	-1.0	-42.67	307.19	0.92	-41.75
COC1=CN=NC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004690198	0	35	-1.0	-43.75	289.29	1.39	-42.36
COC1=CN=NC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004690198	1	35	-1.0	-43.74	289.23	1.38	-42.36
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690199	0	36	-1.0	-42.58	297.88	4.75	-37.83
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690199	1	36	-1.0	-42.58	297.94	4.76	-37.82
CC1CC(=O)NCC1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690200	0	40	-1.0	-43.30	309.55	1.43	-41.87
CC1CC(=O)NCC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690200	1	40	-1.0	-43.32	309.61	1.45	-41.87
CC1(C)C(C)(C)C1(F)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690201	0	42	-1.0	-42.34	315.61	4.97	-37.37
CC1(C)C(C)(C)C1(F)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690201	1	42	-1.0	-42.35	315.67	4.99	-37.36
COC1(C#N)CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690202	0	38	-1.0	-44.37	311.31	2.76	-41.61
COC1(C#N)CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690202	1	38	-1.0	-44.30	311.37	2.78	-41.52
C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690203	0	37	-1.0	-44.21	280.73	2.13	-42.08
C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690203	1	37	-1.0	-44.21	280.79	2.15	-42.06
CC1(C)CC(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)CO1	REAL250004690204	0	43	-1.0	-43.75	330.79	4.03	-39.72
CC1(C)CC(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)CO1	REAL250004690204	1	43	-1.0	-43.76	330.84	4.05	-39.71
O=C(C1CCCCC(=O)C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690205	0	41	-1.0	-42.93	313.47	4.52	-38.41
O=C(C1CCCCC(=O)C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690205	1	41	-1.0	-42.99	313.53	4.53	-38.46
O=C(C1CCC2(CCC2)O1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690206	0	41	-1.0	-45.99	315.50	4.81	-41.18
O=C(C1CCC2(CCC2)O1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690206	1	41	-1.0	-45.99	315.56	4.82	-41.17
O=C(C1=CC=CC2=C1COC2)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690207	0	38	-1.0	-45.16	306.37	3.74	-41.42
O=C(C1=CC=CC2=C1COC2)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690207	1	38	-1.0	-45.14	306.42	3.76	-41.38
CC1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004690208	0	45	-1.0	-40.86	322.74	5.71	-35.15
CC1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004690208	1	45	-1.0	-40.86	322.80	5.73	-35.13
O=C([C@@H]1CC1(F)F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690209	0	30	-1.0	-43.42	256.17	3.42	-40.00
O=C([C@@H]1CC1(F)F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690209	1	30	-1.0	-43.46	256.22	3.44	-40.02
O=C([C@@H]1C[C@@H]1C(F)F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690210	0	33	-1.0	-46.53	267.59	4.13	-42.40
O=C([C@@H]1C[C@@H]1C(F)F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690210	1	33	-1.0	-46.56	267.65	4.15	-42.41
O=C(C1=NC2=NC=CN2C=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690211	0	35	-1.0	-49.36	291.03	6.45	-42.91
O=C(C1=NC2=NC=CN2C=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690211	1	35	-1.0	-49.32	290.97	6.43	-42.89
CC1=C(Cl)C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=NN1	REAL250004690212	0	33	-1.0	-44.80	286.43	2.53	-42.27
CC1=C(Cl)C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=NN1	REAL250004690212	1	33	-1.0	-44.78	286.48	2.54	-42.24
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)CC2)CC(=O)C1	REAL250004690213	0	33	-1.0	-40.18	279.47	2.58	-37.60
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)CC2)CC(=O)C1	REAL250004690213	1	33	-1.0	-40.18	279.53	2.60	-37.58
CC12CC(C(=O)N3CCC(C4=N[N-]N=N4)CC3)(C1)CCO2	REAL250004690214	0	41	-1.0	-40.52	308.07	3.20	-37.32
CC12CC(C(=O)N3CCC(C4=NN=N[N-]4)CC3)(C1)CCO2	REAL250004690214	1	41	-1.0	-40.50	308.13	3.22	-37.28
[N-]=[N+]=N[C@@H]1C[C@@]2(C(=O)N3CCC(C4=N[N-]N=N4)CC3)C[C@@H]12	REAL250004690215	0	36	-1.0	-45.18	300.90	0.91	-44.27
[N-]=[N+]=N[C@@H]1C[C@@]2(C(=O)N3CCC(C4=NN=N[N-]4)CC3)C[C@@H]12	REAL250004690215	1	36	-1.0	-45.20	300.96	0.92	-44.28
CC(C)C1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004690216	0	40	-1.0	-46.18	318.53	4.42	-41.76
CC(C)C1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004690216	1	40	-1.0	-46.17	318.58	4.44	-41.73
CC(C)(C#N)CCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690217	0	39	-1.0	-47.57	310.66	4.55	-43.02
CC(C)(C#N)CCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690217	1	39	-1.0	-47.60	310.72	4.57	-43.03
[N-]=[N+]=NC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004690218	0	35	-1.0	-43.10	297.44	2.12	-40.98
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[N-]=[N+]=NCCCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690220	1	34	-1.0	-44.59	286.38	-0.09	-44.68
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CCOCC(N=[N+]=[N-])C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690221	1	38	-1.0	-40.21	316.98	-1.02	-41.23
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CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)SN=C1	REAL250004690245	0	32	-1.0	-41.22	274.91	2.80	-38.42
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)SN=C1	REAL250004690245	1	32	-1.0	-41.23	274.85	2.78	-38.45
CC(C)(CCC#N)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690246	0	39	-1.0	-47.88	299.01	4.09	-43.79
CC(C)(CCC#N)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690246	1	39	-1.0	-47.90	299.06	4.10	-43.80
CC(C)(F)C(C)(F)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690247	0	38	-1.0	-42.02	292.05	4.05	-37.97
CC(C)(F)C(C)(F)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690247	1	38	-1.0	-42.04	292.11	4.07	-37.97
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CC1(C)NC(=O)CC1C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690250	0	40	-1.0	-44.56	306.82	1.05	-43.51
CC1(C)NC(=O)CC1C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690250	1	40	-1.0	-44.60	306.88	1.07	-43.53
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CC1CC(CC(=O)N2CCC(C3=N[N-]N=N3)CC2)C(C)O1	REAL250004690252	0	43	-1.0	-42.66	331.16	4.05	-38.61
CC1CC(CC(=O)N2CCC(C3=NN=N[N-]3)CC2)C(C)O1	REAL250004690252	1	43	-1.0	-42.67	331.22	4.06	-38.61
O=C(C1=COC(Cl)=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690253	0	30	-1.0	-40.63	268.49	3.11	-37.52
O=C(C1=COC(Cl)=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690253	1	30	-1.0	-40.63	268.55	3.12	-37.51
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)SC(F)=C1	REAL250004690254	0	33	-1.0	-40.02	285.70	4.22	-35.80
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)SC(F)=C1	REAL250004690254	1	33	-1.0	-40.02	285.76	4.24	-35.78
CC1(C)[C@H](C(=O)N2CCC(C3=N[N-]N=N3)CC2)[C@@H]1C(F)F	REAL250004690255	0	39	-1.0	-42.91	307.00	5.12	-37.79
CC1(C)[C@H](C(=O)N2CCC(C3=NN=N[N-]3)CC2)[C@@H]1C(F)F	REAL250004690255	1	39	-1.0	-42.92	307.05	5.14	-37.78
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O=C(C1C2C3CC1CC32)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690256	1	38	-1.0	-42.23	289.52	5.33	-36.90
CC(C)CCCOCC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004690257	0	45	-1.0	-44.45	351.33	5.70	-38.75
CC(C)CCCOCC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004690257	1	45	-1.0	-44.46	351.39	5.71	-38.75
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CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=CN1C	REAL250004690259	0	37	-1.0	-45.63	295.92	4.55	-41.08
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=CN1C	REAL250004690259	1	37	-1.0	-45.63	295.98	4.56	-41.07
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CCC(NC(=O)CCC1=N[N-]N=N1)C(=O)C1=CC=CC=C1	REAL250004690316	0	37	-1.0	-40.94	308.09	3.82	-37.12
CCC(NC(=O)CCC1=NN=N[N-]1)C(=O)C1=CC=CC=C1	REAL250004690316	1	37	-1.0	-40.93	308.15	3.84	-37.09
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COC1=CC=CC(C(=O)CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004690318	0	35	-1.0	-43.40	306.65	1.88	-41.52
COC1=CC=CC(C(=O)CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004690318	1	35	-1.0	-43.41	306.71	1.90	-41.51
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CS(=O)(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690320	0	34	-1.0	-50.77	299.26	-2.10	-52.87
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O=C(C1=CC=C(Cl)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690393	1	27	-1.0	-39.54	259.44	3.35	-36.19
CC(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690394	0	39	-1.0	-43.28	310.07	5.49	-37.79
CC(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690394	1	39	-1.0	-43.33	310.15	5.50	-37.83
O=C(CC1=CC=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004690395	0	33	-1.0	-44.06	294.95	5.20	-38.86
O=C(CC1=CC=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004690395	1	33	-1.0	-44.05	295.03	5.20	-38.85
N#CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690396	0	31	-1.0	-43.89	270.90	3.95	-39.94
N#CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690396	1	31	-1.0	-43.89	270.97	3.97	-39.92
O=C(CCC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004690397	0	38	-1.0	-43.02	322.36	5.38	-37.64
O=C(CCC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004690397	1	38	-1.0	-43.01	322.44	5.40	-37.61
O=C(CC1=CC=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690398	0	33	-1.0	-44.86	287.15	4.83	-40.03
O=C(CC1=CC=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690398	1	33	-1.0	-44.88	287.22	4.85	-40.03
O=C(CC1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690399	0	39	-1.0	-42.93	300.56	5.04	-37.89
O=C(CC1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690399	1	39	-1.0	-42.95	300.64	5.05	-37.90
CC(=O)NC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690400	0	33	-1.0	-42.27	277.92	0.06	-42.21
CC(=O)NC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690400	1	33	-1.0	-42.29	277.99	0.08	-42.21
CC(NC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690401	0	32	-1.0	-42.99	271.14	-2.71	-45.70
CC(NC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690401	1	32	-1.0	-43.00	271.21	-2.70	-45.70
CCOC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690402	0	37	-1.0	-43.95	301.30	3.78	-40.17
CCOC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690402	1	37	-1.0	-43.98	301.37	3.79	-40.19
O=C(C1=CC2=CC=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690403	0	33	-1.0	-41.75	284.28	4.48	-37.27
O=C(C1=CC2=CC=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690403	1	33	-1.0	-41.77	284.35	4.49	-37.28
O=C(C1=NNC(=O)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690404	0	29	-1.0	-40.93	254.35	-0.28	-41.21
O=C(C1=NNC(=O)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690404	1	29	-1.0	-40.95	254.42	-0.27	-41.22
O=C(CC1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690405	0	33	-1.0	-44.59	287.13	4.84	-39.75
O=C(CC1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690405	1	33	-1.0	-44.54	287.20	4.85	-39.69
CC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690406	0	31	-1.0	-42.81	266.11	1.48	-41.33
CC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690406	1	31	-1.0	-42.85	266.19	1.49	-41.36
O=C(C1=CC=C(F)C=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690407	0	30	-1.0	-43.48	266.20	3.85	-39.63
O=C(C1=CC=C(F)C=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690407	1	30	-1.0	-43.51	266.28	3.86	-39.65
O=C(CC1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690408	0	30	-1.0	-43.79	270.72	3.70	-40.09
O=C(CC1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690408	1	30	-1.0	-43.83	270.79	3.71	-40.12
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690409	0	33	-1.0	-44.02	271.45	4.23	-39.79
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690409	1	33	-1.0	-44.01	271.52	4.25	-39.76
O=C(COC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690410	0	34	-1.0	-46.88	289.65	4.68	-42.20
O=C(COC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690410	1	34	-1.0	-46.89	289.72	4.69	-42.20
O=C(C1=CC2=CC=CC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690411	0	36	-1.0	-44.57	296.17	5.79	-38.78
O=C(C1=CC2=CC=CC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690411	1	36	-1.0	-44.60	296.25	5.80	-38.80
COC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690412	0	34	-1.0	-47.13	282.65	3.84	-43.29
COC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690412	1	34	-1.0	-47.16	282.73	3.85	-43.31
O=C(C1=NC2=CC=CC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690413	0	35	-1.0	-44.05	295.96	4.89	-39.16
O=C(C1=NC2=CC=CC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690413	1	35	-1.0	-44.03	295.89	4.88	-39.15
CC(C)(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690414	0	42	-1.0	-43.31	326.16	5.88	-37.43
CC(C)(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690414	1	42	-1.0	-43.30	326.23	5.89	-37.41
O=C(C1=CC=C([N+](=O)[O-])C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690415	0	32	-1.0	-42.41	278.23	4.23	-38.18
O=C(C1=CC=C([N+](=O)[O-])C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690415	1	32	-1.0	-42.44	278.30	4.24	-38.20
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004690416	0	30	-1.0	-41.76	259.28	3.40	-38.36
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004690416	1	30	-1.0	-41.74	259.35	3.42	-38.32
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690417	0	30	-1.0	-42.19	264.17	3.54	-38.65
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690417	1	30	-1.0	-42.18	264.24	3.54	-38.64
O=C(C1=CC=CC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690418	0	30	-1.0	-41.49	266.78	4.08	-37.41
O=C(C1=CC=CC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690418	1	30	-1.0	-41.52	266.85	4.09	-37.43
O=C(C=CC1=CC=CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690419	0	31	-1.0	-43.83	272.43	3.43	-40.40
O=C(C=CC1=CC=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690419	1	31	-1.0	-43.82	272.51	3.44	-40.38
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690420	0	34	-1.0	-44.27	279.45	2.85	-41.42
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690420	1	34	-1.0	-44.28	279.52	2.87	-41.41
O=C(C1=CC=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690421	0	30	-1.0	-46.75	259.82	3.78	-42.97
O=C(C1=CC=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690421	1	30	-1.0	-46.75	259.90	3.79	-42.96
O=C(C1CCC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690422	0	31	-1.0	-50.08	262.20	-0.41	-50.49
O=C(C1CCC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690422	1	31	-1.0	-50.12	262.28	-0.39	-50.51
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690423	0	36	-1.0	-43.71	292.93	5.00	-38.71
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690423	1	36	-1.0	-43.70	293.01	5.01	-38.69
COC1=CC=CC(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690424	0	38	-1.0	-45.59	319.37	4.54	-41.05
COC1=CC=CC(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690424	1	38	-1.0	-45.56	319.45	4.54	-41.02
O=C(C1=NNC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690425	0	33	-1.0	-45.32	281.97	2.86	-42.46
O=C(C1=NNC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690425	1	33	-1.0	-45.29	282.04	2.87	-42.42
COC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690426	0	34	-1.0	-43.49	279.53	2.86	-40.63
COC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690426	1	34	-1.0	-43.49	279.60	2.87	-40.62
COC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690427	0	37	-1.0	-45.75	310.24	4.06	-41.69
COC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690427	1	37	-1.0	-45.77	310.31	4.08	-41.69
COC1=CC=CC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690428	0	38	-1.0	-47.20	318.25	4.61	-42.59
COC1=CC=CC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690428	1	38	-1.0	-47.20	318.32	4.61	-42.59
O=C(C1=CC=C[N+]([O-])=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690429	0	30	-1.0	-57.75	257.11	2.19	-55.56
O=C(C1=CC=C[N+]([O-])=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690429	1	30	-1.0	-57.80	257.18	2.20	-55.60
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004690430	0	36	-1.0	-43.12	293.65	4.98	-38.14
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004690430	1	36	-1.0	-43.08	293.72	4.98	-38.10
O=C(C1=CC=C2OCOC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690431	0	33	-1.0	-42.39	275.92	2.23	-40.16
O=C(C1=CC=C2OCOC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690431	1	33	-1.0	-42.37	276.00	2.24	-40.13
O=C(C1=CC=C(Cl)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690432	0	29	-1.0	-42.66	261.76	2.25	-40.41
O=C(C1=CC=C(Cl)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690432	1	29	-1.0	-42.63	261.69	2.25	-40.38
N#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690433	0	31	-1.0	-44.06	270.85	3.95	-40.11
N#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690433	1	31	-1.0	-44.08	270.92	3.96	-40.12
CC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690434	0	33	-1.0	-42.72	272.16	4.34	-38.38
CC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690434	1	33	-1.0	-42.74	272.24	4.35	-38.39
CN(C)C1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690435	0	38	-1.0	-43.93	301.13	3.95	-39.98
CN(C)C1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690435	1	38	-1.0	-43.95	301.20	3.96	-39.99
CN(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690436	0	38	-1.0	-45.41	302.30	3.98	-41.43
CN(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690436	1	38	-1.0	-45.37	302.38	4.00	-41.37
CC1=CC=C(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690437	0	36	-1.0	-43.03	293.67	4.98	-38.05
CC1=CC=C(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690437	1	36	-1.0	-43.01	293.74	4.98	-38.03
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=C1	REAL250004690438	0	36	-1.0	-43.98	292.86	4.89	-39.09
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004690438	1	36	-1.0	-43.99	292.93	4.90	-39.09
O=C(CC1=CC=C(Cl)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690439	0	33	-1.0	-43.97	297.45	5.30	-38.67
O=C(CC1=CC=C(Cl)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690439	1	33	-1.0	-43.99	297.52	5.30	-38.69
O=C(CCC1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690440	0	39	-1.0	-42.83	306.41	5.16	-37.67
O=C(CCC1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690440	1	39	-1.0	-42.82	306.49	5.17	-37.65
O=C(C1=CC=CC(Cl)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690441	0	29	-1.0	-42.14	266.60	3.16	-38.98
O=C(C1=CC=CC(Cl)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690441	1	29	-1.0	-42.12	266.53	3.14	-38.98
O=C(C1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690442	0	30	-1.0	-42.00	256.31	3.62	-38.38
O=C(C1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690442	1	30	-1.0	-42.01	256.39	3.63	-38.38
O=C(C1=CC=C(Cl)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690443	0	30	-1.0	-41.82	266.64	4.08	-37.74
O=C(C1=CC=C(Cl)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690443	1	30	-1.0	-41.81	266.71	4.09	-37.72
O=C(CC1=CC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690444	0	30	-1.0	-43.95	270.95	3.89	-40.06
O=C(CC1=CC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690444	1	30	-1.0	-43.97	271.02	3.89	-40.08
CC1=NOC(C)=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690445	0	35	-1.0	-47.41	297.85	3.54	-43.87
CC1=NOC(C)=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690445	1	35	-1.0	-47.42	297.92	3.54	-43.88
O=C(C1=CC=C(F)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690446	0	30	-1.0	-43.23	262.73	3.68	-39.55
O=C(C1=CC=C(F)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690446	1	30	-1.0	-43.25	262.81	3.69	-39.56
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004690447	0	34	-1.0	-46.03	285.66	2.94	-43.09
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004690447	1	34	-1.0	-46.02	285.73	2.94	-43.08
O=C(C1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690448	0	34	-1.0	-36.44	271.88	1.76	-34.68
O=C(C1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690448	1	34	-1.0	-36.48	271.95	1.77	-34.71
O=C(CCC1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690449	0	33	-1.0	-42.20	292.10	4.51	-37.69
O=C(CCC1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690449	1	33	-1.0	-42.17	292.17	4.51	-37.66
CCC1=CC=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690450	0	40	-1.0	-43.46	332.77	6.66	-36.80
CCC1=CC=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690450	1	40	-1.0	-43.46	332.84	6.68	-36.78
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C2=CC=CC=C21	REAL250004690451	0	37	-1.0	-51.25	304.74	5.33	-45.92
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C21	REAL250004690451	1	37	-1.0	-51.28	304.81	5.35	-45.93
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)S1	REAL250004690452	0	33	-1.0	-42.61	281.11	4.20	-38.41
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004690452	1	33	-1.0	-42.65	281.19	4.20	-38.45
NC(=O)NCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690453	0	38	-1.0	-52.73	317.44	-1.11	-53.84
NC(=O)NCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690453	1	38	-1.0	-52.75	317.52	-1.10	-53.85
COCC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690454	0	37	-1.0	-45.95	305.11	3.29	-42.66
COCC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690454	1	37	-1.0	-45.93	305.18	3.29	-42.64
O=C(C1=CC2=CC=CC=C2S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690455	0	33	-1.0	-42.42	289.23	5.15	-37.27
O=C(C1=CC2=CC=CC=C2S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690455	1	33	-1.0	-42.47	289.30	5.17	-37.30
O=C(CCC1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690456	0	36	-1.0	-42.80	308.54	5.64	-37.16
O=C(CCC1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690456	1	36	-1.0	-42.77	308.61	5.65	-37.12
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004690457	0	34	-1.0	-45.18	289.21	3.09	-42.09
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004690457	1	34	-1.0	-45.19	289.29	3.09	-42.10
O=C(C1=CC(F)=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690458	0	30	-1.0	-43.71	266.23	3.85	-39.86
O=C(C1=CC(F)=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690458	1	30	-1.0	-43.68	266.30	3.85	-39.83
O=C(CCC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690459	0	35	-1.0	-43.88	297.04	3.80	-40.08
O=C(CCC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690459	1	35	-1.0	-43.90	296.97	3.79	-40.11
CC(C)(C)C(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690460	0	39	-1.0	-41.77	318.12	1.48	-40.29
CC(C)(C)C(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690460	1	39	-1.0	-41.83	318.20	1.49	-40.34
O=C(C1=CC2=CC=CC=C2N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690461	0	34	-1.0	-42.54	284.34	4.10	-38.44
O=C(C1=CC2=CC=CC=C2N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690461	1	34	-1.0	-42.55	284.41	4.12	-38.43
O=C(CN1CCCC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690462	0	34	-1.0	-51.61	285.73	2.41	-49.20
O=C(CN1CCCC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690462	1	34	-1.0	-51.62	285.81	2.43	-49.19
O=C(C1=CC=C2CCCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690463	0	40	-1.0	-44.31	312.76	6.05	-38.26
O=C(C1=CC=C2CCCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690463	1	40	-1.0	-44.29	312.83	6.07	-38.22
O=C(CC1CCS(=O)(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690464	0	36	-1.0	-55.23	303.32	0.42	-54.81
O=C(CC1CCS(=O)(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690464	1	36	-1.0	-55.20	303.39	0.44	-54.76
COC1=CC=C(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690465	0	37	-1.0	-46.76	304.04	4.49	-42.27
COC1=CC=C(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690465	1	37	-1.0	-46.71	304.11	4.50	-42.21
CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690466	0	36	-1.0	-44.40	302.14	5.44	-38.96
CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690466	1	36	-1.0	-44.41	302.22	5.45	-38.96
O=C(C1=CC=NC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690467	0	35	-1.0	-43.80	292.24	4.09	-39.71
O=C(C1=CC=NC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690467	1	35	-1.0	-43.73	292.16	4.07	-39.66
O=C(C1=CC=CC=C1[N+](=O)[O-])N1CCC(C2=N[N-]N=N2)C1	REAL250004690468	0	32	-1.0	-56.18	278.66	5.23	-50.95
O=C(C1=CC=CC=C1[N+](=O)[O-])N1CCC(C2=NN=N[N-]2)C1	REAL250004690468	1	32	-1.0	-56.19	278.74	5.25	-50.94
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SN=N1	REAL250004690469	0	31	-1.0	-38.86	272.32	1.70	-37.16
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004690469	1	31	-1.0	-38.88	272.39	1.71	-37.17
O=C(C1=CN2C=CC=CC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690470	0	33	-1.0	-46.78	283.50	4.91	-41.87
O=C(C1=CN2C=CC=CC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690470	1	33	-1.0	-46.80	283.43	4.89	-41.91
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004690471	0	33	-1.0	-44.82	276.74	4.27	-40.55
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004690471	1	33	-1.0	-44.85	276.81	4.28	-40.57
O=C(CN1CCSC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690472	0	32	-1.0	-53.07	284.60	2.09	-50.98
O=C(CN1CCSC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690472	1	32	-1.0	-53.15	284.67	2.10	-51.05
O=C(C1=CC2=C(CCC2)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690473	0	34	-1.0	-42.42	288.25	4.76	-37.66
O=C(C1=CC2=C(CCC2)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690473	1	34	-1.0	-42.42	288.32	4.77	-37.65
O=C(C1=NC2=CC=CC=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690474	0	34	-1.0	-43.06	291.06	2.93	-40.13
O=C(C1=NC2=CC=CC=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690474	1	34	-1.0	-43.07	290.99	2.91	-40.16
CC(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690475	0	34	-1.0	-52.46	286.91	3.25	-49.21
CC(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690475	1	34	-1.0	-52.46	286.98	3.26	-49.20
CC1=CC(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004690476	0	33	-1.0	-45.98	289.47	1.63	-44.35
CC1=CC(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004690476	1	33	-1.0	-45.99	289.54	1.65	-44.34
O=C(CN1C=CC(=O)NC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690477	0	33	-1.0	-55.05	289.65	0.60	-54.45
O=C(CN1C=CC(=O)NC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690477	1	33	-1.0	-55.07	289.72	0.61	-54.46
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1C	REAL250004690478	0	37	-1.0	-44.54	299.58	3.59	-40.95
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1C	REAL250004690478	1	37	-1.0	-44.52	299.65	3.61	-40.91
O=C(C1COC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690479	0	38	-1.0	-41.75	311.14	4.46	-37.29
O=C(C1COC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690479	1	38	-1.0	-41.76	311.22	4.47	-37.29
CC1=NNC(C)=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690480	0	36	-1.0	-47.77	301.07	2.29	-45.48
CC1=NNC(C)=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690480	1	36	-1.0	-47.78	301.14	2.30	-45.48
CC1=NSC(N)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690481	0	31	-1.0	-40.87	279.62	0.10	-40.77
CC1=NSC(N)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690481	1	31	-1.0	-40.91	279.69	0.10	-40.81
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)OC2=CC=CC=C21	REAL250004690482	0	36	-1.0	-42.00	302.05	5.17	-36.83
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)OC2=CC=CC=C21	REAL250004690482	1	36	-1.0	-41.99	302.13	5.18	-36.81
CNC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=NS1	REAL250004690483	0	34	-1.0	-41.29	301.52	1.13	-40.16
CNC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=NS1	REAL250004690483	1	34	-1.0	-41.24	301.59	1.14	-40.10
CC(=O)N1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004690484	0	40	-1.0	-48.22	317.25	2.99	-45.23
CC(=O)N1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004690484	1	40	-1.0	-48.17	317.32	3.00	-45.17
O=C(C1CCS(=O)(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690485	0	33	-1.0	-50.83	283.19	-0.43	-51.26
O=C(C1CCS(=O)(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690485	1	33	-1.0	-50.86	283.26	-0.42	-51.28
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690486	0	33	-1.0	-41.80	285.69	4.32	-37.48
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690486	1	33	-1.0	-41.80	285.76	4.33	-37.47
O=C(C1CC2=CC=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690487	0	35	-1.0	-47.83	291.14	4.81	-43.02
O=C(C1CC2=CC=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690487	1	35	-1.0	-47.85	291.21	4.81	-43.04
CC1=NOC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690488	0	32	-1.0	-40.48	279.42	2.90	-37.58
CC1=NOC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690488	1	32	-1.0	-40.46	279.50	2.91	-37.55
CCC1=NOC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690489	0	35	-1.0	-40.40	300.90	3.65	-36.75
CCC1=NOC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690489	1	35	-1.0	-40.41	300.98	3.65	-36.76
CC1=NOC(C(C)C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690490	0	38	-1.0	-39.84	321.14	4.29	-35.55
CC1=NOC(C(C)C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690490	1	38	-1.0	-39.86	321.21	4.29	-35.57
O=C(CCN1C(=O)CCC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690491	0	36	-1.0	-50.71	307.47	2.23	-48.48
O=C(CCN1C(=O)CCC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690491	1	36	-1.0	-50.67	307.54	2.23	-48.44
CC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690492	0	32	-1.0	-42.97	286.88	3.36	-39.61
CC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690492	1	32	-1.0	-42.96	286.95	3.37	-39.59
O=C(CCN1CCSC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690493	0	35	-1.0	-49.37	305.62	2.52	-46.85
O=C(CCN1CCSC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690493	1	35	-1.0	-49.35	305.69	2.52	-46.83
CN1CC(=O)N(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004690494	0	35	-1.0	-52.51	303.51	1.65	-50.86
CN1CC(=O)N(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004690494	1	35	-1.0	-52.53	303.59	1.66	-50.87
NC(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690495	0	32	-1.0	-53.17	274.45	-2.70	-55.87
NC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690495	1	32	-1.0	-53.19	274.52	-2.68	-55.87
O=C(CN1CSCC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690496	0	32	-1.0	-49.09	285.02	2.10	-46.99
O=C(CN1CSCC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690496	1	32	-1.0	-49.08	285.10	2.12	-46.96
O=C(CC1=NOC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690497	0	35	-1.0	-50.73	304.08	4.09	-46.64
O=C(CC1=NOC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690497	1	35	-1.0	-50.71	304.16	4.10	-46.61
CCC1=C(C)C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690498	0	36	-1.0	-42.03	304.01	4.86	-37.17
CCC1=C(C)C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690498	1	36	-1.0	-42.00	304.08	4.88	-37.12
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SN=N1	REAL250004690499	0	28	-1.0	-39.04	250.83	0.97	-38.07
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004690499	1	28	-1.0	-39.09	250.90	0.99	-38.10
CN1C=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690500	0	34	-1.0	-47.32	293.48	3.08	-44.24
CN1C=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690500	1	34	-1.0	-47.35	293.55	3.10	-44.25
CN1C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1[N+](=O)[O-]	REAL250004690501	0	33	-1.0	-42.03	281.14	4.60	-37.43
CN1C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1[N+](=O)[O-]	REAL250004690501	1	33	-1.0	-42.02	281.21	4.60	-37.42
O=C(C1=CC=NC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690502	0	29	-1.0	-43.19	262.16	2.27	-40.92
O=C(C1=CC=NC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690502	1	29	-1.0	-43.16	262.09	2.25	-40.91
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690503	0	33	-1.0	-43.20	277.17	0.32	-42.88
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690503	1	33	-1.0	-43.16	277.10	0.31	-42.85
O=C(C1=CC2=NNN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690504	0	32	-1.0	-42.35	274.12	0.97	-41.38
O=C(C1=CC2=NNN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690504	1	32	-1.0	-42.36	274.19	0.97	-41.39
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1C	REAL250004690505	0	34	-1.0	-43.55	274.70	3.61	-39.94
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1C	REAL250004690505	1	34	-1.0	-43.53	274.77	3.62	-39.91
NC(=O)N1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004690506	0	39	-1.0	-48.19	308.56	0.40	-47.79
NC(=O)N1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004690506	1	39	-1.0	-48.21	308.64	0.42	-47.79
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1=O	REAL250004690507	0	34	-1.0	-40.44	284.93	1.39	-39.05
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1=O	REAL250004690507	1	34	-1.0	-40.47	285.00	1.40	-39.07
O=C(C1=CC=C(Cl)C=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690508	0	30	-1.0	-43.29	276.52	4.30	-38.99
O=C(C1=CC=C(Cl)C=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690508	1	30	-1.0	-43.32	276.59	4.31	-39.01
O=C(CCC1=CC=CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690509	0	33	-1.0	-43.30	282.88	3.68	-39.62
O=C(CCC1=CC=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690509	1	33	-1.0	-43.30	282.96	3.70	-39.60
CC1=CC=CC2=NC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN21	REAL250004690510	0	36	-1.0	-46.56	304.04	5.40	-41.16
CC1=CC=CC2=NC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CN21	REAL250004690510	1	36	-1.0	-46.51	303.97	5.40	-41.11
O=C(C1=CC(Cl)=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690511	0	30	-1.0	-43.39	276.55	4.30	-39.09
O=C(C1=CC(Cl)=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690511	1	30	-1.0	-43.37	276.62	4.31	-39.06
CCCCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690512	0	42	-1.0	-43.57	335.93	6.56	-37.01
CCCCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690512	1	42	-1.0	-43.56	336.00	6.57	-36.99
O=C(C1=CC2=CC=CC=C2OC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690513	0	36	-1.0	-42.06	306.49	4.41	-37.65
O=C(C1=CC2=CC=CC=C2OC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690513	1	36	-1.0	-42.05	306.56	4.42	-37.63
O=C(C1=CC(Cl)=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690514	0	28	-1.0	-43.54	254.82	2.49	-41.05
O=C(C1=CC(Cl)=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690514	1	28	-1.0	-43.54	254.89	2.49	-41.05
O=C(C1=CC([N+](=O)[O-])=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690515	0	30	-1.0	-47.05	267.93	2.70	-44.35
O=C(C1=CC([N+](=O)[O-])=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690515	1	30	-1.0	-47.06	268.00	2.71	-44.35
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004690516	0	34	-1.0	-41.41	274.47	3.24	-38.17
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004690516	1	34	-1.0	-41.44	274.54	3.24	-38.20
CC1=C(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004690517	0	36	-1.0	-43.45	305.77	4.27	-39.18
CC1=C(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004690517	1	36	-1.0	-43.47	305.84	4.28	-39.19
O=C(CCOC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690518	0	37	-1.0	-43.14	310.60	4.39	-38.75
O=C(CCOC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690518	1	37	-1.0	-43.17	310.67	4.41	-38.76
CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004690519	0	36	-1.0	-42.75	289.37	4.89	-37.86
CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004690519	1	36	-1.0	-42.77	289.44	4.90	-37.87
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004690520	0	36	-1.0	-44.50	289.13	4.79	-39.71
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004690520	1	36	-1.0	-44.50	289.20	4.79	-39.71
O=C(CC1CC2CCC1C2)N1CCC(C2=N[N-]N=N2)C1	REAL250004690521	0	40	-1.0	-43.45	305.69	5.33	-38.12
O=C(CC1CC2CCC1C2)N1CCC(C2=NN=N[N-]2)C1	REAL250004690521	1	40	-1.0	-43.44	305.76	5.35	-38.09
N#CC1=CC=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690522	0	37	-1.0	-45.09	322.97	5.98	-39.11
N#CC1=CC=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690522	1	37	-1.0	-45.09	323.05	5.98	-39.11
O=C(CCCC1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690523	0	45	-1.0	-42.95	344.41	6.51	-36.44
O=C(CCCC1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690523	1	45	-1.0	-42.99	344.49	6.53	-36.46
O=C(C1=CC=CC([N+](=O)[O-])=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690524	0	32	-1.0	-42.66	278.24	4.22	-38.44
O=C(C1=CC=CC([N+](=O)[O-])=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690524	1	32	-1.0	-42.63	278.31	4.24	-38.39
CCN1C(C)=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004690525	0	40	-1.0	-45.83	316.76	5.17	-40.66
CCN1C(C)=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004690525	1	40	-1.0	-45.84	316.83	5.17	-40.67
CC1=CC=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690526	0	39	-1.0	-42.60	323.54	6.24	-36.36
CC1=CC=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690526	1	39	-1.0	-42.60	323.61	6.25	-36.35
CC(C)=CC1C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004690527	0	43	-1.0	-43.34	334.91	6.14	-37.20
CC(C)=CC1C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004690527	1	43	-1.0	-43.37	334.98	6.15	-37.22
COCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004690528	0	34	-1.0	-42.21	292.88	1.96	-40.25
COCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004690528	1	34	-1.0	-42.20	292.95	1.96	-40.24
CN1C=C(Cl)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690529	0	31	-1.0	-41.38	272.05	3.66	-37.72
CN1C=C(Cl)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690529	1	31	-1.0	-41.36	272.13	3.66	-37.70
CC1=NNC(=O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004690530	0	35	-1.0	-50.29	295.47	0.56	-49.73
CC1=NNC(=O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004690530	1	35	-1.0	-50.32	295.54	0.57	-49.75
O=C(C1=CC(F)=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690531	0	30	-1.0	-40.21	262.87	3.69	-36.52
O=C(C1=CC(F)=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690531	1	30	-1.0	-40.20	262.95	3.71	-36.49
CC1=CC2=NC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CN2C=C1	REAL250004690532	0	36	-1.0	-46.29	304.65	5.54	-40.75
CC1=CC2=NC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN2C=C1	REAL250004690532	1	36	-1.0	-46.28	304.73	5.55	-40.73
CC(=O)C1=CNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690533	0	33	-1.0	-53.72	280.68	2.39	-51.33
CC(=O)C1=CNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690533	1	33	-1.0	-53.76	280.75	2.39	-51.37
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004690534	0	33	-1.0	-42.63	274.89	3.34	-39.29
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004690534	1	33	-1.0	-42.68	274.96	3.35	-39.33
O=C(CC1=CC=C2OCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690535	0	38	-1.0	-46.33	316.63	4.61	-41.72
O=C(CC1=CC=C2OCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690535	1	38	-1.0	-46.33	316.70	4.62	-41.71
CC1=NN(C)C(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690536	0	36	-1.0	-44.18	303.54	2.81	-41.37
CC1=NN(C)C(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690536	1	36	-1.0	-44.19	303.61	2.82	-41.37
CN1C=C([N+](=O)[O-])C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690537	0	33	-1.0	-42.73	285.27	3.87	-38.86
CN1C=C([N+](=O)[O-])C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690537	1	33	-1.0	-42.81	285.34	3.88	-38.93
CC1=CC=C(F)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690538	0	33	-1.0	-41.38	278.66	4.38	-37.00
CC1=CC=C(F)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690538	1	33	-1.0	-41.35	278.73	4.38	-36.97
CCOC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690539	0	34	-1.0	-42.23	292.09	-0.23	-42.46
CCOC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690539	1	34	-1.0	-42.24	292.16	-0.22	-42.46
O=C(C1=CSC2=CC=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004690540	0	33	-1.0	-45.46	284.57	4.98	-40.48
O=C(C1=CSC2=CC=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004690540	1	33	-1.0	-45.49	284.65	4.98	-40.51
N#CC1=CC=CC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690541	0	35	-1.0	-51.71	308.72	5.46	-46.25
N#CC1=CC=CC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690541	1	35	-1.0	-51.73	308.79	5.47	-46.26
CC1=NN(C)C(Cl)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690542	0	33	-1.0	-42.41	300.55	2.71	-39.70
CC1=NN(C)C(Cl)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690542	1	33	-1.0	-42.41	300.63	2.71	-39.70
CC1=CC=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004690543	0	42	-1.0	-42.41	338.88	6.70	-35.71
CC1=CC=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004690543	1	42	-1.0	-42.45	338.95	6.72	-35.73
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004690544	0	33	-1.0	-41.57	280.73	3.67	-37.90
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004690544	1	33	-1.0	-41.59	280.80	3.68	-37.91
O=C(C1=CC=CC2=NC=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004690545	0	35	-1.0	-44.31	292.28	4.06	-40.25
O=C(C1=CC=CC2=NC=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004690545	1	35	-1.0	-44.31	292.21	4.06	-40.25
O=C(C1=CC=C(Cl)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690546	0	27	-1.0	-38.87	254.38	2.66	-36.21
O=C(C1=CC=C(Cl)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690546	1	27	-1.0	-38.86	254.45	2.68	-36.18
CCOC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690547	0	37	-1.0	-47.37	304.49	4.73	-42.64
CCOC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690547	1	37	-1.0	-47.35	304.56	4.73	-42.62
CCOC1=NC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690548	0	36	-1.0	-47.21	302.12	2.18	-45.03
CCOC1=NC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690548	1	36	-1.0	-47.22	302.04	2.17	-45.05
COC1=CC=C(F)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690549	0	34	-1.0	-45.26	289.03	3.89	-41.37
COC1=CC=C(F)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690549	1	34	-1.0	-45.22	289.10	3.90	-41.32
CCOC(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690550	0	37	-1.0	-49.46	314.21	0.42	-49.04
CCOC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690550	1	37	-1.0	-49.47	314.29	0.44	-49.03
O=C(NC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690551	0	34	-1.0	-38.80	290.22	2.27	-36.53
O=C(NC1=CC=CC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690551	1	34	-1.0	-38.79	290.30	2.29	-36.50
O=C(C1CC2CCC1C2)N1CCC(C2=N[N-]N=N2)C1	REAL250004690552	0	37	-1.0	-43.81	281.56	4.47	-39.34
O=C(C1CC2CCC1C2)N1CCC(C2=NN=N[N-]2)C1	REAL250004690552	1	37	-1.0	-43.81	281.63	4.48	-39.33
CC1=CC=C(C(=O)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690553	0	35	-1.0	-38.65	295.01	4.55	-34.10
CC1=CC=C(C(=O)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690553	1	35	-1.0	-38.64	295.08	4.55	-34.09
CCCC1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690554	0	36	-1.0	-40.67	297.42	2.62	-38.05
CCCC1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690554	1	36	-1.0	-40.70	297.49	2.63	-38.07
CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004690555	0	39	-1.0	-43.14	316.47	5.82	-37.32
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004690555	1	39	-1.0	-43.20	316.54	5.83	-37.37
O=C(CC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690556	0	32	-1.0	-45.69	275.61	3.00	-42.69
O=C(CC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690556	1	32	-1.0	-45.70	275.69	3.01	-42.69
O=C(C1=CC2=C(N1)SC=C2)N1CCC(C2=N[N-]N=N2)C1	REAL250004690557	0	31	-1.0	-41.86	274.70	3.18	-38.68
O=C(C1=CC2=C(N1)SC=C2)N1CCC(C2=NN=N[N-]2)C1	REAL250004690557	1	31	-1.0	-41.86	274.77	3.18	-38.68
CC1=CC(C)=NN1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690558	0	39	-1.0	-43.81	324.79	3.81	-40.00
CC1=CC(C)=NN1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690558	1	39	-1.0	-43.77	324.87	3.81	-39.96
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690559	0	32	-1.0	-44.68	266.59	2.42	-42.26
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690559	1	32	-1.0	-44.68	266.66	2.44	-42.24
CC(C)(C)C(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690560	0	42	-1.0	-52.06	340.25	2.15	-49.91
CC(C)(C)C(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690560	1	42	-1.0	-52.04	340.32	2.16	-49.88
CC1=CC=NC2=NC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=NN21	REAL250004690561	0	34	-1.0	-52.17	295.15	5.10	-47.07
CC1=CC=NC2=NC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=NN21	REAL250004690561	1	34	-1.0	-52.20	295.22	5.11	-47.09
CC(=O)C1=CN(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690562	0	36	-1.0	-48.11	298.71	3.60	-44.51
CC(=O)C1=CN(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690562	1	36	-1.0	-48.10	298.79	3.60	-44.50
O=C(C1=NOC(C2CC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690563	0	33	-1.0	-40.74	285.42	3.86	-36.88
O=C(C1=NOC(C2CC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690563	1	33	-1.0	-40.73	285.50	3.87	-36.86
CC1=NOC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004690564	0	34	-1.0	-43.52	293.69	1.18	-42.34
CC1=NOC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004690564	1	34	-1.0	-43.54	293.76	1.18	-42.36
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2=CC=CC=C2)CCC1	REAL250004690565	0	40	-1.0	-43.72	314.10	5.91	-37.81
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2=CC=CC=C2)CCC1	REAL250004690565	1	40	-1.0	-43.71	314.17	5.92	-37.79
CC1=C(C)SC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690566	0	33	-1.0	-42.36	283.85	4.14	-38.22
CC1=C(C)SC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690566	1	33	-1.0	-42.37	283.92	4.15	-38.22
O=C(C1=C2NN=CC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690567	0	33	-1.0	-55.80	281.53	2.48	-53.32
O=C(C1=C2NN=CC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690567	1	33	-1.0	-55.77	281.46	2.47	-53.30
O=C(C1=CC=CC2=CNN=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690567	1	33	-1.0	-55.80	281.53	2.48	-53.32
O=C(C1=CC=CC2=CNN=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690567	1	33	-1.0	-55.77	281.46	2.47	-53.30
CC1=NOC2=NC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C12	REAL250004690568	0	34	-1.0	-43.67	288.27	1.03	-42.64
CC1=NOC2=NC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C12	REAL250004690568	1	34	-1.0	-43.68	288.34	1.03	-42.65
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004690569	0	39	-1.0	-42.76	301.38	5.76	-37.00
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004690569	1	39	-1.0	-42.78	301.46	5.78	-37.00
O=C(C1=CC=NC2=NC=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690570	0	31	-1.0	-52.74	277.27	4.81	-47.93
O=C(C1=CC=NC2=NC=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690570	1	31	-1.0	-52.68	277.20	4.79	-47.89
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004690571	0	33	-1.0	-44.46	271.33	1.91	-42.55
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004690571	1	33	-1.0	-44.47	271.40	1.92	-42.55
O=C(C1CC1(Cl)Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004690572	0	27	-1.0	-41.12	263.72	3.53	-37.59
O=C(C1CC1(Cl)Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004690572	1	27	-1.0	-41.17	263.80	3.55	-37.62
CC(NC(=O)C(C)(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690573	0	42	-1.0	-41.14	336.29	2.08	-39.06
CC(NC(=O)C(C)(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690573	1	42	-1.0	-41.17	336.37	2.09	-39.08
CC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690574	0	32	-1.0	-41.78	276.41	2.25	-39.53
CC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690574	1	32	-1.0	-41.77	276.49	2.25	-39.52
CC1=NN(C)C(C)=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690575	0	39	-1.0	-48.75	322.62	3.54	-45.21
CC1=NN(C)C(C)=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690575	1	39	-1.0	-48.77	322.69	3.56	-45.21
O=C(CCN1C=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690576	0	32	-1.0	-44.11	277.96	4.18	-39.93
O=C(CCN1C=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690576	1	32	-1.0	-44.13	277.88	4.16	-39.97
O=C(CNC(=O)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690577	0	34	-1.0	-42.35	290.20	1.01	-41.34
O=C(CNC(=O)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690577	1	34	-1.0	-42.36	290.28	1.03	-41.33
O=C(C1CCCC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690578	0	40	-1.0	-44.71	317.49	6.15	-38.56
O=C(C1CCCC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690578	1	40	-1.0	-44.74	317.57	6.18	-38.56
COC1=NC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690579	0	33	-1.0	-47.06	280.25	1.26	-45.80
COC1=NC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690579	1	33	-1.0	-47.06	280.18	1.24	-45.82
CCCCSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690580	0	36	-1.0	-44.40	308.24	4.69	-39.71
CCCCSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690580	1	36	-1.0	-44.42	308.32	4.71	-39.71
CCCCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690581	0	44	-1.0	-42.77	349.71	6.45	-36.32
CCCCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690581	1	44	-1.0	-42.80	349.78	6.47	-36.33
CCCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690582	0	41	-1.0	-42.79	328.21	5.67	-37.12
CCCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690582	1	41	-1.0	-42.85	328.28	5.69	-37.16
CCCCCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690583	0	47	-1.0	-42.79	371.21	7.23	-35.56
CCCCCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690583	1	47	-1.0	-42.80	371.28	7.25	-35.55
CCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690584	0	38	-1.0	-42.93	306.71	4.89	-38.04
CCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690584	1	38	-1.0	-42.94	306.79	4.90	-38.04
O=C(CCN1C=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690585	0	33	-1.0	-43.10	283.20	2.74	-40.36
O=C(CCN1C=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690585	1	33	-1.0	-43.08	283.13	2.73	-40.35
O=C(C1=C(F)C=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004690586	0	30	-1.0	-46.39	281.87	4.39	-42.00
O=C(C1=C(F)C=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004690586	1	30	-1.0	-46.32	281.95	4.41	-41.91
O=C(C1=C(F)C=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690587	0	30	-1.0	-47.68	272.39	4.01	-43.67
O=C(C1=C(F)C=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690587	1	30	-1.0	-47.73	272.46	4.03	-43.70
O=C(C1=CC=CNC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690588	0	30	-1.0	-60.38	264.63	0.87	-59.51
O=C(C1=CC=CNC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690588	1	30	-1.0	-60.37	264.71	0.89	-59.48
CC(=O)NCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690589	0	42	-1.0	-48.74	345.72	2.47	-46.27
CC(=O)NCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690589	1	42	-1.0	-48.72	345.79	2.48	-46.24
O=C(C1CC(=O)N(C2CC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690590	0	38	-1.0	-45.39	305.66	3.09	-42.30
O=C(C1CC(=O)N(C2CC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690590	1	38	-1.0	-45.40	305.73	3.09	-42.31
CC(C)SCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690591	0	33	-1.0	-44.47	283.52	3.74	-40.73
CC(C)SCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690591	1	33	-1.0	-44.48	283.59	3.76	-40.72
O=C(C1=C2N=CC=CN2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690592	0	32	-1.0	-55.09	274.28	2.58	-52.51
O=C(C1=C2N=CC=CN2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690592	1	32	-1.0	-55.05	274.20	2.57	-52.48
CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004690593	0	32	-1.0	-43.69	271.27	3.32	-40.37
CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004690593	1	32	-1.0	-43.67	271.34	3.34	-40.33
O=C(C1=C2C=NNC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690594	0	33	-1.0	-45.36	280.13	2.32	-43.04
O=C(C1=C2C=NNC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690594	1	33	-1.0	-45.36	280.21	2.34	-43.02
CC1=CC=C2NC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC2=C1	REAL250004690595	0	37	-1.0	-42.47	305.68	4.78	-37.69
CC1=CC=C2NC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC2=C1	REAL250004690595	1	37	-1.0	-42.47	305.76	4.78	-37.69
O=C(C1=CC=CC=C1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690596	0	31	-1.0	-46.44	264.38	1.55	-44.89
O=C(C1=CC=CC=C1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690596	1	31	-1.0	-46.45	264.45	1.55	-44.90
O=C(CCNC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690598	0	38	-1.0	-44.53	315.75	3.68	-40.85
O=C(CCNC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690598	1	38	-1.0	-44.54	315.82	3.70	-40.84
O=C(C1=CC2=CNN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690599	0	33	-1.0	-48.51	280.32	2.40	-46.11
O=C(C1=CC2=CNN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690599	1	33	-1.0	-48.48	280.39	2.41	-46.07
CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1O	REAL250004690600	0	34	-1.0	-45.97	284.22	2.49	-43.48
CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1O	REAL250004690600	1	34	-1.0	-45.95	284.29	2.49	-43.46
COC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1O	REAL250004690601	0	35	-1.0	-48.27	293.58	1.53	-46.74
COC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1O	REAL250004690601	1	35	-1.0	-48.31	293.65	1.54	-46.77
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(O)=C1	REAL250004690602	0	35	-1.0	-44.12	293.56	1.08	-43.04
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(O)=C1	REAL250004690602	1	35	-1.0	-44.11	293.63	1.09	-43.02
O=C(C1=CC=C([O-])C(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690604	0	31	-1.0	-44.70	277.02	1.28	-43.42
O=C(C1=CC=C(O)C(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690604	1	31	-1.0	-44.70	277.02	1.28	-43.42
O=C(CC1=CN2C=CC=CC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690605	0	36	-1.0	-56.17	306.82	5.39	-50.78
O=C(CC1=CN2C=CC=CC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690605	1	36	-1.0	-56.17	306.89	5.40	-50.77
O=C(C1=CC(C2CC2)=NN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690606	0	34	-1.0	-40.92	284.39	2.61	-38.31
O=C(C1=CC(C2CC2)=NN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690606	1	34	-1.0	-40.91	284.47	2.62	-38.29
CC1=CC=C(O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690607	0	34	-1.0	-45.83	285.74	2.30	-43.53
CC1=CC=C(O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690607	1	34	-1.0	-45.87	285.81	2.32	-43.55
COC1=CC=C(O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690608	0	35	-1.0	-46.03	293.65	1.03	-45.00
COC1=CC=C(O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690608	1	35	-1.0	-46.05	293.73	1.03	-45.02
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1O	REAL250004690609	0	34	-1.0	-45.99	281.11	1.45	-44.54
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1O	REAL250004690609	1	34	-1.0	-46.03	281.19	1.46	-44.57
O=C(CCOCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690610	0	33	-1.0	-42.14	295.81	2.29	-39.85
O=C(CCOCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690610	1	33	-1.0	-42.14	295.88	2.30	-39.84
CN1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1=O	REAL250004690611	0	37	-1.0	-45.50	297.70	2.19	-43.31
CN1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1=O	REAL250004690611	1	37	-1.0	-45.51	297.77	2.21	-43.30
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C(=O)CCC1=O	REAL250004690612	0	36	-1.0	-50.97	297.47	3.21	-47.76
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C(=O)CCC1=O	REAL250004690612	1	36	-1.0	-50.92	297.55	3.23	-47.69
C=CCOC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690613	0	38	-1.0	-43.99	314.20	4.37	-39.62
C=CCOC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690613	1	38	-1.0	-44.03	314.28	4.39	-39.64
C=CCOC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690614	0	38	-1.0	-47.72	317.39	5.32	-42.40
C=CCOC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690614	1	38	-1.0	-47.78	317.46	5.33	-42.45
CN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004690615	0	33	-1.0	-49.70	285.64	2.75	-46.95
CN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004690615	1	33	-1.0	-49.75	285.72	2.77	-46.98
NC(=O)C1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690616	0	34	-1.0	-48.42	284.56	0.35	-48.07
NC(=O)C1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690616	1	34	-1.0	-48.39	284.64	0.36	-48.03
O=C(C1=CC(C2=CC=CO2)=NN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690617	0	34	-1.0	-43.12	295.27	2.22	-40.90
O=C(C1=CC(C2=CC=CO2)=NN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690617	1	34	-1.0	-43.16	295.34	2.23	-40.93
O=C(CN1C=C([N+](=O)[O-])C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690618	0	32	-1.0	-52.87	291.17	2.89	-49.98
O=C(CN1C=C([N+](=O)[O-])C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690618	1	32	-1.0	-52.86	291.09	2.87	-49.99
CCN1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1=O	REAL250004690619	0	37	-1.0	-45.18	301.71	2.50	-42.68
CCN1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1=O	REAL250004690619	1	37	-1.0	-45.20	301.79	2.50	-42.70
O=C(C1=NNC2=C1CCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004690620	0	37	-1.0	-45.10	297.21	3.04	-42.06
O=C(C1=NNC2=C1CCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004690620	1	37	-1.0	-45.11	297.28	3.05	-42.06
N#CCSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690621	0	28	-1.0	-51.52	264.60	2.85	-48.67
N#CCSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690621	1	28	-1.0	-51.50	264.67	2.87	-48.63
CS(=O)(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690622	0	32	-1.0	-49.00	284.35	-0.65	-49.65
CS(=O)(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690622	1	32	-1.0	-49.02	284.42	-0.65	-49.67
CN1N=CC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690623	0	34	-1.0	-44.90	292.46	2.86	-42.04
CN1N=CC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690623	1	34	-1.0	-44.88	292.54	2.87	-42.01
O=C(C1=CC=C2OCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690624	0	35	-1.0	-44.09	285.93	3.40	-40.69
O=C(C1=CC=C2OCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690624	1	35	-1.0	-44.11	286.00	3.42	-40.69
CNC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690625	0	35	-1.0	-42.39	285.99	2.76	-39.63
CNC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690625	1	35	-1.0	-42.38	286.06	2.77	-39.61
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(=O)NC1=O	REAL250004690626	0	33	-1.0	-54.11	289.56	0.05	-54.06
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(=O)NC1=O	REAL250004690626	1	33	-1.0	-54.13	289.63	0.08	-54.05
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=CC=N1	REAL250004690627	0	33	-1.0	-42.88	279.14	2.40	-40.48
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=CC=N1	REAL250004690627	1	33	-1.0	-42.87	279.07	2.40	-40.47
CCC1=NNC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690628	0	33	-1.0	-45.67	271.68	1.40	-44.27
CCC1=NNC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690628	1	33	-1.0	-45.66	271.75	1.42	-44.24
O=C(CSC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690629	0	27	-1.0	-41.70	263.51	2.82	-38.88
O=C(CSC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690629	1	27	-1.0	-41.73	263.58	2.84	-38.89
CN(CC(=O)N1CCC(C2=N[N-]N=N2)C1)S(C)(=O)=O	REAL250004690630	0	34	-1.0	-58.59	298.46	-0.79	-59.38
CN(CC(=O)N1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004690630	1	34	-1.0	-58.58	298.54	-0.78	-59.36
O=C(CCN1C=CC=CC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690631	0	36	-1.0	-52.00	305.94	3.84	-48.16
O=C(CCN1C=CC=CC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690631	1	36	-1.0	-51.98	306.01	3.85	-48.13
CC(C)OCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690632	0	36	-1.0	-41.68	296.51	2.58	-39.10
CC(C)OCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690632	1	36	-1.0	-41.69	296.58	2.58	-39.11
O=C(CN1C=CC=NC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690633	0	32	-1.0	-60.88	279.84	1.20	-59.68
O=C(CN1C=CC=NC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690633	1	32	-1.0	-60.85	279.91	1.21	-59.64
CCC1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690634	0	33	-1.0	-40.86	275.92	1.84	-39.02
CCC1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690634	1	33	-1.0	-40.92	275.99	1.86	-39.06
O=C(C1COCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690635	0	32	-1.0	-38.34	260.62	0.93	-37.41
O=C(C1COCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690635	1	32	-1.0	-38.37	260.70	0.95	-37.42
CCCCCCOCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690636	0	42	-1.0	-45.64	341.29	5.27	-40.37
CCCCCCOCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690636	1	42	-1.0	-45.66	341.36	5.29	-40.37
O=C(CCCNC(=O)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690637	0	40	-1.0	-46.73	333.84	2.48	-44.25
O=C(CCCNC(=O)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690637	1	40	-1.0	-46.70	333.91	2.50	-44.20
O=C(CCC1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690638	0	37	-1.0	-43.29	298.70	2.90	-40.39
O=C(CCC1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690638	1	37	-1.0	-43.30	298.78	2.92	-40.38
CN(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690639	0	37	-1.0	-45.46	298.02	3.46	-42.00
CN(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690639	1	37	-1.0	-45.45	297.95	3.46	-41.99
COCC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690640	0	37	-1.0	-42.36	303.99	3.60	-38.76
COCC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690640	1	37	-1.0	-42.33	304.06	3.62	-38.71
COCCSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690641	0	34	-1.0	-44.27	298.92	2.19	-42.08
COCCSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690641	1	34	-1.0	-44.27	298.99	2.20	-42.07
O=C(CN1CCCCC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690642	0	37	-1.0	-50.37	301.22	3.04	-47.33
O=C(CN1CCCCC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690642	1	37	-1.0	-50.37	301.29	3.05	-47.32
O=C(CN1CCCNC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690643	0	36	-1.0	-51.77	295.96	0.94	-50.83
O=C(CN1CCCNC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690643	1	36	-1.0	-51.77	296.03	0.94	-50.83
CC(=O)N(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690644	0	33	-1.0	-50.70	277.99	1.78	-48.92
CC(=O)N(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690644	1	33	-1.0	-50.72	278.07	1.79	-48.93
CN1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1=O	REAL250004690645	0	34	-1.0	-44.68	278.46	1.47	-43.21
CN1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1=O	REAL250004690645	1	34	-1.0	-44.71	278.54	1.48	-43.23
CC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1C#N	REAL250004690646	0	33	-1.0	-41.34	289.88	3.57	-37.77
CC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1C#N	REAL250004690646	1	33	-1.0	-41.30	289.95	3.58	-37.72
O=C(C1=CC=C2NC(=O)NC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690647	0	34	-1.0	-45.82	285.58	0.36	-45.46
O=C(C1=CC=C2NC(=O)NC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690647	1	34	-1.0	-45.79	285.66	0.37	-45.42
O=C(C1=CSN=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690648	0	25	-1.0	-41.11	234.87	0.60	-40.51
O=C(C1=CSN=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690648	1	25	-1.0	-41.10	234.80	0.58	-40.52
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004690649	0	33	-1.0	-44.70	277.48	0.33	-44.37
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004690649	1	33	-1.0	-44.68	277.41	0.32	-44.36
CC(=O)C1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690650	0	38	-1.0	-48.39	323.54	5.26	-43.13
CC(=O)C1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690650	1	38	-1.0	-48.45	323.61	5.27	-43.18
CCCCC(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690651	0	41	-1.0	-42.96	314.43	4.93	-38.03
CCCCC(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690651	1	41	-1.0	-42.95	314.51	4.94	-38.01
COC(=O)N(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690652	0	34	-1.0	-49.45	290.97	1.73	-47.72
COC(=O)N(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690652	1	34	-1.0	-49.43	291.04	1.75	-47.68
CC1=NOC(CCCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004690653	0	37	-1.0	-50.19	315.19	1.96	-48.23
CC1=NOC(CCCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004690653	1	37	-1.0	-50.20	315.26	1.96	-48.24
CCC(=O)NC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690654	0	36	-1.0	-41.96	298.51	0.88	-41.08
CCC(=O)NC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690654	1	36	-1.0	-41.97	298.59	0.89	-41.08
CC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690655	0	35	-1.0	-47.85	291.28	3.96	-43.89
CC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690655	1	35	-1.0	-47.88	291.35	3.98	-43.90
O=C(C1=CC=CC=[N+]1[O-])N1CCC(C2=N[N-]N=N2)C1	REAL250004690656	0	30	-1.0	-70.85	254.15	3.72	-67.13
O=C(C1=CC=CC=[N+]1[O-])N1CCC(C2=NN=N[N-]2)C1	REAL250004690656	1	30	-1.0	-70.89	254.22	3.72	-67.17
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004690657	0	29	-1.0	-41.93	254.48	1.51	-40.42
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004690657	1	29	-1.0	-41.92	254.55	1.53	-40.39
O=C(CCCC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690658	0	39	-1.0	-45.10	323.61	6.36	-38.74
O=C(CCCC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690658	1	39	-1.0	-45.11	323.69	6.37	-38.74
O=C(C1=C2C=CNC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690659	0	34	-1.0	-48.24	285.58	3.76	-44.48
O=C(C1=C2C=CNC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690659	1	34	-1.0	-48.23	285.66	3.77	-44.46
CCOCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690660	0	36	-1.0	-45.54	297.74	2.60	-42.94
CCOCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690660	1	36	-1.0	-45.58	297.81	2.60	-42.98
O=C(CCOCC1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690661	0	41	-1.0	-43.90	333.32	2.27	-41.63
O=C(CCOCC1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690661	1	41	-1.0	-43.90	333.40	2.29	-41.61
O=C(COCC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690662	0	34	-1.0	-46.30	286.97	3.71	-42.59
O=C(COCC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690662	1	34	-1.0	-46.28	287.04	3.73	-42.55
O=C(CC1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690663	0	34	-1.0	-46.91	276.72	2.75	-44.16
O=C(CC1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690663	1	34	-1.0	-46.91	276.79	2.77	-44.14
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)S(C)(=O)=O	REAL250004690664	0	32	-1.0	-58.54	275.90	-0.26	-58.80
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004690664	1	32	-1.0	-58.58	275.97	-0.26	-58.84
CN(C)C1=NC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690665	0	37	-1.0	-44.80	305.12	2.84	-41.96
CN(C)C1=NC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690665	1	37	-1.0	-44.88	305.19	2.85	-42.03
O=C(C1=CC=C2C=CNC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690666	0	34	-1.0	-46.32	281.30	3.56	-42.76
O=C(C1=CC=C2C=CNC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690666	1	34	-1.0	-46.30	281.38	3.57	-42.73
CC1=CC(NC(=O)C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004690667	0	33	-1.0	-39.20	286.55	1.48	-37.72
CC1=CC(NC(=O)C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004690667	1	33	-1.0	-39.24	286.63	1.50	-37.74
O=C(CC1=NN2C=CC=NC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690668	0	34	-1.0	-59.57	297.95	4.67	-54.90
O=C(CC1=NN2C=CC=NC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690668	1	34	-1.0	-59.56	298.02	4.68	-54.88
NC(=O)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN1	REAL250004690669	0	32	-1.0	-56.01	274.10	-1.79	-57.80
NC(=O)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN1	REAL250004690669	1	32	-1.0	-56.03	274.18	-1.77	-57.80
CC(C)CC1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690670	0	39	-1.0	-40.61	313.13	3.43	-37.18
CC(C)CC1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690670	1	39	-1.0	-40.61	313.20	3.45	-37.16
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004690671	0	36	-1.0	-44.49	291.94	2.59	-41.90
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004690671	1	36	-1.0	-44.52	292.02	2.60	-41.92
CC(C)C1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690672	0	36	-1.0	-40.70	294.77	2.38	-38.32
CC(C)C1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690672	1	36	-1.0	-40.70	294.83	2.40	-38.30
CCOC(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690673	0	32	-1.0	-50.34	274.53	3.68	-46.66
CCOC(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690673	1	32	-1.0	-50.38	274.61	3.69	-46.69
O=C(CCC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690674	0	35	-1.0	-43.60	297.01	3.80	-39.80
O=C(CCC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690674	1	35	-1.0	-43.59	297.08	3.82	-39.77
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CC1=O	REAL250004690675	0	33	-1.0	-44.64	285.13	2.72	-41.92
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CC1=O	REAL250004690675	1	33	-1.0	-44.61	285.20	2.73	-41.88
CCCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004690676	0	39	-1.0	-44.55	313.44	3.37	-41.18
CCCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004690676	1	39	-1.0	-44.54	313.52	3.38	-41.16
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004690677	0	37	-1.0	-44.97	304.15	4.51	-40.46
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004690677	1	37	-1.0	-44.98	304.23	4.51	-40.47
N#CCC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690678	0	34	-1.0	-50.13	292.29	4.73	-45.40
N#CCC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690678	1	34	-1.0	-50.16	292.37	4.74	-45.42
O=C(C1CCC(=O)NC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690679	0	34	-1.0	-38.65	278.19	0.19	-38.46
O=C(C1CCC(=O)NC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690679	1	34	-1.0	-38.67	278.26	0.20	-38.47
CC(C)(C)C1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690680	0	39	-1.0	-40.78	314.75	3.00	-37.78
CC(C)(C)C1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690680	1	39	-1.0	-40.77	314.82	3.01	-37.76
O=C(C1=NNC2=C1CCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004690681	0	34	-1.0	-45.70	281.45	2.53	-43.17
O=C(C1=NNC2=C1CCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004690681	1	34	-1.0	-45.69	281.52	2.53	-43.16
CC(F)(F)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690682	0	32	-1.0	-41.25	274.82	3.47	-37.78
CC(F)(F)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690682	1	32	-1.0	-41.25	274.90	3.47	-37.78
CC1=C2C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=NC2=NN1	REAL250004690683	0	35	-1.0	-51.74	293.10	2.09	-49.65
CC1=C2C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=NC2=NN1	REAL250004690683	1	35	-1.0	-51.74	293.18	2.10	-49.64
O=C(COC1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690684	0	37	-1.0	-46.05	299.98	4.20	-41.85
O=C(COC1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690684	1	37	-1.0	-46.04	300.06	4.21	-41.83
O=C(CN1C=CC([N+](=O)[O-])=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690685	0	32	-1.0	-59.87	291.49	3.86	-56.01
O=C(CN1C=CC([N+](=O)[O-])=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690685	1	32	-1.0	-59.90	291.42	3.86	-56.04
O=C(COC1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690686	0	40	-1.0	-45.68	317.18	4.81	-40.87
O=C(COC1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690686	1	40	-1.0	-45.77	317.25	4.81	-40.96
O=C(C1=CSC([N+](=O)[O-])=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690687	0	29	-1.0	-41.69	271.12	3.40	-38.29
O=C(C1=CSC([N+](=O)[O-])=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690687	1	29	-1.0	-41.71	271.20	3.41	-38.30
O=C(N1CCC(C2=N[N-]N=N2)C1)C(F)(F)C1=CC=CC=C1	REAL250004690688	0	33	-1.0	-39.50	287.00	4.66	-34.84
O=C(N1CCC(C2=NN=N[N-]2)C1)C(F)(F)C1=CC=CC=C1	REAL250004690688	1	33	-1.0	-39.52	287.07	4.67	-34.85
CC(C)C1=NN(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690689	0	39	-1.0	-46.71	314.59	3.31	-43.40
CC(C)C1=NN(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690689	1	39	-1.0	-46.74	314.66	3.32	-43.42
CC1=NC=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690690	0	31	-1.0	-39.77	262.47	2.29	-37.48
CC1=NC=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690690	1	31	-1.0	-39.78	262.55	2.30	-37.48
CCC1=NC=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690691	0	34	-1.0	-39.64	281.59	3.00	-36.64
CCC1=NC=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690691	1	34	-1.0	-39.64	281.67	3.02	-36.62
CC(C)C1=NC=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690692	0	37	-1.0	-39.90	303.74	3.71	-36.19
CC(C)C1=NC=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690692	1	37	-1.0	-39.95	303.81	3.72	-36.23
C=CCSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690693	0	31	-1.0	-44.79	278.06	3.67	-41.12
C=CCSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690693	1	31	-1.0	-44.79	278.13	3.69	-41.10
CCOC1CC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690694	0	34	-1.0	-41.50	286.27	2.41	-39.09
CCOC1CC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690694	1	34	-1.0	-41.51	286.35	2.43	-39.08
CCOC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690695	0	36	-1.0	-42.97	299.03	1.25	-41.72
CCOC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690695	1	36	-1.0	-42.97	298.95	1.24	-41.73
CC1=NC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004690696	0	31	-1.0	-40.98	266.60	2.46	-38.52
CC1=NC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004690696	1	31	-1.0	-41.04	266.67	2.47	-38.57
O=C(C1=CC=CC2=C1OCO2)N1CCC(C2=N[N-]N=N2)C1	REAL250004690697	0	33	-1.0	-48.20	280.68	2.42	-45.78
O=C(C1=CC=CC2=C1OCO2)N1CCC(C2=NN=N[N-]2)C1	REAL250004690697	1	33	-1.0	-48.22	280.77	2.43	-45.79
O=C(C1=C(Cl)N=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690698	0	26	-1.0	-44.32	251.48	1.35	-42.97
O=C(C1=C(Cl)N=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690698	1	26	-1.0	-44.29	251.41	1.34	-42.95
N#CC1=CC=CC(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690699	0	35	-1.0	-50.65	310.49	5.08	-45.57
N#CC1=CC=CC(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690699	1	35	-1.0	-50.63	310.57	5.09	-45.54
CCSCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690700	0	33	-1.0	-41.39	286.91	3.92	-37.47
CCSCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690700	1	33	-1.0	-41.41	286.98	3.92	-37.49
COC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690701	0	31	-1.0	-42.44	270.22	-1.16	-43.60
COC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690701	1	31	-1.0	-42.45	270.30	-1.14	-43.59
CC1=NN2C=CC=NC2=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690702	0	35	-1.0	-51.54	304.24	3.48	-48.06
CC1=NN2C=CC=NC2=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690702	1	35	-1.0	-51.55	304.32	3.49	-48.06
O=C(C1=NOC2=C1CCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004690703	0	36	-1.0	-42.25	293.65	4.15	-38.10
O=C(C1=NOC2=C1CCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004690703	1	36	-1.0	-42.24	293.72	4.17	-38.07
O=C(C1=CC=C([N+](=O)[O-])N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690704	0	30	-1.0	-39.55	268.19	3.58	-35.97
O=C(C1=CC=C([N+](=O)[O-])N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690704	1	30	-1.0	-39.60	268.26	3.60	-36.00
O=C(C1=NSN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690705	0	25	-1.0	-39.23	233.91	0.22	-39.01
O=C(C1=NSN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690705	1	25	-1.0	-39.23	233.84	0.21	-39.02
O=C(C1=CN=NS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690706	0	25	-1.0	-39.81	232.94	0.39	-39.42
O=C(C1=CN=NS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690706	1	25	-1.0	-39.81	232.86	0.39	-39.42
CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690707	0	35	-1.0	-46.58	297.17	3.60	-42.98
CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690707	1	35	-1.0	-46.61	297.24	3.61	-43.00
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(=O)N1	REAL250004690708	0	33	-1.0	-58.45	286.07	1.45	-57.00
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004690708	1	33	-1.0	-58.44	286.15	1.46	-56.98
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)CC(C)(C)C	REAL250004690709	0	44	-1.0	-42.50	329.19	5.41	-37.09
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)CC(C)(C)C	REAL250004690709	1	44	-1.0	-42.49	329.26	5.43	-37.06
CCCSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690710	0	33	-1.0	-44.52	286.75	3.91	-40.61
CCCSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690710	1	33	-1.0	-44.48	286.82	3.93	-40.55
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=C(Cl)C=N1	REAL250004690711	0	33	-1.0	-37.72	295.83	2.96	-34.76
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=C(Cl)C=N1	REAL250004690711	1	33	-1.0	-37.74	295.76	2.96	-34.78
O=C(C1=CN=C2NC=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004690712	0	33	-1.0	-57.43	277.97	2.92	-54.51
O=C(C1=CN=C2NC=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004690712	1	33	-1.0	-57.45	278.04	2.93	-54.52
O=C(C1=CN=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690713	0	26	-1.0	-42.49	237.54	0.90	-41.59
O=C(C1=CN=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690713	1	26	-1.0	-42.54	237.46	0.89	-41.65
O=C(C=C(C1CC1)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690714	0	38	-1.0	-42.21	305.47	5.79	-36.42
O=C(C=C(C1CC1)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690714	1	38	-1.0	-42.24	305.54	5.80	-36.44
O=C(CCN1C=C(Cl)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690715	0	33	-1.0	-41.68	300.27	3.25	-38.43
O=C(CCN1C=C(Cl)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690715	1	33	-1.0	-41.63	300.19	3.24	-38.39
CC(=CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004690716	0	37	-1.0	-41.82	309.93	6.04	-35.78
CC(=CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004690716	1	37	-1.0	-41.80	310.01	6.05	-35.75
CC(=O)N1CCCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690717	0	40	-1.0	-54.49	309.66	4.22	-50.27
CC(=O)N1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690717	1	40	-1.0	-54.49	309.74	4.22	-50.27
O=C(C1=CN=CC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690718	0	35	-1.0	-45.75	292.84	4.19	-41.56
O=C(C1=CN=CC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690718	1	35	-1.0	-45.78	292.76	4.17	-41.61
CC1=CN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004690719	0	33	-1.0	-51.32	282.87	2.84	-48.48
CC1=CN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004690719	1	33	-1.0	-51.35	282.80	2.83	-48.52
CC(C)S(=O)(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690720	0	35	-1.0	-58.38	300.95	0.29	-58.09
CC(C)S(=O)(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690720	1	35	-1.0	-58.38	301.02	0.31	-58.07
CC1=NN(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690721	0	33	-1.0	-41.72	272.18	2.04	-39.68
CC1=NN(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690721	1	33	-1.0	-41.73	272.26	2.04	-39.69
CCOC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690722	0	37	-1.0	-43.23	301.38	3.78	-39.45
CCOC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690722	1	37	-1.0	-43.23	301.46	3.80	-39.43
CN1C=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690723	0	36	-1.0	-45.73	305.00	3.37	-42.36
CN1C=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690723	1	36	-1.0	-45.73	304.93	3.37	-42.36
O=C(CC1=CC2=CC=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690724	0	36	-1.0	-49.44	308.61	5.29	-44.15
O=C(CC1=CC2=CC=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690724	1	36	-1.0	-49.38	308.69	5.31	-44.07
O=C(CSC1=NN=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690725	0	29	-1.0	-43.46	282.50	1.55	-41.91
O=C(CSC1=NN=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690725	1	29	-1.0	-43.43	282.42	1.54	-41.89
CC(C)(C)CC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690726	0	42	-1.0	-41.17	332.89	2.12	-39.05
CC(C)(C)CC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690726	1	42	-1.0	-41.20	332.96	2.14	-39.06
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004690727	0	36	-1.0	-42.01	299.06	4.68	-37.33
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004690727	1	36	-1.0	-41.98	299.13	4.70	-37.28
O=C(C1=CC=C(NC2CC2)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690728	0	38	-1.0	-44.75	310.63	3.12	-41.63
O=C(C1=CC=C(NC2CC2)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690728	1	38	-1.0	-44.75	310.56	3.11	-41.64
CCCCSC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690729	0	39	-1.0	-44.42	323.88	5.12	-39.30
CCCCSC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690729	1	39	-1.0	-44.39	323.95	5.13	-39.26
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CC(=O)NCC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690730	1	37	-1.0	-45.50	318.42	-2.06	-47.56
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CC1=CC=C2OC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC2=C1	REAL250004690732	0	36	-1.0	-41.42	305.66	5.15	-36.27
CC1=CC=C2OC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC2=C1	REAL250004690732	1	36	-1.0	-41.43	305.73	5.16	-36.27
CC1=CN(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004690733	0	36	-1.0	-42.52	305.05	3.42	-39.10
CC1=CN(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004690733	1	36	-1.0	-42.52	304.98	3.42	-39.10
CN1C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC2=CC=CC=C21	REAL250004690734	0	37	-1.0	-42.92	301.29	5.23	-37.69
CN1C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC2=CC=CC=C21	REAL250004690734	1	37	-1.0	-42.94	301.37	5.25	-37.69
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CCOCCOC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690735	1	40	-1.0	-49.46	326.05	2.87	-46.59
CC(C)COC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690736	0	39	-1.0	-45.62	312.10	4.11	-41.51
CC(C)COC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690736	1	39	-1.0	-45.60	312.17	4.13	-41.47
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CC(C)CCSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690738	0	39	-1.0	-44.26	325.81	5.20	-39.06
CC(C)CCSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690738	1	39	-1.0	-44.24	325.88	5.22	-39.02
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CC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690743	0	29	-1.0	-42.34	259.41	1.62	-40.72
CC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690743	1	29	-1.0	-42.36	259.48	1.63	-40.73
CCOC(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690744	0	36	-1.0	-45.90	289.16	3.29	-42.61
CCOC(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690744	1	36	-1.0	-45.89	289.23	3.31	-42.58
N#CCOC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690745	0	35	-1.0	-54.28	303.85	4.51	-49.77
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CN(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004690746	0	38	-1.0	-45.84	311.53	4.96	-40.88
CN(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004690746	1	38	-1.0	-45.84	311.61	4.97	-40.87
CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690747	0	33	-1.0	-44.40	292.82	4.67	-39.73
CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690747	1	33	-1.0	-44.38	292.90	4.69	-39.69
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CCCS(=O)(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690749	0	35	-1.0	-58.95	305.21	0.49	-58.46
CCCS(=O)(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690749	1	35	-1.0	-58.94	305.28	0.50	-58.44
NC(=O)C1=CSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690750	0	31	-1.0	-51.98	278.13	-0.51	-52.49
NC(=O)C1=CSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690750	1	31	-1.0	-52.01	278.20	-0.49	-52.50
CS(=O)(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690752	0	29	-1.0	-59.91	262.24	-1.20	-61.11
CS(=O)(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690752	1	29	-1.0	-59.92	262.31	-1.20	-61.12
CCS(=O)(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690753	0	32	-1.0	-59.34	283.71	-0.31	-59.65
CCS(=O)(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690753	1	32	-1.0	-59.34	283.78	-0.30	-59.64
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O=C(CCN1CCOC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690754	1	35	-1.0	-51.48	297.08	1.93	-49.55
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CCC1=NC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004690756	0	35	-1.0	-48.65	307.67	3.39	-45.26
CCC1=NC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004690756	1	35	-1.0	-48.68	307.74	3.40	-45.28
CC1=CC=CC(C2(C(=O)N3CCC(C4=N[N-]N=N4)C3)CC2)=C1	REAL250004690757	0	40	-1.0	-44.49	325.91	6.29	-38.20
CC1=CC=CC(C2(C(=O)N3CCC(C4=NN=N[N-]4)C3)CC2)=C1	REAL250004690757	1	40	-1.0	-44.49	325.99	6.30	-38.19
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004690758	0	33	-1.0	-41.84	279.74	4.12	-37.72
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004690758	1	33	-1.0	-41.82	279.81	4.15	-37.67
CSC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004690759	0	33	-1.0	-44.19	288.78	3.00	-41.19
CSC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004690759	1	33	-1.0	-44.18	288.70	2.99	-41.19
CC(OCC1CC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690760	0	37	-1.0	-45.96	302.00	4.18	-41.78
CC(OCC1CC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690760	1	37	-1.0	-45.96	302.08	4.19	-41.77
CC1CCCCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690761	0	42	-1.0	-42.67	311.00	5.31	-37.36
CC1CCCCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690761	1	42	-1.0	-42.67	311.07	5.31	-37.36
COCC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004690762	0	33	-1.0	-43.55	295.55	1.19	-42.36
COCC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004690762	1	33	-1.0	-43.55	295.62	1.20	-42.35
O=C(CC(C1CC1)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690763	0	40	-1.0	-41.98	320.14	6.08	-35.90
O=C(CC(C1CC1)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690763	1	40	-1.0	-42.00	320.21	6.10	-35.90
CCC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690764	0	32	-1.0	-41.85	280.89	2.38	-39.47
CCC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690764	1	32	-1.0	-41.84	280.96	2.38	-39.46
O=C(CCCN1C=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690765	0	36	-1.0	-50.70	304.10	5.14	-45.56
O=C(CCCN1C=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690765	1	36	-1.0	-50.76	304.18	5.16	-45.60
C=CCCOCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690766	0	34	-1.0	-45.74	289.60	3.50	-42.24
C=CCCOCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690766	1	34	-1.0	-45.76	289.68	3.51	-42.25
O=C(CCC1=CSC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690767	0	32	-1.0	-43.15	286.43	2.59	-40.56
O=C(CCC1=CSC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690767	1	32	-1.0	-43.15	286.51	2.60	-40.55
O=C(C1=C(C2CC2)C=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690768	0	34	-1.0	-42.93	288.02	4.84	-38.09
O=C(C1=C(C2CC2)C=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690768	1	34	-1.0	-42.96	288.09	4.86	-38.10
N#CC1=CC=C(NCC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690770	0	36	-1.0	-44.87	314.37	3.43	-41.44
N#CC1=CC=C(NCC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690770	1	36	-1.0	-44.91	314.45	3.45	-41.46
O=C(C1=CC=NC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690771	0	29	-1.0	-43.88	251.72	1.79	-42.09
O=C(C1=CC=NC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690771	1	29	-1.0	-43.86	251.64	1.77	-42.09
NC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004690772	0	33	-1.0	-45.88	284.40	-0.48	-46.36
NC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004690772	1	33	-1.0	-45.86	284.33	-0.49	-46.35
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O=C(CC1=C2C=CC=CC2=NN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690774	0	36	-1.0	-49.98	307.62	3.32	-46.66
O=C(CC1=C2C=CC=CC2=NN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690774	1	36	-1.0	-50.03	307.69	3.34	-46.69
COCCOCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690775	0	37	-1.0	-43.46	309.86	1.09	-42.37
COCCOCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690775	1	37	-1.0	-43.49	309.93	1.10	-42.39
C#CCN1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004690776	1	40	-1.0	-37.47	321.21	2.76	-34.71
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=CN=C1	REAL250004690778	0	33	-1.0	-45.23	279.93	3.85	-41.38
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=CN=C1	REAL250004690778	1	33	-1.0	-45.27	280.00	3.87	-41.40
CC(C)(C)OC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690781	0	40	-1.0	-42.16	325.11	0.86	-41.30
CC(C)(C)OC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690781	1	40	-1.0	-42.12	325.18	0.88	-41.24
O=C(C1CNC(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690782	0	31	-1.0	-47.04	257.24	-0.85	-47.89
O=C(C1CNC(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690782	1	31	-1.0	-47.05	257.31	-0.85	-47.90
CC(C)(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004690783	0	42	-1.0	-41.88	326.13	6.33	-35.55
CC(C)(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004690783	1	42	-1.0	-41.93	326.20	6.34	-35.59
CCCCOC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690784	0	39	-1.0	-45.59	313.50	4.20	-41.39
CCCCOC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690784	1	39	-1.0	-45.56	313.57	4.22	-41.34
CCCCC(NC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690785	0	41	-1.0	-52.77	325.45	0.67	-52.10
CCCCC(NC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690785	1	41	-1.0	-52.84	325.53	0.68	-52.16
CC(C)CCOCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690786	0	39	-1.0	-45.69	315.86	4.22	-41.47
CC(C)CCOCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690786	1	39	-1.0	-45.71	315.93	4.24	-41.47
CC(C)CCOC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690787	0	42	-1.0	-45.44	331.06	4.72	-40.72
CC(C)CCOC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690787	1	42	-1.0	-45.44	331.14	4.74	-40.70
COCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690788	0	36	-1.0	-43.44	297.39	2.40	-41.04
COCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690788	1	36	-1.0	-43.44	297.46	2.41	-41.03
NC(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690789	0	33	-1.0	-54.66	279.89	-0.59	-55.25
NC(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690789	1	33	-1.0	-54.66	279.96	-0.59	-55.25
CC(OCC1CCCO1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690790	0	41	-1.0	-50.24	327.29	3.00	-47.24
CC(OCC1CCCO1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690790	1	41	-1.0	-50.27	327.36	3.02	-47.25
CC1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1[N+](=O)[O-]	REAL250004690791	0	32	-1.0	-44.81	284.35	1.92	-42.89
CC1=C([N+](=O)[O-])C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1	REAL250004690791	1	32	-1.0	-50.22	287.77	2.02	-48.20
CC1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004690791	1	32	-1.0	-44.82	284.42	1.93	-42.89
CC1=C([N+](=O)[O-])C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1	REAL250004690791	1	32	-1.0	-50.21	287.85	2.04	-48.17
O=C(C1=CSC(C2CC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690792	0	33	-1.0	-42.70	291.75	3.65	-39.05
O=C(C1=CSC(C2CC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690792	1	33	-1.0	-42.72	291.82	3.67	-39.05
C=CCCOC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690793	0	37	-1.0	-45.31	304.80	3.98	-41.33
C=CCCOC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690793	1	37	-1.0	-45.33	304.88	4.00	-41.33
O=C(NC1CC1)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004690794	0	38	-1.0	-40.15	321.23	2.07	-38.08
O=C(NC1CC1)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004690794	1	38	-1.0	-40.16	321.30	2.09	-38.07
CC1=NN=C2C=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CN12	REAL250004690795	0	35	-1.0	-45.09	303.12	5.04	-40.05
CC1=NN=C2C=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN12	REAL250004690795	1	35	-1.0	-45.11	303.20	5.05	-40.06
CC1=C2OC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC2=CC=C1	REAL250004690796	0	36	-1.0	-41.71	305.70	5.14	-36.57
CC1=C2OC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC2=CC=C1	REAL250004690796	1	36	-1.0	-41.74	305.77	5.16	-36.58
CN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C1CC1	REAL250004690797	0	37	-1.0	-44.46	300.23	3.27	-41.19
CN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C1CC1	REAL250004690797	1	37	-1.0	-44.44	300.31	3.28	-41.16
CC1=CC=CC=C1C(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690798	0	42	-1.0	-42.23	312.15	5.33	-36.90
CC1=CC=CC=C1C(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690798	1	42	-1.0	-42.27	312.22	5.34	-36.93
NC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690799	0	31	-1.0	-44.15	280.08	-0.40	-44.55
NC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690799	1	31	-1.0	-44.14	280.16	-0.38	-44.52
CN(C)C1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690800	0	37	-1.0	-44.11	301.06	3.12	-40.99
CN(C)C1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690800	1	37	-1.0	-44.17	301.13	3.13	-41.04
O=C(C1=CC=C2COCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690801	0	35	-1.0	-43.49	286.03	2.85	-40.64
O=C(C1=CC=C2COCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690801	1	35	-1.0	-43.46	286.10	2.87	-40.59
O=C(C1=CN2C=NN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690802	0	32	-1.0	-45.46	281.65	5.23	-40.23
O=C(C1=CN2C=NN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690802	1	32	-1.0	-45.46	281.58	5.22	-40.24
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(=O)OC1(C)C	REAL250004690804	0	37	-1.0	-54.07	313.47	3.93	-50.14
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(=O)OC1(C)C	REAL250004690804	1	37	-1.0	-54.05	313.55	3.94	-50.11
O=C(C=CC1=CSC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690805	0	30	-1.0	-44.51	276.21	2.43	-42.08
O=C(C=CC1=CSC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690805	1	30	-1.0	-44.48	276.28	2.44	-42.04
CCC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004690806	0	35	-1.0	-41.31	297.91	2.99	-38.32
CCC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004690806	1	35	-1.0	-41.32	297.99	3.00	-38.32
CN1C=C(C(=O)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690807	0	32	-1.0	-42.48	278.60	1.67	-40.81
CN1C=C(C(=O)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690807	1	32	-1.0	-42.48	278.68	1.67	-40.81
O=C(CCN1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690808	0	39	-1.0	-43.47	309.06	0.23	-43.24
O=C(CCN1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690808	1	39	-1.0	-43.44	309.13	0.24	-43.20
CC1=NOC(Cl)=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690809	0	32	-1.0	-45.33	293.49	3.35	-41.98
CC1=NOC(Cl)=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690809	1	32	-1.0	-45.33	293.57	3.35	-41.98
O=C(CCC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690810	0	35	-1.0	-43.64	296.30	3.80	-39.84
O=C(CCC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690810	1	35	-1.0	-43.66	296.37	3.80	-39.86
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCCC1	REAL250004690811	0	45	-1.0	-42.28	335.41	6.14	-36.14
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCCC1	REAL250004690811	1	45	-1.0	-42.25	335.49	6.15	-36.10
NC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004690812	0	31	-1.0	-43.01	277.18	1.00	-42.01
NC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(Cl)=N1	REAL250004690812	1	31	-1.0	-43.02	277.11	0.99	-42.03
O=C(CCN1C=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690813	0	33	-1.0	-43.76	282.61	4.34	-39.42
O=C(CCN1C=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690813	1	33	-1.0	-43.75	282.68	4.35	-39.40
NC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690814	0	33	-1.0	-43.48	282.00	-1.33	-44.81
NC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690814	1	33	-1.0	-43.50	281.92	-1.35	-44.85
CCCC1=NNC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690815	0	36	-1.0	-45.75	293.16	2.19	-43.56
CCCC1=NNC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690815	1	36	-1.0	-45.75	293.24	2.20	-43.55
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C(F)(F)F)CC1	REAL250004690816	0	30	-1.0	-41.90	262.74	3.04	-38.86
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C(F)(F)F)CC1	REAL250004690816	1	30	-1.0	-41.95	262.81	3.06	-38.89
CN1C=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690817	0	33	-1.0	-48.14	283.62	2.57	-45.57
CN1C=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690817	1	33	-1.0	-48.15	283.54	2.56	-45.59
CCN1N=C(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690818	0	36	-1.0	-41.46	293.93	2.89	-38.57
CCN1N=C(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690818	1	36	-1.0	-41.45	294.00	2.89	-38.56
O=C(COC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690819	0	33	-1.0	-47.05	284.60	2.91	-44.14
O=C(COC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690819	1	33	-1.0	-47.04	284.53	2.91	-44.13
O=C(C1CCCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690820	0	39	-1.0	-42.28	293.78	4.60	-37.68
O=C(C1CCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690820	1	39	-1.0	-42.27	293.86	4.60	-37.67
O=C(C1=CC=CC(F)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690821	0	30	-1.0	-47.66	266.12	3.83	-43.83
O=C(C1=CC=CC(F)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690821	1	30	-1.0	-47.63	266.20	3.84	-43.79
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004690822	0	37	-1.0	-43.09	275.27	1.77	-41.32
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004690822	1	37	-1.0	-43.09	275.34	1.79	-41.30
CCN1N=C(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004690823	0	39	-1.0	-44.41	325.33	3.67	-40.74
CCN1N=C(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004690823	1	39	-1.0	-44.40	325.40	3.68	-40.72
CC1CCCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004690824	0	42	-1.0	-42.70	314.38	5.41	-37.29
CC1CCCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004690824	1	42	-1.0	-42.74	314.45	5.43	-37.31
N#CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690825	0	34	-1.0	-46.10	301.57	5.17	-40.93
N#CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690825	1	34	-1.0	-46.09	301.65	5.17	-40.92
O=C(C1=CC=C(C(F)F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690826	0	33	-1.0	-43.97	282.19	4.43	-39.54
O=C(C1=CC=C(C(F)F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690826	1	33	-1.0	-44.03	282.26	4.44	-39.59
CC1=CC=CC=C1C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004690827	0	40	-1.0	-42.47	321.63	6.13	-36.34
CC1=CC=CC=C1C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004690827	1	40	-1.0	-42.52	321.70	6.13	-36.39
CN1C=CC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC=C21	REAL250004690828	0	37	-1.0	-48.62	307.96	5.48	-43.14
CN1C=CC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC=C21	REAL250004690828	1	37	-1.0	-48.62	308.04	5.49	-43.13
CC(C)C1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004690829	0	35	-1.0	-42.45	303.02	3.45	-39.00
CC(C)C1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004690829	1	35	-1.0	-42.47	303.09	3.47	-39.00
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C2NN=CC2=C1	REAL250004690830	0	36	-1.0	-46.38	302.75	3.06	-43.32
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C2NN=CC2=C1	REAL250004690830	1	36	-1.0	-46.44	302.82	3.07	-43.37
CC1=CC2=CNN=C2C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690830	1	36	-1.0	-54.92	302.68	3.13	-51.79
CC1=CC2=CNN=C2C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690830	1	36	-1.0	-54.95	302.75	3.14	-51.81
COC(=O)CSCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690831	0	36	-1.0	-44.83	320.70	3.95	-40.88
COC(=O)CSCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690831	1	36	-1.0	-44.81	320.77	3.95	-40.86
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1CCOCC1	REAL250004690832	0	39	-1.0	-43.40	303.62	0.10	-43.30
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004690832	1	39	-1.0	-43.38	303.70	0.13	-43.25
CC1=NC=CN1CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690833	0	39	-1.0	-50.92	323.89	4.94	-45.98
CC1=NC=CN1CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690833	1	39	-1.0	-50.94	323.97	4.95	-45.99
CC(=O)NC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690834	0	36	-1.0	-35.15	283.16	0.97	-34.18
CC(=O)NC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690834	1	36	-1.0	-35.18	283.24	0.99	-34.19
O=C(CC1=CC=CC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690835	0	33	-1.0	-44.20	297.47	5.27	-38.93
O=C(CC1=CC=CC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690835	1	33	-1.0	-44.23	297.54	5.29	-38.94
CCCC(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690836	0	38	-1.0	-42.50	298.67	4.55	-37.95
CCCC(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690836	1	38	-1.0	-42.50	298.75	4.57	-37.93
CC1=NOC(C)=C1C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690838	0	38	-1.0	-43.92	303.63	3.78	-40.14
CC1=NOC(C)=C1C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690838	1	38	-1.0	-43.93	303.71	3.79	-40.14
CC1=CC=CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690839	0	36	-1.0	-44.46	302.14	5.43	-39.03
CC1=CC=CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690839	1	36	-1.0	-44.49	302.21	5.44	-39.05
O=C(C1CCOC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690840	0	38	-1.0	-45.08	308.71	4.29	-40.79
O=C(C1CCOC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690840	1	38	-1.0	-45.09	308.78	4.31	-40.78
CCC1=CC=C(C(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690841	0	42	-1.0	-43.75	339.74	6.59	-37.16
CCC1=CC=C(C(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690841	1	42	-1.0	-43.78	339.81	6.60	-37.18
CCSC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004690842	0	39	-1.0	-42.04	318.46	4.78	-37.26
CCSC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004690842	1	39	-1.0	-42.01	318.53	4.79	-37.22
CC(C)CC(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690843	0	41	-1.0	-42.46	316.03	5.07	-37.39
CC(C)CC(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690843	1	41	-1.0	-42.49	316.11	5.09	-37.40
CCCCCCC(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690844	0	47	-1.0	-42.40	363.17	6.90	-35.50
CCCCCCC(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690844	1	47	-1.0	-42.41	363.24	6.91	-35.50
CNC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004690845	0	34	-1.0	-39.59	286.15	0.45	-39.14
CNC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004690845	1	34	-1.0	-39.60	286.23	0.45	-39.15
CC1=CC=C(F)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690846	0	33	-1.0	-45.93	281.19	4.45	-41.48
CC1=CC=C(F)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690846	1	33	-1.0	-45.93	281.27	4.45	-41.48
O=C(CCN1CCCC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690847	0	37	-1.0	-48.52	306.78	2.83	-45.69
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CC1=CC=C(C)C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690848	0	39	-1.0	-44.34	318.90	5.93	-38.41
CC1=CC=C(C)C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690848	1	39	-1.0	-44.36	318.97	5.93	-38.43
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CN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C(F)F	REAL250004690850	0	33	-1.0	-49.36	281.81	2.10	-47.26
CN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C(F)F	REAL250004690850	1	33	-1.0	-49.35	281.89	2.12	-47.23
CC(C)CCC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690851	0	42	-1.0	-41.83	340.26	2.30	-39.53
CC(C)CCC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690851	1	42	-1.0	-41.86	340.33	2.31	-39.55
NC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004690852	0	31	-1.0	-41.29	267.59	-1.10	-42.39
NC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004690852	1	31	-1.0	-41.28	267.66	-1.07	-42.35
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CCNC(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690854	0	39	-1.0	-54.44	323.31	1.73	-52.71
CCNC(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690854	1	39	-1.0	-54.48	323.38	1.74	-52.74
CCNC(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690855	0	36	-1.0	-43.44	301.81	0.94	-42.50
CCNC(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690855	1	36	-1.0	-43.41	301.89	0.95	-42.46
CCCNC(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690856	0	39	-1.0	-43.20	323.31	1.71	-41.49
CCCNC(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690856	1	39	-1.0	-43.20	323.38	1.71	-41.49
CCCNC(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690857	0	42	-1.0	-54.38	344.81	2.50	-51.88
CCCNC(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690857	1	42	-1.0	-54.39	344.88	2.50	-51.89
CC(C)NC(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690858	0	42	-1.0	-54.44	343.93	2.54	-51.90
CC(C)NC(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690858	1	42	-1.0	-54.48	344.01	2.54	-51.94
NC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004690859	0	34	-1.0	-39.24	275.90	-0.79	-40.03
NC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004690859	1	34	-1.0	-39.24	275.98	-0.79	-40.03
O=C(C1=CC(F)=C(F)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690860	0	30	-1.0	-38.71	272.97	3.90	-34.81
O=C(C1=CC(F)=C(F)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690860	1	30	-1.0	-38.69	273.04	3.91	-34.78
CC1=CC=C(C(C)(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690861	0	42	-1.0	-42.84	323.56	6.23	-36.61
CC1=CC=C(C(C)(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690861	1	42	-1.0	-42.80	323.63	6.23	-36.57
CCC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690862	0	33	-1.0	-42.31	279.69	0.24	-42.07
CCC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690862	1	33	-1.0	-42.33	279.77	0.26	-42.07
O=C(CN1C=C2C=CC=CC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690863	0	36	-1.0	-56.69	307.81	4.42	-52.27
O=C(CN1C=C2C=CC=CC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690863	1	36	-1.0	-56.74	307.73	4.40	-52.34
CNC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004690864	0	37	-1.0	-39.48	298.61	0.67	-38.81
CNC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004690864	1	37	-1.0	-39.50	298.68	0.67	-38.83
COC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004690865	0	31	-1.0	-48.21	270.39	3.04	-45.17
COC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004690865	1	31	-1.0	-48.18	270.46	3.06	-45.12
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004690866	0	35	-1.0	-39.08	279.60	1.23	-37.85
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004690866	1	35	-1.0	-39.06	279.68	1.25	-37.81
O=C(C1=CN2C=CN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690867	0	33	-1.0	-42.97	287.04	4.50	-38.47
O=C(C1=CN2C=CN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690867	1	33	-1.0	-42.98	287.11	4.52	-38.46
CC1=CC=C(C(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690868	0	39	-1.0	-43.80	318.24	5.83	-37.97
CC1=CC=C(C(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690868	1	39	-1.0	-43.81	318.31	5.83	-37.98
O=C(CNCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690869	0	31	-1.0	-45.79	277.79	0.36	-45.43
O=C(CNCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690869	1	31	-1.0	-45.77	277.87	0.37	-45.40
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1Cl	REAL250004690870	0	33	-1.0	-44.18	285.47	4.65	-39.53
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004690870	1	33	-1.0	-44.19	285.55	4.67	-39.52
COCCOCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690871	0	34	-1.0	-48.77	288.92	1.38	-47.39
COCCOCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690871	1	34	-1.0	-48.82	288.99	1.39	-47.43
CC(C)C1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN1	REAL250004690872	0	36	-1.0	-44.73	298.25	2.99	-41.74
CC(C)C1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN1	REAL250004690872	1	36	-1.0	-44.70	298.32	3.00	-41.70
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CN(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(=O)C1CC1	REAL250004690874	0	37	-1.0	-49.99	309.06	3.31	-46.68
CN(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(=O)C1CC1	REAL250004690874	1	37	-1.0	-49.95	309.14	3.33	-46.62
COCC(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690875	0	37	-1.0	-55.78	314.54	0.27	-55.51
COCC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690875	1	37	-1.0	-55.81	314.61	0.28	-55.53
NC(=O)CSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690876	0	31	-1.0	-54.85	281.26	-0.81	-55.66
NC(=O)CSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690876	1	31	-1.0	-54.88	281.33	-0.80	-55.68
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O=C(CN1CCC(=O)NC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690880	0	35	-1.0	-50.44	298.28	0.21	-50.23
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C#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004690883	0	31	-1.0	-42.67	276.87	3.93	-38.74
C#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004690883	1	31	-1.0	-42.67	276.94	3.94	-38.73
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O=C(C1=CC=CC(C(F)F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690884	1	33	-1.0	-43.21	282.27	4.44	-38.77
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CCC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004690886	0	42	-1.0	-42.37	335.27	6.64	-35.73
CCC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004690886	1	42	-1.0	-42.34	335.35	6.66	-35.68
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O=C([C@H]1CCC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690889	1	31	-1.0	-50.14	261.32	-0.40	-50.54
CC1=CC=CC=C1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690890	0	39	-1.0	-42.40	317.49	6.05	-36.35
CC1=CC=CC=C1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690890	1	39	-1.0	-42.44	317.56	6.05	-36.39
COC(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690892	0	34	-1.0	-49.79	292.35	-0.50	-50.29
COC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690892	1	34	-1.0	-49.81	292.43	-0.49	-50.30
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O=C(C1=CC=C(F)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690893	1	29	-1.0	-43.09	251.23	1.75	-41.34
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O=C(C1=CC2=C(C=CS2)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690894	1	31	-1.0	-42.84	274.55	3.16	-39.68
COC(=O)NC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690895	0	37	-1.0	-35.94	294.28	0.40	-35.54
COC(=O)NC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690895	1	37	-1.0	-35.95	294.35	0.42	-35.53
O=C(CCCC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690896	0	38	-1.0	-48.89	317.80	4.58	-44.31
O=C(CCCC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690896	1	38	-1.0	-48.96	317.87	4.59	-44.37
O=C(C1=CC=C2NC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690897	0	34	-1.0	-46.29	281.37	3.61	-42.68
O=C(C1=CC=C2NC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690897	1	34	-1.0	-46.30	281.44	3.61	-42.69
COC(=O)NCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690898	0	37	-1.0	-46.57	313.84	0.31	-46.26
COC(=O)NCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690898	1	37	-1.0	-46.58	313.91	0.32	-46.26
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1CCN(C)CC1	REAL250004690899	0	43	-1.0	-43.33	322.25	-0.27	-43.60
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1CCN(C)CC1	REAL250004690899	1	43	-1.0	-43.31	322.33	-0.26	-43.57
COC(=O)N(C)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690900	0	40	-1.0	-50.64	333.48	2.90	-47.74
COC(=O)N(C)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690900	1	40	-1.0	-50.65	333.56	2.91	-47.74
CN1C=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004690901	0	33	-1.0	-61.00	285.01	2.71	-58.29
CN1C=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004690901	1	33	-1.0	-61.01	285.09	2.71	-58.30
CC1=CC=C2OC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC2=N1	REAL250004690902	0	35	-1.0	-43.69	300.70	3.26	-40.43
CC1=CC=C2OC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC2=N1	REAL250004690902	1	35	-1.0	-43.65	300.78	3.26	-40.39
CSC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004690903	0	31	-1.0	-45.46	279.45	3.72	-41.74
CSC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004690903	1	31	-1.0	-45.45	279.52	3.74	-41.71
CC1=NNC(C)=C1C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690904	0	39	-1.0	-46.81	307.40	2.55	-44.26
CC1=NNC(C)=C1C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690904	1	39	-1.0	-46.80	307.48	2.56	-44.24
C#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690905	0	31	-1.0	-45.77	272.32	2.89	-42.88
C#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690905	1	31	-1.0	-45.78	272.40	2.91	-42.87
O=C(CC1=CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690906	0	37	-1.0	-43.14	296.62	4.99	-38.15
O=C(CC1=CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690906	1	37	-1.0	-43.13	296.70	5.00	-38.13
CCC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004690907	0	41	-1.0	-41.81	307.03	4.86	-36.95
CCC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004690907	1	41	-1.0	-41.83	307.11	4.87	-36.96
O=C(C1=CN=C(C2CC2)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690908	0	33	-1.0	-42.01	290.75	3.28	-38.73
O=C(C1=CN=C(C2CC2)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690908	1	33	-1.0	-41.98	290.82	3.30	-38.68
CN1N=NC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC=C21	REAL250004690909	0	35	-1.0	-44.93	293.91	2.00	-42.93
CN1N=NC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC=C21	REAL250004690909	1	35	-1.0	-44.90	293.83	1.99	-42.91
CC(C)(C)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690910	0	41	-1.0	-42.86	318.94	5.03	-37.83
CC(C)(C)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690910	1	41	-1.0	-42.85	319.01	5.03	-37.82
CC(=O)C1=CSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690911	0	32	-1.0	-50.73	286.44	3.24	-47.49
CC(=O)C1=CSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690911	1	32	-1.0	-50.74	286.51	3.26	-47.48
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1F	REAL250004690912	0	33	-1.0	-41.74	276.73	4.26	-37.48
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1F	REAL250004690912	1	33	-1.0	-41.78	276.80	4.27	-37.51
COC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=NN1C	REAL250004690913	0	37	-1.0	-43.95	317.62	1.14	-42.81
COC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=NN1C	REAL250004690913	1	37	-1.0	-43.90	317.69	1.16	-42.74
O=C(COCC1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690914	0	38	-1.0	-50.07	312.25	2.54	-47.53
O=C(COCC1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690914	1	38	-1.0	-50.04	312.33	2.56	-47.48
O=C(C1COC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690915	0	35	-1.0	-46.46	289.39	3.60	-42.86
O=C(C1COC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690915	1	35	-1.0	-46.44	289.47	3.60	-42.84
O=C(C1=COC2=CC=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004690916	0	33	-1.0	-47.36	278.81	4.04	-43.32
O=C(C1=COC2=CC=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004690916	1	33	-1.0	-47.36	278.88	4.06	-43.30
COC(=O)N[C@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004690917	0	40	-1.0	-40.52	318.94	1.06	-39.46
COC(=O)N[C@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004690917	1	40	-1.0	-40.48	319.01	1.08	-39.40
O=C(C=CC1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690918	0	38	-1.0	-44.03	308.01	3.23	-40.80
O=C(C=CC1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690918	1	38	-1.0	-44.05	308.09	3.25	-40.80
O=C(C1=CC=NC(C2CC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690919	0	35	-1.0	-40.99	297.09	4.17	-36.82
O=C(C1=CC=NC(C2CC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690919	1	35	-1.0	-40.96	297.17	4.17	-36.79
CS(=O)(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690920	0	35	-1.0	-58.40	305.85	0.11	-58.29
CS(=O)(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690920	1	35	-1.0	-58.36	305.92	0.12	-58.24
CC1=NN(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690921	0	33	-1.0	-46.63	273.13	2.01	-44.62
CC1=NN(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690921	1	33	-1.0	-46.63	273.20	2.02	-44.61
CSC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004690922	0	31	-1.0	-40.67	280.46	3.26	-37.41
CSC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004690922	1	31	-1.0	-40.70	280.54	3.26	-37.44
CC(CC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690923	0	39	-1.0	-42.16	316.48	5.85	-36.31
CC(CC1=CC=CC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690923	1	39	-1.0	-42.17	316.56	5.86	-36.31
CCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690924	0	33	-1.0	-44.59	276.52	2.27	-42.32
CCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690924	1	33	-1.0	-44.55	276.44	2.26	-42.29
COC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004690925	0	32	-1.0	-42.27	272.12	-1.75	-44.02
COC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004690925	1	32	-1.0	-42.29	272.04	-1.76	-44.05
CCCCOCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690926	0	36	-1.0	-45.84	298.29	3.71	-42.13
CCCCOCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690926	1	36	-1.0	-45.82	298.36	3.73	-42.09
CC(C)(C)C(=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690927	0	34	-1.0	-37.45	275.00	2.78	-34.67
CC(C)(C)C(=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690927	1	34	-1.0	-37.49	275.08	2.79	-34.70
O=C(CC1=CC=C(Cl)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690929	0	32	-1.0	-46.46	292.51	3.42	-43.04
O=C(CC1=CC=C(Cl)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690929	1	32	-1.0	-46.45	292.43	3.41	-43.04
CCN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CC1=O	REAL250004690930	0	35	-1.0	-40.89	296.84	2.23	-38.66
CCN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CC1=O	REAL250004690930	1	35	-1.0	-40.88	296.91	2.24	-38.64
O=C(C(O)C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690932	0	34	-1.0	-43.22	282.08	2.49	-40.73
O=C(C(O)C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690932	1	34	-1.0	-43.23	282.15	2.49	-40.74
CCCCCC(O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690933	0	42	-1.0	-46.45	337.39	3.28	-43.17
CCCCCC(O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690933	1	42	-1.0	-46.52	337.47	3.29	-43.23
CC1CCCCC1OCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690934	0	43	-1.0	-46.25	334.91	5.56	-40.69
CC1CCCCC1OCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690934	1	43	-1.0	-46.26	334.98	5.56	-40.70
O=C(CC1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690935	0	37	-1.0	-42.99	291.60	2.66	-40.33
O=C(CC1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690935	1	37	-1.0	-43.00	291.68	2.66	-40.34
CCC(CC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690936	0	42	-1.0	-42.17	328.58	6.24	-35.93
CCC(CC1=CC=CC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690936	1	42	-1.0	-42.19	328.65	6.25	-35.94
CC1=NC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690937	0	32	-1.0	-42.49	267.03	2.52	-39.97
CC1=NC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690937	1	32	-1.0	-42.50	267.11	2.54	-39.96
COC(=O)NC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004690938	0	40	-1.0	-40.82	316.50	0.63	-40.19
COC(=O)NC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004690938	1	40	-1.0	-40.80	316.57	0.64	-40.16
CSCC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690939	0	33	-1.0	-35.69	282.14	3.40	-32.29
CSCC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690939	1	33	-1.0	-35.71	282.22	3.42	-32.29
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1F	REAL250004690940	0	36	-1.0	-41.81	300.51	5.20	-36.61
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1F	REAL250004690940	1	36	-1.0	-41.84	300.58	5.22	-36.62
CC1=CC(=O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN1	REAL250004690941	0	33	-1.0	-64.56	286.65	2.23	-62.33
CC1=CC(=O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN1	REAL250004690941	1	33	-1.0	-64.55	286.73	2.25	-62.30
COC1=CC=CC(F)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690942	0	34	-1.0	-49.35	295.30	3.32	-46.03
COC1=CC=CC(F)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690942	1	34	-1.0	-49.32	295.37	3.33	-45.99
O=CNC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004690943	0	34	-1.0	-49.61	284.66	1.73	-47.88
O=CNC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004690943	1	34	-1.0	-49.61	284.73	1.75	-47.86
CC1=CC=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690944	0	32	-1.0	-42.30	267.36	2.51	-39.79
CC1=CC=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690944	1	32	-1.0	-42.32	267.43	2.52	-39.80
CC(C)(C)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004690945	0	38	-1.0	-40.37	315.02	4.20	-36.17
CC(C)(C)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004690945	1	38	-1.0	-40.36	314.94	4.20	-36.16
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004690946	0	37	-1.0	-43.26	301.68	3.61	-39.65
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004690946	1	37	-1.0	-43.30	301.75	3.62	-39.68
CCN1CCOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004690947	0	39	-1.0	-44.04	303.91	1.10	-42.94
CCN1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004690947	1	39	-1.0	-44.06	303.99	1.11	-42.95
O=C(C1=C(F)C=C(F)C=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004690948	0	30	-1.0	-42.64	278.79	4.09	-38.55
O=C(C1=C(F)C=C(F)C=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004690948	1	30	-1.0	-42.64	278.87	4.10	-38.54
CC1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004690949	0	39	-1.0	-42.05	292.97	4.73	-37.32
CC1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004690949	1	39	-1.0	-42.08	293.04	4.74	-37.34
CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1CCCC1=O	REAL250004690950	0	40	-1.0	-54.74	316.30	4.81	-49.93
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1CCCC1=O	REAL250004690950	1	40	-1.0	-54.72	316.37	4.83	-49.89
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004690951	0	35	-1.0	-42.75	291.48	1.50	-41.25
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=CO1	REAL250004690951	1	35	-1.0	-42.72	291.41	1.50	-41.22
CN(C)C(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690952	0	39	-1.0	-55.14	319.59	2.85	-52.29
CN(C)C(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690952	1	39	-1.0	-55.16	319.67	2.85	-52.31
CC1=NN(C)C=C1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690953	0	39	-1.0	-45.72	325.67	3.91	-41.81
CC1=NN(C)C=C1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690953	1	39	-1.0	-45.72	325.74	3.92	-41.80
CC1=NC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004690954	0	35	-1.0	-43.20	308.38	3.29	-39.91
CC1=NC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004690954	1	35	-1.0	-43.21	308.46	3.30	-39.91
CC(=CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1C	REAL250004690955	0	40	-1.0	-41.55	329.03	6.61	-34.94
CC(=CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1C	REAL250004690955	1	40	-1.0	-41.54	329.11	6.63	-34.91
O=C(COC1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690956	0	38	-1.0	-47.49	308.38	2.41	-45.08
O=C(COC1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690956	1	38	-1.0	-47.47	308.45	2.42	-45.05
CCCCC(CC)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690957	0	44	-1.0	-42.53	334.26	5.85	-36.68
CCCCC(CC)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690957	1	44	-1.0	-42.49	334.34	5.87	-36.62
O=C(CC1CCC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690958	0	40	-1.0	-45.71	317.97	6.53	-39.18
O=C(CC1CCC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690958	1	40	-1.0	-45.70	318.04	6.54	-39.16
CC1CCCC(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004690959	0	43	-1.0	-45.74	338.02	5.41	-40.33
CC1CCCC(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004690959	1	43	-1.0	-45.73	338.09	5.42	-40.31
CC1=CC=CC=C1C(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690960	0	42	-1.0	-42.16	333.00	6.54	-35.62
CC1=CC=CC=C1C(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690960	1	42	-1.0	-42.16	333.07	6.55	-35.61
CC(NS(C)(=O)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690961	0	34	-1.0	-53.04	291.83	-2.36	-55.40
CC(NS(C)(=O)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690961	1	34	-1.0	-53.03	291.90	-2.35	-55.38
O=C(C1CCS(=O)(=O)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690962	0	36	-1.0	-52.28	300.35	0.18	-52.10
O=C(C1CCS(=O)(=O)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690962	1	36	-1.0	-52.28	300.43	0.19	-52.09
O=C(C1CCSCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690963	0	34	-1.0	-42.53	282.28	3.87	-38.66
O=C(C1CCSCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690963	1	34	-1.0	-42.47	282.35	3.87	-38.60
CC(C)N1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004690964	0	36	-1.0	-45.06	298.76	3.36	-41.70
CC(C)N1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004690964	1	36	-1.0	-45.02	298.68	3.35	-41.67
CC(CC1CCCCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690965	0	45	-1.0	-42.14	338.85	6.09	-36.05
CC(CC1CCCCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690965	1	45	-1.0	-42.16	338.93	6.09	-36.07
CC1CCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004690966	0	42	-1.0	-42.83	314.38	5.42	-37.41
CC1CCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004690966	1	42	-1.0	-42.89	314.45	5.44	-37.45
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)(C)C	REAL250004690967	0	38	-1.0	-41.61	282.40	3.77	-37.84
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)(C)C	REAL250004690967	1	38	-1.0	-41.68	282.47	3.78	-37.90
CC1=NOC(COCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004690968	0	35	-1.0	-52.94	306.77	0.78	-52.16
CC1=NOC(COCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004690968	1	35	-1.0	-52.97	306.85	0.79	-52.18
CC(CC1CCCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690969	0	42	-1.0	-42.33	322.43	5.52	-36.81
CC(CC1CCCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690969	1	42	-1.0	-42.35	322.50	5.52	-36.83
CCC(CC1CCCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690970	0	45	-1.0	-42.46	341.79	6.18	-36.28
CCC(CC1CCCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690970	1	45	-1.0	-42.41	341.86	6.18	-36.23
O=C(CCC1CCCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690971	0	40	-1.0	-42.93	316.72	3.70	-39.23
O=C(CCC1CCCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690971	1	40	-1.0	-42.94	316.80	3.70	-39.24
CCC(OC1CCCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690972	0	43	-1.0	-45.83	330.03	5.23	-40.60
CCC(OC1CCCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690972	1	43	-1.0	-45.84	330.10	5.24	-40.60
CC(OC1CCCCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690973	0	43	-1.0	-45.49	328.84	5.15	-40.34
CC(OC1CCCCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690973	1	43	-1.0	-45.52	328.92	5.16	-40.36
CCC1=NC(C)=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690974	0	37	-1.0	-39.84	305.01	3.01	-36.83
CCC1=NC(C)=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690974	1	37	-1.0	-39.88	305.09	3.02	-36.86
CCCCCCC(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690975	0	47	-1.0	-42.82	357.43	6.49	-36.33
CCCCCCC(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690975	1	47	-1.0	-42.85	357.51	6.50	-36.35
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)S(C)(=O)=O	REAL250004690976	0	35	-1.0	-59.45	282.61	-0.68	-60.13
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004690976	1	35	-1.0	-59.42	282.68	-0.67	-60.09
N#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004690977	0	30	-1.0	-42.40	270.55	3.15	-39.25
N#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004690977	1	30	-1.0	-42.40	270.47	3.14	-39.26
CC(C)C1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004690978	0	35	-1.0	-38.64	294.40	3.22	-35.42
CC(C)C1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004690978	1	35	-1.0	-38.63	294.47	3.23	-35.40
O=C(CC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690979	0	32	-1.0	-46.23	275.64	2.99	-43.24
O=C(CC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690979	1	32	-1.0	-46.21	275.57	2.98	-43.23
CC1=CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004690981	0	32	-1.0	-50.91	276.91	2.95	-47.96
CC1=CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004690981	1	32	-1.0	-50.90	276.98	2.96	-47.94
O=C(CC1(O)CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690982	0	40	-1.0	-46.13	307.54	3.02	-43.11
O=C(CC1(O)CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690982	1	40	-1.0	-46.14	307.62	3.03	-43.11
CN(C)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004690983	0	37	-1.0	-44.20	298.69	3.49	-40.71
CN(C)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004690983	1	37	-1.0	-44.23	298.62	3.49	-40.74
CC(OC1CCCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690984	0	40	-1.0	-45.75	312.12	4.54	-41.21
CC(OC1CCCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690984	1	40	-1.0	-45.80	312.19	4.56	-41.24
O=C(C1CC2CCC1O2)N1CCC(C2=N[N-]N=N2)C1	REAL250004690985	0	35	-1.0	-41.56	272.85	2.01	-39.55
O=C(C1CC2CCC1O2)N1CCC(C2=NN=N[N-]2)C1	REAL250004690985	1	35	-1.0	-41.56	272.92	2.02	-39.54
COC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC(C)=C1	REAL250004690986	0	34	-1.0	-48.03	292.17	3.83	-44.20
COC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC(C)=C1	REAL250004690986	1	34	-1.0	-48.03	292.25	3.84	-44.19
NC1=NC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690987	0	30	-1.0	-42.40	254.99	0.01	-42.39
NC1=NC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690987	1	30	-1.0	-42.42	254.92	-0.00	-42.42
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=NN1CC	REAL250004690988	0	38	-1.0	-43.31	313.88	2.62	-40.69
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=NN1CC	REAL250004690988	1	38	-1.0	-43.31	313.96	2.64	-40.67
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC(F)=C1	REAL250004690989	0	36	-1.0	-46.34	301.74	5.25	-41.09
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC(F)=C1	REAL250004690989	1	36	-1.0	-46.34	301.81	5.26	-41.08
CC(=O)C1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690990	0	35	-1.0	-54.24	293.62	5.67	-48.57
CC(=O)C1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690990	1	35	-1.0	-54.24	293.69	5.68	-48.56
O=C(NC1CC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690991	0	31	-1.0	-38.13	266.55	0.26	-37.87
O=C(NC1CC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690991	1	31	-1.0	-38.12	266.62	0.28	-37.84
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=NN1C	REAL250004690992	0	32	-1.0	-43.77	269.69	1.01	-42.76
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=NN1C	REAL250004690992	1	32	-1.0	-43.72	269.76	1.03	-42.69
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CS1	REAL250004690993	0	33	-1.0	-36.51	287.22	4.34	-32.17
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CS1	REAL250004690993	1	33	-1.0	-36.49	287.29	4.35	-32.14
CC(C)(C)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004690994	0	38	-1.0	-42.63	297.45	4.22	-38.41
CC(C)(C)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004690994	1	38	-1.0	-42.62	297.52	4.24	-38.38
O=C(C1=CC=C(Cl)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690995	0	29	-1.0	-40.41	266.46	3.25	-37.16
O=C(C1=CC=C(Cl)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690995	1	29	-1.0	-40.41	266.39	3.25	-37.16
O=C(C1=CC2=C(C=CO2)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690996	0	30	-1.0	-43.47	269.78	3.03	-40.44
O=C(C1=CC2=C(C=CO2)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690996	1	30	-1.0	-43.49	269.85	3.05	-40.44
O=C(CC1(O)CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004690997	0	37	-1.0	-41.79	290.03	2.17	-39.62
O=C(CC1(O)CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004690997	1	37	-1.0	-41.82	290.10	2.19	-39.63
CC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(=O)N1	REAL250004690998	0	36	-1.0	-58.71	303.03	2.07	-56.64
CC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004690998	1	36	-1.0	-58.72	303.10	2.08	-56.64
O=C(C1CC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004690999	0	34	-1.0	-42.63	282.98	5.18	-37.45
O=C(C1CC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004690999	1	34	-1.0	-42.66	283.06	5.19	-37.47
CC1=CC=CC(C(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691000	0	39	-1.0	-43.20	318.52	5.82	-37.38
CC1=CC=CC(C(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691000	1	39	-1.0	-43.23	318.60	5.83	-37.40
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CSC=C1	REAL250004691001	0	33	-1.0	-42.47	288.76	4.18	-38.29
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CSC=C1	REAL250004691001	1	33	-1.0	-42.46	288.83	4.19	-38.27
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004691002	0	32	-1.0	-42.68	271.48	0.87	-41.81
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=CO1	REAL250004691002	1	32	-1.0	-42.72	271.41	0.87	-41.85
O=C(C1=NC=CN2C=CN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004691004	0	32	-1.0	-53.81	276.40	3.45	-50.36
O=C(C1=NC=CN2C=CN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004691004	1	32	-1.0	-53.79	276.33	3.44	-50.35
CCCCSCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691005	0	39	-1.0	-41.05	329.91	5.49	-35.56
CCCCSCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691005	1	39	-1.0	-41.08	329.98	5.50	-35.58
CC(C)(CC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691006	0	42	-1.0	-42.31	320.80	5.75	-36.56
CC(C)(CC1=CC=CC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691006	1	42	-1.0	-42.31	320.88	5.77	-36.54
O=C(C=CC1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691007	0	40	-1.0	-42.43	317.07	5.63	-36.80
O=C(C=CC1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691007	1	40	-1.0	-42.48	317.14	5.64	-36.84
CC(=O)N[C@@H](CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(N)=O	REAL250004691008	0	37	-1.0	-53.77	315.86	-2.52	-56.29
CC(=O)N[C@@H](CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(N)=O	REAL250004691008	1	37	-1.0	-53.76	315.93	-2.50	-56.26
CC(OC1=CC=CN=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691009	0	36	-1.0	-47.73	298.55	3.34	-44.39
CC(OC1=CC=CN=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691009	1	36	-1.0	-47.68	298.48	3.34	-44.34
CC1CCC(=CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691010	0	40	-1.0	-42.32	311.37	5.47	-36.85
CC1CCC(=CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691010	1	40	-1.0	-42.34	311.45	5.47	-36.87
CSCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691011	0	36	-1.0	-43.18	308.45	4.57	-38.61
CSCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691011	1	36	-1.0	-43.21	308.52	4.58	-38.63
CCOC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004691012	0	36	-1.0	-44.67	299.34	1.26	-43.41
CCOC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004691012	1	36	-1.0	-44.66	299.26	1.25	-43.41
O=C(CC1CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691013	0	34	-1.0	-44.93	275.09	1.82	-43.11
O=C(CC1CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691013	1	34	-1.0	-44.94	275.17	1.84	-43.10
CC1=NC=C(Cl)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691014	0	31	-1.0	-40.30	279.33	2.97	-37.33
CC1=NC=C(Cl)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691014	1	31	-1.0	-40.35	279.40	2.99	-37.36
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(O)CC2=CC=CC=C2C1	REAL250004691015	0	38	-1.0	-41.12	309.31	2.65	-38.47
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(O)CC2=CC=CC=C2C1	REAL250004691015	1	38	-1.0	-41.11	309.38	2.67	-38.44
CC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C2C=CC=CN12	REAL250004691016	0	36	-1.0	-50.92	302.66	5.50	-45.42
CC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C2C=CC=CN12	REAL250004691016	1	36	-1.0	-50.92	302.73	5.51	-45.41
NC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)NC(=O)NC1=O	REAL250004691017	0	32	-1.0	-39.86	282.71	-3.99	-43.85
NC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)NC(=O)NC1=O	REAL250004691017	1	32	-1.0	-39.86	282.79	-3.98	-43.84
NC(=O)C1=NC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691018	0	32	-1.0	-55.05	283.20	-1.82	-56.87
NC(=O)C1=NC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691018	1	32	-1.0	-55.05	283.13	-1.83	-56.88
CCOC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691019	0	36	-1.0	-41.58	307.56	3.87	-37.71
CCOC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691019	1	36	-1.0	-41.62	307.63	3.87	-37.75
CC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691020	0	39	-1.0	-35.61	301.87	4.77	-30.84
CC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691020	1	39	-1.0	-35.65	301.95	4.78	-30.87
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004691022	0	32	-1.0	-40.76	277.07	-0.38	-41.14
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004691022	1	32	-1.0	-40.78	277.00	-0.39	-41.17
O=C(C1=CC=NC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691023	0	29	-1.0	-43.99	254.87	2.05	-41.94
O=C(C1=CC=NC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691023	1	29	-1.0	-43.99	254.79	2.05	-41.94
CCC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691024	0	39	-1.0	-44.26	323.61	6.22	-38.04
CCC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691024	1	39	-1.0	-44.23	323.68	6.22	-38.01
O=C(C(O)C1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691026	0	38	-1.0	-41.43	294.35	0.39	-41.04
O=C(C(O)C1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691026	1	38	-1.0	-41.45	294.42	0.40	-41.05
O=C(C1CCCCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691028	0	42	-1.0	-41.98	303.77	5.00	-36.98
O=C(C1CCCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691028	1	42	-1.0	-41.99	303.84	5.01	-36.98
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CO1	REAL250004691029	0	33	-1.0	-38.73	279.52	4.00	-34.73
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CO1	REAL250004691029	1	33	-1.0	-38.74	279.59	4.00	-34.74
CC1=CC(F)=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691030	0	33	-1.0	-43.82	277.87	4.30	-39.52
CC1=CC(F)=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691030	1	33	-1.0	-43.87	277.94	4.32	-39.55
CC1CCC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691031	0	40	-1.0	-43.07	319.89	3.64	-39.43
CC1CCC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691031	1	40	-1.0	-43.07	319.97	3.65	-39.42
CCC(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691032	0	38	-1.0	-41.65	288.14	4.14	-37.51
CCC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691032	1	38	-1.0	-41.67	288.21	4.16	-37.51
O=C(C1CCCS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691033	0	31	-1.0	-42.46	263.94	3.34	-39.12
O=C(C1CCCS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691033	1	31	-1.0	-42.49	264.01	3.36	-39.13
COCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004691034	0	33	-1.0	-42.07	287.45	1.34	-40.73
COCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004691034	1	33	-1.0	-42.08	287.53	1.35	-40.73
CCCC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691035	0	35	-1.0	-41.62	302.52	3.15	-38.47
CCCC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691035	1	35	-1.0	-41.65	302.59	3.15	-38.50
O=C(C1=CC=NC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691036	0	29	-1.0	-42.14	263.53	2.45	-39.69
O=C(C1=CC=NC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691036	1	29	-1.0	-42.13	263.46	2.45	-39.68
O=C(CCC1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691037	0	40	-1.0	-44.36	314.05	3.35	-41.01
O=C(CCC1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691037	1	40	-1.0	-44.39	314.12	3.36	-41.03
CC1=CC=C(C(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691038	0	36	-1.0	-47.12	301.88	4.89	-42.23
CC1=CC=C(C(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691038	1	36	-1.0	-47.10	301.95	4.89	-42.21
CN1CCOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691039	0	36	-1.0	-44.38	286.27	0.36	-44.02
CN1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691039	1	36	-1.0	-44.44	286.35	0.38	-44.06
CC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691040	0	32	-1.0	-41.25	272.13	0.11	-41.14
CC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691040	1	32	-1.0	-41.25	272.20	0.13	-41.12
CN(C)C(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691041	0	33	-1.0	-55.28	274.58	2.76	-52.52
CN(C)C(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691041	1	33	-1.0	-55.28	274.65	2.78	-52.50
O=C(C1=CC=CC(F)=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691042	0	30	-1.0	-45.10	274.30	4.26	-40.84
O=C(C1=CC=CC(F)=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691042	1	30	-1.0	-45.13	274.37	4.27	-40.86
CC1=NC(SCC(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1	REAL250004691043	0	33	-1.0	-47.55	299.41	2.29	-45.26
CC1=NC(SCC(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1	REAL250004691043	1	33	-1.0	-47.57	299.48	2.30	-45.27
O=C(CCCC1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691044	0	42	-1.0	-42.98	327.93	5.93	-37.05
O=C(CCCC1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691044	1	42	-1.0	-43.01	328.00	5.95	-37.06
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C1CC1	REAL250004691045	0	37	-1.0	-45.60	308.95	3.98	-41.62
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C1CC1	REAL250004691045	1	37	-1.0	-45.62	309.03	3.98	-41.64
CCCCCCC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691046	0	44	-1.0	-35.69	344.14	6.04	-29.65
CCCCCCC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691046	1	44	-1.0	-35.67	344.21	6.05	-29.62
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004691047	0	29	-1.0	-43.50	256.36	2.63	-40.87
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004691047	1	29	-1.0	-43.50	256.44	2.63	-40.87
CCCCCC(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691048	0	44	-1.0	-42.42	341.67	6.11	-36.31
CCCCCC(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691048	1	44	-1.0	-42.42	341.74	6.13	-36.29
O=C(C1=CC=CC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691049	0	30	-1.0	-42.42	255.66	1.15	-41.27
O=C(C1=CC=CC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691049	1	30	-1.0	-42.39	255.73	1.15	-41.24
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004691050	0	39	-1.0	-43.08	301.03	4.69	-38.39
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004691050	1	39	-1.0	-43.10	301.11	4.71	-38.39
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004691051	0	33	-1.0	-46.04	281.20	4.46	-41.58
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004691051	1	33	-1.0	-46.07	281.28	4.46	-41.61
NC(=O)C1=CNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691052	0	32	-1.0	-55.12	274.73	-1.29	-56.41
NC(=O)C1=CNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691052	1	32	-1.0	-55.08	274.80	-1.29	-56.37
CC1=CSC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691053	0	30	-1.0	-42.80	258.11	3.28	-39.52
CC1=CSC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691053	1	30	-1.0	-42.78	258.19	3.30	-39.48
CC(C)C(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691054	0	42	-1.0	-43.84	334.58	6.28	-37.56
CC(C)C(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691054	1	42	-1.0	-43.83	334.65	6.28	-37.55
O=C(C1=C2NC=CC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691055	0	34	-1.0	-43.82	285.69	3.77	-40.05
O=C(C1=C2NC=CC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691055	1	34	-1.0	-43.76	285.77	3.78	-39.98
O=C(CC1=CC(F)=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691056	0	33	-1.0	-44.98	292.55	4.88	-40.10
O=C(CC1=CC(F)=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691056	1	33	-1.0	-44.97	292.62	4.88	-40.09
N#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691057	0	28	-1.0	-41.00	263.93	3.31	-37.69
N#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691057	1	28	-1.0	-41.02	264.00	3.32	-37.70
CC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691058	0	33	-1.0	-42.01	277.17	3.58	-38.43
CC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691058	1	33	-1.0	-42.01	277.25	3.59	-38.42
NC(=O)CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004691059	0	33	-1.0	-53.68	291.15	-2.42	-56.10
NC(=O)CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004691059	1	33	-1.0	-53.68	291.07	-2.42	-56.10
O=C(CCN1C=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691060	0	34	-1.0	-41.52	287.92	4.63	-36.89
O=C(CCN1C=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691060	1	34	-1.0	-41.58	287.99	4.64	-36.94
O=C(C1CCC2=CNN=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691061	0	37	-1.0	-41.16	299.45	2.68	-38.48
O=C(C1CCC2=CNN=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691061	1	37	-1.0	-41.15	299.52	2.70	-38.45
C#CCOC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691062	0	36	-1.0	-45.87	307.09	4.33	-41.54
C#CCOC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691062	1	36	-1.0	-45.91	307.16	4.35	-41.56
C=CCOCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691063	0	37	-1.0	-45.77	310.64	3.17	-42.60
C=CCOCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691063	1	37	-1.0	-45.78	310.71	3.18	-42.60
O=C(C1CC1C1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691064	0	43	-1.0	-42.79	334.05	6.38	-36.41
O=C(C1CC1C1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691064	1	43	-1.0	-42.82	334.13	6.40	-36.42
CC(C)CC(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691065	0	42	-1.0	-51.77	340.04	2.26	-49.51
CC(C)CC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691065	1	42	-1.0	-51.79	340.12	2.27	-49.52
CC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691066	0	32	-1.0	-43.88	266.51	2.47	-41.41
CC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691066	1	32	-1.0	-43.87	266.44	2.47	-41.40
O=C(C1=CC=CC2=CN=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691067	0	35	-1.0	-46.99	292.22	4.18	-42.81
O=C(C1=CC=CC2=CN=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691067	1	35	-1.0	-46.99	292.15	4.17	-42.82
O=C(CCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691068	0	29	-1.0	-41.12	260.35	2.93	-38.19
O=C(CCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691068	1	29	-1.0	-41.13	260.42	2.95	-38.18
O=C(C1CC12CCOCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691069	0	38	-1.0	-42.74	298.77	2.92	-39.82
O=C(C1CC12CCOCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691069	1	38	-1.0	-42.75	298.85	2.94	-39.81
NC(=O)N1CCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691071	0	36	-1.0	-55.82	289.67	0.87	-54.95
NC(=O)N1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691071	1	36	-1.0	-55.79	289.74	0.87	-54.92
O=C(CC1CCCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691072	0	42	-1.0	-42.71	312.14	5.43	-37.28
O=C(CC1CCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691072	1	42	-1.0	-42.70	312.21	5.44	-37.26
N#CC1=CNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691073	0	29	-1.0	-47.18	258.82	2.41	-44.77
N#CC1=CNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691073	1	29	-1.0	-47.21	258.90	2.41	-44.80
O=C(C#CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691074	0	32	-1.0	-42.23	287.89	5.41	-36.82
O=C(C#CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691074	1	32	-1.0	-42.26	287.96	5.43	-36.83
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CN(C)N=C1	REAL250004691075	0	36	-1.0	-47.97	302.41	3.03	-44.94
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CN(C)N=C1	REAL250004691075	1	36	-1.0	-47.97	302.33	3.02	-44.95
O=C(C1=CN2N=NN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691076	0	31	-1.0	-43.97	277.21	2.08	-41.89
O=C(C1=CN2N=NN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691076	1	31	-1.0	-43.96	277.14	2.06	-41.90
CCCCCC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691077	0	44	-1.0	-42.92	326.98	5.23	-37.69
CCCCCC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691077	1	44	-1.0	-42.94	327.06	5.25	-37.69
O=C(CCC1=COC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691078	0	33	-1.0	-43.80	282.87	3.52	-40.28
O=C(CCC1=COC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691078	1	33	-1.0	-43.80	282.94	3.54	-40.26
CC(C)CC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691079	0	41	-1.0	-42.80	297.96	4.62	-38.18
CC(C)CC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691079	1	41	-1.0	-42.79	298.03	4.63	-38.16
O=C(CCC1CCCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691080	0	40	-1.0	-43.27	313.97	3.36	-39.91
O=C(CCC1CCCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691080	1	40	-1.0	-43.29	314.05	3.37	-39.92
CC1=CC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691081	0	32	-1.0	-43.48	265.82	3.42	-40.06
CC1=CC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691081	1	32	-1.0	-43.47	265.75	3.41	-40.06
CN1N=CC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN=C21	REAL250004691082	0	35	-1.0	-45.52	294.57	2.74	-42.78
CN1N=CC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CN=C21	REAL250004691082	1	35	-1.0	-45.49	294.50	2.73	-42.76
O=C(C1CSCCS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691083	0	32	-1.0	-41.70	283.13	3.76	-37.94
O=C(C1CSCCS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691083	1	32	-1.0	-41.69	283.20	3.77	-37.92
O=C(CCOC1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691084	0	41	-1.0	-42.39	329.33	2.11	-40.28
O=C(CCOC1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691084	1	41	-1.0	-42.42	329.40	2.11	-40.31
CC1(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004691085	0	39	-1.0	-41.56	298.32	4.50	-37.06
CC1(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004691085	1	39	-1.0	-41.55	298.39	4.52	-37.03
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(F)C=C1F	REAL250004691086	0	33	-1.0	-42.74	286.51	4.48	-38.26
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(F)C=C1F	REAL250004691086	1	33	-1.0	-42.71	286.59	4.49	-38.22
O=C(C1=CC=C(F)C(F)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691087	0	30	-1.0	-45.09	272.37	3.90	-41.19
O=C(C1=CC=C(F)C(F)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691087	1	30	-1.0	-45.11	272.44	3.90	-41.21
O=C(CCC1=NN=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691088	0	32	-1.0	-47.32	276.11	2.98	-44.34
O=C(CCC1=NN=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691088	1	32	-1.0	-47.33	276.18	2.98	-44.35
CC1=NOC(C(F)F)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691089	0	32	-1.0	-42.90	291.53	3.14	-39.76
CC1=NOC(C(F)F)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691089	1	32	-1.0	-42.93	291.60	3.15	-39.78
CNS(=O)(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691090	0	31	-1.0	-54.54	277.15	-2.78	-57.32
CNS(=O)(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691090	1	31	-1.0	-54.58	277.22	-2.76	-57.34
CN1C(=O)NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004691091	0	33	-1.0	-54.55	288.62	0.39	-54.16
CN1C(=O)NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004691091	1	33	-1.0	-54.52	288.69	0.40	-54.12
O=C(CCC1CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691092	0	37	-1.0	-44.96	296.17	2.55	-42.41
O=C(CCC1CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691092	1	37	-1.0	-44.98	296.24	2.57	-42.41
N#CC1=CSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691093	0	28	-1.0	-44.46	263.24	3.12	-41.34
N#CC1=CSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691093	1	28	-1.0	-44.46	263.31	3.13	-41.33
CC(C)C1=NN(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691094	0	39	-1.0	-41.11	312.45	3.31	-37.80
CC(C)C1=NN(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691094	1	39	-1.0	-41.11	312.53	3.31	-37.80
CC(C)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004691095	0	39	-1.0	-45.41	318.81	3.74	-41.67
CC(C)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004691095	1	39	-1.0	-45.37	318.89	3.74	-41.63
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(CC2=CC=CC=C2)CC1	REAL250004691096	0	40	-1.0	-46.24	328.83	6.53	-39.71
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(CC2=CC=CC=C2)CC1	REAL250004691096	1	40	-1.0	-46.24	328.90	6.54	-39.70
O=C(N1CCC(C2=N[N-]N=N2)C1)C(F)(F)C(F)F	REAL250004691097	0	26	-1.0	-36.33	241.77	2.04	-34.29
O=C(N1CCC(C2=NN=N[N-]2)C1)C(F)(F)C(F)F	REAL250004691097	1	26	-1.0	-36.32	241.84	2.05	-34.27
O=C(C1=NC=NC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691098	0	28	-1.0	-40.76	257.57	3.06	-37.70
O=C(C1=NC=NC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691098	1	28	-1.0	-40.73	257.50	3.05	-37.68
O=CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004691099	0	30	-1.0	-45.12	262.09	1.56	-43.56
O=CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004691099	1	30	-1.0	-45.13	262.16	1.56	-43.57
CC(CS(C)(=O)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691100	0	35	-1.0	-44.46	298.09	-0.05	-44.51
CC(CS(C)(=O)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691100	1	35	-1.0	-44.45	298.17	-0.03	-44.48
COC1=CSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691101	0	31	-1.0	-42.95	272.86	2.06	-40.89
COC1=CSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691101	1	31	-1.0	-42.95	272.93	2.08	-40.87
CC(=O)N1CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691102	0	40	-1.0	-51.65	312.20	2.30	-49.35
CC(=O)N1CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691102	1	40	-1.0	-51.68	312.27	2.31	-49.37
CC(C)CCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691103	0	44	-1.0	-42.79	345.78	6.18	-36.61
CC(C)CCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691103	1	44	-1.0	-42.83	345.85	6.19	-36.64
CC1=CC=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691104	0	36	-1.0	-43.30	304.78	4.52	-38.78
CC1=CC=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691104	1	36	-1.0	-43.35	304.86	4.52	-38.83
COC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691105	0	33	-1.0	-42.13	280.22	1.57	-40.56
COC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691105	1	33	-1.0	-42.13	280.15	1.55	-40.58
O=C(COC1CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691106	0	35	-1.0	-46.59	290.71	1.58	-45.01
O=C(COC1CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691106	1	35	-1.0	-46.57	290.79	1.59	-44.98
O=C(C1CC12CCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691107	0	37	-1.0	-42.80	293.08	5.03	-37.77
O=C(C1CC12CCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691107	1	37	-1.0	-42.83	293.15	5.04	-37.79
O=CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004691108	0	29	-1.0	-44.02	264.42	2.42	-41.60
O=CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004691108	1	29	-1.0	-44.02	264.49	2.44	-41.58
O=C(C1CC(F)(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691109	0	30	-1.0	-41.81	260.60	3.21	-38.60
O=C(C1CC(F)(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691109	1	30	-1.0	-41.84	260.67	3.23	-38.61
O=C(C1=CC(=O)NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691110	0	30	-1.0	-49.62	265.45	0.87	-48.75
O=C(C1=CC(=O)NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691110	1	30	-1.0	-49.63	265.52	0.88	-48.75
CCC(CC)(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691111	0	41	-1.0	-43.88	294.37	3.84	-40.04
CCC(CC)(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691111	1	41	-1.0	-43.91	294.45	3.86	-40.05
COCCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691112	0	40	-1.0	-43.57	310.95	2.81	-40.76
COCCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691112	1	40	-1.0	-43.60	311.02	2.83	-40.77
CCC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691113	0	38	-1.0	-47.76	313.09	4.83	-42.93
CCC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691113	1	38	-1.0	-47.82	313.16	4.84	-42.98
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1F	REAL250004691114	0	34	-1.0	-41.96	285.73	2.93	-39.03
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1F	REAL250004691114	1	34	-1.0	-41.98	285.81	2.94	-39.04
CC1=NNC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691115	0	33	-1.0	-47.54	282.55	1.67	-45.87
CC1=NNC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691115	1	33	-1.0	-47.56	282.62	1.68	-45.88
CCC(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691116	0	42	-1.0	-43.28	328.52	6.13	-37.15
CCC(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691116	1	42	-1.0	-43.30	328.59	6.14	-37.16
O=C(C1=CC=CC(Cl)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691117	0	30	-1.0	-46.48	276.00	4.28	-42.20
O=C(C1=CC=CC(Cl)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691117	1	30	-1.0	-46.46	276.08	4.29	-42.17
O=C(CC1=CC=C(F)C=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691118	0	33	-1.0	-45.99	292.59	4.88	-41.11
O=C(CC1=CC=C(F)C=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691118	1	33	-1.0	-46.02	292.66	4.89	-41.13
O=C(CC1=CC=C(F)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691119	0	33	-1.0	-45.91	293.44	4.88	-41.03
O=C(CC1=CC=C(F)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691119	1	33	-1.0	-45.93	293.51	4.90	-41.03
O=C(CC1=C(F)C=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691120	0	33	-1.0	-45.33	291.35	4.82	-40.51
O=C(CC1=C(F)C=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691120	1	33	-1.0	-45.38	291.43	4.83	-40.55
COCC(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691121	0	36	-1.0	-44.78	291.88	2.24	-42.54
COCC(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691121	1	36	-1.0	-44.79	291.96	2.26	-42.53
O=C(C1CC1CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691122	0	40	-1.0	-45.12	333.28	6.96	-38.16
O=C(C1CC1CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691122	1	40	-1.0	-45.10	333.35	6.98	-38.12
O=C(CC1=CC=CC(F)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691123	0	33	-1.0	-47.31	292.47	4.85	-42.46
O=C(CC1=CC=CC(F)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691123	1	33	-1.0	-47.32	292.54	4.87	-42.45
CC(C)CC(C)OCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691124	0	45	-1.0	-41.51	355.99	4.68	-36.83
CC(C)CC(C)OCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691124	1	45	-1.0	-41.52	356.06	4.69	-36.83
O=C(CC1CCCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691125	0	37	-1.0	-45.53	294.82	3.70	-41.83
O=C(CC1CCCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691125	1	37	-1.0	-45.50	294.90	3.70	-41.80
CCN(CC)C(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691126	0	42	-1.0	-43.16	339.88	3.96	-39.20
CCN(CC)C(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691126	1	42	-1.0	-43.18	339.95	3.98	-39.20
CC1=CC(Cl)=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691127	0	33	-1.0	-43.34	288.19	4.73	-38.61
CC1=CC(Cl)=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691127	1	33	-1.0	-43.32	288.26	4.75	-38.57
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004691128	0	34	-1.0	-41.80	269.94	2.09	-39.71
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004691128	1	34	-1.0	-41.83	270.02	2.11	-39.72
CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)COC1	REAL250004691129	0	34	-1.0	-42.22	262.93	1.69	-40.53
CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)COC1	REAL250004691129	1	34	-1.0	-42.19	263.00	1.70	-40.49
CC(C)CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004691130	0	45	-1.0	-43.68	323.82	5.34	-38.34
CC(C)CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004691130	1	45	-1.0	-43.69	323.89	5.36	-38.33
CC1=NC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)S1	REAL250004691131	0	35	-1.0	-46.97	306.96	3.15	-43.82
CC1=NC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004691131	1	35	-1.0	-46.98	307.04	3.17	-43.81
CCCCCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004691132	0	47	-1.0	-42.80	351.59	6.21	-36.59
CCCCCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004691132	1	47	-1.0	-42.79	351.67	6.22	-36.57
CC(O)C1=CN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004691134	0	36	-1.0	-54.61	308.41	-1.11	-55.72
CC(O)C1=CN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004691134	1	36	-1.0	-54.61	308.49	-1.09	-55.70
CC(C)N1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691135	0	36	-1.0	-41.75	292.03	3.02	-38.73
CC(C)N1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691135	1	36	-1.0	-41.76	291.95	3.00	-38.76
O=C(CC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691136	0	32	-1.0	-46.23	275.64	2.99	-43.24
O=C(CC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691136	1	32	-1.0	-46.21	275.57	2.98	-43.23
O=C(CC1=CC=C(O)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691137	0	34	-1.0	-45.26	291.74	1.92	-43.34
O=C(CC1=CC=C(O)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691137	1	34	-1.0	-45.27	291.82	1.93	-43.34
CC1=CC=CC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691138	0	36	-1.0	-43.27	298.84	4.99	-38.28
CC1=CC=CC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691138	1	36	-1.0	-43.29	298.91	5.00	-38.29
O=C(C1CCNC(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691140	0	34	-1.0	-46.39	279.00	0.21	-46.18
O=C(C1CCNC(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691140	1	34	-1.0	-46.41	279.07	0.23	-46.18
O=C(C=CC1=CC=CC(CO)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691141	0	38	-1.0	-46.19	322.70	2.55	-43.64
O=C(C=CC1=CC=CC(CO)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691141	1	38	-1.0	-46.21	322.77	2.56	-43.65
CC1(C)CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691142	0	42	-1.0	-35.58	315.01	5.05	-30.53
CC1(C)CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691142	1	42	-1.0	-35.56	315.09	5.07	-30.49
COC(=O)C(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691143	0	35	-1.0	-41.44	292.66	3.15	-38.29
COC(=O)C(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691143	1	35	-1.0	-41.42	292.73	3.16	-38.26
O=C(C(F)=C1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691144	0	34	-1.0	-39.24	278.25	4.30	-34.94
O=C(C(F)=C1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691144	1	34	-1.0	-39.26	278.32	4.32	-34.94
CCC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691145	0	36	-1.0	-43.27	291.67	5.00	-38.27
CCC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691145	1	36	-1.0	-43.32	291.74	5.01	-38.31
O=C(C1CCCC2=NNC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691146	0	37	-1.0	-45.22	299.42	2.62	-42.60
O=C(C1CCCC2=NNC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691146	1	37	-1.0	-45.19	299.49	2.63	-42.56
COC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691147	0	33	-1.0	-39.93	294.30	2.89	-37.04
COC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691147	1	33	-1.0	-39.96	294.37	2.91	-37.05
CC1=CC(F)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004691148	0	33	-1.0	-43.12	286.49	4.49	-38.63
CC1=CC(F)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004691148	1	33	-1.0	-43.12	286.56	4.50	-38.62
CCOCCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691149	0	43	-1.0	-42.84	333.04	3.81	-39.03
CCOCCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691149	1	43	-1.0	-42.82	333.11	3.82	-39.00
CCCC(C)(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691150	0	36	-1.0	-40.50	283.75	0.75	-39.75
CCCC(C)(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691150	1	36	-1.0	-40.53	283.83	0.77	-39.76
O=C(C1=CC=CC2=NC=CN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691151	0	33	-1.0	-45.67	286.49	4.30	-41.37
O=C(C1=CC=CC2=NC=CN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691151	1	33	-1.0	-45.64	286.56	4.31	-41.33
O=C(N1CCC(C2=NN=N[N-]2)C1)C(F)(F)C1=CC=CC=N1	REAL250004691152	0	32	-1.0	-44.18	280.88	3.57	-40.61
O=C(N1CCC(C2=N[N-]N=N2)C1)C(F)(F)C1=CC=CC=N1	REAL250004691152	1	32	-1.0	-44.20	280.81	3.56	-40.64
CC1=CC=CC(F)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691153	0	33	-1.0	-46.28	285.60	4.51	-41.77
CC1=CC=CC(F)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691153	1	33	-1.0	-46.32	285.67	4.52	-41.80
O=C(C1=CC=C(F)C(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691154	0	30	-1.0	-42.61	272.61	4.12	-38.49
O=C(C1=CC=C(F)C(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691154	1	30	-1.0	-42.59	272.68	4.12	-38.47
O=C(C1=CN=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691155	0	29	-1.0	-40.48	251.48	1.90	-38.58
O=C(C1=CN=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691155	1	29	-1.0	-40.48	251.40	1.88	-38.60
CCCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691156	0	39	-1.0	-43.85	299.09	4.55	-39.30
CCCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691156	1	39	-1.0	-43.89	299.16	4.56	-39.33
CC1=CC(=O)NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691157	0	33	-1.0	-44.49	284.13	1.41	-43.08
CC1=CC(=O)NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691157	1	33	-1.0	-44.48	284.20	1.41	-43.07
CCCC(O)(CCC)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691159	0	45	-1.0	-40.92	342.09	4.02	-36.90
CCCC(O)(CCC)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691159	1	45	-1.0	-40.91	342.16	4.04	-36.87
CC(C)C1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691160	0	38	-1.0	-43.13	309.80	4.56	-38.57
CC(C)C1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691160	1	38	-1.0	-43.11	309.88	4.56	-38.55
N#CC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691161	0	30	-1.0	-56.52	277.08	3.03	-53.49
N#CC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691161	1	30	-1.0	-56.51	277.01	3.02	-53.49
CC1CC(C#N)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691162	0	34	-1.0	-40.90	282.82	3.50	-37.40
CC1CC(C#N)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691162	1	34	-1.0	-40.90	282.89	3.53	-37.37
O=C(C1=CNC(C2CC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691163	0	34	-1.0	-44.83	287.94	3.32	-41.51
O=C(C1=CNC(C2CC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691163	1	34	-1.0	-44.81	288.01	3.33	-41.48
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1Cl	REAL250004691164	0	33	-1.0	-41.68	285.47	4.66	-37.02
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004691164	1	33	-1.0	-41.60	285.54	4.68	-36.92
CC1CCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691165	0	39	-1.0	-42.79	304.51	5.01	-37.78
CC1CCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691165	1	39	-1.0	-42.77	304.58	5.03	-37.74
CCC(CC)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691166	0	38	-1.0	-42.66	291.30	4.31	-38.35
CCC(CC)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691166	1	38	-1.0	-42.64	291.38	4.32	-38.32
CC=C(C=CC(=O)N1CCC(C2=N[N-]N=N2)C1)CC	REAL250004691167	0	37	-1.0	-42.71	304.93	4.98	-37.73
CC=C(C=CC(=O)N1CCC(C2=NN=N[N-]2)C1)CC	REAL250004691167	1	37	-1.0	-42.74	305.00	4.99	-37.75
CC1CCC(=CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691168	0	37	-1.0	-42.91	296.19	4.96	-37.95
CC1CCC(=CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691168	1	37	-1.0	-42.92	296.26	4.98	-37.94
O=C(C1CCSC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691169	0	31	-1.0	-43.31	259.68	3.20	-40.11
O=C(C1CCSC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691169	1	31	-1.0	-43.36	259.76	3.21	-40.15
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)=C1CCCC1	REAL250004691170	0	37	-1.0	-43.16	296.98	4.78	-38.38
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)=C1CCCC1	REAL250004691170	1	37	-1.0	-43.14	297.05	4.80	-38.34
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(O)CCCCC1	REAL250004691171	0	37	-1.0	-40.42	284.88	1.31	-39.11
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(O)CCCCC1	REAL250004691171	1	37	-1.0	-40.44	284.96	1.32	-39.12
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(O)CCCC1	REAL250004691172	0	34	-1.0	-41.31	270.26	0.58	-40.73
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(O)CCCC1	REAL250004691172	1	34	-1.0	-41.31	270.33	0.59	-40.72
COCC(C)(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691173	0	34	-1.0	-39.84	277.93	-1.19	-41.03
COCC(C)(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691173	1	34	-1.0	-39.85	278.01	-1.18	-41.03
O=C(CC1CCSCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691174	0	37	-1.0	-43.21	300.48	4.71	-38.50
O=C(CC1CCSCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691174	1	37	-1.0	-43.24	300.56	4.72	-38.52
CCOC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004691175	0	42	-1.0	-44.32	329.55	4.52	-39.80
CCOC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004691175	1	42	-1.0	-44.29	329.62	4.53	-39.76
O=C(CN1C=C(C2CC2)N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691176	0	36	-1.0	-56.01	306.70	2.94	-53.07
O=C(CN1C=C(C2CC2)N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691176	1	36	-1.0	-55.97	306.78	2.95	-53.02
COCCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004691177	0	43	-1.0	-43.69	323.06	3.29	-40.40
COCCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004691177	1	43	-1.0	-43.66	323.14	3.30	-40.36
CCS(=O)(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691178	0	34	-1.0	-52.05	298.67	-1.87	-53.92
CCS(=O)(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691178	1	34	-1.0	-52.10	298.75	-1.86	-53.96
COC(=O)CC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691179	0	35	-1.0	-37.84	290.91	2.92	-34.92
COC(=O)CC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691179	1	35	-1.0	-37.83	290.98	2.93	-34.90
CC1=C(C)OC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691180	0	33	-1.0	-42.20	280.38	3.56	-38.64
CC1=C(C)OC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691180	1	33	-1.0	-42.20	280.45	3.58	-38.62
C=CCC(CC=C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691181	0	37	-1.0	-42.09	304.60	4.71	-37.38
C=CCC(CC=C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691181	1	37	-1.0	-42.10	304.68	4.73	-37.37
CCC[C@@H](NC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691182	0	38	-1.0	-42.00	305.75	-1.61	-43.61
CCC[C@@H](NC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691182	1	38	-1.0	-42.01	305.83	-1.60	-43.61
CC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004691183	0	34	-1.0	-43.68	277.59	3.20	-40.48
CC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004691183	1	34	-1.0	-43.66	277.67	3.20	-40.46
O=C(C1=CC=C2SC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691184	0	33	-1.0	-43.01	286.95	4.90	-38.11
O=C(C1=CC=C2SC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691184	1	33	-1.0	-43.02	287.03	4.91	-38.11
O=C(C1=CC=C(C2CC2)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691185	0	34	-1.0	-41.80	294.02	5.06	-36.74
O=C(C1=CC=C(C2CC2)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691185	1	34	-1.0	-41.78	294.09	5.06	-36.72
O=C(C1=CC(F)=CC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691186	0	30	-1.0	-39.97	273.19	4.13	-35.84
O=C(C1=CC(F)=CC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691186	1	30	-1.0	-39.95	273.27	4.15	-35.80
CCC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691187	0	37	-1.0	-46.79	295.46	3.80	-42.99
CCC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691187	1	37	-1.0	-46.81	295.53	3.80	-43.01
CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004691188	0	39	-1.0	-43.63	289.39	4.21	-39.42
CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004691188	1	39	-1.0	-43.67	289.47	4.22	-39.45
CC(C)CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691189	0	42	-1.0	-43.01	311.01	4.90	-38.11
CC(C)CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691189	1	42	-1.0	-43.02	311.08	4.91	-38.11
O=C(CC1=CN=C2NC=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004691190	0	36	-1.0	-56.94	307.04	4.08	-52.86
O=C(CC1=CN=C2NC=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004691190	1	36	-1.0	-56.93	307.11	4.08	-52.85
CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004691191	0	33	-1.0	-47.40	280.31	4.39	-43.01
CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004691191	1	33	-1.0	-47.41	280.38	4.40	-43.01
O=C(C(C1CC1)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691192	0	37	-1.0	-41.93	295.35	5.00	-36.93
O=C(C(C1CC1)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691192	1	37	-1.0	-41.91	295.42	5.03	-36.88
CSCCC(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691193	0	34	-1.0	-43.33	292.05	1.48	-41.85
CSCCC(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691193	1	34	-1.0	-43.35	292.13	1.49	-41.86
O=C([C@@H](O)C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691194	0	34	-1.0	-43.37	279.91	2.38	-40.99
O=C([C@@H](O)C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691194	1	34	-1.0	-43.42	279.98	2.40	-41.02
O=C([C@H](O)C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691195	0	34	-1.0	-36.79	280.41	2.42	-34.37
O=C([C@H](O)C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691195	1	34	-1.0	-36.82	280.48	2.43	-34.39
CC(C)(C)C(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691196	0	36	-1.0	-41.58	275.29	1.26	-40.32
CC(C)(C)C(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691196	1	36	-1.0	-41.60	275.36	1.27	-40.33
COC(=O)CC(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691198	0	41	-1.0	-48.36	320.08	4.18	-44.18
COC(=O)CC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691198	1	41	-1.0	-48.37	320.16	4.20	-44.17
CN1C=NC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC=C21	REAL250004691199	0	36	-1.0	-47.76	298.44	4.88	-42.88
CN1C=NC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC=C21	REAL250004691199	1	36	-1.0	-47.77	298.36	4.87	-42.90
CCN1N=CC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691200	0	37	-1.0	-44.59	314.26	3.73	-40.86
CCN1N=CC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691200	1	37	-1.0	-44.59	314.33	3.74	-40.85
O=C(C1=NC(Cl)=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691201	0	29	-1.0	-44.15	271.16	3.24	-40.91
O=C(C1=NC(Cl)=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691201	1	29	-1.0	-44.18	271.08	3.23	-40.95
CC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004691202	0	39	-1.0	-43.08	320.23	5.64	-37.44
CC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004691202	1	39	-1.0	-43.06	320.31	5.66	-37.40
O=C(C1=NNC=C1[N+](=O)[O-])N1CCC(C2=N[N-]N=N2)C1	REAL250004691203	0	29	-1.0	-52.46	259.68	2.28	-50.18
O=C(C1=NNC=C1[N+](=O)[O-])N1CCC(C2=NN=N[N-]2)C1	REAL250004691203	1	29	-1.0	-52.46	259.75	2.29	-50.17
CNC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691204	0	32	-1.0	-43.60	274.25	-1.92	-45.52
CNC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691204	1	32	-1.0	-43.61	274.33	-1.91	-45.52
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004691205	0	32	-1.0	-43.44	271.16	3.39	-40.05
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004691205	1	32	-1.0	-43.45	271.08	3.39	-40.06
O=C(C1=CC=C2N=CNC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691206	0	32	-1.0	-45.59	275.17	3.42	-42.17
O=C(C1=CC=C2N=CNC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691206	1	32	-1.0	-45.59	275.25	3.42	-42.17
O=C(C1=CC=C2N=CN=C2N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691206	1	32	-1.0	-43.19	281.19	2.80	-40.39
O=C(C1=CC=C2N=CN=C2N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691206	1	32	-1.0	-43.19	281.26	2.82	-40.37
CN(C)CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004691207	0	37	-1.0	-41.16	310.04	1.15	-40.01
CN(C)CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004691207	1	37	-1.0	-41.17	310.11	1.16	-40.01
O=C(CSCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691208	0	30	-1.0	-46.95	284.16	3.55	-43.40
O=C(CSCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691208	1	30	-1.0	-46.94	284.24	3.56	-43.38
CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691209	0	33	-1.0	-47.05	283.40	3.72	-43.33
CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691209	1	33	-1.0	-47.09	283.47	3.74	-43.35
CCCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004691210	0	41	-1.0	-42.81	308.60	4.65	-38.16
CCCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004691210	1	41	-1.0	-42.84	308.67	4.66	-38.18
CC(C)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004691211	0	35	-1.0	-40.61	296.07	3.71	-36.90
CC(C)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004691211	1	35	-1.0	-40.61	296.14	3.71	-36.90
CCC(C)C(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691212	0	36	-1.0	-41.92	279.49	1.74	-40.18
CCC(C)C(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691212	1	36	-1.0	-41.97	279.56	1.74	-40.23
NC(=O)NC(CO)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691213	0	33	-1.0	-41.14	281.94	-5.97	-47.11
NC(=O)NC(CO)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691213	1	33	-1.0	-41.13	282.01	-5.95	-47.08
CN1CCOCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691214	0	36	-1.0	-42.25	284.62	-0.69	-42.94
CN1CCOCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691214	1	36	-1.0	-42.26	284.69	-0.67	-42.93
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=C1F	REAL250004691215	0	36	-1.0	-40.64	300.96	5.05	-35.59
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1F	REAL250004691215	1	36	-1.0	-40.66	301.03	5.05	-35.61
CC(C)N1C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691216	0	37	-1.0	-43.60	295.51	4.55	-39.05
CC(C)N1C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691216	1	37	-1.0	-43.57	295.58	4.56	-39.01
CC1=C(C)NC(=O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691217	0	35	-1.0	-57.02	292.86	2.10	-54.92
CC1=C(C)NC(=O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691217	1	35	-1.0	-57.04	292.93	2.12	-54.92
CC1(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)CCC(=O)N1	REAL250004691218	0	40	-1.0	-48.25	319.59	1.72	-46.53
CC1(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)CCC(=O)N1	REAL250004691218	1	40	-1.0	-48.28	319.66	1.73	-46.55
CC1=CC=C(Cl)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691219	0	33	-1.0	-41.15	288.98	4.83	-36.32
CC1=CC=C(Cl)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691219	1	33	-1.0	-41.19	289.06	4.84	-36.35
CC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1=O	REAL250004691220	0	38	-1.0	-38.08	303.65	3.93	-34.15
CC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1=O	REAL250004691220	1	38	-1.0	-38.11	303.72	3.94	-34.17
O=C(C1=CN=C2C=CC=CN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004691221	0	33	-1.0	-47.25	275.58	3.96	-43.29
O=C(C1=CN=C2C=CC=CN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004691221	1	33	-1.0	-47.23	275.51	3.94	-43.29
CC(C)[C@H]1CC[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691222	0	45	-1.0	-35.79	336.85	5.90	-29.89
CC(C)[C@H]1CC[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691222	1	45	-1.0	-35.79	336.92	5.91	-29.88
CCCC(CCC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691223	0	41	-1.0	-43.04	314.43	4.90	-38.14
CCCC(CCC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691223	1	41	-1.0	-43.03	314.51	4.92	-38.11
CCN1C=C(C(=O)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691224	0	35	-1.0	-42.40	300.12	2.51	-39.89
CCN1C=C(C(=O)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691224	1	35	-1.0	-42.36	300.19	2.53	-39.83
CC1CC(=O)CCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691225	0	38	-1.0	-46.94	302.98	3.75	-43.19
CC1CC(=O)CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691225	1	38	-1.0	-46.92	303.06	3.77	-43.15
CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004691226	0	33	-1.0	-44.98	287.45	4.76	-40.22
CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004691226	1	33	-1.0	-44.95	287.52	4.77	-40.18
CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004691227	0	42	-1.0	-41.77	308.50	5.28	-36.49
CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004691227	1	42	-1.0	-41.78	308.57	5.29	-36.49
CC1=NN=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691228	0	31	-1.0	-41.74	262.45	1.48	-40.26
CC1=NN=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691228	1	31	-1.0	-41.74	262.54	1.49	-40.25
CC1(C)OCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)CO1	REAL250004691229	0	41	-1.0	-48.79	306.39	2.56	-46.23
CC1(C)OCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)CO1	REAL250004691229	1	41	-1.0	-48.82	306.46	2.56	-46.26
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(O)CCSCC1	REAL250004691230	0	35	-1.0	-40.28	283.26	1.07	-39.21
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(O)CCSCC1	REAL250004691230	1	35	-1.0	-40.29	283.33	1.08	-39.21
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004691231	0	35	-1.0	-42.57	282.85	3.10	-39.47
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004691231	1	35	-1.0	-42.51	282.93	3.12	-39.39
CCN1CCOCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691232	0	39	-1.0	-42.23	303.60	0.11	-42.12
CCN1CCOCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691232	1	39	-1.0	-42.21	303.67	0.12	-42.09
COCC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691233	0	36	-1.0	-41.04	279.80	1.67	-39.37
COCC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691233	1	36	-1.0	-41.06	279.87	1.69	-39.37
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCOCC1	REAL250004691234	0	40	-1.0	-43.36	309.34	2.89	-40.47
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCOCC1	REAL250004691234	1	40	-1.0	-43.32	309.41	2.91	-40.41
CC1=CC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=NN2C=C1	REAL250004691235	0	36	-1.0	-49.13	298.91	4.06	-45.07
CC1=CC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=NN2C=C1	REAL250004691235	1	36	-1.0	-49.07	298.83	4.05	-45.02
O=C(CN1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691237	0	36	-1.0	-43.78	287.53	-0.25	-44.03
O=C(CN1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691237	1	36	-1.0	-43.74	287.60	-0.24	-43.98
CC(CN1CCOCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691238	1	42	-1.0	-42.89	324.21	0.91	-41.98
CC(CN1CCOCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691238	1	42	-1.0	-42.92	324.28	0.93	-41.99
CN1C=C([N+](=O)[O-])C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691239	0	32	-1.0	-52.92	282.56	3.63	-49.29
CN1C=C([N+](=O)[O-])C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691239	1	32	-1.0	-52.92	282.48	3.63	-49.29
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CN=C1	REAL250004691240	0	38	-1.0	-47.37	296.29	3.87	-43.50
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CN=C1	REAL250004691240	1	38	-1.0	-47.38	296.22	3.85	-43.53
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(O)=C1	REAL250004691241	0	34	-1.0	-44.02	285.54	2.42	-41.60
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(O)=C1	REAL250004691241	1	34	-1.0	-44.03	285.61	2.43	-41.60
O=C(C1=CC=C(O)C=C1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691242	0	32	-1.0	-44.39	275.14	-1.06	-45.45
O=C(C1=CC=C(O)C=C1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691242	1	32	-1.0	-44.41	275.21	-1.06	-45.47
O=C(C1=CC(F)=CC=C1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691243	0	31	-1.0	-44.23	270.75	1.70	-42.53
O=C(C1=CC(F)=CC=C1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691243	1	31	-1.0	-44.24	270.83	1.72	-42.52
CCC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1O	REAL250004691244	0	37	-1.0	-44.20	305.88	3.21	-40.99
CCC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1O	REAL250004691244	1	37	-1.0	-44.23	305.95	3.22	-41.01
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(O)=C1O	REAL250004691245	0	35	-1.0	-45.17	294.91	0.30	-44.87
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(O)=C1O	REAL250004691245	1	35	-1.0	-45.19	294.98	0.31	-44.88
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(O)=C1C	REAL250004691246	0	37	-1.0	-44.13	301.87	3.02	-41.11
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(O)=C1C	REAL250004691246	1	37	-1.0	-44.17	301.94	3.02	-41.15
C=CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691247	0	40	-1.0	-42.63	330.09	6.58	-36.05
C=CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691247	1	40	-1.0	-42.65	330.17	6.60	-36.05
CC1=CC=C(F)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004691248	0	33	-1.0	-47.47	292.66	4.65	-42.82
CC1=CC=C(F)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004691248	1	33	-1.0	-47.50	292.73	4.66	-42.84
O=C(C1=C(O)C=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691249	0	31	-1.0	-46.73	286.32	1.55	-45.18
O=C(C1=C(O)C=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691249	1	31	-1.0	-46.76	286.39	1.56	-45.20
CCC1=CC=C(O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691250	0	37	-1.0	-43.68	307.04	3.18	-40.50
CCC1=CC=C(O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691250	1	37	-1.0	-43.68	307.12	3.19	-40.49
CSC(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691251	0	33	-1.0	-44.54	281.28	3.56	-40.98
CSC(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691251	1	33	-1.0	-44.57	281.35	3.57	-41.00
N#CC1=CC=C(NCC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004691252	0	35	-1.0	-47.64	309.18	2.53	-45.11
N#CC1=CC=C(NCC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004691252	1	35	-1.0	-47.63	309.11	2.52	-45.11
CN1C(=O)C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691253	0	33	-1.0	-42.94	283.53	2.48	-40.46
CN1C(=O)C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691253	1	33	-1.0	-42.93	283.60	2.48	-40.45
CN(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCSC1	REAL250004691254	1	39	-1.0	-43.33	313.55	2.51	-40.82
CN(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCSC1	REAL250004691254	1	39	-1.0	-43.31	313.62	2.53	-40.78
CC1=CN2C(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004691255	0	36	-1.0	-47.14	296.68	4.60	-42.54
CC1=CN2C(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CN=C2C=C1	REAL250004691255	1	36	-1.0	-47.07	296.60	4.60	-42.47
NC(=O)NC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691256	0	33	-1.0	-54.50	282.99	-2.00	-56.50
NC(=O)NC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691256	1	33	-1.0	-54.45	283.06	-2.00	-56.45
CN(C)C1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691257	0	36	-1.0	-44.45	298.81	2.39	-42.06
CN(C)C1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691257	1	36	-1.0	-44.46	298.74	2.39	-42.07
CN1C=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004691258	0	33	-1.0	-55.51	289.37	3.17	-52.34
CN1C=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004691258	1	33	-1.0	-55.54	289.44	3.19	-52.35
CCC1=CC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691259	0	35	-1.0	-43.37	284.02	4.17	-39.20
CCC1=CC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691259	1	35	-1.0	-43.38	283.95	4.17	-39.21
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C(F)F)=N1	REAL250004691260	0	33	-1.0	-51.24	284.82	2.25	-48.99
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C(F)F)=N1	REAL250004691260	1	33	-1.0	-51.28	284.89	2.25	-49.03
O=C(C1=CC=NC(Cl)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691261	0	29	-1.0	-44.35	271.20	2.46	-41.89
O=C(C1=CC=NC(Cl)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691261	1	29	-1.0	-44.31	271.13	2.46	-41.85
COCCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691262	0	37	-1.0	-43.56	303.49	2.58	-40.98
COCCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691262	1	37	-1.0	-43.55	303.56	2.59	-40.96
CCCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004691263	0	35	-1.0	-43.06	297.13	2.15	-40.91
CCCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004691263	1	35	-1.0	-43.08	297.06	2.14	-40.94
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCCC1	REAL250004691264	0	45	-1.0	-43.06	321.05	5.19	-37.87
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCCC1	REAL250004691264	1	45	-1.0	-43.05	321.13	5.21	-37.84
O=C(C1OCCC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691265	0	38	-1.0	-45.82	304.17	4.95	-40.87
O=C(C1OCCC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691265	1	38	-1.0	-45.80	304.25	4.96	-40.84
CC1=CC(F)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691266	0	33	-1.0	-41.18	278.66	4.38	-36.80
CC1=CC(F)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691266	1	33	-1.0	-41.23	278.73	4.39	-36.84
CC(C)(C)C1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691267	0	42	-1.0	-41.89	310.45	5.55	-36.34
CC(C)(C)C1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691267	1	42	-1.0	-41.91	310.53	5.55	-36.36
CCC(SC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691268	0	33	-1.0	-41.72	275.25	3.24	-38.48
CCC(SC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691268	1	33	-1.0	-41.71	275.32	3.25	-38.46
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=CC=C1	REAL250004691269	0	34	-1.0	-43.75	284.93	4.30	-39.45
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=CC=C1	REAL250004691269	1	34	-1.0	-43.76	285.00	4.30	-39.46
CC(=O)CCC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691270	0	40	-1.0	-52.32	307.08	3.58	-48.74
CC(=O)CCC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691270	1	40	-1.0	-52.35	307.15	3.60	-48.75
O=C(C1CCN2C=NC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691271	0	37	-1.0	-45.71	300.75	4.84	-40.87
O=C(C1CCN2C=NC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691271	1	37	-1.0	-45.73	300.82	4.85	-40.88
CCN(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004691272	1	38	-1.0	-43.02	301.64	2.42	-40.60
CCN(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691272	1	38	-1.0	-43.04	301.72	2.43	-40.61
CC(C)C1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691273	0	35	-1.0	-41.64	301.79	2.98	-38.66
CC(C)C1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691273	1	35	-1.0	-41.64	301.87	2.99	-38.65
O=C(C1=C(C2CC2)ON=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691274	0	33	-1.0	-41.01	278.60	3.50	-37.51
O=C(C1=C(C2CC2)ON=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691274	1	33	-1.0	-40.97	278.67	3.51	-37.46
O=C(C1=CC2=NC=CN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691275	0	33	-1.0	-46.63	286.93	4.50	-42.13
O=C(C1=CC2=NC=CN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691275	1	33	-1.0	-46.64	287.00	4.51	-42.13
CC(=O)C(C)(C)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691276	0	40	-1.0	-51.96	316.70	3.98	-47.98
CC(=O)C(C)(C)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691276	1	40	-1.0	-51.93	316.78	4.00	-47.93
C=CC(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691277	0	34	-1.0	-52.54	293.67	0.63	-51.91
C=CC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691277	1	34	-1.0	-52.52	293.74	0.64	-51.88
CC1(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691278	0	37	-1.0	-45.88	297.91	3.93	-41.95
CC1(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691278	1	37	-1.0	-45.91	297.99	3.94	-41.97
O=C(C1CCCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691279	0	34	-1.0	-45.75	269.63	2.94	-42.81
O=C(C1CCCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691279	1	34	-1.0	-45.76	269.70	2.94	-42.82
O=C(C1=CC(F)=C(F)C=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691280	0	30	-1.0	-41.18	272.67	3.88	-37.30
O=C(C1=CC(F)=C(F)C=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691280	1	30	-1.0	-41.16	272.74	3.89	-37.27
NC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691281	0	31	-1.0	-41.83	275.98	-1.08	-42.91
NC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691281	1	31	-1.0	-41.86	276.05	-1.06	-42.92
CC1=C2NC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC2=CC=C1	REAL250004691282	0	37	-1.0	-42.36	305.52	4.75	-37.61
CC1=C2NC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC2=CC=C1	REAL250004691282	1	37	-1.0	-42.36	305.60	4.76	-37.60
CCC(=O)N1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691283	0	40	-1.0	-53.25	318.36	2.89	-50.36
CCC(=O)N1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691283	1	40	-1.0	-53.23	318.43	2.90	-50.33
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CC(=O)N1	REAL250004691284	0	33	-1.0	-44.53	281.67	1.45	-43.08
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CC(=O)N1	REAL250004691284	1	33	-1.0	-44.53	281.73	1.46	-43.07
CC1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004691285	0	31	-1.0	-43.12	267.26	-0.56	-43.68
CC1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004691285	1	31	-1.0	-43.13	267.33	-0.55	-43.68
CC(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691286	0	38	-1.0	-44.09	305.10	3.65	-40.44
CC(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691286	1	38	-1.0	-44.10	305.17	3.66	-40.44
CC1=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=C1	REAL250004691287	0	42	-1.0	-42.73	344.95	6.89	-35.84
CC1=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004691287	1	42	-1.0	-42.72	345.02	6.91	-35.81
CC1(C)CCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691288	0	45	-1.0	-42.92	334.55	5.92	-37.00
CC1(C)CCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691288	1	45	-1.0	-42.90	334.62	5.93	-36.97
CC(=O)C1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691289	0	35	-1.0	-46.99	290.58	3.95	-43.04
CC(=O)C1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691289	1	35	-1.0	-47.00	290.66	3.97	-43.03
CCC(C)OCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691290	0	36	-1.0	-45.81	296.34	3.68	-42.13
CCC(C)OCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691290	1	36	-1.0	-45.80	296.41	3.69	-42.11
CC(C)C(O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691291	0	36	-1.0	-46.27	289.57	1.45	-44.82
CC(C)C(O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691291	1	36	-1.0	-46.31	289.64	1.46	-44.85
CC1=CC(Cl)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691292	0	33	-1.0	-41.05	288.98	4.82	-36.23
CC1=CC(Cl)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691292	1	33	-1.0	-41.05	289.05	4.83	-36.22
O=C(CC1COC(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691294	0	33	-1.0	-48.08	277.81	2.99	-45.09
O=C(CC1COC(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691294	1	33	-1.0	-48.11	277.89	3.01	-45.10
CCOC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691295	0	39	-1.0	-41.23	317.61	4.21	-37.02
CCOC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691295	1	39	-1.0	-41.27	317.68	4.23	-37.04
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004691296	0	31	-1.0	-40.86	266.45	3.14	-37.72
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004691296	1	31	-1.0	-40.82	266.52	3.15	-37.67
O=C(N1CCC(C2=N[N-]N=N2)C1)C(F)(F)C1(O)CCC1	REAL250004691297	0	34	-1.0	-40.11	284.80	0.80	-39.31
O=C(N1CCC(C2=NN=N[N-]2)C1)C(F)(F)C1(O)CCC1	REAL250004691297	1	34	-1.0	-40.09	284.88	0.81	-39.28
CC(CCC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691299	0	42	-1.0	-44.74	337.90	6.71	-38.03
CC(CCC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691299	1	42	-1.0	-44.78	337.97	6.71	-38.07
CCOC(=O)NCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691300	0	40	-1.0	-46.35	335.70	1.24	-45.11
CCOC(=O)NCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691300	1	40	-1.0	-46.30	335.78	1.24	-45.06
CC1(C)CCCCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691301	0	45	-1.0	-42.52	327.28	5.65	-36.87
CC1(C)CCCCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691301	1	45	-1.0	-42.53	327.36	5.67	-36.86
O=C(CC1CSCCS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691302	0	35	-1.0	-45.41	303.13	4.61	-40.80
O=C(CC1CSCCS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691302	1	35	-1.0	-45.36	303.20	4.62	-40.74
O=C(C1=CC2=C(C=CO2)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691303	0	31	-1.0	-44.21	264.79	2.16	-42.05
O=C(C1=CC2=C(C=CO2)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691303	1	31	-1.0	-44.21	264.87	2.18	-42.03
CCCC(O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691304	0	36	-1.0	-46.59	294.39	1.72	-44.87
CCCC(O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691304	1	36	-1.0	-46.53	294.47	1.73	-44.80
O=C(C1=CC2=CN=CN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691305	0	33	-1.0	-44.97	287.65	5.38	-39.59
O=C(C1=CC2=CN=CN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691305	1	33	-1.0	-44.94	287.73	5.40	-39.54
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1CCSCC1	REAL250004691306	0	39	-1.0	-43.18	307.74	2.23	-40.95
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1CCSCC1	REAL250004691306	1	39	-1.0	-43.24	307.81	2.24	-41.00
O=C(C1=C2CCCCN2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691307	0	37	-1.0	-44.65	293.99	3.04	-41.61
O=C(C1=C2CCCCN2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691307	1	37	-1.0	-44.63	294.06	3.06	-41.57
CC1=NC(Cl)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691308	0	32	-1.0	-40.44	283.92	2.95	-37.49
CC1=NC(Cl)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691308	1	32	-1.0	-40.42	283.99	2.96	-37.46
CC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)S1	REAL250004691309	0	32	-1.0	-42.64	278.94	2.96	-39.68
CC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004691309	1	32	-1.0	-42.66	279.01	2.98	-39.68
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004691310	0	32	-1.0	-41.78	275.96	2.22	-39.56
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004691310	1	32	-1.0	-41.77	276.04	2.24	-39.53
N#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004691311	0	29	-1.0	-41.38	259.03	2.26	-39.12
N#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004691311	1	29	-1.0	-41.42	259.10	2.26	-39.16
O=C(C1=C2NC=NC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691312	0	33	-1.0	-44.69	280.34	3.36	-41.33
O=C(C1=C2NC=NC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691312	1	33	-1.0	-44.70	280.42	3.38	-41.32
CCOC=C(C#N)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691313	0	32	-1.0	-42.23	280.25	2.01	-40.22
CCOC=C(C#N)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691313	1	32	-1.0	-42.23	280.33	2.01	-40.22
O=C(CCCN1C=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691314	0	37	-1.0	-47.53	309.42	5.45	-42.08
O=C(CCCN1C=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691314	1	37	-1.0	-47.54	309.50	5.46	-42.08
CCCC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004691315	0	43	-1.0	-43.70	336.18	4.15	-39.55
CCCC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004691315	1	43	-1.0	-43.75	336.25	4.16	-39.59
O=C(CCCC1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691316	0	36	-1.0	-44.79	313.60	5.29	-39.50
O=C(CCCC1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691316	1	36	-1.0	-44.83	313.68	5.30	-39.53
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCC(CC1)C2	REAL250004691317	0	37	-1.0	-42.74	280.27	4.23	-38.51
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC(CC1)C2	REAL250004691317	1	37	-1.0	-42.73	280.34	4.25	-38.48
O=C(COCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691318	0	30	-1.0	-49.48	274.87	2.58	-46.90
O=C(COCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691318	1	30	-1.0	-49.43	274.94	2.60	-46.83
CCC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004691320	0	32	-1.0	-41.78	275.43	0.76	-41.02
CCC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004691320	1	32	-1.0	-41.73	275.50	0.77	-40.96
O=C(C1=NC2=NNN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691321	0	31	-1.0	-42.41	269.50	1.09	-41.32
O=C(C1=NC2=NNN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691321	1	31	-1.0	-42.44	269.57	1.10	-41.34
CC1=CC=NC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691322	0	36	-1.0	-44.40	302.60	3.99	-40.41
CC1=CC=NC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691322	1	36	-1.0	-44.35	302.68	4.00	-40.35
COC(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691324	0	35	-1.0	-51.17	297.67	3.37	-47.80
COC(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691324	1	35	-1.0	-51.17	297.74	3.38	-47.79
CN1N=NC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN=C21	REAL250004691325	0	34	-1.0	-42.05	289.10	1.22	-40.83
CN1N=NC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CN=C21	REAL250004691325	1	34	-1.0	-42.03	289.02	1.22	-40.81
O=C(C1=CC=C(F)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691326	0	29	-1.0	-40.60	256.11	2.83	-37.77
O=C(C1=CC=C(F)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691326	1	29	-1.0	-40.63	256.04	2.83	-37.80
O=C(C1=CC=NC(C2CC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691327	0	36	-1.0	-43.26	294.84	3.86	-39.40
O=C(C1=CC=NC(C2CC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691327	1	36	-1.0	-43.26	294.91	3.86	-39.40
CO[C@@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691328	0	37	-1.0	-45.45	305.99	4.53	-40.92
CO[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691328	1	37	-1.0	-45.45	306.06	4.55	-40.90
CC1=NSC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691329	0	29	-1.0	-41.16	252.05	1.92	-39.24
CC1=NSC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691329	1	29	-1.0	-41.21	252.12	1.95	-39.26
O=C(C1=CC2=NNN=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691330	0	31	-1.0	-43.42	264.93	0.11	-43.31
O=C(C1=CC2=NNN=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691330	1	31	-1.0	-43.42	265.00	0.13	-43.29
O=C(C1CCCCS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691331	0	34	-1.0	-42.93	282.36	3.99	-38.94
O=C(C1CCCCS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691331	1	34	-1.0	-42.97	282.43	4.00	-38.97
O=C(CN1C=NC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691332	0	36	-1.0	-51.36	308.44	5.79	-45.57
O=C(CN1C=NC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691332	1	36	-1.0	-51.34	308.52	5.81	-45.53
O=C(CC(=O)N1CCC(C2=N[N-]N=N2)C1)NC1CC1	REAL250004691333	0	34	-1.0	-54.78	288.41	2.53	-52.25
O=C(CC(=O)N1CCC(C2=NN=N[N-]2)C1)NC1CC1	REAL250004691333	1	34	-1.0	-54.79	288.48	2.55	-52.24
C#CCNC(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691334	0	32	-1.0	-54.03	284.07	2.18	-51.85
C#CCNC(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691334	1	32	-1.0	-54.04	284.14	2.19	-51.85
CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691335	0	42	-1.0	-52.48	328.20	3.45	-49.03
CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691335	1	42	-1.0	-52.47	328.27	3.46	-49.01
CC1OCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691336	0	34	-1.0	-43.42	270.32	1.67	-41.75
CC1OCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691336	1	34	-1.0	-43.45	270.40	1.67	-41.78
CCC(C)CCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691337	0	44	-1.0	-42.81	342.51	6.05	-36.76
CCC(C)CCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691337	1	44	-1.0	-42.83	342.58	6.07	-36.76
O=C(CCCCC1=NNN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691338	0	38	-1.0	-45.57	318.92	2.19	-43.38
O=C(CCCCC1=NNN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691338	1	38	-1.0	-45.59	318.99	2.21	-43.38
CC1=NOC(C2CC2)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691339	0	36	-1.0	-40.61	311.14	4.47	-36.14
CC1=NOC(C2CC2)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691339	1	36	-1.0	-40.58	311.21	4.49	-36.09
CC1=CC(C)=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004691340	0	42	-1.0	-44.56	336.23	6.43	-38.13
CC1=CC(C)=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004691340	1	42	-1.0	-44.53	336.30	6.45	-38.08
COCCCOCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691341	0	37	-1.0	-48.20	310.47	2.00	-46.20
COCCCOCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691341	1	37	-1.0	-48.19	310.54	2.02	-46.17
CCCCCC(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691342	0	44	-1.0	-42.95	335.93	5.71	-37.24
CCCCCC(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691342	1	44	-1.0	-42.95	336.01	5.72	-37.23
CC1=CC=C(CC(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691343	0	42	-1.0	-36.51	338.69	6.56	-29.95
CC1=CC=C(CC(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691343	1	42	-1.0	-36.51	338.76	6.58	-29.93
CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004691344	0	40	-1.0	-43.51	291.52	2.25	-41.26
CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004691344	1	40	-1.0	-43.53	291.60	2.25	-41.28
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CC2=CN=CN21	REAL250004691345	0	36	-1.0	-42.91	302.63	5.76	-37.15
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CC2=CN=CN21	REAL250004691345	1	36	-1.0	-42.89	302.70	5.77	-37.12
O=C(C1=NN(C(F)F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691346	0	30	-1.0	-45.09	271.18	2.15	-42.94
O=C(C1=NN(C(F)F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691346	1	30	-1.0	-45.06	271.11	2.14	-42.92
C=CCCOCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691347	0	43	-1.0	-43.24	353.55	4.73	-38.51
C=CCCOCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691347	1	43	-1.0	-43.27	353.63	4.74	-38.53
CC(C)(C)OCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691348	0	36	-1.0	-45.61	289.60	3.25	-42.36
CC(C)(C)OCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691348	1	36	-1.0	-45.58	289.67	3.26	-42.32
N#CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN1	REAL250004691349	0	29	-1.0	-48.46	258.13	1.79	-46.67
N#CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN1	REAL250004691349	1	29	-1.0	-48.47	258.20	1.80	-46.67
COCCCC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691350	0	39	-1.0	-36.74	313.32	2.76	-33.98
COCCCC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691350	1	39	-1.0	-36.78	313.39	2.78	-34.00
O=C(C(F)CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691351	0	36	-1.0	-42.94	306.97	5.50	-37.44
O=C(C(F)CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691351	1	36	-1.0	-42.97	307.04	5.51	-37.46
CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1O	REAL250004691353	0	37	-1.0	-47.09	311.83	2.66	-44.43
CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1O	REAL250004691353	1	37	-1.0	-47.10	311.90	2.68	-44.42
CN1N=NN=C1SCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691354	0	32	-1.0	-44.11	294.02	1.38	-42.73
CN1N=NN=C1SCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691354	1	32	-1.0	-44.07	293.95	1.37	-42.70
CCC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691355	0	35	-1.0	-43.65	292.64	4.16	-39.49
CCC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691355	1	35	-1.0	-43.68	292.72	4.17	-39.51
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1CC	REAL250004691356	0	42	-1.0	-43.21	327.01	6.11	-37.10
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1CC	REAL250004691356	1	42	-1.0	-43.27	327.08	6.13	-37.14
CC1=CC=CC(C)=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691357	0	39	-1.0	-44.29	314.81	5.80	-38.49
CC1=CC=CC(C)=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691357	1	39	-1.0	-44.34	314.88	5.80	-38.54
N#CCC1=CC=CC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691358	0	37	-1.0	-44.10	317.26	5.64	-38.46
N#CCC1=CC=CC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691358	1	37	-1.0	-44.13	317.33	5.64	-38.49
CC1=NC(N)=NC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691359	0	36	-1.0	-41.19	304.55	2.34	-38.85
CC1=NC(N)=NC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691359	1	36	-1.0	-41.24	304.63	2.34	-38.90
COC1=NC(C)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691360	0	36	-1.0	-46.78	301.78	1.86	-44.92
COC1=NC(C)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691360	1	36	-1.0	-46.80	301.86	1.87	-44.93
O=C(C=C1CCSCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691361	0	35	-1.0	-42.35	291.00	4.53	-37.82
O=C(C=C1CCSCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691361	1	35	-1.0	-42.36	291.07	4.53	-37.83
CCCC(CCC)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691362	0	44	-1.0	-42.49	338.20	5.94	-36.55
CCCC(CCC)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691362	1	44	-1.0	-42.52	338.27	5.95	-36.57
O=C(CCCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691363	0	32	-1.0	-46.27	281.84	3.72	-42.55
O=C(CCCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691363	1	32	-1.0	-46.26	281.91	3.73	-42.53
CCCC(=CC(=O)N1CCC(C2=N[N-]N=N2)C1)CCC	REAL250004691364	0	42	-1.0	-41.63	332.65	6.08	-35.55
CCCC(=CC(=O)N1CCC(C2=NN=N[N-]2)C1)CCC	REAL250004691364	1	42	-1.0	-41.64	332.72	6.10	-35.54
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1O	REAL250004691365	0	34	-1.0	-44.02	281.05	1.48	-42.54
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1O	REAL250004691365	1	34	-1.0	-44.05	281.13	1.49	-42.56
O=C(C1=CC=C2C=CNC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691366	0	33	-1.0	-45.25	280.81	3.81	-41.44
O=C(C1=CC=C2C=CNC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691366	1	33	-1.0	-45.26	280.89	3.81	-41.45
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(=O)NC=C1	REAL250004691367	0	33	-1.0	-60.45	281.40	1.33	-59.12
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(=O)NC=C1	REAL250004691367	1	33	-1.0	-60.44	281.47	1.34	-59.10
CC1=CC(O)=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691368	0	34	-1.0	-45.47	282.47	1.38	-44.09
CC1=CC(O)=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691368	1	34	-1.0	-45.49	282.55	1.40	-44.09
CN1C=NC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN=C21	REAL250004691369	0	35	-1.0	-46.77	293.47	4.09	-42.68
CN1C=NC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CN=C21	REAL250004691369	1	35	-1.0	-46.76	293.40	4.08	-42.68
CSC(C)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691370	0	36	-1.0	-43.17	303.19	4.31	-38.86
CSC(C)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691370	1	36	-1.0	-43.21	303.27	4.32	-38.89
O=C(C1=CC=C2C=CC=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691371	0	33	-1.0	-54.80	278.32	3.41	-51.39
O=C(C1=CC=C2C=CC=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691371	1	33	-1.0	-54.80	278.25	3.41	-51.39
O=C(C1=CC=C(O)C=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691372	0	31	-1.0	-46.05	270.79	0.94	-45.11
O=C(C1=CC=C(O)C=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691372	1	31	-1.0	-46.06	270.86	0.95	-45.11
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691373	0	34	-1.0	-45.91	281.64	1.96	-43.95
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691373	1	34	-1.0	-45.95	281.71	1.97	-43.98
CC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004691374	0	34	-1.0	-39.96	284.30	2.24	-37.72
CC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004691374	1	34	-1.0	-39.95	284.37	2.26	-37.69
CCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(=O)N1	REAL250004691375	0	36	-1.0	-46.58	308.11	2.16	-44.42
CCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(=O)N1	REAL250004691375	1	36	-1.0	-46.62	308.18	2.17	-44.45
N#CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691376	0	37	-1.0	-47.85	317.24	5.55	-42.30
N#CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691376	1	37	-1.0	-47.89	317.31	5.57	-42.32
CCC1=NN(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691377	0	36	-1.0	-46.54	294.61	2.72	-43.82
CCC1=NN(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691377	1	36	-1.0	-46.54	294.69	2.74	-43.80
O=C(C1=CC2=C(CCC2)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691378	0	35	-1.0	-44.27	283.38	3.81	-40.46
O=C(C1=CC2=C(CCC2)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691378	1	35	-1.0	-44.23	283.45	3.82	-40.41
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C(C)C	REAL250004691379	0	39	-1.0	-44.12	312.88	3.44	-40.68
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1C(C)C	REAL250004691379	1	39	-1.0	-44.13	312.95	3.45	-40.68
CC(Cl)(Cl)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691380	0	26	-1.0	-36.90	245.73	2.51	-34.39
CC(Cl)(Cl)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691380	1	26	-1.0	-36.93	245.80	2.52	-34.41
CC1=CC(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=C1	REAL250004691381	0	40	-1.0	-43.54	332.70	6.56	-36.98
CC1=CC(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004691381	1	40	-1.0	-43.57	332.77	6.57	-37.00
COC(=O)C1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691382	0	32	-1.0	-39.46	289.10	1.95	-37.51
COC(=O)C1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691382	1	32	-1.0	-39.48	289.02	1.94	-37.54
COCC(=O)N(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691383	0	37	-1.0	-54.08	311.61	1.99	-52.09
COCC(=O)N(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691383	1	37	-1.0	-54.15	311.69	2.00	-52.15
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(O)CCSC1	REAL250004691384	0	32	-1.0	-40.43	269.09	0.28	-40.15
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(O)CCSC1	REAL250004691384	1	32	-1.0	-40.42	269.16	0.30	-40.12
O=C(C1SCCS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691385	0	29	-1.0	-39.49	260.93	3.21	-36.28
O=C(C1SCCS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691385	1	29	-1.0	-39.47	261.01	3.21	-36.26
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)N=N1	REAL250004691386	0	34	-1.0	-41.21	284.14	2.08	-39.13
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)N=N1	REAL250004691386	1	34	-1.0	-41.21	284.22	2.09	-39.12
CCOC(=O)C(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691387	0	38	-1.0	-43.28	303.52	3.63	-39.65
CCOC(=O)C(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691387	1	38	-1.0	-43.27	303.60	3.63	-39.64
COC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004691388	0	34	-1.0	-50.15	289.30	3.05	-47.10
COC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004691388	1	34	-1.0	-50.20	289.37	3.08	-47.12
O=C(C1=CNC2=NC=NC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691389	0	32	-1.0	-48.83	280.83	2.78	-46.05
O=C(C1=CNC2=NC=NC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691389	1	32	-1.0	-48.82	280.90	2.79	-46.03
CC1=CN=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691390	0	32	-1.0	-46.05	287.43	2.66	-43.39
CC1=CN=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691390	1	32	-1.0	-46.09	287.51	2.68	-43.41
CC1(C)CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691391	0	42	-1.0	-42.36	315.82	5.07	-37.29
CC1(C)CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691391	1	42	-1.0	-42.38	315.89	5.09	-37.29
O=C(C1=CC=CC(F)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691392	0	29	-1.0	-42.65	256.15	2.69	-39.96
O=C(C1=CC=CC(F)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691392	1	29	-1.0	-42.65	256.08	2.68	-39.97
CC(=O)CCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691393	0	43	-1.0	-46.60	351.41	5.59	-41.01
CC(=O)CCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691393	1	43	-1.0	-46.65	351.49	5.60	-41.05
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691394	0	37	-1.0	-44.97	304.15	4.51	-40.46
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691394	1	37	-1.0	-44.98	304.23	4.51	-40.47
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(=O)N1	REAL250004691395	0	33	-1.0	-47.76	286.70	1.44	-46.32
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(=O)N1	REAL250004691395	1	33	-1.0	-47.76	286.77	1.44	-46.32
CN1N=CC([N+](=O)[O-])=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691396	0	32	-1.0	-43.36	289.94	2.31	-41.05
CN1N=CC([N+](=O)[O-])=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691396	1	32	-1.0	-43.35	289.86	2.30	-41.05
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=NC=N1	REAL250004691397	0	32	-1.0	-43.67	273.99	3.69	-39.98
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=NC=N1	REAL250004691397	1	32	-1.0	-43.69	273.91	3.68	-40.01
CC1=C(C#N)C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004691398	0	33	-1.0	-47.63	299.02	3.38	-44.25
CC1=C(C#N)C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004691398	1	33	-1.0	-47.66	299.09	3.39	-44.27
O=C(C1CCC2=NNC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691399	0	37	-1.0	-44.92	300.24	2.70	-42.22
O=C(C1CCC2=NNC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691399	1	37	-1.0	-44.96	300.31	2.72	-42.24
O=C(CCC1=CN=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691400	0	35	-1.0	-43.06	303.45	3.87	-39.19
O=C(CCC1=CN=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691400	1	35	-1.0	-43.04	303.38	3.87	-39.17
O=C(C1=CC=C(Cl)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691401	0	30	-1.0	-42.76	272.62	4.13	-38.63
O=C(C1=CC=C(Cl)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691401	1	30	-1.0	-42.75	272.69	4.13	-38.62
COC(=O)N[C@@H](C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691402	0	34	-1.0	-41.23	289.30	-0.46	-41.69
COC(=O)N[C@@H](C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691402	1	34	-1.0	-41.27	289.37	-0.45	-41.72
N#CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691403	0	34	-1.0	-50.37	292.16	4.74	-45.63
N#CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691403	1	34	-1.0	-50.35	292.23	4.76	-45.59
CC(C)(C)SCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691404	0	42	-1.0	-45.37	343.28	5.77	-39.60
CC(C)(C)SCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691404	1	42	-1.0	-45.42	343.36	5.78	-39.64
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004691405	0	42	-1.0	-43.54	302.23	4.64	-38.90
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004691405	1	42	-1.0	-43.52	302.30	4.65	-38.87
C=C(C)C(CC(=O)N1CCC(C2=N[N-]N=N2)C1)OCC	REAL250004691406	0	40	-1.0	-43.52	328.64	4.53	-38.99
C=C(C)C(CC(=O)N1CCC(C2=NN=N[N-]2)C1)OCC	REAL250004691406	1	40	-1.0	-43.51	328.71	4.55	-38.96
CC(O)(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004691407	0	37	-1.0	-45.40	292.76	2.20	-43.20
CC(O)(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691407	1	37	-1.0	-45.42	292.83	2.21	-43.21
O=C(C(C1=CC=CC=C1)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691408	0	40	-1.0	-43.28	328.71	6.64	-36.64
O=C(C(C1=CC=CC=C1)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691408	1	40	-1.0	-43.31	328.78	6.65	-36.66
CCC(CC)C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691409	0	41	-1.0	-43.03	308.54	4.53	-38.50
CCC(CC)C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691409	1	41	-1.0	-43.03	308.62	4.54	-38.49
CC1=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004691410	0	39	-1.0	-45.54	322.68	3.78	-41.76
CC1=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004691410	1	39	-1.0	-45.53	322.75	3.79	-41.74
COC1CCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691411	0	43	-1.0	-44.86	333.00	4.04	-40.82
COC1CCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691411	1	43	-1.0	-44.87	333.08	4.05	-40.82
CC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004691412	0	37	-1.0	-36.35	293.14	2.53	-33.82
CC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004691412	1	37	-1.0	-36.36	293.21	2.56	-33.80
CC1=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004691413	0	37	-1.0	-47.09	311.62	3.53	-43.56
CC1=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004691413	1	37	-1.0	-47.13	311.69	3.53	-43.60
O=C(C1=CC=C(O)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691414	0	31	-1.0	-45.41	267.23	0.80	-44.61
O=C(C1=CC=C(O)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691414	1	31	-1.0	-45.39	267.30	0.80	-44.59
CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004691415	0	42	-1.0	-43.58	299.59	4.60	-38.98
CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004691415	1	42	-1.0	-43.65	299.66	4.60	-39.05
CNC1=NN=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691416	0	33	-1.0	-49.69	298.54	1.00	-48.69
CNC1=NN=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691416	1	33	-1.0	-49.70	298.61	1.01	-48.69
CCC1=CC=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691417	0	37	-1.0	-43.34	315.82	5.04	-38.30
CCC1=CC=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691417	1	37	-1.0	-43.37	315.90	5.04	-38.33
CC(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691418	0	36	-1.0	-41.67	305.20	4.90	-36.77
CC(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691418	1	36	-1.0	-41.67	305.28	4.91	-36.76
CC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004691419	0	37	-1.0	-40.29	311.23	2.90	-37.39
CC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004691419	1	37	-1.0	-40.32	311.31	2.91	-37.41
NC(=O)C1=NC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691420	0	33	-1.0	-53.22	283.64	0.33	-52.89
NC(=O)C1=NC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691420	1	33	-1.0	-53.21	283.57	0.32	-52.89
CN(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004691421	0	37	-1.0	-44.80	302.23	3.16	-41.64
CN(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004691421	1	37	-1.0	-44.80	302.16	3.15	-41.65
CN1CCN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1=O	REAL250004691422	0	39	-1.0	-50.83	308.50	-0.17	-51.00
CN1CCN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1=O	REAL250004691422	1	39	-1.0	-50.83	308.58	-0.16	-50.99
O=C(C1=NC=CC=C1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691423	0	30	-1.0	-46.31	258.48	1.31	-45.00
O=C(C1=NC=CC=C1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691423	1	30	-1.0	-46.27	258.56	1.31	-44.96
O=C(C1=C2SC=CC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691424	0	33	-1.0	-46.43	290.36	5.07	-41.36
O=C(C1=C2SC=CC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691424	1	33	-1.0	-46.47	290.44	5.09	-41.38
O=C(C1CC12CCOC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691425	0	35	-1.0	-43.67	283.97	2.45	-41.22
O=C(C1CC12CCOC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691425	1	35	-1.0	-43.71	284.04	2.46	-41.25
CN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1N	REAL250004691426	0	32	-1.0	-44.49	265.00	0.40	-44.09
CN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1N	REAL250004691426	1	32	-1.0	-44.53	264.93	0.39	-44.14
CCCC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004691427	0	35	-1.0	-41.39	296.93	1.53	-39.86
CCCC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004691427	1	35	-1.0	-41.42	297.00	1.54	-39.88
O=C(C1=COC(C2CC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691428	0	33	-1.0	-41.77	285.38	1.58	-40.19
O=C(C1=COC(C2CC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691428	1	33	-1.0	-41.75	285.45	1.58	-40.17
CCC(C)(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691429	0	38	-1.0	-43.50	278.48	3.38	-40.12
CCC(C)(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691429	1	38	-1.0	-43.53	278.56	3.40	-40.13
O=C(C1=CSC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691430	0	27	-1.0	-39.25	246.82	0.08	-39.17
O=C(C1=CSC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691430	1	27	-1.0	-39.30	246.89	0.09	-39.21
CC(C)(O)C(F)(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691431	0	33	-1.0	-36.22	271.95	1.09	-35.13
CC(C)(O)C(F)(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691431	1	33	-1.0	-36.18	272.02	1.11	-35.07
CC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(O)=C1	REAL250004691432	0	33	-1.0	-45.28	279.93	1.95	-43.33
CC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(O)=C1	REAL250004691432	1	33	-1.0	-45.31	280.00	1.95	-43.36
COC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691433	0	33	-1.0	-41.63	285.70	2.95	-38.68
COC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691433	1	33	-1.0	-41.65	285.77	2.95	-38.70
O=C(C1=C2C=CC=NN2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691434	0	32	-1.0	-49.94	273.07	1.69	-48.25
O=C(C1=C2C=CC=NN2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691434	1	32	-1.0	-49.91	273.00	1.68	-48.23
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)OC(C2CC2)=N1	REAL250004691435	0	36	-1.0	-40.52	303.45	1.85	-38.67
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)OC(C2CC2)=N1	REAL250004691435	1	36	-1.0	-40.48	303.52	1.86	-38.62
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOC1	REAL250004691436	0	34	-1.0	-42.12	263.66	1.14	-40.98
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOC1	REAL250004691436	1	34	-1.0	-42.13	263.74	1.15	-40.98
O=C(CC1=CC=C2COCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691437	0	38	-1.0	-46.06	316.70	4.07	-41.99
O=C(CC1=CC=C2COCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691437	1	38	-1.0	-46.07	316.77	4.08	-41.99
CC(CCC(C)(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691438	0	44	-1.0	-35.63	334.87	5.38	-30.25
CC(CCC(C)(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691438	1	44	-1.0	-35.68	334.95	5.40	-30.28
O=C(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=C(F)C=C1	REAL250004691439	0	32	-1.0	-36.89	279.99	3.92	-32.97
O=C(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=C(F)C=C1	REAL250004691439	1	32	-1.0	-36.88	280.07	3.93	-32.95
COCCC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691440	0	39	-1.0	-45.11	296.16	1.97	-43.14
COCCC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691440	1	39	-1.0	-45.14	296.23	1.99	-43.15
CC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1C	REAL250004691441	0	37	-1.0	-42.33	299.65	2.61	-39.72
CC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1C	REAL250004691441	1	37	-1.0	-42.32	299.73	2.62	-39.70
CN1N=NC2=CC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C21	REAL250004691442	0	35	-1.0	-45.69	293.15	2.13	-43.56
CN1N=NC2=CC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C21	REAL250004691442	1	35	-1.0	-45.66	293.08	2.12	-43.54
CC1(C)CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004691443	0	43	-1.0	-42.85	326.33	3.79	-39.06
CC1(C)CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004691443	1	43	-1.0	-42.91	326.40	3.81	-39.10
CC1CCN(C(=O)C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691444	0	40	-1.0	-37.62	312.40	3.03	-34.59
CC1CCN(C(=O)C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691444	1	40	-1.0	-37.62	312.47	3.03	-34.59
CC1CCCN(C(=O)C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691445	0	40	-1.0	-37.49	312.22	2.93	-34.56
CC1CCCN(C(=O)C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691445	1	40	-1.0	-37.51	312.30	2.94	-34.57
NC(=O)C1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691446	0	33	-1.0	-42.99	284.77	-0.44	-43.43
NC(=O)C1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691446	1	33	-1.0	-43.02	284.70	-0.45	-43.47
COC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691447	0	34	-1.0	-40.24	269.79	2.07	-38.17
COC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691447	1	34	-1.0	-40.26	269.87	2.08	-38.18
COC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691448	0	30	-1.0	-38.38	264.96	-0.64	-39.02
COC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691448	1	30	-1.0	-38.37	264.89	-0.65	-39.02
CCOC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004691449	0	33	-1.0	-41.47	286.78	-0.50	-41.97
CCOC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004691449	1	33	-1.0	-41.45	286.70	-0.51	-41.96
CCC1=NN=C(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691450	0	37	-1.0	-41.63	304.84	2.79	-38.84
CCC1=NN=C(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691450	1	37	-1.0	-41.60	304.91	2.80	-38.80
CCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)N=N1	REAL250004691451	0	37	-1.0	-41.32	304.59	2.82	-38.50
CCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)N=N1	REAL250004691451	1	37	-1.0	-41.33	304.66	2.83	-38.50
NC(=O)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004691452	0	31	-1.0	-50.10	271.54	-1.48	-51.58
NC(=O)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004691452	1	31	-1.0	-50.10	271.61	-1.46	-51.56
N#CC1CC2(C1)CC(C(=O)N1CCC(C3=N[N-]N=N3)C1)C2	REAL250004691453	0	38	-1.0	-48.01	316.85	5.26	-42.75
N#CC1CC2(C1)CC(C(=O)N1CCC(C3=NN=N[N-]3)C1)C2	REAL250004691453	1	38	-1.0	-48.02	316.93	5.29	-42.73
CCC1CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004691454	0	43	-1.0	-42.89	333.56	4.23	-38.66
CCC1CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004691454	1	43	-1.0	-42.87	333.64	4.25	-38.62
O=C(C=CC1=CC=C(O)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691455	0	35	-1.0	-45.04	300.87	2.39	-42.65
O=C(C=CC1=CC=C(O)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691455	1	35	-1.0	-45.02	300.94	2.40	-42.62
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1O	REAL250004691456	0	35	-1.0	-45.16	290.22	0.71	-44.45
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1O	REAL250004691456	1	35	-1.0	-45.21	290.30	0.71	-44.50
O=C(CC1=CC=CC(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691457	0	34	-1.0	-47.04	291.75	1.91	-45.13
O=C(CC1=CC=CC(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691457	1	34	-1.0	-47.01	291.83	1.92	-45.09
O=C(CCC1=CC=C(O)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691458	0	37	-1.0	-43.86	313.14	2.73	-41.13
O=C(CCC1=CC=C(O)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691458	1	37	-1.0	-43.89	313.21	2.73	-41.16
O=C(C1=CC=CC2=NNN=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691459	0	32	-1.0	-50.22	275.23	1.05	-49.17
O=C(C1=CC=CC2=NNN=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691459	1	32	-1.0	-50.17	275.30	1.05	-49.12
CCNC(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691461	0	33	-1.0	-54.83	278.30	1.68	-53.15
CCNC(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691461	1	33	-1.0	-54.81	278.37	1.69	-53.12
CNC(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691462	0	36	-1.0	-54.98	301.82	0.89	-54.09
CNC(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691462	1	36	-1.0	-54.99	301.90	0.90	-54.09
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCCC1	REAL250004691463	0	42	-1.0	-41.90	287.13	4.75	-37.15
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCCC1	REAL250004691463	1	42	-1.0	-41.91	287.20	4.78	-37.13
O=C(C1=CC(=O)NC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691464	0	30	-1.0	-42.62	282.02	1.26	-41.36
O=C(C1=CC(=O)NC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691464	1	30	-1.0	-42.64	282.09	1.27	-41.37
CCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004691465	0	36	-1.0	-45.69	299.39	3.20	-42.49
CCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004691465	1	36	-1.0	-45.67	299.46	3.21	-42.46
O=C(C1=CC2=NC=CN=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691466	0	33	-1.0	-47.19	281.29	1.09	-46.10
O=C(C1=CC2=NC=CN=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691466	1	33	-1.0	-47.22	281.22	1.08	-46.14
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCOC1	REAL250004691467	0	37	-1.0	-46.68	278.36	2.86	-43.82
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCOC1	REAL250004691467	1	37	-1.0	-46.65	278.43	2.87	-43.78
C#CCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691468	0	37	-1.0	-45.30	312.49	5.41	-39.89
C#CCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691468	1	37	-1.0	-45.29	312.57	5.42	-39.87
CC1CC(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691469	0	42	-1.0	-35.70	322.67	5.39	-30.31
CC1CC(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691469	1	42	-1.0	-35.71	322.74	5.39	-30.32
CC1(C)CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691470	0	39	-1.0	-42.55	300.53	4.61	-37.94
CC1(C)CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691470	1	39	-1.0	-42.52	300.60	4.61	-37.91
CCCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691471	0	36	-1.0	-44.15	297.99	3.02	-41.13
CCCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691471	1	36	-1.0	-44.17	297.91	3.02	-41.15
COC(C)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691472	0	36	-1.0	-43.54	295.43	2.38	-41.16
COC(C)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691472	1	36	-1.0	-43.52	295.51	2.40	-41.12
O=C(C1=CC=CN=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691473	0	36	-1.0	-43.18	297.88	4.22	-38.96
O=C(C1=CC=CN=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691473	1	36	-1.0	-43.16	297.95	4.24	-38.92
C[C@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691474	0	36	-1.0	-43.61	297.67	5.17	-38.44
C[C@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691474	1	36	-1.0	-43.63	297.75	5.18	-38.45
C[C@@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691475	0	36	-1.0	-43.55	295.33	5.20	-38.35
C[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691475	1	36	-1.0	-43.54	295.40	5.20	-38.34
CCC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004691476	0	40	-1.0	-43.70	314.68	3.37	-40.33
CCC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004691476	1	40	-1.0	-43.73	314.75	3.39	-40.34
CC(C)CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691477	0	39	-1.0	-43.91	313.32	3.83	-40.08
CC(C)CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691477	1	39	-1.0	-43.87	313.25	3.83	-40.04
CCC(C)C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691478	0	38	-1.0	-42.99	294.93	4.06	-38.93
CCC(C)C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691478	1	38	-1.0	-43.02	295.00	4.07	-38.95
CC(C)OCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691479	0	39	-1.0	-45.52	318.01	3.34	-42.18
CC(C)OCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691479	1	39	-1.0	-45.53	318.09	3.35	-42.18
CN1C(=O)CC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691480	0	34	-1.0	-48.71	279.15	1.72	-46.99
CN1C(=O)CC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691480	1	34	-1.0	-48.73	279.23	1.73	-47.00
O=C(C1CCCCS1(=O)=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691481	0	36	-1.0	-57.33	297.20	1.01	-56.32
O=C(C1CCCCS1(=O)=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691481	1	36	-1.0	-57.32	297.27	1.02	-56.30
O=C(NCC(F)F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691482	0	30	-1.0	-40.80	269.19	-0.27	-41.07
O=C(NCC(F)F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691482	1	30	-1.0	-40.83	269.27	-0.26	-41.09
C=CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691483	0	37	-1.0	-43.26	290.76	4.34	-38.92
C=CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691483	1	37	-1.0	-43.27	290.84	4.35	-38.92
O=C(C1=NN2CCCOC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691484	0	35	-1.0	-45.06	291.83	1.04	-44.02
O=C(C1=NN2CCCOC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691484	1	35	-1.0	-45.01	291.75	1.03	-43.98
O=C(C1CC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691485	0	37	-1.0	-43.05	299.07	5.66	-37.39
O=C(C1CC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691485	1	37	-1.0	-43.04	299.14	5.67	-37.37
COC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691486	0	37	-1.0	-45.82	294.86	3.36	-42.46
COC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691486	1	37	-1.0	-45.82	294.94	3.37	-42.45
CC1OCCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691487	0	37	-1.0	-46.06	286.15	3.51	-42.55
CC1OCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691487	1	37	-1.0	-46.06	286.23	3.52	-42.54
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004691488	0	38	-1.0	-42.69	304.24	3.87	-38.82
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004691488	1	38	-1.0	-42.66	304.31	3.88	-38.78
O=C(C1=CNN=C1[N+](=O)[O-])N1CCC(C2=N[N-]N=N2)C1	REAL250004691489	0	29	-1.0	-54.05	255.66	2.68	-51.37
O=C(C1=CNN=C1[N+](=O)[O-])N1CCC(C2=NN=N[N-]2)C1	REAL250004691489	1	29	-1.0	-54.05	255.73	2.70	-51.35
CC(=O)OC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691490	0	33	-1.0	-48.39	286.50	3.23	-45.16
CC(=O)OC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691490	1	33	-1.0	-48.40	286.58	3.26	-45.14
CN(C)C(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691491	0	37	-1.0	-41.46	302.49	2.19	-39.27
CN(C)C(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691491	1	37	-1.0	-41.51	302.56	2.19	-39.32
CC(=O)CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691492	0	38	-1.0	-53.19	299.25	4.71	-48.48
CC(=O)CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691492	1	38	-1.0	-53.23	299.33	4.72	-48.51
CC1=CSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004691493	0	30	-1.0	-43.35	275.93	3.86	-39.49
CC1=CSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004691493	1	30	-1.0	-43.34	276.00	3.86	-39.48
O=C(C1=CC=C(C2CCC2)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691494	0	40	-1.0	-43.34	315.77	6.15	-37.19
O=C(C1=CC=C(C2CCC2)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691494	1	40	-1.0	-43.34	315.84	6.17	-37.17
O=C(CCC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691495	0	35	-1.0	-43.64	296.30	3.80	-39.84
O=C(CCC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691495	1	35	-1.0	-43.66	296.37	3.80	-39.86
O=C(C1=CC(Cl)=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691496	0	27	-1.0	-41.35	259.24	3.24	-38.11
O=C(C1=CC(Cl)=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691496	1	27	-1.0	-41.35	259.32	3.26	-38.09
O=C(CCC1=CC=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691497	0	34	-1.0	-43.52	291.30	3.58	-39.94
O=C(CCC1=CC=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691497	1	34	-1.0	-43.58	291.37	3.60	-39.98
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C(Cl)S1	REAL250004691498	0	29	-1.0	-40.44	274.13	2.75	-37.69
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C(Cl)S1	REAL250004691498	1	29	-1.0	-40.43	274.06	2.74	-37.69
CC1=CN2C=CN=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C2=N1	REAL250004691500	0	35	-1.0	-54.28	298.24	4.05	-50.23
CC1=CN2C=CN=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C2=N1	REAL250004691500	1	35	-1.0	-54.27	298.32	4.05	-50.22
CCC(C(=O)OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691501	0	35	-1.0	-47.75	293.60	2.94	-44.81
CCC(C(=O)OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691501	1	35	-1.0	-47.77	293.67	2.95	-44.82
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(O)=C1	REAL250004691502	0	37	-1.0	-43.65	307.02	3.20	-40.45
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(O)=C1	REAL250004691502	1	37	-1.0	-43.63	307.10	3.20	-40.43
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004691503	0	39	-1.0	-43.47	283.62	4.12	-39.35
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004691503	1	39	-1.0	-43.49	283.69	4.12	-39.37
O=C(C1=CN=CC(Cl)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691504	0	28	-1.0	-39.18	261.43	1.28	-37.90
O=C(C1=CN=CC(Cl)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691504	1	28	-1.0	-39.12	261.36	1.28	-37.84
O=C(C1=CSC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691505	0	27	-1.0	-40.91	258.16	3.18	-37.73
O=C(C1=CSC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691505	1	27	-1.0	-40.92	258.24	3.20	-37.72
C#CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004691506	0	41	-1.0	-46.26	308.19	5.20	-41.06
C#CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004691506	1	41	-1.0	-46.28	308.26	5.20	-41.08
COC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691507	0	40	-1.0	-41.95	314.36	3.18	-38.77
COC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691507	1	40	-1.0	-41.98	314.44	3.19	-38.79
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2=CC=CN=C2)CC1	REAL250004691508	0	36	-1.0	-43.95	298.37	3.83	-40.12
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2=CC=CN=C2)CC1	REAL250004691508	1	36	-1.0	-43.94	298.30	3.82	-40.12
O=C(C1=CNC=C(F)C1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691509	0	30	-1.0	-64.53	271.48	1.72	-62.81
O=C(C1=CNC=C(F)C1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691509	1	30	-1.0	-64.55	271.55	1.72	-62.83
O=C(CCN1C=CN=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691510	0	32	-1.0	-44.68	277.00	1.52	-43.16
O=C(CCN1C=CN=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691510	1	32	-1.0	-44.68	276.93	1.51	-43.17
O=C(CC1OCCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691511	0	35	-1.0	-44.21	286.04	2.18	-42.03
O=C(CC1OCCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691511	1	35	-1.0	-44.21	286.11	2.19	-42.02
O=C(CC1OCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691512	0	32	-1.0	-44.81	268.09	1.08	-43.73
O=C(CC1OCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691512	1	32	-1.0	-44.85	268.16	1.09	-43.76
CCCCCC(C)(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691513	0	47	-1.0	-43.63	342.87	5.68	-37.95
CCCCCC(C)(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691513	1	47	-1.0	-43.63	342.94	5.69	-37.94
CCN1C=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691514	0	36	-1.0	-48.22	305.16	3.43	-44.79
CCN1C=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691514	1	36	-1.0	-48.19	305.08	3.42	-44.77
CC(C)N1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691515	0	36	-1.0	-44.10	295.16	2.79	-41.31
CC(C)N1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691515	1	36	-1.0	-44.08	295.08	2.77	-41.31
NC(=O)C1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691516	0	40	-1.0	-54.17	316.91	0.83	-53.34
NC(=O)C1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691516	1	40	-1.0	-54.15	316.98	0.85	-53.30
CCC1=CC=CC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691517	0	39	-1.0	-43.91	316.40	5.91	-38.00
CCC1=CC=CC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691517	1	39	-1.0	-43.90	316.47	5.92	-37.98
CC(=O)[C@@H]1C[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004691518	0	41	-1.0	-49.46	309.68	5.32	-44.14
CC(=O)[C@@H]1C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004691518	1	41	-1.0	-49.46	309.76	5.33	-44.13
COC1=CC(C)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691519	0	37	-1.0	-46.87	304.01	4.50	-42.37
COC1=CC(C)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691519	1	37	-1.0	-46.90	304.09	4.50	-42.40
O=C(C=CC1=CC=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691520	0	32	-1.0	-45.33	274.91	3.15	-42.18
O=C(C=CC1=CC=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691520	1	32	-1.0	-45.33	274.98	3.15	-42.18
O=C(C1=CC=NC(F)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691521	0	29	-1.0	-45.38	261.18	1.97	-43.41
O=C(C1=CC=NC(F)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691521	1	29	-1.0	-45.35	261.11	1.96	-43.39
O=C(CCC1=CNC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691522	0	33	-1.0	-46.65	281.44	3.11	-43.54
O=C(CCC1=CNC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691522	1	33	-1.0	-46.62	281.52	3.12	-43.50
O=C(CCC1=CN=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691522	1	33	-1.0	-45.63	281.51	3.09	-42.54
O=C(C=CC1=CNC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691523	0	31	-1.0	-48.14	271.63	2.98	-45.16
O=C(C=CC1=CNC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691523	1	31	-1.0	-48.14	271.70	3.00	-45.14
CC(=O)CC(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691524	0	40	-1.0	-49.30	309.21	4.26	-45.04
CC(=O)CC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691524	1	40	-1.0	-49.33	309.29	4.27	-45.06
CC(=O)N1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691525	0	34	-1.0	-48.61	287.43	1.49	-47.12
CC(=O)N1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691525	1	34	-1.0	-48.68	287.50	1.49	-47.19
N#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1O	REAL250004691526	0	32	-1.0	-45.86	281.19	1.14	-44.72
N#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1O	REAL250004691526	1	32	-1.0	-45.85	281.27	1.15	-44.70
O=C(NCC1CC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691527	0	34	-1.0	-37.82	287.98	0.95	-36.87
O=C(NCC1CC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691527	1	34	-1.0	-37.86	288.05	0.97	-36.89
COCCN1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691528	0	37	-1.0	-42.74	305.52	1.36	-41.38
COCCN1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691528	1	37	-1.0	-42.75	305.44	1.36	-41.39
C=CC(C)(CCOC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691529	0	40	-1.0	-41.87	308.36	2.41	-39.46
C=CC(C)(CCOC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691529	1	40	-1.0	-41.82	308.44	2.41	-39.41
CC[C@H]1CC[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691530	0	42	-1.0	-42.42	320.22	5.44	-36.98
CC[C@H]1CC[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691530	1	42	-1.0	-42.43	320.29	5.44	-36.99
CC(C)C1(C)CC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691531	0	39	-1.0	-42.09	299.07	4.81	-37.28
CC(C)C1(C)CC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691531	1	39	-1.0	-42.11	299.15	4.83	-37.28
COCCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691532	0	37	-1.0	-44.99	313.71	1.91	-43.08
COCCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691532	1	37	-1.0	-45.00	313.64	1.90	-43.10
O=C(CC1=CN=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691533	0	29	-1.0	-45.53	265.56	2.04	-43.49
O=C(CC1=CN=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691533	1	29	-1.0	-45.52	265.48	2.02	-43.50
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004691534	0	34	-1.0	-44.87	282.38	0.31	-44.56
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004691534	1	34	-1.0	-44.84	282.30	0.29	-44.55
CNC(=O)CCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691535	0	39	-1.0	-47.28	323.33	1.66	-45.62
CNC(=O)CCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691535	1	39	-1.0	-47.29	323.40	1.67	-45.62
CC(C)C(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691536	0	38	-1.0	-43.09	278.74	3.33	-39.76
CC(C)C(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691536	1	38	-1.0	-43.08	278.81	3.33	-39.75
O=C(C(O)C1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691537	0	40	-1.0	-41.44	303.12	2.81	-38.63
O=C(C(O)C1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691537	1	40	-1.0	-41.44	303.19	2.83	-38.61
O=C(C1=C2C=NC=CN2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691538	0	32	-1.0	-46.31	272.43	1.58	-44.73
O=C(C1=C2C=NC=CN2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691538	1	32	-1.0	-46.29	272.35	1.57	-44.72
CC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CO1	REAL250004691539	0	34	-1.0	-44.98	270.36	1.71	-43.27
CC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CO1	REAL250004691539	1	34	-1.0	-45.00	270.43	1.72	-43.28
O=C(CC1=CC2=NNC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691540	0	36	-1.0	-52.48	306.98	3.47	-49.01
O=C(CC1=CC2=NNC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691540	1	36	-1.0	-52.52	307.06	3.48	-49.04
CN1C=NC=C1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691541	0	36	-1.0	-45.77	302.66	4.70	-41.07
CN1C=NC=C1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691541	1	36	-1.0	-45.76	302.74	4.71	-41.05
CC1OC(=O)NC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691542	0	32	-1.0	-49.19	269.68	-1.12	-50.31
CC1OC(=O)NC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691542	1	32	-1.0	-49.23	269.76	-1.11	-50.34
CCN1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691543	0	33	-1.0	-41.60	271.84	2.31	-39.29
CCN1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691543	1	33	-1.0	-41.65	271.77	2.31	-39.34
CN1N=C([N+](=O)[O-])C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691544	0	32	-1.0	-39.71	280.53	3.16	-36.55
CN1N=C([N+](=O)[O-])C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691544	1	32	-1.0	-39.72	280.46	3.14	-36.58
O=C(C1=CCCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691545	0	37	-1.0	-43.03	292.13	4.69	-38.34
O=C(C1=CCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691545	1	37	-1.0	-43.03	292.20	4.70	-38.33
O=C(C1=C(O)C=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691546	1	31	-1.0	-48.16	276.82	1.18	-46.98
O=C(C1=C(O)C=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691546	1	31	-1.0	-48.16	276.90	1.18	-46.98
CC1=CN=CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691547	0	35	-1.0	-46.26	297.02	3.63	-42.63
CC1=CN=CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691547	1	35	-1.0	-46.26	297.09	3.63	-42.63
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)C=C1	REAL250004691548	0	34	-1.0	-42.85	287.92	4.00	-38.85
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)C=C1	REAL250004691548	1	34	-1.0	-42.82	287.99	4.01	-38.81
CC(C)C(C)(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691549	0	36	-1.0	-40.90	276.76	0.71	-40.19
CC(C)C(C)(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691549	1	36	-1.0	-40.91	276.84	0.72	-40.19
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004691550	0	36	-1.0	-36.61	287.46	3.03	-33.58
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004691550	1	36	-1.0	-36.61	287.54	3.04	-33.57
CN1N=C2C=CC=CC2=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691551	0	36	-1.0	-42.87	308.11	3.87	-39.00
CN1N=C2C=CC=CC2=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691551	1	36	-1.0	-42.87	308.04	3.86	-39.01
CN1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004691552	0	34	-1.0	-51.33	283.63	1.55	-49.78
CN1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004691552	1	34	-1.0	-51.37	283.70	1.55	-49.82
COC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004691553	0	40	-1.0	-40.32	298.77	3.29	-37.03
COC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004691553	1	40	-1.0	-40.32	298.84	3.31	-37.01
CC1(C)CCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691554	0	39	-1.0	-42.59	295.57	4.63	-37.96
CC1(C)CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691554	1	39	-1.0	-42.63	295.64	4.65	-37.98
CCOC1CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691555	0	40	-1.0	-43.13	323.85	3.77	-39.36
CCOC1CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691555	1	40	-1.0	-43.17	323.92	3.78	-39.39
O=C(C1=CC=CC(O)=C1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691556	0	32	-1.0	-48.54	275.13	-0.55	-49.09
O=C(C1=CC=CC(O)=C1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691556	1	32	-1.0	-48.54	275.20	-0.53	-49.07
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(O)CCOCC1	REAL250004691557	0	35	-1.0	-41.16	275.59	-1.19	-42.35
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(O)CCOCC1	REAL250004691557	1	35	-1.0	-41.19	275.66	-1.18	-42.37
CN1C=NC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691558	0	33	-1.0	-49.32	280.51	3.84	-45.48
CN1C=NC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691558	1	33	-1.0	-49.32	280.58	3.86	-45.46
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CNC(=O)C1	REAL250004691559	0	34	-1.0	-37.91	270.81	-0.65	-38.56
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CNC(=O)C1	REAL250004691559	1	34	-1.0	-37.92	270.89	-0.65	-38.57
C=CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691560	0	40	-1.0	-43.20	330.13	6.40	-36.80
C=CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691560	1	40	-1.0	-43.21	330.21	6.42	-36.79
CC(C)(O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691561	0	36	-1.0	-42.30	290.60	0.58	-41.72
CC(C)(O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691561	1	36	-1.0	-42.31	290.68	0.58	-41.73
CN1N=CC=C1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691562	0	36	-1.0	-43.97	302.40	3.12	-40.85
CN1N=CC=C1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691562	1	36	-1.0	-43.99	302.47	3.13	-40.86
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(F)CCCC1	REAL250004691563	0	33	-1.0	-40.60	263.87	3.43	-37.17
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(F)CCCC1	REAL250004691563	1	33	-1.0	-40.60	263.94	3.46	-37.14
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(Cl)=N1	REAL250004691564	0	32	-1.0	-40.20	283.57	2.87	-37.33
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004691564	1	32	-1.0	-40.15	283.64	2.89	-37.26
N#CC1=CC(O)=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691565	0	32	-1.0	-44.30	281.91	1.11	-43.19
N#CC1=CC(O)=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691565	1	32	-1.0	-44.28	281.98	1.11	-43.17
CC1=CN=CC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691566	0	35	-1.0	-45.59	292.78	3.46	-42.13
CC1=CN=CC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691566	1	35	-1.0	-45.60	292.85	3.48	-42.12
O=C(CC1=CC=CC=C1CO)N1CCC(C2=N[N-]N=N2)C1	REAL250004691567	0	37	-1.0	-46.49	307.74	2.12	-44.37
O=C(CC1=CC=CC=C1CO)N1CCC(C2=NN=N[N-]2)C1	REAL250004691567	1	37	-1.0	-46.46	307.81	2.13	-44.33
O=C(CC1C=CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691568	0	37	-1.0	-43.59	292.82	4.93	-38.66
O=C(CC1C=CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691568	1	37	-1.0	-43.58	292.89	4.95	-38.63
N#CC1=C(F)C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691569	0	31	-1.0	-51.85	278.94	4.02	-47.83
N#CC1=C(F)C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691569	1	31	-1.0	-51.88	279.01	4.03	-47.85
CC1CCCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691570	0	39	-1.0	-42.87	304.89	4.98	-37.89
CC1CCCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691570	1	39	-1.0	-42.88	304.96	5.00	-37.88
CN1C(=O)CCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691571	0	34	-1.0	-50.24	283.47	2.05	-48.19
CN1C(=O)CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691571	1	34	-1.0	-50.26	283.54	2.06	-48.20
O=C(C1=CC=NC2=CC=NC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691573	0	34	-1.0	-44.40	287.15	2.27	-42.13
O=C(C1=CC=NC2=CC=NC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691573	1	34	-1.0	-44.43	287.07	2.26	-42.17
O=C(C1=C(F)C=CC(F)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691574	0	30	-1.0	-46.00	278.66	4.08	-41.92
O=C(C1=C(F)C=CC(F)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691574	1	30	-1.0	-46.04	278.73	4.08	-41.96
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004691575	0	36	-1.0	-43.72	296.94	5.16	-38.56
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004691575	1	36	-1.0	-43.72	297.02	5.18	-38.54
C[C@H](NC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691576	0	32	-1.0	-42.37	271.40	-2.69	-45.06
C[C@H](NC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691576	1	32	-1.0	-42.35	271.47	-2.68	-45.03
CCOC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691577	0	35	-1.0	-40.44	298.58	0.30	-40.14
CCOC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691577	1	35	-1.0	-40.41	298.51	0.30	-40.11
CC(=O)OC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691578	0	35	-1.0	-41.50	282.82	2.93	-38.57
CC(=O)OC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691578	1	35	-1.0	-41.50	282.90	2.93	-38.57
O=C(C1=NC=CC(Cl)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691579	0	29	-1.0	-46.14	270.62	3.33	-42.81
O=C(C1=NC=CC(Cl)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691579	1	29	-1.0	-46.15	270.54	3.32	-42.83
O=C(C1=CSC(Cl)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691580	0	26	-1.0	-40.99	257.08	1.95	-39.04
O=C(C1=CSC(Cl)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691580	1	26	-1.0	-40.97	257.01	1.95	-39.02
O=C(C1=COC(CC2CC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691581	0	36	-1.0	-41.47	307.03	2.31	-39.16
O=C(C1=COC(CC2CC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691581	1	36	-1.0	-41.41	307.11	2.32	-39.09
CN1CCC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC=C21	REAL250004691582	0	39	-1.0	-44.17	308.73	3.36	-40.81
CN1CCC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC=C21	REAL250004691582	1	39	-1.0	-44.18	308.80	3.37	-40.81
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=N1	REAL250004691583	0	38	-1.0	-46.53	298.80	4.15	-42.38
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=N1	REAL250004691583	1	38	-1.0	-46.51	298.72	4.13	-42.38
O=C(CC1CC1(Cl)Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691584	0	30	-1.0	-41.23	284.76	4.37	-36.86
O=C(CC1CC1(Cl)Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691584	1	30	-1.0	-41.30	284.84	4.38	-36.92
CC1=CC(C)=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691585	0	35	-1.0	-43.58	292.76	3.99	-39.59
CC1=CC(C)=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691585	1	35	-1.0	-43.59	292.84	4.00	-39.59
O=C(C1=CC2=C(C=N1)CCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691586	0	39	-1.0	-43.34	312.39	5.22	-38.12
O=C(C1=CC2=C(C=N1)CCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691586	1	39	-1.0	-43.29	312.46	5.22	-38.07
O=C(C1CCC(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691587	0	33	-1.0	-42.86	265.89	3.54	-39.32
O=C(C1CCC(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691587	1	33	-1.0	-42.87	265.96	3.56	-39.31
COC1=COC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004691588	0	33	-1.0	-46.97	285.22	2.03	-44.94
COC1=COC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004691588	1	33	-1.0	-47.00	285.29	2.04	-44.96
O=C(C1=CC2=CC=NC=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691589	0	34	-1.0	-43.99	286.32	2.20	-41.79
O=C(C1=CC2=CC=NC=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691589	1	34	-1.0	-44.00	286.25	2.20	-41.80
CC1=CN2C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC2=C1	REAL250004691590	0	37	-1.0	-41.83	314.75	6.27	-35.56
CC1=CN2C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC2=C1	REAL250004691590	1	37	-1.0	-41.84	314.83	6.28	-35.56
CC(O)C1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691591	0	33	-1.0	-44.95	292.05	-0.97	-45.92
CC(O)C1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691591	1	33	-1.0	-44.98	292.13	-0.97	-45.95
CN1C=C(C(O)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691592	0	34	-1.0	-47.30	285.48	0.03	-47.27
CN1C=C(C(O)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691592	1	34	-1.0	-47.28	285.41	0.02	-47.26
O=C(C1=CC(C2CC2)=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691593	0	33	-1.0	-38.87	284.04	3.44	-35.43
O=C(C1=CC(C2CC2)=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691593	1	33	-1.0	-38.90	284.11	3.45	-35.45
O=C([C@H]1CCCC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691594	0	34	-1.0	-49.05	276.33	0.42	-48.63
O=C([C@H]1CCCC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691594	1	34	-1.0	-49.03	276.40	0.43	-48.60
CC1=C(C#N)C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691595	0	34	-1.0	-44.32	290.91	4.58	-39.74
CC1=C(C#N)C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691595	1	34	-1.0	-44.33	290.98	4.60	-39.73
CC1=NC2=CC=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C2N1	REAL250004691596	0	36	-1.0	-45.11	302.48	3.20	-41.91
CC1=NC2=CC=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C2N1	REAL250004691596	1	36	-1.0	-45.15	302.55	3.21	-41.94
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C#N	REAL250004691597	0	34	-1.0	-46.71	290.01	4.43	-42.28
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004691597	1	34	-1.0	-46.69	290.08	4.45	-42.24
CCOCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691598	0	37	-1.0	-46.35	303.98	2.96	-43.39
CCOCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691598	1	37	-1.0	-46.36	304.06	2.97	-43.39
CN1N=NC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CN=C21	REAL250004691599	0	34	-1.0	-53.51	292.72	1.51	-52.00
CN1N=NC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CN=C21	REAL250004691599	1	34	-1.0	-53.53	292.65	1.50	-52.03
CC1CC(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691600	0	37	-1.0	-45.98	291.11	3.36	-42.62
CC1CC(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691600	1	37	-1.0	-45.99	291.18	3.37	-42.62
O=C(COC1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691601	0	31	-1.0	-45.84	280.46	3.65	-42.19
O=C(COC1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691601	1	31	-1.0	-45.85	280.53	3.67	-42.18
CCC1CCCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691602	0	42	-1.0	-43.11	318.49	5.28	-37.83
CCC1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691602	1	42	-1.0	-43.12	318.57	5.29	-37.83
CC(C)N1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1N	REAL250004691603	0	38	-1.0	-44.19	306.91	2.00	-42.19
CC(C)N1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1N	REAL250004691603	1	38	-1.0	-44.20	306.84	1.99	-42.21
CC1CCC(O)(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691604	0	40	-1.0	-40.96	305.32	1.84	-39.12
CC1CCC(O)(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691604	1	40	-1.0	-40.91	305.39	1.85	-39.06
O=C([C@@H](O)CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691605	0	37	-1.0	-42.70	307.53	3.27	-39.43
O=C([C@@H](O)CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691605	1	37	-1.0	-42.74	307.61	3.28	-39.46
O=C(C1=CON=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691606	0	33	-1.0	-44.00	279.31	3.37	-40.63
O=C(C1=CON=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691606	1	33	-1.0	-44.06	279.38	3.38	-40.68
CNC1=NC(C)=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691607	0	36	-1.0	-41.68	303.53	3.62	-38.06
CNC1=NC(C)=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691607	1	36	-1.0	-41.68	303.61	3.63	-38.05
CCCC(C)(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691608	0	41	-1.0	-43.64	299.87	4.12	-39.52
CCCC(C)(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691608	1	41	-1.0	-43.64	299.95	4.13	-39.51
O=C(C1=CC=C(F)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691609	0	29	-1.0	-40.60	256.11	2.83	-37.77
O=C(C1=CC=C(F)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691609	1	29	-1.0	-40.63	256.04	2.83	-37.80
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C(F)F)CCCCC1	REAL250004691610	0	39	-1.0	-46.98	291.50	4.32	-42.66
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C(F)F)CCCCC1	REAL250004691610	1	39	-1.0	-47.01	291.58	4.32	-42.69
CSCC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691611	0	36	-1.0	-40.88	288.05	3.45	-37.43
CSCC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691611	1	36	-1.0	-40.87	288.13	3.46	-37.41
O=C(C=CC1=CN=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691612	0	30	-1.0	-43.92	275.12	2.50	-41.42
O=C(C=CC1=CN=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691612	1	30	-1.0	-43.95	275.19	2.51	-41.44
O=C([C@H]1C[C@@H]1C(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691613	0	30	-1.0	-42.29	263.19	3.42	-38.87
O=C([C@H]1C[C@@H]1C(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691613	1	30	-1.0	-42.27	263.26	3.42	-38.85
O=C(CC1=CC=C(Cl)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691614	0	30	-1.0	-43.81	287.99	4.49	-39.32
O=C(CC1=CC=C(Cl)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691614	1	30	-1.0	-43.78	288.07	4.51	-39.27
CCC(C)CCC(O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691615	0	45	-1.0	-46.47	351.69	3.66	-42.81
CCC(C)CCC(O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691615	1	45	-1.0	-46.47	351.76	3.67	-42.80
CCCCC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691616	0	38	-1.0	-35.74	301.14	4.47	-31.27
CCCCC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691616	1	38	-1.0	-35.70	301.21	4.49	-31.21
O=C(C1CCCC(F)(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691617	0	36	-1.0	-41.18	293.04	4.31	-36.87
O=C(C1CCCC(F)(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691617	1	36	-1.0	-41.21	293.11	4.32	-36.89
CC(CC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691618	0	33	-1.0	-40.36	273.12	-0.96	-41.32
CC(CC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691618	1	33	-1.0	-40.41	273.19	-0.95	-41.36
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C(C=O)N1	REAL250004691619	0	33	-1.0	-45.85	278.73	1.69	-44.16
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C(C=O)N1	REAL250004691619	1	33	-1.0	-45.86	278.81	1.70	-44.16
CC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C2CC2)=N1	REAL250004691620	0	38	-1.0	-40.52	314.75	3.92	-36.60
CC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C2CC2)=N1	REAL250004691620	1	38	-1.0	-40.55	314.83	3.94	-36.61
CC1=C(Cl)C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691621	0	33	-1.0	-41.72	286.18	4.76	-36.96
CC1=C(Cl)C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691621	1	33	-1.0	-41.74	286.25	4.77	-36.97
O=C(C1CCCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691623	0	37	-1.0	-37.09	287.03	2.45	-34.64
O=C(C1CCCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691623	1	37	-1.0	-37.06	287.10	2.45	-34.61
COC(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691624	0	36	-1.0	-45.46	283.23	3.03	-42.43
COC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691624	1	36	-1.0	-45.46	283.30	3.04	-42.42
N#CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1F	REAL250004691625	0	31	-1.0	-42.21	276.76	4.00	-38.21
N#CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1F	REAL250004691625	1	31	-1.0	-42.22	276.84	4.00	-38.22
CNC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691626	0	34	-1.0	-45.28	279.63	1.47	-43.81
CNC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691626	1	34	-1.0	-45.28	279.55	1.46	-43.82
CC1=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)NC=N1	REAL250004691628	0	33	-1.0	-48.74	281.10	2.83	-45.91
CC1=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)NC=N1	REAL250004691628	1	33	-1.0	-48.75	281.17	2.84	-45.91
O=C(C1=NC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691629	0	26	-1.0	-45.39	237.69	0.80	-44.59
O=C(C1=NC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691629	1	26	-1.0	-45.38	237.62	0.80	-44.58
CC1=C(C)SC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691630	0	32	-1.0	-41.69	283.00	2.88	-38.81
CC1=C(C)SC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691630	1	32	-1.0	-41.69	283.07	2.89	-38.80
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C(C#N)O1	REAL250004691631	0	31	-1.0	-40.65	272.06	3.00	-37.65
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C(C#N)O1	REAL250004691631	1	31	-1.0	-40.66	272.13	3.02	-37.64
O=C(CC1CCC(F)(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691632	0	36	-1.0	-42.81	296.71	4.57	-38.24
O=C(CC1CCC(F)(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691632	1	36	-1.0	-42.85	296.78	4.59	-38.26
O=C(CCCC1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691633	0	43	-1.0	-43.94	335.54	4.14	-39.80
O=C(CCCC1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691633	1	43	-1.0	-43.94	335.62	4.14	-39.80
O=C(C1=CC=CC(C2CCC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691634	0	40	-1.0	-43.03	315.77	6.13	-36.90
O=C(C1=CC=CC(C2CCC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691634	1	40	-1.0	-43.06	315.85	6.15	-36.91
COC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004691635	0	36	-1.0	-49.83	303.77	2.39	-47.44
COC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004691635	1	36	-1.0	-49.84	303.85	2.40	-47.44
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CN(C)N=C1	REAL250004691636	0	37	-1.0	-49.36	308.81	2.21	-47.15
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CN(C)N=C1	REAL250004691636	1	37	-1.0	-49.35	308.73	2.20	-47.15
CCC(C)(OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691637	0	36	-1.0	-40.28	275.27	2.18	-38.10
CCC(C)(OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691637	1	36	-1.0	-40.31	275.34	2.18	-38.13
CC(=O)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1C	REAL250004691638	0	38	-1.0	-43.55	307.30	4.65	-38.90
CC(=O)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1C	REAL250004691638	1	38	-1.0	-43.56	307.38	4.66	-38.90
O=C(C1=CC=NN1CC(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691639	0	33	-1.0	-44.31	284.66	2.58	-41.73
O=C(C1=CC=NN1CC(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691639	1	33	-1.0	-44.31	284.59	2.55	-41.76
O=C(C1CCC(F)(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691640	0	33	-1.0	-42.84	273.42	3.65	-39.19
O=C(C1CCC(F)(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691640	1	33	-1.0	-42.90	273.49	3.65	-39.25
CC1(C)CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691641	0	37	-1.0	-46.64	293.78	3.56	-43.08
CC1(C)CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691641	1	37	-1.0	-46.63	293.86	3.58	-43.05
CC1=CSC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691642	0	35	-1.0	-43.79	308.70	3.29	-40.50
CC1=CSC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691642	1	35	-1.0	-43.77	308.78	3.29	-40.48
CCN1C=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691643	0	33	-1.0	-43.07	275.93	3.75	-39.32
CCN1C=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691643	1	33	-1.0	-43.07	275.86	3.74	-39.33
O=C(C1=COC(C2CCC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691644	0	36	-1.0	-41.31	301.98	2.08	-39.23
O=C(C1=COC(C2CCC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691644	1	36	-1.0	-41.28	302.05	2.09	-39.19
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CO1	REAL250004691645	0	33	-1.0	-43.10	272.89	3.26	-39.84
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CO1	REAL250004691645	1	33	-1.0	-43.12	272.96	3.27	-39.85
CC1C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1C1=CC=CC=C1	REAL250004691646	0	40	-1.0	-43.79	321.43	6.64	-37.15
CC1C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1C1=CC=CC=C1	REAL250004691646	1	40	-1.0	-43.83	321.50	6.65	-37.18
C#CC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691647	0	31	-1.0	-42.45	272.28	2.98	-39.47
C#CC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691647	1	31	-1.0	-42.45	272.35	3.00	-39.45
CC(C)(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004691648	0	35	-1.0	-38.91	288.86	3.90	-35.01
CC(C)(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004691648	1	35	-1.0	-38.95	288.94	3.91	-35.04
O=C(C1=CC=CN=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691649	0	29	-1.0	-48.45	254.80	1.90	-46.55
O=C(C1=CC=CN=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691649	1	29	-1.0	-48.46	254.73	1.90	-46.56
O=C(C1=CN=CC(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691650	0	30	-1.0	-43.66	256.02	-1.06	-44.72
O=C(C1=CN=CC(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691650	1	30	-1.0	-43.66	256.10	-1.04	-44.70
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004691651	0	32	-1.0	-43.07	266.82	2.45	-40.62
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004691651	1	32	-1.0	-43.06	266.90	2.46	-40.60
O=C(CCC1=NC=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691652	0	33	-1.0	-44.48	281.50	2.25	-42.23
O=C(CCC1=NC=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691652	1	33	-1.0	-44.54	281.57	2.26	-42.28
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=N1	REAL250004691653	0	35	-1.0	-45.41	291.49	3.27	-42.14
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=N1	REAL250004691653	1	35	-1.0	-45.46	291.57	3.29	-42.17
O=C(C1=NN(CC(F)F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691654	0	33	-1.0	-48.05	291.94	3.17	-44.88
O=C(C1=NN(CC(F)F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691654	1	33	-1.0	-48.03	291.87	3.17	-44.86
O=C(C1=C2NC=CC=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691655	0	33	-1.0	-53.35	276.79	1.84	-51.51
O=C(C1=C2NC=CC=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691655	1	33	-1.0	-53.33	276.86	1.85	-51.48
O=C(C1CCC(O)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691656	0	37	-1.0	-38.28	290.04	0.95	-37.33
O=C(C1CCC(O)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691656	1	37	-1.0	-38.26	290.11	0.96	-37.30
O=C(C1=CC=CC(CO)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691657	0	34	-1.0	-45.08	282.86	0.89	-44.19
O=C(C1=CC=CC(CO)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691657	1	34	-1.0	-45.09	282.94	0.90	-44.19
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCOCC1	REAL250004691658	0	43	-1.0	-43.39	308.81	2.85	-40.54
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCOCC1	REAL250004691658	1	43	-1.0	-43.38	308.88	2.87	-40.51
O=C(C1=CN=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691659	0	26	-1.0	-42.49	237.54	0.90	-41.59
O=C(C1=CN=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691659	1	26	-1.0	-42.54	237.46	0.89	-41.65
CCC1=CSC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691660	0	35	-1.0	-46.05	308.46	3.25	-42.80
CCC1=CSC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691660	1	35	-1.0	-46.04	308.53	3.26	-42.78
O=C(CC1CCCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691661	0	37	-1.0	-45.41	291.60	2.67	-42.74
O=C(CC1CCCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691661	1	37	-1.0	-45.42	291.67	2.68	-42.74
O=C(CCC1=CN=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691662	0	34	-1.0	-44.18	291.09	1.93	-42.25
O=C(CCC1=CN=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691662	1	34	-1.0	-44.18	291.16	1.94	-42.24
O=C(C1=NC2=NC=CN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691663	0	33	-1.0	-46.07	285.83	2.03	-44.04
O=C(C1=NC2=NC=CN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691663	1	33	-1.0	-46.08	285.76	2.02	-44.06
CC1=NC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC=C2O1	REAL250004691664	0	35	-1.0	-43.90	293.49	1.20	-42.70
CC1=NC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC=C2O1	REAL250004691664	1	35	-1.0	-43.87	293.56	1.21	-42.66
O=C(C1=NC2=CC=CC=C2N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691665	0	33	-1.0	-48.50	286.75	2.54	-45.96
O=C(C1=NC2=CC=CC=C2N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691665	1	33	-1.0	-48.51	286.68	2.52	-45.99
CC1=NC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC=C2O1	REAL250004691666	0	35	-1.0	-52.18	298.39	1.37	-50.81
CC1=NC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC=C2O1	REAL250004691666	1	35	-1.0	-52.15	298.46	1.39	-50.76
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1CO	REAL250004691667	0	37	-1.0	-49.16	298.99	1.63	-47.53
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1CO	REAL250004691667	1	37	-1.0	-49.15	299.06	1.64	-47.51
CN1C=NC2=CC=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C21	REAL250004691668	0	36	-1.0	-44.42	296.50	4.91	-39.51
CN1C=NC2=CC=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C21	REAL250004691668	1	36	-1.0	-44.43	296.42	4.90	-39.53
COC(=O)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004691669	0	32	-1.0	-39.78	288.91	2.27	-37.51
COC(=O)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004691669	1	32	-1.0	-39.76	288.83	2.26	-37.50
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CN1C	REAL250004691670	0	34	-1.0	-46.33	274.93	3.77	-42.56
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CN1C	REAL250004691670	1	34	-1.0	-46.30	275.01	3.77	-42.53
CC(C)N1C=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691671	0	36	-1.0	-45.36	299.95	4.96	-40.40
CC(C)N1C=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691671	1	36	-1.0	-45.39	299.88	4.95	-40.44
C=CC(C)(O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691672	0	34	-1.0	-41.50	275.82	1.77	-39.73
C=CC(C)(O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691672	1	34	-1.0	-41.47	275.90	1.78	-39.69
CC(=O)CSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691673	0	32	-1.0	-53.06	288.16	3.04	-50.02
CC(=O)CSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691673	1	32	-1.0	-53.07	288.24	3.05	-50.02
COC1=CC=CN=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691674	0	36	-1.0	-48.00	304.08	2.29	-45.71
COC1=CC=CN=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691674	1	36	-1.0	-48.00	304.16	2.29	-45.71
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SCCO1	REAL250004691675	0	33	-1.0	-41.29	273.11	2.43	-38.86
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SCCO1	REAL250004691675	1	33	-1.0	-41.29	273.19	2.45	-38.84
O=C(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=C(O)C=C1	REAL250004691676	0	33	-1.0	-39.38	284.40	1.05	-38.33
O=C(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=C(O)C=C1	REAL250004691676	1	33	-1.0	-39.40	284.48	1.05	-38.35
CC1COCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691677	0	37	-1.0	-44.32	291.41	2.29	-42.03
CC1COCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691677	1	37	-1.0	-44.29	291.48	2.30	-41.99
O=C(C1CC2CCCC(C2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691678	0	43	-1.0	-42.58	312.61	5.46	-37.12
O=C(C1CC2CCCC(C2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691678	1	43	-1.0	-42.58	312.68	5.47	-37.11
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NS1	REAL250004691679	0	29	-1.0	-42.10	261.17	2.54	-39.56
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NS1	REAL250004691679	1	29	-1.0	-42.11	261.25	2.56	-39.55
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CO1	REAL250004691680	0	36	-1.0	-43.28	292.88	3.89	-39.39
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CO1	REAL250004691680	1	36	-1.0	-43.29	292.95	3.90	-39.39
CCC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691681	0	35	-1.0	-43.23	288.00	3.23	-40.00
CCC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691681	1	35	-1.0	-43.21	287.93	3.22	-39.99
O=C(C1=CNN=C1C1=COC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691682	0	34	-1.0	-48.21	288.36	1.79	-46.42
O=C(C1=CNN=C1C1=COC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691682	1	34	-1.0	-48.24	288.43	1.79	-46.45
CC(C)(C(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691683	0	33	-1.0	-55.01	260.14	0.05	-54.96
CC(C)(C(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691683	1	33	-1.0	-55.03	260.21	0.06	-54.97
CSC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691684	0	34	-1.0	-40.10	284.10	3.75	-36.35
CSC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691684	1	34	-1.0	-40.12	284.17	3.76	-36.36
CC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691685	0	32	-1.0	-40.47	282.44	2.74	-37.73
CC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691685	1	32	-1.0	-40.47	282.51	2.75	-37.72
O=C(C1CC(=O)C2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691686	0	36	-1.0	-46.58	301.70	4.68	-41.90
O=C(C1CC(=O)C2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691686	1	36	-1.0	-46.67	301.77	4.70	-41.97
CC1=CC(=O)N(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691687	0	36	-1.0	-55.17	306.38	4.01	-51.16
CC1=CC(=O)N(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691687	1	36	-1.0	-55.21	306.45	4.03	-51.18
O=C(CC1=NC=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691689	0	32	-1.0	-46.87	281.04	2.94	-43.93
O=C(CC1=NC=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691689	1	32	-1.0	-46.88	281.12	2.94	-43.94
CS(=O)(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691690	0	33	-1.0	-41.66	286.42	-0.12	-41.78
CS(=O)(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691690	1	33	-1.0	-41.66	286.50	-0.10	-41.76
CC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691691	0	31	-1.0	-47.84	266.92	2.55	-45.29
CC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691691	1	31	-1.0	-47.84	267.00	2.56	-45.28
O=C(CCC1=CNC(=O)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691692	0	36	-1.0	-49.47	306.72	2.47	-47.00
O=C(CCC1=CNC(=O)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691692	1	36	-1.0	-49.50	306.80	2.47	-47.03
CC1CCC(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691693	0	43	-1.0	-46.43	335.96	5.49	-40.94
CC1CCC(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691693	1	43	-1.0	-46.45	336.04	5.50	-40.95
O=C(CCOCC(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691694	0	33	-1.0	-44.38	289.25	2.15	-42.23
O=C(CCOCC(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691694	1	33	-1.0	-44.39	289.32	2.15	-42.24
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1CCOCC1	REAL250004691695	0	42	-1.0	-41.84	306.03	1.78	-40.06
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004691695	1	42	-1.0	-41.84	306.10	1.80	-40.04
O=C(C(F)CC1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691696	0	42	-1.0	-41.63	325.68	5.63	-36.00
O=C(C(F)CC1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691696	1	42	-1.0	-41.66	325.75	5.64	-36.02
O=C(CC1=CC2=CNN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691697	0	36	-1.0	-51.04	306.98	3.48	-47.56
O=C(CC1=CC2=CNN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691697	1	36	-1.0	-51.04	307.05	3.48	-47.56
CC1C(=O)CCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691698	0	38	-1.0	-44.32	302.58	3.95	-40.37
CC1C(=O)CCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691698	1	38	-1.0	-44.29	302.66	3.96	-40.33
COC1CCCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691699	0	43	-1.0	-42.52	333.04	4.03	-38.49
COC1CCCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691699	1	43	-1.0	-42.53	333.11	4.05	-38.48
O=C(C1CC2=CC=C(F)C=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691700	0	34	-1.0	-42.43	289.40	5.24	-37.19
O=C(C1CC2=CC=C(F)C=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691700	1	34	-1.0	-42.46	289.48	5.26	-37.20
O=C(C1=CC=C2C=CCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691701	0	38	-1.0	-44.48	305.14	5.93	-38.55
O=C(C1=CC=C2C=CCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691701	1	38	-1.0	-44.47	305.21	5.94	-38.53
CC(C)CC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691702	0	42	-1.0	-43.69	331.12	6.26	-37.43
CC(C)CC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691702	1	42	-1.0	-43.70	331.19	6.27	-37.43
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004691703	0	34	-1.0	-44.01	278.34	3.35	-40.66
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691703	1	34	-1.0	-43.98	278.41	3.37	-40.61
O=C(C1=C(F)C=CC(O)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691704	0	31	-1.0	-48.47	283.20	1.16	-47.31
O=C(C1=C(F)C=CC(O)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691704	1	31	-1.0	-48.46	283.28	1.18	-47.28
O=C(C[C@@H]1CCCC[C@H]1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691705	0	40	-1.0	-44.34	310.47	1.76	-42.58
O=C(C[C@@H]1CCCC[C@H]1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691705	1	40	-1.0	-44.33	310.55	1.77	-42.56
O=C(C[C@H]1CCCC[C@@H]1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691706	0	40	-1.0	-44.35	310.43	1.77	-42.58
O=C(C[C@H]1CCCC[C@@H]1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691706	1	40	-1.0	-44.34	310.50	1.78	-42.56
O=C(C(F)=CC1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691707	0	40	-1.0	-38.45	318.76	5.56	-32.89
O=C(C(F)=CC1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691707	1	40	-1.0	-38.43	318.84	5.57	-32.86
CC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C=O	REAL250004691708	0	38	-1.0	-47.18	313.44	4.61	-42.57
CC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C=O	REAL250004691708	1	38	-1.0	-47.19	313.52	4.61	-42.58
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004691709	0	32	-1.0	-43.09	259.07	2.60	-40.49
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004691709	1	32	-1.0	-43.12	259.15	2.62	-40.50
CC(C)(C)N1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004691710	0	38	-1.0	-42.79	314.24	2.48	-40.31
CC(C)(C)N1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004691710	1	38	-1.0	-42.79	314.16	2.46	-40.33
CC(C)N1CCOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691711	0	42	-1.0	-44.04	317.14	1.42	-42.62
CC(C)N1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691711	1	42	-1.0	-44.04	317.21	1.43	-42.61
CN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C#N	REAL250004691712	0	31	-1.0	-46.49	273.36	1.53	-44.96
CN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C#N	REAL250004691712	1	31	-1.0	-46.47	273.29	1.51	-44.96
COC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004691713	0	37	-1.0	-40.52	284.12	2.86	-37.66
COC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004691713	1	37	-1.0	-40.52	284.19	2.88	-37.64
CN1C=CC(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691714	0	35	-1.0	-46.52	298.54	4.98	-41.54
CN1C=CC(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691714	1	35	-1.0	-46.46	298.62	4.98	-41.48
COC1=CC(C)=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691715	0	36	-1.0	-47.97	298.66	3.97	-44.00
COC1=CC(C)=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691715	1	36	-1.0	-47.98	298.59	3.97	-44.01
CS(=O)(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691716	0	36	-1.0	-41.16	293.32	0.26	-40.90
CS(=O)(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691716	1	36	-1.0	-41.15	293.40	0.27	-40.88
CCC(C)C(OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691717	0	39	-1.0	-44.96	302.83	3.57	-41.39
CCC(C)C(OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691717	1	39	-1.0	-44.97	302.90	3.58	-41.39
O=C(C1=CC=C(CO)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691718	0	34	-1.0	-42.60	286.54	1.10	-41.50
O=C(C1=CC=C(CO)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691718	1	34	-1.0	-42.59	286.61	1.11	-41.48
O=C(C1=NC=C(Cl)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691719	0	26	-1.0	-41.65	254.73	1.43	-40.22
O=C(C1=NC=C(Cl)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691719	1	26	-1.0	-41.62	254.66	1.41	-40.21
CC(C)(C)OC(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691720	0	41	-1.0	-41.93	331.09	4.59	-37.34
CC(C)(C)OC(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691720	1	41	-1.0	-41.96	331.17	4.60	-37.36
O=C(C1=NC=C(F)C=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691722	0	29	-1.0	-42.83	260.67	2.91	-39.92
O=C(C1=NC=C(F)C=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691722	1	29	-1.0	-42.79	260.60	2.91	-39.88
O=C(C1=CC(O)=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691723	0	31	-1.0	-43.70	279.42	1.36	-42.34
O=C(C1=CC(O)=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691723	1	31	-1.0	-43.73	279.49	1.37	-42.36
COC(=CC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691724	0	38	-1.0	-41.86	311.32	5.00	-36.86
COC(=CC1=CC=CC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691724	1	38	-1.0	-41.85	311.39	5.02	-36.83
COC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691725	0	32	-1.0	-39.80	276.59	-0.27	-40.07
COC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691725	1	32	-1.0	-39.81	276.52	-0.28	-40.09
O=C(C[C@H]1CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691726	0	34	-1.0	-44.81	275.24	1.91	-42.90
O=C(C[C@H]1CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691726	1	34	-1.0	-44.85	275.31	1.91	-42.94
O=C(C1=CN=C2CCCCN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004691727	0	37	-1.0	-44.12	293.15	3.71	-40.41
O=C(C1=CN=C2CCCCN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004691727	1	37	-1.0	-44.10	293.23	3.71	-40.39
O=C(C1=C(Cl)OC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691728	0	27	-1.0	-44.36	248.07	2.26	-42.10
O=C(C1=C(Cl)OC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691728	1	27	-1.0	-44.35	248.14	2.28	-42.07
CSC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691729	0	31	-1.0	-40.51	273.93	3.44	-37.07
CSC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691729	1	31	-1.0	-40.48	274.01	3.45	-37.03
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004691730	0	33	-1.0	-43.90	289.82	4.88	-39.02
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004691730	1	33	-1.0	-43.94	289.89	4.89	-39.05
O=C(C1=CC2=CC=CC=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691731	0	35	-1.0	-45.54	291.43	3.96	-41.58
O=C(C1=CC2=CC=CC=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691731	1	35	-1.0	-45.52	291.36	3.95	-41.57
O=C(C1CCCS(=O)(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691733	0	36	-1.0	-48.10	300.28	0.22	-47.88
O=C(C1CCCS(=O)(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691733	1	36	-1.0	-48.12	300.36	0.23	-47.89
CN1C=CC=C1C(=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691734	0	33	-1.0	-41.58	277.82	3.33	-38.25
CN1C=CC=C1C(=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691734	1	33	-1.0	-41.62	277.89	3.34	-38.28
CCC(C)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691735	0	38	-1.0	-42.74	299.50	4.50	-38.24
CCC(C)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691735	1	38	-1.0	-42.75	299.58	4.51	-38.24
O=C(C1=C2CCCC2=CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691736	0	34	-1.0	-43.64	282.73	3.99	-39.65
O=C(C1=C2CCCC2=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691736	1	34	-1.0	-43.61	282.80	4.00	-39.61
CCOC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004691737	0	40	-1.0	-40.36	304.10	3.71	-36.65
CCOC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004691737	1	40	-1.0	-40.35	304.17	3.71	-36.64
NC(=O)CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CO1	REAL250004691738	0	34	-1.0	-49.92	289.17	-0.67	-50.59
NC(=O)CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CO1	REAL250004691738	1	34	-1.0	-49.96	289.24	-0.66	-50.62
O=C(C(O)C1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691739	0	33	-1.0	-45.29	275.03	0.61	-44.68
O=C(C(O)C1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691739	1	33	-1.0	-45.24	274.96	0.61	-44.63
CC1=NOC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691740	0	32	-1.0	-48.62	277.66	2.95	-45.67
CC1=NOC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691740	1	32	-1.0	-48.64	277.73	2.96	-45.68
CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691741	0	42	-1.0	-41.87	323.46	2.38	-39.49
CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691741	1	42	-1.0	-41.90	323.53	2.38	-39.52
O=C(C1=C2CCOCC2=CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691742	0	35	-1.0	-43.64	289.27	2.12	-41.52
O=C(C1=C2CCOCC2=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691742	1	35	-1.0	-43.65	289.34	2.12	-41.53
CCC1OCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691743	0	37	-1.0	-42.22	292.58	2.46	-39.76
CCC1OCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691743	1	37	-1.0	-42.28	292.66	2.46	-39.82
CC1=CN=C(COCC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691744	0	36	-1.0	-53.01	312.62	0.71	-52.30
CC1=CN=C(COCC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691744	1	36	-1.0	-53.01	312.69	0.73	-52.28
COCC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691745	0	33	-1.0	-42.75	293.07	0.66	-42.09
COCC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691745	1	33	-1.0	-42.78	293.14	0.67	-42.11
COC(=O)COCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691746	0	33	-1.0	-55.10	289.80	2.62	-52.48
COC(=O)COCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691746	1	33	-1.0	-55.16	289.88	2.64	-52.52
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C(C(C)C)O1	REAL250004691747	0	38	-1.0	-41.14	314.24	2.18	-38.96
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C(C(C)C)O1	REAL250004691747	1	38	-1.0	-41.13	314.31	2.19	-38.94
CC(C)(C)CCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691748	0	44	-1.0	-42.93	340.44	5.80	-37.13
CC(C)(C)CCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691748	1	44	-1.0	-42.94	340.52	5.81	-37.13
O=C(C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691749	0	37	-1.0	-46.49	307.84	-4.34	-50.83
O=C(C1=C[C@@H](O)[C@@H](O)[C@H](O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691749	1	37	-1.0	-46.48	307.92	-4.34	-50.82
O=C(C1=C(F)C=CN=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691750	0	29	-1.0	-46.20	267.38	2.14	-44.06
O=C(C1=C(F)C=CN=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691750	1	29	-1.0	-46.20	267.31	2.13	-44.07
CN1C=NC2=CC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)N=C21	REAL250004691751	0	35	-1.0	-45.71	297.96	5.04	-40.67
CN1C=NC2=CC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)N=C21	REAL250004691751	1	35	-1.0	-45.73	297.89	5.03	-40.70
O=C(C1=NN2C=CC=NC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691752	0	32	-1.0	-48.78	279.18	2.99	-45.79
O=C(C1=NN2C=CC=NC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691752	1	32	-1.0	-48.78	279.11	2.98	-45.80
CC(O)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004691753	0	34	-1.0	-40.81	271.04	1.00	-39.81
CC(O)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691753	1	34	-1.0	-40.82	271.11	1.00	-39.82
O=C(C1CCC2=CC=CN=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691754	0	36	-1.0	-49.97	297.76	3.87	-46.10
O=C(C1CCC2=CC=CN=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691754	1	36	-1.0	-49.97	297.83	3.88	-46.09
CC(C)(C)OCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691755	0	42	-1.0	-45.43	332.05	3.72	-41.71
CC(C)(C)OCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691755	1	42	-1.0	-45.45	332.12	3.74	-41.71
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004691756	0	30	-1.0	-43.34	262.99	3.37	-39.97
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004691756	1	30	-1.0	-43.33	263.06	3.38	-39.95
O=C(C1=CC([N+](=O)[O-])=NN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691757	0	29	-1.0	-40.55	263.04	2.21	-38.34
O=C(C1=CC([N+](=O)[O-])=NN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691757	1	29	-1.0	-40.54	263.11	2.22	-38.32
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C(C(C)C)O1	REAL250004691758	0	39	-1.0	-42.06	317.15	4.76	-37.30
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C(C(C)C)O1	REAL250004691758	1	39	-1.0	-42.11	317.22	4.76	-37.35
CC1=CSC(C(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691759	0	35	-1.0	-40.51	306.28	2.96	-37.55
CC1=CSC(C(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691759	1	35	-1.0	-40.52	306.35	2.97	-37.55
CC1=COC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004691760	0	33	-1.0	-42.29	276.55	3.43	-38.86
CC1=COC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004691760	1	33	-1.0	-42.29	276.63	3.43	-38.86
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CN1	REAL250004691761	0	34	-1.0	-45.93	276.58	2.88	-43.05
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CN1	REAL250004691761	1	34	-1.0	-46.00	276.65	2.88	-43.12
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CN1	REAL250004691762	0	37	-1.0	-46.17	296.65	3.47	-42.70
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CN1	REAL250004691762	1	37	-1.0	-46.14	296.73	3.47	-42.67
O=C(C(C1CCC1)C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691763	0	43	-1.0	-43.46	332.53	6.12	-37.34
O=C(C(C1CCC1)C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691763	1	43	-1.0	-43.44	332.61	6.15	-37.29
CC1=NC=CC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691764	0	35	-1.0	-46.43	292.55	3.43	-43.00
CC1=NC=CC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691764	1	35	-1.0	-46.38	292.62	3.44	-42.94
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691765	0	37	-1.0	-43.51	307.96	6.08	-37.43
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691765	1	37	-1.0	-43.51	308.03	6.09	-37.42
O=C(C1=C(Cl)C=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691766	0	27	-1.0	-43.46	256.08	3.23	-40.23
O=C(C1=C(Cl)C=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691766	1	27	-1.0	-43.44	256.15	3.25	-40.19
O=C(CC1=COC2=CC=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004691767	0	36	-1.0	-47.90	308.64	5.13	-42.77
O=C(CC1=COC2=CC=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004691767	1	36	-1.0	-47.90	308.72	5.14	-42.76
CN1N=CC=C1COCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691768	0	37	-1.0	-51.97	316.04	2.87	-49.10
CN1N=CC=C1COCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691768	1	37	-1.0	-51.97	316.12	2.88	-49.09
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004691769	0	37	-1.0	-46.25	292.39	2.27	-43.98
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004691769	1	37	-1.0	-46.26	292.46	2.28	-43.98
O=C(C1=CN2C=NC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691770	0	33	-1.0	-42.93	287.54	5.36	-37.57
O=C(C1=CN2C=NC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691770	1	33	-1.0	-42.97	287.62	5.37	-37.60
O=C(C1COC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691771	0	29	-1.0	-50.87	252.42	-1.70	-52.57
O=C(C1COC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691771	1	29	-1.0	-50.89	252.50	-1.70	-52.59
CC1=COC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691772	0	33	-1.0	-43.50	284.60	3.48	-40.02
CC1=COC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691772	1	33	-1.0	-43.53	284.67	3.48	-40.05
COC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004691773	0	38	-1.0	-40.03	286.55	0.57	-39.46
COC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004691773	1	38	-1.0	-40.06	286.62	0.59	-39.47
COCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004691774	0	33	-1.0	-44.29	288.14	0.54	-43.75
COCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004691774	1	33	-1.0	-44.29	288.21	0.56	-43.73
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)OC=C1	REAL250004691775	0	36	-1.0	-43.01	296.10	4.09	-38.92
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004691775	1	36	-1.0	-43.00	296.18	4.09	-38.91
O=C(C1=CC=NC2=NNN=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691776	0	31	-1.0	-50.19	270.07	0.36	-49.83
O=C(C1=CC=NC2=NNN=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691776	1	31	-1.0	-50.21	270.15	0.37	-49.84
CC(C)(C)C(NC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691777	0	41	-1.0	-41.05	313.03	-0.73	-41.78
CC(C)(C)C(NC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691777	1	41	-1.0	-41.03	313.10	-0.72	-41.75
CC(C)C1=NN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691778	0	34	-1.0	-40.24	300.48	2.31	-37.93
CC(C)C1=NN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691778	1	34	-1.0	-40.20	300.55	2.32	-37.88
O=C(CCCC1=NC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691779	0	35	-1.0	-47.15	308.40	3.48	-43.67
O=C(CCCC1=NC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691779	1	35	-1.0	-47.15	308.48	3.48	-43.67
CC1=NC=CN1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691780	0	33	-1.0	-49.23	282.30	3.62	-45.61
CC1=NC=CN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691780	1	33	-1.0	-49.24	282.37	3.62	-45.62
COCC1=NN(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691781	0	37	-1.0	-49.11	306.77	1.03	-48.08
COCC1=NN(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691781	1	37	-1.0	-49.09	306.84	1.04	-48.05
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004691782	0	30	-1.0	-42.09	274.77	2.35	-39.74
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1Cl	REAL250004691782	1	30	-1.0	-42.08	274.70	2.33	-39.75
CC1(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004691783	0	41	-1.0	-43.88	317.60	3.41	-40.47
CC1(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004691783	1	41	-1.0	-43.93	317.68	3.42	-40.51
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN=C1F	REAL250004691784	0	32	-1.0	-42.54	271.64	2.37	-40.17
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN=C1F	REAL250004691784	1	32	-1.0	-42.53	271.57	2.36	-40.17
CN(C)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691785	1	35	-1.0	-42.01	275.07	0.65	-41.36
CN(C)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691785	1	35	-1.0	-42.04	275.14	0.68	-41.36
N#CC1=CC=C(F)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691786	0	31	-1.0	-46.14	280.65	4.17	-41.97
N#CC1=CC=C(F)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691786	1	31	-1.0	-46.11	280.72	4.17	-41.94
CN1C=C(C=O)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691788	0	33	-1.0	-48.34	279.04	2.88	-45.46
CN1C=C(C=O)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691788	1	33	-1.0	-48.31	279.11	2.88	-45.43
CN1C(C=O)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691789	0	33	-1.0	-47.23	275.14	2.70	-44.53
CN1C(C=O)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691789	1	33	-1.0	-47.24	275.21	2.71	-44.53
O=CN1CCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691790	0	34	-1.0	-49.18	282.45	1.87	-47.31
O=CN1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691790	1	34	-1.0	-49.15	282.53	1.88	-47.27
O=C(CCC1=NNN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691791	0	32	-1.0	-43.37	275.91	0.64	-42.73
O=C(CCC1=NNN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691791	1	32	-1.0	-43.38	275.98	0.65	-42.73
CCC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004691792	0	38	-1.0	-48.35	317.11	4.54	-43.81
CCC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004691792	1	38	-1.0	-48.39	317.18	4.56	-43.83
O=C(CCC1(O)CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691793	0	37	-1.0	-44.45	298.24	1.43	-43.02
O=C(CCC1(O)CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691793	1	37	-1.0	-44.46	298.32	1.44	-43.02
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC=CCC1	REAL250004691794	0	37	-1.0	-43.48	278.30	4.00	-39.48
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC=CCC1	REAL250004691794	1	37	-1.0	-43.52	278.37	4.01	-39.51
CC1CC2=CC=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C2O1	REAL250004691795	0	38	-1.0	-48.93	311.24	4.34	-44.59
CC1CC2=CC=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C2O1	REAL250004691795	1	38	-1.0	-48.89	311.31	4.34	-44.55
O=C(C1=CN(CC2CC2)N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691796	0	36	-1.0	-43.37	306.98	2.95	-40.42
O=C(C1=CN(CC2CC2)N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691796	1	36	-1.0	-43.33	306.90	2.95	-40.38
O=C(C1=CC2=CC=NC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691797	0	35	-1.0	-44.41	291.14	4.04	-40.37
O=C(C1=CC2=CC=NC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691797	1	35	-1.0	-44.41	291.06	4.03	-40.38
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C2=C1CCC2	REAL250004691798	0	40	-1.0	-44.04	318.83	6.17	-37.87
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C2=C1CCC2	REAL250004691798	1	40	-1.0	-44.05	318.91	6.19	-37.86
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004691799	0	30	-1.0	-42.58	257.84	3.35	-39.23
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004691799	1	30	-1.0	-42.63	257.91	3.37	-39.26
O=C(CC1(O)CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691800	0	34	-1.0	-42.66	275.52	1.88	-40.78
O=C(CC1(O)CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691800	1	34	-1.0	-42.68	275.59	1.89	-40.79
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C(C)C	REAL250004691801	0	39	-1.0	-45.57	320.22	4.01	-41.56
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C(C)C	REAL250004691801	1	39	-1.0	-45.57	320.29	4.02	-41.55
CN1N=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691802	0	35	-1.0	-44.82	298.99	1.73	-43.09
CN1N=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691802	1	35	-1.0	-44.79	299.06	1.75	-43.04
CCC(CC(F)(F)F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691803	0	35	-1.0	-40.52	293.53	3.89	-36.63
CCC(CC(F)(F)F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691803	1	35	-1.0	-40.56	293.61	3.91	-36.65
O=C(CC1CCC2CC21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691804	0	37	-1.0	-42.78	294.11	5.14	-37.64
O=C(CC1CCC2CC21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691804	1	37	-1.0	-42.79	294.18	5.14	-37.65
CC1=NN=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691805	0	31	-1.0	-48.90	281.92	1.53	-47.37
CC1=NN=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691805	1	31	-1.0	-48.97	282.00	1.54	-47.43
CC1=CC=C(F)C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691806	0	36	-1.0	-46.37	307.55	5.48	-40.89
CC1=CC=C(F)C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691806	1	36	-1.0	-46.35	307.62	5.48	-40.87
C=CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004691807	0	43	-1.0	-43.29	312.12	5.15	-38.14
C=CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004691807	1	43	-1.0	-43.28	312.20	5.15	-38.13
CC1=CN=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691808	0	38	-1.0	-43.85	318.43	4.43	-39.42
CC1=CN=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691808	1	38	-1.0	-43.87	318.50	4.45	-39.42
O=C(CCC1=CN=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691809	0	34	-1.0	-43.95	291.84	3.60	-40.35
O=C(CCC1=CN=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691809	1	34	-1.0	-43.92	291.77	3.58	-40.34
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)OC(C(C)C)=N1	REAL250004691810	0	38	-1.0	-40.22	314.44	1.49	-38.73
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)OC(C(C)C)=N1	REAL250004691810	1	38	-1.0	-40.22	314.52	1.50	-38.72
CC(C)CC(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691811	0	47	-1.0	-42.53	342.16	5.93	-36.60
CC(C)CC(CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691811	1	47	-1.0	-42.53	342.24	5.94	-36.59
O=C(CCCC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004691812	0	38	-1.0	-51.99	318.03	4.84	-47.15
O=C(CCCC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691812	1	38	-1.0	-52.00	318.11	4.86	-47.14
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004691813	0	39	-1.0	-36.15	287.36	4.11	-32.04
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004691813	1	39	-1.0	-36.13	287.43	4.13	-32.00
O=C(C1CC12CCSCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691814	0	38	-1.0	-42.71	306.35	5.32	-37.39
O=C(C1CC12CCSCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691814	1	38	-1.0	-42.72	306.42	5.34	-37.38
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004691815	0	35	-1.0	-41.87	295.85	2.84	-39.03
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004691815	1	35	-1.0	-41.89	295.92	2.85	-39.04
CC1=NC2=CC=NN2C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691816	0	35	-1.0	-41.72	301.56	3.35	-38.37
CC1=NC2=CC=NN2C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691816	1	35	-1.0	-41.74	301.64	3.36	-38.38
CCCCCC(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691817	0	39	-1.0	-42.04	311.82	2.59	-39.45
CCCCCC(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691817	1	39	-1.0	-42.05	311.89	2.60	-39.45
O=C(C1=CNC2=NC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691818	0	33	-1.0	-45.93	286.64	3.30	-42.63
O=C(C1=CNC2=NC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691818	1	33	-1.0	-45.94	286.71	3.31	-42.63
O=C(C1=CN=C2NC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691818	1	33	-1.0	-46.36	276.21	2.85	-43.51
O=C(C1=CN=C2NC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691818	1	33	-1.0	-46.40	276.28	2.86	-43.54
O=C(CSC(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691819	0	27	-1.0	-43.13	256.93	2.63	-40.50
O=C(CSC(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691819	1	27	-1.0	-43.10	257.01	2.64	-40.46
CCC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691820	0	35	-1.0	-40.51	295.17	3.60	-36.91
CCC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691820	1	35	-1.0	-40.52	295.25	3.63	-36.89
O=C(C1CC1)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691821	0	36	-1.0	-39.52	304.00	4.32	-35.20
O=C(C1CC1)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691821	1	36	-1.0	-39.50	304.08	4.33	-35.17
CC(=O)C1=CN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004691822	0	34	-1.0	-53.15	301.68	1.22	-51.93
CC(=O)C1=CN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004691822	1	34	-1.0	-53.16	301.76	1.24	-51.92
O=C(C#CC1=CC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691823	0	29	-1.0	-41.86	277.62	4.49	-37.37
O=C(C#CC1=CC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691823	1	29	-1.0	-41.85	277.69	4.51	-37.34
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691824	0	39	-1.0	-42.89	312.45	5.25	-37.64
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691824	1	39	-1.0	-42.90	312.52	5.26	-37.64
O=C(C1=CC2=C(CCCC2)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691825	0	38	-1.0	-43.92	301.25	4.37	-39.55
O=C(C1=CC2=C(CCCC2)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691825	1	38	-1.0	-43.95	301.32	4.38	-39.57
O=C(CCC1CCC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691826	0	37	-1.0	-49.86	304.43	1.24	-48.62
O=C(CCC1CCC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691826	1	37	-1.0	-49.89	304.50	1.26	-48.63
O=C(CC1=CC=C(O)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691827	0	34	-1.0	-47.54	297.98	1.99	-45.55
O=C(CC1=CC=C(O)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691827	1	34	-1.0	-47.50	298.05	2.00	-45.50
O=C(C1CCCCC1(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004691828	0	36	-1.0	-47.93	291.01	4.29	-43.64
O=C(C1CCCCC1(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004691828	1	36	-1.0	-47.96	291.08	4.30	-43.66
CC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1C	REAL250004691829	0	42	-1.0	-42.54	312.17	5.03	-37.51
CC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1C	REAL250004691829	1	42	-1.0	-42.52	312.25	5.05	-37.47
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691830	0	35	-1.0	-42.40	285.70	2.23	-40.17
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691830	1	35	-1.0	-42.41	285.77	2.23	-40.18
COC1COCCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691831	0	41	-1.0	-42.51	323.23	1.72	-40.79
COC1COCCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691831	1	41	-1.0	-42.54	323.31	1.74	-40.80
CC(C)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691832	0	38	-1.0	-42.89	302.77	4.63	-38.26
CC(C)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691832	1	38	-1.0	-42.92	302.85	4.63	-38.29
CCCC1CCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691833	0	42	-1.0	-43.08	320.71	5.50	-37.58
CCCC1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691833	1	42	-1.0	-43.06	320.78	5.52	-37.54
CN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004691834	0	30	-1.0	-43.59	268.73	1.77	-41.82
CN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004691834	1	30	-1.0	-43.57	268.66	1.76	-41.81
CCOC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691835	0	33	-1.0	-38.21	286.81	0.32	-37.89
CCOC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691835	1	33	-1.0	-38.18	286.74	0.32	-37.86
CC(C)(CCC(=O)N1CCC(C2=N[N-]N=N2)C1)[N+](=O)[O-]	REAL250004691836	0	37	-1.0	-49.47	303.75	3.80	-45.67
CC(C)(CCC(=O)N1CCC(C2=NN=N[N-]2)C1)[N+](=O)[O-]	REAL250004691836	1	37	-1.0	-49.50	303.82	3.80	-45.70
CC1=CN=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691837	0	32	-1.0	-41.40	267.04	2.55	-38.85
CC1=CN=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691837	1	32	-1.0	-41.40	266.97	2.54	-38.86
CC(C)(C)C(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691838	0	43	-1.0	-51.82	344.28	5.09	-46.73
CC(C)(C)C(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691838	1	43	-1.0	-51.83	344.36	5.09	-46.74
O=C(C1=C2CCCCC2=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691839	0	36	-1.0	-39.57	293.29	3.73	-35.84
O=C(C1=C2CCCCC2=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691839	1	36	-1.0	-39.56	293.36	3.73	-35.83
O=C(CC1CC(=O)NC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691840	0	33	-1.0	-53.31	280.84	0.92	-52.39
O=C(CC1CC(=O)NC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691840	1	33	-1.0	-53.33	280.91	0.93	-52.40
NC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004691841	0	32	-1.0	-45.15	275.18	-1.31	-46.46
NC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004691841	1	32	-1.0	-45.18	275.25	-1.29	-46.47
O=C(C1=C2C=CNC2=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691842	0	33	-1.0	-48.53	278.91	2.77	-45.76
O=C(C1=C2C=CNC2=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691842	1	33	-1.0	-48.56	278.98	2.78	-45.78
N#CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004691843	0	28	-1.0	-45.35	261.99	3.13	-42.22
N#CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004691843	1	28	-1.0	-45.41	262.07	3.14	-42.27
O=C(C1=CC=CC2=C1CCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691844	0	40	-1.0	-44.21	313.58	6.10	-38.11
O=C(C1=CC=CC2=C1CCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691844	1	40	-1.0	-44.21	313.65	6.12	-38.09
O=C(C1=NSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691845	0	26	-1.0	-42.33	239.24	1.74	-40.59
O=C(C1=NSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691845	1	26	-1.0	-42.38	239.17	1.74	-40.64
CCC1CCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691846	0	39	-1.0	-42.90	300.80	4.73	-38.17
CCC1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691846	1	39	-1.0	-42.91	300.87	4.74	-38.17
O=C(C=CC1CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691847	0	35	-1.0	-45.50	289.67	2.42	-43.08
O=C(C=CC1CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691847	1	35	-1.0	-45.54	289.75	2.42	-43.12
O=C(C1=NN2CCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691848	0	34	-1.0	-46.81	282.54	2.82	-43.99
O=C(C1=NN2CCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691848	1	34	-1.0	-46.77	282.61	2.84	-43.93
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC12CCCC2	REAL250004691849	0	38	-1.0	-39.77	312.19	5.01	-34.76
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC12CCCC2	REAL250004691849	1	38	-1.0	-39.73	312.26	5.02	-34.71
CC1CCCC1(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691850	0	39	-1.0	-36.42	288.54	4.19	-32.23
CC1CCCC1(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691850	1	39	-1.0	-36.44	288.61	4.21	-32.23
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C(C#N)N1	REAL250004691851	0	32	-1.0	-43.53	276.01	2.41	-41.12
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C(C#N)N1	REAL250004691851	1	32	-1.0	-43.52	276.08	2.41	-41.11
O=C(C1=C2CCCN2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691852	0	34	-1.0	-46.38	278.69	2.20	-44.18
O=C(C1=C2CCCN2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691852	1	34	-1.0	-46.39	278.76	2.21	-44.18
O=C(C=CC1=CNN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691853	0	31	-1.0	-46.77	270.56	1.78	-44.99
O=C(C=CC1=CNN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691853	1	31	-1.0	-46.79	270.63	1.79	-45.00
O=C(C1=CC(=O)NN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691854	0	29	-1.0	-42.22	260.07	-0.51	-42.73
O=C(C1=CC(=O)NN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691854	1	29	-1.0	-42.23	260.15	-0.51	-42.74
CC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691855	0	31	-1.0	-50.07	263.02	2.32	-47.75
CC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691855	1	31	-1.0	-50.08	263.09	2.35	-47.73
O=C([C@@H]1CNC(=O)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691856	0	29	-1.0	-53.74	250.12	-1.33	-55.07
O=C([C@@H]1CNC(=O)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691856	1	29	-1.0	-53.75	250.20	-1.32	-55.07
C[Si](C)(C)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691857	0	41	-1.0	-44.21	335.67	7.18	-37.03
C[Si](C)(C)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691857	1	41	-1.0	-44.18	335.75	7.19	-36.99
CN1C=C(C=C(C#N)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691858	0	35	-1.0	-41.90	301.15	2.76	-39.14
CN1C=C(C=C(C#N)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691858	1	35	-1.0	-41.94	301.22	2.77	-39.17
O=C(C1CCC2=NC=CN2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691859	0	37	-1.0	-43.87	300.83	4.08	-39.79
O=C(C1CCC2=NC=CN2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691859	1	37	-1.0	-43.84	300.90	4.10	-39.74
CN1C=NC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691860	0	37	-1.0	-45.49	311.12	5.27	-40.22
CN1C=NC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691860	1	37	-1.0	-45.51	311.20	5.28	-40.23
CC1=NN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691861	0	28	-1.0	-41.07	258.21	0.96	-40.11
CC1=NN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691861	1	28	-1.0	-41.09	258.28	0.98	-40.11
CC(F)(F)C(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691862	0	35	-1.0	-49.04	271.80	3.06	-45.98
CC(F)(F)C(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691862	1	35	-1.0	-49.06	271.87	3.08	-45.98
CC(=O)N[C@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)(C)C	REAL250004691863	0	42	-1.0	-40.55	320.57	2.03	-38.52
CC(=O)N[C@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)(C)C	REAL250004691863	1	42	-1.0	-40.58	320.65	2.03	-38.55
O=C(CSC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691864	0	31	-1.0	-44.36	275.83	3.95	-40.41
O=C(CSC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691864	1	31	-1.0	-44.35	275.90	3.96	-40.39
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C(F)(F)F)CCC1	REAL250004691865	0	33	-1.0	-40.60	271.17	3.31	-37.29
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C(F)(F)F)CCC1	REAL250004691865	1	33	-1.0	-40.62	271.25	3.34	-37.28
CC1=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004691866	0	36	-1.0	-48.49	302.94	3.03	-45.46
CC1=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004691866	1	36	-1.0	-48.47	303.02	3.04	-45.43
O=C(C1=C2OCCCN2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691867	0	35	-1.0	-49.72	286.62	0.85	-48.87
O=C(C1=C2OCCCN2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691867	1	35	-1.0	-49.70	286.55	0.83	-48.87
CC1=CC(C#N)=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691868	0	33	-1.0	-41.57	286.60	3.83	-37.74
CC1=CC(C#N)=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691868	1	33	-1.0	-41.55	286.52	3.82	-37.73
CC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691869	0	33	-1.0	-52.22	282.88	2.75	-49.47
CC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691869	1	33	-1.0	-52.22	282.96	2.76	-49.46
COC1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691870	0	40	-1.0	-37.07	313.42	3.19	-33.88
COC1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691870	1	40	-1.0	-37.05	313.49	3.20	-33.85
CNC(=O)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691871	0	35	-1.0	-53.55	296.38	-1.25	-54.80
CNC(=O)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691871	1	35	-1.0	-53.49	296.45	-1.23	-54.72
CCN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691872	0	32	-1.0	-41.46	275.59	1.18	-40.28
CCN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691872	1	32	-1.0	-41.46	275.52	1.17	-40.29
CCOC1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691873	0	34	-1.0	-40.45	287.89	-0.73	-41.18
CCOC1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691873	1	34	-1.0	-40.49	287.96	-0.73	-41.22
O=C(C1CCC2=CN=CN2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691874	0	37	-1.0	-43.72	299.89	4.78	-38.94
O=C(C1CCC2=CN=CN2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691874	1	37	-1.0	-43.70	299.97	4.80	-38.90
O=C(C1CC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691875	0	37	-1.0	-43.05	299.07	5.66	-37.39
O=C(C1CC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691875	1	37	-1.0	-43.04	299.14	5.67	-37.37
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C2CC2)=NO1	REAL250004691876	0	36	-1.0	-40.65	311.00	4.48	-36.17
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C2CC2)=NO1	REAL250004691876	1	36	-1.0	-40.65	311.07	4.49	-36.16
O=C(C1=NC=CN2C=CN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004691877	0	32	-1.0	-53.81	276.40	3.45	-50.36
O=C(C1=NC=CN2C=CN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004691877	1	32	-1.0	-53.79	276.33	3.44	-50.35
CC(C)(C)N1C=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691878	0	38	-1.0	-48.25	313.41	4.69	-43.56
CC(C)(C)N1C=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691878	1	38	-1.0	-48.28	313.34	4.67	-43.61
CCCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004691879	0	35	-1.0	-40.77	296.78	3.84	-36.93
CCCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004691879	1	35	-1.0	-40.77	296.85	3.85	-36.92
NC1=NC(Cl)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691880	0	31	-1.0	-39.92	277.82	1.38	-38.54
NC1=NC(Cl)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691880	1	31	-1.0	-39.91	277.76	1.36	-38.55
CCC1=CC=C(C#CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004691881	0	38	-1.0	-42.16	330.77	6.87	-35.29
CCC1=CC=C(C#CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004691881	1	38	-1.0	-42.16	330.84	6.87	-35.29
N#CC1=CSC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691882	0	28	-1.0	-53.04	259.47	2.92	-50.12
N#CC1=CSC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691882	1	28	-1.0	-53.05	259.54	2.93	-50.12
CC(C)(C)C1=NNC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691883	0	39	-1.0	-44.14	301.02	2.47	-41.67
CC(C)(C)C1=NNC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691883	1	39	-1.0	-44.15	301.09	2.47	-41.68
O=C(CCC1=NOC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691884	0	32	-1.0	-44.29	277.09	2.87	-41.42
O=C(CCC1=NOC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691884	1	32	-1.0	-44.31	277.16	2.87	-41.44
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)(F)F	REAL250004691885	0	32	-1.0	-48.05	268.38	3.06	-44.99
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)(F)F	REAL250004691885	1	32	-1.0	-48.02	268.45	3.06	-44.96
CC(O)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004691886	0	37	-1.0	-40.67	287.14	1.59	-39.08
CC(O)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004691886	1	37	-1.0	-40.66	287.22	1.60	-39.06
CCN1N=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691887	0	32	-1.0	-40.31	267.13	0.90	-39.41
CCN1N=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691887	1	32	-1.0	-40.29	267.06	0.90	-39.39
CC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004691888	0	33	-1.0	-43.71	272.52	2.17	-41.54
CC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004691888	1	33	-1.0	-43.70	272.59	2.17	-41.53
CN1C=NC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC=C21	REAL250004691889	0	36	-1.0	-47.76	298.44	4.88	-42.88
CN1C=NC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC=C21	REAL250004691889	1	36	-1.0	-47.77	298.36	4.87	-42.90
CCN1N=C(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691890	0	35	-1.0	-41.37	294.15	1.77	-39.60
CCN1N=C(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691890	1	35	-1.0	-41.38	294.22	1.78	-39.60
O=CC1=CNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691891	0	30	-1.0	-53.95	261.93	1.72	-52.23
O=CC1=CNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691891	1	30	-1.0	-53.95	262.01	1.72	-52.23
O=C(CC1=CN=CC(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691892	0	33	-1.0	-48.16	286.61	0.12	-48.04
O=C(CC1=CN=CC(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691892	1	33	-1.0	-48.19	286.69	0.13	-48.06
CN1C=NN(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004691893	0	36	-1.0	-51.84	310.35	3.74	-48.10
CN1C=NN(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004691893	1	36	-1.0	-51.79	310.42	3.75	-48.04
NS(=O)(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691894	0	32	-1.0	-43.93	282.13	-2.54	-46.47
NS(=O)(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691894	1	32	-1.0	-43.94	282.20	-2.54	-46.48
CC1=NC=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691895	0	37	-1.0	-44.08	313.15	3.55	-40.53
CC1=NC=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691895	1	37	-1.0	-44.07	313.23	3.56	-40.51
O=C(CCN1C=NC=CC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691896	0	35	-1.0	-50.44	300.97	3.57	-46.87
O=C(CCN1C=NC=CC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691896	1	35	-1.0	-50.39	300.90	3.57	-46.82
CC(=O)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004691897	0	32	-1.0	-50.70	283.31	3.15	-47.55
CC(=O)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004691897	1	32	-1.0	-50.73	283.39	3.16	-47.57
COC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004691898	0	32	-1.0	-46.00	275.03	1.24	-44.76
COC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004691898	1	32	-1.0	-46.00	274.96	1.23	-44.77
O=C(C1CC2CCC1CC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691899	0	40	-1.0	-42.59	294.40	4.97	-37.62
O=C(C1CC2CCC1CC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691899	1	40	-1.0	-42.64	294.48	4.97	-37.67
COCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691900	0	34	-1.0	-43.86	291.05	0.66	-43.20
COCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691900	1	34	-1.0	-43.85	290.97	0.66	-43.19
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CN1C(C)C	REAL250004691901	0	40	-1.0	-45.47	315.87	5.18	-40.29
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CN1C(C)C	REAL250004691901	1	40	-1.0	-45.47	315.94	5.19	-40.28
CC1=CSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004691902	0	30	-1.0	-42.01	263.99	3.41	-38.60
CC1=CSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004691902	1	30	-1.0	-42.03	264.07	3.41	-38.62
O=C(CC1=CNC2=CN=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004691903	0	36	-1.0	-48.98	307.35	3.07	-45.91
O=C(CC1=CNC2=CN=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004691903	1	36	-1.0	-48.92	307.43	3.08	-45.84
CCCC(OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691904	0	36	-1.0	-36.69	291.23	3.25	-33.44
CCCC(OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691904	1	36	-1.0	-36.71	291.31	3.27	-33.44
O=C(C1=NC=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691905	0	29	-1.0	-45.18	262.26	3.26	-41.92
O=C(C1=NC=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691905	1	29	-1.0	-45.13	262.19	3.26	-41.87
O=C(C1=NN2CCCNC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691906	0	35	-1.0	-48.35	290.86	3.37	-44.98
O=C(C1=NN2CCCNC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691906	1	35	-1.0	-48.35	290.79	3.37	-44.98
O=C(C1=C(C2CC2)OC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691907	0	33	-1.0	-43.39	281.81	1.67	-41.72
O=C(C1=C(C2CC2)OC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691907	1	33	-1.0	-43.38	281.73	1.65	-41.73
O=C(C1=C(F)C=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691908	0	27	-1.0	-46.40	247.45	2.78	-43.62
O=C(C1=C(F)C=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691908	1	27	-1.0	-46.38	247.53	2.80	-43.58
COCC(C)C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691909	0	39	-1.0	-44.93	309.65	2.52	-42.41
COCC(C)C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691909	1	39	-1.0	-44.92	309.72	2.53	-42.39
O=C(C1CCC2=CC=CC(O)=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004691910	0	38	-1.0	-44.54	310.53	3.06	-41.48
O=C(C1CCC2=CC=CC(O)=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004691910	1	38	-1.0	-44.56	310.61	3.07	-41.49
CN1C=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691911	0	36	-1.0	-45.93	304.95	3.25	-42.68
CN1C=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691911	1	36	-1.0	-45.93	305.02	3.27	-42.66
COC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004691912	0	37	-1.0	-36.09	283.55	3.34	-32.75
COC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691912	1	37	-1.0	-36.11	283.63	3.36	-32.75
COC1CCCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691913	0	40	-1.0	-37.15	309.52	4.52	-32.63
COC1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691913	1	40	-1.0	-37.15	309.59	4.53	-32.62
CC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004691914	0	32	-1.0	-41.94	271.94	0.81	-41.13
CC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004691914	1	32	-1.0	-41.94	272.01	0.83	-41.11
O=C(C1=CC(F)=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691915	0	30	-1.0	-41.83	274.85	4.28	-37.55
O=C(C1=CC(F)=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691915	1	30	-1.0	-41.84	274.92	4.29	-37.55
CC(C)N1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004691916	0	35	-1.0	-42.69	294.39	1.90	-40.79
CC(C)N1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004691916	1	35	-1.0	-42.65	294.32	1.90	-40.75
O=C(CCC1=NC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691917	0	34	-1.0	-45.95	292.10	2.77	-43.18
O=C(CCC1=NC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691917	1	34	-1.0	-45.94	292.18	2.78	-43.16
O=C(C1=CC2=CN=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691918	0	32	-1.0	-40.83	279.16	2.75	-38.08
O=C(C1=CC2=CN=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691918	1	32	-1.0	-40.84	279.09	2.73	-38.11
O=C(CCC1=CN=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691919	0	32	-1.0	-43.22	286.96	2.81	-40.41
O=C(CCC1=CN=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691919	1	32	-1.0	-43.24	286.89	2.80	-40.44
CC1=CC=CC(Cl)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691920	0	33	-1.0	-44.74	295.09	4.89	-39.85
CC1=CC=CC(Cl)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691920	1	33	-1.0	-44.73	295.16	4.89	-39.84
CC1=NC(C2CC2)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691921	0	39	-1.0	-41.97	316.79	4.55	-37.42
CC1=NC(C2CC2)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691921	1	39	-1.0	-41.95	316.86	4.57	-37.38
CC(C)(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004691922	0	39	-1.0	-41.30	297.61	4.92	-36.38
CC(C)(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004691922	1	39	-1.0	-41.34	297.69	4.93	-36.41
O=C(C1CCCC2=C1NN=N2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691923	0	36	-1.0	-47.38	293.75	1.33	-46.05
O=C(C1CCCC2=C1NN=N2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691923	1	36	-1.0	-47.39	293.83	1.34	-46.05
CCC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691924	0	35	-1.0	-40.58	293.62	0.89	-39.69
CCC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691924	1	35	-1.0	-40.60	293.69	0.90	-39.70
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(Br)CC1	REAL250004691925	0	27	-1.0	-36.78	245.27	2.81	-33.97
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(Br)CC1	REAL250004691925	1	27	-1.0	-36.77	245.34	2.82	-33.95
O=C(C1=NOC(CO)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691926	0	30	-1.0	-43.74	265.20	-1.07	-44.81
O=C(C1=NOC(CO)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691926	1	30	-1.0	-43.76	265.27	-1.05	-44.81
O=C(CC1=CC=NC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691927	0	32	-1.0	-47.52	282.04	2.94	-44.58
O=C(CC1=CC=NC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691927	1	32	-1.0	-47.51	282.11	2.95	-44.56
CC1=CC=C(O)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691928	0	34	-1.0	-43.92	283.39	1.47	-42.45
CC1=CC=C(O)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691928	1	34	-1.0	-43.91	283.46	1.48	-42.43
COCC1=NOC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691929	0	33	-1.0	-45.78	281.23	0.84	-44.94
COCC1=NOC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691929	1	33	-1.0	-45.84	281.30	0.86	-44.98
COC(=O)CC(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691930	0	38	-1.0	-50.20	310.31	3.80	-46.40
COC(=O)CC(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691930	1	38	-1.0	-50.19	310.38	3.81	-46.38
O=C(C1=C(C2CC2)N=CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691931	0	33	-1.0	-42.68	281.72	1.02	-41.66
O=C(C1=C(C2CC2)N=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691931	1	33	-1.0	-42.68	281.79	1.04	-41.64
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(F)CCCCC1	REAL250004691932	0	36	-1.0	-39.18	280.06	3.98	-35.20
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(F)CCCCC1	REAL250004691932	1	36	-1.0	-39.21	280.13	3.99	-35.22
N#CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004691933	0	30	-1.0	-44.53	270.70	3.04	-41.49
N#CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004691933	1	30	-1.0	-44.51	270.63	3.02	-41.49
CC1=CC=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004691934	0	36	-1.0	-42.27	314.23	5.47	-36.80
CC1=CC=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004691934	1	36	-1.0	-42.30	314.30	5.47	-36.83
CC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004691935	0	33	-1.0	-44.56	283.35	2.36	-42.20
CC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004691935	1	33	-1.0	-44.59	283.42	2.38	-42.21
O=C(CC1CCCC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691936	0	37	-1.0	-51.30	298.50	1.42	-49.88
O=C(CC1CCCC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691936	1	37	-1.0	-51.35	298.57	1.43	-49.92
O=C(C1CCCSC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691937	0	34	-1.0	-41.26	282.40	3.91	-37.35
O=C(C1CCCSC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691937	1	34	-1.0	-41.27	282.48	3.93	-37.34
O=C(C1=NN2CCOC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691938	0	32	-1.0	-44.92	273.43	-0.06	-44.98
O=C(C1=NN2CCOC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691938	1	32	-1.0	-44.93	273.36	-0.06	-44.99
C#CC1=CC=CC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691939	0	35	-1.0	-45.71	305.88	5.84	-39.87
C#CC1=CC=CC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691939	1	35	-1.0	-45.73	305.96	5.84	-39.89
O=C(C1=CC2=NON=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691940	0	31	-1.0	-39.99	269.69	2.52	-37.47
O=C(C1=CC2=NON=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691940	1	31	-1.0	-39.95	269.62	2.50	-37.45
O=C([C@@H]1CC(=O)NC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691941	0	32	-1.0	-54.39	272.79	-2.65	-57.04
O=C([C@@H]1CC(=O)NC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691941	1	32	-1.0	-54.43	272.87	-2.64	-57.07
O=C(C=CCN1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691942	0	40	-1.0	-44.20	323.15	0.87	-43.33
O=C(C=CCN1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691942	1	40	-1.0	-44.18	323.22	0.89	-43.29
O=C(C1CCC2=NN=CN2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691943	0	36	-1.0	-40.90	294.51	4.76	-36.14
O=C(C1CCC2=NN=CN2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691943	1	36	-1.0	-40.88	294.58	4.78	-36.10
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004691944	0	41	-1.0	-45.59	307.41	0.90	-44.69
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004691944	1	41	-1.0	-45.67	307.49	0.93	-44.74
O=C(C1CCCCCC(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691945	0	41	-1.0	-45.51	310.45	4.23	-41.28
O=C(C1CCCCCC(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691945	1	41	-1.0	-45.50	310.52	4.24	-41.26
CC(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004691946	0	38	-1.0	-42.43	310.11	4.62	-37.81
CC(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004691946	1	38	-1.0	-42.44	310.03	4.62	-37.82
C=CC(=O)N(CC)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691947	0	37	-1.0	-50.39	311.73	3.29	-47.10
C=CC(=O)N(CC)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691947	1	37	-1.0	-50.41	311.80	3.31	-47.10
O=C(CC1=CN=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004691948	0	32	-1.0	-44.78	290.15	3.41	-41.37
O=C(CC1=CN=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004691948	1	32	-1.0	-44.77	290.07	3.40	-41.37
O=C(C1=CC=CC=C1OC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691949	0	38	-1.0	-48.68	313.52	5.51	-43.17
O=C(C1=CC=CC=C1OC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691949	1	38	-1.0	-48.70	313.59	5.52	-43.18
CCOC(=O)C(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691950	0	41	-1.0	-40.20	329.45	4.59	-35.61
CCOC(=O)C(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691950	1	41	-1.0	-40.20	329.52	4.61	-35.59
NC(=O)C1CCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691951	0	34	-1.0	-51.75	279.22	-0.52	-52.27
NC(=O)C1CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691951	1	34	-1.0	-51.83	279.29	-0.50	-52.33
O=C(C1=CC=CC2=C1NC(=O)N2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691952	0	34	-1.0	-48.83	290.03	0.55	-48.28
O=C(C1=CC=CC2=C1NC(=O)N2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691952	1	34	-1.0	-48.88	290.11	0.56	-48.32
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(CO)=NO1	REAL250004691953	0	33	-1.0	-43.82	290.83	-0.45	-44.27
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(CO)=NO1	REAL250004691953	1	33	-1.0	-43.81	290.90	-0.45	-44.26
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=CS1	REAL250004691954	0	35	-1.0	-43.20	297.86	3.62	-39.58
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=CS1	REAL250004691954	1	35	-1.0	-43.21	297.79	3.61	-39.60
CC1=NSC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691955	0	32	-1.0	-40.14	286.14	2.86	-37.28
CC1=NSC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691955	1	32	-1.0	-40.16	286.22	2.86	-37.30
O=C(C1=CN(CCF)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691956	0	33	-1.0	-44.06	283.11	2.41	-41.65
O=C(C1=CN(CCF)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691956	1	33	-1.0	-44.08	283.03	2.39	-41.69
CCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1O	REAL250004691957	0	37	-1.0	-43.88	302.58	2.22	-41.66
CCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1O	REAL250004691957	1	37	-1.0	-43.86	302.66	2.22	-41.64
COC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004691958	0	34	-1.0	-41.63	294.79	2.52	-39.11
COC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004691958	1	34	-1.0	-41.59	294.86	2.53	-39.06
CN1C=NC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CN=C21	REAL250004691959	0	35	-1.0	-52.67	297.98	4.24	-48.43
CN1C=NC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CN=C21	REAL250004691959	1	35	-1.0	-52.68	297.91	4.24	-48.44
O=C(C1=C(C2CC2)N=NS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691960	0	32	-1.0	-39.48	282.07	2.56	-36.92
O=C(C1=C(C2CC2)N=NS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691960	1	32	-1.0	-39.51	282.15	2.57	-36.94
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C2CC2)=N1	REAL250004691961	0	37	-1.0	-47.41	304.68	3.58	-43.83
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C2CC2)=N1	REAL250004691961	1	37	-1.0	-47.45	304.76	3.59	-43.86
CCCC1=NC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691962	0	38	-1.0	-40.10	315.12	1.66	-38.44
CCCC1=NC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691962	1	38	-1.0	-40.15	315.19	1.67	-38.48
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCC(F)(CC1)CC2	REAL250004691964	0	40	-1.0	-41.58	296.72	4.61	-36.97
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC(F)(CC1)CC2	REAL250004691964	1	40	-1.0	-41.60	296.79	4.62	-36.98
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(F)CCOC1	REAL250004691965	0	31	-1.0	-38.94	255.09	0.88	-38.06
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(F)CCOC1	REAL250004691965	1	31	-1.0	-38.95	255.17	0.90	-38.05
CC(C)C(=O)N[C@@H](CO)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691966	0	40	-1.0	-43.60	328.86	-1.75	-45.35
CC(C)C(=O)N[C@@H](CO)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691966	1	40	-1.0	-43.64	328.93	-1.73	-45.37
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(CCF)CC1	REAL250004691967	0	33	-1.0	-43.13	276.41	3.66	-39.47
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(CCF)CC1	REAL250004691967	1	33	-1.0	-43.15	276.48	3.66	-39.49
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CN1C	REAL250004691968	0	37	-1.0	-46.55	296.42	4.47	-42.08
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CN1C	REAL250004691968	1	37	-1.0	-46.59	296.50	4.49	-42.10
N#CC1=CC=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691969	0	30	-1.0	-47.72	268.18	2.20	-45.52
N#CC1=CC=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691969	1	30	-1.0	-47.69	268.10	2.19	-45.50
O=C(CN1C=C(Cl)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691970	0	30	-1.0	-50.19	278.06	2.68	-47.51
O=C(CN1C=C(Cl)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691970	1	30	-1.0	-50.16	277.99	2.66	-47.50
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C(F)F)CCCC1	REAL250004691971	0	36	-1.0	-42.41	282.04	3.90	-38.51
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C(F)F)CCCC1	REAL250004691971	1	36	-1.0	-42.44	282.12	3.91	-38.53
CC1=NN=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004691972	0	31	-1.0	-51.16	272.82	-2.31	-53.47
CC1=NN=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004691972	1	31	-1.0	-51.17	272.89	-2.30	-53.47
CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004691973	0	39	-1.0	-42.05	298.42	4.86	-37.19
CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004691973	1	39	-1.0	-42.04	298.49	4.88	-37.16
O=C(COCC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691974	0	36	-1.0	-49.37	310.08	3.42	-45.95
O=C(COCC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691974	1	36	-1.0	-49.40	310.16	3.43	-45.97
N#CCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691975	0	36	-1.0	-50.38	306.07	4.63	-45.75
N#CCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691975	1	36	-1.0	-50.37	306.14	4.64	-45.73
C[C@H](CC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691976	0	39	-1.0	-41.99	316.89	5.87	-36.12
C[C@H](CC1=CC=CC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691976	1	39	-1.0	-42.00	316.97	5.89	-36.11
O=C(CC1(C(F)(F)F)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691977	0	33	-1.0	-44.95	286.03	4.08	-40.87
O=C(CC1(C(F)(F)F)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691977	1	33	-1.0	-44.96	286.11	4.10	-40.86
CCOC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004691978	0	37	-1.0	-41.85	302.69	3.00	-38.85
CCOC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004691978	1	37	-1.0	-41.87	302.76	3.01	-38.86
O=C(COCC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691979	0	36	-1.0	-49.74	310.11	3.41	-46.33
O=C(COCC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691979	1	36	-1.0	-49.72	310.04	3.39	-46.33
CN1C=C([C@@H]2C[C@H]2C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004691980	0	37	-1.0	-45.59	312.62	3.91	-41.68
CN1C=C([C@@H]2C[C@H]2C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004691980	1	37	-1.0	-45.61	312.55	3.89	-41.72
O=C([C@@H]1C[C@H]1C1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691981	0	36	-1.0	-43.78	302.93	4.30	-39.48
O=C([C@@H]1C[C@H]1C1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691981	1	36	-1.0	-43.81	302.85	4.29	-39.52
O=C(C1=NC2=NC=CC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691982	0	34	-1.0	-48.02	290.88	3.95	-44.07
O=C(C1=NC2=NC=CC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691982	1	34	-1.0	-48.03	290.81	3.94	-44.09
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)NC(=O)N1	REAL250004691983	0	31	-1.0	-42.43	260.24	-0.46	-42.89
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)NC(=O)N1	REAL250004691983	1	31	-1.0	-42.48	260.31	-0.46	-42.94
CC1=NN=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004691984	0	32	-1.0	-56.72	275.94	2.02	-54.70
CC1=NN=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004691984	1	32	-1.0	-56.78	276.02	2.03	-54.75
O=C(C1CCNC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691985	0	31	-1.0	-52.64	260.97	-0.75	-53.39
O=C(C1CCNC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691985	1	31	-1.0	-52.67	261.05	-0.74	-53.41
O=C(C1=CC(C(F)F)=NN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691986	0	30	-1.0	-41.80	267.18	1.37	-40.43
O=C(C1=CC(C(F)F)=NN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691986	1	30	-1.0	-41.79	267.25	1.39	-40.40
O=C(C=CC1=NC=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691988	0	31	-1.0	-45.13	272.29	2.19	-42.94
O=C(C=CC1=NC=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691988	1	31	-1.0	-45.16	272.37	2.19	-42.97
CC(CC1=CNC=N1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691989	0	36	-1.0	-41.74	298.81	3.47	-38.27
CC(CC1=CNC=N1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691989	1	36	-1.0	-41.75	298.88	3.48	-38.27
CC(CC1=CN=CN1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691989	1	36	-1.0	-40.02	298.60	3.48	-36.54
O=C(CC1CCC(=O)NC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691990	0	37	-1.0	-48.31	297.67	1.06	-47.25
O=C(CC1CCC(=O)NC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691990	1	37	-1.0	-48.33	297.74	1.07	-47.26
O=C(C1=CN=CN=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691991	0	35	-1.0	-40.38	292.83	3.99	-36.39
O=C(C1=CN=CN=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691991	1	35	-1.0	-40.39	292.90	3.99	-36.40
O=C(COCC1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691992	0	40	-1.0	-45.91	321.15	4.88	-41.03
O=C(COCC1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691992	1	40	-1.0	-45.92	321.22	4.88	-41.04
O=C(CC1CC2CCC1O2)N1CCC(C2=N[N-]N=N2)C1	REAL250004691993	0	38	-1.0	-45.13	294.58	2.85	-42.28
O=C(CC1CC2CCC1O2)N1CCC(C2=NN=N[N-]2)C1	REAL250004691993	1	38	-1.0	-45.14	294.66	2.86	-42.28
O=C(C1CCN2C=CN=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004691994	0	37	-1.0	-46.32	300.86	4.10	-42.22
O=C(C1CCN2C=CN=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004691994	1	37	-1.0	-46.33	300.93	4.12	-42.21
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CCC2)CCC1	REAL250004691995	0	40	-1.0	-44.14	295.81	5.40	-38.74
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CCC2)CCC1	REAL250004691995	1	40	-1.0	-44.14	295.89	5.41	-38.73
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C2CC2)=N1	REAL250004691996	0	39	-1.0	-44.16	319.63	4.81	-39.35
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C2CC2)=N1	REAL250004691996	1	39	-1.0	-44.17	319.70	4.81	-39.36
CC1(C)CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691997	0	40	-1.0	-42.12	311.92	5.05	-37.07
CC1(C)CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691997	1	40	-1.0	-42.17	311.99	5.07	-37.10
CC1CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004691998	0	37	-1.0	-42.26	297.37	4.74	-37.52
CC1CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004691998	1	37	-1.0	-42.25	297.44	4.74	-37.51
CC(C(=O)OC(C)(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004691999	0	41	-1.0	-47.10	328.91	4.31	-42.79
CC(C(=O)OC(C)(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004691999	1	41	-1.0	-47.13	328.98	4.33	-42.80
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692000	0	35	-1.0	-46.72	274.53	2.05	-44.67
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692000	1	35	-1.0	-46.74	274.60	2.07	-44.67
CC(CC1=CN(C)N=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692001	0	39	-1.0	-45.23	320.93	3.65	-41.58
CC(CC1=CN(C)N=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692001	1	39	-1.0	-45.21	320.86	3.63	-41.58
CC(C)CCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692002	0	41	-1.0	-42.91	324.28	5.40	-37.51
CC(C)CCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692002	1	41	-1.0	-42.88	324.35	5.41	-37.47
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCO1	REAL250004692003	0	37	-1.0	-40.70	279.50	2.78	-37.92
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCO1	REAL250004692003	1	37	-1.0	-40.66	279.57	2.79	-37.87
C[C@H]1CC[C@@](C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004692004	0	45	-1.0	-43.94	312.01	5.18	-38.76
C[C@H]1CC[C@@](C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004692004	1	45	-1.0	-43.97	312.08	5.19	-38.78
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004692005	0	40	-1.0	-46.31	304.22	2.78	-43.53
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004692005	1	40	-1.0	-46.29	304.29	2.80	-43.49
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692006	0	36	-1.0	-45.81	285.97	3.55	-42.26
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692006	1	36	-1.0	-45.81	286.05	3.55	-42.26
CN1C(=O)CCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692007	0	37	-1.0	-43.90	303.23	2.54	-41.36
CN1C(=O)CCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692007	1	37	-1.0	-43.92	303.30	2.56	-41.36
O=C(CC1CC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692008	0	31	-1.0	-47.55	265.91	-1.14	-48.69
O=C(CC1CC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692008	1	31	-1.0	-47.54	265.98	-1.14	-48.68
O=C(C1CCOC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692009	0	32	-1.0	-50.91	267.66	-0.68	-51.59
O=C(C1CCOC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692009	1	32	-1.0	-50.92	267.74	-0.65	-51.57
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCC(=O)N1	REAL250004692010	0	37	-1.0	-52.00	294.04	0.77	-51.23
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCC(=O)N1	REAL250004692010	1	37	-1.0	-51.98	294.12	0.78	-51.20
O=C(C1=CSC(CO)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692011	0	30	-1.0	-44.97	273.29	-1.21	-46.18
O=C(C1=CSC(CO)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692011	1	30	-1.0	-44.99	273.37	-1.20	-46.19
O=C(CCC1=CNN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692012	0	33	-1.0	-45.28	281.98	2.04	-43.24
O=C(CCC1=CNN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692012	1	33	-1.0	-45.27	282.06	2.06	-43.21
CCC1=NN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692013	0	31	-1.0	-40.57	279.67	1.72	-38.85
CCC1=NN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692013	1	31	-1.0	-40.54	279.74	1.72	-38.82
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NC=C1C#N	REAL250004692014	0	33	-1.0	-41.42	289.93	3.65	-37.77
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NC=C1C#N	REAL250004692014	1	33	-1.0	-41.39	290.00	3.67	-37.72
CCC(CC(F)F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692015	0	35	-1.0	-43.69	283.54	3.63	-40.06
CCC(CC(F)F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692015	1	35	-1.0	-43.69	283.61	3.64	-40.05
CCC(C)(C)OCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692016	0	39	-1.0	-45.67	306.41	3.91	-41.76
CCC(C)(C)OCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692016	1	39	-1.0	-45.64	306.49	3.92	-41.72
CC(C)(C)C1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692017	0	42	-1.0	-43.13	320.65	5.24	-37.89
CC(C)(C)C1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692017	1	42	-1.0	-43.14	320.72	5.26	-37.88
NS(=O)(=O)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692018	0	34	-1.0	-56.69	299.08	-2.44	-59.13
NS(=O)(=O)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692018	1	34	-1.0	-56.75	299.16	-2.44	-59.19
O=C(C1=CN=C2C=CC=NN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692019	0	32	-1.0	-53.28	274.48	2.31	-50.97
O=C(C1=CN=C2C=CC=NN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692019	1	32	-1.0	-53.26	274.40	2.31	-50.95
CC1(C)C(C#N)C1(C#N)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692020	0	35	-1.0	-45.04	297.13	3.62	-41.42
CC1(C)C(C#N)C1(C#N)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692020	1	35	-1.0	-45.09	297.20	3.63	-41.46
CN(C)C1=CC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692021	0	37	-1.0	-45.83	302.16	3.40	-42.43
CN(C)C1=CC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692021	1	37	-1.0	-45.84	302.09	3.39	-42.45
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(CO)CCOCC1	REAL250004692022	0	38	-1.0	-47.24	285.48	-1.49	-48.73
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(CO)CCOCC1	REAL250004692022	1	38	-1.0	-47.25	285.56	-1.49	-48.74
CC1=NON=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692023	0	31	-1.0	-50.31	272.02	1.25	-49.06
CC1=NON=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692023	1	31	-1.0	-50.32	272.10	1.26	-49.06
CC1=CN(C)N=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692024	0	33	-1.0	-46.07	277.21	2.68	-43.39
CC1=CN(C)N=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692024	1	33	-1.0	-46.10	277.14	2.68	-43.42
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CN(C)N=C1	REAL250004692025	0	39	-1.0	-45.03	321.15	3.88	-41.15
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CN(C)N=C1	REAL250004692025	1	39	-1.0	-45.02	321.07	3.87	-41.15
O=C([C@H]1C[C@@H]1C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692026	0	37	-1.0	-43.79	308.09	6.09	-37.70
O=C([C@H]1C[C@@H]1C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692026	1	37	-1.0	-43.77	308.16	6.09	-37.68
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(O)CCOC1	REAL250004692027	0	32	-1.0	-40.23	261.32	-2.04	-42.27
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(O)CCOC1	REAL250004692027	1	32	-1.0	-40.27	261.39	-2.03	-42.30
CC1=CC=CC2=C1OC(C(=O)N1CCC(C3=N[N-]N=N3)C1)C2	REAL250004692028	0	38	-1.0	-48.18	311.22	5.49	-42.69
CC1=CC=CC2=C1OC(C(=O)N1CCC(C3=NN=N[N-]3)C1)C2	REAL250004692028	1	38	-1.0	-48.20	311.29	5.49	-42.71
O=C(C1=CN=CC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692029	0	29	-1.0	-40.34	261.82	2.32	-38.02
O=C(C1=CN=CC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692029	1	29	-1.0	-40.32	261.75	2.30	-38.02
O=C(CS(=O)(=O)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692030	0	33	-1.0	-57.16	292.91	0.54	-56.62
O=C(CS(=O)(=O)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692030	1	33	-1.0	-57.14	292.98	0.55	-56.59
O=C(C(O)C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692031	0	34	-1.0	-35.56	270.33	1.82	-33.74
O=C(C(O)C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692031	1	34	-1.0	-35.60	270.40	1.84	-33.76
CC(C)CC1=CNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692032	0	40	-1.0	-44.35	319.92	4.60	-39.75
CC(C)CC1=CNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692032	1	40	-1.0	-44.37	319.99	4.61	-39.76
O=C([C@@H]1C[C@H]1C1=CC=CC(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692033	0	38	-1.0	-46.21	319.13	3.22	-42.99
O=C([C@@H]1C[C@H]1C1=CC=CC(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692033	1	38	-1.0	-46.23	319.20	3.23	-43.00
CCCC(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692034	0	44	-1.0	-42.78	333.39	6.19	-36.59
CCCC(CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692034	1	44	-1.0	-42.82	333.46	6.21	-36.61
CCC(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692035	0	41	-1.0	-42.76	313.66	4.77	-37.99
CCC(CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692035	1	41	-1.0	-42.78	313.74	4.79	-37.99
O=C(C1=CC2=CC=CNC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692036	0	33	-1.0	-58.90	282.81	3.72	-55.18
O=C(C1=CC2=CC=CNC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692036	1	33	-1.0	-58.89	282.88	3.73	-55.16
CC(=O)C1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692037	0	31	-1.0	-40.31	282.87	1.57	-38.74
CC(=O)C1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692037	1	31	-1.0	-40.33	282.95	1.58	-38.75
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC(=O)CC1	REAL250004692038	0	38	-1.0	-44.22	286.05	3.20	-41.02
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC(=O)CC1	REAL250004692038	1	38	-1.0	-44.23	286.12	3.21	-41.02
O=C(C1=NN2CCCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692039	0	37	-1.0	-45.35	300.50	3.61	-41.74
O=C(C1=NN2CCCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692039	1	37	-1.0	-45.37	300.57	3.63	-41.74
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)N=C1	REAL250004692040	0	33	-1.0	-41.21	283.00	2.34	-38.87
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)N=C1	REAL250004692040	1	33	-1.0	-41.22	282.93	2.33	-38.89
COCC(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692041	0	39	-1.0	-43.47	305.51	2.87	-40.60
COCC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692041	1	39	-1.0	-43.48	305.59	2.88	-40.60
CCCCCCOC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692042	0	45	-1.0	-45.44	356.49	5.76	-39.68
CCCCCCOC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692042	1	45	-1.0	-45.48	356.57	5.78	-39.70
O=C(C1CCC(F)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692043	0	36	-1.0	-35.66	287.40	4.24	-31.42
O=C(C1CCC(F)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692043	1	36	-1.0	-35.68	287.47	4.26	-31.42
CCC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692044	0	35	-1.0	-43.42	290.72	4.08	-39.34
CCC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692044	1	35	-1.0	-43.46	290.79	4.09	-39.37
O=C(CC1CC(F)(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692045	0	33	-1.0	-45.45	281.76	4.01	-41.44
O=C(CC1CC(F)(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692045	1	33	-1.0	-45.44	281.84	4.02	-41.42
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1C	REAL250004692046	0	35	-1.0	-43.69	288.35	3.88	-39.81
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1C	REAL250004692046	1	35	-1.0	-43.64	288.42	3.90	-39.74
O=C(C1=NC2=CC=NC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692047	0	34	-1.0	-43.44	290.83	3.10	-40.34
O=C(C1=NC2=CC=NC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692047	1	34	-1.0	-43.43	290.75	3.09	-40.34
C[C@]1(C(=O)N2CCC(C3=N[N-]N=N3)C2)C[C@@H]1C1=CC=CC=C1	REAL250004692048	0	40	-1.0	-41.80	319.45	6.20	-35.60
C[C@]1(C(=O)N2CCC(C3=NN=N[N-]3)C2)C[C@@H]1C1=CC=CC=C1	REAL250004692048	1	40	-1.0	-41.81	319.52	6.20	-35.61
CC1=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004692049	0	35	-1.0	-43.22	306.10	3.31	-39.91
CC1=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004692049	1	35	-1.0	-43.25	306.18	3.32	-39.93
O=C(C1CCC2=CC=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692050	0	38	-1.0	-38.79	308.20	5.58	-33.21
O=C(C1CCC2=CC=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692050	1	38	-1.0	-38.83	308.28	5.58	-33.25
CCCN1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1=O	REAL250004692051	0	40	-1.0	-45.04	323.21	3.26	-41.78
CCCN1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1=O	REAL250004692051	1	40	-1.0	-45.08	323.28	3.26	-41.82
CC(OC1=CC=CC=N1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692052	0	36	-1.0	-46.01	302.07	2.78	-43.23
CC(OC1=CC=CC=N1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692052	1	36	-1.0	-46.00	302.00	2.78	-43.22
C=CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004692053	0	40	-1.0	-43.37	303.87	4.84	-38.53
C=CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004692053	1	40	-1.0	-43.40	303.95	4.85	-38.55
COC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1C	REAL250004692054	0	34	-1.0	-45.99	287.23	0.68	-45.31
COC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004692054	1	34	-1.0	-45.97	287.16	0.66	-45.31
COC(=O)[C@@H]1CC[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692055	0	39	-1.0	-50.28	313.95	4.13	-46.15
COC(=O)[C@@H]1CC[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692055	1	39	-1.0	-50.28	314.03	4.15	-46.13
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCC(C2=N[N-]N=N2)C1	REAL250004692056	0	29	-1.0	-42.64	259.55	2.87	-39.77
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCC(C2=NN=N[N-]2)C1	REAL250004692056	1	29	-1.0	-42.65	259.62	2.88	-39.77
CC1=CC(Cl)=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692057	0	32	-1.0	-39.80	284.01	2.95	-36.85
CC1=CC(Cl)=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692057	1	32	-1.0	-39.80	284.08	2.96	-36.84
O=C(CC1=CC=CC(C2CC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692058	0	40	-1.0	-44.65	329.95	6.86	-37.79
O=C(CC1=CC=CC(C2CC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692058	1	40	-1.0	-44.69	330.02	6.87	-37.82
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692059	0	31	-1.0	-43.12	266.43	1.96	-41.16
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692059	1	31	-1.0	-43.12	266.51	1.97	-41.15
CC(C)CC(C(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692060	0	39	-1.0	-51.95	315.24	0.25	-51.70
CC(C)CC(C(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692060	1	39	-1.0	-51.95	315.32	0.26	-51.69
CCCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CN1	REAL250004692061	0	37	-1.0	-46.15	298.08	3.66	-42.49
CCCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CN1	REAL250004692061	1	37	-1.0	-46.16	298.15	3.66	-42.50
COC(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692062	0	39	-1.0	-36.55	308.45	3.76	-32.79
COC(CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692062	1	39	-1.0	-36.57	308.53	3.77	-32.80
COCCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692063	0	36	-1.0	-42.64	309.31	0.45	-42.19
COCCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692063	1	36	-1.0	-42.67	309.24	0.43	-42.24
O=C(C1SCCCS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692064	0	32	-1.0	-44.48	278.26	3.74	-40.74
O=C(C1SCCCS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692064	1	32	-1.0	-44.52	278.33	3.75	-40.77
O=C(C1CCC2CC2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692065	0	37	-1.0	-41.69	289.06	4.80	-36.89
O=C(C1CCC2CC2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692065	1	37	-1.0	-41.64	289.13	4.80	-36.84
CC1=C(F)C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692066	0	33	-1.0	-42.21	277.39	4.36	-37.85
CC1=C(F)C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692066	1	33	-1.0	-42.21	277.47	4.36	-37.85
CN1C=NC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692067	0	34	-1.0	-46.54	290.35	4.37	-42.17
CN1C=NC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692067	1	34	-1.0	-46.57	290.42	4.38	-42.19
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1(F)F	REAL250004692068	0	30	-1.0	-41.47	259.26	2.92	-38.55
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1(F)F	REAL250004692068	1	30	-1.0	-41.47	259.34	2.93	-38.54
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(OC2=CC=CC=C2)CC1	REAL250004692069	0	38	-1.0	-42.72	316.41	4.78	-37.94
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(OC2=CC=CC=C2)CC1	REAL250004692069	1	38	-1.0	-42.69	316.48	4.80	-37.89
C[C@@](O)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004692070	0	37	-1.0	-41.72	297.60	2.33	-39.39
C[C@@](O)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004692070	1	37	-1.0	-41.73	297.68	2.33	-39.40
CC1=C(Cl)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004692071	0	33	-1.0	-46.53	292.76	2.97	-43.56
CC1=C(Cl)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004692071	1	33	-1.0	-46.53	292.83	2.98	-43.55
CN1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1=O	REAL250004692072	0	37	-1.0	-38.62	297.73	2.15	-36.47
CN1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1=O	REAL250004692072	1	37	-1.0	-38.64	297.81	2.16	-36.48
CCN1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1=O	REAL250004692073	0	40	-1.0	-44.42	319.95	3.15	-41.27
CCN1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1=O	REAL250004692073	1	40	-1.0	-44.41	320.02	3.16	-41.25
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=CC=N1	REAL250004692074	0	36	-1.0	-43.21	297.74	3.22	-39.99
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=CC=N1	REAL250004692074	1	36	-1.0	-43.16	297.67	3.22	-39.94
C=CC(=O)N(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692075	0	34	-1.0	-50.31	289.64	2.31	-48.00
C=CC(=O)N(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692075	1	34	-1.0	-50.28	289.72	2.33	-47.95
O=C(CC1CS(=O)(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692076	0	33	-1.0	-52.42	287.25	-0.29	-52.71
O=C(CC1CS(=O)(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692076	1	33	-1.0	-52.44	287.32	-0.29	-52.73
COC1=NSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692077	0	30	-1.0	-39.34	271.11	-0.38	-39.72
COC1=NSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692077	1	30	-1.0	-39.35	271.04	-0.38	-39.73
CC1=C2OC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C2=CC=C1	REAL250004692078	0	36	-1.0	-47.35	300.23	4.72	-42.63
CC1=C2OC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C2=CC=C1	REAL250004692078	1	36	-1.0	-47.42	300.30	4.73	-42.69
O=C(C(F)=C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692079	0	31	-1.0	-39.82	262.24	3.69	-36.13
O=C(C(F)=C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692079	1	31	-1.0	-39.91	262.31	3.70	-36.21
CNC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004692080	0	33	-1.0	-43.95	279.46	0.52	-43.43
CNC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004692080	1	33	-1.0	-43.94	279.39	0.51	-43.43
CC1CCCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692081	0	39	-1.0	-42.28	287.98	4.48	-37.80
CC1CCCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692081	1	39	-1.0	-42.36	288.05	4.49	-37.87
C=CCCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692082	0	36	-1.0	-42.82	309.94	2.70	-40.12
C=CCCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692082	1	36	-1.0	-42.81	309.87	2.69	-40.12
O=C(C1=NC2=CN=CC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692083	0	34	-1.0	-43.24	290.84	3.12	-40.12
O=C(C1=NC2=CN=CC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692083	1	34	-1.0	-43.24	290.77	3.11	-40.13
NC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004692084	0	31	-1.0	-55.04	271.19	3.18	-51.86
NC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004692084	1	31	-1.0	-55.01	271.12	3.16	-51.85
O=C(C1CCCC(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692085	0	36	-1.0	-41.04	286.71	4.23	-36.81
O=C(C1CCCC(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692085	1	36	-1.0	-41.11	286.79	4.24	-36.87
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1(F)Cl	REAL250004692086	0	30	-1.0	-45.27	269.80	3.40	-41.87
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1(F)Cl	REAL250004692086	1	30	-1.0	-45.30	269.87	3.42	-41.88
C=CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004692087	0	41	-1.0	-43.19	303.44	2.79	-40.40
C=CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004692087	1	41	-1.0	-43.24	303.51	2.79	-40.45
CN1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)NC1=O	REAL250004692088	0	33	-1.0	-51.00	277.75	-0.54	-51.54
CN1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)NC1=O	REAL250004692088	1	33	-1.0	-51.05	277.83	-0.52	-51.57
CCC(CC)(CO)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692089	0	39	-1.0	-41.99	289.72	0.19	-41.80
CCC(CC)(CO)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692089	1	39	-1.0	-42.06	289.79	0.20	-41.86
CC1=C(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692090	0	40	-1.0	-41.83	312.22	5.30	-36.53
CC1=C(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692090	1	40	-1.0	-41.83	312.29	5.32	-36.51
O=C(C1=CN2CCCC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692091	0	34	-1.0	-47.32	282.43	4.02	-43.30
O=C(C1=CN2CCCC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692091	1	34	-1.0	-47.25	282.51	4.02	-43.23
CON1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692092	0	39	-1.0	-43.46	305.17	1.33	-42.13
CON1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692092	1	39	-1.0	-43.50	305.25	1.34	-42.16
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=NC=C1	REAL250004692094	0	35	-1.0	-44.62	292.28	3.41	-41.21
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=NC=C1	REAL250004692094	1	35	-1.0	-44.68	292.35	3.41	-41.27
O=C(C1CC2(CCC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692095	0	37	-1.0	-42.45	296.20	4.91	-37.54
O=C(C1CC2(CCC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692095	1	37	-1.0	-42.49	296.27	4.91	-37.58
COC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692096	0	33	-1.0	-44.94	279.47	2.07	-42.87
COC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692096	1	33	-1.0	-44.90	279.39	2.06	-42.84
CCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692097	0	33	-1.0	-45.89	280.04	2.86	-43.03
CCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692097	1	33	-1.0	-45.89	279.97	2.85	-43.04
O=C(C=CC1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692098	0	37	-1.0	-42.78	298.87	5.00	-37.78
O=C(C=CC1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692098	1	37	-1.0	-42.79	298.95	5.01	-37.78
O=C(C1=CN2CCCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692099	0	38	-1.0	-45.85	301.56	4.93	-40.92
O=C(C1=CN2CCCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692099	1	38	-1.0	-45.87	301.63	4.95	-40.92
CCNC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004692101	0	34	-1.0	-42.17	299.11	2.35	-39.82
CCNC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004692101	1	34	-1.0	-42.16	299.04	2.34	-39.82
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(NC2=CC=CC=C2)CC1	REAL250004692102	0	39	-1.0	-44.11	314.59	4.18	-39.93
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(NC2=CC=CC=C2)CC1	REAL250004692102	1	39	-1.0	-44.08	314.67	4.18	-39.90
COCC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692103	0	37	-1.0	-42.16	304.53	2.87	-39.29
COCC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692103	1	37	-1.0	-42.13	304.60	2.87	-39.26
O=C(C1CCC2=NC=NC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692104	0	38	-1.0	-43.82	309.29	4.27	-39.55
O=C(C1CCC2=NC=NC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692104	1	38	-1.0	-43.84	309.36	4.29	-39.55
CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1(F)Cl	REAL250004692105	0	33	-1.0	-46.26	291.80	4.37	-41.89
CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1(F)Cl	REAL250004692105	1	33	-1.0	-46.28	291.87	4.38	-41.90
O=C(CC1=C2C=CC=CN2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692106	0	36	-1.0	-50.53	308.54	4.58	-45.95
O=C(CC1=C2C=CC=CN2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692106	1	36	-1.0	-50.51	308.47	4.57	-45.94
CC(C)CN1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692107	0	39	-1.0	-41.59	312.02	3.84	-37.75
CC(C)CN1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692107	1	39	-1.0	-41.57	311.95	3.82	-37.75
O=C(C1CCCCC1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692108	0	43	-1.0	-42.22	320.84	6.06	-36.16
O=C(C1CCCCC1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692108	1	43	-1.0	-42.16	320.91	6.07	-36.09
O=C(C1=NN2CCOCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692109	0	35	-1.0	-45.36	291.40	1.21	-44.15
O=C(C1=NN2CCOCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692109	1	35	-1.0	-45.35	291.47	1.23	-44.12
CC(C)=CCCC(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692110	0	45	-1.0	-42.57	350.85	6.56	-36.01
CC(C)=CCCC(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692110	1	45	-1.0	-42.53	350.92	6.57	-35.96
CN1C=CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692111	0	33	-1.0	-51.48	282.78	2.52	-48.96
CN1C=CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692111	1	33	-1.0	-51.45	282.85	2.53	-48.92
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(CF)CCC1	REAL250004692112	0	33	-1.0	-40.60	262.75	3.25	-37.35
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(CF)CCC1	REAL250004692112	1	33	-1.0	-40.66	262.82	3.26	-37.40
O=C(C1=CC=CC2=CC=NC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692113	0	35	-1.0	-47.50	292.63	4.17	-43.33
O=C(C1=CC=CC2=CC=NC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692113	1	35	-1.0	-47.51	292.56	4.16	-43.35
C=CCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692114	0	33	-1.0	-43.22	288.41	1.93	-41.29
C=CCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692114	1	33	-1.0	-43.25	288.34	1.93	-41.32
O=C(C1=CN(C2CCC2)N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692115	0	36	-1.0	-42.31	299.59	2.52	-39.79
O=C(C1=CN(C2CCC2)N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692115	1	36	-1.0	-42.32	299.52	2.51	-39.81
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692116	0	42	-1.0	-42.75	329.97	5.67	-37.08
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692116	1	42	-1.0	-42.74	330.04	5.68	-37.06
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC2=CC=CC=C21	REAL250004692117	0	40	-1.0	-44.95	311.69	5.80	-39.15
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC2=CC=CC=C21	REAL250004692117	1	40	-1.0	-44.93	311.77	5.82	-39.11
COC(=O)C12CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(C1)C2	REAL250004692118	0	37	-1.0	-44.74	309.86	4.11	-40.63
COC(=O)C12CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(C1)C2	REAL250004692118	1	37	-1.0	-44.77	309.94	4.11	-40.66
O=C(C1CS(=O)(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692119	0	30	-1.0	-48.55	265.83	-1.07	-49.62
O=C(C1CS(=O)(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692119	1	30	-1.0	-48.55	265.90	-1.05	-49.60
O=C(C1CCCNC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692120	0	34	-1.0	-53.20	277.97	0.93	-52.27
O=C(C1CCCNC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692120	1	34	-1.0	-53.22	278.04	0.94	-52.28
CN1C(=O)NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692121	0	31	-1.0	-47.68	259.91	0.33	-47.35
CN1C(=O)NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692121	1	31	-1.0	-47.67	259.99	0.33	-47.34
O=C(CC1CSC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692122	0	31	-1.0	-45.71	268.42	3.46	-42.25
O=C(CC1CSC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692122	1	31	-1.0	-45.68	268.49	3.48	-42.20
COC1=NN(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692123	0	34	-1.0	-52.25	287.02	-0.29	-52.54
COC1=NN(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692123	1	34	-1.0	-52.28	286.95	-0.30	-52.58
CC(C)(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)NC=N1	REAL250004692124	0	39	-1.0	-42.96	301.39	4.16	-38.80
CC(C)(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)NC=N1	REAL250004692124	1	39	-1.0	-42.96	301.46	4.16	-38.80
CSC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004692125	0	31	-1.0	-45.20	277.93	2.92	-42.28
CSC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004692125	1	31	-1.0	-45.22	278.00	2.93	-42.29
CC1=NN(C(C)C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692126	0	39	-1.0	-45.46	313.26	3.38	-42.08
CC1=NN(C(C)C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692126	1	39	-1.0	-45.42	313.33	3.39	-42.03
O=C(C1=CC=C(C(F)F)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692127	0	32	-1.0	-42.03	279.40	2.69	-39.34
O=C(C1=CC=C(C(F)F)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692127	1	32	-1.0	-42.05	279.47	2.69	-39.36
C#CCN1CCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692129	0	37	-1.0	-46.77	303.23	2.49	-44.28
C#CCN1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692129	1	37	-1.0	-46.80	303.30	2.49	-44.31
CC(C)(C)C1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692130	0	42	-1.0	-44.43	326.20	5.88	-38.55
CC(C)(C)C1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692130	1	42	-1.0	-44.44	326.28	5.89	-38.55
O=C(C1=CC=CC(C2CC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692131	0	37	-1.0	-43.17	299.24	5.66	-37.51
O=C(C1=CC=CC(C2CC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692131	1	37	-1.0	-43.16	299.32	5.68	-37.48
CC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C(=O)N1C	REAL250004692132	0	36	-1.0	-54.77	309.95	3.02	-51.75
CC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C(=O)N1C	REAL250004692132	1	36	-1.0	-54.72	310.03	3.03	-51.69
O=C(CC1OCC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692133	0	38	-1.0	-46.48	315.10	4.91	-41.57
O=C(CC1OCC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692133	1	38	-1.0	-46.48	315.17	4.91	-41.57
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692134	0	31	-1.0	-40.46	270.27	2.42	-38.04
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692134	1	31	-1.0	-40.48	270.34	2.43	-38.05
O=C(CCC1CCCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692135	0	45	-1.0	-42.58	333.98	6.15	-36.43
O=C(CCC1CCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692135	1	45	-1.0	-42.57	334.06	6.16	-36.41
O=C(C1CCCS1(=O)=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692136	0	33	-1.0	-53.43	279.74	0.93	-52.50
O=C(C1CCCS1(=O)=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692136	1	33	-1.0	-53.41	279.81	0.95	-52.46
O=C(CC1=CC=CN=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004692138	0	32	-1.0	-48.31	289.77	3.33	-44.98
O=C(CC1=CC=CN=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004692138	1	32	-1.0	-48.30	289.70	3.32	-44.98
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)NC=N1	REAL250004692140	0	33	-1.0	-44.46	272.04	3.05	-41.41
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)NC=N1	REAL250004692140	1	33	-1.0	-44.44	272.12	3.07	-41.37
CC1=CN=C2C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CN12	REAL250004692141	0	36	-1.0	-46.15	308.65	5.04	-41.11
CC1=CN=C2C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CN12	REAL250004692141	1	36	-1.0	-46.13	308.72	5.05	-41.08
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(N2CCOCC2)CC1	REAL250004692142	0	40	-1.0	-45.39	309.86	0.21	-45.18
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(N2CCOCC2)CC1	REAL250004692142	1	40	-1.0	-45.42	309.93	0.23	-45.19
CN1C(Cl)=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692143	0	30	-1.0	-40.54	266.47	2.55	-37.99
CN1C(Cl)=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692143	1	30	-1.0	-40.51	266.40	2.52	-37.99
CN1C(=O)CSC1=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692144	0	33	-1.0	-45.05	288.45	2.50	-42.55
CN1C(=O)CSC1=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692144	1	33	-1.0	-45.00	288.53	2.51	-42.49
CC1=CC=CC2=NC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)N21	REAL250004692145	0	36	-1.0	-45.84	288.29	4.56	-41.28
CC1=CC=CC2=NC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)N21	REAL250004692145	1	36	-1.0	-45.82	288.21	4.55	-41.27
CC(=CC1=CC=NC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692146	0	36	-1.0	-43.64	302.50	3.91	-39.73
CC(=CC1=CC=NC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692146	1	36	-1.0	-43.63	302.57	3.93	-39.70
CC(=CC1=CC=CC=N1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692147	0	36	-1.0	-43.59	304.52	4.94	-38.65
CC(=CC1=CC=CC=N1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692147	1	36	-1.0	-43.59	304.59	4.95	-38.64
CC(=CC1=CC=CN=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692148	0	36	-1.0	-43.09	303.53	3.95	-39.14
CC(=CC1=CC=CN=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692148	1	36	-1.0	-43.07	303.60	3.97	-39.10
CC(=CC1=CC=CO1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692149	0	34	-1.0	-43.18	290.38	4.08	-39.10
CC(=CC1=CC=CO1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692149	1	34	-1.0	-43.17	290.45	4.09	-39.08
O=C(C1=COC(CO)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692150	0	31	-1.0	-47.70	266.79	-0.80	-48.50
O=C(C1=COC(CO)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692150	1	31	-1.0	-47.72	266.87	-0.79	-48.51
COC1=CC=CC(O)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692151	0	35	-1.0	-49.40	299.76	0.46	-48.94
COC1=CC=CC(O)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692151	1	35	-1.0	-49.42	299.83	0.48	-48.94
C[C@H]1CC[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692152	0	39	-1.0	-42.43	302.66	4.80	-37.63
C[C@H]1CC[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692152	1	39	-1.0	-42.47	302.73	4.81	-37.66
O=C(C1=CC2=CN=CC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692153	0	35	-1.0	-43.72	295.13	4.19	-39.53
O=C(C1=CC2=CN=CC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692153	1	35	-1.0	-43.69	295.05	4.18	-39.51
O=C(C1=C2NC=NC2=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692155	0	32	-1.0	-43.36	275.24	1.59	-41.77
O=C(C1=CNC=C2N=CN=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692155	1	32	-1.0	-66.64	281.16	1.97	-64.67
O=C(C1=CNC=C2N=CN=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692155	1	32	-1.0	-66.65	281.23	1.97	-64.68
O=C(C1=C2NC=NC2=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692155	1	32	-1.0	-43.40	275.32	1.60	-41.80
O=C(CNC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692156	0	34	-1.0	-46.28	288.41	2.12	-44.16
O=C(CNC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692156	1	34	-1.0	-46.26	288.49	2.14	-44.12
O=C(C1CCS(=O)(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692157	0	32	-1.0	-54.70	276.19	-2.77	-57.47
O=C(C1CCS(=O)(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692157	1	32	-1.0	-54.72	276.27	-2.76	-57.48
O=C(C=CC1CCCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692158	0	43	-1.0	-42.30	328.69	6.04	-36.26
O=C(C=CC1CCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692158	1	43	-1.0	-42.35	328.76	6.05	-36.30
O=C(C1CCC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692159	0	40	-1.0	-42.45	320.33	6.31	-36.14
O=C(C1CCC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692159	1	40	-1.0	-42.48	320.40	6.32	-36.16
O=C([C@@H]1C[C@H]1C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692160	0	37	-1.0	-42.94	300.32	5.26	-37.68
O=C([C@@H]1C[C@H]1C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692160	1	37	-1.0	-42.96	300.40	5.27	-37.69
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692161	0	38	-1.0	-43.79	289.52	4.87	-38.92
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692161	1	38	-1.0	-43.82	289.60	4.88	-38.94
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=CN=C1	REAL250004692162	0	36	-1.0	-42.94	298.28	4.71	-38.23
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=CN=C1	REAL250004692162	1	36	-1.0	-42.93	298.35	4.71	-38.22
CCN1C=CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692163	0	36	-1.0	-51.35	304.31	3.38	-47.97
CCN1C=CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692163	1	36	-1.0	-51.34	304.38	3.40	-47.94
CSC1=CC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692164	0	33	-1.0	-46.43	284.57	3.73	-42.70
CSC1=CC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692164	1	33	-1.0	-46.43	284.50	3.73	-42.70
CSC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692165	0	33	-1.0	-41.76	287.68	3.70	-38.06
CSC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692165	1	33	-1.0	-41.75	287.61	3.69	-38.06
CCC1=NOC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692166	0	32	-1.0	-43.22	269.05	2.53	-40.69
CCC1=NOC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692166	1	32	-1.0	-43.22	269.12	2.55	-40.67
CC(=O)NCC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692167	0	39	-1.0	-52.09	304.16	1.07	-51.02
CC(=O)NCC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692167	1	39	-1.0	-52.10	304.23	1.09	-51.01
O=C(C1CC1C1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692168	0	40	-1.0	-43.04	317.15	5.79	-37.25
O=C(C1CC1C1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692168	1	40	-1.0	-43.03	317.22	5.80	-37.23
COC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004692169	0	33	-1.0	-41.45	288.73	2.67	-38.78
COC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004692169	1	33	-1.0	-41.46	288.80	2.68	-38.78
CSCC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692170	0	37	-1.0	-41.51	314.12	4.97	-36.54
CSCC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692170	1	37	-1.0	-41.51	314.19	4.97	-36.54
CCCC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692171	0	38	-1.0	-42.98	283.98	3.67	-39.31
CCCC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692171	1	38	-1.0	-42.99	284.06	3.68	-39.31
NC(=O)C1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004692172	0	33	-1.0	-62.01	293.64	-0.42	-62.43
NC(=O)C1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004692172	1	33	-1.0	-61.99	293.57	-0.44	-62.43
CC(C)(C)N1N=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692173	0	37	-1.0	-42.55	310.31	1.93	-40.62
CC(C)(C)N1N=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692173	1	37	-1.0	-42.55	310.24	1.91	-40.64
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1C#N	REAL250004692174	0	35	-1.0	-44.94	299.66	3.28	-41.66
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1C#N	REAL250004692174	1	35	-1.0	-44.96	299.74	3.28	-41.68
CC1=CC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)N=CN2C=C1	REAL250004692175	0	36	-1.0	-51.41	302.60	6.37	-45.04
CC1=CC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)N=CN2C=C1	REAL250004692175	1	36	-1.0	-51.38	302.53	6.35	-45.03
N#CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004692176	0	40	-1.0	-52.65	313.42	4.74	-47.91
N#CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004692176	1	40	-1.0	-52.61	313.49	4.75	-47.86
CC(C)(CC(F)(F)F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692177	0	35	-1.0	-46.80	278.70	3.20	-43.60
CC(C)(CC(F)(F)F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692177	1	35	-1.0	-46.79	278.77	3.21	-43.58
CN1N=CC(C2CC2)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692178	0	37	-1.0	-41.56	313.01	3.81	-37.75
CN1N=CC(C2CC2)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692178	1	37	-1.0	-41.55	312.94	3.81	-37.74
CC1(C)OCC2CC21C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692179	0	38	-1.0	-41.71	293.83	2.77	-38.94
CC1(C)OCC2CC21C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692179	1	38	-1.0	-41.69	293.91	2.78	-38.91
CC(=CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)(C)C	REAL250004692180	0	39	-1.0	-41.86	303.96	4.71	-37.15
CC(=CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)(C)C	REAL250004692180	1	39	-1.0	-41.86	304.03	4.73	-37.13
COC1=NOC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692181	0	36	-1.0	-44.08	310.06	1.15	-42.93
COC1=NOC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692181	1	36	-1.0	-44.10	310.14	1.16	-42.94
O=C(C1=C2C=CNC2=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692182	0	32	-1.0	-45.19	274.13	3.58	-41.61
O=C(C1=C2C=CNC2=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692182	1	32	-1.0	-45.20	274.20	3.59	-41.61
CN1C=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692183	0	33	-1.0	-48.41	290.61	1.80	-46.61
CN1C=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692183	1	33	-1.0	-48.43	290.68	1.81	-46.62
C=C(C)CC(NC(C)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692184	0	40	-1.0	-51.19	323.27	3.23	-47.96
C=C(C)CC(NC(C)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692184	1	40	-1.0	-51.20	323.34	3.24	-47.96
CNC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004692185	0	31	-1.0	-42.86	277.62	1.53	-41.33
CNC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004692185	1	31	-1.0	-42.85	277.54	1.52	-41.33
O=C(CN1C=C(C2CC2)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692186	0	37	-1.0	-50.62	312.33	4.30	-46.32
O=C(CN1C=C(C2CC2)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692186	1	37	-1.0	-50.59	312.25	4.29	-46.30
O=C(C1=CC=CC2=C1COCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692187	0	38	-1.0	-45.33	304.84	3.76	-41.57
O=C(C1=CC=CC2=C1COCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692187	1	38	-1.0	-45.37	304.91	3.76	-41.61
O=C(C1CC2(CC2(F)F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692188	0	34	-1.0	-42.54	292.88	4.59	-37.95
O=C(C1CC2(CC2(F)F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692188	1	34	-1.0	-42.55	292.95	4.59	-37.96
CC1=CC(F)=CC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692189	0	36	-1.0	-40.78	305.23	5.05	-35.73
CC1=CC(F)=CC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692189	1	36	-1.0	-40.80	305.31	5.06	-35.74
CSC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692190	0	33	-1.0	-45.38	265.11	2.74	-42.64
CSC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692190	1	33	-1.0	-45.35	265.19	2.75	-42.60
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(N2C=NN=N2)CC1	REAL250004692191	0	32	-1.0	-40.03	279.45	2.04	-37.99
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(N2C=NN=N2)CC1	REAL250004692191	1	32	-1.0	-39.99	279.38	2.03	-37.96
O=C(C(CO)C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692192	0	37	-1.0	-45.42	308.25	1.84	-43.58
O=C(C(CO)C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692192	1	37	-1.0	-45.39	308.32	1.85	-43.54
CC(C)(O)C(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692194	0	34	-1.0	-44.28	269.69	-2.03	-46.31
CC(C)(O)C(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692194	1	34	-1.0	-44.29	269.76	-2.03	-46.32
CCC(O)C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692195	0	36	-1.0	-46.71	289.79	0.43	-46.28
CCC(O)C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692195	1	36	-1.0	-46.70	289.86	0.44	-46.26
CCC1=CNC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692196	0	36	-1.0	-52.47	302.67	2.83	-49.64
CCC1=CNC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692196	1	36	-1.0	-52.44	302.74	2.84	-49.60
O=C(C1=NN2C=CC=NC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692197	0	31	-1.0	-52.33	273.94	4.57	-47.76
O=C(C1=NN2C=CC=NC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692197	1	31	-1.0	-52.34	273.87	4.55	-47.79
CC(=CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CO1	REAL250004692198	0	34	-1.0	-42.04	289.30	4.12	-37.92
CC(=CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CO1	REAL250004692198	1	34	-1.0	-42.07	289.38	4.13	-37.94
CC1=NNC2=CC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C12	REAL250004692199	0	36	-1.0	-44.63	298.54	2.85	-41.78
CC1=NNC2=CC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C12	REAL250004692199	1	36	-1.0	-44.63	298.62	2.85	-41.78
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCNC1=O	REAL250004692200	0	34	-1.0	-51.11	270.39	-0.66	-51.77
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCNC1=O	REAL250004692200	1	34	-1.0	-51.10	270.46	-0.64	-51.74
CC1=CC=NC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692201	0	35	-1.0	-46.14	292.76	3.46	-42.68
CC1=CC=NC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692201	1	35	-1.0	-46.11	292.84	3.48	-42.63
O=C(C1=CC=NN1C(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692202	0	30	-1.0	-46.45	261.93	1.64	-44.81
O=C(C1=CC=NN1C(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692202	1	30	-1.0	-46.46	261.85	1.63	-44.83
CC(C)C1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692203	0	39	-1.0	-43.83	311.00	5.55	-38.28
CC(C)C1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692203	1	39	-1.0	-43.82	311.08	5.56	-38.26
CC1=NN(C(C)CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692204	0	39	-1.0	-43.62	319.63	3.79	-39.83
CC1=NN(C(C)CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692204	1	39	-1.0	-43.61	319.71	3.80	-39.81
O=C(C1CCCC2CC21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692205	0	37	-1.0	-42.33	287.97	4.76	-37.57
O=C(C1CCCC2CC21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692205	1	37	-1.0	-42.34	288.05	4.78	-37.56
O=C(CCCC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692206	0	38	-1.0	-47.33	318.53	4.58	-42.75
O=C(CCCC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692206	1	38	-1.0	-47.29	318.46	4.57	-42.72
O=C(C1=CC=C(CF)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692207	0	33	-1.0	-44.54	277.89	4.39	-40.15
O=C(C1=CC=C(CF)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692207	1	33	-1.0	-44.54	277.97	4.40	-40.14
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCOC1	REAL250004692208	0	38	-1.0	-37.84	302.69	1.81	-36.03
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCOC1	REAL250004692208	1	38	-1.0	-37.88	302.77	1.83	-36.05
O=C(C1=CC=C2COCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692209	0	38	-1.0	-45.12	303.75	3.68	-41.44
O=C(C1=CC=C2COCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692209	1	38	-1.0	-45.17	303.83	3.68	-41.49
O=C(CCC1CC1(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692210	0	33	-1.0	-45.47	285.86	4.26	-41.21
O=C(CCC1CC1(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692210	1	33	-1.0	-45.46	285.93	4.26	-41.20
COCCCOCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692211	0	40	-1.0	-42.67	331.41	1.70	-40.97
COCCCOCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692211	1	40	-1.0	-42.66	331.48	1.71	-40.95
COCC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692212	0	36	-1.0	-43.43	300.17	1.52	-41.91
COCC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692212	1	36	-1.0	-43.43	300.10	1.52	-41.91
CC1=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)OC=C1	REAL250004692213	0	33	-1.0	-46.51	282.05	3.54	-42.97
CC1=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004692213	1	33	-1.0	-46.47	282.13	3.55	-42.92
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=CC=N1	REAL250004692214	0	36	-1.0	-45.75	287.46	3.40	-42.35
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=CC=N1	REAL250004692214	1	36	-1.0	-45.71	287.39	3.39	-42.32
O=C(C1=CN=C2CCCN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692215	0	34	-1.0	-46.33	278.43	3.17	-43.16
O=C(C1=CN=C2CCCN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692215	1	34	-1.0	-46.37	278.50	3.18	-43.19
CCCCC(C)(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692216	0	38	-1.0	-39.59	299.34	4.28	-35.31
CCCCC(C)(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692216	1	38	-1.0	-39.58	299.42	4.28	-35.30
CC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(N)=N1	REAL250004692217	0	33	-1.0	-40.07	277.52	0.67	-39.40
CC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(N)=N1	REAL250004692217	1	33	-1.0	-40.10	277.60	0.68	-39.42
O=C(C1=C2CCCCN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692219	0	38	-1.0	-46.94	298.72	4.95	-41.99
O=C(C1=C2CCCCN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692219	1	38	-1.0	-46.92	298.79	4.96	-41.96
CCNC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692220	0	34	-1.0	-43.18	296.51	1.75	-41.43
CCNC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692220	1	34	-1.0	-43.20	296.44	1.73	-41.47
O=C(C1=CC=C(C2CC2)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692221	0	37	-1.0	-43.42	299.24	5.67	-37.75
O=C(C1=CC=C(C2CC2)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692221	1	37	-1.0	-43.38	299.32	5.68	-37.70
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004692222	0	40	-1.0	-36.65	311.83	4.38	-32.27
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004692222	1	40	-1.0	-36.68	311.90	4.39	-32.29
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692223	0	40	-1.0	-43.19	325.84	6.58	-36.61
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692223	1	40	-1.0	-43.20	325.92	6.60	-36.60
O=C(C1CC2=CC=CC=C2CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692224	0	38	-1.0	-45.46	308.01	5.08	-40.38
O=C(C1CC2=CC=CC=C2CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692224	1	38	-1.0	-45.44	308.09	5.09	-40.35
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCCC1	REAL250004692225	0	43	-1.0	-45.21	325.74	4.81	-40.40
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCCC1	REAL250004692225	1	43	-1.0	-45.31	325.82	4.83	-40.48
CC(CC1=CC=CO1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692226	0	36	-1.0	-37.22	298.54	4.04	-33.18
CC(CC1=CC=CO1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692226	1	36	-1.0	-37.25	298.62	4.05	-33.20
CC1CC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC=C2O1	REAL250004692227	0	38	-1.0	-43.75	306.91	4.18	-39.57
CC1CC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC=C2O1	REAL250004692227	1	38	-1.0	-43.78	306.99	4.18	-39.60
O=C(C1CC2(C1)CCCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692228	0	43	-1.0	-42.71	327.13	5.96	-36.75
O=C(C1CC2(C1)CCCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692228	1	43	-1.0	-42.68	327.20	5.97	-36.71
COCC1=CSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692229	0	34	-1.0	-43.67	297.66	2.45	-41.22
COCC1=CSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692229	1	34	-1.0	-43.68	297.74	2.47	-41.21
CC[C@@H]1CCO[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692230	0	37	-1.0	-46.65	287.23	3.61	-43.04
CC[C@@H]1CCO[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692230	1	37	-1.0	-46.67	287.31	3.62	-43.05
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCO1	REAL250004692231	0	40	-1.0	-42.02	310.73	3.40	-38.62
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCO1	REAL250004692231	1	40	-1.0	-42.04	310.80	3.42	-38.62
O=C(C1=NOC2=C1COCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692232	0	34	-1.0	-42.00	284.92	1.81	-40.19
O=C(C1=NOC2=C1COCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692232	1	34	-1.0	-42.02	285.00	1.81	-40.21
CC1=CN2C=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC2=N1	REAL250004692233	0	36	-1.0	-45.92	308.73	5.09	-40.83
CC1=CN2C=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC2=N1	REAL250004692233	1	36	-1.0	-45.96	308.81	5.09	-40.87
O=C(C1=CN(C2CC2)N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692234	0	33	-1.0	-42.99	283.85	2.05	-40.94
O=C(C1=CN(C2CC2)N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692234	1	33	-1.0	-43.00	283.78	2.04	-40.96
CNC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004692235	0	35	-1.0	-42.86	290.29	2.46	-40.40
CNC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004692235	1	35	-1.0	-42.85	290.37	2.47	-40.38
O=C(C1CCC2C(C1)C2(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692236	0	37	-1.0	-37.57	296.99	4.84	-32.73
O=C(C1CCC2C(C1)C2(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692236	1	37	-1.0	-37.58	297.06	4.85	-32.73
CC(F)(F)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692237	0	33	-1.0	-39.83	276.46	3.58	-36.25
CC(F)(F)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692237	1	33	-1.0	-39.85	276.53	3.58	-36.27
O=C(COCC(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692238	0	30	-1.0	-52.22	268.31	2.44	-49.78
O=C(COCC(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692238	1	30	-1.0	-52.20	268.38	2.45	-49.75
COC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004692239	0	30	-1.0	-41.89	264.94	-1.43	-43.32
COC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004692239	1	30	-1.0	-41.86	264.87	-1.45	-43.31
CC1=CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692240	0	40	-1.0	-43.40	299.24	4.64	-38.76
CC1=CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692240	1	40	-1.0	-43.41	299.31	4.64	-38.77
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692241	0	40	-1.0	-41.57	321.62	3.58	-37.99
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692241	1	40	-1.0	-41.62	321.69	3.60	-38.02
CC1(C)CCCC(O)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692242	0	43	-1.0	-40.04	316.27	2.57	-37.47
CC1(C)CCCC(O)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692242	1	43	-1.0	-40.03	316.34	2.58	-37.45
O=C(C1=NC=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692243	0	29	-1.0	-47.78	254.27	2.84	-44.94
O=C(C1=NC=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692243	1	29	-1.0	-47.75	254.20	2.84	-44.91
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004692244	0	43	-1.0	-46.28	315.97	3.26	-43.02
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004692244	1	43	-1.0	-46.29	316.04	3.26	-43.03
CC1=CC=CC=C1CC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692245	0	42	-1.0	-36.25	333.46	6.38	-29.87
CC1=CC=CC=C1CC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692245	1	42	-1.0	-36.27	333.53	6.39	-29.88
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)OC(C(F)F)=C1	REAL250004692246	0	33	-1.0	-41.28	289.87	3.84	-37.44
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)OC(C(F)F)=C1	REAL250004692246	1	33	-1.0	-41.29	289.94	3.85	-37.44
CC(C)C1=NC=CN1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692247	0	39	-1.0	-48.71	323.32	4.62	-44.09
CC(C)C1=NC=CN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692247	1	39	-1.0	-48.69	323.39	4.63	-44.06
O=C(C1CN(C2CCOC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692248	0	40	-1.0	-42.84	318.84	-0.13	-42.97
O=C(C1CN(C2CCOC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692248	1	40	-1.0	-42.87	318.91	-0.11	-42.98
COCC(OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692250	0	34	-1.0	-43.58	279.52	1.08	-42.50
COCC(OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692250	1	34	-1.0	-43.60	279.59	1.10	-42.50
O=C(C1=CN=C2COCCN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692251	0	35	-1.0	-43.64	284.27	1.33	-42.31
O=C(C1=CN=C2COCCN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692251	1	35	-1.0	-43.67	284.35	1.33	-42.34
N#CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004692252	0	38	-1.0	-51.37	305.03	2.43	-48.94
N#CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004692252	1	38	-1.0	-51.37	305.10	2.44	-48.93
CCC(C)(C)C(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692255	0	39	-1.0	-41.46	289.31	1.75	-39.71
CCC(C)(C)C(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692255	1	39	-1.0	-41.44	289.38	1.76	-39.68
O=C(C1=CN=C(C2CC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692256	0	33	-1.0	-44.47	280.98	1.04	-43.43
O=C(C1=CN=C(C2CC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692256	1	33	-1.0	-44.49	281.05	1.05	-43.44
CC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C(=O)O1	REAL250004692258	0	32	-1.0	-51.70	285.04	-0.43	-52.13
CC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C(=O)O1	REAL250004692258	1	32	-1.0	-51.70	285.11	-0.42	-52.12
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CO1	REAL250004692259	0	36	-1.0	-42.13	299.55	4.24	-37.89
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CO1	REAL250004692259	1	36	-1.0	-42.16	299.63	4.26	-37.90
O=C(C1C2CCCCCCC21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692260	0	43	-1.0	-42.28	325.05	6.13	-36.15
O=C(C1C2CCCCCCC21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692260	1	43	-1.0	-42.26	325.13	6.14	-36.12
O=C(C1=CC2=NN=NN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692261	0	31	-1.0	-44.85	277.38	2.07	-42.78
O=C(C1=CC2=NN=NN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692261	1	31	-1.0	-44.85	277.31	2.06	-42.79
O=C(C1CCC(C2CC2)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692262	0	43	-1.0	-35.54	331.70	6.22	-29.32
O=C(C1CCC(C2CC2)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692262	1	43	-1.0	-35.52	331.78	6.23	-29.29
CN1CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004692263	0	37	-1.0	-43.51	288.62	1.74	-41.77
CN1CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004692263	1	37	-1.0	-43.58	288.69	1.76	-41.82
CN1CC(O)CC1(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692264	1	39	-1.0	-45.01	291.88	-2.59	-47.60
CN1CC(O)CC1(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692264	1	39	-1.0	-44.99	291.95	-2.57	-47.56
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=NC=CS1	REAL250004692266	0	35	-1.0	-41.07	287.82	2.51	-38.56
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=NC=CS1	REAL250004692266	1	35	-1.0	-41.09	287.75	2.51	-38.58
CCCC(OCC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692267	0	39	-1.0	-44.46	313.05	4.18	-40.28
CCCC(OCC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692267	1	39	-1.0	-44.49	313.13	4.20	-40.29
COC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692268	0	34	-1.0	-41.96	280.76	2.04	-39.92
COC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692268	1	34	-1.0	-41.97	280.84	2.06	-39.91
O=C(C1C2CC3=CC=CC=C3C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692269	0	38	-1.0	-41.93	314.57	6.61	-35.32
O=C(C1C2CC3=CC=CC=C3C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692269	1	38	-1.0	-41.93	314.64	6.62	-35.31
CCOC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004692270	0	37	-1.0	-45.44	298.41	4.16	-41.28
CCOC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004692270	1	37	-1.0	-45.44	298.49	4.17	-41.27
CSC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692271	0	34	-1.0	-40.61	298.32	3.95	-36.66
CSC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692271	1	34	-1.0	-40.65	298.39	3.95	-36.70
O=C(C=CC1=CC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692272	0	31	-1.0	-43.00	280.04	4.33	-38.67
O=C(C=CC1=CC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692272	1	31	-1.0	-42.99	280.12	4.33	-38.66
CC(C)C1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692273	0	39	-1.0	-43.09	310.23	5.46	-37.63
CC(C)C1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692273	1	39	-1.0	-43.13	310.31	5.48	-37.65
O=C(C1=CN(C2CC2)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692274	0	34	-1.0	-44.45	284.61	2.92	-41.53
O=C(C1=CN(C2CC2)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692274	1	34	-1.0	-44.43	284.54	2.92	-41.51
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=NC=C1	REAL250004692275	0	38	-1.0	-43.25	310.87	4.26	-38.99
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=NC=C1	REAL250004692275	1	38	-1.0	-43.27	310.94	4.26	-39.01
O=C([C@@H]1COC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692276	0	29	-1.0	-50.92	252.32	-1.70	-52.62
O=C([C@@H]1COC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692276	1	29	-1.0	-50.88	252.40	-1.70	-52.58
O=C(CC1=CSC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692277	0	29	-1.0	-48.15	264.24	1.93	-46.22
O=C(CC1=CSC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692277	1	29	-1.0	-48.17	264.32	1.94	-46.23
CCOC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004692278	0	41	-1.0	-39.92	306.56	1.42	-38.50
CCOC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004692278	1	41	-1.0	-39.92	306.63	1.43	-38.49
O=C(CN1C=CC(C(F)F)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692279	0	33	-1.0	-51.80	296.02	3.00	-48.80
O=C(CN1C=CC(C(F)F)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692279	1	33	-1.0	-51.82	296.09	3.01	-48.81
CC1=CN2C=CN=C2C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692280	0	36	-1.0	-51.84	308.34	5.20	-46.64
CC1=CN2C=CN=C2C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692280	1	36	-1.0	-51.80	308.41	5.21	-46.59
O=C(C1CCCC2(CC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692281	0	40	-1.0	-42.16	313.52	5.48	-36.68
O=C(C1CCCC2(CC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692281	1	40	-1.0	-42.14	313.60	5.49	-36.65
CCCN1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692282	0	36	-1.0	-41.69	293.34	3.08	-38.61
CCCN1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692282	1	36	-1.0	-41.62	293.27	3.06	-38.56
CC1=CN=CN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692283	0	33	-1.0	-49.15	281.64	4.28	-44.87
CC1=CN=CN1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692283	1	33	-1.0	-49.18	281.57	4.27	-44.91
COC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004692284	0	37	-1.0	-43.90	300.42	3.70	-40.20
COC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004692284	1	37	-1.0	-43.91	300.49	3.72	-40.19
CCC1=CNC(=O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692285	0	36	-1.0	-55.80	307.35	2.27	-53.53
CCC1=CNC(=O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692285	1	36	-1.0	-55.83	307.43	2.27	-53.56
O=C(C(O)CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692286	0	37	-1.0	-43.00	307.18	3.25	-39.75
O=C(C(O)CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692286	1	37	-1.0	-42.95	307.26	3.26	-39.69
CN1N=CC(Cl)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692287	0	30	-1.0	-39.82	278.43	2.20	-37.62
CN1N=CC(Cl)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692287	1	30	-1.0	-39.80	278.35	2.18	-37.62
CC1=CC(F)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004692288	0	33	-1.0	-46.38	293.78	4.69	-41.69
CC1=CC(F)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004692288	1	33	-1.0	-46.38	293.86	4.70	-41.68
CC1=CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=C1	REAL250004692289	0	39	-1.0	-44.65	323.55	6.09	-38.56
CC1=CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004692289	1	39	-1.0	-44.65	323.63	6.10	-38.55
CCOC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004692290	0	37	-1.0	-40.19	295.51	2.91	-37.28
CCOC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004692290	1	37	-1.0	-40.20	295.58	2.91	-37.29
O=C(C1=C2CC(=O)NC2=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692291	0	34	-1.0	-43.73	290.80	1.41	-42.32
O=C(C1=C2CC(=O)NC2=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692291	1	34	-1.0	-43.73	290.87	1.42	-42.31
CCN1N=CC(Cl)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692292	0	33	-1.0	-40.90	300.23	3.07	-37.83
CCN1N=CC(Cl)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692292	1	33	-1.0	-40.87	300.16	3.06	-37.81
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004692293	0	37	-1.0	-36.62	294.97	3.87	-32.75
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004692293	1	37	-1.0	-36.66	295.04	3.88	-32.78
CCCCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004692294	0	44	-1.0	-42.69	330.09	5.43	-37.26
CCCCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004692294	1	44	-1.0	-42.73	330.17	5.44	-37.29
CCN1C=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692295	0	33	-1.0	-46.23	280.38	4.57	-41.66
CCN1C=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692295	1	33	-1.0	-46.20	280.30	4.57	-41.63
O=C(C1CCC2(CC2)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692296	0	40	-1.0	-42.31	313.49	5.48	-36.83
O=C(C1CCC2(CC2)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692296	1	40	-1.0	-42.36	313.57	5.49	-36.87
CN1C=C(Cl)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692297	0	30	-1.0	-46.42	273.91	2.53	-43.89
CN1C=C(Cl)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692297	1	30	-1.0	-46.38	273.83	2.52	-43.86
COC1=CC=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692298	0	38	-1.0	-44.73	319.30	4.53	-40.20
COC1=CC=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692298	1	38	-1.0	-44.72	319.37	4.55	-40.17
O=C(C1=C(Cl)SC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692299	0	27	-1.0	-44.55	254.71	3.17	-41.38
O=C(C1=C(Cl)SC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692299	1	27	-1.0	-44.56	254.79	3.17	-41.39
CC(=CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CS1	REAL250004692300	0	34	-1.0	-41.29	298.30	5.09	-36.20
CC(=CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CS1	REAL250004692300	1	34	-1.0	-41.30	298.38	5.11	-36.19
CC1=NC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692301	0	31	-1.0	-42.48	260.80	1.53	-40.95
CC1=NC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692301	1	31	-1.0	-42.43	260.87	1.53	-40.90
CN1C=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692302	0	35	-1.0	-47.47	298.92	2.05	-45.42
CN1C=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692302	1	35	-1.0	-47.50	298.99	2.06	-45.44
CCOCCOCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692303	0	43	-1.0	-47.95	353.23	2.81	-45.14
CCOCCOCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692303	1	43	-1.0	-47.95	353.30	2.83	-45.12
CSC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004692304	0	34	-1.0	-41.39	295.82	3.70	-37.69
CSC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004692304	1	34	-1.0	-41.40	295.89	3.71	-37.69
O=C(C1=CC(Cl)=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692305	0	26	-1.0	-36.97	249.10	1.78	-35.19
O=C(C1=CC(Cl)=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692305	1	26	-1.0	-36.94	249.03	1.76	-35.18
O=C([C@H]1COC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692306	0	29	-1.0	-50.82	252.40	-1.70	-52.52
O=C([C@H]1COC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692306	1	29	-1.0	-50.84	252.48	-1.68	-52.52
CN1C(=O)NCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692307	0	33	-1.0	-50.47	276.06	-0.55	-51.02
CN1C(=O)NCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692307	1	33	-1.0	-50.53	276.13	-0.55	-51.08
CCC(C)(C)C(=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692308	0	37	-1.0	-37.29	289.23	3.27	-34.02
CCC(C)(C)C(=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692308	1	37	-1.0	-37.29	289.30	3.27	-34.02
O=C(CC1=CC(C2CC2)=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692309	0	36	-1.0	-48.35	307.83	4.44	-43.91
O=C(CC1=CC(C2CC2)=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692309	1	36	-1.0	-48.36	307.90	4.46	-43.90
CC1=NOC(C2(C(=O)N3CCC(C4=N[N-]N=N4)C3)CC2)=C1	REAL250004692310	0	36	-1.0	-40.74	307.09	4.06	-36.68
CC1=NOC(C2(C(=O)N3CCC(C4=NN=N[N-]4)C3)CC2)=C1	REAL250004692310	1	36	-1.0	-40.76	307.16	4.08	-36.68
CC1CN(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692312	0	39	-1.0	-44.36	307.36	1.08	-43.28
CC1CN(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692312	1	39	-1.0	-44.35	307.43	1.10	-43.25
CN1C=NC2=CN=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C21	REAL250004692313	0	35	-1.0	-43.42	291.67	3.09	-40.33
CN1C=NC2=CN=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C21	REAL250004692313	1	35	-1.0	-43.46	291.75	3.10	-40.36
O=C(C=CCN1C=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692315	0	33	-1.0	-51.15	290.35	4.78	-46.37
O=C(C=CCN1C=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692315	1	33	-1.0	-51.13	290.28	4.78	-46.35
O=C([C@@H]1C[C@H]1C1=CNC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692316	0	34	-1.0	-50.83	289.28	3.69	-47.14
O=C([C@@H]1C[C@H]1C1=CNC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692316	1	34	-1.0	-50.83	289.36	3.69	-47.14
CC1=CC=NN1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692317	0	33	-1.0	-48.36	281.84	2.59	-45.77
CC1=CC=NN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692317	1	33	-1.0	-48.38	281.92	2.61	-45.77
O=C(C=CC=C(Cl)Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004692318	0	28	-1.0	-43.16	276.60	3.99	-39.17
O=C(C=CC=C(Cl)Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004692318	1	28	-1.0	-43.18	276.68	4.00	-39.18
CC1=C(CO)C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692319	0	34	-1.0	-46.16	291.24	0.28	-45.88
CC1=C(CO)C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692319	1	34	-1.0	-46.18	291.31	0.29	-45.89
CN1CCCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004692320	0	40	-1.0	-38.83	294.97	3.80	-35.03
CN1CCCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004692320	1	40	-1.0	-38.84	295.05	3.81	-35.03
CN1C=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004692322	0	32	-1.0	-51.03	275.36	3.04	-47.99
CN1C=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004692322	1	32	-1.0	-51.01	275.29	3.03	-47.98
O=C(CC=CCC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692323	0	40	-1.0	-44.89	336.29	6.98	-37.91
O=C(CC=CCC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692323	1	40	-1.0	-44.87	336.37	6.99	-37.88
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2=CC=NC=C2)CCC1	REAL250004692324	0	39	-1.0	-43.54	309.41	4.16	-39.38
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2=CC=NC=C2)CCC1	REAL250004692324	1	39	-1.0	-43.54	309.34	4.16	-39.38
CN1CCOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004692325	0	35	-1.0	-47.85	284.93	1.01	-46.84
CN1CCOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004692325	1	35	-1.0	-47.87	285.00	1.03	-46.84
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2=CC=CC=N2)CC1	REAL250004692326	0	36	-1.0	-42.56	302.32	4.11	-38.45
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2=CC=CC=N2)CC1	REAL250004692326	1	36	-1.0	-42.54	302.24	4.10	-38.44
O=C(CC1CCCS1(=O)=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692327	0	36	-1.0	-58.85	302.17	0.59	-58.26
O=C(CC1CCCS1(=O)=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692327	1	36	-1.0	-58.85	302.25	0.60	-58.25
CC1=CN(C(C)(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004692328	0	39	-1.0	-42.79	307.32	4.27	-38.52
CC1=CN(C(C)(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004692328	1	39	-1.0	-42.77	307.40	4.28	-38.49
CC1=C(C)NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692330	0	33	-1.0	-42.43	277.75	2.23	-40.20
CC1=C(C)NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692330	1	33	-1.0	-42.41	277.82	2.25	-40.16
CC1=NN=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692331	0	34	-1.0	-45.66	294.24	-1.51	-47.17
CC1=NN=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692331	1	34	-1.0	-45.61	294.32	-1.49	-47.10
O=C(C1=NN=C(C2CC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692332	0	32	-1.0	-40.42	280.30	-0.79	-41.21
O=C(C1=NN=C(C2CC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692332	1	32	-1.0	-40.44	280.37	-0.79	-41.23
O=C(C1=CC=CN2N=NN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692333	0	31	-1.0	-57.60	277.61	2.17	-55.43
O=C(C1=CC=CN2N=NN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692333	1	31	-1.0	-57.63	277.54	2.15	-55.48
O=C(C1=CC(F)=CNC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692334	0	30	-1.0	-53.46	271.16	0.93	-52.53
O=C(C1=CC(F)=CNC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692334	1	30	-1.0	-53.45	271.24	0.95	-52.50
C#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692335	0	32	-1.0	-44.03	277.24	4.74	-39.29
C#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692335	1	32	-1.0	-44.03	277.32	4.76	-39.27
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOC1	REAL250004692336	0	32	-1.0	-38.98	265.77	0.71	-38.27
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOC1	REAL250004692336	1	32	-1.0	-38.97	265.84	0.72	-38.25
O=CC1=CC=C(F)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692337	0	32	-1.0	-51.71	283.07	3.51	-48.20
O=CC1=CC=C(F)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692337	1	32	-1.0	-51.70	283.15	3.52	-48.18
O=CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692338	0	35	-1.0	-48.26	304.00	4.50	-43.76
O=CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692338	1	35	-1.0	-48.27	304.07	4.51	-43.76
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CN=CC=N1	REAL250004692339	0	34	-1.0	-46.41	285.62	1.34	-45.07
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CN=CC=N1	REAL250004692339	1	34	-1.0	-46.43	285.69	1.36	-45.07
O=C(CC(F)(F)C(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692340	0	29	-1.0	-44.40	270.64	3.07	-41.33
O=C(CC(F)(F)C(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692340	1	29	-1.0	-44.45	270.72	3.09	-41.36
O=C(C1=C(F)C=NC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692341	0	29	-1.0	-42.92	267.50	2.28	-40.64
O=C(C1=C(F)C=NC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692341	1	29	-1.0	-42.92	267.43	2.27	-40.65
O=CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1F	REAL250004692342	0	32	-1.0	-46.21	277.83	3.36	-42.85
O=CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1F	REAL250004692342	1	32	-1.0	-46.22	277.90	3.36	-42.86
O=C(C1=CSN=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004692343	0	26	-1.0	-44.03	249.07	1.76	-42.27
O=C(C1=CSN=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004692343	1	26	-1.0	-44.03	249.00	1.76	-42.27
O=C(CCOC1COC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692344	0	35	-1.0	-42.56	294.05	0.40	-42.16
O=C(CCOC1COC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692344	1	35	-1.0	-42.57	294.12	0.41	-42.16
O=C(C1=CSC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004692345	0	27	-1.0	-45.10	255.05	3.12	-41.98
O=C(C1=CSC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004692345	1	27	-1.0	-45.14	255.12	3.13	-42.01
O=C([C@@H]1C[C@H]1C1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692346	0	41	-1.0	-44.84	325.16	3.99	-40.85
O=C([C@@H]1C[C@H]1C1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692346	1	41	-1.0	-44.87	325.24	4.00	-40.87
CCC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)(C)C	REAL250004692347	0	44	-1.0	-41.92	322.05	5.12	-36.80
CCC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)(C)C	REAL250004692347	1	44	-1.0	-41.94	322.12	5.13	-36.81
CCC1=CC=C(F)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692348	0	36	-1.0	-41.64	298.24	5.07	-36.57
CCC1=CC=C(F)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692348	1	36	-1.0	-41.68	298.32	5.08	-36.60
COCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004692349	0	34	-1.0	-44.86	291.71	2.42	-42.44
COCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004692349	1	34	-1.0	-44.84	291.79	2.42	-42.42
CN1C=CC2=CC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C21	REAL250004692350	0	37	-1.0	-46.21	303.58	5.28	-40.93
CN1C=CC2=CC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C21	REAL250004692350	1	37	-1.0	-46.21	303.66	5.29	-40.92
O=C(CC1CCC(F)(F)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692351	0	39	-1.0	-43.53	311.68	5.16	-38.37
O=C(CC1CCC(F)(F)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692351	1	39	-1.0	-43.55	311.76	5.18	-38.37
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692352	0	40	-1.0	-43.60	329.38	6.75	-36.85
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692352	1	40	-1.0	-43.59	329.45	6.76	-36.83
O=C(C1=CC=C(C(F)F)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692353	0	30	-1.0	-40.36	272.36	3.18	-37.18
O=C(C1=CC=C(C(F)F)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692353	1	30	-1.0	-40.37	272.44	3.19	-37.18
O=C(C1=C(C(F)F)N=CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692354	0	29	-1.0	-44.25	259.87	-0.34	-44.59
O=C(C1=C(C(F)F)N=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692354	1	29	-1.0	-44.22	259.94	-0.34	-44.56
O=C(C1=CC=CC(C#CCO)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692355	0	36	-1.0	-45.45	310.53	2.37	-43.08
O=C(C1=CC=CC(C#CCO)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692355	1	36	-1.0	-45.46	310.60	2.38	-43.08
O=C(C1=CC(=O)NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692356	0	29	-1.0	-50.70	254.63	1.29	-49.41
O=C(C1=CC(=O)NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692356	1	29	-1.0	-50.74	254.70	1.30	-49.44
O=C(CN1CCOC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692357	0	32	-1.0	-54.64	275.98	1.54	-53.10
O=C(CN1CCOC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692357	1	32	-1.0	-54.67	276.06	1.56	-53.11
O=C(CCCN1C=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692358	0	35	-1.0	-53.27	299.46	4.99	-48.28
O=C(CCCN1C=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692358	1	35	-1.0	-53.26	299.38	4.98	-48.28
CC1=C(C=O)C(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004692359	0	36	-1.0	-43.42	296.72	2.93	-40.49
CC1=C(C=O)C(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004692359	1	36	-1.0	-43.41	296.79	2.94	-40.47
O=C(CN1CCNC(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692360	0	36	-1.0	-48.11	287.92	-2.25	-50.36
O=C(CN1CCNC(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692360	1	36	-1.0	-48.12	288.00	-2.24	-50.36
CCCC=CC(O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692361	0	37	-1.0	-42.01	301.04	2.57	-39.44
CCCC=CC(O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692361	1	37	-1.0	-42.03	301.12	2.58	-39.45
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(Cl)=NN1	REAL250004692363	0	30	-1.0	-44.41	278.54	1.41	-43.00
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(Cl)=NN1	REAL250004692363	1	30	-1.0	-44.41	278.62	1.42	-42.99
CC1=NC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692364	0	32	-1.0	-48.81	278.14	0.36	-48.45
CC1=NC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692364	1	32	-1.0	-48.81	278.22	0.38	-48.43
CC1=NC=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692365	0	33	-1.0	-43.85	297.07	3.22	-40.63
CC1=NC=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692365	1	33	-1.0	-43.84	297.14	3.23	-40.61
O=C(C1=CC=NC2=CC=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692366	0	32	-1.0	-47.46	282.55	2.72	-44.74
O=C(C1=CC=NC2=CC=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692366	1	32	-1.0	-47.50	282.48	2.71	-44.79
O=CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692367	0	29	-1.0	-45.09	267.01	2.60	-42.49
O=CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692367	1	29	-1.0	-45.07	267.08	2.61	-42.46
O=C(C1=NC=CN=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004692369	0	28	-1.0	-45.22	257.23	1.33	-43.89
O=C(C1=NC=CN=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004692369	1	28	-1.0	-45.23	257.15	1.33	-43.90
O=C(C1=NC2=CC=NN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692370	0	32	-1.0	-42.09	277.16	3.44	-38.65
O=C(C1=NC2=CC=NN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692370	1	32	-1.0	-42.07	277.09	3.43	-38.64
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)C1=O	REAL250004692371	0	34	-1.0	-48.13	282.22	2.39	-45.74
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)C1=O	REAL250004692371	1	34	-1.0	-48.14	282.30	2.40	-45.74
CC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1C	REAL250004692372	0	33	-1.0	-43.79	270.03	2.59	-41.20
CC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1C	REAL250004692372	1	33	-1.0	-43.78	270.10	2.60	-41.18
NC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692373	0	31	-1.0	-52.36	263.46	0.43	-51.93
NC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692373	1	31	-1.0	-52.37	263.53	0.43	-51.94
O=CC1=CC=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692375	0	36	-1.0	-47.22	313.04	4.95	-42.27
O=CC1=CC=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692375	1	36	-1.0	-47.22	313.11	4.97	-42.25
O=C(C1=CN2CCOCC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692381	0	35	-1.0	-45.98	291.20	2.21	-43.77
O=C(C1=CN2CCOCC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692381	1	35	-1.0	-45.99	291.27	2.22	-43.77
O=C(C1=NC(C2CC2)=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692382	0	33	-1.0	-45.61	288.27	2.88	-42.73
O=C(C1=NC(C2CC2)=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692382	1	33	-1.0	-45.61	288.34	2.88	-42.73
CCOC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004692383	0	39	-1.0	-45.17	309.82	4.01	-41.16
CCOC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004692383	1	39	-1.0	-45.17	309.89	4.02	-41.15
CC(=O)N[C@@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004692384	0	39	-1.0	-41.44	306.78	1.54	-39.90
CC(=O)N[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004692384	1	39	-1.0	-41.44	306.85	1.55	-39.89
CC(C)[C@H](NC=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692385	0	36	-1.0	-41.42	283.67	0.58	-40.84
CC(C)[C@H](NC=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692385	1	36	-1.0	-41.46	283.73	0.59	-40.87
CC(=O)N1CCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692386	0	37	-1.0	-53.21	301.76	2.48	-50.73
CC(=O)N1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692386	1	37	-1.0	-53.19	301.83	2.49	-50.70
CN(C)C(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692387	0	36	-1.0	-43.68	298.75	2.05	-41.63
CN(C)C(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692387	1	36	-1.0	-43.64	298.83	2.07	-41.57
CC1=CC=CC(O)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692388	0	34	-1.0	-43.89	290.05	1.66	-42.23
CC1=CC=CC(O)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692388	1	34	-1.0	-43.91	290.12	1.67	-42.24
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692389	0	34	-1.0	-42.70	292.43	4.34	-38.36
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692389	1	34	-1.0	-42.71	292.50	4.35	-38.36
NC(=O)[C@@H]1CC[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692390	0	35	-1.0	-60.46	291.13	-0.13	-60.59
NC(=O)[C@@H]1CC[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692390	1	35	-1.0	-60.47	291.21	-0.12	-60.59
O=C(C1=CN(C2CC2)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692391	0	34	-1.0	-45.39	287.85	5.04	-40.35
O=C(C1=CN(C2CC2)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692391	1	34	-1.0	-45.42	287.78	5.03	-40.39
CCC(NC(C)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692392	0	36	-1.0	-38.84	292.21	0.72	-38.12
CCC(NC(C)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692392	1	36	-1.0	-38.85	292.28	0.73	-38.12
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(F)=C1F	REAL250004692393	0	33	-1.0	-47.17	286.36	4.48	-42.69
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(F)=C1F	REAL250004692393	1	33	-1.0	-47.18	286.43	4.48	-42.70
O=C([C@H]1CCC(=O)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692394	0	30	-1.0	-49.66	255.66	2.91	-46.75
O=C([C@H]1CCC(=O)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692394	1	30	-1.0	-49.66	255.74	2.92	-46.74
CC(=O)N[C@H](CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692395	0	42	-1.0	-52.43	327.90	3.41	-49.02
CC(=O)N[C@H](CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692395	1	42	-1.0	-52.44	327.97	3.41	-49.03
CNC1=NC(C)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692396	0	37	-1.0	-42.77	304.47	2.73	-40.04
CNC1=NC(C)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692396	1	37	-1.0	-42.83	304.55	2.73	-40.10
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC2(CC2)C1	REAL250004692397	0	35	-1.0	-38.82	294.29	4.22	-34.60
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC2(CC2)C1	REAL250004692397	1	35	-1.0	-38.81	294.36	4.24	-34.57
CC1=CN2C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)N=C2C=C1	REAL250004692398	0	36	-1.0	-45.82	304.68	5.55	-40.27
CC1=CN2C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)N=C2C=C1	REAL250004692398	1	36	-1.0	-45.82	304.61	5.53	-40.29
CN1C(=O)OCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692399	0	32	-1.0	-50.62	269.60	0.87	-49.75
CN1C(=O)OCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692399	1	32	-1.0	-50.61	269.68	0.89	-49.72
O=C(C1=NC=C2C=CC=CN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692400	0	33	-1.0	-46.76	280.34	4.92	-41.84
O=C(C1=NC=C2C=CC=CN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692400	1	33	-1.0	-46.81	280.27	4.90	-41.91
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(Cl)=NN1	REAL250004692401	0	33	-1.0	-44.21	300.19	2.17	-42.04
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(Cl)=NN1	REAL250004692401	1	33	-1.0	-44.25	300.26	2.18	-42.07
CC(C)C1=NOC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692402	0	35	-1.0	-43.43	288.91	3.12	-40.31
CC(C)C1=NOC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692402	1	35	-1.0	-43.42	288.99	3.13	-40.29
CC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692403	0	33	-1.0	-41.78	281.10	4.20	-37.58
CC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692403	1	33	-1.0	-41.81	281.17	4.21	-37.60
O=C(C1=C2C(=O)CCC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692404	0	36	-1.0	-55.84	299.21	5.92	-49.92
O=C(C1=C2C(=O)CCC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692404	1	36	-1.0	-55.83	299.28	5.92	-49.91
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CC1CCCC2	REAL250004692405	0	37	-1.0	-43.11	281.87	4.44	-38.67
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CC1CCCC2	REAL250004692405	1	37	-1.0	-43.19	281.94	4.44	-38.75
O=C(C1=CNN=C1C1=CC=CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692406	0	34	-1.0	-51.42	290.81	2.87	-48.55
O=C(C1=CNN=C1C1=CC=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692406	1	34	-1.0	-51.46	290.88	2.87	-48.59
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C(F)F)CCC1	REAL250004692408	0	33	-1.0	-42.28	268.72	3.32	-38.96
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C(F)F)CCC1	REAL250004692408	1	33	-1.0	-42.25	268.79	3.33	-38.92
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCCO1	REAL250004692409	0	43	-1.0	-45.28	315.78	3.32	-41.96
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCCO1	REAL250004692409	1	43	-1.0	-45.33	315.85	3.34	-41.99
O=C(N1CCC(C2=N[N-]N=N2)C1)[C@]12CCC[C@H]1OCC2	REAL250004692410	0	38	-1.0	-43.76	286.82	2.45	-41.31
O=C(N1CCC(C2=NN=N[N-]2)C1)[C@]12CCC[C@H]1OCC2	REAL250004692410	1	38	-1.0	-43.75	286.90	2.46	-41.29
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C21	REAL250004692411	0	36	-1.0	-47.13	304.66	4.17	-42.96
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C2=CC=CC=C21	REAL250004692411	1	36	-1.0	-47.16	304.59	4.17	-42.99
CC1OC(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1C	REAL250004692412	0	40	-1.0	-42.06	311.01	3.18	-38.88
CC1OC(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1C	REAL250004692412	1	40	-1.0	-42.06	311.09	3.18	-38.88
CN1C(=O)CN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004692413	0	35	-1.0	-51.48	303.51	1.68	-49.80
CN1C(=O)CN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004692413	1	35	-1.0	-51.52	303.59	1.69	-49.83
CCOC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692414	0	36	-1.0	-41.70	282.59	2.31	-39.39
CCOC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692414	1	36	-1.0	-41.75	282.66	2.32	-39.43
O=C(C1=COC(C(F)F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692415	0	30	-1.0	-45.70	268.07	2.80	-42.90
O=C(C1=COC(C(F)F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692415	1	30	-1.0	-45.73	268.14	2.80	-42.93
O=C(C1CC(C2CC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692416	0	37	-1.0	-43.03	300.67	5.25	-37.78
O=C(C1CC(C2CC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692416	1	37	-1.0	-43.05	300.74	5.25	-37.80
CSCCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692417	0	42	-1.0	-43.79	351.44	6.13	-37.66
CSCCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692417	1	42	-1.0	-43.79	351.52	6.14	-37.65
O=C([C@@H]1C[C@H]1C1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692418	0	34	-1.0	-42.74	298.75	5.04	-37.70
O=C([C@@H]1C[C@H]1C1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692418	1	34	-1.0	-42.73	298.83	5.05	-37.68
O=C(CC1C(=O)N=CNC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692419	0	33	-1.0	-59.12	283.51	0.85	-58.27
O=C(CC1C(=O)N=CNC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692419	1	33	-1.0	-59.12	283.59	0.86	-58.26
CC(=C(F)C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004692420	0	34	-1.0	-38.81	279.79	4.40	-34.41
CC(=C(F)C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004692420	1	34	-1.0	-38.79	279.86	4.41	-34.38
O=C([C@@H]1CCC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692421	0	31	-1.0	-50.12	261.26	-0.42	-50.54
O=C([C@@H]1CCC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692421	1	31	-1.0	-50.11	261.34	-0.41	-50.52
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(F)CCOCC1	REAL250004692423	0	34	-1.0	-40.65	271.03	1.57	-39.08
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(F)CCOCC1	REAL250004692423	1	34	-1.0	-40.67	271.10	1.59	-39.08
CC1C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1C1CC1	REAL250004692424	0	37	-1.0	-42.83	302.53	5.33	-37.50
CC1C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1C1CC1	REAL250004692424	1	37	-1.0	-42.83	302.60	5.33	-37.50
O=C(C1CCCC12CC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692425	0	37	-1.0	-43.44	293.63	4.71	-38.73
O=C(C1CCCC12CC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692425	1	37	-1.0	-43.46	293.70	4.72	-38.74
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC2CCC1C2	REAL250004692426	0	40	-1.0	-36.13	291.37	4.54	-31.59
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC2CCC1C2	REAL250004692426	1	40	-1.0	-36.08	291.44	4.55	-31.53
COC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004692427	0	36	-1.0	-42.51	295.86	1.82	-40.69
COC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004692427	1	36	-1.0	-42.52	295.94	1.83	-40.69
O=C(CC1CC2=CC=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692428	0	38	-1.0	-50.14	315.55	5.18	-44.96
O=C(CC1CC2=CC=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692428	1	38	-1.0	-50.19	315.62	5.20	-44.99
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC(F)(F)CC1	REAL250004692429	0	39	-1.0	-42.44	294.79	4.26	-38.18
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC(F)(F)CC1	REAL250004692429	1	39	-1.0	-42.47	294.86	4.26	-38.21
CCC(C#N)(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692430	0	36	-1.0	-40.08	282.22	2.96	-37.12
CCC(C#N)(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692430	1	36	-1.0	-40.09	282.30	2.97	-37.12
COCCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004692431	0	37	-1.0	-44.11	310.19	1.32	-42.79
COCCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004692431	1	37	-1.0	-44.08	310.12	1.31	-42.77
CC(=O)N1CCC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692432	0	37	-1.0	-54.98	300.43	2.40	-52.58
CC(=O)N1CCC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692432	1	37	-1.0	-54.97	300.50	2.41	-52.56
O=C(CC1(C2=CC=CC=C2)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692433	0	40	-1.0	-44.40	328.58	6.68	-37.72
O=C(CC1(C2=CC=CC=C2)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692433	1	40	-1.0	-44.41	328.65	6.68	-37.73
COC1=CC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692434	0	33	-1.0	-48.64	277.21	3.34	-45.30
COC1=CC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692434	1	33	-1.0	-48.59	277.14	3.33	-45.26
CC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)O1	REAL250004692435	0	37	-1.0	-44.46	292.35	2.44	-42.02
CC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)O1	REAL250004692435	1	37	-1.0	-44.46	292.42	2.44	-42.02
O=C(C1CC2CC1C1CC12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692436	0	38	-1.0	-44.61	289.68	5.07	-39.54
O=C(C1CC2CC1C1CC12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692436	1	38	-1.0	-44.63	289.75	5.08	-39.55
CCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004692437	0	36	-1.0	-46.41	294.65	2.87	-43.54
CCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004692437	1	36	-1.0	-46.42	294.72	2.88	-43.54
N#CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004692438	0	33	-1.0	-48.68	296.61	3.29	-45.39
N#CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004692438	1	33	-1.0	-48.68	296.54	3.29	-45.39
O=C(C1=CC2=NC=CC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692439	0	35	-1.0	-45.59	295.26	4.08	-41.51
O=C(C1=CC2=NC=CC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692439	1	35	-1.0	-45.60	295.18	4.06	-41.54
O=C(C1=CN=CC(C(F)F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692440	0	32	-1.0	-42.49	277.37	2.64	-39.85
O=C(C1=CN=CC(C(F)F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692440	1	32	-1.0	-42.46	277.30	2.63	-39.83
O=C(C1=C2N=CC=CN2C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692441	0	32	-1.0	-58.15	278.01	4.86	-53.29
O=C(C1=C2N=CC=CN2C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692441	1	32	-1.0	-58.16	277.94	4.86	-53.30
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=C(C#N)C=C1	REAL250004692442	0	37	-1.0	-45.86	317.62	5.54	-40.32
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=C(C#N)C=C1	REAL250004692442	1	37	-1.0	-45.85	317.69	5.54	-40.31
CCOC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCOC1	REAL250004692443	0	41	-1.0	-46.50	320.77	2.63	-43.87
CCOC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCOC1	REAL250004692443	1	41	-1.0	-46.52	320.84	2.65	-43.87
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C(C)(C)C	REAL250004692444	0	44	-1.0	-42.91	316.00	5.00	-37.91
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C(C)(C)C	REAL250004692444	1	44	-1.0	-42.91	316.08	5.01	-37.90
O=C(C=CCCC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692445	0	40	-1.0	-43.62	336.04	6.90	-36.72
O=C(C=CCCC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692445	1	40	-1.0	-43.65	336.11	6.92	-36.73
N#CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004692446	0	31	-1.0	-46.52	279.92	3.86	-42.66
N#CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004692446	1	31	-1.0	-46.56	279.99	3.88	-42.68
CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCNC1=O	REAL250004692447	0	37	-1.0	-50.98	284.84	-0.08	-51.06
CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCNC1=O	REAL250004692447	1	37	-1.0	-50.96	284.91	-0.07	-51.03
COC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004692448	0	33	-1.0	-45.45	283.76	2.11	-43.34
COC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004692448	1	33	-1.0	-45.46	283.69	2.11	-43.35
CC1=NN(CC(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692449	0	39	-1.0	-41.92	323.32	4.01	-37.91
CC1=NN(CC(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692449	1	39	-1.0	-41.88	323.39	4.01	-37.87
CC1=CN=C(F)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692450	0	32	-1.0	-47.03	276.24	2.54	-44.49
CC1=CN=C(F)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692450	1	32	-1.0	-47.06	276.17	2.53	-44.53
CC1=CC(F)=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692451	0	32	-1.0	-40.05	273.57	2.47	-37.58
CC1=CC(F)=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692451	1	32	-1.0	-40.07	273.64	2.48	-37.59
COC1=NSC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692452	0	30	-1.0	-46.56	266.39	0.55	-46.01
COC1=NSC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692452	1	30	-1.0	-46.58	266.32	0.55	-46.03
O=C(C=CC1=CC=CC(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692453	0	35	-1.0	-45.54	300.92	2.39	-43.15
O=C(C=CC1=CC=CC(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692453	1	35	-1.0	-45.56	300.99	2.39	-43.17
CCOC1CC2(CC2C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692454	0	41	-1.0	-45.41	333.32	4.40	-41.01
CCOC1CC2(CC2C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692454	1	41	-1.0	-45.39	333.39	4.41	-40.98
N#CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004692455	0	28	-1.0	-44.56	254.18	2.23	-42.33
N#CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004692455	1	28	-1.0	-44.55	254.26	2.23	-42.32
O=C(C1=CN(C(F)F)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692456	0	30	-1.0	-44.22	268.34	1.58	-42.64
O=C(C1=CN(C(F)F)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692456	1	30	-1.0	-44.23	268.27	1.57	-42.66
CCCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692457	0	36	-1.0	-41.63	307.18	5.11	-36.52
CCCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692457	1	36	-1.0	-41.60	307.25	5.11	-36.49
CCOCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692458	0	42	-1.0	-45.10	340.74	4.15	-40.95
CCOCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692458	1	42	-1.0	-45.12	340.81	4.16	-40.96
O=C(C1=NC=C2CCCCN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692459	0	37	-1.0	-43.16	297.18	4.49	-38.67
O=C(C1=NC=C2CCCCN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692459	1	37	-1.0	-43.10	297.11	4.48	-38.62
NC1=CC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692460	0	31	-1.0	-43.00	260.12	0.96	-42.04
NC1=CC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692460	1	31	-1.0	-43.05	260.04	0.95	-42.10
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCOC1	REAL250004692461	0	35	-1.0	-39.47	280.80	1.40	-38.07
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCOC1	REAL250004692461	1	35	-1.0	-39.51	280.87	1.40	-38.11
O=C(C1CCC12CCOCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692462	0	41	-1.0	-44.28	311.90	3.29	-40.99
O=C(C1CCC12CCOCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692462	1	41	-1.0	-44.27	311.97	3.29	-40.98
O=C(C1=CN2C=CN=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692463	0	32	-1.0	-45.18	281.87	5.08	-40.10
O=C(C1=CN2C=CN=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692463	1	32	-1.0	-45.12	281.80	5.07	-40.05
CCOC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004692464	0	43	-1.0	-44.22	333.61	5.32	-38.90
CCOC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004692464	1	43	-1.0	-44.17	333.68	5.34	-38.83
CC1CC1C1CC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692465	0	37	-1.0	-43.17	297.97	5.16	-38.01
CC1CC1C1CC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692465	1	37	-1.0	-43.15	298.04	5.17	-37.98
N#CCC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692466	0	34	-1.0	-48.67	292.17	4.72	-43.95
N#CCC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692466	1	34	-1.0	-48.66	292.25	4.73	-43.93
CCN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004692467	0	36	-1.0	-44.20	293.14	2.77	-41.43
CCN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004692467	1	36	-1.0	-44.20	293.21	2.79	-41.41
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(Cl)CC2CCC1O2	REAL250004692470	0	35	-1.0	-42.41	283.32	2.23	-40.18
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(Cl)CC2CCC1O2	REAL250004692470	1	35	-1.0	-42.36	283.38	2.26	-40.10
O=C(C1CC2(CSC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692472	0	35	-1.0	-43.19	296.03	4.53	-38.66
O=C(C1CC2(CSC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692472	1	35	-1.0	-43.20	296.11	4.53	-38.67
O=C(C1=CN(CC2CC2)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692473	0	37	-1.0	-44.31	307.82	3.84	-40.47
O=C(C1=CN(CC2CC2)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692473	1	37	-1.0	-44.31	307.74	3.82	-40.49
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NO1	REAL250004692474	0	35	-1.0	-40.38	288.20	3.34	-37.04
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NO1	REAL250004692474	1	35	-1.0	-40.35	288.27	3.36	-36.99
O=C(C1=C2N=CNC2=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692475	0	31	-1.0	-50.39	270.07	3.33	-47.06
O=C(C1=C2N=CNC2=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692475	1	31	-1.0	-50.37	270.14	3.34	-47.03
CC1(CCCC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692476	0	35	-1.0	-48.84	295.92	-0.81	-49.65
CC1(CCCC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692476	1	35	-1.0	-48.84	295.99	-0.80	-49.64
C=CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC=C1	REAL250004692477	0	37	-1.0	-43.96	305.92	5.58	-38.38
C=CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004692477	1	37	-1.0	-43.98	305.99	5.59	-38.39
O=C(C1CCCN2N=CN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692478	0	36	-1.0	-43.83	294.68	3.80	-40.03
O=C(C1CCCN2N=CN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692478	1	36	-1.0	-43.84	294.75	3.81	-40.03
CN(C)C(=O)C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692479	0	34	-1.0	-43.28	288.20	1.80	-41.48
CN(C)C(=O)C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692479	1	34	-1.0	-43.24	288.27	1.81	-41.43
O=C(C1=CC=CN2N=CN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692480	0	32	-1.0	-53.58	282.66	4.45	-49.13
O=C(C1=CC=CN2N=CN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692480	1	32	-1.0	-53.60	282.59	4.45	-49.15
O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692481	0	38	-1.0	-47.16	292.46	3.71	-43.45
O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692481	1	38	-1.0	-47.18	292.53	3.71	-43.47
CSC1=NC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692482	0	32	-1.0	-44.90	283.05	2.14	-42.76
CSC1=NC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692482	1	32	-1.0	-44.88	282.98	2.13	-42.75
O=C(C1=CNC=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692483	0	35	-1.0	-49.82	285.71	3.66	-46.16
O=C(C1=CNC=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692483	1	35	-1.0	-49.82	285.78	3.67	-46.15
CNC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004692484	0	34	-1.0	-44.90	284.65	1.54	-43.36
CNC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004692484	1	34	-1.0	-44.86	284.58	1.54	-43.32
CN1CCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004692485	0	37	-1.0	-57.71	301.66	3.70	-54.01
CN1CCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004692485	1	37	-1.0	-57.69	301.73	3.70	-53.99
CCC1CCCC1(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692486	0	42	-1.0	-43.58	305.52	5.37	-38.21
CCC1CCCC1(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692486	1	42	-1.0	-43.60	305.60	5.39	-38.21
O=C(C1=C(C2CC2)SC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692487	0	33	-1.0	-44.12	287.16	3.74	-40.38
O=C(C1=C(C2CC2)SC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692487	1	33	-1.0	-44.10	287.09	3.74	-40.36
CC1=CC(C)=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692488	0	36	-1.0	-44.54	311.23	5.24	-39.30
CC1=CC(C)=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692488	1	36	-1.0	-44.52	311.31	5.25	-39.27
O=C(CC1=CC=C(F)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692489	0	32	-1.0	-49.09	280.60	3.19	-45.90
O=C(CC1=CC=C(F)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692489	1	32	-1.0	-49.09	280.68	3.21	-45.88
CC1=CN=C(Cl)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692490	0	32	-1.0	-44.77	285.08	3.01	-41.76
CC1=CN=C(Cl)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692490	1	32	-1.0	-44.74	285.01	3.01	-41.73
O=C(C=CC1=CC=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692491	0	34	-1.0	-46.97	295.41	5.28	-41.69
O=C(C=CC1=CC=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692491	1	34	-1.0	-46.97	295.48	5.29	-41.68
O=C(C=CC1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692492	0	34	-1.0	-43.53	296.29	5.29	-38.24
O=C(C=CC1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692492	1	34	-1.0	-43.58	296.36	5.30	-38.28
NC1=CC(Cl)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692493	0	32	-1.0	-39.77	282.78	2.32	-37.45
NC1=CC(Cl)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692493	1	32	-1.0	-39.84	282.86	2.32	-37.52
NC1=CC(F)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692494	0	32	-1.0	-39.91	272.47	1.87	-38.04
NC1=CC(F)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692494	1	32	-1.0	-39.90	272.55	1.87	-38.03
[N-]=[N+]=NC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692495	0	32	-1.0	-41.49	278.16	1.28	-40.21
[N-]=[N+]=NC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692495	1	32	-1.0	-41.53	278.23	1.29	-40.24
[N-]=[N+]=NC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692496	0	32	-1.0	-44.99	281.43	1.60	-43.39
[N-]=[N+]=NC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692496	1	32	-1.0	-44.98	281.50	1.62	-43.36
[N-]=[N+]=NCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692497	0	35	-1.0	-44.37	301.44	0.86	-43.51
[N-]=[N+]=NCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692497	1	35	-1.0	-44.37	301.51	0.87	-43.50
O=C(C1=CC=CN2N=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692498	0	33	-1.0	-47.73	288.19	3.78	-43.95
O=C(C1=CC=CN2N=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692498	1	33	-1.0	-47.71	288.12	3.76	-43.95
O=C(CO)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692499	0	34	-1.0	-57.67	292.29	-2.01	-59.68
O=C(CO)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692499	1	34	-1.0	-57.69	292.36	-2.00	-59.69
O=C(CNC(=O)N1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692500	0	39	-1.0	-43.81	319.09	1.44	-42.37
O=C(CNC(=O)N1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692500	1	39	-1.0	-43.84	319.16	1.44	-42.40
O=C(CC1CCNC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692501	0	34	-1.0	-56.89	279.48	1.46	-55.43
O=C(CC1CCNC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692501	1	34	-1.0	-56.93	279.55	1.48	-55.45
O=C(C1=COC2=CC(O)=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692502	0	34	-1.0	-46.97	289.80	1.19	-45.78
O=C(C1=COC2=CC(O)=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692502	1	34	-1.0	-47.02	289.88	1.19	-45.83
O=C(C1=CN=C2C=CNC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692503	0	33	-1.0	-48.50	275.82	1.72	-46.78
O=C(C1=CN=C2C=CNC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692503	1	33	-1.0	-48.51	275.89	1.73	-46.78
COC1=CNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004692504	0	34	-1.0	-52.60	285.04	2.03	-50.57
COC1=CNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004692504	1	34	-1.0	-52.62	285.12	2.03	-50.59
O=C(C1=C(F)C=CN=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004692505	0	29	-1.0	-44.77	277.01	2.55	-42.22
O=C(C1=C(F)C=CN=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004692505	1	29	-1.0	-44.79	276.93	2.55	-42.24
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CC(O)=C1	REAL250004692506	0	37	-1.0	-44.46	306.35	2.31	-42.15
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CC(O)=C1	REAL250004692506	1	37	-1.0	-44.44	306.42	2.33	-42.11
CCNC1=CC=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692507	0	37	-1.0	-43.58	301.08	2.76	-40.82
CCNC1=CC=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692507	1	37	-1.0	-43.59	301.01	2.75	-40.84
NC1=NN=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692508	0	30	-1.0	-49.32	276.15	0.00	-49.32
NC1=NN=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692508	1	30	-1.0	-49.33	276.23	0.02	-49.31
NC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004692509	0	31	-1.0	-43.86	260.45	0.59	-43.27
NC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004692509	1	31	-1.0	-43.83	260.38	0.58	-43.25
CCCC(CC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692510	0	38	-1.0	-42.96	292.94	4.15	-38.81
CCCC(CC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692510	1	38	-1.0	-43.01	293.01	4.16	-38.85
O=C(C1C2(CC2)C12CC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692511	0	35	-1.0	-43.15	295.64	5.47	-37.68
O=C(C1C2(CC2)C12CC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692511	1	35	-1.0	-43.20	295.71	5.48	-37.72
O=C(C1=C(C(F)F)C=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692512	0	30	-1.0	-47.93	270.13	3.67	-44.26
O=C(C1=C(C(F)F)C=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692512	1	30	-1.0	-47.93	270.20	3.68	-44.25
CCOC(=O)C(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004692513	0	41	-1.0	-45.49	329.85	4.50	-40.99
CCOC(=O)C(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004692513	1	41	-1.0	-45.47	329.92	4.51	-40.96
CC1(C)CCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)OC1	REAL250004692514	0	43	-1.0	-45.21	331.62	4.79	-40.42
CC1(C)CCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)OC1	REAL250004692514	1	43	-1.0	-45.24	331.69	4.81	-40.43
CC(C)(CC(=O)N1CCC(C2=N[N-]N=N2)C1)CC(F)F	REAL250004692515	0	38	-1.0	-43.56	298.47	4.38	-39.18
CC(C)(CC(=O)N1CCC(C2=NN=N[N-]2)C1)CC(F)F	REAL250004692515	1	38	-1.0	-43.58	298.55	4.39	-39.19
O=C(C1CCC=CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692516	0	37	-1.0	-35.74	288.05	4.59	-31.15
O=C(C1CCC=CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692516	1	37	-1.0	-35.72	288.13	4.61	-31.11
CCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004692517	0	37	-1.0	-46.04	296.95	4.67	-41.37
CCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004692517	1	37	-1.0	-46.03	297.02	4.69	-41.34
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C2=CNN=C2C=C1	REAL250004692518	0	36	-1.0	-43.81	306.26	3.16	-40.65
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C2=CNN=C2C=C1	REAL250004692518	1	36	-1.0	-43.81	306.34	3.17	-40.64
O=C(CN1N=CC2=CC=CN=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692519	0	35	-1.0	-52.54	304.39	3.52	-49.02
O=C(CN1N=CC2=CC=CN=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692519	1	35	-1.0	-52.51	304.31	3.51	-49.00
CC(C)N1C(=O)CC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692520	0	40	-1.0	-49.12	313.73	3.47	-45.65
CC(C)N1C(=O)CC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692520	1	40	-1.0	-49.17	313.80	3.48	-45.69
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC(F)(F)C1	REAL250004692521	0	33	-1.0	-41.12	270.78	3.30	-37.82
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC(F)(F)C1	REAL250004692521	1	33	-1.0	-41.13	270.86	3.31	-37.82
CC(C)OC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004692522	0	40	-1.0	-40.36	307.66	4.25	-36.11
CC(C)OC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004692522	1	40	-1.0	-40.33	307.73	4.27	-36.06
C[C@@]1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC(=O)N1	REAL250004692523	0	34	-1.0	-44.20	272.08	0.46	-43.74
C[C@@]1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC(=O)N1	REAL250004692523	1	34	-1.0	-44.20	272.15	0.48	-43.72
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692524	0	36	-1.0	-49.99	296.25	3.55	-46.44
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692524	1	36	-1.0	-50.02	296.32	3.55	-46.47
O=C(C=CC1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692525	0	31	-1.0	-43.46	279.89	4.22	-39.24
O=C(C=CC1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692525	1	31	-1.0	-43.47	279.96	4.22	-39.25
O=C(CC1=CC=C(Cl)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692526	0	32	-1.0	-48.48	290.95	3.61	-44.87
O=C(CC1=CC=C(Cl)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692526	1	32	-1.0	-48.51	291.03	3.63	-44.88
CCC1=NN(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692527	0	36	-1.0	-41.38	293.34	2.79	-38.59
CCC1=NN(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692527	1	36	-1.0	-41.43	293.42	2.81	-38.62
CC(C)(C)C1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004692528	0	38	-1.0	-41.26	315.79	1.92	-39.34
CC(C)(C)C1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004692528	1	38	-1.0	-41.31	315.71	1.90	-39.41
NC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692529	0	31	-1.0	-44.21	264.77	0.62	-43.59
NC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692529	1	31	-1.0	-44.22	264.84	0.64	-43.58
O=C(C[C@@H]1C[C@H]1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692530	0	37	-1.0	-43.22	305.21	5.59	-37.63
O=C(C[C@@H]1C[C@H]1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692530	1	37	-1.0	-43.22	305.29	5.59	-37.63
CC1(C)COC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692531	0	43	-1.0	-42.84	339.34	4.03	-38.81
CC1(C)COC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692531	1	43	-1.0	-42.83	339.41	4.04	-38.79
CC(C)(C)C12CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(C1)C2	REAL250004692532	0	43	-1.0	-42.13	337.97	5.95	-36.18
CC(C)(C)C12CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(C1)C2	REAL250004692532	1	43	-1.0	-42.13	338.04	5.96	-36.17
O=C(C1=CN2CCCCC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692533	0	37	-1.0	-46.07	300.25	4.56	-41.51
O=C(C1=CN2CCCCC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692533	1	37	-1.0	-46.05	300.32	4.57	-41.48
O=C(COC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692534	0	33	-1.0	-46.33	287.21	2.13	-44.20
O=C(COC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692534	1	33	-1.0	-46.29	287.13	2.12	-44.17
O=C(C1=CC=CC2=C1OCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692535	0	35	-1.0	-48.59	290.27	3.60	-44.99
O=C(C1=CC=CC2=C1OCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692535	1	35	-1.0	-48.59	290.35	3.61	-44.98
O=C(C1=CC(=O)C=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692536	0	30	-1.0	-52.12	255.76	1.89	-50.23
O=C(C1=CC(=O)C=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692536	1	30	-1.0	-52.15	255.84	1.89	-50.26
O=C(C1=CN=C(F)C(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692537	0	29	-1.0	-39.27	267.67	2.23	-37.04
O=C(C1=CN=C(F)C(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692537	1	29	-1.0	-39.26	267.60	2.22	-37.04
CN1N=C(C2CC2)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692538	0	37	-1.0	-41.31	302.11	3.56	-37.75
CN1N=C(C2CC2)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692538	1	37	-1.0	-41.33	302.19	3.57	-37.76
O=C(C1=CSN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692539	0	26	-1.0	-42.36	235.88	1.33	-41.03
O=C(C1=CSN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692539	1	26	-1.0	-42.34	235.81	1.32	-41.02
CC1=CN(C)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692540	0	34	-1.0	-48.52	278.57	3.95	-44.57
CC1=CN(C)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692540	1	34	-1.0	-48.50	278.64	3.96	-44.54
COC1=NC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692541	0	32	-1.0	-41.85	277.00	-0.42	-42.27
COC1=NC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692541	1	32	-1.0	-41.84	276.92	-0.43	-42.27
CC1=CC(C#N)=CC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692542	0	37	-1.0	-42.34	319.61	5.33	-37.01
CC1=CC(C#N)=CC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692542	1	37	-1.0	-42.33	319.69	5.35	-36.98
O=C(C1=CN(C2CCC2)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692543	0	37	-1.0	-43.88	300.31	3.39	-40.49
O=C(C1=CN(C2CCC2)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692543	1	37	-1.0	-43.90	300.24	3.37	-40.53
O=C(C1=CC=C(F)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692544	0	27	-1.0	-38.67	243.74	2.16	-36.51
O=C(C1=CC=C(F)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692544	1	27	-1.0	-38.66	243.82	2.17	-36.49
O=C(C1=CC=NN1C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692545	0	37	-1.0	-41.82	297.83	3.68	-38.14
O=C(C1=CC=NN1C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692545	1	37	-1.0	-41.85	297.75	3.67	-38.18
O=C(C1=CC(C(F)F)=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692546	0	31	-1.0	-41.39	278.18	3.43	-37.96
O=C(C1=CC(C(F)F)=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692546	1	31	-1.0	-41.43	278.25	3.43	-38.00
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC2CCC1C2	REAL250004692547	0	38	-1.0	-40.35	293.94	4.03	-36.32
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC2CCC1C2	REAL250004692547	1	38	-1.0	-40.33	294.02	4.04	-36.29
CC1COC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692548	0	34	-1.0	-45.94	273.72	2.81	-43.13
CC1COC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692548	1	34	-1.0	-45.98	273.79	2.81	-43.17
O=C(C1CC2CCC(C1)S2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692549	0	38	-1.0	-36.09	296.93	4.72	-31.37
O=C(C1CC2CCC(C1)S2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692549	1	38	-1.0	-36.09	297.00	4.73	-31.36
O=C([C@@H]1CCO[C@H]1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692550	0	38	-1.0	-42.32	301.99	3.36	-38.96
O=C([C@@H]1CCO[C@H]1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692550	1	38	-1.0	-42.37	302.06	3.37	-39.00
O=C(C1=CSC=C1C(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692551	0	30	-1.0	-50.22	269.14	3.54	-46.68
O=C(C1=CSC=C1C(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692551	1	30	-1.0	-50.22	269.22	3.55	-46.67
O=C(CCC1=CC=CC(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692552	0	37	-1.0	-44.19	313.14	2.73	-41.46
O=C(CCC1=CC=CC(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692552	1	37	-1.0	-44.19	313.22	2.73	-41.46
O=C(C1=CC=CC(O)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692553	0	31	-1.0	-48.74	270.82	0.90	-47.84
O=C(C1=CC=CC(O)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692553	1	31	-1.0	-48.75	270.89	0.93	-47.82
CC1=CC(O)=CC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692554	0	37	-1.0	-46.44	308.53	2.41	-44.03
CC1=CC(O)=CC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692554	1	37	-1.0	-46.43	308.61	2.42	-44.01
O=C(C1CCC(Cl)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692555	0	36	-1.0	-35.38	297.61	4.68	-30.70
O=C(C1CCC(Cl)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692555	1	36	-1.0	-35.38	297.68	4.70	-30.68
CC1(C)OC[C@H](C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692556	0	39	-1.0	-44.29	323.48	2.71	-41.58
CC1(C)OC[C@H](C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692556	1	39	-1.0	-44.29	323.55	2.71	-41.58
O=C(C1=CS(=O)CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692557	0	33	-1.0	-49.69	285.02	1.13	-48.56
O=C(C1=CS(=O)CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692557	1	33	-1.0	-49.69	285.09	1.13	-48.56
CN1C(=O)CCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692558	0	37	-1.0	-48.51	291.92	2.13	-46.38
CN1C(=O)CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692558	1	37	-1.0	-48.51	291.99	2.16	-46.35
CCN1CCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692559	0	35	-1.0	-45.61	284.11	0.39	-45.22
CCN1CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692559	1	35	-1.0	-45.58	284.18	0.41	-45.17
O=C(COC1=NSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692560	0	30	-1.0	-44.95	276.98	1.16	-43.79
O=C(COC1=NSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692560	1	30	-1.0	-44.92	276.91	1.14	-43.78
CCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004692561	0	32	-1.0	-41.13	275.27	3.07	-38.06
CCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004692561	1	32	-1.0	-41.14	275.35	3.08	-38.06
CC(C)CN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692562	0	39	-1.0	-45.51	321.33	4.38	-41.13
CC(C)CN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692562	1	39	-1.0	-45.51	321.26	4.38	-41.13
O=C(CCCCC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692563	0	42	-1.0	-43.66	345.13	7.13	-36.53
O=C(CCCCC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692563	1	42	-1.0	-43.63	345.20	7.15	-36.48
CC1(C)COC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692564	0	40	-1.0	-46.91	317.28	3.86	-43.05
CC1(C)COC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692564	1	40	-1.0	-46.94	317.35	3.88	-43.06
O=C(CCN1CCC(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692565	1	38	-1.0	-42.47	307.78	1.89	-40.58
O=C(C1=CC=NC(CO)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692566	0	33	-1.0	-46.63	276.00	-0.72	-47.35
O=C(C1=CC=NC(CO)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692566	1	33	-1.0	-46.66	276.07	-0.72	-47.38
CC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1O	REAL250004692567	0	33	-1.0	-45.72	278.80	2.00	-43.72
CC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1O	REAL250004692567	1	33	-1.0	-45.75	278.87	2.00	-43.75
CN(C)CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692568	0	38	-1.0	-41.26	315.41	1.81	-39.45
CN(C)CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692568	1	38	-1.0	-41.23	315.49	1.81	-39.42
O=C(CCCCCO)N1CCC(C2=N[N-]N=N2)C1	REAL250004692572	0	36	-1.0	-46.25	296.63	0.78	-45.47
O=C(CCCCCO)N1CCC(C2=NN=N[N-]2)C1	REAL250004692572	1	36	-1.0	-46.24	296.71	0.79	-45.45
CCCCC(O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692573	0	42	-1.0	-42.39	337.78	2.43	-39.96
CCCCC(O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692573	1	42	-1.0	-42.40	337.85	2.43	-39.97
CC1=CN2N=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C2N=C1	REAL250004692574	0	35	-1.0	-53.54	295.72	3.20	-50.34
CC1=CN2N=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C2N=C1	REAL250004692574	1	35	-1.0	-53.54	295.65	3.19	-50.35
O=C(CC1CCC2(CCC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692575	0	41	-1.0	-47.89	324.90	4.74	-43.15
O=C(CC1CCC2(CCC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692575	1	41	-1.0	-47.93	324.97	4.75	-43.18
C=C1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692576	0	37	-1.0	-42.55	294.57	4.61	-37.94
C=C1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692576	1	37	-1.0	-42.55	294.65	4.63	-37.92
O=C(C1CCOC2(CCC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692577	0	41	-1.0	-36.21	317.62	3.67	-32.54
O=C(C1CCOC2(CCC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692577	1	41	-1.0	-36.15	317.70	3.67	-32.48
O=C(C1CCC=CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692578	0	40	-1.0	-36.07	299.94	5.04	-31.03
O=C(C1CCC=CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692578	1	40	-1.0	-36.06	300.01	5.05	-31.01
CN1N=C2CCCC2=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692579	0	37	-1.0	-41.99	306.80	3.56	-38.43
CN1N=C2CCCC2=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692579	1	37	-1.0	-42.03	306.88	3.56	-38.47
O=C(C1=CC=NN1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692580	0	34	-1.0	-42.52	281.64	3.11	-39.41
O=C(C1=CC=NN1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692580	1	34	-1.0	-42.53	281.56	3.10	-39.43
CC1=CN=C(F)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692581	0	32	-1.0	-40.45	274.14	2.51	-37.94
CC1=CN=C(F)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692581	1	32	-1.0	-40.43	274.07	2.51	-37.92
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCO1	REAL250004692582	0	37	-1.0	-47.05	290.72	3.65	-43.40
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCO1	REAL250004692582	1	37	-1.0	-47.07	290.79	3.65	-43.42
O=C(C1CC2(C1)CC(F)(F)C2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692583	0	37	-1.0	-43.36	309.53	5.09	-38.27
O=C(C1CC2(C1)CC(F)(F)C2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692583	1	37	-1.0	-43.38	309.60	5.10	-38.28
NC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692584	0	30	-1.0	-50.52	267.44	0.46	-50.06
NC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692584	1	30	-1.0	-50.54	267.36	0.44	-50.10
CC1=NC(C)=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692585	0	35	-1.0	-46.11	306.98	3.27	-42.84
CC1=NC(C)=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692585	1	35	-1.0	-46.12	307.06	3.28	-42.84
O=C(COCC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692586	0	36	-1.0	-47.74	307.97	3.49	-44.25
O=C(COCC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692586	1	36	-1.0	-47.77	308.05	3.50	-44.27
O=C(C1=CC=NS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692587	0	26	-1.0	-40.70	237.81	1.43	-39.27
O=C(C1=CC=NS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692587	1	26	-1.0	-40.68	237.74	1.43	-39.25
CCN1C=C(Cl)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692588	0	34	-1.0	-41.38	293.23	4.52	-36.86
CCN1C=C(Cl)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692588	1	34	-1.0	-41.35	293.30	4.53	-36.82
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CC2)CCC1	REAL250004692589	0	37	-1.0	-43.51	286.71	5.19	-38.32
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CC2)CCC1	REAL250004692589	1	37	-1.0	-43.55	286.78	5.20	-38.35
COC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCSC1	REAL250004692590	0	35	-1.0	-40.95	280.99	2.31	-38.64
COC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCSC1	REAL250004692590	1	35	-1.0	-40.94	281.07	2.32	-38.62
O=C(C1=CC=CN=C1C(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692591	0	32	-1.0	-47.18	278.52	2.80	-44.38
O=C(C1=CC=CN=C1C(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692591	1	32	-1.0	-47.21	278.59	2.82	-44.39
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692592	0	39	-1.0	-51.14	318.05	4.54	-46.60
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692592	1	39	-1.0	-51.15	318.12	4.54	-46.61
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CCCCC2)CC1	REAL250004692593	0	43	-1.0	-44.49	321.67	5.76	-38.73
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CCCCC2)CC1	REAL250004692593	1	43	-1.0	-44.48	321.75	5.77	-38.71
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692594	0	33	-1.0	-52.48	283.59	3.59	-48.89
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692594	1	33	-1.0	-52.47	283.66	3.60	-48.87
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692595	0	38	-1.0	-45.83	300.82	2.80	-43.03
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692595	1	38	-1.0	-45.83	300.89	2.80	-43.03
O=C(CC(F)(F)C(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692596	0	29	-1.0	-50.04	264.90	2.98	-47.06
O=C(CC(F)(F)C(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692596	1	29	-1.0	-50.06	264.98	2.99	-47.07
NC(=O)[C@@H]1CC[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692597	0	37	-1.0	-54.27	296.21	0.15	-54.12
NC(=O)[C@@H]1CC[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692597	1	37	-1.0	-54.26	296.28	0.16	-54.10
C[C@@H]1CC=CC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692598	0	37	-1.0	-42.11	291.59	4.59	-37.52
C[C@@H]1CC=CC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692598	1	37	-1.0	-42.11	291.67	4.60	-37.51
C#CCSCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692599	0	29	-1.0	-46.75	271.02	3.64	-43.11
C#CCSCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692599	1	29	-1.0	-46.81	271.10	3.65	-43.16
O=C(C[C@@H]1C[C@H]1C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692600	0	40	-1.0	-45.25	329.03	6.90	-38.35
O=C(C[C@@H]1C[C@H]1C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692600	1	40	-1.0	-45.28	329.10	6.90	-38.38
CC(=O)C1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692601	0	34	-1.0	-44.79	286.44	2.21	-42.58
CC(=O)C1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692601	1	34	-1.0	-44.77	286.51	2.23	-42.54
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCS1(=O)=O	REAL250004692602	0	36	-1.0	-49.00	288.09	0.50	-48.50
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCS1(=O)=O	REAL250004692602	1	36	-1.0	-49.04	288.16	0.52	-48.52
N#CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004692603	0	28	-1.0	-50.59	259.53	3.00	-47.59
N#CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004692603	1	28	-1.0	-50.61	259.60	3.02	-47.59
O=C(C1C2CCC(=O)C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692604	0	33	-1.0	-45.34	266.25	3.15	-42.19
O=C(C1C2CCC(=O)C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692604	1	33	-1.0	-45.38	266.32	3.16	-42.22
CC(=O)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004692605	0	38	-1.0	-44.07	306.40	4.61	-39.46
CC(=O)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004692605	1	38	-1.0	-44.09	306.47	4.63	-39.46
CC1=NOC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692606	0	34	-1.0	-42.77	279.42	1.93	-40.84
CC1=NOC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692606	1	34	-1.0	-42.74	279.49	1.93	-40.81
CC1=NNC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC=C12	REAL250004692607	0	36	-1.0	-47.35	302.94	3.03	-44.32
CC1=NNC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC=C12	REAL250004692607	1	36	-1.0	-47.33	303.01	3.04	-44.29
CN(CC(=O)N1CCC(C2=NN=N[N-]2)C1)[C@@H]1CCC[C@H]1O	REAL250004692608	1	42	-1.0	-42.68	326.64	-0.35	-43.03
O=C(CC1=NN=C(C2CC2)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692609	0	36	-1.0	-56.27	306.37	3.53	-52.74
O=C(CC1=NN=C(C2CC2)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692609	1	36	-1.0	-56.27	306.44	3.55	-52.72
O=C(CN1N=NC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692610	0	35	-1.0	-52.03	304.13	2.82	-49.21
O=C(CN1N=NC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692610	1	35	-1.0	-52.04	304.05	2.82	-49.22
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=C1C#N	REAL250004692611	0	37	-1.0	-42.70	308.94	4.95	-37.75
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1C#N	REAL250004692611	1	37	-1.0	-42.65	309.02	4.95	-37.70
CCOC1C(C)C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692612	0	37	-1.0	-46.99	299.46	3.33	-43.66
CCOC1C(C)C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692612	1	37	-1.0	-46.97	299.53	3.35	-43.62
CCCCCC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692613	0	42	-1.0	-41.90	344.19	2.57	-39.33
CCCCCC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692613	1	42	-1.0	-41.91	344.26	2.58	-39.33
O=C(CCN1C=NN=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692614	0	31	-1.0	-45.83	271.71	1.94	-43.89
O=C(CCN1C=NN=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692614	1	31	-1.0	-45.81	271.63	1.94	-43.87
CC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004692615	0	38	-1.0	-42.37	315.71	3.80	-38.57
CC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004692615	1	38	-1.0	-42.41	315.79	3.80	-38.61
NC1=CC=NN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692616	0	32	-1.0	-48.53	276.18	0.93	-47.60
NC1=CC=NN1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692616	1	32	-1.0	-48.52	276.11	0.91	-47.61
O=C(CC1(O)CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692617	0	38	-1.0	-46.32	299.10	0.62	-45.70
O=C(CC1(O)CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692617	1	38	-1.0	-46.32	299.17	0.62	-45.70
O=C(C1=CC=C2NC=CC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692618	0	33	-1.0	-47.07	280.95	2.73	-44.34
O=C(C1=CC=C2NC=CC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692618	1	33	-1.0	-47.08	281.02	2.73	-44.35
CN1C=NC(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692619	0	34	-1.0	-48.08	294.33	4.70	-43.38
CN1C=NC(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692619	1	34	-1.0	-48.08	294.41	4.70	-43.38
O=C(CC1CC=CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692620	0	37	-1.0	-43.39	292.65	4.97	-38.42
O=C(CC1CC=CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692620	1	37	-1.0	-43.39	292.72	4.99	-38.40
O=C(C1=C(C(F)F)SC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692621	0	30	-1.0	-43.50	274.20	3.63	-39.87
O=C(C1=C(C(F)F)SC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692621	1	30	-1.0	-43.58	274.27	3.65	-39.93
O=C(CC1=CC=C(O)C(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692622	0	35	-1.0	-49.56	302.51	-0.17	-49.73
O=C(CC1=CC=C(O)C(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692622	1	35	-1.0	-49.57	302.58	-0.15	-49.72
O=C(CN1CCC(CO)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692624	1	42	-1.0	-44.30	328.17	-0.52	-44.82
O=C(CN1CCC(CO)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692624	1	42	-1.0	-44.32	328.25	-0.51	-44.83
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C=O	REAL250004692626	0	32	-1.0	-50.57	281.38	1.51	-49.06
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C=O	REAL250004692626	1	32	-1.0	-50.58	281.30	1.50	-49.08
O=C(C1=CS(=O)(=O)CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692627	0	34	-1.0	-50.62	294.53	0.07	-50.55
O=C(C1=CS(=O)(=O)CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692627	1	34	-1.0	-50.60	294.61	0.08	-50.52
O=C(C1CCC2(CC1)N=N2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692628	0	36	-1.0	-36.42	294.09	-1.23	-37.65
O=C(C1CCC2(CC1)N=N2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692628	1	36	-1.0	-36.44	294.16	-1.23	-37.67
CC1CN2CCN1CC2C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692629	1	41	-1.0	-42.92	301.95	-1.24	-44.16
CC1CN2CCN1CC2C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692629	1	41	-1.0	-42.91	302.03	-1.24	-44.15
O=C(C1=NC=CC2=CC=CN=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692630	0	34	-1.0	-52.42	289.04	3.54	-48.88
O=C(C1=NC=CC2=CC=CN=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692630	1	34	-1.0	-52.39	288.96	3.54	-48.85
CC1=CC=CN2C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C12	REAL250004692631	0	37	-1.0	-48.15	304.99	5.88	-42.27
CC1=CC=CN2C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C12	REAL250004692631	1	37	-1.0	-48.16	305.07	5.89	-42.27
CC(C)C1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004692632	0	43	-1.0	-43.37	331.76	3.90	-39.47
CC(C)C1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004692632	1	43	-1.0	-43.38	331.83	3.91	-39.47
O=C(C1=CC=CC2=C1CCOC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692633	0	38	-1.0	-44.95	304.90	3.72	-41.23
O=C(C1=CC=CC2=C1CCOC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692633	1	38	-1.0	-45.00	304.97	3.73	-41.27
O=C(CC1CCCC1(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692634	0	36	-1.0	-41.80	294.84	4.51	-37.29
O=C(CC1CCCC1(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692634	1	36	-1.0	-41.82	294.91	4.53	-37.29
O=C(CC1CCC(C2CC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692635	0	41	-1.0	-47.94	329.49	5.12	-42.82
O=C(CC1CCC(C2CC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692635	1	41	-1.0	-47.91	329.56	5.14	-42.77
COC1=CC=CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692636	0	36	-1.0	-50.16	306.39	1.73	-48.43
COC1=CC=CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692636	1	36	-1.0	-50.18	306.46	1.74	-48.44
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692637	0	40	-1.0	-42.61	305.43	5.34	-37.27
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692637	1	40	-1.0	-42.58	305.50	5.35	-37.23
O=CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004692638	0	31	-1.0	-46.08	273.02	2.48	-43.60
O=CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004692638	1	31	-1.0	-46.12	272.94	2.47	-43.65
CN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C=O	REAL250004692639	0	33	-1.0	-46.37	278.77	2.84	-43.53
CN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C=O	REAL250004692639	1	33	-1.0	-46.41	278.85	2.86	-43.55
O=CC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692640	0	31	-1.0	-45.98	268.38	1.54	-44.44
O=CC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692640	1	31	-1.0	-45.97	268.30	1.53	-44.44
CC(C)N1C=CN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692641	0	36	-1.0	-42.87	295.06	4.34	-38.53
CC(C)N1C=CN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692641	1	36	-1.0	-42.87	294.99	4.33	-38.54
CC1=CC=C(C#N)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692642	0	34	-1.0	-43.77	293.21	4.69	-39.08
CC1=CC=C(C#N)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692642	1	34	-1.0	-43.77	293.29	4.71	-39.06
CCCCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692643	0	39	-1.0	-43.58	312.81	5.08	-38.50
CCCCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692643	1	39	-1.0	-43.55	312.89	5.08	-38.47
O=C(C1=C2CCCNC2=NN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692644	0	36	-1.0	-41.93	288.94	1.23	-40.70
O=C(C1=C2CCCNC2=NN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692644	1	36	-1.0	-41.92	289.01	1.25	-40.67
O=C(C1=C2C=CC=CC2=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692645	0	32	-1.0	-41.53	277.91	3.59	-37.94
O=C(C1=C2C=CC=CC2=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692645	1	32	-1.0	-41.51	277.83	3.59	-37.92
O=C(C1=CC=C2OC=NC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692646	0	32	-1.0	-44.64	271.72	0.47	-44.17
O=C(C1=CC=C2OC=NC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692646	1	32	-1.0	-44.67	271.64	0.46	-44.21
CC1=NNC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692647	0	36	-1.0	-43.86	303.97	2.50	-41.36
CC1=NNC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692647	1	36	-1.0	-43.87	304.04	2.51	-41.36
O=C(C1=CC2=NNC=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692648	0	32	-1.0	-46.51	270.40	0.51	-46.00
O=C(C1=CC2=NNC=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692648	1	32	-1.0	-46.56	270.47	0.52	-46.04
O=C(C1=CC=C(CO)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692649	0	33	-1.0	-44.06	275.59	-0.73	-44.79
O=C(C1=CC=C(CO)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692649	1	33	-1.0	-44.02	275.67	-0.72	-44.74
CC1(O)CCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692650	0	43	-1.0	-43.10	330.06	2.45	-40.65
CC1(O)CCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692650	1	43	-1.0	-43.06	330.14	2.46	-40.60
O=C(C1=C(Cl)C=CN=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692651	0	29	-1.0	-45.02	276.96	2.53	-42.49
O=C(C1=C(Cl)C=CN=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692651	1	29	-1.0	-45.03	276.89	2.53	-42.50
CC(C)[C@H](NC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692652	0	38	-1.0	-41.30	298.35	-1.82	-43.12
CC(C)[C@H](NC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692652	1	38	-1.0	-41.35	298.43	-1.79	-43.14
C=C(CCC(=O)OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692653	0	36	-1.0	-45.16	311.99	3.69	-41.47
C=C(CCC(=O)OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692653	1	36	-1.0	-45.19	312.06	3.70	-41.49
O=C(CC1C=CS(=O)(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692655	0	34	-1.0	-53.22	294.15	0.18	-53.04
O=C(CC1C=CS(=O)(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692655	1	34	-1.0	-53.20	294.22	0.18	-53.02
O=C(C1=CSC2=CN=CN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692656	0	30	-1.0	-41.37	277.07	4.18	-37.19
O=C(C1=CSC2=CN=CN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692656	1	30	-1.0	-41.35	277.14	4.19	-37.16
CN1C=CN=C1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692657	0	36	-1.0	-46.43	301.77	3.88	-42.55
CN1C=CN=C1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692657	1	36	-1.0	-46.40	301.85	3.88	-42.52
O=C(C1=CN(CCO)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692658	0	34	-1.0	-44.87	287.94	-1.09	-45.96
O=C(C1=CN(CCO)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692658	1	34	-1.0	-44.85	287.86	-1.10	-45.95
COC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CN=C1F	REAL250004692659	0	33	-1.0	-46.08	288.01	1.86	-44.22
COC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CN=C1F	REAL250004692659	1	33	-1.0	-46.10	287.94	1.86	-44.24
CC1=CC(Cl)=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692660	0	32	-1.0	-41.42	288.03	3.82	-37.60
CC1=CC(Cl)=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692660	1	32	-1.0	-41.39	288.10	3.83	-37.56
CC1(C2=CC=CC=C2C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692661	0	40	-1.0	-43.44	318.95	6.14	-37.30
CC1(C2=CC=CC=C2C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692661	1	40	-1.0	-43.43	319.02	6.14	-37.29
CC(C)(C)CC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692662	0	44	-1.0	-42.85	299.48	5.03	-37.82
CC(C)(C)CC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692662	1	44	-1.0	-42.84	299.56	5.04	-37.80
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCSCC1	REAL250004692663	0	35	-1.0	-38.33	286.51	3.18	-35.15
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCSCC1	REAL250004692663	1	35	-1.0	-38.39	286.59	3.20	-35.19
O=C(N1CCC(C2=N[N-]N=N2)C1)[C@]12C[C@H]1COC21CCC1	REAL250004692664	0	39	-1.0	-41.94	305.51	3.24	-38.70
O=C(N1CCC(C2=NN=N[N-]2)C1)[C@]12C[C@H]1COC21CCC1	REAL250004692664	1	39	-1.0	-41.96	305.59	3.25	-38.71
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C(C=O)O1	REAL250004692665	0	32	-1.0	-46.59	274.98	2.90	-43.69
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C(C=O)O1	REAL250004692665	1	32	-1.0	-46.62	275.05	2.91	-43.71
O=C(C1=CC2=CNC=CC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692666	0	33	-1.0	-62.28	282.67	2.71	-59.57
O=C(C1=CC2=CNC=CC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692666	1	33	-1.0	-62.32	282.74	2.72	-59.60
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692667	0	37	-1.0	-45.42	311.64	3.74	-41.68
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692667	1	37	-1.0	-45.39	311.72	3.75	-41.64
O=C(C1=CC2=CC=CN2C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692668	0	33	-1.0	-46.71	281.71	6.03	-40.68
O=C(C1=CC2=CC=CN2C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692668	1	33	-1.0	-46.75	281.64	6.01	-40.74
C=CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCC1	REAL250004692669	0	43	-1.0	-41.88	317.13	5.52	-36.36
C=CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCC1	REAL250004692669	1	43	-1.0	-41.87	317.20	5.54	-36.33
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692670	0	36	-1.0	-43.27	308.21	4.13	-39.14
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692670	1	36	-1.0	-43.25	308.29	4.13	-39.12
O=C(C1=CC(Cl)=NC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692671	0	29	-1.0	-41.16	271.81	2.47	-38.69
O=C(C1=CC(Cl)=NC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692671	1	29	-1.0	-41.21	271.74	2.46	-38.75
CC1=C2C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)OC2=CC=C1	REAL250004692672	0	36	-1.0	-41.82	305.26	5.12	-36.70
CC1=C2C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)OC2=CC=C1	REAL250004692672	1	36	-1.0	-41.82	305.33	5.13	-36.69
CC(C)N1C=CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692673	0	39	-1.0	-50.86	322.99	3.91	-46.95
CC(C)N1C=CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692673	1	39	-1.0	-50.85	323.06	3.93	-46.92
O=C(C1=CC2=NC=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692674	0	32	-1.0	-43.69	279.17	2.66	-41.03
O=C(C1=CC2=NC=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692674	1	32	-1.0	-43.72	279.10	2.65	-41.07
CC1=C(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004692675	0	33	-1.0	-43.88	294.58	3.03	-40.85
CC1=C(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004692675	1	33	-1.0	-43.86	294.66	3.04	-40.82
CC1=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004692676	0	35	-1.0	-43.82	299.03	3.69	-40.13
CC1=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004692676	1	35	-1.0	-43.80	299.11	3.70	-40.10
O=C(C=CC1=CN=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692678	0	33	-1.0	-43.71	291.18	3.53	-40.18
O=C(C=CC1=CN=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692678	1	33	-1.0	-43.71	291.26	3.54	-40.17
CCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692679	0	32	-1.0	-43.58	275.61	1.39	-42.19
CCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692679	1	32	-1.0	-43.62	275.54	1.39	-42.23
CC[C@@H]1OCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692680	0	37	-1.0	-41.95	294.34	2.47	-39.48
CC[C@@H]1OCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692680	1	37	-1.0	-41.95	294.41	2.48	-39.47
CC1=CC=CC=C1C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692681	0	39	-1.0	-37.07	311.34	5.61	-31.46
CC1=CC=CC=C1C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692681	1	39	-1.0	-37.09	311.41	5.63	-31.46
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004692682	0	32	-1.0	-41.10	277.15	1.00	-40.10
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004692682	1	32	-1.0	-41.08	277.08	0.98	-40.10
O=C([C@@H]1CSCC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692683	0	32	-1.0	-44.97	276.45	0.24	-44.73
O=C([C@@H]1CSCC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692683	1	32	-1.0	-44.93	276.53	0.24	-44.69
CC(C)(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004692685	0	35	-1.0	-42.32	283.89	3.82	-38.50
CC(C)(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004692685	1	35	-1.0	-42.30	283.97	3.84	-38.46
CN1C(=O)CC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692686	0	34	-1.0	-48.67	279.24	1.68	-46.99
CN1C(=O)CC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692686	1	34	-1.0	-48.72	279.31	1.69	-47.03
O=C(C1CCCCC1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692687	0	36	-1.0	-46.30	285.03	4.21	-42.09
O=C(C1CCCCC1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692687	1	36	-1.0	-46.28	285.10	4.23	-42.05
CC1(C)C(C)(C)C1(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692688	0	42	-1.0	-42.65	306.15	4.70	-37.95
CC1(C)C(C)(C)C1(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692688	1	42	-1.0	-42.64	306.22	4.72	-37.92
CC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004692689	0	35	-1.0	-42.94	287.24	4.06	-38.88
CC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004692689	1	35	-1.0	-42.94	287.17	4.06	-38.88
CC(C)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)COC1	REAL250004692690	0	37	-1.0	-41.57	278.44	2.27	-39.30
CC(C)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)COC1	REAL250004692690	1	37	-1.0	-41.54	278.51	2.28	-39.26
O=C(C=CCl)NCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692691	0	34	-1.0	-50.13	310.55	1.25	-48.88
O=C(C=CCl)NCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692691	1	34	-1.0	-50.12	310.62	1.26	-48.86
O=C(C1=C2C=COC2=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692692	0	32	-1.0	-45.99	274.96	3.09	-42.90
O=C(C1=C2C=COC2=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692692	1	32	-1.0	-45.99	274.89	3.08	-42.91
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCOC1CCCC2	REAL250004692693	0	41	-1.0	-46.32	298.44	3.15	-43.17
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCOC1CCCC2	REAL250004692693	1	41	-1.0	-46.29	298.52	3.17	-43.12
CC1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004692694	0	35	-1.0	-43.69	288.44	3.94	-39.75
CC1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004692694	1	35	-1.0	-43.73	288.51	3.95	-39.78
CC1=NC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CNC2=N1	REAL250004692696	0	35	-1.0	-58.00	302.97	2.69	-55.31
CC1=NC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CNC2=N1	REAL250004692696	1	35	-1.0	-57.97	303.04	2.71	-55.26
O=C(C1CCC2=CNN=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692697	0	34	-1.0	-43.52	275.93	2.23	-41.29
O=C(C1CCC2=CNN=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692697	1	34	-1.0	-43.54	276.00	2.24	-41.30
O=C(CC1CCCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692698	0	40	-1.0	-43.14	305.85	3.29	-39.85
O=C(CC1CCCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692698	1	40	-1.0	-43.17	305.93	3.31	-39.86
C=CCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004692699	0	34	-1.0	-44.31	289.29	2.81	-41.50
C=CCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004692699	1	34	-1.0	-44.28	289.22	2.81	-41.47
CC12CCC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(CC1)CO2	REAL250004692700	0	41	-1.0	-41.19	302.51	2.93	-38.26
CC12CCC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(CC1)CO2	REAL250004692700	1	41	-1.0	-41.20	302.58	2.93	-38.27
CC1CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692701	0	42	-1.0	-42.90	304.31	4.67	-38.23
CC1CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692701	1	42	-1.0	-42.86	304.38	4.69	-38.17
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SN=N1	REAL250004692702	0	34	-1.0	-38.90	292.25	2.29	-36.61
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004692702	1	34	-1.0	-38.90	292.32	2.31	-36.59
CC(C)CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)COC1	REAL250004692703	0	40	-1.0	-42.15	297.89	2.93	-39.22
CC(C)CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)COC1	REAL250004692703	1	40	-1.0	-42.16	297.97	2.93	-39.23
O=C(C1CCCC2=C1NN=C2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692704	0	37	-1.0	-45.55	299.42	2.65	-42.90
O=C(C1CCCC2=C1NN=C2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692704	1	37	-1.0	-45.55	299.49	2.65	-42.90
CC1(C2=CC=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C2)CC1	REAL250004692705	0	40	-1.0	-44.51	316.37	6.05	-38.46
CC1(C2=CC=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C2)CC1	REAL250004692705	1	40	-1.0	-44.49	316.44	6.05	-38.44
CN1C=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004692706	0	32	-1.0	-56.80	276.75	1.32	-55.48
CN1C=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004692706	1	32	-1.0	-56.80	276.83	1.33	-55.47
CC1=NOC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692707	0	35	-1.0	-44.27	299.06	3.74	-40.53
CC1=NOC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692707	1	35	-1.0	-44.26	299.13	3.75	-40.51
O=C(C1=NOC(C2CCC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692708	0	36	-1.0	-40.54	301.98	4.39	-36.15
O=C(C1=NOC(C2CCC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692708	1	36	-1.0	-40.50	302.05	4.40	-36.10
CC1(C)C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004692709	0	42	-1.0	-43.28	323.69	5.41	-37.87
CC1(C)C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004692709	1	42	-1.0	-43.26	323.77	5.43	-37.83
CC1(C)CC2(CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)C2)C1	REAL250004692710	0	43	-1.0	-42.29	334.06	5.93	-36.36
CC1(C)CC2(CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)C2)C1	REAL250004692710	1	43	-1.0	-42.34	334.13	5.93	-36.41
NC1=CC=C(F)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692711	0	32	-1.0	-41.25	272.69	1.83	-39.42
NC1=CC=C(F)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692711	1	32	-1.0	-41.24	272.77	1.85	-39.39
O=C(CC1=CN=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692712	0	31	-1.0	-47.11	270.45	2.79	-44.32
O=C(CC1=CN=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692712	1	31	-1.0	-47.09	270.37	2.77	-44.32
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN=N1	REAL250004692713	0	31	-1.0	-43.66	261.81	1.37	-42.29
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN=N1	REAL250004692713	1	31	-1.0	-43.74	261.88	1.39	-42.35
C[C@@H]1C[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC(C)(C)C1	REAL250004692714	0	45	-1.0	-41.98	336.64	5.68	-36.30
C[C@@H]1C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC(C)(C)C1	REAL250004692714	1	45	-1.0	-42.00	336.71	5.68	-36.32
O=C(C1=CN2C=CN=CC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692715	0	32	-1.0	-44.22	278.37	3.15	-41.07
O=C(C1=CN2C=CN=CC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692715	1	32	-1.0	-44.20	278.29	3.13	-41.07
CC(C)(C)C1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1	REAL250004692716	0	38	-1.0	-46.46	313.32	2.86	-43.60
CC(C)(C)C1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1	REAL250004692716	1	38	-1.0	-46.52	313.39	2.88	-43.64
CC[C@H](C)[C@H](O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692717	0	36	-1.0	-41.94	279.50	1.57	-40.37
CC[C@H](C)[C@H](O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692717	1	36	-1.0	-41.94	279.58	1.58	-40.36
CC(C)CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004692718	0	44	-1.0	-42.79	325.68	5.17	-37.62
CC(C)CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004692718	1	44	-1.0	-42.80	325.76	5.18	-37.62
CC1(C)C2CCC(C2)C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692719	0	43	-1.0	-42.84	311.47	5.49	-37.35
CC1(C)C2CCC(C2)C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692719	1	43	-1.0	-42.88	311.54	5.49	-37.39
O=C(C1=CC=C(F)C(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692720	0	31	-1.0	-44.20	267.27	0.78	-43.42
O=C(C1=CC=C(F)C(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692720	1	31	-1.0	-44.19	267.34	0.79	-43.40
O=C(C1=CC=C(Cl)C(O)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692722	1	31	-1.0	-43.71	277.07	1.28	-42.43
O=C(C1=CC=C(Cl)C(O)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692722	1	31	-1.0	-43.69	277.14	1.28	-42.41
CN1C=CC2=C1C=C(C(=O)N1CCC(C3=N[N-]N=N3)C1)N2	REAL250004692724	0	35	-1.0	-45.29	291.53	3.65	-41.64
CN1C=CC2=C1C=C(C(=O)N1CCC(C3=NN=N[N-]3)C1)N2	REAL250004692724	1	35	-1.0	-45.30	291.60	3.66	-41.64
C[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=NN=N1	REAL250004692726	0	31	-1.0	-43.71	267.84	1.45	-42.26
C[C@@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=NN=N1	REAL250004692726	1	31	-1.0	-43.72	267.77	1.44	-42.28
CNC(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692727	0	33	-1.0	-43.82	280.32	0.10	-43.72
CNC(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692727	1	33	-1.0	-43.83	280.40	0.10	-43.73
COC1=CC=CC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692728	0	37	-1.0	-46.95	308.53	3.81	-43.14
COC1=CC=CC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692728	1	37	-1.0	-46.93	308.60	3.81	-43.12
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC(F)(F)C1	REAL250004692729	0	36	-1.0	-47.65	285.13	3.94	-43.71
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC(F)(F)C1	REAL250004692729	1	36	-1.0	-47.67	285.21	3.94	-43.73
C#CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC=CCC1	REAL250004692730	0	39	-1.0	-45.65	303.04	5.12	-40.53
C#CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC=CCC1	REAL250004692730	1	39	-1.0	-45.69	303.11	5.13	-40.56
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2=CC=CS2)CC1	REAL250004692731	0	34	-1.0	-42.05	298.31	4.92	-37.13
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2=CC=CS2)CC1	REAL250004692731	1	34	-1.0	-42.08	298.38	4.92	-37.16
C=C(F)C1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004692732	0	37	-1.0	-44.47	297.02	4.61	-39.86
C=C(F)C1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004692732	1	37	-1.0	-44.47	297.09	4.63	-39.84
N#CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004692733	0	31	-1.0	-45.51	280.62	4.18	-41.33
N#CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004692733	1	31	-1.0	-45.56	280.69	4.18	-41.38
NC(=O)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004692734	0	33	-1.0	-50.16	282.24	-1.32	-51.48
NC(=O)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004692734	1	33	-1.0	-50.11	282.17	-1.32	-51.43
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CCOCC2)CC1	REAL250004692735	0	41	-1.0	-46.96	312.24	3.36	-43.60
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CCOCC2)CC1	REAL250004692735	1	41	-1.0	-47.03	312.31	3.38	-43.65
O=C(CC(O)C1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692736	0	40	-1.0	-46.00	311.67	3.02	-42.98
O=C(CC(O)C1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692736	1	40	-1.0	-46.03	311.75	3.03	-43.00
NC(=O)C1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692737	0	33	-1.0	-53.13	284.65	-0.47	-53.60
NC(=O)C1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692737	1	33	-1.0	-53.09	284.58	-0.49	-53.58
CC1(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004692738	0	40	-1.0	-45.73	314.31	4.58	-41.15
CC1(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004692738	1	40	-1.0	-45.72	314.38	4.59	-41.13
O=C(C1=CC2=CC=CC=C2C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692739	0	35	-1.0	-45.58	295.87	5.04	-40.54
O=C(C1=CC2=CC=CC=C2C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692739	1	35	-1.0	-45.60	295.80	5.03	-40.57
O=C(CCC1CC(F)(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692740	0	36	-1.0	-44.11	303.69	4.81	-39.30
O=C(CCC1CC(F)(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692740	1	36	-1.0	-44.12	303.76	4.81	-39.31
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1F	REAL250004692741	0	32	-1.0	-42.22	276.51	3.32	-38.90
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1F	REAL250004692741	1	32	-1.0	-42.26	276.43	3.30	-38.96
O=C([C@@H]1[C@H]2CCCO[C@H]21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692742	0	35	-1.0	-41.67	282.15	2.57	-39.10
O=C([C@@H]1[C@H]2CCCO[C@H]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692742	1	35	-1.0	-41.65	282.22	2.58	-39.07
CC1(C)CC1CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692743	0	39	-1.0	-42.78	313.86	5.25	-37.53
CC1(C)CC1CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692743	1	39	-1.0	-42.81	313.93	5.26	-37.55
O=C(COC1=CC=C(F)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692744	0	33	-1.0	-44.12	293.64	2.19	-41.93
O=C(COC1=CC=C(F)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692744	1	33	-1.0	-44.16	293.57	2.19	-41.97
CC1(C)COCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004692745	0	41	-1.0	-47.06	323.13	3.06	-44.00
CC1(C)COCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004692745	1	41	-1.0	-47.04	323.20	3.07	-43.97
CC1(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004692746	0	40	-1.0	-43.51	307.51	2.95	-40.56
CC1(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004692746	1	40	-1.0	-43.52	307.58	2.96	-40.56
O=C(CCCCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692747	0	35	-1.0	-43.50	303.35	4.49	-39.01
O=C(CCCCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692747	1	35	-1.0	-43.52	303.42	4.51	-39.01
O=C([C@H]1C[C@@H](OC(F)F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692748	0	34	-1.0	-44.76	292.87	2.40	-42.36
O=C([C@H]1C[C@@H](OC(F)F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692748	1	34	-1.0	-44.72	292.94	2.40	-42.32
CN1N=CC=C1C(F)(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692749	0	33	-1.0	-40.06	287.69	2.13	-37.93
CN1N=CC=C1C(F)(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692749	1	33	-1.0	-40.08	287.62	2.13	-37.95
CC(C)(C)N1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692750	0	39	-1.0	-40.26	300.92	3.38	-36.88
CC(C)(C)N1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692750	1	39	-1.0	-40.31	300.85	3.36	-36.95
O=C([C@@H]1CCC[C@H]1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692751	0	40	-1.0	-43.09	306.54	5.45	-37.64
O=C([C@@H]1CCC[C@H]1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692751	1	40	-1.0	-43.10	306.61	5.46	-37.64
COC1CCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692752	0	37	-1.0	-42.38	292.34	2.49	-39.89
COC1CCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692752	1	37	-1.0	-42.39	292.41	2.50	-39.89
O=C(C1CC2CCCC21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692753	0	37	-1.0	-42.81	289.79	4.78	-38.03
O=C(C1CC2CCCC21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692753	1	37	-1.0	-42.82	289.86	4.78	-38.04
COC(=O)[C@H]1C[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692754	0	36	-1.0	-50.16	302.20	3.70	-46.46
COC(=O)[C@H]1C[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692754	1	36	-1.0	-50.16	302.27	3.71	-46.45
CCC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004692755	0	32	-1.0	-42.74	283.37	2.89	-39.85
CCC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004692755	1	32	-1.0	-42.78	283.44	2.91	-39.87
O=C(C1=NNC=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692756	0	34	-1.0	-46.04	284.19	2.77	-43.27
O=C(C1=NNC=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692756	1	34	-1.0	-46.04	284.26	2.79	-43.25
O=C(C1CCC2CC2CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692757	0	40	-1.0	-35.56	305.46	5.35	-30.21
O=C(C1CCC2CC2CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692757	1	40	-1.0	-35.57	305.53	5.37	-30.20
O=C(CC1CCC=CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692758	0	40	-1.0	-42.53	306.68	5.45	-37.08
O=C(CC1CCC=CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692758	1	40	-1.0	-42.52	306.76	5.46	-37.06
CC(=O)N1CSC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692759	0	35	-1.0	-51.27	293.81	3.02	-48.25
CC(=O)N1CSC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692759	1	35	-1.0	-51.26	293.88	3.04	-48.22
O=C(C1=CCCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692760	0	35	-1.0	-42.32	283.72	2.40	-39.92
O=C(C1=CCCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692760	1	35	-1.0	-42.33	283.79	2.40	-39.93
CC1(C)CCC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692761	0	40	-1.0	-42.31	312.00	5.06	-37.25
CC1(C)CCC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692761	1	40	-1.0	-42.31	312.08	5.07	-37.24
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCO1	REAL250004692762	0	41	-1.0	-42.00	308.03	2.45	-39.55
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCO1	REAL250004692762	1	41	-1.0	-42.02	308.10	2.47	-39.55
O=C(C=CC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692763	0	33	-1.0	-44.56	284.77	3.48	-41.08
O=C(C=CC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692763	1	33	-1.0	-44.59	284.84	3.48	-41.11
O=C(C1=CC=C(C2CC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692764	0	34	-1.0	-41.36	290.75	4.48	-36.88
O=C(C1=CC=C(C2CC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692764	1	34	-1.0	-41.41	290.82	4.49	-36.92
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C(F)F	REAL250004692765	0	33	-1.0	-44.95	289.10	2.66	-42.29
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C(F)F	REAL250004692765	1	33	-1.0	-44.92	289.17	2.68	-42.24
O=CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004692766	0	29	-1.0	-48.91	256.67	1.50	-47.41
O=CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004692766	1	29	-1.0	-48.89	256.74	1.52	-47.37
O=C(C1=CN=C2SCCN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692767	0	32	-1.0	-44.86	277.85	2.79	-42.07
O=C(C1=CN=C2SCCN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692767	1	32	-1.0	-44.81	277.77	2.78	-42.03
O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692768	0	38	-1.0	-42.84	295.48	5.37	-37.47
O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692768	1	38	-1.0	-42.86	295.56	5.37	-37.49
CC1CC2CC2CC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692769	0	40	-1.0	-41.89	297.83	5.03	-36.86
CC1CC2CC2CC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692769	1	40	-1.0	-41.90	297.90	5.05	-36.85
CCCC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692770	0	39	-1.0	-43.52	313.17	5.77	-37.75
CCCC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692770	1	39	-1.0	-43.57	313.24	5.78	-37.79
CC(=O)N1CSC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692771	0	35	-1.0	-50.14	292.82	3.15	-46.99
CC(=O)N1CSC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692771	1	35	-1.0	-50.16	292.90	3.16	-47.00
CN1C=CC(=O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692772	0	33	-1.0	-64.89	286.57	3.18	-61.71
CN1C=CC(=O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692772	1	33	-1.0	-64.89	286.65	3.18	-61.71
O=C(CC1=NOC(C2CC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692773	0	36	-1.0	-50.08	308.53	4.53	-45.55
O=C(CC1=NOC(C2CC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692773	1	36	-1.0	-50.04	308.61	4.55	-45.49
CCC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN1	REAL250004692774	0	33	-1.0	-45.31	279.24	2.42	-42.89
CCC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN1	REAL250004692774	1	33	-1.0	-45.32	279.31	2.43	-42.89
O=C(C=CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692775	0	34	-1.0	-43.74	289.89	5.23	-38.51
O=C(C=CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692775	1	34	-1.0	-43.79	289.97	5.24	-38.55
O=C(C=CC1=CC=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692776	0	34	-1.0	-44.66	296.31	5.31	-39.35
O=C(C=CC1=CC=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692776	1	34	-1.0	-44.65	296.39	5.31	-39.34
O=C(C1=CC=CC(F)=C1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692777	1	31	-1.0	-46.42	270.38	1.83	-44.59
O=C(C1=CC=CC(F)=C1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692777	1	31	-1.0	-46.44	270.46	1.83	-44.61
COC1=CC(C#N)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692778	0	35	-1.0	-45.89	303.43	4.24	-41.65
COC1=CC(C#N)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692778	1	35	-1.0	-45.92	303.51	4.25	-41.67
COC1=CC(=O)NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692779	0	34	-1.0	-49.03	294.81	0.28	-48.75
COC1=CC(=O)NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692779	1	34	-1.0	-49.08	294.89	0.28	-48.80
CC1=CC=CC(C(=O)C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692780	0	35	-1.0	-38.94	295.01	4.52	-34.42
CC1=CC=CC(C(=O)C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692780	1	35	-1.0	-38.94	295.08	4.54	-34.40
O=C(COC1CCCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692781	0	43	-1.0	-45.26	329.53	5.27	-39.99
O=C(COC1CCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692781	1	43	-1.0	-45.24	329.60	5.28	-39.96
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692782	0	40	-1.0	-42.51	301.17	5.35	-37.16
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692782	1	40	-1.0	-42.54	301.25	5.36	-37.18
COC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCCC1	REAL250004692783	0	43	-1.0	-41.76	305.66	3.35	-38.41
COC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCCC1	REAL250004692783	1	43	-1.0	-41.78	305.74	3.36	-38.42
CC(=O)NC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004692784	0	42	-1.0	-40.70	311.44	2.22	-38.48
CC(=O)NC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004692784	1	42	-1.0	-40.71	311.52	2.23	-38.48
O=C(C1=CC=CC=C1C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692785	0	40	-1.0	-43.72	316.31	6.23	-37.49
O=C(C1=CC=CC=C1C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692785	1	40	-1.0	-43.72	316.39	6.25	-37.47
O=C(C1=CC(F)=CC(F)=C1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692786	1	31	-1.0	-40.80	276.77	1.90	-38.90
CC1(C2=CC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C2)CC1	REAL250004692787	0	40	-1.0	-43.33	316.49	6.04	-37.29
CC1(C2=CC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C2)CC1	REAL250004692787	1	40	-1.0	-43.29	316.57	6.06	-37.23
O=C(C1=CC=C(OC2CC2)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692788	0	38	-1.0	-43.81	310.51	4.51	-39.30
O=C(C1=CC=C(OC2CC2)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692788	1	38	-1.0	-43.80	310.58	4.53	-39.27
O=C(C1=NC=CC2=NC=NC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692789	0	33	-1.0	-41.66	280.77	2.87	-38.79
O=C(C1=NC=CC2=NC=NC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692789	1	33	-1.0	-41.63	280.69	2.85	-38.78
O=C(C1=NC2=CNN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692790	0	32	-1.0	-46.53	275.71	1.37	-45.16
O=C(C1=NC2=CNN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692790	1	32	-1.0	-46.52	275.78	1.38	-45.14
O=C(C(O)C1(O)CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692791	0	39	-1.0	-42.16	297.84	-2.18	-44.34
O=C(C(O)C1(O)CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692791	1	39	-1.0	-42.14	297.91	-2.17	-44.31
O=C(C1=CC=C(CO)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692792	0	33	-1.0	-44.97	282.57	0.05	-44.92
O=C(C1=CC=C(CO)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692792	1	33	-1.0	-44.99	282.49	0.04	-44.95
CC1=NOC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692793	0	32	-1.0	-47.40	277.53	2.76	-44.64
CC1=NOC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692793	1	32	-1.0	-47.38	277.60	2.77	-44.61
CN1N=CC(Cl)=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692794	0	33	-1.0	-46.61	298.34	2.80	-43.81
CN1N=CC(Cl)=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692794	1	33	-1.0	-46.62	298.42	2.81	-43.81
O=C(C1=CN2CCOCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692795	0	36	-1.0	-46.56	292.49	2.54	-44.02
O=C(C1=CN2CCOCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692795	1	36	-1.0	-46.52	292.56	2.55	-43.97
CCN1C(=O)NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692796	0	34	-1.0	-47.26	281.74	1.27	-45.99
CCN1C(=O)NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692796	1	34	-1.0	-47.23	281.82	1.28	-45.95
CNC1=NC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692797	0	34	-1.0	-42.83	283.00	2.13	-40.70
CNC1=NC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692797	1	34	-1.0	-42.82	283.07	2.13	-40.69
COC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004692798	0	34	-1.0	-45.92	282.16	2.06	-43.86
COC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004692798	1	34	-1.0	-45.91	282.24	2.07	-43.84
O=C(CC1CCC2CC2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692799	0	40	-1.0	-43.21	308.26	5.63	-37.58
O=C(CC1CCC2CC2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692799	1	40	-1.0	-43.23	308.34	5.64	-37.59
CC1=NSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692800	0	29	-1.0	-40.52	259.45	2.01	-38.51
CC1=NSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692800	1	29	-1.0	-40.54	259.53	2.02	-38.52
CC(C)C(O)C(F)(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692801	0	36	-1.0	-39.37	294.42	1.05	-38.32
CC(C)C(O)C(F)(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692801	1	36	-1.0	-39.33	294.49	1.06	-38.27
C#CC1(O)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692802	0	33	-1.0	-44.77	285.18	0.74	-44.03
C#CC1(O)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692802	1	33	-1.0	-44.76	285.26	0.76	-44.00
O=C(C1=C2C=CC=CN2C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692803	0	33	-1.0	-51.04	281.27	5.71	-45.33
O=C(C1=C2C=CC=CN2C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692803	1	33	-1.0	-51.00	281.20	5.71	-45.29
CC1=CC=CN2N=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C12	REAL250004692804	0	36	-1.0	-46.47	305.06	4.51	-41.96
CC1=CC=CN2N=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C12	REAL250004692804	1	36	-1.0	-46.46	304.99	4.49	-41.97
CN1N=CC2=NC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C21	REAL250004692805	0	35	-1.0	-44.00	294.08	1.63	-42.37
CN1N=CC2=NC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C21	REAL250004692805	1	35	-1.0	-43.96	294.01	1.62	-42.34
CC1(C2=NC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=NO2)CC1	REAL250004692807	0	35	-1.0	-42.88	300.60	1.86	-41.02
CC1(C2=NC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=NO2)CC1	REAL250004692807	1	35	-1.0	-42.89	300.53	1.85	-41.04
CCOCCOCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692808	0	40	-1.0	-43.46	331.71	2.06	-41.40
CCOCCOCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692808	1	40	-1.0	-43.49	331.79	2.06	-41.43
CC1(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004692809	0	41	-1.0	-46.63	320.47	2.81	-43.82
CC1(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004692809	1	41	-1.0	-46.66	320.54	2.82	-43.84
O=C([C@@H]1C[C@H]1C1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692810	0	38	-1.0	-41.82	306.56	3.63	-38.19
O=C([C@@H]1C[C@H]1C1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692810	1	38	-1.0	-41.87	306.63	3.64	-38.23
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCNC(=O)C1	REAL250004692811	0	37	-1.0	-52.01	283.63	0.08	-51.93
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCNC(=O)C1	REAL250004692811	1	37	-1.0	-52.03	283.70	0.10	-51.93
CC1=CSC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692812	0	33	-1.0	-44.20	292.58	4.56	-39.64
CC1=CSC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692812	1	33	-1.0	-44.21	292.66	4.56	-39.65
CC(=O)N[C@@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)(C)C	REAL250004692813	0	42	-1.0	-40.81	319.22	2.10	-38.71
CC(=O)N[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)(C)C	REAL250004692813	1	42	-1.0	-40.85	319.29	2.12	-38.73
O=C(C#CC1CCCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692814	0	36	-1.0	-41.83	302.68	3.31	-38.52
O=C(C#CC1CCCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692814	1	36	-1.0	-41.84	302.75	3.33	-38.51
O=C(CC1CC(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692816	0	33	-1.0	-46.79	275.14	3.92	-42.87
O=C(CC1CC(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692816	1	33	-1.0	-46.78	275.22	3.93	-42.85
O=C(C1CC2(CC2(F)F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692817	0	34	-1.0	-42.54	292.88	4.59	-37.95
O=C(C1CC2(CC2(F)F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692817	1	34	-1.0	-42.55	292.95	4.59	-37.96
O=C(CSC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692818	0	33	-1.0	-44.35	297.40	3.68	-40.67
O=C(CSC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692818	1	33	-1.0	-44.38	297.33	3.66	-40.72
O=C(C1=CN2N=CN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692819	0	32	-1.0	-43.31	282.29	4.38	-38.93
O=C(C1=CN2N=CN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692819	1	32	-1.0	-43.25	282.22	4.37	-38.88
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)NC(C=O)=C1	REAL250004692820	0	33	-1.0	-44.80	279.94	2.24	-42.56
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)NC(C=O)=C1	REAL250004692820	1	33	-1.0	-44.84	280.01	2.25	-42.59
O=C(C1CCS1(=O)=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692821	0	30	-1.0	-51.81	265.14	-1.02	-52.83
O=C(C1CCS1(=O)=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692821	1	30	-1.0	-51.84	265.21	-1.01	-52.85
O=C(CC(O)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692822	0	34	-1.0	-46.38	283.66	1.68	-44.70
O=C(CC(O)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692822	1	34	-1.0	-46.43	283.73	1.68	-44.75
O=C(C1=C2NCCCN2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692823	0	36	-1.0	-46.51	290.40	1.26	-45.25
O=C(C1=C2NCCCN2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692823	1	36	-1.0	-46.53	290.33	1.26	-45.27
CC1=NSC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1N	REAL250004692824	0	31	-1.0	-41.19	268.46	0.13	-41.06
CC1=NSC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1N	REAL250004692824	1	31	-1.0	-41.17	268.53	0.14	-41.03
O=C(C1=CC=CC=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692825	0	37	-1.0	-44.62	300.23	5.73	-38.89
O=C(C1=CC=CC=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692825	1	37	-1.0	-44.60	300.31	5.73	-38.87
O=C(C=CC1=NC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692826	0	30	-1.0	-42.47	277.51	2.58	-39.89
O=C(C=CC1=NC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692826	1	30	-1.0	-42.44	277.59	2.59	-39.85
COC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004692827	0	37	-1.0	-44.41	299.49	3.62	-40.79
COC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004692827	1	37	-1.0	-44.42	299.57	3.62	-40.80
COC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004692828	0	31	-1.0	-48.29	270.86	3.03	-45.26
COC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004692828	1	31	-1.0	-48.34	270.94	3.03	-45.31
O=C(C1C(F)(F)C12CCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692829	0	34	-1.0	-42.80	288.79	4.61	-38.19
O=C(C1C(F)(F)C12CCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692829	1	34	-1.0	-42.79	288.86	4.63	-38.16
COCC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004692830	0	43	-1.0	-41.65	330.21	4.05	-37.60
COCC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004692830	1	43	-1.0	-41.63	330.28	4.06	-37.57
O=C(C1=CC=CC(CCl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692831	0	33	-1.0	-43.96	288.59	4.84	-39.12
O=C(C1=CC=CC(CCl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692831	1	33	-1.0	-43.96	288.66	4.86	-39.10
N#CC1=C(N)N(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004692832	0	33	-1.0	-49.64	296.87	1.43	-48.21
N#CC1=C(N)N(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004692832	1	33	-1.0	-49.63	296.80	1.41	-48.22
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC=CC1	REAL250004692833	0	32	-1.0	-39.58	268.08	3.17	-36.41
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC=CC1	REAL250004692833	1	32	-1.0	-39.55	268.15	3.18	-36.37
C#CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCO1	REAL250004692834	0	39	-1.0	-46.31	301.10	4.14	-42.17
C#CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCO1	REAL250004692834	1	39	-1.0	-46.31	301.17	4.16	-42.15
CCCC(C(=O)OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692835	0	38	-1.0	-47.74	315.09	3.71	-44.03
CCCC(C(=O)OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692835	1	38	-1.0	-47.71	315.17	3.73	-43.98
O=C(CCC[N+](=O)[O-])N1CCC(C2=N[N-]N=N2)C1	REAL250004692836	0	31	-1.0	-49.50	271.31	2.97	-46.53
O=C(CCC[N+](=O)[O-])N1CCC(C2=NN=N[N-]2)C1	REAL250004692836	1	31	-1.0	-49.53	271.38	2.97	-46.56
C[C@H](CC1CCCCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692837	0	45	-1.0	-42.31	335.02	5.99	-36.32
C[C@H](CC1CCCCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692837	1	45	-1.0	-42.36	335.09	6.01	-36.35
CC1=CC(COCC(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004692838	0	36	-1.0	-47.87	311.40	3.36	-44.51
CC1=CC(COCC(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004692838	1	36	-1.0	-47.86	311.47	3.36	-44.50
CCCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004692839	0	39	-1.0	-45.96	316.15	3.63	-42.33
CCCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004692839	1	39	-1.0	-45.94	316.22	3.64	-42.30
CCCN1N=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004692840	0	39	-1.0	-43.73	314.64	3.53	-40.20
CCCN1N=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004692840	1	39	-1.0	-43.72	314.71	3.54	-40.18
O=C(C#CC1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692841	0	38	-1.0	-41.51	311.74	5.70	-35.81
O=C(C#CC1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692841	1	38	-1.0	-41.53	311.81	5.71	-35.82
O=C(C1=NNC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004692842	0	27	-1.0	-45.59	250.96	1.17	-44.42
O=C(C1=NNC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004692842	1	27	-1.0	-45.61	251.03	1.18	-44.43
O=C(C(O)C1(O)CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692843	0	35	-1.0	-41.78	278.75	-2.00	-43.78
O=C(C(O)C1(O)CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692843	1	35	-1.0	-41.79	278.82	-1.98	-43.77
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(CO)CCCO1	REAL250004692844	0	35	-1.0	-43.52	275.00	-0.88	-44.40
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(CO)CCCO1	REAL250004692844	1	35	-1.0	-43.54	275.08	-0.87	-44.41
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(CO)CCC1	REAL250004692846	0	34	-1.0	-47.51	270.15	-0.13	-47.64
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(CO)CCC1	REAL250004692846	1	34	-1.0	-47.54	270.22	-0.12	-47.66
CC(O)C(F)(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692847	0	30	-1.0	-39.77	258.86	-0.24	-40.01
CC(O)C(F)(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692847	1	30	-1.0	-39.75	258.94	-0.24	-39.99
CC(CN1C=CN=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692848	0	36	-1.0	-38.46	298.23	4.71	-33.75
CC(CN1C=CN=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692848	1	36	-1.0	-38.46	298.30	4.72	-33.74
O=C(N1CC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692849	0	36	-1.0	-43.72	290.69	4.68	-39.04
O=C(N1CC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692849	1	36	-1.0	-43.71	290.76	4.69	-39.02
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCO1	REAL250004692850	0	40	-1.0	-47.62	298.35	3.00	-44.62
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCO1	REAL250004692850	1	40	-1.0	-47.61	298.43	3.00	-44.61
CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004692851	0	38	-1.0	-43.12	296.80	4.00	-39.12
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004692851	1	38	-1.0	-43.12	296.88	4.01	-39.11
O=C(C1=CC=CC2=CC=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692852	0	33	-1.0	-51.78	287.80	3.59	-48.19
O=C(C1=CC=CC2=CC=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692852	1	33	-1.0	-51.77	287.73	3.58	-48.19
COC(=O)C1(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692853	0	39	-1.0	-43.55	311.76	3.88	-39.67
COC(=O)C1(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692853	1	39	-1.0	-43.63	311.84	3.88	-39.75
O=C(C1=COC2=C1COC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692854	0	32	-1.0	-45.98	269.57	1.17	-44.81
O=C(C1=COC2=C1COC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692854	1	32	-1.0	-45.99	269.65	1.17	-44.82
CC(C)N1C=NN=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692855	0	38	-1.0	-52.71	316.61	4.92	-47.79
CC(C)N1C=NN=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692855	1	38	-1.0	-52.70	316.68	4.94	-47.76
C=CCC1=CC=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692856	0	37	-1.0	-42.83	305.95	5.66	-37.17
C=CCC1=CC=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692856	1	37	-1.0	-42.88	306.02	5.67	-37.21
CC1(C)C2CCC1(C(=O)N1CCC(C3=N[N-]N=N3)C1)CC2	REAL250004692857	0	43	-1.0	-42.69	306.48	4.97	-37.72
CC1(C)C2CCC1(C(=O)N1CCC(C3=NN=N[N-]3)C1)CC2	REAL250004692857	1	43	-1.0	-42.69	306.55	4.98	-37.71
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CCCO2)CCC1	REAL250004692858	0	41	-1.0	-40.97	311.91	3.51	-37.46
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CCCO2)CCC1	REAL250004692858	1	41	-1.0	-40.95	311.98	3.52	-37.43
O=C(C1=CC=C(C2CCC2)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692859	0	39	-1.0	-44.04	310.67	4.34	-39.70
O=C(C1=CC=C(C2CCC2)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692859	1	39	-1.0	-44.05	310.74	4.35	-39.70
N#CC1=CN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004692860	0	31	-1.0	-52.92	282.25	2.63	-50.29
N#CC1=CN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004692860	1	31	-1.0	-52.93	282.18	2.63	-50.30
O=C(CCC1=CON=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692861	0	32	-1.0	-44.51	277.19	2.98	-41.53
O=C(CCC1=CON=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692861	1	32	-1.0	-44.47	277.11	2.97	-41.50
CC1=CC(C2CC2)=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692862	0	39	-1.0	-41.83	317.10	4.55	-37.28
CC1=CC(C2CC2)=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692862	1	39	-1.0	-41.82	317.17	4.56	-37.26
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004692863	0	33	-1.0	-46.00	278.06	2.47	-43.53
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004692863	1	33	-1.0	-46.01	278.13	2.48	-43.53
O=C(C1C2CCOCC21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692864	0	35	-1.0	-45.67	274.28	4.02	-41.65
O=C(C1C2CCOCC21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692864	1	35	-1.0	-45.71	274.36	4.03	-41.68
O=C([C@@H]1C[C@H]1C1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692865	0	36	-1.0	-44.39	303.01	4.33	-40.06
O=C([C@@H]1C[C@H]1C1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692865	1	36	-1.0	-44.42	303.09	4.33	-40.09
CC1=CC=C(C(C)CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692866	0	42	-1.0	-42.27	336.97	6.68	-35.59
CC1=CC=C(C(C)CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692866	1	42	-1.0	-42.30	337.04	6.69	-35.61
O=C(N1CCC(C2=N[N-]N=N2)C1)C(F)(F)CC1CC1	REAL250004692867	0	33	-1.0	-37.12	281.12	4.03	-33.09
O=C(N1CCC(C2=NN=N[N-]2)C1)C(F)(F)CC1CC1	REAL250004692867	1	33	-1.0	-37.15	281.19	4.04	-33.11
O=C(C#CC1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692868	0	33	-1.0	-42.41	284.86	2.71	-39.70
O=C(C#CC1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692868	1	33	-1.0	-42.45	284.93	2.73	-39.72
COC1=NOC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692869	0	33	-1.0	-48.98	288.66	0.36	-48.62
COC1=NOC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692869	1	33	-1.0	-48.96	288.74	0.38	-48.58
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C(C)O1	REAL250004692870	0	36	-1.0	-42.70	294.77	4.09	-38.61
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C(C)O1	REAL250004692870	1	36	-1.0	-42.70	294.84	4.10	-38.60
CN1N=NC2=CC=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C21	REAL250004692871	0	35	-1.0	-44.23	292.12	2.03	-42.20
CN1N=NC2=CC=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C21	REAL250004692871	1	35	-1.0	-44.22	292.05	2.02	-42.20
O=C(C1=CC=C(Cl)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692872	0	28	-1.0	-40.28	254.79	2.36	-37.92
O=C(C1=CC=C(Cl)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692872	1	28	-1.0	-40.28	254.86	2.36	-37.92
CC1=C(C)NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692873	0	34	-1.0	-44.13	279.20	3.12	-41.01
CC1=C(C)NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692873	1	34	-1.0	-44.18	279.27	3.14	-41.04
CCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004692874	0	36	-1.0	-42.30	296.38	4.12	-38.18
CCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004692874	1	36	-1.0	-42.28	296.45	4.13	-38.15
CCC(F)(F)C(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692875	0	38	-1.0	-49.02	291.70	3.77	-45.25
CCC(F)(F)C(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692875	1	38	-1.0	-49.01	291.77	3.78	-45.23
CC1OCCC1(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692876	0	34	-1.0	-40.44	275.09	1.65	-38.79
CC1OCCC1(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692876	1	34	-1.0	-40.43	275.17	1.66	-38.77
CN1C=CC([C@@H]2C[C@H]2C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692877	0	37	-1.0	-49.80	312.93	3.84	-45.96
CN1C=CC([C@@H]2C[C@H]2C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692877	1	37	-1.0	-49.80	313.01	3.85	-45.95
O=C(C1CCCC2=C1NC=N2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692878	0	37	-1.0	-45.80	299.77	3.75	-42.05
O=C(C1CCCC2=C1NC=N2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692878	1	37	-1.0	-45.77	299.84	3.76	-42.01
O=C(C1CCN2N=CN=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692879	0	36	-1.0	-44.74	296.32	3.96	-40.78
O=C(C1CCN2N=CN=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692879	1	36	-1.0	-44.78	296.39	3.97	-40.81
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCOC1	REAL250004692880	0	41	-1.0	-46.11	320.05	2.58	-43.53
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCOC1	REAL250004692880	1	41	-1.0	-46.11	320.12	2.59	-43.52
CN1C=CC2=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CC=C21	REAL250004692881	0	37	-1.0	-46.49	303.68	5.31	-41.18
CN1C=CC2=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CC=C21	REAL250004692881	1	37	-1.0	-46.49	303.76	5.32	-41.17
CCC(C)(C)CCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692882	0	44	-1.0	-42.78	333.17	5.53	-37.25
CCC(C)(C)CCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692882	1	44	-1.0	-42.76	333.24	5.54	-37.22
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004692883	0	40	-1.0	-43.49	329.42	6.75	-36.74
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004692883	1	40	-1.0	-43.52	329.49	6.78	-36.74
CCCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004692884	0	39	-1.0	-42.00	317.88	4.90	-37.10
CCCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004692884	1	39	-1.0	-41.99	317.95	4.91	-37.08
CN1C=CC2=CC=NC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C21	REAL250004692885	0	36	-1.0	-45.24	304.74	3.57	-41.67
CN1C=CC2=CC=NC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C21	REAL250004692885	1	36	-1.0	-45.26	304.66	3.56	-41.70
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)OC=N1	REAL250004692886	0	32	-1.0	-41.91	271.60	0.13	-41.78
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)OC=N1	REAL250004692886	1	32	-1.0	-41.97	271.67	0.14	-41.83
O=C(C1=C(C2CCC2)OC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692887	0	36	-1.0	-42.96	297.78	2.22	-40.74
O=C(C1=C(C2CCC2)OC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692887	1	36	-1.0	-42.99	297.70	2.20	-40.79
O=C(C1=CCCS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692888	0	29	-1.0	-42.54	251.98	3.00	-39.54
O=C(C1=CCCS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692888	1	29	-1.0	-42.53	252.06	3.00	-39.53
O=C(C1=CC2=NC=CC=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692889	0	34	-1.0	-44.50	286.45	2.10	-42.40
O=C(C1=CC2=NC=CC=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692889	1	34	-1.0	-44.49	286.37	2.08	-42.41
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=CS1	REAL250004692890	0	29	-1.0	-43.09	257.06	2.26	-40.83
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=CS1	REAL250004692890	1	29	-1.0	-43.09	256.99	2.24	-40.85
CC1(C)CC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692891	0	39	-1.0	-42.71	294.72	4.23	-38.48
CC1(C)CC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692891	1	39	-1.0	-42.71	294.79	4.25	-38.46
CC(C)C1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)N=C1	REAL250004692892	0	39	-1.0	-40.84	324.31	3.67	-37.17
CC(C)C1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)N=C1	REAL250004692892	1	39	-1.0	-40.83	324.24	3.65	-37.18
O=C(C1=CSC2=NC=CN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692893	0	30	-1.0	-43.79	277.10	3.51	-40.28
O=C(C1=CSC2=NC=CN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692893	1	30	-1.0	-43.81	277.02	3.51	-40.30
CSC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004692894	0	36	-1.0	-42.90	292.39	3.86	-39.04
CSC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004692894	1	36	-1.0	-42.91	292.47	3.88	-39.03
NC(=O)C1=CN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004692895	0	32	-1.0	-40.76	281.58	-2.29	-43.05
NC(=O)C1=CN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004692895	1	32	-1.0	-40.79	281.51	-2.30	-43.09
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=N1	REAL250004692896	0	35	-1.0	-42.79	288.31	3.06	-39.73
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=N1	REAL250004692896	1	35	-1.0	-42.78	288.38	3.07	-39.71
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=C(F)C=C1	REAL250004692897	0	36	-1.0	-43.89	303.24	5.22	-38.67
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=C(F)C=C1	REAL250004692897	1	36	-1.0	-43.93	303.32	5.23	-38.70
O=C(C1CCCC2=NC=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692898	0	36	-1.0	-44.10	294.73	4.01	-40.09
O=C(C1CCCC2=NC=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692898	1	36	-1.0	-44.09	294.80	4.02	-40.07
NC1=NN2C=CC=CC2=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692899	0	35	-1.0	-47.38	303.06	2.64	-44.74
NC1=NN2C=CC=CC2=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692899	1	35	-1.0	-47.38	302.98	2.63	-44.75
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCC(CC1=O)C2	REAL250004692900	0	36	-1.0	-49.73	282.06	3.35	-46.38
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC(CC1=O)C2	REAL250004692900	1	36	-1.0	-49.74	282.14	3.36	-46.38
O=C(CC1(O)CCCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692901	0	38	-1.0	-44.27	296.85	0.95	-43.32
O=C(CC1(O)CCCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692901	1	38	-1.0	-44.28	296.92	0.96	-43.32
N#CC1=CNN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692902	0	28	-1.0	-51.88	256.23	1.13	-50.75
N#CC1=CNN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692902	1	28	-1.0	-51.92	256.31	1.14	-50.78
O=C(C=CC1=COC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692903	0	30	-1.0	-45.83	267.71	0.05	-45.78
O=C(C=CC1=COC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692903	1	30	-1.0	-45.86	267.78	0.06	-45.80
O=C(CCC1=NNC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692904	0	33	-1.0	-44.96	281.99	1.93	-43.03
O=C(CCC1=NNC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692904	1	33	-1.0	-44.97	282.06	1.94	-43.03
CN1C=CN=C1C(F)(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692905	0	33	-1.0	-46.58	286.29	3.53	-43.05
CN1C=CN=C1C(F)(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692905	1	33	-1.0	-46.56	286.21	3.51	-43.05
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004692906	0	38	-1.0	-42.76	297.74	1.64	-41.12
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004692906	1	38	-1.0	-42.73	297.81	1.65	-41.08
CC1(C)C2CCC1(C(=O)N1CCC(C3=N[N-]N=N3)C1)CC2	REAL250004692907	0	43	-1.0	-42.69	306.48	4.97	-37.72
CC1(C)C2CCC1(C(=O)N1CCC(C3=NN=N[N-]3)C1)CC2	REAL250004692907	1	43	-1.0	-42.69	306.55	4.98	-37.71
CCC1=CNC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692908	0	34	-1.0	-48.77	277.80	2.96	-45.81
CCC1=CNC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692908	1	34	-1.0	-48.76	277.87	2.98	-45.78
C#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004692909	0	35	-1.0	-41.62	280.68	4.19	-37.43
C#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004692909	1	35	-1.0	-41.64	280.75	4.19	-37.45
CN1C=CC(C(C)(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692910	0	39	-1.0	-52.38	307.38	3.25	-49.13
CN1C=CC(C(C)(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692910	1	39	-1.0	-52.38	307.31	3.23	-49.15
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC(C#N)C1	REAL250004692911	0	34	-1.0	-44.69	276.09	3.26	-41.43
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC(C#N)C1	REAL250004692911	1	34	-1.0	-44.69	276.16	3.27	-41.42
O=C(CC1(O)CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692912	0	35	-1.0	-44.11	281.26	-0.33	-44.44
O=C(CC1(O)CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692912	1	35	-1.0	-44.14	281.33	-0.32	-44.46
CN(C)C(=O)C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692913	0	34	-1.0	-43.28	288.20	1.80	-41.48
CN(C)C(=O)C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692913	1	34	-1.0	-43.24	288.27	1.81	-41.43
O=C(C=CC(=O)N1CCC(C2=N[N-]N=N2)C1)NC1CC1	REAL250004692914	0	35	-1.0	-42.97	303.48	1.60	-41.37
O=C(C=CC(=O)N1CCC(C2=NN=N[N-]2)C1)NC1CC1	REAL250004692914	1	35	-1.0	-42.99	303.55	1.61	-41.38
CC1=CN(C(C)C(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004692915	0	36	-1.0	-39.43	300.63	3.12	-36.31
CC1=CN(C(C)C(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004692915	1	36	-1.0	-39.43	300.56	3.12	-36.31
O=C(C=CC1=CC=C(F)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692916	0	33	-1.0	-45.05	291.19	3.42	-41.63
O=C(C=CC1=CC=C(F)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692916	1	33	-1.0	-45.02	291.26	3.43	-41.59
O=C(COC1=NOC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692917	0	30	-1.0	-46.88	267.61	0.81	-46.07
O=C(COC1=NOC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692917	1	30	-1.0	-46.88	267.54	0.80	-46.08
O=C(C1=CC2=NC=NN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692919	0	32	-1.0	-44.14	282.39	4.37	-39.77
O=C(C1=CC2=NC=NN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692919	1	32	-1.0	-44.15	282.32	4.36	-39.79
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(N2C=CN=N2)CC1	REAL250004692920	0	33	-1.0	-40.11	285.19	1.79	-38.32
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(N2C=CN=N2)CC1	REAL250004692920	1	33	-1.0	-40.12	285.11	1.77	-38.35
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCC(CC1)CC2	REAL250004692921	0	40	-1.0	-42.62	290.38	4.56	-38.06
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC(CC1)CC2	REAL250004692921	1	40	-1.0	-42.60	290.45	4.56	-38.04
O=C([C@@H]1CC[C@H]2C[C@@H]1CO2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692922	0	38	-1.0	-44.42	287.92	2.71	-41.71
O=C([C@@H]1CC[C@H]2C[C@@H]1CO2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692922	1	38	-1.0	-44.39	287.99	2.72	-41.67
CN1N=CC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)N=CN=C21	REAL250004692923	0	34	-1.0	-41.43	291.77	3.39	-38.04
CN1N=CC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)N=CN=C21	REAL250004692923	1	34	-1.0	-41.44	291.70	3.39	-38.05
O=C(CC1(CO)CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692924	0	37	-1.0	-41.95	294.00	0.94	-41.01
O=C(CC1(CO)CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692924	1	37	-1.0	-41.94	294.08	0.95	-40.99
CC1=CC=C(Cl)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692925	0	33	-1.0	-43.80	289.80	4.88	-38.92
CC1=CC=C(Cl)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692925	1	33	-1.0	-43.76	289.88	4.88	-38.88
CCC(CCOC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692926	0	39	-1.0	-45.24	305.11	2.44	-42.80
CCC(CCOC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692926	1	39	-1.0	-45.24	305.19	2.45	-42.79
CC1=NC(N)=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692927	0	33	-1.0	-41.76	277.43	1.63	-40.13
CC1=NC(N)=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692927	1	33	-1.0	-41.74	277.51	1.64	-40.10
O=C(C1=CC=C(F)C(O)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692928	1	31	-1.0	-46.11	276.85	1.00	-45.11
O=C(C1=CC=C(F)C(O)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692928	1	31	-1.0	-46.13	276.92	1.01	-45.12
O=C(C1=COC2=CC=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692929	0	34	-1.0	-41.85	290.36	3.97	-37.88
O=C(C1=COC2=CC=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692929	1	34	-1.0	-41.85	290.43	3.98	-37.87
CN1N=CC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692930	0	33	-1.0	-48.14	280.97	2.28	-45.86
CN1N=CC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692930	1	33	-1.0	-48.10	281.04	2.28	-45.82
CC1(C#CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004692931	0	36	-1.0	-43.46	304.84	3.29	-40.17
CC1(C#CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004692931	1	36	-1.0	-43.47	304.92	3.29	-40.18
O=C(C1CSC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692932	0	29	-1.0	-49.29	260.98	-0.57	-49.86
O=C(C1CSC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692932	1	29	-1.0	-49.34	261.06	-0.56	-49.90
NC(=O)C1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1	REAL250004692933	0	31	-1.0	-48.41	273.37	-2.68	-51.09
NC(=O)C1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1	REAL250004692933	1	31	-1.0	-48.41	273.44	-2.67	-51.08
CC(C)C(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=NN=C1	REAL250004692934	0	38	-1.0	-46.63	313.07	6.22	-40.41
CC(C)C(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=NN=C1	REAL250004692934	1	38	-1.0	-46.65	313.00	6.22	-40.43
CC1(C)C(O)CC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692935	0	40	-1.0	-45.66	315.01	1.59	-44.07
CC1(C)C(O)CC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692935	1	40	-1.0	-45.70	315.09	1.60	-44.10
O=C(C1=CC2(C1)CCOC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692936	0	36	-1.0	-43.24	292.94	2.71	-40.53
O=C(C1=CC2(C1)CCOC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692936	1	36	-1.0	-43.25	293.02	2.72	-40.53
O=C(C1=CC=NN1CCF)N1CCC(C2=NN=N[N-]2)C1	REAL250004692937	0	33	-1.0	-41.74	278.43	2.46	-39.28
O=C(C1=CC=NN1CCF)N1CCC(C2=N[N-]N=N2)C1	REAL250004692937	1	33	-1.0	-41.69	278.36	2.44	-39.25
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=CS1	REAL250004692938	0	32	-1.0	-43.21	278.58	3.03	-40.18
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=CS1	REAL250004692938	1	32	-1.0	-43.17	278.50	3.02	-40.15
O=C(C1=CN=C2SC=CN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004692939	0	30	-1.0	-46.03	267.73	3.19	-42.84
O=C(C1=CN=C2SC=CN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004692939	1	30	-1.0	-46.02	267.66	3.17	-42.85
CC1=NC=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692940	0	35	-1.0	-43.45	308.83	3.51	-39.94
CC1=NC=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692940	1	35	-1.0	-43.46	308.91	3.52	-39.94
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC2=CC=CC=C2C1	REAL250004692941	0	40	-1.0	-36.61	312.44	5.87	-30.74
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC2=CC=CC=C2C1	REAL250004692941	1	40	-1.0	-36.64	312.51	5.87	-30.77
CCCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692942	0	36	-1.0	-45.42	301.55	3.61	-41.81
CCCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692942	1	36	-1.0	-45.45	301.48	3.61	-41.84
O=C(C1=NC(F)=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004692943	0	29	-1.0	-42.42	268.69	3.20	-39.22
O=C(C1=NC(F)=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004692943	1	29	-1.0	-42.45	268.61	3.20	-39.25
O=C(CN1N=CC2=NC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004692944	0	35	-1.0	-51.46	304.15	2.43	-49.03
O=C(CN1N=CC2=NC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004692944	1	35	-1.0	-51.44	304.07	2.42	-49.02
CCC(C)N1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692945	0	39	-1.0	-41.85	310.24	3.64	-38.21
CCC(C)N1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692945	1	39	-1.0	-41.86	310.17	3.62	-38.24
C[C@H](CC(F)(F)F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692946	0	32	-1.0	-40.00	271.04	3.18	-36.82
C[C@H](CC(F)(F)F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692946	1	32	-1.0	-40.02	271.12	3.19	-36.83
CCN1C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692947	0	34	-1.0	-43.46	275.77	4.02	-39.44
CCN1C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692947	1	34	-1.0	-43.50	275.85	4.03	-39.47
CC1=C(O)C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004692948	0	37	-1.0	-43.41	299.19	2.12	-41.29
CC1=C(O)C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004692948	1	37	-1.0	-43.41	299.26	2.13	-41.28
CC(C)(CC1=NNN=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692949	0	38	-1.0	-42.59	296.50	1.23	-41.36
CC(C)(CC1=NNN=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692949	1	38	-1.0	-42.58	296.57	1.23	-41.35
CC(=CN1C=CN=N1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692950	0	33	-1.0	-44.39	285.32	2.44	-41.95
CC(=CN1C=CN=N1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692950	1	33	-1.0	-44.39	285.39	2.46	-41.93
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(CC(F)F)CCC1	REAL250004692951	0	36	-1.0	-43.66	288.66	3.98	-39.68
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(CC(F)F)CCC1	REAL250004692951	1	36	-1.0	-43.72	288.73	3.99	-39.73
O=C(C(F)=CC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692952	0	31	-1.0	-38.92	267.57	3.84	-35.08
O=C(C(F)=CC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692952	1	31	-1.0	-38.93	267.65	3.86	-35.07
O=C([C@@H]1C[C@@H]2[C@H](C1)C2(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004692953	0	34	-1.0	-42.09	280.25	4.27	-37.82
O=C([C@@H]1C[C@@H]2[C@H](C1)C2(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004692953	1	34	-1.0	-42.14	280.33	4.28	-37.86
O=C(C1=CC2=C(CCCC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692954	0	37	-1.0	-41.93	300.82	4.76	-37.17
O=C(C1=CC2=C(CCCC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692954	1	37	-1.0	-41.91	300.89	4.76	-37.15
CC1=CC=C2C(C(=O)N3CCC(C4=N[N-]N=N4)C3)=CNC2=C1	REAL250004692955	0	37	-1.0	-50.81	303.87	4.32	-46.49
CC1=CC=C2C(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CNC2=C1	REAL250004692955	1	37	-1.0	-50.75	303.94	4.32	-46.43
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)C=N1	REAL250004692956	0	33	-1.0	-43.19	282.80	3.65	-39.54
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)C=N1	REAL250004692956	1	33	-1.0	-43.21	282.87	3.66	-39.55
COC1=NNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692957	0	31	-1.0	-40.53	266.03	-1.68	-42.21
COC1=NNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692957	1	31	-1.0	-40.52	266.10	-1.68	-42.20
CC1CC(=O)NC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692958	0	34	-1.0	-48.99	274.44	-0.13	-49.12
CC1CC(=O)NC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692958	1	34	-1.0	-49.02	274.51	-0.11	-49.13
CCC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1=O	REAL250004692959	0	41	-1.0	-37.39	321.00	4.64	-32.75
CCC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1=O	REAL250004692959	1	41	-1.0	-37.39	321.08	4.66	-32.73
COCC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692960	0	33	-1.0	-39.51	286.80	1.05	-38.46
COCC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692960	1	33	-1.0	-39.50	286.87	1.06	-38.44
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC12CCC2	REAL250004692961	0	35	-1.0	-39.40	292.16	4.30	-35.10
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC12CCC2	REAL250004692961	1	35	-1.0	-39.42	292.24	4.31	-35.11
O=C(N1CCC(C2=NN=N[N-]2)C1)C(F)(F)C1=CC=CN=C1	REAL250004692962	0	32	-1.0	-40.27	282.05	2.88	-37.39
O=C(N1CCC(C2=N[N-]N=N2)C1)C(F)(F)C1=CC=CN=C1	REAL250004692962	1	32	-1.0	-40.27	281.97	2.88	-37.39
O=C(C1CC2(C1)CCOC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692963	0	38	-1.0	-42.97	303.22	2.90	-40.07
O=C(C1CC2(C1)CCOC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692963	1	38	-1.0	-42.97	303.30	2.91	-40.06
O=C(C1=CC=C2CCCC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692964	0	36	-1.0	-43.54	295.20	4.58	-38.96
O=C(C1=CC=C2CCCC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692964	1	36	-1.0	-43.56	295.27	4.58	-38.98
CC1(C)CC(=O)NCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692965	0	40	-1.0	-43.94	305.56	0.90	-43.04
CC1(C)CC(=O)NCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692965	1	40	-1.0	-43.96	305.63	0.92	-43.04
CC(C)(C)C1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692966	0	40	-1.0	-50.86	322.03	4.18	-46.68
CC(C)(C)C1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692966	1	40	-1.0	-50.84	322.11	4.18	-46.66
O=C(C1=COC2=C1CCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692967	0	37	-1.0	-45.76	295.28	4.39	-41.37
O=C(C1=COC2=C1CCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692967	1	37	-1.0	-45.77	295.35	4.40	-41.37
CCC1(CC)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004692968	0	42	-1.0	-42.48	321.70	5.33	-37.15
CCC1(CC)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004692968	1	42	-1.0	-42.48	321.77	5.34	-37.14
CC(C)(C)C1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692969	0	38	-1.0	-38.70	314.61	3.83	-34.87
CC(C)(C)C1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692969	1	38	-1.0	-38.71	314.53	3.82	-34.89
CC1=NC2=NC=NN2C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004692970	0	34	-1.0	-50.76	298.60	5.41	-45.35
CC1=NC2=NC=NN2C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004692970	1	34	-1.0	-50.73	298.67	5.42	-45.31
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCC(C4=N[N-]N=N4)C3)C[C@@H]21	REAL250004692971	0	40	-1.0	-43.89	308.38	5.29	-38.60
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCC(C4=NN=N[N-]4)C3)C[C@@H]21	REAL250004692971	1	40	-1.0	-43.92	308.46	5.29	-38.63
O=C([C@@H]1C[C@H]1C1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692972	0	36	-1.0	-47.56	303.35	4.25	-43.31
O=C([C@@H]1C[C@H]1C1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692972	1	36	-1.0	-47.57	303.43	4.26	-43.31
COC1=CC=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692973	0	33	-1.0	-45.93	277.91	1.90	-44.03
COC1=CC=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692973	1	33	-1.0	-45.96	278.00	1.91	-44.05
CC(=O)OCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692974	0	35	-1.0	-46.55	299.24	3.53	-43.02
CC(=O)OCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692974	1	35	-1.0	-46.53	299.31	3.54	-42.99
CC(=O)NC(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692975	0	42	-1.0	-51.30	328.25	3.44	-47.86
CC(=O)NC(CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692975	1	42	-1.0	-51.27	328.32	3.46	-47.81
CC1=C(C)OC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692976	0	38	-1.0	-44.93	320.71	1.70	-43.23
CC1=C(C)OC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692976	1	38	-1.0	-44.94	320.78	1.72	-43.22
O=C(C1=CC=CC2=C1CNC2=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692977	0	35	-1.0	-44.21	296.15	1.17	-43.04
O=C(C1=CC=CC2=C1CNC2=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692977	1	35	-1.0	-44.22	296.22	1.18	-43.04
O=C(C1=CN(C2COC2)N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692978	0	34	-1.0	-42.86	290.14	-0.39	-43.25
O=C(C1=CN(C2COC2)N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692978	1	34	-1.0	-42.87	290.07	-0.39	-43.26
O=C(C1=NN(CCF)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692979	0	33	-1.0	-45.43	286.63	2.99	-42.44
O=C(C1=NN(CCF)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692979	1	33	-1.0	-45.43	286.56	2.99	-42.44
O=C(CCC1=CC=C(F)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692980	0	35	-1.0	-44.92	303.47	3.75	-41.17
O=C(CCC1=CC=C(F)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692980	1	35	-1.0	-44.93	303.40	3.73	-41.20
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCC(=O)C1	REAL250004692981	0	35	-1.0	-40.29	275.03	2.83	-37.46
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCC(=O)C1	REAL250004692981	1	35	-1.0	-40.29	275.10	2.84	-37.45
CC1=NC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004692982	0	32	-1.0	-45.99	287.41	2.75	-43.24
CC1=NC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004692982	1	32	-1.0	-45.99	287.49	2.75	-43.24
O=C(C1=CN=C2CCCCC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692983	0	38	-1.0	-41.69	307.75	3.28	-38.41
O=C(C1=CN=C2CCCCC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692983	1	38	-1.0	-41.66	307.82	3.29	-38.37
CC1=C(C)NC(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692984	0	37	-1.0	-45.00	313.93	3.29	-41.71
CC1=C(C)NC(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692984	1	37	-1.0	-45.03	314.00	3.30	-41.73
CC(=O)CC(C)(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692985	0	37	-1.0	-41.21	284.27	3.02	-38.19
CC(=O)CC(C)(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692985	1	37	-1.0	-41.21	284.35	3.04	-38.17
CS(C)(=O)=NC(=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692986	0	32	-1.0	-58.54	284.82	-1.59	-60.13
CS(C)(=O)=NC(=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692986	1	32	-1.0	-58.52	284.89	-1.58	-60.10
O=C(C#CC1CCC(=O)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004692987	0	37	-1.0	-46.89	314.57	4.79	-42.10
O=C(C#CC1CCC(=O)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004692987	1	37	-1.0	-46.92	314.64	4.81	-42.11
CC(C(F)C(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004692988	0	32	-1.0	-39.09	276.92	3.39	-35.70
CC(C(F)C(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004692988	1	32	-1.0	-39.05	276.99	3.40	-35.65
CC1=CNC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004692989	0	36	-1.0	-44.66	303.42	2.84	-41.82
CC1=CNC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004692989	1	36	-1.0	-44.68	303.50	2.85	-41.83
CC12CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(C1)C(C)(C)O2	REAL250004692990	0	41	-1.0	-42.02	306.70	2.88	-39.14
CC12CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(C1)C(C)(C)O2	REAL250004692990	1	41	-1.0	-42.03	306.77	2.88	-39.15
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=NN=N1	REAL250004692991	0	34	-1.0	-56.64	273.92	1.64	-55.00
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=NN=N1	REAL250004692991	1	34	-1.0	-56.63	273.85	1.63	-55.00
CC(C)(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CN=CN=C1	REAL250004692992	0	37	-1.0	-44.71	292.24	3.42	-41.29
CC(C)(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CN=CN=C1	REAL250004692992	1	37	-1.0	-44.63	292.17	3.41	-41.22
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC=CC1	REAL250004692993	0	38	-1.0	-45.44	297.34	2.74	-42.70
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC=CC1	REAL250004692993	1	38	-1.0	-45.44	297.41	2.75	-42.69
CCCC(CC)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692995	0	41	-1.0	-42.59	312.76	5.07	-37.52
CCCC(CC)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692995	1	41	-1.0	-42.55	312.84	5.08	-37.47
O=C(C1=COC2=C1CSC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004692996	0	32	-1.0	-45.30	279.75	3.32	-41.98
O=C(C1=COC2=C1CSC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004692996	1	32	-1.0	-45.29	279.82	3.32	-41.97
CC1=CC=C2OC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C2=C1	REAL250004692997	0	36	-1.0	-47.73	300.18	4.72	-43.01
CC1=CC=C2OC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C2=C1	REAL250004692997	1	36	-1.0	-47.74	300.25	4.72	-43.02
CC1=CC=C2C(C(=O)N3CCC(C4=N[N-]N=N4)C3)=COC2=C1	REAL250004692998	0	36	-1.0	-46.95	300.18	4.74	-42.21
CC1=CC=C2C(C(=O)N3CCC(C4=NN=N[N-]4)C3)=COC2=C1	REAL250004692998	1	36	-1.0	-46.97	300.25	4.74	-42.23
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004692999	0	38	-1.0	-55.64	311.01	-0.99	-56.63
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004692999	1	38	-1.0	-55.62	311.08	-0.99	-56.61
O=C(C1C(F)(F)C12CC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693000	0	31	-1.0	-43.34	276.03	4.13	-39.21
O=C(C1C(F)(F)C12CC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693000	1	31	-1.0	-43.31	276.10	4.15	-39.16
O=C(C(F)C1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693001	0	33	-1.0	-44.39	289.41	4.79	-39.60
O=C(C(F)C1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693001	1	33	-1.0	-44.38	289.48	4.79	-39.59
C=CCOC(=O)NCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693002	0	35	-1.0	-42.09	304.99	0.34	-41.75
C=CCOC(=O)NCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693002	1	35	-1.0	-42.09	305.07	0.36	-41.73
COCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)OC=C1	REAL250004693003	0	34	-1.0	-42.14	289.55	1.89	-40.25
COCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004693003	1	34	-1.0	-42.15	289.63	1.89	-40.26
O=C(C1=CN(CCCF)N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693004	0	35	-1.0	-46.05	303.72	2.29	-43.76
O=C(C1=CN(CCCF)N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693004	1	35	-1.0	-46.07	303.65	2.28	-43.79
O=C(C1CC2C=CCC(C2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693005	0	41	-1.0	-35.98	308.88	5.48	-30.50
O=C(C1CC2C=CCC(C2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693005	1	41	-1.0	-35.98	308.95	5.49	-30.49
COC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693006	0	33	-1.0	-42.59	274.63	1.08	-41.51
COC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693006	1	33	-1.0	-42.60	274.55	1.07	-41.53
O=C(C[C@H]1COC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693007	0	32	-1.0	-50.85	272.10	-0.85	-51.70
O=C(C[C@H]1COC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693007	1	32	-1.0	-50.88	272.18	-0.84	-51.72
O=C(CC1=CC=NC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004693008	0	32	-1.0	-44.52	290.08	3.41	-41.11
O=C(CC1=CC=NC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004693008	1	32	-1.0	-44.55	290.16	3.42	-41.13
O=C(C1=CC2=CC=C(O)C=C2N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693009	0	35	-1.0	-43.12	295.33	1.25	-41.87
O=C(C1=CC2=CC=C(O)C=C2N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693009	1	35	-1.0	-43.10	295.40	1.25	-41.85
CC(C)C(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=NN=CN1	REAL250004693010	0	38	-1.0	-41.84	310.68	3.55	-38.29
CC(C)C(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=NN=CN1	REAL250004693010	1	38	-1.0	-41.83	310.76	3.55	-38.28
O=C(COC1CCCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693011	0	38	-1.0	-45.77	308.28	2.41	-43.36
O=C(COC1CCCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693011	1	38	-1.0	-45.79	308.35	2.43	-43.36
CC(C)(C)C1(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693012	0	45	-1.0	-42.72	326.38	5.30	-37.42
CC(C)(C)C1(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693012	1	45	-1.0	-42.67	326.46	5.31	-37.36
CC(C)NC(=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693013	0	33	-1.0	-38.30	277.06	0.23	-38.07
CC(C)NC(=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693013	1	33	-1.0	-38.30	277.14	0.23	-38.07
CC1=CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004693014	0	39	-1.0	-45.93	324.44	3.71	-42.22
CC1=CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004693014	1	39	-1.0	-45.97	324.51	3.73	-42.24
CN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004693015	0	30	-1.0	-41.60	265.23	1.94	-39.66
CN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004693015	1	30	-1.0	-41.60	265.16	1.93	-39.67
CC1(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1(F)F	REAL250004693016	0	33	-1.0	-41.27	277.23	3.83	-37.44
CC1(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1(F)F	REAL250004693016	1	33	-1.0	-41.30	277.30	3.84	-37.46
O=C(N1CCC(C2=N[N-]N=N2)C1)[C@]12CCC[C@H]1CC(=O)C2	REAL250004693017	0	39	-1.0	-48.83	296.76	3.89	-44.94
O=C(N1CCC(C2=NN=N[N-]2)C1)[C@]12CCC[C@H]1CC(=O)C2	REAL250004693017	1	39	-1.0	-48.88	296.84	3.89	-44.99
O=C(C(F)CC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693018	0	33	-1.0	-42.08	278.58	4.06	-38.02
O=C(C(F)CC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693018	1	33	-1.0	-42.08	278.66	4.07	-38.01
O=C(C1=CC=C2C(=C1)CNC2=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693019	0	35	-1.0	-48.85	292.28	1.05	-47.80
O=C(C1=CC=C2C(=C1)CNC2=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693019	1	35	-1.0	-48.84	292.36	1.06	-47.78
O=C(C1=NC=C(Cl)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693020	0	28	-1.0	-43.00	262.11	2.45	-40.55
O=C(C1=NC=C(Cl)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693020	1	28	-1.0	-42.97	262.04	2.44	-40.53
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)S(N)(=O)=O	REAL250004693021	0	31	-1.0	-54.89	269.67	-3.27	-58.16
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)S(N)(=O)=O	REAL250004693021	1	31	-1.0	-54.94	269.74	-3.26	-58.20
CC1=CNC(C=CC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004693022	0	34	-1.0	-45.18	294.21	2.76	-42.42
CC1=CNC(C=CC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004693022	1	34	-1.0	-45.19	294.28	2.78	-42.41
O=C(C1=CC=CC=C1C(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004693023	0	33	-1.0	-43.94	282.14	4.50	-39.44
O=C(C1=CC=CC=C1C(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004693023	1	33	-1.0	-43.97	282.22	4.51	-39.46
O=C(C(O)C1CCCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693024	0	43	-1.0	-35.48	316.91	3.16	-32.32
O=C(C(O)C1CCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693024	1	43	-1.0	-35.44	316.98	3.17	-32.27
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1CC	REAL250004693025	0	39	-1.0	-44.25	314.59	3.47	-40.78
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1CC	REAL250004693025	1	39	-1.0	-44.25	314.66	3.48	-40.77
CCC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004693026	0	39	-1.0	-42.43	308.25	5.22	-37.21
CCC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004693026	1	39	-1.0	-42.47	308.33	5.23	-37.24
O=C(C1=CC=C2CCOCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693027	0	38	-1.0	-43.38	307.70	3.80	-39.58
O=C(C1=CC=C2CCOCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693027	1	38	-1.0	-43.41	307.78	3.80	-39.61
O=C(C1=CC2(C1)CCOCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693028	0	39	-1.0	-43.42	309.97	3.42	-40.00
O=C(C1=CC2(C1)CCOCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693028	1	39	-1.0	-43.40	310.04	3.44	-39.96
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=CC=N1	REAL250004693029	0	36	-1.0	-40.39	299.17	3.01	-37.38
CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=CC=N1	REAL250004693029	1	36	-1.0	-40.33	299.09	3.01	-37.32
O=C(C1CC2(CC(=O)N2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693030	0	35	-1.0	-49.07	293.37	0.11	-48.96
O=C(C1CC2(CC(=O)N2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693030	1	35	-1.0	-49.05	293.44	0.12	-48.93
O=C(C1CCC2=NN=NN2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693031	0	35	-1.0	-45.50	290.18	1.68	-43.82
O=C(C1CCC2=NN=NN2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693031	1	35	-1.0	-45.47	290.25	1.70	-43.77
O=C(CCOC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693032	0	34	-1.0	-41.76	286.60	2.61	-39.15
O=C(CCOC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693032	1	34	-1.0	-41.76	286.67	2.61	-39.15
COCN1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693033	0	34	-1.0	-44.43	283.86	0.04	-44.39
COCN1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693033	1	34	-1.0	-44.43	283.79	0.03	-44.40
CC1=C(C)NC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004693034	0	39	-1.0	-44.64	323.18	3.37	-41.27
CC1=C(C)NC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004693034	1	39	-1.0	-44.65	323.25	3.37	-41.28
O=C(CN1N=NN=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693035	0	35	-1.0	-53.44	302.50	2.62	-50.82
O=C(CN1N=NN=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693035	1	35	-1.0	-53.44	302.57	2.63	-50.81
NC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NN1CCO	REAL250004693036	0	36	-1.0	-44.41	298.28	-2.10	-46.51
NC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1CCO	REAL250004693036	1	36	-1.0	-44.39	298.21	-2.10	-46.49
CCC1=NC(N)=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693037	0	36	-1.0	-40.95	298.71	2.40	-38.55
CCC1=NC(N)=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693037	1	36	-1.0	-40.91	298.78	2.41	-38.50
CCN1C=C(Cl)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004693038	0	33	-1.0	-46.07	295.22	3.39	-42.68
CCN1C=C(Cl)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004693038	1	33	-1.0	-46.01	295.15	3.38	-42.63
CC1(C)OC[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004693039	0	35	-1.0	-44.59	286.27	2.02	-42.57
CC1(C)OC[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004693039	1	35	-1.0	-44.61	286.35	2.02	-42.59
O=C(C=CC1=CC=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693040	0	32	-1.0	-43.48	282.26	3.54	-39.94
O=C(C=CC1=CC=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693040	1	32	-1.0	-43.47	282.33	3.55	-39.92
CC(C)C1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004693041	0	35	-1.0	-41.40	296.22	1.36	-40.04
CC(C)C1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004693041	1	35	-1.0	-41.43	296.30	1.36	-40.07
CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCOCC1	REAL250004693042	0	43	-1.0	-43.31	330.01	3.52	-39.79
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCOCC1	REAL250004693042	1	43	-1.0	-43.34	330.09	3.54	-39.80
N#C[C@@]1(O)C[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693043	0	32	-1.0	-44.08	278.65	-0.06	-44.14
N#C[C@@]1(O)C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693043	1	32	-1.0	-44.07	278.73	-0.06	-44.13
O=C(CCC1CCC(=O)NC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693044	0	40	-1.0	-48.28	320.19	1.75	-46.53
O=C(CCC1CCC(=O)NC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693044	1	40	-1.0	-48.32	320.27	1.76	-46.56
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(F)CCCOC1	REAL250004693045	0	34	-1.0	-37.38	271.96	1.62	-35.76
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(F)CCCOC1	REAL250004693045	1	34	-1.0	-37.42	272.03	1.63	-35.79
C=CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC=CC1	REAL250004693046	0	38	-1.0	-42.95	296.98	4.77	-38.18
C=CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC=CC1	REAL250004693046	1	38	-1.0	-42.99	297.05	4.78	-38.21
O=C(C1=CON=C1C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693047	0	36	-1.0	-43.57	295.12	3.86	-39.71
O=C(C1=CON=C1C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693047	1	36	-1.0	-43.61	295.19	3.86	-39.75
O=C(C(F)CC1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693048	0	39	-1.0	-41.31	311.30	5.12	-36.19
O=C(C(F)CC1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693048	1	39	-1.0	-41.32	311.37	5.12	-36.20
O=C(C1CC2(C1)CCCO2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693049	0	38	-1.0	-46.05	303.26	3.08	-42.97
O=C(C1CC2(C1)CCCO2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693049	1	38	-1.0	-46.04	303.33	3.09	-42.95
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CCCO2)CC1	REAL250004693050	0	38	-1.0	-41.53	303.16	3.23	-38.30
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CCCO2)CC1	REAL250004693050	1	38	-1.0	-41.52	303.24	3.24	-38.28
O=C(C1=CC=C2CNC(=O)C2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693051	0	35	-1.0	-49.07	292.25	1.05	-48.02
O=C(C1=CC=C2CNC(=O)C2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693051	1	35	-1.0	-49.07	292.33	1.05	-48.02
NC(=O)C1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693052	0	30	-1.0	-40.98	270.78	-1.97	-42.95
NC(=O)C1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693052	1	30	-1.0	-40.94	270.71	-1.99	-42.93
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CCC1	REAL250004693053	0	38	-1.0	-46.33	298.49	2.76	-43.57
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CCC1	REAL250004693053	1	38	-1.0	-46.33	298.56	2.76	-43.57
COC1C[C@@H]2CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)C[C@H]12	REAL250004693054	0	41	-1.0	-45.05	317.13	3.61	-41.44
COC1C[C@@H]2CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)C[C@H]12	REAL250004693054	1	41	-1.0	-45.06	317.20	3.62	-41.44
CC1=CC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC=C2O1	REAL250004693055	0	36	-1.0	-46.35	303.41	4.88	-41.47
CC1=CC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC=C2O1	REAL250004693055	1	36	-1.0	-46.33	303.48	4.89	-41.44
O=C([C@H]1CCC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693056	0	37	-1.0	-44.35	303.12	5.70	-38.65
O=C([C@H]1CCC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693056	1	37	-1.0	-44.35	303.20	5.72	-38.63
O=C(C1=C2C=CN=C2NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693057	0	33	-1.0	-51.13	286.47	3.32	-47.81
O=C(C1=C2C=CNC2=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693057	1	33	-1.0	-46.38	280.50	3.00	-43.38
O=C(C1=C2C=CN=C2NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693057	1	33	-1.0	-51.17	286.55	3.34	-47.83
O=C(C1=C2C=CNC2=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693057	1	33	-1.0	-46.38	280.58	3.01	-43.37
O=C(C1CCC2(CCC2)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693058	0	43	-1.0	-35.59	325.02	5.81	-29.78
O=C(C1CCC2(CCC2)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693058	1	43	-1.0	-35.58	325.09	5.82	-29.76
O=C(C1=C2C=CSC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693059	0	33	-1.0	-45.19	289.29	5.03	-40.16
O=C(C1=C2C=CSC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693059	1	33	-1.0	-45.23	289.37	5.05	-40.18
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC(F)C1	REAL250004693060	0	33	-1.0	-44.50	266.33	3.26	-41.24
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC(F)C1	REAL250004693060	1	33	-1.0	-44.43	266.40	3.28	-41.15
O=C(C1=CC=C2C=CSC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693061	0	33	-1.0	-42.73	286.83	4.92	-37.81
O=C(C1=CC=C2C=CSC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693061	1	33	-1.0	-42.73	286.91	4.93	-37.80
COC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=N1	REAL250004693062	0	36	-1.0	-41.42	299.02	0.93	-40.49
COC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=N1	REAL250004693062	1	36	-1.0	-41.45	299.10	0.95	-40.50
CC1CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693063	0	39	-1.0	-36.23	292.92	4.38	-31.85
CC1CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693063	1	39	-1.0	-36.26	292.99	4.38	-31.88
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=CO1	REAL250004693064	0	36	-1.0	-42.86	300.95	4.09	-38.77
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=CO1	REAL250004693064	1	36	-1.0	-42.90	301.02	4.09	-38.81
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCCC1CCC2	REAL250004693065	0	40	-1.0	-44.14	293.99	4.81	-39.33
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCCC1CCC2	REAL250004693065	1	40	-1.0	-44.13	294.07	4.81	-39.32
COCCC(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693066	0	42	-1.0	-42.08	321.81	3.21	-38.87
COCCC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693066	1	42	-1.0	-42.08	321.89	3.23	-38.85
O=C(C1=COC(C(F)F)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693067	0	29	-1.0	-43.53	267.09	0.25	-43.28
O=C(C1=COC(C(F)F)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693067	1	29	-1.0	-43.59	267.16	0.27	-43.32
CCSC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693068	0	33	-1.0	-44.69	280.88	3.54	-41.15
CCSC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693068	1	33	-1.0	-44.73	280.96	3.55	-41.18
O=C(CC1COCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693069	0	35	-1.0	-47.36	285.70	1.74	-45.62
O=C(CC1COCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693069	1	35	-1.0	-47.40	285.77	1.75	-45.65
CCC1(C)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693070	0	39	-1.0	-42.63	304.98	4.78	-37.85
CCC1(C)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693070	1	39	-1.0	-42.60	305.05	4.79	-37.81
CC(C)(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)(F)F	REAL250004693071	0	38	-1.0	-39.93	297.66	4.21	-35.72
CC(C)(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)(F)F	REAL250004693071	1	38	-1.0	-39.92	297.74	4.23	-35.69
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004693072	0	32	-1.0	-43.88	270.35	3.36	-40.52
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004693072	1	32	-1.0	-43.84	270.43	3.37	-40.47
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)C=N1	REAL250004693073	0	35	-1.0	-41.90	288.78	3.15	-38.75
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)C=N1	REAL250004693073	1	35	-1.0	-41.92	288.86	3.16	-38.76
O=C(C1CCCC2=CC=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693074	0	37	-1.0	-43.86	299.90	3.30	-40.56
O=C(C1CCCC2=CC=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693074	1	37	-1.0	-43.89	299.98	3.30	-40.59
O=C(C1=CN=C2CCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693075	0	36	-1.0	-43.21	290.61	3.63	-39.58
O=C(C1=CN=C2CCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693075	1	36	-1.0	-43.22	290.69	3.63	-39.59
CC1=NC(C2CC2)=NC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693076	0	38	-1.0	-40.04	314.27	3.94	-36.10
CC1=NC(C2CC2)=NC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693076	1	38	-1.0	-40.05	314.34	3.94	-36.11
CC1(C)CCOC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693077	0	40	-1.0	-46.49	310.96	3.69	-42.80
CC1(C)CCOC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693077	1	40	-1.0	-46.52	311.03	3.70	-42.82
CC1=NN=C(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)N1C	REAL250004693078	0	38	-1.0	-48.86	317.53	4.41	-44.45
CC1=NN=C(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)N1C	REAL250004693078	1	38	-1.0	-48.87	317.60	4.42	-44.45
CCC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004693079	0	37	-1.0	-40.45	305.52	2.85	-37.60
CCC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004693079	1	37	-1.0	-40.45	305.59	2.85	-37.60
O=C([C@@H]1CO[C@@H]2CCCC[C@@H]21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693080	0	41	-1.0	-45.12	310.49	3.39	-41.73
O=C([C@@H]1CO[C@@H]2CCCC[C@@H]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693080	1	41	-1.0	-45.14	310.57	3.40	-41.74
O=C(C1=CC=NC2=NC=CN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004693081	0	33	-1.0	-52.74	284.68	1.46	-51.28
O=C(C1=CC=NC2=NC=CN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004693081	1	33	-1.0	-52.76	284.61	1.45	-51.31
O=C([C@@H]1CC[C@H]2[C@@H](C1)C2(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004693082	0	37	-1.0	-37.86	297.38	4.86	-33.00
O=C([C@@H]1CC[C@H]2[C@@H](C1)C2(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004693082	1	37	-1.0	-37.91	297.45	4.87	-33.04
CC1=NC=NC(C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693083	0	34	-1.0	-40.01	289.35	2.94	-37.07
CC1=NC=NC(C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693083	1	34	-1.0	-40.03	289.43	2.96	-37.07
CC1=COC(C(C)C)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693084	0	39	-1.0	-43.29	326.35	4.86	-38.43
CC1=COC(C(C)C)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693084	1	39	-1.0	-43.26	326.42	4.86	-38.40
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NC(C)=N1	REAL250004693085	0	34	-1.0	-40.91	288.26	3.08	-37.83
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NC(C)=N1	REAL250004693085	1	34	-1.0	-40.91	288.34	3.08	-37.83
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CS(=O)(=O)C1	REAL250004693086	0	33	-1.0	-52.70	273.58	-0.47	-53.17
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CS(=O)(=O)C1	REAL250004693086	1	33	-1.0	-52.73	273.65	-0.46	-53.19
O=C(C1=CN=NN1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693087	0	33	-1.0	-41.00	277.06	1.64	-39.36
O=C(C1=CN=NN1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693087	1	33	-1.0	-41.01	276.99	1.64	-39.37
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CCCCO2)CC1	REAL250004693088	0	41	-1.0	-44.60	318.14	4.13	-40.47
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CCCCO2)CC1	REAL250004693088	1	41	-1.0	-44.57	318.21	4.15	-40.42
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=NS1	REAL250004693089	0	29	-1.0	-40.43	253.10	2.04	-38.39
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=NS1	REAL250004693089	1	29	-1.0	-40.45	253.18	2.05	-38.40
O=C(C=CC1=CN=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693090	0	32	-1.0	-44.29	282.12	1.86	-42.43
O=C(C=CC1=CN=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693090	1	32	-1.0	-44.28	282.19	1.87	-42.41
CCCC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004693091	0	35	-1.0	-42.50	304.87	3.67	-38.83
CCCC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004693091	1	35	-1.0	-42.45	304.94	3.69	-38.76
CC1=NN(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004693092	0	33	-1.0	-39.91	300.15	2.76	-37.15
CC1=NN(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004693092	1	33	-1.0	-39.91	300.22	2.77	-37.14
CC(C)(C)C1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004693093	0	40	-1.0	-42.61	319.49	4.29	-38.32
CC(C)(C)C1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004693093	1	40	-1.0	-42.63	319.57	4.30	-38.33
O=C(C1=CN=C(F)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693094	0	29	-1.0	-39.47	257.77	1.79	-37.68
O=C(C1=CN=C(F)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693094	1	29	-1.0	-39.49	257.70	1.78	-37.71
COC(=O)C(OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693095	0	33	-1.0	-46.82	282.17	2.23	-44.59
COC(=O)C(OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693095	1	33	-1.0	-46.79	282.24	2.24	-44.55
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693096	0	36	-1.0	-50.03	300.02	3.46	-46.57
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693096	1	36	-1.0	-50.03	300.09	3.47	-46.56
CC(C)(C)C1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN1	REAL250004693097	0	39	-1.0	-44.67	318.25	3.55	-41.12
CC(C)(C)C1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN1	REAL250004693097	1	39	-1.0	-44.69	318.32	3.55	-41.14
O=C([C@@H]1CCC2=CC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693098	0	37	-1.0	-44.97	302.17	5.73	-39.24
O=C([C@@H]1CCC2=CC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693098	1	37	-1.0	-44.98	302.24	5.73	-39.25
CCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004693099	0	36	-1.0	-49.57	307.45	3.69	-45.88
CCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004693099	1	36	-1.0	-49.60	307.52	3.70	-45.90
O=C(C1=CC=C2CCOC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693100	0	35	-1.0	-43.58	285.89	3.41	-40.17
O=C(C1=CC=C2CCOC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693100	1	35	-1.0	-43.62	285.97	3.42	-40.20
COC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004693101	0	33	-1.0	-49.41	283.86	2.15	-47.26
COC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004693101	1	33	-1.0	-49.43	283.79	2.15	-47.28
N#CCN1C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004693102	0	31	-1.0	-54.03	279.46	2.59	-51.44
N#CCN1C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004693102	1	31	-1.0	-54.02	279.39	2.59	-51.43
O=C(CC1C[C@@H]2COC[C@H]12)N1CCC(C2=N[N-]N=N2)C1	REAL250004693103	0	38	-1.0	-46.20	302.21	3.11	-43.09
O=C(CC1C[C@@H]2COC[C@H]12)N1CCC(C2=NN=N[N-]2)C1	REAL250004693103	1	38	-1.0	-46.24	302.28	3.13	-43.11
O=C(CN1N=NC(C2CC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693104	0	35	-1.0	-50.55	304.46	2.28	-48.27
O=C(CN1N=NC(C2CC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693104	1	35	-1.0	-50.55	304.54	2.29	-48.26
CCN1C=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004693105	0	32	-1.0	-49.26	274.96	3.70	-45.56
CCN1C=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004693105	1	32	-1.0	-49.26	274.89	3.68	-45.58
N#CCN1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693106	0	31	-1.0	-45.25	271.20	2.06	-43.19
N#CCN1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693106	1	31	-1.0	-45.24	271.13	2.05	-43.19
CC(C)CC(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693107	0	35	-1.0	-42.36	283.95	3.74	-38.62
CC(C)CC(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693107	1	35	-1.0	-42.42	284.03	3.76	-38.66
C=C(Cl)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693108	0	30	-1.0	-41.81	272.04	3.65	-38.16
C=C(Cl)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693108	1	30	-1.0	-41.76	272.12	3.66	-38.10
CC(CC1CCC1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693109	0	39	-1.0	-42.53	306.28	4.97	-37.56
CC(CC1CCC1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693109	1	39	-1.0	-42.51	306.36	4.99	-37.52
O=C(CCCC1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693110	0	39	-1.0	-43.08	311.95	5.41	-37.67
O=C(CCCC1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693110	1	39	-1.0	-43.07	312.03	5.43	-37.64
CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1N	REAL250004693111	0	35	-1.0	-41.82	283.61	2.58	-39.24
CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1N	REAL250004693111	1	35	-1.0	-41.85	283.68	2.59	-39.26
NC1=CC=CC(F)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693112	0	32	-1.0	-44.36	279.46	1.86	-42.50
NC1=CC=CC(F)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693112	1	32	-1.0	-44.39	279.54	1.87	-42.52
NC1=CC=C(Cl)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693113	0	32	-1.0	-40.73	283.00	2.28	-38.45
NC1=CC=C(Cl)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693113	1	32	-1.0	-40.73	283.08	2.30	-38.43
NC1=C(Cl)C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693114	0	32	-1.0	-40.79	280.46	2.36	-38.43
NC1=C(Cl)C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693114	1	32	-1.0	-40.77	280.53	2.36	-38.41
NC1=CC(F)=C(F)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693115	0	32	-1.0	-39.65	278.76	1.92	-37.73
NC1=CC(F)=C(F)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693115	1	32	-1.0	-39.60	278.84	1.93	-37.67
NC1=C(F)C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693116	0	32	-1.0	-41.33	271.54	1.88	-39.45
NC1=C(F)C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693116	1	32	-1.0	-41.28	271.61	1.88	-39.40
CC1=CC=C(F)C(N)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693117	0	35	-1.0	-41.20	298.14	2.44	-38.76
CC1=CC=C(F)C(N)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693117	1	35	-1.0	-41.26	298.21	2.45	-38.81
CC1=CC(F)=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1N	REAL250004693118	0	35	-1.0	-40.87	290.35	2.63	-38.24
CC1=CC(F)=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1N	REAL250004693118	1	35	-1.0	-40.87	290.42	2.64	-38.23
CC1=C(F)C=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1N	REAL250004693119	0	35	-1.0	-39.90	288.89	2.62	-37.28
CC1=C(F)C=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1N	REAL250004693119	1	35	-1.0	-39.89	288.96	2.62	-37.27
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C(N)C=C1F	REAL250004693120	0	35	-1.0	-39.76	292.73	2.50	-37.26
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C(N)C=C1F	REAL250004693120	1	35	-1.0	-39.76	292.80	2.50	-37.26
CC1=C(F)C=CC(N)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693121	0	35	-1.0	-42.00	297.97	2.37	-39.63
CC1=C(F)C=CC(N)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693121	1	35	-1.0	-42.01	298.04	2.38	-39.63
O=C(CC1=CC=C(O)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693122	0	33	-1.0	-51.01	285.22	0.26	-50.75
O=C(CC1=CC=C(O)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693122	1	33	-1.0	-51.00	285.29	0.28	-50.72
C=CN1N=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693123	0	31	-1.0	-43.25	262.72	2.48	-40.77
C=CN1N=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693123	1	31	-1.0	-43.24	262.79	2.49	-40.75
O=C(NC1=NC=CN1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693125	0	31	-1.0	-39.23	269.21	1.71	-37.52
O=C(NC1=NC=CN1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693125	1	31	-1.0	-39.25	269.29	1.71	-37.54
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CC(C1)CN2C1CC1	REAL250004693126	1	40	-1.0	-42.15	310.57	3.54	-38.61
O=C(C(F)=CC1=CNC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693127	0	31	-1.0	-46.81	273.43	3.13	-43.68
O=C(C(F)=CC1=CNC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693127	1	31	-1.0	-46.85	273.51	3.15	-43.70
CC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004693128	0	32	-1.0	-48.86	272.91	2.61	-46.25
CC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004693128	1	32	-1.0	-48.87	272.99	2.62	-46.25
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004693129	0	34	-1.0	-43.37	281.16	3.25	-40.12
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004693129	1	34	-1.0	-43.37	281.23	3.26	-40.11
O=C(C=CCOC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693130	0	38	-1.0	-46.05	323.11	4.93	-41.12
O=C(C=CCOC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693130	1	38	-1.0	-46.04	323.18	4.94	-41.10
O=C(CC1CC(=O)NC(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693131	0	36	-1.0	-52.13	299.71	0.32	-51.81
O=C(CC1CC(=O)NC(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693131	1	36	-1.0	-52.12	299.78	0.34	-51.78
CN1NC(=O)C=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693132	0	31	-1.0	-42.03	260.98	-0.51	-42.54
CN1NC(=O)C=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693132	1	31	-1.0	-42.02	261.05	-0.49	-42.51
O=C(C1=CC=NC2=NNC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693133	0	32	-1.0	-45.70	276.13	1.75	-43.95
O=C(C1=CC=NC2=NNC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693133	1	32	-1.0	-45.75	276.20	1.75	-44.00
O=C(CC1=CC=CC(F)=C1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693134	0	34	-1.0	-45.11	296.78	2.05	-43.06
O=C(CC1=CC=CC(F)=C1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693134	1	34	-1.0	-45.08	296.86	2.06	-43.02
CN1C(=S)NN=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693135	0	30	-1.0	-38.87	270.38	2.87	-36.00
CN1C(=S)NN=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693135	1	30	-1.0	-38.90	270.45	2.88	-36.02
O=C(C1=CC2=CNN=C2S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693136	0	30	-1.0	-46.12	268.79	1.55	-44.57
O=C(C1=CC2=CNN=C2S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693136	1	30	-1.0	-46.11	268.87	1.56	-44.55
CCC1(C)C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693137	0	37	-1.0	-42.97	296.01	4.66	-38.31
CCC1(C)C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693137	1	37	-1.0	-42.97	296.09	4.67	-38.30
O=C(C[C@@H]1CCC[C@H]1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693138	0	37	-1.0	-45.02	295.61	1.04	-43.98
O=C(C[C@@H]1CCC[C@H]1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693138	1	37	-1.0	-45.03	295.69	1.06	-43.97
O=C(C[C@@H]1COC[C@H]1O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693139	0	35	-1.0	-48.33	285.81	-1.53	-49.86
O=C(C[C@@H]1COC[C@H]1O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693139	1	35	-1.0	-48.30	285.89	-1.51	-49.81
CC1=NC=C2C=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=CN21	REAL250004693140	1	36	-1.0	-43.10	308.90	5.20	-37.90
C#CC[C@]1(O)C[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693141	0	36	-1.0	-45.62	303.54	1.59	-44.03
C#CC[C@]1(O)C[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693141	1	36	-1.0	-45.67	303.61	1.60	-44.07
COC(=O)[C@@]1(Cl)C[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693142	0	33	-1.0	-43.89	298.46	3.72	-40.17
COC(=O)[C@@]1(Cl)C[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693142	1	33	-1.0	-43.92	298.54	3.72	-40.20
O=C(CC1CCC(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693143	0	35	-1.0	-48.91	286.77	3.49	-45.42
O=C(CC1CCC(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693143	1	35	-1.0	-48.93	286.85	3.50	-45.43
CC1(C)CC(O)(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693144	0	37	-1.0	-39.53	288.02	0.61	-38.92
CC1(C)CC(O)(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693144	1	37	-1.0	-39.54	288.10	0.63	-38.91
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2=CC=C(O)C=C2)CC1	REAL250004693145	0	38	-1.0	-46.14	315.87	2.79	-43.35
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2=CC=C(O)C=C2)CC1	REAL250004693145	1	38	-1.0	-46.16	315.94	2.81	-43.35
CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=CN=C1	REAL250004693146	0	36	-1.0	-45.38	300.47	4.80	-40.58
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=CN=C1	REAL250004693146	1	36	-1.0	-45.39	300.54	4.81	-40.58
CCC(F)(F)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693147	0	32	-1.0	-49.04	272.52	3.45	-45.59
CCC(F)(F)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693147	1	32	-1.0	-49.03	272.59	3.45	-45.58
O=C(C1CCC2(C1)N=N2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693148	0	33	-1.0	-44.48	272.75	-1.79	-46.27
O=C(C1CCC2(C1)N=N2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693148	1	33	-1.0	-44.45	272.83	-1.79	-46.24
O=C([C@H]1C[C@H](N2C=NN=C2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693149	0	36	-1.0	-49.09	297.71	5.64	-43.45
O=C([C@H]1C[C@H](N2C=NN=C2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693149	1	36	-1.0	-49.12	297.64	5.63	-43.49
CCN1CCOCC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693150	1	42	-1.0	-44.07	321.54	0.69	-43.38
CCN1CCOCC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693150	1	42	-1.0	-44.05	321.61	0.70	-43.35
O=C(C1=CN=C2OC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693151	0	32	-1.0	-45.68	272.24	0.87	-44.81
O=C(C1=CN=C2OC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693151	1	32	-1.0	-45.69	272.17	0.86	-44.83
C=CCC(C)(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693152	0	39	-1.0	-41.87	303.07	4.76	-37.11
C=CCC(C)(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693152	1	39	-1.0	-41.87	303.15	4.77	-37.10
CCC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)OC	REAL250004693153	0	36	-1.0	-45.33	289.98	3.37	-41.96
CCC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)OC	REAL250004693153	1	36	-1.0	-45.35	290.06	3.38	-41.97
CC(C)(C)O[C@H]1C[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693154	0	43	-1.0	-45.87	337.96	4.17	-41.70
CC(C)(C)O[C@H]1C[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693154	1	43	-1.0	-45.91	338.04	4.17	-41.74
CCC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004693155	0	42	-1.0	-42.51	320.49	5.65	-36.86
CCC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004693155	1	42	-1.0	-42.56	320.56	5.66	-36.90
CC1=NC=CC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693156	0	36	-1.0	-45.02	302.61	3.98	-41.04
CC1=NC=CC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693156	1	36	-1.0	-44.99	302.69	3.99	-41.00
CC1=CN=CC=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693157	0	36	-1.0	-44.23	302.76	4.00	-40.23
CC1=CN=CC=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693157	1	36	-1.0	-44.22	302.84	4.01	-40.21
COC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1N	REAL250004693158	0	36	-1.0	-43.32	294.57	1.18	-42.14
COC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1N	REAL250004693158	1	36	-1.0	-43.37	294.64	1.19	-42.18
CC(=CC1=CC=CS1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693159	0	34	-1.0	-41.81	295.34	4.47	-37.34
CC(=CC1=CC=CS1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693159	1	34	-1.0	-41.79	295.41	4.49	-37.30
O=C(C1CC2CCC(C2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693160	0	40	-1.0	-42.14	272.77	4.76	-37.38
O=C(C1CC2CCC(C2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693160	1	40	-1.0	-42.14	272.84	4.78	-37.36
CC1(C)C(=O)CC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693161	0	35	-1.0	-41.55	284.89	3.05	-38.50
CC1(C)C(=O)CC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693161	1	35	-1.0	-41.57	284.97	3.06	-38.51
CCCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)OC=N1	REAL250004693162	0	35	-1.0	-41.93	293.10	0.91	-41.02
CCCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)OC=N1	REAL250004693162	1	35	-1.0	-41.98	293.17	0.91	-41.07
CC1=CC=C(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004693163	0	35	-1.0	-43.20	287.36	3.99	-39.21
CC1=CC=C(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004693163	1	35	-1.0	-43.20	287.44	4.01	-39.19
O=C([C@H]1C[C@H](N2C=CN=N2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693164	0	36	-1.0	-48.16	298.26	2.38	-45.78
O=C([C@H]1C[C@H](N2C=CN=N2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693164	1	36	-1.0	-48.16	298.19	2.36	-45.80
CCCC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004693165	0	42	-1.0	-44.27	345.13	6.98	-37.29
CCCC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004693165	1	42	-1.0	-44.26	345.20	7.00	-37.26
O=C(C1=CNC(Cl)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693166	0	27	-1.0	-42.75	252.92	1.69	-41.06
O=C(C1=CNC(Cl)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693166	1	27	-1.0	-42.76	252.99	1.70	-41.06
C=CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCOCC1	REAL250004693167	0	41	-1.0	-41.86	308.86	3.20	-38.66
C=CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCOCC1	REAL250004693167	1	41	-1.0	-41.86	308.94	3.21	-38.65
O=C(C1=C2C=CNC2=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693168	0	33	-1.0	-47.74	280.06	1.92	-45.82
O=C(C1=C2C=CNC2=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693168	1	33	-1.0	-47.75	280.13	1.92	-45.83
CC1(C)CCC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693169	0	45	-1.0	-43.58	317.36	5.02	-38.56
CC1(C)CCC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693169	1	45	-1.0	-43.63	317.43	5.04	-38.59
CC12CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(C1)CO2	REAL250004693170	0	35	-1.0	-41.79	279.83	1.87	-39.92
CC12CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(C1)CO2	REAL250004693170	1	35	-1.0	-41.82	279.90	1.88	-39.94
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CC(CO1)CCC2	REAL250004693171	0	38	-1.0	-47.01	283.30	3.29	-43.72
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CC(CO1)CCC2	REAL250004693171	1	38	-1.0	-47.02	283.37	3.29	-43.73
CN1N=NC=C1C(F)(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693172	0	32	-1.0	-40.45	282.11	0.92	-39.53
CN1N=NC=C1C(F)(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693172	1	32	-1.0	-40.45	282.04	0.91	-39.54
O=CC1=CC=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004693173	0	33	-1.0	-48.66	289.49	2.09	-46.57
O=CC1=CC=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004693173	1	33	-1.0	-48.68	289.56	2.09	-46.59
O=C(C1=CC=CN2C=NN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004693174	0	32	-1.0	-60.49	281.97	5.30	-55.19
O=C(C1=CC=CN2C=NN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004693174	1	32	-1.0	-60.49	281.90	5.30	-55.19
CCCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004693175	0	37	-1.0	-43.08	302.66	4.03	-39.05
CCCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004693175	1	37	-1.0	-43.08	302.73	4.04	-39.04
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCOC1CCOC2	REAL250004693176	0	39	-1.0	-47.07	291.48	0.74	-46.33
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCOC1CCOC2	REAL250004693176	1	39	-1.0	-47.05	291.55	0.75	-46.30
CC(=O)CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004693177	0	41	-1.0	-53.22	310.48	5.35	-47.87
CC(=O)CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004693177	1	41	-1.0	-53.23	310.55	5.35	-47.88
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N#CC1CCCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693179	0	40	-1.0	-53.97	317.01	5.03	-48.94
N#CC1CCCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693179	1	40	-1.0	-53.94	317.09	5.05	-48.89
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O=C(CCC1=NC=C(F)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693180	1	34	-1.0	-43.41	298.62	2.85	-40.56
O=C(C1=CN=CC2=C1CCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693181	0	39	-1.0	-42.72	308.77	4.28	-38.44
O=C(C1=CN=CC2=C1CCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693181	1	39	-1.0	-42.72	308.84	4.30	-38.42
CC1=CC=CN2N=CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=C12	REAL250004693182	0	36	-1.0	-47.51	290.71	4.07	-43.44
CC1=CC=CN2N=CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=C12	REAL250004693182	1	36	-1.0	-47.53	290.64	4.06	-43.47
O=C(C1=CC=CC2=CN=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693183	0	32	-1.0	-57.11	281.66	2.39	-54.72
O=C(C1=CC=CC2=CN=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693183	1	32	-1.0	-57.08	281.59	2.37	-54.71
CC1=C2N=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CN2N=C1	REAL250004693184	0	35	-1.0	-42.11	299.05	4.10	-38.01
CC1=C2N=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CN2N=C1	REAL250004693184	1	35	-1.0	-42.07	298.98	4.10	-37.97
COC(=O)C(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693185	0	32	-1.0	-46.61	274.65	2.28	-44.33
COC(=O)C(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693185	1	32	-1.0	-46.61	274.72	2.30	-44.31
O=C(C1=CC=C(C(F)F)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693186	0	32	-1.0	-42.84	282.03	3.58	-39.26
O=C(C1=CC=C(C(F)F)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693186	1	32	-1.0	-42.84	281.96	3.58	-39.26
C#CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004693187	0	38	-1.0	-46.46	296.93	4.80	-41.66
C#CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004693187	1	38	-1.0	-46.48	297.01	4.81	-41.67
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C(F)F)CCCO1	REAL250004693188	0	34	-1.0	-43.68	277.10	2.17	-41.51
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C(F)F)CCCO1	REAL250004693188	1	34	-1.0	-43.71	277.18	2.18	-41.53
O=C(C1=NNC2=C1C[C@H]1C[C@@H]21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693189	0	35	-1.0	-44.80	291.35	3.23	-41.57
O=C(C1=NNC2=C1C[C@H]1C[C@@H]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693189	1	35	-1.0	-44.84	291.42	3.24	-41.60
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(N2C=NC=N2)CC1	REAL250004693190	0	33	-1.0	-38.96	286.94	4.66	-34.30
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(N2C=NC=N2)CC1	REAL250004693190	1	33	-1.0	-38.97	286.86	4.65	-34.32
CC1=CC=CN=C1C=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693191	0	36	-1.0	-44.20	304.90	4.24	-39.96
CC1=CC=CN=C1C=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693191	1	36	-1.0	-44.17	304.97	4.26	-39.91
CCC1=CSC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693192	0	33	-1.0	-42.88	279.25	4.04	-38.84
CCC1=CSC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693192	1	33	-1.0	-42.88	279.32	4.06	-38.82
CC(C)C1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693193	0	39	-1.0	-43.21	308.73	4.98	-38.23
CC(C)C1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693193	1	39	-1.0	-43.22	308.81	5.00	-38.22
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NNC1=O	REAL250004693194	0	32	-1.0	-40.50	274.88	0.39	-40.11
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NNC1=O	REAL250004693194	1	32	-1.0	-40.52	274.96	0.41	-40.11
O=C(C1=C2C=CC=CN2N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693195	0	32	-1.0	-48.60	276.66	2.58	-46.02
O=C(C1=C2C=CC=CN2N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693195	1	32	-1.0	-48.58	276.59	2.58	-46.00
CC1CCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1C	REAL250004693196	0	45	-1.0	-42.71	331.58	5.89	-36.82
CC1CCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1C	REAL250004693196	1	45	-1.0	-42.76	331.66	5.90	-36.86
O=C(C1=NC=CC2=NC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693197	0	34	-1.0	-42.83	285.73	3.09	-39.74
O=C(C1=NC=CC2=NC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693197	1	34	-1.0	-42.87	285.66	3.09	-39.78
CC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004693198	0	31	-1.0	-47.84	266.92	2.55	-45.29
CC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004693198	1	31	-1.0	-47.84	267.00	2.56	-45.28
O=C(C1=CN(CC(F)F)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693199	0	33	-1.0	-45.93	288.34	2.59	-43.34
O=C(C1=CN(CC(F)F)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693199	1	33	-1.0	-45.89	288.26	2.58	-43.31
CN1C=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004693200	0	32	-1.0	-57.68	280.35	2.49	-55.19
CN1C=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004693200	1	32	-1.0	-57.67	280.27	2.47	-55.20
CC1=CC=C(C=CCC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004693201	0	40	-1.0	-45.35	333.17	6.77	-38.58
CC1=CC=C(C=CCC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004693201	1	40	-1.0	-45.36	333.24	6.77	-38.59
O=C(C=CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693202	0	34	-1.0	-43.74	289.89	5.23	-38.51
O=C(C=CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693202	1	34	-1.0	-43.79	289.97	5.24	-38.55
O=C(C1CCCN2C=NN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004693203	0	36	-1.0	-56.74	295.36	4.53	-52.21
O=C(C1CCCN2C=NN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004693203	1	36	-1.0	-56.74	295.43	4.55	-52.19
COC(=O)C1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1C	REAL250004693204	0	36	-1.0	-41.30	301.54	3.54	-37.76
COC(=O)C1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1C	REAL250004693204	1	36	-1.0	-41.33	301.62	3.55	-37.78
O=C(N1CCC(C2=NN=N[N-]2)C1)C(F)(F)C1=CN=CC=N1	REAL250004693205	0	31	-1.0	-42.59	275.68	1.69	-40.90
O=C(N1CCC(C2=N[N-]N=N2)C1)C(F)(F)C1=CN=CC=N1	REAL250004693205	1	31	-1.0	-42.58	275.60	1.67	-40.91
CC(C)(C)OC(=O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693206	0	38	-1.0	-49.47	307.58	4.73	-44.74
CC(C)(C)OC(=O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693206	1	38	-1.0	-49.53	307.66	4.74	-44.79
COC1=CC=C(C#CC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004693207	0	36	-1.0	-42.61	317.34	4.74	-37.87
COC1=CC=C(C#CC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004693207	1	36	-1.0	-42.62	317.42	4.74	-37.88
O=C(C1=CC2=CN=CN=C2N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693208	0	32	-1.0	-41.55	273.86	3.19	-38.36
O=C(C1=CC2=CN=CN=C2N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693208	1	32	-1.0	-41.54	273.93	3.20	-38.34
CC(C)(C)C(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693209	0	40	-1.0	-41.55	322.78	4.30	-37.25
CC(C)(C)C(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693209	1	40	-1.0	-41.53	322.85	4.30	-37.23
O=C(C1=CN=CC(F)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693210	0	28	-1.0	-39.37	250.97	0.84	-38.53
O=C(C1=CN=CC(F)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693210	1	28	-1.0	-39.39	250.89	0.83	-38.56
C#CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004693211	0	36	-1.0	-47.51	289.04	3.61	-43.90
C#CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004693211	1	36	-1.0	-47.50	289.12	3.61	-43.89
CC1=NC(C#N)=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693212	0	33	-1.0	-42.09	288.02	2.82	-39.27
CC1=NC(C#N)=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693212	1	33	-1.0	-42.11	288.10	2.84	-39.27
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(O)CCCCCC1	REAL250004693213	0	40	-1.0	-42.01	289.80	2.51	-39.50
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(O)CCCCCC1	REAL250004693213	1	40	-1.0	-41.99	289.87	2.51	-39.48
O=C(C1=CC(C2CC2)=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693214	0	36	-1.0	-43.50	299.12	4.84	-38.66
O=C(C1=CC(C2CC2)=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693214	1	36	-1.0	-43.47	299.19	4.85	-38.62
CC(C)(C)C1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004693215	0	38	-1.0	-44.06	311.56	1.25	-42.81
CC(C)(C)C1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004693215	1	38	-1.0	-44.04	311.49	1.23	-42.81
O=C(C1=CC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693216	0	35	-1.0	-44.09	288.95	5.43	-38.66
O=C(C1=CC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693216	1	35	-1.0	-44.09	289.03	5.45	-38.64
COCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC=CCC1	REAL250004693217	0	41	-1.0	-45.60	310.75	3.14	-42.46
COCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC=CCC1	REAL250004693217	1	41	-1.0	-45.62	310.82	3.15	-42.47
CC12CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(C1)OC2	REAL250004693218	0	35	-1.0	-40.90	282.60	2.46	-38.44
CC12CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(C1)OC2	REAL250004693218	1	35	-1.0	-40.91	282.67	2.47	-38.44
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CC2)CCCO1	REAL250004693219	0	38	-1.0	-45.37	287.46	4.56	-40.81
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CC2)CCCO1	REAL250004693219	1	38	-1.0	-45.41	287.54	4.57	-40.84
CC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693220	0	32	-1.0	-43.81	271.16	3.40	-40.41
CC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693220	1	32	-1.0	-43.83	271.23	3.41	-40.42
CC1(F)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693221	0	33	-1.0	-40.81	274.87	3.74	-37.07
CC1(F)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693221	1	33	-1.0	-40.80	274.95	3.74	-37.06
C=CCCC(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693222	0	45	-1.0	-43.24	350.66	6.16	-37.08
C=CCCC(CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693222	1	45	-1.0	-43.24	350.73	6.18	-37.06
C=CCC(CC(C)C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693223	0	42	-1.0	-43.46	325.31	5.26	-38.20
C=CCC(CC(C)C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693223	1	42	-1.0	-43.49	325.38	5.28	-38.21
CC(C)(C)C1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004693224	0	40	-1.0	-37.97	317.76	3.27	-34.70
CC(C)(C)C1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004693224	1	40	-1.0	-37.97	317.83	3.28	-34.69
CC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004693225	0	34	-1.0	-46.88	274.14	3.00	-43.88
CC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004693225	1	34	-1.0	-46.91	274.21	3.01	-43.90
CC(C)COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004693226	0	45	-1.0	-44.96	351.41	5.49	-39.47
CC(C)COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004693226	1	45	-1.0	-44.96	351.49	5.50	-39.46
CC1=C2C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)N=CC2=NN1	REAL250004693227	0	35	-1.0	-46.75	297.65	2.08	-44.67
CC1=C2C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)N=CC2=NN1	REAL250004693227	1	35	-1.0	-46.75	297.72	2.08	-44.67
O=C(C1=CN=C2N=CC=CN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004693228	0	32	-1.0	-48.30	271.46	4.56	-43.74
O=C(C1=CN=C2N=CC=CN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004693228	1	32	-1.0	-48.29	271.39	4.56	-43.73
CC1OC2(C)CC1(C(=O)N1CCC(C3=N[N-]N=N3)C1)C2	REAL250004693229	0	38	-1.0	-41.36	299.00	2.57	-38.79
CC1OC2(C)CC1(C(=O)N1CCC(C3=NN=N[N-]3)C1)C2	REAL250004693229	1	38	-1.0	-41.37	299.08	2.57	-38.80
O=C(N1CCC(C2=N[N-]N=N2)C1)C12COC(C=CC1)C2	REAL250004693230	0	36	-1.0	-36.03	278.17	2.26	-33.77
O=C(N1CCC(C2=NN=N[N-]2)C1)C12COC(C=CC1)C2	REAL250004693230	1	36	-1.0	-36.02	278.24	2.27	-33.75
O=C(C1=C(C2CCC2)ON=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693231	0	36	-1.0	-40.49	294.48	4.04	-36.45
O=C(C1=C(C2CCC2)ON=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693231	1	36	-1.0	-40.43	294.55	4.04	-36.39
C[C@@H](C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=C(F)C=C1	REAL250004693232	0	36	-1.0	-43.54	301.70	5.25	-38.29
C[C@@H](C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=C(F)C=C1	REAL250004693232	1	36	-1.0	-43.57	301.78	5.27	-38.30
O=C(C1=CC=NN1CC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693233	0	37	-1.0	-41.27	301.27	3.86	-37.41
O=C(C1=CC=NN1CC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693233	1	37	-1.0	-41.26	301.20	3.85	-37.41
O=C(C1CCC(F)(F)CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693234	0	34	-1.0	-47.80	281.74	3.12	-44.68
O=C(C1CCC(F)(F)CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693234	1	34	-1.0	-47.82	281.81	3.13	-44.69
C[C@@H]1C[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C[C@H](C)O1	REAL250004693235	0	40	-1.0	-36.16	314.27	3.29	-32.87
C[C@@H]1C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C[C@H](C)O1	REAL250004693235	1	40	-1.0	-36.14	314.35	3.30	-32.84
O=C(N1CCC(C2=N[N-]N=N2)C1)C12COC(C1)CCC2	REAL250004693236	0	38	-1.0	-36.31	282.69	2.32	-33.99
O=C(N1CCC(C2=NN=N[N-]2)C1)C12COC(C1)CCC2	REAL250004693236	1	38	-1.0	-36.30	282.77	2.35	-33.95
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCC(CO1)C2	REAL250004693237	0	35	-1.0	-41.87	277.14	2.50	-39.37
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC(CO1)C2	REAL250004693237	1	35	-1.0	-41.87	277.21	2.51	-39.36
CC12CCC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(CO1)C2	REAL250004693238	0	38	-1.0	-42.10	293.72	2.46	-39.64
CC12CCC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(CO1)C2	REAL250004693238	1	38	-1.0	-42.10	293.80	2.47	-39.63
O=C(C1CC2(CC2F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693239	0	34	-1.0	-44.15	286.51	4.52	-39.63
O=C(C1CC2(CC2F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693239	1	34	-1.0	-44.13	286.58	4.54	-39.59
O=C(C1=NN2CC(F)CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693240	0	34	-1.0	-44.91	289.00	2.90	-42.01
O=C(C1=NN2CC(F)CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693240	1	34	-1.0	-44.89	289.08	2.92	-41.97
CC1(C)CC1(C#N)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693241	0	34	-1.0	-39.05	280.39	3.54	-35.51
CC1(C)CC1(C#N)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693241	1	34	-1.0	-39.04	280.47	3.55	-35.49
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC2C=CC1C2	REAL250004693242	0	36	-1.0	-41.65	288.39	4.11	-37.54
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC2C=CC1C2	REAL250004693242	1	36	-1.0	-41.69	288.47	4.11	-37.58
CC1=CC2=C(C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)N2)O1	REAL250004693243	0	34	-1.0	-43.83	286.70	2.99	-40.84
CC1=CC2=C(C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)N2)O1	REAL250004693243	1	34	-1.0	-43.88	286.77	3.01	-40.87
CC1=CC=CC([C@@H](C)C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693245	0	39	-1.0	-43.22	318.46	5.83	-37.39
CC1=CC=CC([C@@H](C)C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693245	1	39	-1.0	-43.21	318.53	5.83	-37.38
COC1=CC(C)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004693246	0	36	-1.0	-40.73	299.30	1.05	-39.68
COC1=CC(C)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004693246	1	36	-1.0	-40.75	299.37	1.06	-39.69
O=C(C[C@@H]1CC=CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693247	0	37	-1.0	-43.42	292.67	4.96	-38.46
O=C(C[C@@H]1CC=CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693247	1	37	-1.0	-43.37	292.74	4.97	-38.40
CCC1=CNC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693248	0	34	-1.0	-44.57	281.11	3.41	-41.16
CCC1=CNC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693248	1	34	-1.0	-44.58	281.19	3.41	-41.17
O=C(C1=C2CCCCC2=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693249	0	38	-1.0	-44.92	298.49	4.43	-40.49
O=C(C1=C2CCCCC2=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693249	1	38	-1.0	-44.93	298.56	4.45	-40.48
COCCOCC=CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693250	0	38	-1.0	-47.43	322.38	1.62	-45.81
COCCOCC=CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693250	1	38	-1.0	-47.47	322.46	1.62	-45.85
O=C(C=CC1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693251	0	35	-1.0	-44.61	290.13	2.59	-42.02
O=C(C=CC1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693251	1	35	-1.0	-44.61	290.20	2.61	-42.00
CC1=CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693252	0	37	-1.0	-41.98	294.56	4.71	-37.27
CC1=CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693252	1	37	-1.0	-41.98	294.63	4.72	-37.26
CC[C@H](CC(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004693253	0	41	-1.0	-42.30	309.07	4.80	-37.50
CC[C@H](CC(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004693253	1	41	-1.0	-42.31	309.15	4.80	-37.51
CC1=C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004693254	0	33	-1.0	-44.02	290.10	4.47	-39.55
CC1=C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004693254	1	33	-1.0	-44.00	290.17	4.47	-39.53
CCC(C(=O)N1CCC(C2=NN=N[N-]2)C1)N1C=NC=N1	REAL250004693255	0	35	-1.0	-40.58	293.80	4.30	-36.28
CCC(C(=O)N1CCC(C2=N[N-]N=N2)C1)N1C=NC=N1	REAL250004693255	1	35	-1.0	-40.53	293.72	4.30	-36.23
CC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1C	REAL250004693256	0	39	-1.0	-50.03	322.26	3.75	-46.28
CC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1C	REAL250004693256	1	39	-1.0	-50.07	322.34	3.76	-46.31
C#CCC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCOC1	REAL250004693257	0	36	-1.0	-48.93	289.30	2.30	-46.63
C#CCC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCOC1	REAL250004693257	1	36	-1.0	-48.93	289.38	2.30	-46.63
CC(=O)C1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004693258	0	31	-1.0	-47.68	284.07	1.98	-45.70
CC(=O)C1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004693258	1	31	-1.0	-47.70	284.14	1.98	-45.72
O=C(C1=CN2N=CC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693259	0	33	-1.0	-43.66	287.61	3.71	-39.95
O=C(C1=CN2N=CC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693259	1	33	-1.0	-43.63	287.53	3.71	-39.92
O=C(C1CCCC2=NN=CN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693260	0	36	-1.0	-50.36	294.59	4.58	-45.78
O=C(C1CCCC2=NN=CN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693260	1	36	-1.0	-50.37	294.66	4.60	-45.77
CC1(C)CCCC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004693261	0	43	-1.0	-46.16	329.55	4.86	-41.30
CC1(C)CCCC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004693261	1	43	-1.0	-46.16	329.63	4.86	-41.30
COC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CN=C1	REAL250004693262	0	36	-1.0	-47.48	299.23	2.72	-44.76
COC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CN=C1	REAL250004693262	1	36	-1.0	-47.47	299.16	2.72	-44.75
CCN1C(=O)CCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693263	0	37	-1.0	-49.89	301.33	2.95	-46.94
CCN1C(=O)CCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693263	1	37	-1.0	-49.89	301.40	2.96	-46.93
O=C(C1=CC=NC2=C1CCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693264	0	36	-1.0	-42.42	292.82	3.81	-38.61
O=C(C1=CC=NC2=C1CCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693264	1	36	-1.0	-42.46	292.90	3.82	-38.64
O=C(CCC1=CC=CC(=O)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693265	0	36	-1.0	-48.97	306.78	2.36	-46.61
O=C(CCC1=CC=CC(=O)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693265	1	36	-1.0	-49.00	306.85	2.37	-46.63
CCC1=C(C)SC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693266	0	36	-1.0	-43.09	298.38	4.71	-38.38
CCC1=C(C)SC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693266	1	36	-1.0	-43.12	298.45	4.73	-38.39
O=C(C1CCOC(=O)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693267	0	36	-1.0	-50.85	290.78	3.27	-47.58
O=C(C1CCOC(=O)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693267	1	36	-1.0	-50.88	290.85	3.27	-47.61
O=C(CCCCCF)N1CCC(C2=N[N-]N=N2)C1	REAL250004693268	0	35	-1.0	-45.14	291.80	4.25	-40.89
O=C(CCCCCF)N1CCC(C2=NN=N[N-]2)C1	REAL250004693268	1	35	-1.0	-45.17	291.88	4.26	-40.91
CCN1N=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004693269	0	35	-1.0	-43.24	292.39	1.91	-41.33
CCN1N=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004693269	1	35	-1.0	-43.26	292.47	1.92	-41.34
O=C(C1CC(=O)CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693270	0	30	-1.0	-45.82	255.54	1.25	-44.57
O=C(C1CC(=O)CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693270	1	30	-1.0	-45.84	255.61	1.27	-44.57
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN(C)C1=O	REAL250004693271	0	36	-1.0	-44.54	305.31	3.43	-41.11
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN(C)C1=O	REAL250004693271	1	36	-1.0	-44.52	305.39	3.45	-41.07
O=C(CC1CCCC(F)(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693272	0	39	-1.0	-44.58	311.72	5.16	-39.42
O=C(CC1CCCC(F)(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693272	1	39	-1.0	-44.59	311.79	5.17	-39.42
CC1=NN=NN1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693273	0	31	-1.0	-53.03	270.68	1.11	-51.92
CC1=NN=NN1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693273	1	31	-1.0	-53.02	270.76	1.13	-51.89
O=C(CC1CC(C(F)F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693274	0	36	-1.0	-45.00	299.39	4.64	-40.36
O=C(CC1CC(C(F)F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693274	1	36	-1.0	-45.02	299.46	4.65	-40.37
CC1=CC(Cl)=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004693275	0	30	-1.0	-43.12	277.87	4.04	-39.08
CC1=CC(Cl)=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004693275	1	30	-1.0	-43.13	277.94	4.04	-39.09
CN1N=NC=C1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693276	0	32	-1.0	-51.11	275.10	1.08	-50.03
CN1N=NC=C1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693276	1	32	-1.0	-51.10	275.17	1.09	-50.01
O=C(N1CCC(C2=N[N-]N=N2)C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004693277	0	31	-1.0	-46.41	264.05	3.72	-42.69
O=C(N1CCC(C2=NN=N[N-]2)C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004693277	1	31	-1.0	-46.41	264.12	3.73	-42.68
O=C(C1=C2C(=CC=C1)CNC2=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693278	0	35	-1.0	-59.72	293.39	2.44	-57.28
O=C(C1=C2C(=CC=C1)CNC2=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693278	1	35	-1.0	-59.73	293.46	2.45	-57.28
O=C(C1=CC=C(CC2CC2)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693279	0	40	-1.0	-43.59	324.57	6.57	-37.02
O=C(C1=CC=C(CC2CC2)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693279	1	40	-1.0	-43.61	324.65	6.58	-37.03
O=C(C1=NC=C(F)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693280	0	28	-1.0	-43.36	251.74	2.03	-41.33
O=C(C1=NC=C(F)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693280	1	28	-1.0	-43.35	251.67	2.03	-41.32
O=C(C1=CN=C2CCCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693281	0	39	-1.0	-42.46	308.05	4.21	-38.25
O=C(C1=CN=C2CCCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693281	1	39	-1.0	-42.50	308.13	4.23	-38.27
CC1(C)COCCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693282	0	40	-1.0	-43.18	298.06	2.59	-40.59
CC1(C)COCCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693282	1	40	-1.0	-43.21	298.14	2.60	-40.61
O=C(C1=CC=CC2=NN=CN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693283	0	32	-1.0	-48.22	281.15	4.97	-43.25
O=C(C1=CC=CC2=NN=CN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693283	1	32	-1.0	-48.23	281.07	4.95	-43.28
CN1N=CC(C(F)F)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693284	0	33	-1.0	-42.02	293.90	2.46	-39.56
CN1N=CC(C(F)F)=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693284	1	33	-1.0	-42.01	293.83	2.45	-39.56
CC1(C)CCCOC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693285	0	43	-1.0	-44.90	324.40	4.50	-40.40
CC1(C)CCCOC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693285	1	43	-1.0	-44.88	324.48	4.52	-40.36
CC1(C)OCC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004693286	0	41	-1.0	-43.30	332.23	2.94	-40.36
CC1(C)OCC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004693286	1	41	-1.0	-43.32	332.31	2.95	-40.37
CC1=NN(CC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004693287	0	31	-1.0	-50.21	273.03	0.77	-49.44
CC1=NN(CC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004693287	1	31	-1.0	-50.24	273.11	0.78	-49.46
CC12CCC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(CC1)OC2	REAL250004693288	0	41	-1.0	-41.26	309.47	3.67	-37.59
CC12CCC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(CC1)OC2	REAL250004693288	1	41	-1.0	-41.26	309.54	3.69	-37.57
O=C(C1=CC=C2C=COC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693289	0	33	-1.0	-44.24	277.22	3.87	-40.37
O=C(C1=CC=C2C=COC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693289	1	33	-1.0	-44.16	277.30	3.88	-40.28
C#CC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693290	0	32	-1.0	-43.26	277.31	4.75	-38.51
C#CC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693290	1	32	-1.0	-43.25	277.39	4.77	-38.48
CC1=C(C)NC(=O)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693291	0	36	-1.0	-55.19	303.84	1.99	-53.20
CC1=C(C)NC(=O)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693291	1	36	-1.0	-55.21	303.91	1.99	-53.22
CCN1N=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004693292	0	36	-1.0	-45.75	299.83	3.33	-42.42
CCN1N=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004693292	1	36	-1.0	-45.76	299.90	3.34	-42.42
CCCN1C=CC=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693293	0	37	-1.0	-43.62	297.27	4.78	-38.84
CCCN1C=CC=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693293	1	37	-1.0	-43.60	297.34	4.78	-38.82
O=C(CC1CC2CC2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693294	0	37	-1.0	-43.34	294.45	5.16	-38.18
O=C(CC1CC2CC2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693294	1	37	-1.0	-43.41	294.52	5.16	-38.25
C=C1CCC1(C(=O)OC)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693295	0	37	-1.0	-41.09	308.09	3.78	-37.31
C=C1CCC1(C(=O)OC)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693295	1	37	-1.0	-41.09	308.16	3.79	-37.30
CCC1=NON=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693296	0	31	-1.0	-36.36	268.19	2.18	-34.18
CCC1=NON=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693296	1	31	-1.0	-36.33	268.26	2.19	-34.14
O=C(C1=CN2N=NC=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693297	0	32	-1.0	-45.47	282.61	2.44	-43.03
O=C(C1=CN2N=NC=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693297	1	32	-1.0	-45.43	282.54	2.43	-43.00
O=C(C1=CN(CCO)N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693298	0	33	-1.0	-43.37	287.06	-1.95	-45.32
O=C(C1=CN(CCO)N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693298	1	33	-1.0	-43.37	286.98	-1.97	-45.34
O=C(CCNC1=CN=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693299	0	36	-1.0	-46.69	305.71	1.76	-44.93
O=C(CCNC1=CN=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693299	1	36	-1.0	-46.72	305.63	1.75	-44.97
O=C(CC1CC2(CCC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693300	0	40	-1.0	-43.40	317.41	5.69	-37.71
O=C(CC1CC2(CCC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693300	1	40	-1.0	-43.39	317.49	5.70	-37.69
O=C(C1CCCC(F)(F)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693301	0	39	-1.0	-44.42	302.63	4.68	-39.74
O=C(C1CCCC(F)(F)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693301	1	39	-1.0	-44.41	302.70	4.68	-39.73
O=C(C[C@@H](O)C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693302	0	37	-1.0	-46.17	309.01	3.29	-42.88
O=C(C[C@@H](O)C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693302	1	37	-1.0	-46.15	309.08	3.30	-42.85
O=C(C1=NOC(CF)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693303	0	29	-1.0	-42.35	260.37	2.42	-39.93
O=C(C1=NOC(CF)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693303	1	29	-1.0	-42.38	260.44	2.43	-39.95
O=C(C1CCC2=CC=NN2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693304	0	37	-1.0	-39.97	300.78	3.20	-36.77
O=C(C1CCC2=CC=NN2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693304	1	37	-1.0	-39.96	300.85	3.21	-36.75
O=C(C1=CC=CC2=NON=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693305	0	31	-1.0	-50.27	270.86	2.59	-47.68
O=C(C1=CC=CC2=NON=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693305	1	31	-1.0	-50.25	270.78	2.58	-47.67
CN1C=C(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004693306	0	34	-1.0	-48.72	294.51	2.48	-46.24
CN1C=C(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004693306	1	34	-1.0	-48.73	294.44	2.46	-46.27
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC(C2CC2)=NO1	REAL250004693307	0	38	-1.0	-42.99	310.27	3.48	-39.51
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC(C2CC2)=NO1	REAL250004693307	1	38	-1.0	-42.95	310.35	3.49	-39.46
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCC(C1)OC2	REAL250004693308	0	35	-1.0	-42.15	271.93	1.82	-40.33
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC(C1)OC2	REAL250004693308	1	35	-1.0	-42.17	272.01	1.83	-40.34
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CCC2)CC1(F)F	REAL250004693309	0	37	-1.0	-40.74	295.52	4.77	-35.97
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CCC2)CC1(F)F	REAL250004693309	1	37	-1.0	-40.78	295.59	4.79	-35.99
CCC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693310	0	32	-1.0	-39.03	275.36	2.68	-36.35
CCC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693310	1	32	-1.0	-39.02	275.43	2.69	-36.33
CC(C)[C@@H]1CCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693311	0	42	-1.0	-42.71	312.92	5.12	-37.59
CC(C)[C@@H]1CCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693311	1	42	-1.0	-42.68	312.99	5.12	-37.56
O=C(C=CC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693312	0	33	-1.0	-44.39	284.94	3.48	-40.91
O=C(C=CC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693312	1	33	-1.0	-44.42	285.01	3.49	-40.93
O=C(C1CC(=O)CC12CCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693313	0	39	-1.0	-50.59	307.45	4.39	-46.20
O=C(C1CC(=O)CC12CCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693313	1	39	-1.0	-50.59	307.52	4.40	-46.19
CC1=CNC2=NC=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=C12	REAL250004693314	0	36	-1.0	-45.73	298.12	3.53	-42.20
CC1=CNC2=NC=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=C12	REAL250004693314	1	36	-1.0	-45.72	298.20	3.54	-42.18
O=C(C1CC2=CC=CN=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693315	0	36	-1.0	-44.45	293.84	3.85	-40.60
O=C(C1CC2=CC=CN=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693315	1	36	-1.0	-44.44	293.92	3.87	-40.57
O=C(C1CC(C2CC2)=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693316	0	35	-1.0	-49.43	294.71	3.95	-45.48
O=C(C1CC(C2CC2)=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693316	1	35	-1.0	-49.48	294.78	3.95	-45.53
O=C(C1COC(=O)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693317	0	28	-1.0	-52.42	245.65	2.10	-50.32
O=C(C1COC(=O)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693317	1	28	-1.0	-52.42	245.72	2.10	-50.32
CC(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCOC1	REAL250004693318	0	37	-1.0	-43.72	292.00	2.14	-41.58
CC(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCOC1	REAL250004693318	1	37	-1.0	-43.75	292.08	2.15	-41.60
O=C(C1COC2COCC21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693319	0	36	-1.0	-46.86	279.23	0.39	-46.47
O=C(C1COC2COCC21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693319	1	36	-1.0	-46.86	279.30	0.39	-46.47
CC1CCOC1CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693320	0	37	-1.0	-47.00	291.22	3.15	-43.85
CC1CCOC1CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693320	1	37	-1.0	-47.03	291.29	3.17	-43.86
COC1CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004693321	0	43	-1.0	-42.80	337.75	3.90	-38.90
COC1CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004693321	1	43	-1.0	-42.82	337.83	3.92	-38.90
O=C(C1CCC2(CC2(F)F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693322	0	37	-1.0	-43.29	304.36	4.97	-38.32
O=C(C1CCC2(CC2(F)F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693322	1	37	-1.0	-43.29	304.43	4.98	-38.31
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CN1N=CC(C#N)=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693332	0	31	-1.0	-42.59	283.22	1.93	-40.66
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CC1=CC2=C(OCC2)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693334	0	38	-1.0	-48.10	311.67	4.28	-43.82
CC1=CC2=C(OCC2)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693334	1	38	-1.0	-48.11	311.74	4.29	-43.82
CC(C)C(C)C(C)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693335	0	44	-1.0	-42.28	325.81	5.27	-37.01
CC(C)C(C)C(C)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693335	1	44	-1.0	-42.31	325.88	5.29	-37.02
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CC1(C)CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CO1	REAL250004693338	0	40	-1.0	-41.73	307.45	2.97	-38.76
CC1(C)CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CO1	REAL250004693338	1	40	-1.0	-41.74	307.53	2.99	-38.75
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CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1C(F)(F)F	REAL250004693340	0	33	-1.0	-41.65	282.69	3.73	-37.92
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1C(F)(F)F	REAL250004693340	1	33	-1.0	-41.67	282.76	3.73	-37.94
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CC12CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(CO1)CCC2	REAL250004693342	0	41	-1.0	-36.38	303.51	2.93	-33.45
CC12CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(CO1)CCC2	REAL250004693342	1	41	-1.0	-36.38	303.58	2.94	-33.44
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CN1C=NC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC=C21	REAL250004693344	0	36	-1.0	-54.80	303.20	5.06	-49.74
CN1C=NC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC=C21	REAL250004693344	1	36	-1.0	-54.84	303.13	5.05	-49.79
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CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CCCO1	REAL250004693347	0	37	-1.0	-43.61	287.99	3.53	-40.08
CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CCCO1	REAL250004693347	1	37	-1.0	-43.63	288.06	3.54	-40.09
O=C(C1=NC2=CC=CNC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693348	0	33	-1.0	-59.98	282.88	2.58	-57.40
O=C(C1=NC2=CC=CNC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693348	1	33	-1.0	-59.95	282.95	2.59	-57.36
O=C(C1C2C3CC1C(=O)C32)N1CCC(C2=N[N-]N=N2)C1	REAL250004693349	0	34	-1.0	-41.47	276.50	3.59	-37.88
O=C(C1C2C3CC1C(=O)C32)N1CCC(C2=NN=N[N-]2)C1	REAL250004693349	1	34	-1.0	-41.45	276.58	3.60	-37.85
O=C(C1=CC=CN2N=NC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004693350	0	32	-1.0	-50.11	282.93	2.49	-47.62
O=C(C1=CC=CN2N=NC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004693350	1	32	-1.0	-50.11	282.85	2.47	-47.64
COCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004693351	0	35	-1.0	-43.97	292.18	1.66	-42.31
COCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004693351	1	35	-1.0	-43.98	292.26	1.66	-42.32
O=C(CC1CC2(CC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693352	0	37	-1.0	-43.58	300.87	5.24	-38.34
O=C(CC1CC2(CC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693352	1	37	-1.0	-43.59	300.95	5.24	-38.35
CC1=NN(C)C(CC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693353	0	36	-1.0	-48.78	302.91	2.85	-45.93
CC1=NN(C)C(CC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693353	1	36	-1.0	-48.81	302.99	2.87	-45.94
CCC(C)CC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693354	0	41	-1.0	-35.59	315.01	4.86	-30.73
CCC(C)CC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693354	1	41	-1.0	-35.62	315.08	4.88	-30.74
CC(C)N(C)C(=O)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693355	0	42	-1.0	-43.27	336.09	3.57	-39.70
CC(C)N(C)C(=O)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693355	1	42	-1.0	-43.30	336.17	3.57	-39.73
O=C(CC1=CSC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693356	0	30	-1.0	-43.66	287.74	4.33	-39.33
O=C(CC1=CSC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693356	1	30	-1.0	-43.67	287.82	4.33	-39.34
O=C(N1CCC(C2=N[N-]N=N2)C1)C12CCC(F)(CC1)C2	REAL250004693357	0	37	-1.0	-43.33	286.82	4.26	-39.07
O=C(N1CCC(C2=NN=N[N-]2)C1)C12CCC(F)(CC1)C2	REAL250004693357	1	37	-1.0	-43.34	286.89	4.27	-39.07
CC(CC(=O)N1CCC(C2=N[N-]N=N2)C1)CC(F)(F)F	REAL250004693358	0	35	-1.0	-45.76	293.22	4.11	-41.65
CC(CC(=O)N1CCC(C2=NN=N[N-]2)C1)CC(F)(F)F	REAL250004693358	1	35	-1.0	-45.75	293.29	4.13	-41.62
CC1(C)CC2(CC2C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693359	0	40	-1.0	-42.99	318.60	5.55	-37.44
CC1(C)CC2(CC2C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693359	1	40	-1.0	-43.02	318.67	5.57	-37.45
O=C(C1CCCC12CCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693360	0	40	-1.0	-42.88	301.89	5.02	-37.86
O=C(C1CCCC12CCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693360	1	40	-1.0	-42.86	301.96	5.03	-37.83
CC1COC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC=C21	REAL250004693361	0	38	-1.0	-48.70	311.14	4.23	-44.47
CC1COC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC=C21	REAL250004693361	1	38	-1.0	-48.69	311.21	4.25	-44.44
C#CC1=CC=C(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004693362	0	36	-1.0	-47.61	316.88	5.87	-41.74
C#CC1=CC=C(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004693362	1	36	-1.0	-47.65	316.95	5.89	-41.76
CC1=NN=C2CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)CN12	REAL250004693363	0	36	-1.0	-47.97	295.35	4.00	-43.97
CC1=NN=C2CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)CN12	REAL250004693363	1	36	-1.0	-48.03	295.42	4.01	-44.02
C=C1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)(C(F)F)C1	REAL250004693364	0	34	-1.0	-42.67	284.14	3.86	-38.81
C=C1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)(C(F)F)C1	REAL250004693364	1	34	-1.0	-42.65	284.21	3.87	-38.78
CC12CC(CC(=O)N3CCC(C4=N[N-]N=N4)C3)(C1)CO2	REAL250004693365	0	38	-1.0	-46.76	303.83	2.96	-43.80
CC12CC(CC(=O)N3CCC(C4=NN=N[N-]4)C3)(C1)CO2	REAL250004693365	1	38	-1.0	-46.79	303.90	2.97	-43.82
O=C([C@@H]1C[C@@H]2CCCCC[C@H]12)N1CCC(C2=N[N-]N=N2)C1	REAL250004693366	0	43	-1.0	-43.05	315.92	5.68	-37.37
O=C([C@@H]1C[C@@H]2CCCCC[C@H]12)N1CCC(C2=NN=N[N-]2)C1	REAL250004693366	1	43	-1.0	-43.08	315.99	5.68	-37.40
O=C(CCC12CCC(CC1)C2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693367	0	43	-1.0	-42.27	326.23	5.96	-36.31
O=C(CCC12CCC(CC1)C2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693367	1	43	-1.0	-42.28	326.31	5.98	-36.30
O=C(CC12CC(C1)C(=O)NC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693368	0	38	-1.0	-48.61	303.33	1.27	-47.34
O=C(CC12CC(C1)C(=O)NC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693368	1	38	-1.0	-48.61	303.40	1.29	-47.32
CC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C#N	REAL250004693369	0	33	-1.0	-41.18	285.20	2.66	-38.52
CC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004693369	1	33	-1.0	-41.21	285.27	2.67	-38.54
O=C([C@@H]1CCC(=O)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693370	0	30	-1.0	-50.78	255.56	2.89	-47.89
O=C([C@@H]1CCC(=O)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693370	1	30	-1.0	-50.80	255.63	2.90	-47.90
O=C(C(F)C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693371	0	33	-1.0	-42.53	271.45	3.76	-38.77
O=C(C(F)C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693371	1	33	-1.0	-42.55	271.52	3.78	-38.77
O=C(C(F)C1CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693372	0	34	-1.0	-42.04	277.15	1.75	-40.29
O=C(C(F)C1CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693372	1	34	-1.0	-42.08	277.22	1.76	-40.32
CCC1(C)CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004693373	0	40	-1.0	-46.73	311.11	4.23	-42.50
CCC1(C)CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004693373	1	40	-1.0	-46.72	311.18	4.23	-42.49
O=C(C1CC2(CCC2)CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693374	0	38	-1.0	-46.03	300.31	3.99	-42.04
O=C(C1CC2(CCC2)CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693374	1	38	-1.0	-46.09	300.38	4.00	-42.09
O=C(CC1CCCCC1(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004693375	0	39	-1.0	-40.57	310.09	5.10	-35.47
O=C(CC1CCCCC1(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004693375	1	39	-1.0	-40.56	310.16	5.11	-35.45
O=C(C1CC2(CC(F)C2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693376	0	37	-1.0	-44.00	302.94	5.00	-39.00
O=C(C1CC2(CC(F)C2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693376	1	37	-1.0	-43.97	303.02	5.02	-38.95
O=C(C1=CC2=CN=NN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693377	0	32	-1.0	-44.26	281.92	2.54	-41.72
O=C(C1=CC2=CN=NN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693377	1	32	-1.0	-44.22	281.84	2.52	-41.70
O=C(C1CCCC2=NC=CC=C21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693378	0	39	-1.0	-44.98	312.56	4.37	-40.61
O=C(C1CCCC2=NC=CC=C21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693378	1	39	-1.0	-44.97	312.64	4.38	-40.59
CN1C=C(SCC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004693379	0	34	-1.0	-46.71	304.51	3.08	-43.63
CN1C=C(SCC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004693379	1	34	-1.0	-46.68	304.43	3.07	-43.61
O=C(CC1CC2(CCC2)CO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693380	0	41	-1.0	-47.24	324.41	4.63	-42.61
O=C(CC1CC2(CCC2)CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693380	1	41	-1.0	-47.21	324.48	4.64	-42.57
O=C(C1=CC=C(CCF)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693381	0	36	-1.0	-44.45	299.52	5.14	-39.31
O=C(C1=CC=C(CCF)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693381	1	36	-1.0	-44.46	299.60	5.15	-39.31
O=C(C1CC2=CSC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693382	0	34	-1.0	-42.31	289.45	4.60	-37.71
O=C(C1CC2=CSC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693382	1	34	-1.0	-42.36	289.52	4.61	-37.75
CC1=CN2C=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC2=N1	REAL250004693383	0	36	-1.0	-43.47	308.53	5.08	-38.39
CC1=CN2C=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC2=N1	REAL250004693383	1	36	-1.0	-43.43	308.60	5.09	-38.34
[N-]=[N+]=NC1=CN=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693384	0	31	-1.0	-39.91	272.73	-0.48	-40.39
[N-]=[N+]=NC1=CN=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693384	1	31	-1.0	-39.93	272.81	-0.46	-40.39
[N-]=[N+]=N[C@H]1CC[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693385	0	38	-1.0	-47.12	308.91	1.01	-46.11
[N-]=[N+]=N[C@H]1CC[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693385	1	38	-1.0	-47.17	308.99	1.02	-46.15
[N-]=[N+]=N[C@H]1CC[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693386	0	38	-1.0	-42.02	311.34	0.74	-41.28
[N-]=[N+]=N[C@H]1CC[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693386	1	38	-1.0	-42.02	311.41	0.76	-41.26
[N-]=[N+]=N[C@@H]1C=CC[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693387	0	36	-1.0	-40.60	302.07	0.73	-39.87
[N-]=[N+]=N[C@@H]1C=CC[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693387	1	36	-1.0	-40.58	302.14	0.75	-39.83
[N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693388	0	32	-1.0	-40.81	277.52	-0.32	-41.13
[N-]=[N+]=N[C@H]1C[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693388	1	32	-1.0	-40.90	277.59	-0.30	-41.20
[N-]=[N+]=NC1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693389	0	35	-1.0	-41.29	289.18	0.10	-41.19
[N-]=[N+]=NC1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693389	1	35	-1.0	-41.34	289.26	0.12	-41.22
CC1=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C2C=CNC2=N1	REAL250004693390	0	35	-1.0	-45.34	295.98	3.53	-41.81
CC1=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C2C=CNC2=N1	REAL250004693390	1	35	-1.0	-45.30	296.05	3.55	-41.75
CC1(C)CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693391	0	45	-1.0	-35.68	330.06	5.58	-30.10
CC1(C)CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693391	1	45	-1.0	-35.70	330.13	5.59	-30.11
CC(C)[C@H]1CC[C@@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693392	0	45	-1.0	-43.21	326.54	5.63	-37.58
CC(C)[C@H]1CC[C@@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693392	1	45	-1.0	-43.23	326.61	5.63	-37.60
COC1=CN=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693393	0	32	-1.0	-42.44	274.63	0.64	-41.80
COC1=CN=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693393	1	32	-1.0	-42.45	274.56	0.63	-41.82
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693394	0	33	-1.0	-41.56	284.06	4.06	-37.50
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693394	1	33	-1.0	-41.57	284.13	4.07	-37.50
CC1CC(=O)NCC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693395	0	37	-1.0	-51.19	286.38	0.72	-50.47
CC1CC(=O)NCC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693395	1	37	-1.0	-51.19	286.45	0.75	-50.44
CC1(C)C(C)(C)C1(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693396	0	39	-1.0	-39.46	300.61	4.54	-34.92
CC1(C)C(C)(C)C1(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693396	1	39	-1.0	-39.44	300.68	4.56	-34.88
COC1(C#N)CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693397	0	35	-1.0	-43.09	298.58	2.08	-41.01
COC1(C#N)CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693397	1	35	-1.0	-43.13	298.65	2.10	-41.03
C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693398	0	34	-1.0	-44.28	269.73	1.89	-42.39
C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693398	1	34	-1.0	-44.28	269.80	1.89	-42.39
CC1(C)CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CO1	REAL250004693399	0	40	-1.0	-45.44	316.49	3.31	-42.13
CC1(C)CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CO1	REAL250004693399	1	40	-1.0	-45.46	316.57	3.33	-42.13
O=C(CC1CCC(=O)NC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693400	0	36	-1.0	-54.59	297.43	1.76	-52.83
O=C(CC1CCC(=O)NC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693400	1	36	-1.0	-54.60	297.50	1.76	-52.84
O=C(C1CCCCC(=O)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693401	0	38	-1.0	-48.08	299.45	3.84	-44.24
O=C(C1CCCCC(=O)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693401	1	38	-1.0	-48.07	299.52	3.84	-44.23
CC1=C2NN=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C2=CC=C1	REAL250004693402	0	36	-1.0	-44.91	303.40	3.50	-41.41
CC1=C2NN=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C2=CC=C1	REAL250004693402	1	36	-1.0	-44.94	303.48	3.52	-41.42
O=C(C1CCC2(CCC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693403	0	38	-1.0	-47.37	301.21	4.24	-43.13
O=C(C1CCC2(CCC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693403	1	38	-1.0	-47.36	301.28	4.24	-43.12
O=C(C1=CC=CC2=C1COC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004693404	0	35	-1.0	-44.22	289.79	3.02	-41.20
O=C(C1=CC=CC2=C1COC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004693404	1	35	-1.0	-44.21	289.87	3.02	-41.19
CC1CCCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693405	0	42	-1.0	-35.73	312.26	5.15	-30.58
CC1CCCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693405	1	42	-1.0	-35.74	312.33	5.16	-30.58
O=C([C@@H]1C[C@@H]1C(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004693406	0	30	-1.0	-48.33	253.84	3.44	-44.89
O=C([C@@H]1C[C@@H]1C(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004693406	1	30	-1.0	-48.35	253.91	3.45	-44.90
O=C(C1=NC2=NC=CN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693407	0	32	-1.0	-47.52	276.38	5.66	-41.86
O=C(C1=NC2=NC=CN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693407	1	32	-1.0	-47.59	276.31	5.65	-41.94
COC(=O)C1CCC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693408	0	39	-1.0	-46.19	313.27	4.07	-42.12
COC(=O)C1CCC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693408	1	39	-1.0	-46.24	313.35	4.09	-42.15
CC1=C(Cl)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1	REAL250004693409	0	30	-1.0	-44.83	272.47	1.72	-43.11
CC1=C(Cl)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1	REAL250004693409	1	30	-1.0	-44.84	272.54	1.73	-43.11
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC(=O)C1	REAL250004693410	0	30	-1.0	-42.36	265.06	1.94	-40.42
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC(=O)C1	REAL250004693410	1	30	-1.0	-42.36	265.13	1.95	-40.41
CC12CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(C1)CCO2	REAL250004693411	0	38	-1.0	-41.70	293.99	2.54	-39.16
CC12CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(C1)CCO2	REAL250004693411	1	38	-1.0	-41.70	294.06	2.56	-39.14
[N-]=[N+]=N[C@@H]1C[C@@]2(C(=O)N3CCC(C4=N[N-]N=N4)C3)C[C@@H]12	REAL250004693412	0	33	-1.0	-45.83	287.62	0.25	-45.58
[N-]=[N+]=N[C@@H]1C[C@@]2(C(=O)N3CCC(C4=NN=N[N-]4)C3)C[C@@H]12	REAL250004693412	1	33	-1.0	-45.80	287.69	0.25	-45.55
O=C(C1=CC(C2CCC2)=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693413	0	36	-1.0	-38.58	299.48	3.89	-34.69
O=C(C1=CC(C2CCC2)=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693413	1	36	-1.0	-38.59	299.55	3.90	-34.69
CC(C)C1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693414	0	37	-1.0	-48.96	304.32	3.74	-45.22
CC(C)C1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693414	1	37	-1.0	-48.92	304.39	3.75	-45.17
CC(C)(C#N)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693415	0	36	-1.0	-49.35	296.73	3.85	-45.50
CC(C)(C#N)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693415	1	36	-1.0	-49.31	296.80	3.86	-45.45
[N-]=[N+]=NC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693416	0	32	-1.0	-40.77	277.66	1.27	-39.50
[N-]=[N+]=NC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693416	1	32	-1.0	-40.76	277.73	1.29	-39.47
[N-]=[N+]=NCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004693417	0	32	-1.0	-42.58	289.35	-0.46	-43.04
[N-]=[N+]=NCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004693417	1	32	-1.0	-42.57	289.42	-0.45	-43.02
[N-]=[N+]=NCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693418	0	31	-1.0	-45.63	272.35	-0.79	-46.42
[N-]=[N+]=NCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693418	1	31	-1.0	-45.61	272.42	-0.78	-46.39
[N-]=[N+]=NCCCCCCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693419	0	40	-1.0	-43.89	336.85	1.54	-42.35
[N-]=[N+]=NCCCCCCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693419	1	40	-1.0	-43.87	336.92	1.56	-42.31
[N-]=[N+]=NCC1=CC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693420	0	35	-1.0	-44.58	301.58	0.84	-43.74
[N-]=[N+]=NCC1=CC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693420	1	35	-1.0	-44.56	301.65	0.86	-43.70
CC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(N=[N+]=[N-])=C1	REAL250004693421	0	35	-1.0	-44.58	302.72	2.27	-42.31
CC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(N=[N+]=[N-])=C1	REAL250004693421	1	35	-1.0	-44.52	302.79	2.27	-42.25
CCOCC(N=[N+]=[N-])C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693422	0	35	-1.0	-41.04	300.88	-1.59	-42.63
CCOCC(N=[N+]=[N-])C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693422	1	35	-1.0	-41.02	300.95	-1.57	-42.59
CN1C=C(C(F)(F)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004693423	0	33	-1.0	-41.98	291.55	2.49	-39.49
CN1C=C(C(F)(F)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004693423	1	33	-1.0	-41.95	291.48	2.47	-39.48
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCCCNC1=O	REAL250004693424	0	40	-1.0	-44.01	296.98	1.03	-42.98
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCCCNC1=O	REAL250004693424	1	40	-1.0	-43.97	297.05	1.05	-42.92
O=C(C1CC(C2CCC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693425	0	40	-1.0	-43.57	316.67	5.74	-37.83
O=C(C1CC(C2CCC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693425	1	40	-1.0	-43.53	316.75	5.75	-37.78
C#CC1=CC=CC(OCC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693426	0	36	-1.0	-49.67	316.91	5.88	-43.79
C#CC1=CC=CC(OCC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693426	1	36	-1.0	-49.67	316.98	5.89	-43.78
O=C(C1CCCC2(CCC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693427	0	43	-1.0	-41.96	325.79	5.82	-36.14
O=C(C1CCCC2(CCC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693427	1	43	-1.0	-41.98	325.87	5.83	-36.15
CNC(=O)NC(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693428	0	35	-1.0	-43.27	293.07	-1.26	-44.53
CNC(=O)NC(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693428	1	35	-1.0	-43.24	293.15	-1.25	-44.49
CNC(=O)N[C@@H](C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693429	0	35	-1.0	-42.65	293.33	-1.24	-43.89
CNC(=O)N[C@@H](C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693429	1	35	-1.0	-42.62	293.40	-1.23	-43.85
CNC(=O)N[C@H](C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693430	0	35	-1.0	-43.25	292.24	-1.29	-44.54
CNC(=O)N[C@H](C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693430	1	35	-1.0	-43.25	292.32	-1.27	-44.52
CC(C)[C@@H](NC(N)=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693431	0	38	-1.0	-41.59	297.88	-1.96	-43.55
CC(C)[C@@H](NC(N)=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693431	1	38	-1.0	-41.58	297.95	-1.95	-43.53
CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CCCC1	REAL250004693432	0	37	-1.0	-36.04	279.07	4.15	-31.89
CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CCCC1	REAL250004693432	1	37	-1.0	-36.03	279.15	4.16	-31.87
CC1CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCS1	REAL250004693433	0	37	-1.0	-42.48	291.56	4.53	-37.95
CC1CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCS1	REAL250004693433	1	37	-1.0	-42.49	291.63	4.53	-37.96
O=C(C1=NN2CC3(CC3)CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693434	0	38	-1.0	-45.11	314.45	4.14	-40.97
O=C(C1=NN2CC3(CC3)CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693434	1	38	-1.0	-45.07	314.52	4.15	-40.92
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2CCC2)CC1	REAL250004693435	0	37	-1.0	-43.76	286.40	4.76	-39.00
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2CCC2)CC1	REAL250004693435	1	37	-1.0	-43.77	286.48	4.78	-38.99
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(C2=CC=NC=C2)CC1	REAL250004693436	0	36	-1.0	-45.48	300.13	3.92	-41.56
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(C2=CC=NC=C2)CC1	REAL250004693436	1	36	-1.0	-45.46	300.06	3.89	-41.57
COC12CCC(C(=O)N3CCC(C4=N[N-]N=N4)C3)(CC1)C2	REAL250004693437	0	41	-1.0	-44.14	311.34	3.01	-41.13
COC12CCC(C(=O)N3CCC(C4=NN=N[N-]4)C3)(CC1)C2	REAL250004693437	1	41	-1.0	-44.16	311.41	3.02	-41.14
CC(C)(F)CCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693438	0	35	-1.0	-42.81	286.22	3.86	-38.95
CC(C)(F)CCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693438	1	35	-1.0	-42.77	286.30	3.88	-38.89
O=C(CC1=CC=C2OC=NC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693439	0	35	-1.0	-50.71	302.45	1.68	-49.03
O=C(CC1=CC=C2OC=NC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693439	1	35	-1.0	-50.74	302.53	1.68	-49.06
COC1CC(CCC(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693440	0	40	-1.0	-45.41	323.92	3.58	-41.83
COC1CC(CCC(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693440	1	40	-1.0	-45.42	323.99	3.60	-41.82
CCCCC[C@@H](O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693441	0	42	-1.0	-46.50	337.37	3.28	-43.22
CCCCC[C@@H](O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693441	1	42	-1.0	-46.50	337.44	3.29	-43.21
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N2C=CC=CC2=N1	REAL250004693442	0	36	-1.0	-45.47	307.87	4.86	-40.61
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N2C=CC=CC2=N1	REAL250004693442	1	36	-1.0	-45.48	307.94	4.87	-40.61
CCC1=C(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004693443	0	35	-1.0	-41.46	292.50	3.69	-37.77
CCC1=C(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004693443	1	35	-1.0	-41.42	292.57	3.71	-37.71
O=C(N1CCC(C2=N[N-]N=N2)C1)C1(F)CC2(CCC2)C1	REAL250004693444	0	37	-1.0	-39.11	300.02	4.83	-34.28
O=C(N1CCC(C2=NN=N[N-]2)C1)C1(F)CC2(CCC2)C1	REAL250004693444	1	37	-1.0	-39.11	300.09	4.84	-34.27
O=C(C1CCCCNC1=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693445	0	37	-1.0	-38.85	276.63	1.51	-37.34
O=C(C1CCCCNC1=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693445	1	37	-1.0	-38.85	276.71	1.52	-37.33
O=C(C1=NNC=C1C1CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693446	0	37	-1.0	-46.03	300.39	3.32	-42.71
O=C(C1=NNC=C1C1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693446	1	37	-1.0	-46.01	300.46	3.32	-42.69
CC1CC(C)(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC(C)O1	REAL250004693447	0	43	-1.0	-43.65	314.38	3.13	-40.52
CC1CC(C)(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC(C)O1	REAL250004693447	1	43	-1.0	-43.68	314.45	3.14	-40.54
O=C(N1CCC(C2=N[N-]N=N2)C1)[C@]12COC[C@H]1C2(F)F	REAL250004693448	0	32	-1.0	-41.14	276.64	1.70	-39.44
O=C(N1CCC(C2=NN=N[N-]2)C1)[C@]12COC[C@H]1C2(F)F	REAL250004693448	1	32	-1.0	-41.13	276.72	1.71	-39.42
O=C(CC1=C2NC=CC=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693449	0	36	-1.0	-59.39	307.10	2.95	-56.44
O=C(CC1=C2NC=CC=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693449	1	36	-1.0	-59.40	307.17	2.96	-56.44
COCC(C)(O)CC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693450	0	37	-1.0	-48.27	300.01	0.25	-48.02
COCC(C)(O)CC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693450	1	37	-1.0	-48.31	300.09	0.26	-48.05
CCC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004693451	0	33	-1.0	-42.66	279.32	4.12	-38.54
CCC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004693451	1	33	-1.0	-42.65	279.40	4.14	-38.51
CCCCN1C=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004693453	0	38	-1.0	-43.06	318.63	2.93	-40.13
CCCCN1C=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004693453	1	38	-1.0	-43.08	318.56	2.92	-40.16
COC(=O)[C@@H]1[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)C1(C)C	REAL250004693454	0	39	-1.0	-47.27	317.17	4.31	-42.96
COC(=O)[C@@H]1[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)C1(C)C	REAL250004693454	1	39	-1.0	-47.34	317.24	4.32	-43.02
CCC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004693455	0	34	-1.0	-49.92	284.16	3.20	-46.72
CCC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004693455	1	34	-1.0	-49.89	284.24	3.21	-46.68
CC1=NOC2(CC(C(=O)N3CCC(C4=N[N-]N=N4)C3)C2)C1	REAL250004693456	0	38	-1.0	-57.05	310.94	3.76	-53.29
CC1=NOC2(CC(C(=O)N3CCC(C4=NN=N[N-]4)C3)C2)C1	REAL250004693456	1	38	-1.0	-57.10	311.01	3.77	-53.33
CCCC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004693457	0	39	-1.0	-45.38	320.88	3.97	-41.41
CCCC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004693457	1	39	-1.0	-45.39	320.96	3.98	-41.41
CCCC1=NN(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693458	0	39	-1.0	-41.31	315.13	3.57	-37.74
CCCC1=NN(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693458	1	39	-1.0	-41.32	315.20	3.57	-37.75
CC(C)CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004693460	0	38	-1.0	-40.85	314.16	4.33	-36.52
CC(C)CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004693460	1	38	-1.0	-40.88	314.23	4.34	-36.54
CC1=C(C2CC2)ON=C1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693461	0	36	-1.0	-41.06	303.86	4.53	-36.53
CC1=C(C2CC2)ON=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693461	1	36	-1.0	-41.11	303.93	4.53	-36.58
O=C(C(F)C1CCOCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693462	0	37	-1.0	-42.27	294.14	2.58	-39.69
O=C(C(F)C1CCOCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693462	1	37	-1.0	-42.28	294.21	2.59	-39.69
CCC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693463	0	35	-1.0	-43.65	292.64	4.16	-39.49
CCC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693463	1	35	-1.0	-43.68	292.72	4.17	-39.51
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SN=C1	REAL250004693464	0	29	-1.0	-40.34	255.66	2.08	-38.26
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SN=C1	REAL250004693464	1	29	-1.0	-40.37	255.59	2.08	-38.29
CC(C)(CCC#N)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693465	0	36	-1.0	-50.08	283.34	3.41	-46.67
CC(C)(CCC#N)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693465	1	36	-1.0	-50.07	283.41	3.43	-46.64
CC(C)(F)C(C)(F)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693466	0	35	-1.0	-38.11	274.30	3.25	-34.86
CC(C)(F)C(C)(F)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693466	1	35	-1.0	-38.10	274.37	3.27	-34.83
N#CC1(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC2CC2C1	REAL250004693467	0	35	-1.0	-40.77	285.47	3.98	-36.79
N#CC1(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC2CC2C1	REAL250004693467	1	35	-1.0	-40.80	285.55	4.00	-36.80
C=C(C)[C@@H]1OCCC[C@H]1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693468	0	41	-1.0	-42.04	324.71	3.62	-38.42
C=C(C)[C@@H]1OCCC[C@H]1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693468	1	41	-1.0	-42.07	324.78	3.62	-38.45
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CC2=NNN=C21	REAL250004693469	0	35	-1.0	-42.43	295.48	1.59	-40.84
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CC2=NNN=C21	REAL250004693469	1	35	-1.0	-42.46	295.55	1.60	-40.86
CC1(C)NC(=O)CC1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693470	0	37	-1.0	-44.47	292.96	0.43	-44.04
CC1(C)NC(=O)CC1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693470	1	37	-1.0	-44.45	293.03	0.44	-44.01
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCC(C2=N[N-]N=N2)C1	REAL250004693471	0	35	-1.0	-48.01	285.19	0.62	-47.39
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCC(C2=NN=N[N-]2)C1	REAL250004693471	1	35	-1.0	-48.01	285.26	0.63	-47.38
CC1CC(CC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)O1	REAL250004693472	0	40	-1.0	-42.22	316.99	3.38	-38.84
CC1CC(CC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)O1	REAL250004693472	1	40	-1.0	-42.24	317.06	3.38	-38.86
O=C(C1=COC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693473	0	27	-1.0	-43.12	250.54	2.33	-40.79
O=C(C1=COC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693473	1	27	-1.0	-43.15	250.61	2.34	-40.81
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)SC(F)=C1	REAL250004693474	0	30	-1.0	-39.01	265.66	3.55	-35.46
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)SC(F)=C1	REAL250004693474	1	30	-1.0	-39.03	265.73	3.55	-35.48
CC1(C)[C@H](C(=O)N2CCC(C3=N[N-]N=N3)C2)[C@@H]1C(F)F	REAL250004693475	0	36	-1.0	-42.30	292.93	4.43	-37.87
CC1(C)[C@H](C(=O)N2CCC(C3=NN=N[N-]3)C2)[C@@H]1C(F)F	REAL250004693475	1	36	-1.0	-42.32	293.00	4.44	-37.88
CN1N=NC2=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)C=CC=C21	REAL250004693476	0	35	-1.0	-57.97	297.96	2.28	-55.69
CN1N=NC2=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)C=CC=C21	REAL250004693476	1	35	-1.0	-57.96	297.89	2.28	-55.68
COC1=NC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004693477	0	35	-1.0	-41.47	294.32	-1.06	-42.53
COC1=NC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004693477	1	35	-1.0	-41.51	294.39	-1.05	-42.56
COC(=O)CC1(CC(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693478	0	39	-1.0	-42.24	318.76	4.42	-37.82
COC(=O)CC1(CC(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693478	1	39	-1.0	-42.25	318.83	4.43	-37.82
CC(CC1=CC=NC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693479	0	38	-1.0	-37.39	312.36	4.14	-33.25
CC(CC1=CC=NC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693479	1	38	-1.0	-37.42	312.43	4.15	-33.27
O=C(C1C2C3CC1CC32)N1CCC(C2=N[N-]N=N2)C1	REAL250004693480	0	35	-1.0	-43.44	275.23	4.63	-38.81
O=C(C1C2C3CC1CC32)N1CCC(C2=NN=N[N-]2)C1	REAL250004693480	1	35	-1.0	-43.48	275.30	4.65	-38.83
O=C(C1CC(N2C=CN=C2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693481	0	37	-1.0	-46.00	305.59	5.03	-40.97
O=C(C1CC(N2C=CN=C2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693481	1	37	-1.0	-46.01	305.66	5.04	-40.97
CC(C)CCCOCC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693482	0	42	-1.0	-45.57	337.36	5.00	-40.57
CC(C)CCCOCC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004693482	1	42	-1.0	-45.61	337.43	5.02	-40.59
CC1=CC=CC(C(O)C(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004693483	0	37	-1.0	-42.56	301.28	3.05	-39.51
CC1=CC=CC(C(O)C(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004693483	1	37	-1.0	-42.58	301.35	3.07	-39.51
CC1=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=CN1C	REAL250004693484	0	34	-1.0	-46.22	278.96	3.76	-42.46
CC1=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=CN1C	REAL250004693484	1	34	-1.0	-46.16	279.03	3.78	-42.38
CCC1=CC=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004693485	0	36	-1.0	-45.65	302.68	5.22	-40.43
CCC1=CC=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004693485	1	36	-1.0	-45.63	302.75	5.23	-40.40
CC1CCCC(O)(C(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004693486	0	43	-1.0	-40.91	316.88	2.16	-38.75
CC1CCCC(O)(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004693486	1	43	-1.0	-40.95	316.95	2.16	-38.79
O=C(CC1=CN=NS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004693487	0	28	-1.0	-47.32	259.48	1.43	-45.89
O=C(CC1=CN=NS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004693487	1	28	-1.0	-47.35	259.55	1.43	-45.92
CCOC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004693488	0	34	-1.0	-48.44	292.73	3.95	-44.49
CCOC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004693488	1	34	-1.0	-48.45	292.81	3.96	-44.49
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CCC(=CC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004693491	0	40	-1.0	-41.91	325.61	6.33	-35.58
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CCN1C=C(CNC(=O)CCC2=NN=N[N-]2)C(=O)NC1=O	REAL250004693493	1	35	-1.0	-49.50	308.12	-0.32	-49.82
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COC(=O)[C@]1(NC(=O)CCC2=N[N-]N=N2)C[C@@H](O)C1	REAL250004693496	0	33	-1.0	-40.88	282.18	-0.93	-41.81
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COC(=O)C1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1F	REAL250004693513	1	32	-1.0	-44.59	291.21	3.27	-41.32
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CCC(NC(=O)CCC1=N[N-]N=N1)C1CCCOC1	REAL250004693516	0	39	-1.0	-39.00	301.98	2.10	-36.90
CCC(NC(=O)CCC1=NN=N[N-]1)C1CCCOC1	REAL250004693516	1	39	-1.0	-38.96	302.04	2.12	-36.84
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NS(=O)(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004693519	1	31	-1.0	-47.30	285.23	-3.86	-51.16
N#CCC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004693520	0	29	-1.0	-53.41	269.64	3.37	-50.04
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C#CCC1(O)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004693522	0	35	-1.0	-39.90	288.72	1.49	-38.41
C#CCC1(O)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004693522	1	35	-1.0	-39.92	288.78	1.51	-38.41
COC(=O)C1(O)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693523	0	33	-1.0	-44.50	284.85	-0.17	-44.67
COC(=O)C1(O)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693523	1	33	-1.0	-44.55	284.91	-0.16	-44.71
CC(C)(C)C12CC(NC(=O)CCC3=N[N-]N=N3)(C1)C2	REAL250004693524	0	39	-1.0	-39.83	317.18	3.85	-35.98
CC(C)(C)C12CC(NC(=O)CCC3=NN=N[N-]3)(C1)C2	REAL250004693524	1	39	-1.0	-39.81	317.23	3.86	-35.95
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O=C(CCC1=N[N-]N=N1)NC1COC2(CCC2)C1	REAL250004693530	0	34	-1.0	-39.50	280.60	1.28	-38.22
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COC1=NN(C)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004693532	0	30	-1.0	-42.87	264.90	-0.83	-43.70
COC1=NN(C)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004693532	1	30	-1.0	-42.86	264.84	-0.84	-43.70
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COC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1C#N	REAL250004693535	0	34	-1.0	-44.09	307.30	2.41	-41.68
COC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1C#N	REAL250004693535	1	34	-1.0	-44.14	307.36	2.42	-41.72
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COC1(C(F)(F)F)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693538	0	33	-1.0	-38.87	282.52	1.71	-37.16
COC1(C(F)(F)F)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693538	1	33	-1.0	-38.88	282.58	1.72	-37.16
CC(=O)N1C[C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@@H]2C1	REAL250004693539	0	37	-1.0	-49.77	300.62	2.32	-47.45
CC(=O)N1C[C@@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@@H]2C1	REAL250004693539	1	37	-1.0	-49.75	300.68	2.33	-47.42
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N#CC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC=C1C1CC1	REAL250004693542	1	34	-1.0	-44.13	299.83	4.91	-39.22
CCSC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004693543	0	36	-1.0	-39.36	319.27	4.56	-34.80
CCSC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004693543	1	36	-1.0	-39.36	319.32	4.58	-34.78
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NS(=O)(=O)N1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004693545	0	33	-1.0	-44.33	283.15	-3.31	-47.64
NS(=O)(=O)N1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004693545	1	33	-1.0	-44.32	283.20	-3.30	-47.62
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CC1(C2=CC=CC=C2)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693547	0	39	-1.0	-42.68	308.92	6.32	-36.36
CC1(C2=CC=CC=C2)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693547	1	39	-1.0	-42.65	308.98	6.34	-36.31
CC1CCN(C(=O)CCC2=N[N-]N=N2)CC1C1=CC=CC=C1	REAL250004693548	0	42	-1.0	-39.90	331.32	6.73	-33.17
CC1CCN(C(=O)CCC2=NN=N[N-]2)CC1C1=CC=CC=C1	REAL250004693548	1	42	-1.0	-39.91	331.38	6.74	-33.17
COC1COCCC1N(C)C(=O)CCC1=N[N-]N=N1	REAL250004693549	0	37	-1.0	-41.48	296.83	0.83	-40.65
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CNC(=O)[C@H](CC1=CNC=N1)NC(=O)CCC1=N[N-]N=N1	REAL250004693589	0	36	-1.0	-51.52	315.50	-0.36	-51.88
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COCCC(NC(=O)CCC1=NN=N[N-]1)C1=CC=CN=C1	REAL250004693603	0	38	-1.0	-41.90	326.29	1.98	-39.92
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CC(C)(CNS(N)(=O)=O)NC(=O)CCC1=NN=N[N-]1	REAL250004693605	1	35	-1.0	-47.28	300.32	-5.16	-52.44
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CN(CCS(N)(=O)=O)C(=O)CCC1=NN=N[N-]1	REAL250004693613	1	30	-1.0	-48.01	272.55	-3.20	-51.21
CN(CC(C)(C)S(C)(=O)=O)C(=O)CCC1=N[N-]N=N1	REAL250004693614	0	37	-1.0	-45.08	295.48	0.74	-44.34
CN(CC(C)(C)S(C)(=O)=O)C(=O)CCC1=NN=N[N-]1	REAL250004693614	1	37	-1.0	-45.05	295.54	0.75	-44.30
O=C(CCC1=N[N-]N=N1)NC1=CSC=C1Cl	REAL250004693615	0	23	-1.0	-37.25	235.54	2.07	-35.18
O=C(CCC1=NN=N[N-]1)NC1=CSC=C1Cl	REAL250004693615	1	23	-1.0	-37.24	235.59	2.08	-35.16
O=C(CCC1=N[N-]N=N1)N1CCOC(C(F)(F)F)CC1	REAL250004693616	0	33	-1.0	-43.93	281.37	2.58	-41.35
O=C(CCC1=NN=N[N-]1)N1CCOC(C(F)(F)F)CC1	REAL250004693616	1	33	-1.0	-43.93	281.42	2.60	-41.33
CC(C)(C)OC(=O)C1CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004693617	0	41	-1.0	-40.78	334.17	3.83	-36.95
CC(C)(C)OC(=O)C1CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693617	1	41	-1.0	-40.80	334.22	3.85	-36.95
CC(C)(C)OC(=O)[C@H]1C[C@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004693619	0	41	-1.0	-40.81	334.11	3.84	-36.97
CC(C)(C)OC(=O)[C@H]1C[C@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693619	1	41	-1.0	-40.79	334.17	3.85	-36.94
O=C(CCC1=N[N-]N=N1)NNC(=S)NC1=CC=CC=N1	REAL250004693620	0	31	-1.0	-45.74	287.61	3.60	-42.14
O=C(CCC1=NN=N[N-]1)NNC(=S)NC1=CC=CC=N1	REAL250004693620	1	31	-1.0	-45.71	287.67	3.62	-42.09
O=C(CCC1=N[N-]N=N1)NCC1CC2CCCC2O1	REAL250004693621	0	37	-1.0	-40.11	297.95	1.86	-38.25
O=C(CCC1=NN=N[N-]1)NCC1CC2CCCC2O1	REAL250004693621	1	37	-1.0	-40.11	298.01	1.88	-38.23
COC1=CC=C(CCNC(=O)CCC2=N[N-]N=N2)C=C1O	REAL250004693622	0	37	-1.0	-44.22	319.35	0.60	-43.62
COC1=CC=C(CCNC(=O)CCC2=NN=N[N-]2)C=C1O	REAL250004693622	1	37	-1.0	-44.26	319.41	0.62	-43.64
CC1C2=CC=C(F)C=C2CCN1C(=O)CCC1=N[N-]N=N1	REAL250004693623	0	36	-1.0	-39.55	299.19	5.76	-33.79
CC1C2=CC=C(F)C=C2CCN1C(=O)CCC1=NN=N[N-]1	REAL250004693623	1	36	-1.0	-39.53	299.24	5.77	-33.76
O=C(CCC1=N[N-]N=N1)NCC1=CC=C(O)C(Cl)=C1	REAL250004693624	0	30	-1.0	-40.51	284.64	0.39	-40.12
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(O)C(Cl)=C1	REAL250004693624	1	30	-1.0	-40.52	284.69	0.41	-40.11
C[C@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004693625	0	34	-1.0	-44.14	295.74	4.35	-39.79
C[C@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004693625	1	34	-1.0	-44.19	295.80	4.37	-39.82
O=C(CCC1=N[N-]N=N1)N1CC(O)(C2=CC=C(F)C=C2)C1	REAL250004693626	0	34	-1.0	-42.64	295.29	2.36	-40.28
O=C(CCC1=NN=N[N-]1)N1CC(O)(C2=CC=C(F)C=C2)C1	REAL250004693626	1	34	-1.0	-42.62	295.34	2.38	-40.24
C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004693627	0	34	-1.0	-46.30	293.76	3.96	-42.34
C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004693627	1	34	-1.0	-46.33	293.82	3.98	-42.35
CCCC1(CCC)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693628	0	44	-1.0	-41.16	328.73	6.55	-34.61
CCCC1(CCC)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693628	1	44	-1.0	-41.16	328.79	6.56	-34.60
CNC(=O)CN(CC(=O)NC)C(=O)CCC1=N[N-]N=N1	REAL250004693629	0	36	-1.0	-51.54	314.54	-1.45	-52.99
CNC(=O)CN(CC(=O)NC)C(=O)CCC1=NN=N[N-]1	REAL250004693629	1	36	-1.0	-51.51	314.60	-1.44	-52.95
CN1N=NN=C1C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004693630	0	37	-1.0	-50.47	305.02	2.19	-48.28
CN1N=NN=C1C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004693630	1	37	-1.0	-50.50	305.08	2.21	-48.29
O=C(CCC1=N[N-]N=N1)N1CCC2(CCNC2=O)CC1	REAL250004693631	0	37	-1.0	-44.97	288.75	0.77	-44.20
O=C(CCC1=NN=N[N-]1)N1CCC2(CCNC2=O)CC1	REAL250004693631	1	37	-1.0	-44.97	288.80	0.79	-44.18
CN(C)C1=CN=C(CNC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004693632	0	35	-1.0	-43.01	299.09	0.26	-42.75
CN(C)C1=CN=C(CNC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004693632	1	35	-1.0	-43.04	299.14	0.27	-42.77
CCC1(CC)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693633	0	38	-1.0	-40.91	285.74	5.04	-35.87
CCC1(CC)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693633	1	38	-1.0	-40.87	285.80	5.06	-35.81
CC1=CC(F)=C(C#N)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004693634	0	30	-1.0	-42.72	276.00	3.84	-38.88
CC1=CC(F)=C(C#N)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004693634	1	30	-1.0	-42.73	276.05	3.86	-38.87
O=C(CCC1=N[N-]N=N1)NC1(CCO)CCCCC1	REAL250004693635	0	39	-1.0	-41.78	297.03	0.86	-40.92
O=C(CCC1=NN=N[N-]1)NC1(CCO)CCCCC1	REAL250004693635	1	39	-1.0	-41.78	297.09	0.87	-40.91
O=C(CCC1=N[N-]N=N1)NCCCC1CCOC1=O	REAL250004693636	0	35	-1.0	-46.44	295.97	2.34	-44.10
O=C(CCC1=NN=N[N-]1)NCCCC1CCOC1=O	REAL250004693636	1	35	-1.0	-46.43	296.03	2.35	-44.08
CCOC(=O)C(CC1CC1)NC(=O)CCC1=N[N-]N=N1	REAL250004693637	0	38	-1.0	-39.05	324.28	3.99	-35.06
CCOC(=O)C(CC1CC1)NC(=O)CCC1=NN=N[N-]1	REAL250004693637	1	38	-1.0	-38.99	324.33	4.01	-34.98
O=C(CCC1=N[N-]N=N1)NCC1=NC=C(Cl)S1	REAL250004693638	0	25	-1.0	-38.33	259.43	0.45	-37.88
O=C(CCC1=NN=N[N-]1)NCC1=NC=C(Cl)S1	REAL250004693638	1	25	-1.0	-38.35	259.49	0.46	-37.89
CC1=CC(NNC(=O)CCC2=N[N-]N=N2)=NC(CO)=N1	REAL250004693639	0	33	-1.0	-42.92	295.46	-1.54	-44.46
CC1=CC(NNC(=O)CCC2=NN=N[N-]2)=NC(CO)=N1	REAL250004693639	1	33	-1.0	-42.88	295.52	-1.53	-44.41
O=C(CCC1=N[N-]N=N1)NNC1=CC=C(F)C=N1	REAL250004693640	0	27	-1.0	-39.11	252.14	1.55	-37.56
O=C(CCC1=NN=N[N-]1)NNC1=CC=C(F)C=N1	REAL250004693640	1	27	-1.0	-39.11	252.19	1.56	-37.55
CC1=NC=CN=C1C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004693641	0	33	-1.0	-40.73	284.15	0.40	-40.33
CC1=NC=CN=C1C(C)NC(=O)CCC1=NN=N[N-]1	REAL250004693641	1	33	-1.0	-40.73	284.20	0.42	-40.31
C[C@@H]1CC(C)(C)C[C@](C)(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004693642	0	44	-1.0	-38.69	323.75	4.30	-34.39
C[C@@H]1CC(C)(C)C[C@](C)(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693642	1	44	-1.0	-38.68	323.81	4.31	-34.37
CONC(=O)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004693643	0	37	-1.0	-49.39	305.93	1.96	-47.43
CONC(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004693643	1	37	-1.0	-49.39	305.99	1.98	-47.41
CC(C)OC1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004693644	0	39	-1.0	-38.78	316.82	2.22	-36.56
CC(C)OC1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004693644	1	39	-1.0	-38.76	316.88	2.23	-36.53
CC1(C(F)(F)F)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693645	0	32	-1.0	-38.43	277.51	3.50	-34.93
CC1(C(F)(F)F)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693645	1	32	-1.0	-38.46	277.56	3.51	-34.95
CC1CN(C(=O)CCC2=N[N-]N=N2)CC2=CC=CC=C21	REAL250004693646	0	36	-1.0	-39.55	294.10	5.74	-33.81
CC1CN(C(=O)CCC2=NN=N[N-]2)CC2=CC=CC=C21	REAL250004693646	1	36	-1.0	-39.55	294.16	5.76	-33.79
O=C(CCC1=N[N-]N=N1)NC1=CC=C2CCCCC2=N1	REAL250004693647	0	35	-1.0	-45.43	290.74	4.70	-40.73
O=C(CCC1=NN=N[N-]1)NC1=CC=C2CCCCC2=N1	REAL250004693647	1	35	-1.0	-45.47	290.80	4.71	-40.76
O=C(CCC1=NN=N[N-]1)NOC1=CC=CC=C1F	REAL250004693648	0	27	-1.0	-44.73	255.35	3.58	-41.15
O=C(CCC1=N[N-]N=N1)NOC1=CC=CC=C1F	REAL250004693648	1	27	-1.0	-44.73	255.30	3.56	-41.17
C=CC(C)(C)CCCNC(=O)CCC1=N[N-]N=N1	REAL250004693649	0	38	-1.0	-38.90	304.57	3.32	-35.58
C=CC(C)(C)CCCNC(=O)CCC1=NN=N[N-]1	REAL250004693649	1	38	-1.0	-38.87	304.62	3.33	-35.54
COCC(C)(C)CCNC(=O)CCC1=N[N-]N=N1	REAL250004693650	0	38	-1.0	-39.94	306.01	1.32	-38.62
COCC(C)(C)CCNC(=O)CCC1=NN=N[N-]1	REAL250004693650	1	38	-1.0	-39.94	306.06	1.33	-38.61
CC1=CSC(C2CCN(C(=O)CCC3=N[N-]N=N3)C2)=N1	REAL250004693651	0	35	-1.0	-41.53	306.71	3.30	-38.23
CC1=CSC(C2CCN(C(=O)CCC3=NN=N[N-]3)C2)=N1	REAL250004693651	1	35	-1.0	-41.52	306.77	3.32	-38.20
CNC(=O)C1=CC(NC(=O)CCC2=N[N-]N=N2)=NN1	REAL250004693652	0	30	-1.0	-46.44	270.11	-1.86	-48.30
CNC(=O)C1=CC(NC(=O)CCC2=NN=N[N-]2)=NN1	REAL250004693652	1	30	-1.0	-46.46	270.17	-1.85	-48.31
CN(C)C1=CC=C(F)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004693653	0	34	-1.0	-40.05	291.03	2.48	-37.57
CN(C)C1=CC=C(F)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004693653	1	34	-1.0	-40.06	291.08	2.50	-37.56
O=C(CCC1=N[N-]N=N1)NC1=NC2=CC(Cl)=CC=C2N1	REAL250004693654	0	29	-1.0	-37.76	273.94	4.52	-33.24
O=C(CCC1=NN=N[N-]1)NC1=NC2=CC(Cl)=CC=C2N1	REAL250004693654	1	29	-1.0	-37.83	274.00	4.53	-33.30
CCC1COCCN1CCNC(=O)CCC1=N[N-]N=N1	REAL250004693656	0	41	-1.0	-39.56	320.96	-0.72	-40.28
CCC1COCCN1CCNC(=O)CCC1=NN=N[N-]1	REAL250004693656	1	41	-1.0	-39.65	321.02	-0.70	-40.35
C[C@@H]1CC(C)(C)C[C@@](C)(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004693657	0	44	-1.0	-39.09	318.31	5.16	-33.93
C[C@@H]1CC(C)(C)C[C@@](C)(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693657	1	44	-1.0	-39.11	318.36	5.18	-33.93
O=C(CCC1=N[N-]N=N1)N1CCC2CS(=O)(=O)CC2C1	REAL250004693658	0	36	-1.0	-47.17	298.64	0.49	-46.68
O=C(CCC1=NN=N[N-]1)N1CCC2CS(=O)(=O)CC2C1	REAL250004693658	1	36	-1.0	-47.17	298.69	0.51	-46.66
CC1(C)COC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004693659	0	36	-1.0	-39.92	295.16	1.14	-38.78
CC1(C)COC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004693659	1	36	-1.0	-39.93	295.21	1.16	-38.77
CCN(CC)C(=O)CNC(=O)CCC1=N[N-]N=N1	REAL250004693660	0	35	-1.0	-41.73	294.70	1.17	-40.56
CCN(CC)C(=O)CNC(=O)CCC1=NN=N[N-]1	REAL250004693660	1	35	-1.0	-41.75	294.76	1.18	-40.57
CCOC1=CC=C(N(C)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004693661	0	36	-1.0	-40.54	305.04	4.53	-36.01
CCOC1=CC=C(N(C)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004693661	1	36	-1.0	-40.53	305.10	4.55	-35.98
O=C(CCC1=N[N-]N=N1)NC1CC(NC2=CC=CC=C2)C1	REAL250004693662	0	38	-1.0	-40.48	318.36	3.00	-37.48
O=C(CCC1=NN=N[N-]1)NC1CC(NC2=CC=CC=C2)C1	REAL250004693662	1	38	-1.0	-40.45	318.42	3.02	-37.43
O=C(CCC1=N[N-]N=N1)N1CCNC(=O)CC12CCC2	REAL250004693663	0	37	-1.0	-39.67	286.61	0.87	-38.80
O=C(CCC1=NN=N[N-]1)N1CCNC(=O)CC12CCC2	REAL250004693663	1	37	-1.0	-39.69	286.66	0.88	-38.81
CS(=N)(=O)N1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004693664	0	35	-1.0	-49.29	294.66	-1.68	-50.97
CS(=N)(=O)N1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004693664	1	35	-1.0	-49.31	294.72	-1.67	-50.98
O=C(CCC1=N[N-]N=N1)N1CCOC(C(F)F)C1	REAL250004693665	0	30	-1.0	-40.12	259.33	1.40	-38.72
O=C(CCC1=NN=N[N-]1)N1CCOC(C(F)F)C1	REAL250004693665	1	30	-1.0	-40.14	259.39	1.42	-38.72
O=C(CCC1=N[N-]N=N1)N1CCC2(CS(=O)(=O)C2)C1	REAL250004693666	0	33	-1.0	-45.80	284.37	-0.16	-45.96
O=C(CCC1=NN=N[N-]1)N1CCC2(CS(=O)(=O)C2)C1	REAL250004693666	1	33	-1.0	-45.85	284.43	-0.15	-46.00
CCOC(=O)C(C)C1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693667	0	38	-1.0	-44.74	322.27	4.10	-40.64
CCOC(=O)C(C)C1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693667	1	38	-1.0	-44.74	322.33	4.12	-40.62
CCN(C(=O)CCC1=N[N-]N=N1)C1=CC=C(F)C(C)=C1	REAL250004693668	0	35	-1.0	-38.99	299.83	5.84	-33.15
CCN(C(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C(C)=C1	REAL250004693668	1	35	-1.0	-38.96	299.88	5.85	-33.11
COC(=O)[C@]12CCC[C@H]1N(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004693669	0	39	-1.0	-47.24	314.74	4.39	-42.85
COC(=O)[C@]12CCC[C@H]1N(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004693669	1	39	-1.0	-47.27	314.80	4.40	-42.87
COCC1(N(C)C(=O)CCC2=N[N-]N=N2)CCC1	REAL250004693670	0	36	-1.0	-40.84	288.19	2.48	-38.36
COCC1(N(C)C(=O)CCC2=NN=N[N-]2)CCC1	REAL250004693670	1	36	-1.0	-40.83	288.24	2.49	-38.34
CC(=O)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004693671	0	34	-1.0	-45.24	279.41	3.32	-41.92
CC(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004693671	1	34	-1.0	-45.22	279.47	3.33	-41.89
CC(C)(C)C1=CC=C(CNC(=O)CCC2=N[N-]N=N2)S1	REAL250004693672	0	38	-1.0	-38.51	328.87	4.45	-34.06
CC(C)(C)C1=CC=C(CNC(=O)CCC2=NN=N[N-]2)S1	REAL250004693672	1	38	-1.0	-38.54	328.93	4.46	-34.08
C[C@H](C1=CC=C(Cl)C=C1)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004693673	0	35	-1.0	-39.67	300.84	5.51	-34.16
C[C@H](C1=CC=C(Cl)C=C1)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004693673	1	35	-1.0	-39.65	300.90	5.53	-34.12
CC(=O)C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693674	0	34	-1.0	-39.61	279.38	3.30	-36.31
CC(=O)C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693674	1	34	-1.0	-39.62	279.44	3.32	-36.30
CC(C)(O)C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693675	0	39	-1.0	-41.15	295.48	1.23	-39.92
CC(C)(O)C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693675	1	39	-1.0	-41.17	295.54	1.24	-39.93
O=C(CCC1=N[N-]N=N1)N1CCOC(CCO)C1	REAL250004693676	0	34	-1.0	-40.14	279.92	-1.36	-41.50
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O=C(CCC1=NN=N[N-]1)NCC1=CC=C2OC(=O)NC2=C1	REAL250004693677	1	32	-1.0	-43.61	289.43	0.22	-43.39
CC(CN(C)C(=O)CCC1=N[N-]N=N1)C(C)(C)C	REAL250004693678	0	40	-1.0	-39.72	299.91	4.49	-35.23
CC(CN(C)C(=O)CCC1=NN=N[N-]1)C(C)(C)C	REAL250004693678	1	40	-1.0	-39.75	299.96	4.51	-35.24
CCC(NC(=O)CCC1=N[N-]N=N1)C(O)C1=CC=CC=C1	REAL250004693679	0	39	-1.0	-40.17	313.53	2.38	-37.79
CCC(NC(=O)CCC1=NN=N[N-]1)C(O)C1=CC=CC=C1	REAL250004693679	1	39	-1.0	-40.21	313.59	2.40	-37.81
O=C(CCC1=N[N-]N=N1)N1CCC(CO)(CO)CC1	REAL250004693680	0	37	-1.0	-41.87	287.02	-1.36	-43.23
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O=C(CCC1=NN=N[N-]1)NCC1=CC=CC2=NC=CC=C12	REAL250004693681	1	34	-1.0	-41.18	295.57	2.92	-38.26
CCOC1CC2(CC2NC(=O)CCC2=N[N-]N=N2)C1	REAL250004693682	0	37	-1.0	-39.48	312.40	2.48	-37.00
CCOC1CC2(CC2NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693682	1	37	-1.0	-39.49	312.46	2.49	-37.00
CN1C2=CC=CC=C2N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004693683	0	32	-1.0	-48.70	280.56	5.75	-42.95
CN1C2=CC=CC=C2N=C1NC(=O)CCC1=N[N-]N=N1	REAL250004693683	1	32	-1.0	-48.70	280.50	5.74	-42.96
CC1=CC(C#N)=CC=C1CCNC(=O)CCC1=N[N-]N=N1	REAL250004693684	0	36	-1.0	-42.46	315.26	4.30	-38.16
CC1=CC(C#N)=CC=C1CCNC(=O)CCC1=NN=N[N-]1	REAL250004693684	1	36	-1.0	-42.45	315.32	4.32	-38.13
O=C(CCC1=N[N-]N=N1)NCCC1CNC(=O)C1	REAL250004693685	0	33	-1.0	-46.44	280.71	-1.21	-47.65
O=C(CCC1=NN=N[N-]1)NCCC1CNC(=O)C1	REAL250004693685	1	33	-1.0	-46.44	280.77	-1.20	-47.64
O=C(CCC1=N[N-]N=N1)NC[C@]12CCC[C@H]1OCC2	REAL250004693686	0	37	-1.0	-38.93	295.43	1.79	-37.14
O=C(CCC1=NN=N[N-]1)NC[C@]12CCC[C@H]1OCC2	REAL250004693686	1	37	-1.0	-38.89	295.49	1.81	-37.08
O=C(CCC1=N[N-]N=N1)NCC1=NC2=C(CCCC2)S1	REAL250004693687	0	35	-1.0	-40.42	306.11	2.43	-37.99
O=C(CCC1=NN=N[N-]1)NCC1=NC2=C(CCCC2)S1	REAL250004693687	1	35	-1.0	-40.42	306.17	2.45	-37.97
CC1CC2=CC(CNC(=O)CCC3=N[N-]N=N3)=CC=C2O1	REAL250004693688	0	37	-1.0	-40.34	314.60	3.30	-37.04
CC1CC2=CC(CNC(=O)CCC3=NN=N[N-]3)=CC=C2O1	REAL250004693688	1	37	-1.0	-40.41	314.65	3.32	-37.09
O=C(CCC1=N[N-]N=N1)NCC1CC2(C1)OCCO2	REAL250004693689	0	35	-1.0	-40.98	294.10	0.48	-40.50
O=C(CCC1=NN=N[N-]1)NCC1CC2(C1)OCCO2	REAL250004693689	1	35	-1.0	-40.99	294.15	0.50	-40.49
COC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1Cl	REAL250004693690	0	33	-1.0	-40.70	303.12	2.55	-38.15
COC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1Cl	REAL250004693690	1	33	-1.0	-40.74	303.18	2.56	-38.18
CC1=CC(F)=CC=C1[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004693691	0	35	-1.0	-39.09	297.17	4.15	-34.94
CC1=CC(F)=CC=C1[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004693691	1	35	-1.0	-39.08	297.23	4.17	-34.91
CC1=CC(F)=CC=C1[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004693692	0	35	-1.0	-40.58	298.84	4.51	-36.07
CC1=CC(F)=CC=C1[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004693692	1	35	-1.0	-40.66	298.90	4.52	-36.14
COC(=O)C1CN(C(=O)CCC2=N[N-]N=N2)CC1C	REAL250004693693	0	35	-1.0	-43.81	292.92	3.25	-40.56
COC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)CC1C	REAL250004693693	1	35	-1.0	-43.83	292.98	3.26	-40.57
COC1=CC=C([C@H](C)NC(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004693694	0	39	-1.0	-40.23	324.68	3.58	-36.65
COC1=CC=C([C@H](C)NC(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004693694	1	39	-1.0	-40.25	324.74	3.59	-36.66
O=C(CCC1=N[N-]N=N1)NCCC1=NC2=C(CCC2)S1	REAL250004693695	0	35	-1.0	-43.47	309.72	2.61	-40.86
O=C(CCC1=NN=N[N-]1)NCCC1=NC2=C(CCC2)S1	REAL250004693695	1	35	-1.0	-43.48	309.78	2.63	-40.85
O=C(CCC1=N[N-]N=N1)NCC1=C(F)C=C(F)C=C1F	REAL250004693696	0	29	-1.0	-38.95	274.61	2.81	-36.14
O=C(CCC1=NN=N[N-]1)NCC1=C(F)C=C(F)C=C1F	REAL250004693696	1	29	-1.0	-38.92	274.67	2.82	-36.10
O=C(CCC1=N[N-]N=N1)NCCN1CCC2=CC=CC=C21	REAL250004693697	0	38	-1.0	-41.76	313.11	2.51	-39.25
O=C(CCC1=NN=N[N-]1)NCCN1CCC2=CC=CC=C21	REAL250004693697	1	38	-1.0	-41.80	313.16	2.53	-39.27
O=C(CCC1=N[N-]N=N1)NCC1C=CC2CC1CO2	REAL250004693698	0	35	-1.0	-39.74	282.65	1.42	-38.32
O=C(CCC1=NN=N[N-]1)NC[C@@H]1C=C[C@H]2C[C@@H]1CO2	REAL250004693698	1	35	-1.0	-40.85	281.23	1.41	-39.44
CN(C)C(=O)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004693699	0	35	-1.0	-43.49	300.08	1.74	-41.75
CN(C)C(=O)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004693699	1	35	-1.0	-43.51	300.02	1.73	-41.78
CN(C)C(CCNC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004693700	0	36	-1.0	-39.59	299.78	0.27	-39.32
CN(C)C(CCNC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004693700	1	36	-1.0	-39.61	299.84	0.28	-39.33
O=C(CCC1=N[N-]N=N1)NCC1C[C@@H]2COC[C@@H]2O1	REAL250004693701	0	35	-1.0	-40.70	287.47	-0.77	-41.47
O=C(CCC1=NN=N[N-]1)NCC1C[C@@H]2COC[C@@H]2O1	REAL250004693701	1	35	-1.0	-40.67	287.53	-0.76	-41.43
CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1C#N	REAL250004693703	0	33	-1.0	-41.91	297.60	3.59	-38.32
CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1C#N	REAL250004693703	1	33	-1.0	-41.94	297.66	3.60	-38.34
O=C(CCC1=N[N-]N=N1)NC[C@@H]1C[C@H]1C(F)(F)F	REAL250004693704	0	29	-1.0	-39.43	268.40	2.27	-37.16
O=C(CCC1=NN=N[N-]1)NC[C@@H]1C[C@H]1C(F)(F)F	REAL250004693704	1	29	-1.0	-39.44	268.45	2.29	-37.15
O=C(CCC1=N[N-]N=N1)NCC1=CC2=CC=CC=C2OC1=O	REAL250004693705	0	34	-1.0	-48.98	304.36	4.14	-44.84
O=C(CCC1=NN=N[N-]1)NCC1=CC2=CC=CC=C2OC1=O	REAL250004693705	1	34	-1.0	-49.04	304.42	4.15	-44.89
CC(C)(CNC(=O)CCC1=N[N-]N=N1)CS(C)(=O)=O	REAL250004693706	0	37	-1.0	-47.07	306.63	-0.29	-47.36
CC(C)(CNC(=O)CCC1=NN=N[N-]1)CS(C)(=O)=O	REAL250004693706	1	37	-1.0	-47.02	306.69	-0.28	-47.30
CC1=CN=C(CNC(=O)CCC2=N[N-]N=N2)C(C)=C1	REAL250004693707	0	34	-1.0	-41.13	291.72	2.02	-39.11
CC1=CN=C(CNC(=O)CCC2=NN=N[N-]2)C(C)=C1	REAL250004693707	1	34	-1.0	-41.12	291.77	2.04	-39.08
O=C(CCC1=N[N-]N=N1)NCCC1=CC=C(C(F)F)C=N1	REAL250004693708	0	34	-1.0	-44.60	305.64	2.50	-42.10
O=C(CCC1=NN=N[N-]1)NCCC1=CC=C(C(F)F)C=N1	REAL250004693708	1	34	-1.0	-44.59	305.70	2.52	-42.07
NC(=O)CC1CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004693709	0	33	-1.0	-47.74	282.58	-1.40	-49.14
NC(=O)CC1CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004693709	1	33	-1.0	-47.72	282.64	-1.38	-49.10
CC(C)(C)OC[C@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693710	0	42	-1.0	-40.94	327.15	4.12	-36.82
CC(C)(C)OC[C@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693710	1	42	-1.0	-40.94	327.21	4.13	-36.81
O=C(CCC1=N[N-]N=N1)NCC1=CC(C2CC2)=NO1	REAL250004693711	0	32	-1.0	-40.22	284.68	2.35	-37.87
O=C(CCC1=NN=N[N-]1)NCC1=CC(C2CC2)=NO1	REAL250004693711	1	32	-1.0	-40.22	284.73	2.37	-37.85
O=C(CCC1=N[N-]N=N1)N1CCC(CO)(C(F)(F)F)C1	REAL250004693712	0	33	-1.0	-40.69	284.28	0.31	-40.38
O=C(CCC1=NN=N[N-]1)N1CCC(CO)(C(F)(F)F)C1	REAL250004693712	1	33	-1.0	-40.67	284.34	0.32	-40.35
O=C(CCC1=N[N-]N=N1)N1CCC(C2CCCO2)C1	REAL250004693713	0	37	-1.0	-41.28	294.46	3.09	-38.19
O=C(CCC1=NN=N[N-]1)N1CCC(C2CCCO2)C1	REAL250004693713	1	37	-1.0	-41.29	294.51	3.10	-38.19
N#CC1=CC=C(NNC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004693714	0	28	-1.0	-40.89	266.45	1.90	-38.99
N#CC1=CC=C(NNC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004693714	1	28	-1.0	-40.90	266.50	1.92	-38.98
O=C(CCC1=N[N-]N=N1)NNC1=CC=NC2=CC=CN=C21	REAL250004693715	0	32	-1.0	-43.57	283.75	0.90	-42.67
O=C(CCC1=NN=N[N-]1)NNC1=CC=NC2=CC=CN=C21	REAL250004693715	1	32	-1.0	-43.58	283.81	0.91	-42.67
O=C(CCC1=N[N-]N=N1)NC1=CC=C2CC(=O)NC2=C1	REAL250004693716	0	31	-1.0	-44.32	273.76	1.03	-43.29
O=C(CCC1=NN=N[N-]1)NC1=CC=C2CC(=O)NC2=C1	REAL250004693716	1	31	-1.0	-44.33	273.82	1.04	-43.29
O=C(CCC1=N[N-]N=N1)NCC1=NOC2=CC=CC=C21	REAL250004693717	0	31	-1.0	-42.18	280.94	2.07	-40.11
O=C(CCC1=NN=N[N-]1)NCC1=NOC2=CC=CC=C21	REAL250004693717	1	31	-1.0	-42.16	280.99	2.09	-40.07
O=C(CCC1=N[N-]N=N1)NCC1CCC(C(F)(F)F)O1	REAL250004693718	0	33	-1.0	-42.69	294.00	1.15	-41.54
O=C(CCC1=NN=N[N-]1)NCC1CCC(C(F)(F)F)O1	REAL250004693718	1	33	-1.0	-42.71	294.06	1.17	-41.54
O=C(CCC1=N[N-]N=N1)N[C@@H]1CCO[C@H]1C1CC1	REAL250004693719	0	34	-1.0	-38.35	283.80	1.70	-36.65
O=C(CCC1=NN=N[N-]1)N[C@@H]1CCO[C@H]1C1CC1	REAL250004693719	1	34	-1.0	-38.33	283.86	1.72	-36.61
CO[C@]12CCC[C@@]1(NC(=O)CCC1=N[N-]N=N1)CCO2	REAL250004693720	0	38	-1.0	-39.59	296.52	1.02	-38.57
CO[C@]12CCC[C@@]1(NC(=O)CCC1=NN=N[N-]1)CCO2	REAL250004693720	1	38	-1.0	-39.65	296.57	1.03	-38.62
CC(C)(C)OC[C@@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693721	0	42	-1.0	-40.87	327.09	4.12	-36.75
CC(C)(C)OC[C@@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693721	1	42	-1.0	-40.89	327.14	4.13	-36.76
CC1=CC(Cl)=CC=C1NNC(=O)CCC1=N[N-]N=N1	REAL250004693722	0	31	-1.0	-37.86	282.95	3.43	-34.43
CC1=CC(Cl)=CC=C1NNC(=O)CCC1=NN=N[N-]1	REAL250004693722	1	31	-1.0	-37.87	283.01	3.45	-34.42
CC1=CC(NNC(=O)CCC2=N[N-]N=N2)=CC=C1Cl	REAL250004693723	0	31	-1.0	-37.97	283.86	3.29	-34.68
CC1=CC(NNC(=O)CCC2=NN=N[N-]2)=CC=C1Cl	REAL250004693723	1	31	-1.0	-37.97	283.92	3.31	-34.66
O=C(CCC1=N[N-]N=N1)N1CC2C(C1)C(F)(F)C2(F)F	REAL250004693725	0	30	-1.0	-43.55	267.25	3.85	-39.70
O=C(CCC1=NN=N[N-]1)N1CC2C(C1)C(F)(F)C2(F)F	REAL250004693725	1	30	-1.0	-43.53	267.31	3.86	-39.67
COC(=O)C(CC1CCCO1)NC(=O)CCC1=N[N-]N=N1	REAL250004693726	0	39	-1.0	-45.71	329.01	2.04	-43.67
COC(=O)C(CC1CCCO1)NC(=O)CCC1=NN=N[N-]1	REAL250004693726	1	39	-1.0	-45.71	329.07	2.05	-43.66
CN(C)C(=O)C1=CNN=C1NC(=O)CCC1=N[N-]N=N1	REAL250004693727	0	33	-1.0	-51.89	283.45	0.16	-51.73
CN(C)C(=O)C1=CNN=C1NC(=O)CCC1=NN=N[N-]1	REAL250004693727	1	33	-1.0	-51.90	283.51	0.17	-51.73
COC1=NC=C(NC(=O)CCC2=NN=N[N-]2)C=C1C#N	REAL250004693728	0	30	-1.0	-42.94	279.19	-0.27	-43.21
COC1=NC=C(NC(=O)CCC2=N[N-]N=N2)C=C1C#N	REAL250004693728	1	30	-1.0	-42.94	279.13	-0.28	-43.22
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=C1C(=O)N=CN2	REAL250004693729	0	31	-1.0	-56.94	273.11	1.32	-55.62
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=C1C(=O)N=CN2	REAL250004693729	1	31	-1.0	-56.99	273.16	1.33	-55.66
NC(=O)C1=NC=C(NC(=O)CCC2=NN=N[N-]2)S1	REAL250004693730	0	26	-1.0	-41.97	254.53	-3.36	-45.33
NC(=O)C1=NC=C(NC(=O)CCC2=N[N-]N=N2)S1	REAL250004693730	1	26	-1.0	-42.00	254.47	-3.38	-45.38
O=C(CCC1=N[N-]N=N1)NCC1(C2=CC=CC=C2)CC(=O)C1	REAL250004693731	0	38	-1.0	-42.04	322.24	4.18	-37.86
O=C(CCC1=NN=N[N-]1)NCC1(C2=CC=CC=C2)CC(=O)C1	REAL250004693731	1	38	-1.0	-42.07	322.30	4.20	-37.87
COC1=CC=NC(OC)=C1NC(=O)CCC1=NN=N[N-]1	REAL250004693732	0	33	-1.0	-45.43	292.45	-1.19	-46.62
COC1=CC=NC(OC)=C1NC(=O)CCC1=N[N-]N=N1	REAL250004693732	1	33	-1.0	-45.44	292.39	-1.20	-46.64
CC1=NC=CC2=C(NC(=O)CCC3=N[N-]N=N3)C=CC=C12	REAL250004693733	0	34	-1.0	-41.51	288.25	3.70	-37.81
CC1=NC=CC2=C(NC(=O)CCC3=NN=N[N-]3)C=CC=C12	REAL250004693733	1	34	-1.0	-41.50	288.31	3.72	-37.78
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COC(=O)C1CSCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693830	1	33	-1.0	-42.14	284.83	4.44	-37.70
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CNC(=O)C1(NC(=O)CCC2=N[N-]N=N2)CCOCC1	REAL250004693832	0	37	-1.0	-45.01	299.45	-1.38	-46.39
CNC(=O)C1(NC(=O)CCC2=NN=N[N-]2)CCOCC1	REAL250004693832	1	37	-1.0	-45.03	299.51	-1.36	-46.39
CN1C=NC2=CC(CNC(=O)CCC3=N[N-]N=N3)=CC=C21	REAL250004693833	0	35	-1.0	-46.02	305.98	4.03	-41.99
CN1C=NC2=CC(CNC(=O)CCC3=NN=N[N-]3)=CC=C21	REAL250004693833	1	35	-1.0	-46.01	306.03	4.05	-41.96
COC(=O)C1=CN=C(CNC(=O)CCC2=N[N-]N=N2)S1	REAL250004693834	0	31	-1.0	-41.20	299.12	0.61	-40.59
COC(=O)C1=CN=C(CNC(=O)CCC2=NN=N[N-]2)S1	REAL250004693834	1	31	-1.0	-41.21	299.18	0.62	-40.59
COC(=O)CC(C)(C)CNC(=O)CCC1=N[N-]N=N1	REAL250004693835	0	37	-1.0	-40.84	301.23	2.43	-38.41
COC(=O)CC(C)(C)CNC(=O)CCC1=NN=N[N-]1	REAL250004693835	1	37	-1.0	-40.85	301.29	2.45	-38.40
NS(=O)(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004693836	0	34	-1.0	-46.09	294.02	-2.99	-49.08
NS(=O)(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004693836	1	34	-1.0	-46.08	294.08	-2.98	-49.06
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CSC1(CNC(=O)CCC2=N[N-]N=N2)CCCCC1	REAL250004693839	0	39	-1.0	-38.33	308.39	3.82	-34.51
CSC1(CNC(=O)CCC2=NN=N[N-]2)CCCCC1	REAL250004693839	1	39	-1.0	-38.35	308.44	3.84	-34.51
COC(=O)CC(NC(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004693840	0	41	-1.0	-47.53	331.42	4.07	-43.46
COC(=O)CC(NC(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004693840	1	41	-1.0	-47.54	331.48	4.08	-43.46
O=C(CCC1=N[N-]N=N1)N(CC(F)F)C1CCC1	REAL250004693841	0	32	-1.0	-43.19	262.81	3.92	-39.27
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COCC(NC(=O)CCC1=N[N-]N=N1)C1CCCOC1	REAL250004693845	0	40	-1.0	-39.28	320.89	0.66	-38.62
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CN1CC(CCNC(=O)CCC2=NN=N[N-]2)CC1=O	REAL250004693846	1	36	-1.0	-46.67	302.33	1.09	-45.58
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CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004693847	1	44	-1.0	-39.32	331.93	4.86	-34.46
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COC(=O)C[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1C	REAL250004693849	0	38	-1.0	-43.82	315.08	3.95	-39.87
COC(=O)C[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1C	REAL250004693849	1	38	-1.0	-43.79	315.14	3.97	-39.82
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CN(C)CC1=CSC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004693853	0	36	-1.0	-40.16	319.56	-0.55	-40.71
CN(C)CC1=CSC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004693853	1	36	-1.0	-40.16	319.61	-0.53	-40.69
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CC1CC2(CCC(CNC(=O)CCC3=NN=N[N-]3)O2)CO1	REAL250004693856	1	41	-1.0	-43.03	329.96	0.81	-42.22
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CC(C)(CNS(C)(=O)=O)NC(=O)CCC1=NN=N[N-]1	REAL250004693907	1	36	-1.0	-48.16	306.93	-2.55	-50.71
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CC1(C)CCC(CO)N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693914	0	39	-1.0	-39.70	293.97	2.86	-36.84
CC1(C)CCC(CO)N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693914	1	39	-1.0	-39.71	294.03	2.88	-36.83
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CS(=O)(=NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=C1	REAL250004693916	1	31	-1.0	-54.29	281.83	1.51	-52.78
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CC(C)(C)S(C)(=O)=NC(=O)CCC1=NN=N[N-]1	REAL250004693918	1	33	-1.0	-55.66	283.62	0.94	-54.72
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CS(=O)(=NC(=O)CCC1=NN=N[N-]1)C1CCCCC1	REAL250004693919	1	37	-1.0	-55.23	307.70	2.28	-52.95
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O=C(CCC1=NN=N[N-]1)N=S1(=O)CCC2=CC=CC=C21	REAL250004693920	1	32	-1.0	-61.94	284.90	2.04	-59.90
O=C(CCC1=N[N-]N=N1)N1CCC(OC(F)(F)F)CC1	REAL250004693921	0	33	-1.0	-38.89	283.75	2.32	-36.57
O=C(CCC1=NN=N[N-]1)N1CCC(OC(F)(F)F)CC1	REAL250004693921	1	33	-1.0	-38.90	283.81	2.33	-36.57
O=C(CCC1=N[N-]N=N1)NC(C1=NC=CC=N1)C1CC1	REAL250004693922	0	34	-1.0	-42.61	293.51	2.10	-40.51
O=C(CCC1=NN=N[N-]1)NC(C1=NC=CC=N1)C1CC1	REAL250004693922	1	34	-1.0	-42.60	293.57	2.11	-40.49
CC(C)(C)NC(=O)C1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693923	0	42	-1.0	-50.26	332.65	3.32	-46.94
CC(C)(C)NC(=O)C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693923	1	42	-1.0	-50.27	332.70	3.33	-46.94
CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1Cl	REAL250004693924	0	29	-1.0	-40.99	266.94	3.68	-37.31
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=C1Cl	REAL250004693924	1	29	-1.0	-40.98	267.00	3.70	-37.28
CCN1CCCC(NC(=O)CCC2=N[N-]N=N2)C1=O	REAL250004693925	0	36	-1.0	-50.20	296.27	1.50	-48.70
CCN1CCCC(NC(=O)CCC2=NN=N[N-]2)C1=O	REAL250004693925	1	36	-1.0	-50.19	296.32	1.52	-48.67
CC1CC(C)(C)C2=CC=CC(NC(=O)CCC3=N[N-]N=N3)=C21	REAL250004693926	0	42	-1.0	-39.81	333.08	6.53	-33.28
CC1CC(C)(C)C2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C21	REAL250004693926	1	42	-1.0	-39.80	333.13	6.54	-33.26
CC(C)CN(CC1=CC=CC=N1)C(=O)CCC1=N[N-]N=N1	REAL250004693927	0	40	-1.0	-39.88	323.46	5.10	-34.78
CC(C)CN(CC1=CC=CC=N1)C(=O)CCC1=NN=N[N-]1	REAL250004693927	1	40	-1.0	-39.84	323.52	5.12	-34.72
O=C(CCC1=N[N-]N=N1)N1C2CCC1(CO)CC2	REAL250004693928	0	34	-1.0	-40.59	274.41	0.64	-39.95
O=C(CCC1=NN=N[N-]1)N1C2CCC1(CO)CC2	REAL250004693928	1	34	-1.0	-40.60	274.46	0.65	-39.95
CC(C1=CC=CC=C1)C1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693929	0	42	-1.0	-42.54	327.26	7.02	-35.52
CC(C1=CC=CC=C1)C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693929	1	42	-1.0	-42.51	327.31	7.03	-35.48
COC(=O)[C@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693930	0	32	-1.0	-46.74	273.23	3.50	-43.24
COC(=O)[C@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693930	1	32	-1.0	-46.73	273.27	3.51	-43.22
O=C(CCC1=N[N-]N=N1)NC(C1=CC=CC=N1)C1CC1	REAL250004693931	0	35	-1.0	-40.16	303.01	3.30	-36.86
O=C(CCC1=NN=N[N-]1)NC(C1=CC=CC=N1)C1CC1	REAL250004693931	1	35	-1.0	-40.16	303.07	3.31	-36.85
CC(C)OC1(CNC(=O)CCC2=N[N-]N=N2)CCOC1	REAL250004693932	0	40	-1.0	-39.39	319.50	0.68	-38.71
CC(C)OC1(CNC(=O)CCC2=NN=N[N-]2)CCOC1	REAL250004693932	1	40	-1.0	-39.42	319.55	0.69	-38.73
O=C(CCC1=N[N-]N=N1)NC(C1CCCC1)C1CCCC1	REAL250004693933	0	45	-1.0	-39.65	338.70	5.99	-33.66
O=C(CCC1=NN=N[N-]1)NC(C1CCCC1)C1CCCC1	REAL250004693933	1	45	-1.0	-39.65	338.76	6.00	-33.65
CC(C)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004693934	0	34	-1.0	-39.48	286.77	2.65	-36.83
CC(C)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004693934	1	34	-1.0	-39.50	286.83	2.66	-36.84
CC(C)(C)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004693935	0	37	-1.0	-44.02	304.34	4.57	-39.45
CC(C)(C)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004693935	1	37	-1.0	-44.07	304.28	4.55	-39.52
COC(=O)[C@@H]1CC[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004693936	0	32	-1.0	-43.38	274.81	2.49	-40.89
COC(=O)[C@@H]1CC[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004693936	1	32	-1.0	-43.36	274.87	2.51	-40.85
CCCC(NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004693937	0	34	-1.0	-39.30	286.87	1.99	-37.31
CCCC(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004693937	1	34	-1.0	-39.29	286.93	2.01	-37.28
COC(=O)[C@H](NC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004693938	0	34	-1.0	-39.05	280.15	1.86	-37.19
COC(=O)[C@H](NC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004693938	1	34	-1.0	-39.05	280.20	1.88	-37.17
COC(=O)[C@]12C[C@H]1CCCN2C(=O)CCC1=N[N-]N=N1	REAL250004693939	0	36	-1.0	-43.77	294.72	4.84	-38.93
COC(=O)[C@]12C[C@H]1CCCN2C(=O)CCC1=NN=N[N-]1	REAL250004693939	1	36	-1.0	-43.77	294.78	4.86	-38.91
O=C(CCC1=N[N-]N=N1)NCC1=NC2=C(COCC2)S1	REAL250004693940	0	33	-1.0	-41.11	297.01	0.02	-41.09
O=C(CCC1=NN=N[N-]1)NCC1=NC2=C(COCC2)S1	REAL250004693940	1	33	-1.0	-41.12	297.06	0.04	-41.08
COC(=O)[C@@H]1CCN(C(=O)CCC2=N[N-]N=N2)[C@H](C)C1	REAL250004693941	0	38	-1.0	-42.32	304.45	4.10	-38.22
COC(=O)[C@@H]1CCN(C(=O)CCC2=NN=N[N-]2)[C@H](C)C1	REAL250004693941	1	38	-1.0	-42.30	304.51	4.12	-38.18
CC1CS(=O)(=O)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693942	0	35	-1.0	-53.68	286.50	0.89	-52.79
CC1CS(=O)(=O)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693942	1	35	-1.0	-53.67	286.56	0.90	-52.77
CC1=NC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C2S1	REAL250004693943	0	31	-1.0	-41.05	284.89	2.68	-38.37
CC1=NC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C2S1	REAL250004693943	1	31	-1.0	-41.01	284.95	2.70	-38.31
COC(=O)[C@@H]1C[C@H](NC(=O)CCC2=N[N-]N=N2)[C@H]2C[C@H]21	REAL250004693944	0	36	-1.0	-41.13	306.21	3.10	-38.03
COC(=O)[C@@H]1C[C@H](NC(=O)CCC2=NN=N[N-]2)[C@H]2C[C@H]21	REAL250004693944	1	36	-1.0	-41.13	306.26	3.11	-38.02
CC1=NC(C(N)=O)=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004693945	0	32	-1.0	-42.24	281.26	-1.57	-43.81
CC1=NC(C(N)=O)=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004693945	1	32	-1.0	-42.25	281.31	-1.55	-43.80
COCC1COCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693946	0	34	-1.0	-37.85	273.86	0.18	-37.67
COCC1COCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693946	1	34	-1.0	-37.85	273.92	0.19	-37.66
O=C(CCC1=N[N-]N=N1)N1CCOCC1CC1CC1	REAL250004693947	0	37	-1.0	-38.51	290.62	3.20	-35.31
O=C(CCC1=NN=N[N-]1)N1CCOCC1CC1CC1	REAL250004693947	1	37	-1.0	-38.56	290.67	3.21	-35.35
CC1=CC=C(NCCNC(=O)CCC2=N[N-]N=N2)N=C1	REAL250004693948	0	36	-1.0	-42.10	308.95	1.36	-40.74
CC1=CC=C(NCCNC(=O)CCC2=NN=N[N-]2)N=C1	REAL250004693948	1	36	-1.0	-42.09	309.00	1.37	-40.72
CC1=CC=CC(NCCNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004693949	0	36	-1.0	-42.44	309.11	1.33	-41.11
CC1=CC=CC(NCCNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004693949	1	36	-1.0	-42.49	309.16	1.35	-41.14
O=C(CCC1=N[N-]N=N1)NCCC1CCC2(CCC2)O1	REAL250004693950	0	40	-1.0	-41.91	323.74	2.81	-39.10
O=C(CCC1=NN=N[N-]1)NCCC1CCC2(CCC2)O1	REAL250004693950	1	40	-1.0	-41.90	323.80	2.82	-39.08
COCCN(CC(C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004693951	0	40	-1.0	-41.67	326.70	2.19	-39.48
COCCN(CC(C)C)NC(=O)CCC1=NN=N[N-]1	REAL250004693951	1	40	-1.0	-41.64	326.76	2.21	-39.43
O=C(CCC1=N[N-]N=N1)NCCOC1CCOCC1	REAL250004693952	0	37	-1.0	-41.55	306.23	0.02	-41.53
O=C(CCC1=NN=N[N-]1)NCCOC1CCOCC1	REAL250004693952	1	37	-1.0	-41.59	306.28	0.03	-41.56
CC[C@@H]1C(=O)NCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693953	0	36	-1.0	-49.15	281.17	0.62	-48.53
CC[C@@H]1C(=O)NCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693953	1	36	-1.0	-49.15	281.23	0.63	-48.52
CC[C@H]1C(=O)NCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693954	0	36	-1.0	-49.16	281.15	0.62	-48.54
CC[C@H]1C(=O)NCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693954	1	36	-1.0	-49.14	281.20	0.63	-48.51
O=C(CCC1=NN=N[N-]1)NC1=CC=C(C2=NOC=C2)C=C1	REAL250004693955	0	32	-1.0	-42.91	286.22	3.55	-39.36
O=C(CCC1=N[N-]N=N1)NC1=CC=C(C2=NOC=C2)C=C1	REAL250004693955	1	32	-1.0	-42.89	286.16	3.54	-39.35
CC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1F	REAL250004693956	0	32	-1.0	-39.60	284.31	3.41	-36.19
CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1F	REAL250004693956	1	32	-1.0	-39.64	284.37	3.42	-36.22
CCN(C(=O)CCC1=N[N-]N=N1)C1=CC=C(Cl)C=C1	REAL250004693957	0	32	-1.0	-38.63	289.82	5.66	-32.97
CCN(C(=O)CCC1=NN=N[N-]1)C1=CC=C(Cl)C=C1	REAL250004693957	1	32	-1.0	-38.65	289.88	5.67	-32.98
O=C(CCC1=N[N-]N=N1)N(CCC1=CC=CC=C1)C1CC1	REAL250004693958	0	39	-1.0	-41.01	320.05	6.95	-34.06
O=C(CCC1=NN=N[N-]1)N(CCC1=CC=CC=C1)C1CC1	REAL250004693958	1	39	-1.0	-41.00	320.10	6.96	-34.04
O=C(CCC1=N[N-]N=N1)NCCOC1CCOC1	REAL250004693959	0	34	-1.0	-40.89	288.55	-0.80	-41.69
O=C(CCC1=NN=N[N-]1)NCCOC1CCOC1	REAL250004693959	1	34	-1.0	-40.91	288.61	-0.79	-41.70
O=C(CCC1=N[N-]N=N1)N1CCC2(CC1)CC(O)CCO2	REAL250004693960	0	41	-1.0	-40.56	311.96	0.23	-40.33
O=C(CCC1=NN=N[N-]1)N1CCC2(CC1)CC(O)CCO2	REAL250004693960	1	41	-1.0	-40.60	312.01	0.25	-40.35
O=C(CCC1=N[N-]N=N1)N1CCCC(C2CCOCC2)C1	REAL250004693961	0	43	-1.0	-40.76	324.41	4.03	-36.73
O=C(CCC1=NN=N[N-]1)N1CCCC(C2CCOCC2)C1	REAL250004693961	1	43	-1.0	-40.72	324.47	4.04	-36.68
O=C(CCC1=N[N-]N=N1)NCC1=NOC2=C1COCC2	REAL250004693962	0	33	-1.0	-41.85	286.89	0.38	-41.47
O=C(CCC1=NN=N[N-]1)NCC1=NOC2=C1COCC2	REAL250004693962	1	33	-1.0	-41.83	286.95	0.39	-41.44
CC1=C2C=CN=C2NC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004693963	0	32	-1.0	-47.48	276.16	2.50	-44.98
CC1=C2C=CN=C2NC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004693963	1	32	-1.0	-47.51	276.23	2.51	-45.00
CC1=C2C=CNC2=NC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004693963	1	32	-1.0	-45.12	275.67	2.67	-42.45
CN1N=CC=C1C1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004693964	0	36	-1.0	-45.26	292.15	3.12	-42.14
CN1N=CC=C1C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004693964	1	36	-1.0	-45.29	292.20	3.14	-42.15
CN(C)C(=O)C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004693966	0	39	-1.0	-40.47	306.50	2.63	-37.84
CN(C)C(=O)C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004693966	1	39	-1.0	-40.49	306.56	2.64	-37.85
O=C(CCC1=NN=N[N-]1)NC1(C2=NOC=N2)CCCC1	REAL250004693967	0	34	-1.0	-44.25	283.43	0.02	-44.23
O=C(CCC1=N[N-]N=N1)NC1(C2=NOC=N2)CCCC1	REAL250004693967	1	34	-1.0	-44.25	283.37	0.01	-44.24
CC(CNC(=O)CCC1=N[N-]N=N1)C1=NOC=N1	REAL250004693969	0	30	-1.0	-44.68	267.53	-1.28	-45.96
CC(CNC(=O)CCC1=NN=N[N-]1)C1=NOC=N1	REAL250004693969	1	30	-1.0	-44.71	267.59	-1.27	-45.98
CCC1=NC=CN1CCNC(=O)CCC1=N[N-]N=N1	REAL250004693970	0	35	-1.0	-43.98	300.79	2.66	-41.32
CCC1=NC=CN1CCNC(=O)CCC1=NN=N[N-]1	REAL250004693970	1	35	-1.0	-43.94	300.85	2.67	-41.27
CCOCCOCCNC(=O)CCC1=N[N-]N=N1	REAL250004693971	0	36	-1.0	-42.29	308.61	-0.04	-42.33
CCOCCOCCNC(=O)CCC1=NN=N[N-]1	REAL250004693971	1	36	-1.0	-42.29	308.67	-0.02	-42.31
O=C(CCC1=N[N-]N=N1)NCC1=CC=CC2=C1OCC2	REAL250004693972	0	34	-1.0	-42.07	293.34	2.52	-39.55
O=C(CCC1=NN=N[N-]1)NCC1=CC=CC2=C1OCC2	REAL250004693972	1	34	-1.0	-42.07	293.39	2.53	-39.54
O=C(CCC1=N[N-]N=N1)N1CC(OC(F)(F)F)C1	REAL250004693973	0	27	-1.0	-38.61	257.79	0.84	-37.77
O=C(CCC1=NN=N[N-]1)N1CC(OC(F)(F)F)C1	REAL250004693973	1	27	-1.0	-38.62	257.85	0.85	-37.77
O=C(CCC1=N[N-]N=N1)NC1CC(O)C12CCOCC2	REAL250004693974	0	38	-1.0	-41.49	299.74	-1.05	-42.54
O=C(CCC1=NN=N[N-]1)NC1CC(O)C12CCOCC2	REAL250004693974	1	38	-1.0	-41.48	299.80	-1.04	-42.52
CC1(NC(=O)CCC2=N[N-]N=N2)CCOC2=CC=CC=C21	REAL250004693976	0	37	-1.0	-38.49	297.80	3.07	-35.42
CC1(NC(=O)CCC2=NN=N[N-]2)CCOC2=CC=CC=C21	REAL250004693976	1	37	-1.0	-38.49	297.86	3.09	-35.40
CC(C)C1=C(NC(=O)CCC2=N[N-]N=N2)N2C=CC=CC2=N1	REAL250004693977	0	38	-1.0	-43.95	326.41	5.82	-38.13
CC(C)C1=C(NC(=O)CCC2=NN=N[N-]2)N2C=CC=CC2=N1	REAL250004693977	1	38	-1.0	-43.94	326.46	5.83	-38.11
COC1=CC(NC(=O)CCC2=N[N-]N=N2)=CC2=CC=CC=C21	REAL250004693978	0	36	-1.0	-42.03	305.97	4.20	-37.83
COC1=CC(NC(=O)CCC2=NN=N[N-]2)=CC2=CC=CC=C21	REAL250004693978	1	36	-1.0	-42.01	306.02	4.22	-37.79
CC1=CC(F)=C(CNC(=O)CCC2=N[N-]N=N2)C(F)=C1	REAL250004693979	0	32	-1.0	-41.22	289.61	3.41	-37.81
CC1=CC(F)=C(CNC(=O)CCC2=NN=N[N-]2)C(F)=C1	REAL250004693979	1	32	-1.0	-41.19	289.67	3.43	-37.76
CC(C)CC1CN(C)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004693980	1	43	-1.0	-37.60	320.27	2.80	-34.80
CC(C)CC1CN(C)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004693980	1	43	-1.0	-37.57	320.33	2.81	-34.76
CCN1C=NC2=C1CCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004693981	0	36	-1.0	-44.84	297.17	5.07	-39.77
CCN1C=NC2=C1CCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004693981	1	36	-1.0	-44.82	297.23	5.09	-39.73
O=C(CCC1=N[N-]N=N1)NC1(C2CCCCO2)CC1	REAL250004693982	0	37	-1.0	-39.58	292.38	2.25	-37.33
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CN(CCC1=NOC=N1)C(=O)CCC1=NN=N[N-]1	REAL250004694000	1	30	-1.0	-44.65	266.82	0.29	-44.36
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COC1=CN(C)N=C1C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004694013	0	36	-1.0	-44.38	312.26	0.47	-43.91
COC1=CN(C)N=C1C(C)NC(=O)CCC1=NN=N[N-]1	REAL250004694013	1	36	-1.0	-44.38	312.32	0.49	-43.89
CC1(C)CC(CNC(=O)CCC2=N[N-]N=N2)C(C)(C)O1	REAL250004694014	0	42	-1.0	-39.75	323.14	2.11	-37.64
CC1(C)CC(CNC(=O)CCC2=NN=N[N-]2)C(C)(C)O1	REAL250004694014	1	42	-1.0	-39.78	323.20	2.13	-37.65
CCC1(CC)CNC(=O)C1NC(=O)CCC1=N[N-]N=N1	REAL250004694016	0	39	-1.0	-48.61	305.57	0.35	-48.26
CCC1(CC)CNC(=O)C1NC(=O)CCC1=NN=N[N-]1	REAL250004694016	1	39	-1.0	-48.58	305.62	0.36	-48.22
CN1N=C(CNC(=O)CCC2=N[N-]N=N2)C=C1C1CC1	REAL250004694017	0	36	-1.0	-42.49	310.84	2.35	-40.14
CN1N=C(CNC(=O)CCC2=NN=N[N-]2)C=C1C1CC1	REAL250004694017	1	36	-1.0	-42.46	310.90	2.37	-40.09
COC(=O)C1=CC=C(CN(C)C(=O)CCC2=N[N-]N=N2)O1	REAL250004694018	0	35	-1.0	-47.11	313.30	3.75	-43.36
COC(=O)C1=CC=C(CN(C)C(=O)CCC2=NN=N[N-]2)O1	REAL250004694018	1	35	-1.0	-47.09	313.36	3.77	-43.32
CCCN(C(=O)CCC1=N[N-]N=N1)C(C)C(=O)OC	REAL250004694019	0	37	-1.0	-40.58	301.31	3.86	-36.72
CCCN(C(=O)CCC1=NN=N[N-]1)C(C)C(=O)OC	REAL250004694019	1	37	-1.0	-40.58	301.37	3.87	-36.71
O=C(CCC1=N[N-]N=N1)N[C@@H]1CCC[C@@H]1N1C=CN=C1	REAL250004694020	0	36	-1.0	-45.86	295.24	4.99	-40.87
O=C(CCC1=NN=N[N-]1)N[C@@H]1CCC[C@@H]1N1C=CN=C1	REAL250004694020	1	36	-1.0	-45.82	295.30	5.00	-40.82
O=C(CCC1=N[N-]N=N1)N1CCC(C(F)(F)F)C1	REAL250004694021	0	29	-1.0	-39.38	259.59	3.02	-36.36
O=C(CCC1=NN=N[N-]1)N1CCC(C(F)(F)F)C1	REAL250004694021	1	29	-1.0	-39.41	259.65	3.04	-36.37
COC1=CC(Cl)=C(F)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004694022	0	30	-1.0	-39.59	282.07	2.56	-37.03
COC1=CC(Cl)=C(F)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004694022	1	30	-1.0	-39.58	282.13	2.58	-37.00
O=C(CCC1=N[N-]N=N1)N[C@H]1C2=CC=CC=C2CC[C@H]1O	REAL250004694023	0	37	-1.0	-43.68	301.06	1.34	-42.34
O=C(CCC1=NN=N[N-]1)N[C@H]1C2=CC=CC=C2CC[C@H]1O	REAL250004694023	1	37	-1.0	-43.73	301.11	1.35	-42.38
COC(=O)CC(NC(=O)CCC1=N[N-]N=N1)C(C)(C)C	REAL250004694024	0	40	-1.0	-45.89	318.45	3.36	-42.53
COC(=O)CC(NC(=O)CCC1=NN=N[N-]1)C(C)(C)C	REAL250004694024	1	40	-1.0	-45.86	318.51	3.38	-42.48
CO[C@@H]1CCOC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004694025	0	34	-1.0	-42.22	283.44	-0.97	-43.19
CO[C@@H]1CCOC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004694025	1	34	-1.0	-42.24	283.50	-0.95	-43.19
CN(C)C(=O)C1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004694026	0	36	-1.0	-50.02	295.44	2.29	-47.73
CN(C)C(=O)C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004694026	1	36	-1.0	-49.98	295.50	2.30	-47.68
O=C(CCC1=N[N-]N=N1)N1CCCC12CCOCC2	REAL250004694027	0	37	-1.0	-38.97	275.27	3.12	-35.85
O=C(CCC1=NN=N[N-]1)N1CCCC12CCOCC2	REAL250004694027	1	37	-1.0	-38.99	275.33	3.13	-35.86
O=C(CCC1=NN=N[N-]1)NC1=CN(C2CCC2)N=C1	REAL250004694028	0	33	-1.0	-43.33	279.15	2.31	-41.02
O=C(CCC1=N[N-]N=N1)NC1=CN(C2CCC2)N=C1	REAL250004694028	1	33	-1.0	-43.31	279.10	2.30	-41.01
COC1(C(F)(F)F)CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004694029	0	30	-1.0	-39.51	270.59	0.97	-38.54
COC1(C(F)(F)F)CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004694029	1	30	-1.0	-39.51	270.64	0.98	-38.53
CC1CC2(CC(NC(=O)CCC3=N[N-]N=N3)C2)CO1	REAL250004694031	0	37	-1.0	-39.73	300.86	1.72	-38.01
CC1CC2(CC(NC(=O)CCC3=NN=N[N-]3)C2)CO1	REAL250004694031	1	37	-1.0	-39.72	300.91	1.73	-37.99
O=C(CCC1=N[N-]N=N1)N(CC1=COC=C1)C1CC1	REAL250004694032	0	33	-1.0	-42.02	281.06	4.12	-37.90
O=C(CCC1=NN=N[N-]1)N(CC1=COC=C1)C1CC1	REAL250004694032	1	33	-1.0	-42.02	281.12	4.14	-37.88
O=C(CCC1=N[N-]N=N1)N1CC(N2CCCC2=O)C1	REAL250004694033	0	34	-1.0	-46.73	284.71	2.03	-44.70
O=C(CCC1=NN=N[N-]1)N1CC(N2CCCC2=O)C1	REAL250004694033	1	34	-1.0	-46.76	284.77	2.04	-44.72
O=C(CCC1=N[N-]N=N1)N1CCO[C@@H]2COCC[C@@H]21	REAL250004694034	0	35	-1.0	-39.20	276.95	0.86	-38.34
O=C(CCC1=NN=N[N-]1)N1CCO[C@@H]2COCC[C@@H]21	REAL250004694034	1	35	-1.0	-39.21	277.01	0.87	-38.34
O=C(CCC1=N[N-]N=N1)N[C@@H]1CCC[C@H](C(F)(F)F)C1	REAL250004694035	0	35	-1.0	-39.16	297.29	3.30	-35.86
O=C(CCC1=NN=N[N-]1)N[C@@H]1CCC[C@H](C(F)(F)F)C1	REAL250004694035	1	35	-1.0	-39.16	297.34	3.31	-35.85
O=C(CCC1=N[N-]N=N1)NC(CCO)C1CCCC1	REAL250004694036	0	39	-1.0	-39.23	306.42	0.50	-38.73
O=C(CCC1=NN=N[N-]1)NC(CCO)C1CCCC1	REAL250004694036	1	39	-1.0	-39.22	306.48	0.52	-38.70
COC(=O)[C@@H](CC1=CNC=N1)NC(=O)CCC1=N[N-]N=N1	REAL250004694037	0	35	-1.0	-48.75	311.13	2.59	-46.16
COC(=O)[C@@H](CC1=CNC=N1)NC(=O)CCC1=NN=N[N-]1	REAL250004694037	1	35	-1.0	-48.76	311.19	2.61	-46.15
O=C(CCC1=N[N-]N=N1)NCC1=C(O)C=CC2=CC=CC=C21	REAL250004694038	0	36	-1.0	-42.04	309.63	2.02	-40.02
O=C(CCC1=NN=N[N-]1)NCC1=C(O)C=CC2=CC=CC=C21	REAL250004694038	1	36	-1.0	-42.04	309.69	2.03	-40.01
CC1(C)CC(NC(=O)CCC2=N[N-]N=N2)CCS1	REAL250004694039	0	36	-1.0	-38.54	294.72	3.14	-35.40
CC1(C)CC(NC(=O)CCC2=NN=N[N-]2)CCS1	REAL250004694039	1	36	-1.0	-38.55	294.78	3.16	-35.39
O=C(CCC1=N[N-]N=N1)NCCC1=CC(O)=CC(F)=C1	REAL250004694040	0	33	-1.0	-42.62	296.53	0.68	-41.94
O=C(CCC1=NN=N[N-]1)NCCC1=CC(O)=CC(F)=C1	REAL250004694040	1	33	-1.0	-42.64	296.58	0.70	-41.94
O=C(CCC1=N[N-]N=N1)NC1=CNC2=CC=CC=C12	REAL250004694041	0	30	-1.0	-40.27	262.74	2.61	-37.66
O=C(CCC1=NN=N[N-]1)NC1=CNC2=CC=CC=C12	REAL250004694041	1	30	-1.0	-40.26	262.79	2.62	-37.64
COC(=O)C1=NN(C)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004694042	0	32	-1.0	-45.25	288.95	1.79	-43.46
COC(=O)C1=NN(C)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004694042	1	32	-1.0	-45.23	288.89	1.78	-43.45
O=C(CCC1=N[N-]N=N1)NC1=CC2=CNN=C2N=C1	REAL250004694043	0	28	-1.0	-46.32	253.00	0.57	-45.75
O=C(CCC1=NN=N[N-]1)NC1=CC2=CNN=C2N=C1	REAL250004694043	1	28	-1.0	-46.31	253.06	0.59	-45.72
COC(=O)C1=NNC(NC(=O)CCC2=N[N-]N=N2)=C1Cl	REAL250004694044	0	29	-1.0	-37.63	282.30	1.17	-36.46
COC(=O)C1=NNC(NC(=O)CCC2=NN=N[N-]2)=C1Cl	REAL250004694044	1	29	-1.0	-37.65	282.36	1.18	-36.47
O=CNC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004694045	0	30	-1.0	-43.86	266.15	0.75	-43.11
O=CNC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004694045	1	30	-1.0	-43.89	266.21	0.77	-43.12
O=C(CCC1=N[N-]N=N1)NC1=NC=C(Cl)C=C1O	REAL250004694046	1	26	-1.0	-42.24	254.40	0.02	-42.22
O=C(CCC1=NN=N[N-]1)NC1=NC=C(Cl)C=C1O	REAL250004694046	1	26	-1.0	-42.24	254.46	0.03	-42.21
CC(C)OC(=O)C1=NNC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004694047	0	35	-1.0	-43.81	309.66	2.16	-41.65
CC(C)OC(=O)C1=NNC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004694047	1	35	-1.0	-43.80	309.72	2.18	-41.62
CC(C)C1=NC(CNC(=O)CCC2=N[N-]N=N2)=CN1	REAL250004694048	0	35	-1.0	-43.63	299.44	1.31	-42.32
CC(C)C1=NC(CNC(=O)CCC2=NN=N[N-]2)=CN1	REAL250004694048	1	35	-1.0	-43.63	299.50	1.32	-42.31
CCOC(=O)C1=NNC(NC(=O)CCC2=N[N-]N=N2)=C1C	REAL250004694049	0	35	-1.0	-39.29	306.54	2.23	-37.06
CCOC(=O)C1=NNC(NC(=O)CCC2=NN=N[N-]2)=C1C	REAL250004694049	1	35	-1.0	-39.32	306.59	2.24	-37.08
CCOC(=O)C1=C(C)C(NC(=O)CCC2=N[N-]N=N2)=NN1	REAL250004694049	1	35	-1.0	-42.78	309.10	2.24	-40.54
CCOC(=O)C1=C(C)C(NC(=O)CCC2=NN=N[N-]2)=NN1	REAL250004694049	1	35	-1.0	-42.80	309.16	2.25	-40.55
CC(C)(NC(=O)CCC1=NN=N[N-]1)C1=NOC=N1	REAL250004694050	0	30	-1.0	-42.04	259.62	-1.36	-43.40
CC(C)(NC(=O)CCC1=N[N-]N=N1)C1=NOC=N1	REAL250004694050	1	30	-1.0	-41.99	259.56	-1.38	-43.37
CC1=CN=C2CCN(C(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004694051	0	32	-1.0	-39.42	268.41	3.37	-36.05
CC1=CN=C2CCN(C(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004694051	1	32	-1.0	-39.40	268.46	3.39	-36.01
COC(=O)C1=NNC(NC(=O)CCC2=N[N-]N=N2)=C1C	REAL250004694052	0	32	-1.0	-39.46	284.67	1.30	-38.16
COC(=O)C1=NNC(NC(=O)CCC2=NN=N[N-]2)=C1C	REAL250004694052	1	32	-1.0	-39.46	284.73	1.31	-38.15
COC(=O)C1=C(C)C(NC(=O)CCC2=N[N-]N=N2)=NN1	REAL250004694052	1	32	-1.0	-43.18	287.24	1.31	-41.87
COC(=O)C1=C(C)C(NC(=O)CCC2=NN=N[N-]2)=NN1	REAL250004694052	1	32	-1.0	-43.20	287.30	1.33	-41.87
CC1(C)OC[C@H](C(O)CNC(=O)CCC2=N[N-]N=N2)O1	REAL250004694053	0	38	-1.0	-41.23	319.36	-2.38	-43.61
CC1(C)OC[C@H](C(O)CNC(=O)CCC2=NN=N[N-]2)O1	REAL250004694053	1	38	-1.0	-41.21	319.42	-2.37	-43.58
COC1=NSC=C1CN(C)C(=O)CCC1=NN=N[N-]1	REAL250004694054	0	32	-1.0	-44.60	286.32	1.84	-42.76
COC1=NSC=C1CN(C)C(=O)CCC1=N[N-]N=N1	REAL250004694054	1	32	-1.0	-44.63	286.26	1.83	-42.80
COC1=NSC(CN(C)C(=O)CCC2=N[N-]N=N2)=C1	REAL250004694055	0	32	-1.0	-41.84	292.99	0.73	-41.11
COC1=NSC(CN(C)C(=O)CCC2=NN=N[N-]2)=C1	REAL250004694055	1	32	-1.0	-41.82	293.05	0.74	-41.08
O=C(CCC1=NN=N[N-]1)NC1(C2=NOC=N2)CCC1	REAL250004694056	0	31	-1.0	-43.43	267.64	0.45	-42.98
O=C(CCC1=N[N-]N=N1)NC1(C2=NOC=N2)CCC1	REAL250004694056	1	31	-1.0	-43.41	267.58	0.43	-42.98
CC(C)(C)OC(=O)CC(C)(C)NC(=O)CCC1=N[N-]N=N1	REAL250004694057	0	43	-1.0	-41.72	332.59	3.53	-38.19
CC(C)(C)OC(=O)CC(C)(C)NC(=O)CCC1=NN=N[N-]1	REAL250004694057	1	43	-1.0	-41.73	332.64	3.55	-38.18
CC1=NNC(C2CCCCN2C(=O)CCC2=N[N-]N=N2)=C1	REAL250004694058	0	39	-1.0	-42.87	310.61	3.39	-39.48
CC1=NNC(C2CCCCN2C(=O)CCC2=NN=N[N-]2)=C1	REAL250004694058	1	39	-1.0	-42.90	310.66	3.41	-39.49
CC1=CC(C2CCCCN2C(=O)CCC2=N[N-]N=N2)=NN1	REAL250004694058	1	39	-1.0	-43.92	311.35	3.40	-40.52
CC1=CC(C2CCCCN2C(=O)CCC2=NN=N[N-]2)=NN1	REAL250004694058	1	39	-1.0	-43.91	311.41	3.42	-40.49
O=C(CCC1=N[N-]N=N1)NC(CO)C1=NC=CN1	REAL250004694059	0	30	-1.0	-43.97	267.21	-3.09	-47.06
O=C(CCC1=NN=N[N-]1)NC(CO)C1=NC=CN1	REAL250004694059	1	30	-1.0	-43.96	267.27	-3.08	-47.04
COC(=O)CCCONC(=O)CCC1=N[N-]N=N1	REAL250004694060	0	32	-1.0	-46.65	288.00	2.39	-44.26
COC(=O)CCCONC(=O)CCC1=NN=N[N-]1	REAL250004694060	1	32	-1.0	-46.67	288.06	2.41	-44.26
O=C(CCC1=NN=N[N-]1)N1CC[C@@H]2CC[C@@]21C1=CC=CN=C1	REAL250004694061	0	39	-1.0	-46.11	309.78	4.90	-41.21
O=C(CCC1=N[N-]N=N1)N1CC[C@@H]2CC[C@@]21C1=CC=CN=C1	REAL250004694061	1	39	-1.0	-46.16	309.72	4.88	-41.28
CCOC(=O)C1=CN(C)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004694062	0	36	-1.0	-45.01	314.39	3.91	-41.10
CCOC(=O)C1=CN(C)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004694062	1	36	-1.0	-45.00	314.45	3.92	-41.08
O=C(CCC1=N[N-]N=N1)N1COCCC1C1=CC=CC=C1	REAL250004694063	0	37	-1.0	-40.22	297.01	3.36	-36.86
O=C(CCC1=NN=N[N-]1)N1COCCC1C1=CC=CC=C1	REAL250004694063	1	37	-1.0	-40.24	297.07	3.37	-36.87
COC(=O)C(CN1C=NC=N1)NC(=O)CCC1=NN=N[N-]1	REAL250004694064	0	34	-1.0	-50.16	309.22	3.16	-47.00
COC(=O)C(CN1C=NC=N1)NC(=O)CCC1=N[N-]N=N1	REAL250004694064	1	34	-1.0	-50.13	309.16	3.15	-46.98
CCOC(=O)C1=C(CNC(=O)CCC2=N[N-]N=N2)NC=N1	REAL250004694065	0	35	-1.0	-47.59	312.39	1.60	-45.99
CCOC(=O)C1=C(CNC(=O)CCC2=NN=N[N-]2)NC=N1	REAL250004694065	1	35	-1.0	-47.62	312.45	1.62	-46.00
O=C(CCC1=N[N-]N=N1)NC1CC[C@@H](O)[C@@H](O)C1	REAL250004694066	0	34	-1.0	-41.97	279.87	-3.69	-45.66
O=C(CCC1=NN=N[N-]1)NC1CC[C@@H](O)[C@@H](O)C1	REAL250004694066	1	34	-1.0	-41.97	279.93	-3.68	-45.65
CC1=CNC(CNC(=O)CCC2=N[N-]N=N2)=C(C)C1=O	REAL250004694067	0	35	-1.0	-49.34	298.57	1.47	-47.87
CC1=CNC(CNC(=O)CCC2=NN=N[N-]2)=C(C)C1=O	REAL250004694067	1	35	-1.0	-49.34	298.62	1.48	-47.86
O=C(CCC1=NN=N[N-]1)NC1=CC=C(OCCO)N=C1	REAL250004694068	0	33	-1.0	-42.84	291.93	-2.86	-45.70
O=C(CCC1=N[N-]N=N1)NC1=CC=C(OCCO)N=C1	REAL250004694068	1	33	-1.0	-42.79	291.87	-2.88	-45.67
O=C(CCC1=NN=N[N-]1)NCC1(N2C=CC=N2)CC1	REAL250004694069	0	33	-1.0	-40.37	290.78	1.98	-38.39
O=C(CCC1=N[N-]N=N1)NCC1(N2C=CC=N2)CC1	REAL250004694069	1	33	-1.0	-40.37	290.72	1.97	-38.40
CC(F)(F)CN1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004694070	0	37	-1.0	-42.58	294.39	1.58	-41.00
CC(F)(F)CN1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004694070	1	37	-1.0	-42.63	294.45	1.59	-41.04
CC(C)(C)OC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004694071	0	39	-1.0	-44.08	312.40	3.74	-40.34
CC(C)(C)OC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004694071	1	39	-1.0	-44.08	312.46	3.75	-40.33
O=C(CCC1=NN=N[N-]1)NC1=CC=NN1C1CCOC1	REAL250004694072	0	34	-1.0	-39.99	287.69	1.60	-38.39
O=C(CCC1=N[N-]N=N1)NC1=CC=NN1C1CCOC1	REAL250004694072	1	34	-1.0	-40.00	287.63	1.59	-38.41
CCC[C@@H](NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004694073	0	34	-1.0	-42.96	294.33	2.43	-40.53
CCC[C@@H](NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004694073	1	34	-1.0	-42.97	294.39	2.45	-40.52
NC(=O)[C@]12CCC[C@H]1CN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004694074	0	37	-1.0	-47.14	296.98	0.26	-46.88
NC(=O)[C@]12CCC[C@H]1CN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004694074	1	37	-1.0	-47.11	297.03	0.28	-46.83
CC1=CC=CC(C)=C1CN(C)C(=O)CCC1=N[N-]N=N1	REAL250004694075	0	38	-1.0	-39.79	295.36	5.63	-34.16
CC1=CC=CC(C)=C1CN(C)C(=O)CCC1=NN=N[N-]1	REAL250004694075	1	38	-1.0	-39.79	295.42	5.65	-34.14
CN(CC1=CC(C#N)=CS1)C(=O)CCC1=N[N-]N=N1	REAL250004694076	0	30	-1.0	-44.15	286.95	4.33	-39.82
CN(CC1=CC(C#N)=CS1)C(=O)CCC1=NN=N[N-]1	REAL250004694076	1	30	-1.0	-44.13	287.00	4.35	-39.78
O=C(CCC1=NN=N[N-]1)NCC1=CN(CC2CCC2)N=C1	REAL250004694077	0	39	-1.0	-41.78	329.90	3.45	-38.33
O=C(CCC1=N[N-]N=N1)NCC1=CN(CC2CCC2)N=C1	REAL250004694077	1	39	-1.0	-41.79	329.84	3.43	-38.36
CN1N=CC=C1C1CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004694078	0	37	-1.0	-41.30	304.31	2.14	-39.16
CN1N=CC=C1C1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004694078	1	37	-1.0	-41.33	304.37	2.15	-39.18
CN(CCN1CCNC(=O)C1)C(=O)CCC1=N[N-]N=N1	REAL250004694079	0	38	-1.0	-47.00	306.48	-1.61	-48.61
CN(CCN1CCNC(=O)C1)C(=O)CCC1=NN=N[N-]1	REAL250004694079	1	38	-1.0	-46.99	306.54	-1.59	-48.58
N#CC1=CSC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004694080	0	26	-1.0	-43.54	263.14	0.07	-43.47
N#CC1=CSC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004694080	1	26	-1.0	-43.55	263.19	0.08	-43.47
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1CCOCC1	REAL250004694081	0	42	-1.0	-39.34	315.52	2.22	-37.12
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1CCOCC1	REAL250004694081	1	42	-1.0	-39.40	315.57	2.24	-37.16
CC1=CC=C(S(C)(=O)=NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004694082	0	34	-1.0	-53.84	303.19	2.17	-51.67
CC1=CC=C(S(C)(=O)=NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004694082	1	34	-1.0	-53.86	303.25	2.18	-51.68
CC1(C#N)CN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004694083	0	31	-1.0	-44.36	264.89	1.40	-42.96
CC1(C#N)CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004694083	1	31	-1.0	-44.40	264.95	1.42	-42.98
CC1(C)CCC(CCNC(=O)CCC2=N[N-]N=N2)OC1	REAL250004694084	0	42	-1.0	-40.39	330.47	2.69	-37.70
CC1(C)CCC(CCNC(=O)CCC2=NN=N[N-]2)OC1	REAL250004694084	1	42	-1.0	-40.37	330.53	2.71	-37.66
COC1=C(Cl)C=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004694085	0	33	-1.0	-40.35	301.24	3.17	-37.18
COC1=C(Cl)C=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004694085	1	33	-1.0	-40.36	301.29	3.18	-37.18
O=C(CCC1=N[N-]N=N1)N1CCC2(CC1)CC(=O)C=CO2	REAL250004694086	0	37	-1.0	-44.04	298.83	3.01	-41.03
O=C(CCC1=NN=N[N-]1)N1CCC2(CC1)CC(=O)C=CO2	REAL250004694086	1	37	-1.0	-44.02	298.89	3.03	-40.99
O=C(CCC1=N[N-]N=N1)N1CCCC2(COCCO2)C1	REAL250004694087	0	38	-1.0	-42.26	294.97	1.83	-40.43
O=C(CCC1=NN=N[N-]1)N1CCCC2(COCCO2)C1	REAL250004694087	1	38	-1.0	-42.23	295.03	1.84	-40.39
O=C(CCC1=N[N-]N=N1)N1CCOCC1CC1CCOC1	REAL250004694088	0	41	-1.0	-39.83	308.93	1.55	-38.28
O=C(CCC1=NN=N[N-]1)N1CCOCC1CC1CCOC1	REAL250004694088	1	41	-1.0	-39.87	308.99	1.57	-38.30
O=C(CCC1=N[N-]N=N1)NCC1CCC2CC1CO2	REAL250004694089	0	37	-1.0	-40.36	286.97	1.55	-38.81
O=C(CCC1=NN=N[N-]1)NCC1CCC2CC1CO2	REAL250004694089	1	37	-1.0	-40.37	287.03	1.56	-38.81
O=C(CCC1=N[N-]N=N1)NCC1CCC(C2CC2)O1	REAL250004694090	0	37	-1.0	-40.30	307.31	2.30	-38.00
O=C(CCC1=NN=N[N-]1)NCC1CCC(C2CC2)O1	REAL250004694090	1	37	-1.0	-40.33	307.37	2.31	-38.02
O=C(CCC1=N[N-]N=N1)N1CCOCC1CC1CCCO1	REAL250004694091	0	41	-1.0	-38.42	314.06	2.41	-36.01
O=C(CCC1=NN=N[N-]1)N1CCOCC1CC1CCCO1	REAL250004694091	1	41	-1.0	-38.43	314.11	2.43	-36.00
O=C(CCC1=N[N-]N=N1)NCC1(C2(O)CCC2)CC1	REAL250004694092	0	37	-1.0	-38.98	295.78	0.75	-38.23
O=C(CCC1=NN=N[N-]1)NCC1(C2(O)CCC2)CC1	REAL250004694092	1	37	-1.0	-39.00	295.84	0.76	-38.24
O=C(CCC1=N[N-]N=N1)NCC12CC(CO)(C1)CO2	REAL250004694093	0	35	-1.0	-42.37	295.76	-2.44	-44.81
O=C(CCC1=NN=N[N-]1)NCC12CC(CO)(C1)CO2	REAL250004694093	1	35	-1.0	-42.36	295.82	-2.42	-44.78
C[C@]12CN(C(=O)CCC3=N[N-]N=N3)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL250004694094	0	38	-1.0	-39.60	291.46	4.85	-34.75
C[C@]12CN(C(=O)CCC3=NN=N[N-]3)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL250004694094	1	38	-1.0	-39.61	291.51	4.86	-34.75
C[C@]12CN(C(=O)CCC3=N[N-]N=N3)C[C@H]1[C@H]1CC[C@@H]2C1	REAL250004694095	0	40	-1.0	-39.47	297.00	4.87	-34.60
C[C@]12CN(C(=O)CCC3=NN=N[N-]3)C[C@H]1[C@H]1CC[C@@H]2C1	REAL250004694095	1	40	-1.0	-39.51	297.06	4.88	-34.63
O=C(CCC1=N[N-]N=N1)NCC[C@@H]1CCCC[C@@H]1O	REAL250004694096	0	39	-1.0	-40.32	308.02	0.49	-39.83
O=C(CCC1=NN=N[N-]1)NCC[C@@H]1CCCC[C@@H]1O	REAL250004694096	1	39	-1.0	-40.29	308.08	0.51	-39.78
O=C(CCC1=N[N-]N=N1)N1CC(NC2COC2)C1	REAL250004694097	0	33	-1.0	-41.56	280.70	-1.72	-43.28
O=C(CCC1=NN=N[N-]1)N1CC(NC2COC2)C1	REAL250004694097	1	33	-1.0	-41.57	280.76	-1.70	-43.27
COC1=CC=C([C@@H](C)NC(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004694098	0	39	-1.0	-40.25	324.66	3.57	-36.68
COC1=CC=C([C@@H](C)NC(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004694098	1	39	-1.0	-40.24	324.72	3.59	-36.65
COC1=CN=C(CNC(=O)CCC2=N[N-]N=N2)NC1=O	REAL250004694099	0	32	-1.0	-45.14	284.65	-0.71	-45.85
COC1=CN=C(CNC(=O)CCC2=NN=N[N-]2)NC1=O	REAL250004694099	1	32	-1.0	-45.13	284.71	-0.70	-45.83
C[C@@H](NC(=O)CCC1=N[N-]N=N1)C1=CC=C2OCCC2=C1	REAL250004694100	0	37	-1.0	-40.84	311.01	3.38	-37.46
C[C@@H](NC(=O)CCC1=NN=N[N-]1)C1=CC=C2OCCC2=C1	REAL250004694100	1	37	-1.0	-40.88	311.07	3.40	-37.48
O=C(CCC1=N[N-]N=N1)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1	REAL250004694101	0	33	-1.0	-48.26	282.35	-0.29	-48.55
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CCC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1O	REAL250004694135	0	33	-1.0	-39.72	283.53	1.33	-38.39
CCC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1O	REAL250004694135	1	33	-1.0	-39.70	283.59	1.35	-38.35
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CSCC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004694142	0	36	-1.0	-39.51	298.88	4.59	-34.92
CSCC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004694142	1	36	-1.0	-39.50	298.93	4.60	-34.90
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CC(C)C1=CN=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004694144	0	34	-1.0	-39.47	286.88	2.71	-36.76
CC(C)C1=CN=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004694144	1	34	-1.0	-39.46	286.82	2.69	-36.77
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CCOC(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004694146	0	41	-1.0	-39.79	331.96	4.21	-35.58
CCOC(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004694146	1	41	-1.0	-39.76	332.02	4.22	-35.54
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CC(C)(C)OC[C@H]1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004694148	0	45	-1.0	-39.37	331.31	5.67	-33.70
CC(C)(C)OC[C@H]1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004694148	1	45	-1.0	-39.33	331.36	5.69	-33.64
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CCNC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004694151	0	33	-1.0	-40.41	283.18	1.28	-39.13
CCNC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004694151	1	33	-1.0	-40.39	283.23	1.29	-39.10
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CC(C)C(NC(=O)CCC1=NN=N[N-]1)C1=CN(C)N=C1	REAL250004694155	0	38	-1.0	-41.87	310.57	2.33	-39.54
CC(C)C(NC(=O)CCC1=N[N-]N=N1)C1=CN(C)N=C1	REAL250004694155	1	38	-1.0	-41.89	310.52	2.31	-39.58
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CC(CC1=CC=NO1)NC(=O)CCC1=NN=N[N-]1	REAL250004694190	1	31	-1.0	-44.81	274.37	1.94	-42.87
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CC(C)C1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(Cl)=C1	REAL250004694191	1	35	-1.0	-37.83	305.84	5.13	-32.70
CC1CC2=CC=CC(O)=C2N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004694192	0	37	-1.0	-42.01	297.04	4.71	-37.30
CC1CC2=CC=CC(O)=C2N(C(=O)CCC2=NN=N[N-]2)C1	REAL250004694192	1	37	-1.0	-41.97	297.09	4.72	-37.25
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CCC1=CC(OC)=C(NC(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004694206	0	39	-1.0	-41.05	317.71	3.91	-37.14
CCC1=CC(OC)=C(NC(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004694206	1	39	-1.0	-41.06	317.77	3.93	-37.13
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CCOC(=O)[C@@H]1CC[C@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004694209	0	38	-1.0	-41.32	317.99	3.44	-37.88
CCOC(=O)[C@@H]1CC[C@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004694209	1	38	-1.0	-41.34	318.04	3.46	-37.88
CN1C(CNC(=O)CCC2=N[N-]N=N2)CCS1(=O)=O	REAL250004694210	0	34	-1.0	-51.39	292.51	-1.71	-53.10
CN1C(CNC(=O)CCC2=NN=N[N-]2)CCS1(=O)=O	REAL250004694210	1	34	-1.0	-51.38	292.57	-1.69	-53.07
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COC(=O)CC1(CNC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004694213	0	41	-1.0	-43.51	326.60	3.60	-39.91
COC(=O)CC1(CNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004694213	1	41	-1.0	-43.53	326.66	3.62	-39.91
NC(=O)COC1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004694214	0	31	-1.0	-48.56	277.52	-1.56	-50.12
NC(=O)COC1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004694214	1	31	-1.0	-48.52	277.58	-1.55	-50.07
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CC1=C(C(C)NC(=O)CCC2=N[N-]N=N2)SN=N1	REAL250004694216	0	30	-1.0	-39.85	275.04	0.63	-39.22
CC1=C(C(C)NC(=O)CCC2=NN=N[N-]2)SN=N1	REAL250004694216	1	30	-1.0	-39.87	275.10	0.64	-39.23
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CC1(C)COCC(CNC(=O)CCC2=N[N-]N=N2)O1	REAL250004694218	0	37	-1.0	-39.97	301.15	0.23	-39.74
CC1(C)COCC(CNC(=O)CCC2=NN=N[N-]2)O1	REAL250004694218	1	37	-1.0	-40.00	301.21	0.25	-39.75
NC1=C2CN(C(=O)CCC3=N[N-]N=N3)CCC2=NO1	REAL250004694219	0	31	-1.0	-41.28	264.03	-0.68	-41.96
NC1=C2CN(C(=O)CCC3=NN=N[N-]3)CCC2=NO1	REAL250004694219	1	31	-1.0	-41.32	264.08	-0.67	-41.99
CC1=CC=C(NC(=O)CCC2=N[N-]N=N2)C(N)=C1[N+](=O)[O-]	REAL250004694220	0	33	-1.0	-39.15	292.03	2.37	-36.78
CC1=CC=C(NC(=O)CCC2=NN=N[N-]2)C(N)=C1[N+](=O)[O-]	REAL250004694220	1	33	-1.0	-39.17	292.09	2.39	-36.78
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O=C(CCC1=NN=N[N-]1)NCCCOC1CCC1	REAL250004694221	1	36	-1.0	-39.42	301.92	1.89	-37.53
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O=C(CCC1=NN=N[N-]1)NNC1=CC(F)=NC(F)=C1F	REAL250004694222	1	27	-1.0	-38.22	261.77	0.39	-37.83
CC1=CC(NNC(=O)CCC2=N[N-]N=N2)=NN=C1C	REAL250004694223	0	32	-1.0	-43.35	279.60	1.52	-41.83
CC1=CC(NNC(=O)CCC2=NN=N[N-]2)=NN=C1C	REAL250004694223	1	32	-1.0	-43.33	279.66	1.53	-41.80
CCCC1=CC(=O)NC(NNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004694224	0	36	-1.0	-40.75	314.74	2.79	-37.96
CCCC1=CC(=O)NC(NNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004694224	1	36	-1.0	-40.72	314.79	2.80	-37.92
COC(=O)C1=CC(CNC(=O)CCC2=N[N-]N=N2)=C(C)O1	REAL250004694225	0	35	-1.0	-41.98	316.26	2.24	-39.74
COC(=O)C1=CC(CNC(=O)CCC2=NN=N[N-]2)=C(C)O1	REAL250004694225	1	35	-1.0	-41.97	316.31	2.26	-39.71
O=C(CCC1=N[N-]N=N1)NC1=CC=C(OCCF)C=C1	REAL250004694226	0	33	-1.0	-43.21	289.45	2.95	-40.26
O=C(CCC1=NN=N[N-]1)NC1=CC=C(OCCF)C=C1	REAL250004694226	1	33	-1.0	-43.23	289.51	2.97	-40.26
CC(C)C1=NOC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004694227	0	34	-1.0	-40.12	295.81	1.97	-38.15
CC(C)C1=NOC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004694227	1	34	-1.0	-40.11	295.87	1.98	-38.13
O=C(CCC1=N[N-]N=N1)NCCC1(O)CCCCC1	REAL250004694228	0	39	-1.0	-39.46	305.07	0.60	-38.86
O=C(CCC1=NN=N[N-]1)NCCC1(O)CCCCC1	REAL250004694228	1	39	-1.0	-39.42	305.13	0.61	-38.81
O=C(CCC1=N[N-]N=N1)NCC1=CC(=O)C(O)=CO1	REAL250004694229	0	29	-1.0	-49.24	268.75	-1.31	-50.55
O=C(CCC1=NN=N[N-]1)NCC1=CC(=O)C(O)=CO1	REAL250004694229	1	29	-1.0	-49.26	268.81	-1.29	-50.55
CCOC(=O)C1=C(NC(=O)CCC2=N[N-]N=N2)NC=C1	REAL250004694230	0	33	-1.0	-39.86	291.35	3.39	-36.47
CCOC(=O)C1=C(NC(=O)CCC2=NN=N[N-]2)NC=C1	REAL250004694230	1	33	-1.0	-39.86	291.41	3.41	-36.45
O=C(CCC1=N[N-]N=N1)NC(CO)C(F)(F)F	REAL250004694231	0	26	-1.0	-41.74	241.93	-2.19	-43.93
O=C(CCC1=NN=N[N-]1)NC(CO)C(F)(F)F	REAL250004694231	1	26	-1.0	-41.77	241.99	-2.17	-43.94
O=C(CCC1=N[N-]N=N1)N[C@H](CO)C(F)(F)F	REAL250004694232	0	26	-1.0	-41.76	241.93	-2.20	-43.96
O=C(CCC1=NN=N[N-]1)N[C@H](CO)C(F)(F)F	REAL250004694232	1	26	-1.0	-41.76	241.99	-2.18	-43.94
CCOC(=O)CC1(NC(=O)CCC2=N[N-]N=N2)COC1	REAL250004694234	0	36	-1.0	-41.47	307.64	0.62	-40.85
CCOC(=O)CC1(NC(=O)CCC2=NN=N[N-]2)COC1	REAL250004694234	1	36	-1.0	-41.41	307.69	0.64	-40.77
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=C1C=CC(=O)N2	REAL250004694235	0	32	-1.0	-42.88	279.96	1.76	-41.12
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=C1C=CC(=O)N2	REAL250004694235	1	32	-1.0	-42.87	280.02	1.78	-41.09
CN1N=NN=C1C1=CC=CC=C1NC(=O)CCC1=N[N-]N=N1	REAL250004694236	0	34	-1.0	-47.33	297.17	2.27	-45.06
CN1N=NN=C1C1=CC=CC=C1NC(=O)CCC1=NN=N[N-]1	REAL250004694236	1	34	-1.0	-47.33	297.22	2.28	-45.05
O=C(CCC1=N[N-]N=N1)N[C@@H](CO)C(F)(F)F	REAL250004694237	0	26	-1.0	-41.75	241.94	-2.20	-43.95
O=C(CCC1=NN=N[N-]1)N[C@@H](CO)C(F)(F)F	REAL250004694237	1	26	-1.0	-41.78	241.99	-2.17	-43.95
O=C(CCC1=N[N-]N=N1)N(CC1=CC=CC=C1)C1COC1	REAL250004694238	0	37	-1.0	-40.09	299.67	3.57	-36.52
O=C(CCC1=NN=N[N-]1)N(CC1=CC=CC=C1)C1COC1	REAL250004694238	1	37	-1.0	-40.10	299.73	3.58	-36.52
O=C(CCC1=N[N-]N=N1)N1CCN(CCF)CC1	REAL250004694239	0	34	-1.0	-39.34	275.01	1.12	-38.22
O=C(CCC1=NN=N[N-]1)N1CCN(CCF)CC1	REAL250004694239	1	34	-1.0	-39.38	275.07	1.13	-38.25
CCOC(=O)C(O)C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004694240	0	35	-1.0	-40.67	301.47	-0.11	-40.78
CCOC(=O)C(O)C(C)NC(=O)CCC1=NN=N[N-]1	REAL250004694240	1	35	-1.0	-40.69	301.53	-0.09	-40.78
O=C(CCC1=N[N-]N=N1)N[C@@H]1CO[C@H]1C1=CC=CC=C1	REAL250004694241	0	34	-1.0	-40.57	295.16	2.08	-38.49
O=C(CCC1=NN=N[N-]1)N[C@@H]1CO[C@H]1C1=CC=CC=C1	REAL250004694241	1	34	-1.0	-40.60	295.22	2.09	-38.51
O=C(CCC1=N[N-]N=N1)NCC1=CC=CC(OC(F)F)=C1	REAL250004694243	0	33	-1.0	-41.49	296.84	2.28	-39.21
O=C(CCC1=NN=N[N-]1)NCC1=CC=CC(OC(F)F)=C1	REAL250004694243	1	33	-1.0	-41.47	296.90	2.29	-39.18
CCOC1=CC=C(CCNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004694244	0	39	-1.0	-41.54	330.44	3.69	-37.85
CCOC1=CC=C(CCNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004694244	1	39	-1.0	-41.58	330.50	3.71	-37.87
COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004694245	0	41	-1.0	-43.51	321.37	4.29	-39.22
COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004694245	1	41	-1.0	-43.52	321.43	4.31	-39.21
CS(=O)(=O)C1CCC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004694246	0	35	-1.0	-48.49	302.91	-0.67	-49.16
CS(=O)(=O)C1CCC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004694246	1	35	-1.0	-48.51	302.97	-0.65	-49.16
O=C(CCC1=N[N-]N=N1)N1CCC1C1=CC=CC=C1F	REAL250004694247	0	33	-1.0	-41.51	285.50	5.08	-36.43
O=C(CCC1=NN=N[N-]1)N1CCC1C1=CC=CC=C1F	REAL250004694247	1	33	-1.0	-41.53	285.56	5.09	-36.44
CC1=NN2CCCN(C(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004694248	0	33	-1.0	-42.48	274.26	3.73	-38.75
CC1=NN2CCCN(C(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004694248	1	33	-1.0	-42.47	274.31	3.74	-38.73
O=C(CCC1=N[N-]N=N1)N1CCCCC2=CC(O)=CC=C21	REAL250004694249	0	37	-1.0	-41.59	301.96	3.32	-38.27
O=C(CCC1=NN=N[N-]1)N1CCCCC2=CC(O)=CC=C21	REAL250004694249	1	37	-1.0	-41.62	302.01	3.34	-38.28
CC1(OCCNC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004694250	0	39	-1.0	-39.80	312.16	2.20	-37.60
CC1(OCCNC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004694250	1	39	-1.0	-39.75	312.21	2.21	-37.54
O=C(CCC1=N[N-]N=N1)NCC1=NC=CC=C1Cl	REAL250004694251	0	28	-1.0	-41.69	266.67	1.26	-40.43
O=C(CCC1=NN=N[N-]1)NCC1=NC=CC=C1Cl	REAL250004694251	1	28	-1.0	-41.65	266.73	1.28	-40.37
O=C(CCC1=N[N-]N=N1)NC[C@@]1(O)C[C@H]2CC[C@@H]1C2	REAL250004694252	0	37	-1.0	-39.06	290.76	-0.06	-39.12
O=C(CCC1=NN=N[N-]1)NC[C@@]1(O)C[C@H]2CC[C@@H]1C2	REAL250004694252	1	37	-1.0	-39.13	290.80	-0.04	-39.17
O=C(CCC1=NN=N[N-]1)NC1CC(N2C=NN=C2)C1	REAL250004694253	0	32	-1.0	-46.52	278.25	3.86	-42.66
O=C(CCC1=N[N-]N=N1)NC1CC(N2C=NN=C2)C1	REAL250004694253	1	32	-1.0	-46.51	278.19	3.84	-42.67
O=C(CCC1=N[N-]N=N1)N1CCC(C2=NNC=C2)C1	REAL250004694254	0	33	-1.0	-44.30	279.18	1.93	-42.37
O=C(CCC1=NN=N[N-]1)N1CCC(C2=NNC=C2)C1	REAL250004694254	1	33	-1.0	-44.29	279.24	1.95	-42.34
O=C(CCC1=N[N-]N=N1)N1C2=CC=NC=C2N2CCC1C2	REAL250004694255	0	35	-1.0	-38.92	281.89	1.61	-37.31
O=C(CCC1=NN=N[N-]1)N1C2=CC=NC=C2N2CCC1C2	REAL250004694255	1	35	-1.0	-38.90	281.95	1.62	-37.28
O=C(CCC1=N[N-]N=N1)N1CCCC(C2=NNN=C2)C1	REAL250004694256	0	35	-1.0	-42.42	287.73	1.36	-41.06
O=C(CCC1=NN=N[N-]1)N1CCCC(C2=NNN=C2)C1	REAL250004694256	1	35	-1.0	-42.41	287.79	1.38	-41.03
CON(C)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004694257	0	38	-1.0	-39.67	302.58	1.90	-37.77
CON(C)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004694257	1	38	-1.0	-39.62	302.64	1.91	-37.71
CC1=CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=NO1	REAL250004694258	0	28	-1.0	-46.18	278.86	0.15	-46.03
CC1=CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=NO1	REAL250004694258	1	28	-1.0	-46.14	278.91	0.12	-46.02
CCOCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694259	0	29	-1.0	-46.65	277.40	0.09	-46.56
CCOCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694259	1	29	-1.0	-46.59	277.45	0.06	-46.53
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=CC=N1	REAL250004694260	0	28	-1.0	-46.64	275.47	0.33	-46.31
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=CC=N1	REAL250004694260	1	28	-1.0	-46.70	275.42	0.36	-46.34
CC(C)=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694261	0	29	-1.0	-43.86	272.51	1.06	-42.80
CC(C)=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694261	1	29	-1.0	-43.80	272.56	1.04	-42.76
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=COCCO1	REAL250004694262	0	29	-1.0	-47.81	276.37	-0.28	-48.09
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=COCCO1	REAL250004694262	1	29	-1.0	-47.78	276.42	-0.31	-48.09
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=CC=C1	REAL250004694263	0	29	-1.0	-44.90	278.22	2.06	-42.84
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=CC=C1	REAL250004694263	1	29	-1.0	-44.89	278.27	2.03	-42.86
CC(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694264	0	31	-1.0	-43.60	281.05	1.11	-42.49
CC(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694264	1	31	-1.0	-43.57	281.10	1.09	-42.48
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCCCC1	REAL250004694265	0	35	-1.0	-43.57	304.00	2.32	-41.25
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCCCC1	REAL250004694265	1	35	-1.0	-43.50	304.05	2.29	-41.21
CC(=O)NCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694266	0	32	-1.0	-52.73	303.63	-1.93	-54.66
CC(=O)NCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694266	1	32	-1.0	-52.67	303.69	-1.96	-54.63
CC(C)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694267	0	34	-1.0	-43.83	303.39	1.82	-42.01
CC(C)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694267	1	34	-1.0	-43.77	303.44	1.79	-41.98
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCCO1	REAL250004694268	0	30	-1.0	-47.24	278.84	0.33	-46.91
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCCO1	REAL250004694268	1	30	-1.0	-47.19	278.90	0.30	-46.89
CSCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694269	0	26	-1.0	-45.83	265.88	0.19	-45.64
CSCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694269	1	26	-1.0	-45.81	265.94	0.16	-45.65
CSCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694270	0	29	-1.0	-43.60	287.56	1.00	-42.60
CSCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694270	1	29	-1.0	-43.57	287.61	0.97	-42.60
CC1=CC=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)O1	REAL250004694271	0	29	-1.0	-45.16	284.36	0.89	-44.27
CC1=CC=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)O1	REAL250004694271	1	29	-1.0	-45.11	284.41	0.86	-44.25
CC(=O)NC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694272	0	32	-1.0	-47.30	300.76	-1.72	-49.02
CC(=O)NC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694272	1	32	-1.0	-47.31	300.81	-1.75	-49.06
CC(NC(N)=O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694273	0	31	-1.0	-48.10	293.98	-4.50	-52.60
CC(NC(N)=O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694273	1	31	-1.0	-48.05	294.03	-4.53	-52.58
CC(=O)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694274	0	30	-1.0	-45.78	287.52	0.44	-45.34
CC(=O)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694274	1	30	-1.0	-45.77	287.58	0.41	-45.36
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=CS1	REAL250004694275	0	26	-1.0	-44.19	270.36	1.06	-43.13
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=CS1	REAL250004694275	1	26	-1.0	-44.19	270.41	1.04	-43.15
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=CO1	REAL250004694276	0	26	-1.0	-45.39	262.44	0.07	-45.32
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=CO1	REAL250004694276	1	26	-1.0	-45.34	262.50	0.04	-45.30
CC(=O)NCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694277	0	29	-1.0	-46.67	281.50	-2.56	-49.23
CC(=O)NCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694277	1	29	-1.0	-46.61	281.55	-2.59	-49.20
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(F)F	REAL250004694278	0	22	-1.0	-46.28	235.15	-0.77	-47.05
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(F)F	REAL250004694278	1	22	-1.0	-46.24	235.20	-0.80	-47.04
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1	REAL250004694279	0	26	-1.0	-44.16	253.34	0.53	-43.63
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1	REAL250004694279	1	26	-1.0	-44.07	253.39	0.51	-43.56
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCC(=O)N1	REAL250004694280	0	30	-1.0	-49.23	285.18	-2.36	-51.59
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCC(=O)N1	REAL250004694280	1	30	-1.0	-49.14	285.23	-2.39	-51.53
COCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694281	0	26	-1.0	-46.72	255.54	-0.87	-47.59
COCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694281	1	26	-1.0	-46.70	255.60	-0.90	-47.60
CC1CC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694282	0	29	-1.0	-43.65	269.26	1.25	-42.40
CC1CC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694282	1	29	-1.0	-43.61	269.31	1.22	-42.39
CC=CC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694283	0	30	-1.0	-44.40	291.56	1.81	-42.59
CC=CC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694283	1	30	-1.0	-44.38	291.62	1.78	-42.60
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCC1	REAL250004694284	0	29	-1.0	-43.78	269.54	1.05	-42.73
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCC1	REAL250004694284	1	29	-1.0	-43.71	269.59	1.02	-42.69
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCCC1	REAL250004694285	0	32	-1.0	-43.83	285.86	1.64	-42.19
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCCC1	REAL250004694285	1	32	-1.0	-43.77	285.91	1.61	-42.16
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=NC=C1	REAL250004694286	0	28	-1.0	-44.46	273.45	0.28	-44.18
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=NC=C1	REAL250004694286	1	28	-1.0	-44.49	273.40	0.31	-44.18
CCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694287	0	28	-1.0	-43.99	264.32	0.53	-43.46
CCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694287	1	28	-1.0	-43.98	264.37	0.50	-43.48
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=CN=C1	REAL250004694288	0	28	-1.0	-45.55	273.25	0.27	-45.28
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=CN=C1	REAL250004694288	1	28	-1.0	-45.61	273.20	0.30	-45.31
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCOCC1	REAL250004694289	0	33	-1.0	-45.04	295.12	-0.10	-45.14
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCOCC1	REAL250004694289	1	33	-1.0	-45.02	295.17	-0.13	-45.15
O=C(CC1C=CCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694290	0	33	-1.0	-44.72	298.19	2.29	-42.43
O=C(CC1C=CCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694290	1	33	-1.0	-44.68	298.24	2.26	-42.42
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C=CO1	REAL250004694291	0	29	-1.0	-44.79	279.89	0.83	-43.96
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C=CO1	REAL250004694291	1	29	-1.0	-44.79	279.94	0.80	-43.99
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CSC=C1	REAL250004694292	0	26	-1.0	-44.62	269.55	0.97	-43.65
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CSC=C1	REAL250004694292	1	26	-1.0	-44.56	269.60	0.94	-43.62
CC(=O)CCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694293	0	33	-1.0	-51.68	309.02	1.22	-50.46
CC(=O)CCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694293	1	33	-1.0	-51.65	309.08	1.20	-50.45
O=C(CN1C=NN=N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694294	0	27	-1.0	-55.40	271.68	-0.71	-56.11
O=C(CN1C=NN=N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694294	1	27	-1.0	-55.45	271.63	-0.68	-56.13
CC1=NOC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=C1	REAL250004694295	0	28	-1.0	-44.55	278.88	0.08	-44.47
CC1=NOC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=C1	REAL250004694295	1	28	-1.0	-44.53	278.94	0.05	-44.48
CN1C=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C=N1	REAL250004694296	0	29	-1.0	-47.33	283.30	-0.22	-47.55
CN1C=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C=N1	REAL250004694296	1	29	-1.0	-47.40	283.25	-0.19	-47.59
NC(=O)NCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694297	0	31	-1.0	-53.29	296.55	-4.72	-58.01
NC(=O)NCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694297	1	31	-1.0	-53.25	296.61	-4.75	-58.00
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)OC=C1	REAL250004694298	0	29	-1.0	-45.35	280.33	0.75	-44.60
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)OC=C1	REAL250004694298	1	29	-1.0	-45.32	280.38	0.72	-44.60
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=COC=C1	REAL250004694299	0	26	-1.0	-46.56	261.60	0.04	-46.52
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=COC=C1	REAL250004694299	1	26	-1.0	-46.56	261.66	0.01	-46.55
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC=CCC1	REAL250004694300	0	33	-1.0	-43.44	296.26	2.21	-41.23
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC=CCC1	REAL250004694300	1	33	-1.0	-43.36	296.32	2.18	-41.18
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=CN1	REAL250004694301	0	27	-1.0	-45.86	265.33	-0.15	-46.01
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=CN1	REAL250004694301	1	27	-1.0	-45.78	265.38	-0.18	-45.96
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CN=CC=N1	REAL250004694302	0	27	-1.0	-46.00	270.27	-1.55	-47.55
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CN=CC=N1	REAL250004694302	1	27	-1.0	-46.04	270.21	-1.52	-47.56
O=C(CN1C=CC=N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694303	0	29	-1.0	-49.88	283.10	0.15	-49.73
O=C(CN1C=CC=N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694303	1	29	-1.0	-49.92	283.05	0.17	-49.75
O=C(CC1CCCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694304	0	35	-1.0	-43.78	306.02	2.38	-41.40
O=C(CC1CCCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694304	1	35	-1.0	-43.71	306.07	2.35	-41.36
CC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694305	0	31	-1.0	-43.60	281.26	0.99	-42.61
CC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694305	1	31	-1.0	-43.49	281.31	0.96	-42.53
CN1C=CC=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694306	0	30	-1.0	-45.39	283.71	1.50	-43.89
CN1C=CC=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694306	1	30	-1.0	-45.40	283.76	1.48	-43.92
CCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694307	0	31	-1.0	-44.00	285.82	1.31	-42.69
CCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694307	1	31	-1.0	-43.96	285.87	1.28	-42.68
CCCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694308	0	34	-1.0	-43.90	307.32	2.09	-41.81
CCCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694308	1	34	-1.0	-43.86	307.37	2.06	-41.80
CC(C)(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694309	0	34	-1.0	-42.98	296.02	1.64	-41.34
CC(C)(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694309	1	34	-1.0	-42.91	296.07	1.61	-41.30
CCCCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694310	0	37	-1.0	-43.90	328.82	2.87	-41.03
CCCCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694310	1	37	-1.0	-43.87	328.87	2.84	-41.03
CC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694311	0	28	-1.0	-43.71	262.37	0.43	-43.28
CC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694311	1	28	-1.0	-43.69	262.42	0.40	-43.29
CC(C)SCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694312	0	32	-1.0	-45.45	305.63	1.71	-43.74
CC(C)SCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694312	1	32	-1.0	-45.44	305.68	1.68	-43.76
CCC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694313	0	31	-1.0	-43.62	280.50	1.07	-42.55
CCC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694313	1	31	-1.0	-43.54	280.55	1.04	-42.50
N#CCSCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694314	0	27	-1.0	-51.62	286.70	0.82	-50.80
N#CCSCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694314	1	27	-1.0	-51.63	286.75	0.80	-50.83
O=C(CN1C=NC=N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694315	0	28	-1.0	-51.61	277.89	1.58	-50.03
O=C(CN1C=NC=N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694315	1	28	-1.0	-51.64	277.84	1.61	-50.03
O=C(CC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694316	0	29	-1.0	-44.17	273.76	1.30	-42.87
O=C(CC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694316	1	29	-1.0	-44.15	273.82	1.27	-42.88
CC(C)OCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694317	0	35	-1.0	-43.99	318.63	0.55	-43.44
CC(C)OCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694317	1	35	-1.0	-43.95	318.68	0.52	-43.43
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1COCCO1	REAL250004694318	0	31	-1.0	-46.15	287.81	-0.87	-47.02
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1COCCO1	REAL250004694318	1	31	-1.0	-46.13	287.86	-0.89	-47.02
COC(=O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694319	0	28	-1.0	-50.58	274.77	0.74	-49.84
COC(=O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694319	1	28	-1.0	-50.51	274.82	0.71	-49.80
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=NN1	REAL250004694320	0	26	-1.0	-44.53	260.03	-1.47	-46.00
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=NN1	REAL250004694320	1	26	-1.0	-44.53	260.08	-1.49	-46.02
CC(=O)N(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694321	0	32	-1.0	-49.31	299.86	-0.20	-49.51
CC(=O)N(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694321	1	32	-1.0	-49.29	299.91	-0.23	-49.52
CCC(CC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694322	0	34	-1.0	-43.47	296.34	1.56	-41.91
CCC(CC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694322	1	34	-1.0	-43.44	296.40	1.53	-41.91
CC1=NNC=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694323	0	29	-1.0	-46.76	278.42	-0.89	-47.65
CC1=NNC=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694323	1	29	-1.0	-46.74	278.47	-0.92	-47.66
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CSN=N1	REAL250004694324	0	24	-1.0	-46.36	260.25	-1.61	-47.97
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CSN=N1	REAL250004694324	1	24	-1.0	-46.38	260.19	-1.58	-47.96
CCOCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694325	0	35	-1.0	-46.18	319.85	0.57	-45.61
CCOCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694325	1	35	-1.0	-46.14	319.90	0.54	-45.60
O=C(COCC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694326	0	33	-1.0	-46.86	309.07	1.67	-45.19
O=C(COCC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694326	1	33	-1.0	-46.89	309.12	1.64	-45.25
O=C(CC1CCCO1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694327	0	33	-1.0	-47.98	298.92	0.79	-47.19
O=C(CC1CCCO1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694327	1	33	-1.0	-47.92	298.98	0.77	-47.15
CC1=CNC=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694328	0	30	-1.0	-48.18	284.18	0.61	-47.57
CC1=CNC=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694328	1	30	-1.0	-48.14	284.24	0.58	-47.56
CSC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694329	0	29	-1.0	-45.12	284.34	0.74	-44.38
CSC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694329	1	29	-1.0	-45.08	284.39	0.72	-44.36
CCOC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694330	0	32	-1.0	-46.11	297.19	0.79	-45.32
CCOC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694330	1	32	-1.0	-46.07	297.24	0.76	-45.31
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CNN=C1	REAL250004694331	0	26	-1.0	-46.51	260.32	-1.50	-48.01
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CNN=C1	REAL250004694331	1	26	-1.0	-46.47	260.37	-1.53	-48.00
CCOC(=O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694332	0	31	-1.0	-50.43	296.63	1.65	-48.78
CCOC(=O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694332	1	31	-1.0	-50.42	296.68	1.62	-48.80
CC(C)(C#N)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694333	0	29	-1.0	-47.64	280.65	0.56	-47.08
CC(C)(C#N)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694333	1	29	-1.0	-47.57	280.70	0.53	-47.04
COCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694335	0	32	-1.0	-46.19	297.99	-0.40	-46.59
COCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694335	1	32	-1.0	-46.18	298.05	-0.43	-46.61
C=CCSCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694336	0	30	-1.0	-45.73	300.16	1.64	-44.09
C=CCSCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694336	1	30	-1.0	-45.70	300.21	1.61	-44.09
CCOC1CC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694337	0	33	-1.0	-44.22	308.91	0.43	-43.79
CCOC1CC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694337	1	33	-1.0	-44.16	308.96	0.40	-43.76
CCSCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694338	0	32	-1.0	-43.65	309.02	1.89	-41.76
CCSCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694338	1	32	-1.0	-43.57	309.07	1.86	-41.71
COC(=O)NCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694339	0	30	-1.0	-46.11	292.32	-3.15	-49.26
COC(=O)NCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694339	1	30	-1.0	-46.05	292.37	-3.17	-49.22
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=NSN=C1	REAL250004694340	0	24	-1.0	-43.38	259.22	-2.02	-45.40
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=NSN=C1	REAL250004694340	1	24	-1.0	-43.40	259.17	-1.99	-45.39
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CN=NS1	REAL250004694341	0	24	-1.0	-43.36	260.55	-1.37	-44.73
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CN=NS1	REAL250004694341	1	24	-1.0	-43.39	260.49	-1.34	-44.73
CCCSCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694342	0	32	-1.0	-45.52	308.85	1.88	-43.64
CCCSCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694342	1	32	-1.0	-45.47	308.90	1.85	-43.62
CC(=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1	REAL250004694343	0	33	-1.0	-43.49	300.41	2.51	-40.98
CC(=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1	REAL250004694343	1	33	-1.0	-43.42	300.46	2.48	-40.94
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=NOC=C1	REAL250004694344	0	25	-1.0	-47.08	256.97	-0.71	-47.79
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=NOC=C1	REAL250004694344	1	25	-1.0	-47.06	256.92	-0.69	-47.75
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CN=CS1	REAL250004694345	0	25	-1.0	-44.59	265.42	-0.82	-45.41
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CN=CS1	REAL250004694345	1	25	-1.0	-44.61	265.37	-0.80	-45.41
CC1=NNC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=C1	REAL250004694346	0	29	-1.0	-44.58	281.97	-0.89	-45.47
CC1=NNC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=C1	REAL250004694346	1	29	-1.0	-44.54	282.02	-0.92	-45.46
O=C(C=C1CCCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694347	0	33	-1.0	-44.15	298.24	2.35	-41.80
O=C(C=C1CCCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694347	1	33	-1.0	-44.10	298.29	2.32	-41.78
COC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694348	0	29	-1.0	-46.15	275.33	-0.17	-46.32
COC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694348	1	29	-1.0	-46.07	275.38	-0.20	-46.27
CCC=C(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694349	0	32	-1.0	-44.09	291.52	1.82	-42.27
CCC=C(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694349	1	32	-1.0	-44.02	291.58	1.79	-42.23
CCCC(C)=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694350	0	35	-1.0	-43.26	315.48	2.60	-40.66
CCCC(C)=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694350	1	35	-1.0	-43.21	315.53	2.57	-40.64
CCOC(CC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694351	0	35	-1.0	-45.66	313.53	1.46	-44.20
CCOC(CC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694351	1	35	-1.0	-45.59	313.59	1.43	-44.16
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCOC1	REAL250004694352	0	30	-1.0	-44.46	276.85	-0.92	-45.38
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCOC1	REAL250004694352	1	30	-1.0	-44.42	276.90	-0.94	-45.36
COC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694353	0	29	-1.0	-46.15	275.33	-0.17	-46.32
COC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694353	1	29	-1.0	-46.07	275.38	-0.20	-46.27
CC(C)OCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694354	0	32	-1.0	-46.52	297.67	0.81	-45.71
CC(C)OCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694354	1	32	-1.0	-46.46	297.72	0.79	-45.67
CC(CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1	REAL250004694355	0	35	-1.0	-43.31	310.71	2.57	-40.74
CC(CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1	REAL250004694355	1	35	-1.0	-43.26	310.76	2.55	-40.71
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)N=CO1	REAL250004694356	0	28	-1.0	-46.47	276.85	-2.52	-48.99
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)N=CO1	REAL250004694356	1	28	-1.0	-46.49	276.80	-2.49	-48.98
C=CCCOCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694357	0	33	-1.0	-46.38	311.71	1.45	-44.93
C=CCCOCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694357	1	33	-1.0	-46.34	311.76	1.42	-44.92
CN1N=CC=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694359	0	29	-1.0	-44.29	278.73	-0.21	-44.50
CN1N=CC=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694359	1	29	-1.0	-44.35	278.68	-0.18	-44.53
O=C(CC(F)(F)F)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694361	0	25	-1.0	-46.27	260.24	0.17	-46.10
O=C(CC(F)(F)F)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694361	1	25	-1.0	-46.20	260.29	0.16	-46.04
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CNC(=O)C1	REAL250004694362	0	30	-1.0	-48.06	283.36	-2.66	-50.72
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CNC(=O)C1	REAL250004694362	1	30	-1.0	-47.98	283.42	-2.69	-50.67
CCCOCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694363	0	32	-1.0	-46.55	298.90	0.89	-45.66
CCCOCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694363	1	32	-1.0	-46.51	298.95	0.86	-45.65
COCCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694364	0	35	-1.0	-44.89	319.49	0.38	-44.51
COCCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694364	1	35	-1.0	-44.87	319.55	0.35	-44.52
NC(=O)CCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694365	0	32	-1.0	-53.91	302.00	-2.62	-56.53
NC(=O)CCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694365	1	32	-1.0	-53.83	302.05	-2.65	-56.48
CCC(OC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694367	0	32	-1.0	-45.32	296.35	0.70	-44.62
CCC(OC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694367	1	32	-1.0	-45.25	296.41	0.67	-44.58
CCC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694368	0	34	-1.0	-43.58	295.48	1.49	-42.09
CCC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694368	1	34	-1.0	-43.57	295.53	1.46	-42.11
COC(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694369	0	32	-1.0	-46.10	295.63	0.36	-45.74
COC(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694369	1	32	-1.0	-46.09	295.69	0.34	-45.75
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCCC1	REAL250004694370	0	35	-1.0	-43.81	304.16	2.17	-41.64
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCCC1	REAL250004694370	1	35	-1.0	-43.76	304.21	2.15	-41.61
CCCC(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694371	0	37	-1.0	-43.51	320.78	2.53	-40.98
CCCC(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694371	1	37	-1.0	-43.50	320.83	2.51	-40.99
C=CCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694372	0	29	-1.0	-43.71	277.13	1.09	-42.62
C=CCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694372	1	29	-1.0	-43.65	277.19	1.06	-42.59
CCOCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694373	0	32	-1.0	-43.99	298.35	-0.20	-44.19
CCOCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694373	1	32	-1.0	-43.99	298.40	-0.23	-44.22
COCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694374	0	29	-1.0	-43.95	276.50	-1.17	-45.12
COCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694374	1	29	-1.0	-43.91	276.55	-1.19	-45.10
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCCOC1	REAL250004694375	0	33	-1.0	-43.90	295.04	-0.08	-43.98
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCCOC1	REAL250004694375	1	33	-1.0	-43.95	295.10	-0.11	-44.06
NC(=O)C1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694376	0	30	-1.0	-47.92	292.59	-2.99	-50.91
NC(=O)C1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694376	1	30	-1.0	-47.91	292.64	-3.01	-50.92
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CSC=N1	REAL250004694377	0	25	-1.0	-46.55	265.51	-0.97	-47.52
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CSC=N1	REAL250004694377	1	25	-1.0	-46.59	265.46	-0.94	-47.53
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=COCC1	REAL250004694378	0	28	-1.0	-44.64	269.52	-0.40	-45.04
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=COCC1	REAL250004694378	1	28	-1.0	-44.60	269.57	-0.42	-45.02
CCC(=O)NCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694379	0	32	-1.0	-46.46	301.79	-1.74	-48.20
CCC(=O)NCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694379	1	32	-1.0	-46.40	301.84	-1.77	-48.17
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CNC=C1	REAL250004694380	0	27	-1.0	-48.58	265.46	-0.07	-48.65
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CNC=C1	REAL250004694380	1	27	-1.0	-48.54	265.51	-0.10	-48.64
CN(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694381	0	30	-1.0	-44.54	276.33	-1.90	-46.44
CN(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694381	1	30	-1.0	-44.50	276.38	-1.93	-46.43
CN1C=CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=N1	REAL250004694382	0	29	-1.0	-48.88	283.89	-0.18	-49.06
CN1C=CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=N1	REAL250004694382	1	29	-1.0	-48.92	283.84	-0.16	-49.08
COCCOCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694383	0	33	-1.0	-49.69	311.02	-0.67	-50.36
COCCOCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694383	1	33	-1.0	-49.65	311.08	-0.69	-50.34
CCCC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694384	0	34	-1.0	-43.64	302.00	1.83	-41.81
CCCC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694384	1	34	-1.0	-43.61	302.05	1.80	-41.81
CC1=NON=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694385	0	27	-1.0	-42.39	271.59	-0.69	-43.08
CC1=NON=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694385	1	27	-1.0	-42.30	271.65	-0.72	-43.02
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CN=CN1	REAL250004694386	0	26	-1.0	-46.73	260.15	-0.40	-47.13
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CN=CN1	REAL250004694386	1	26	-1.0	-46.67	260.20	-0.43	-47.10
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=COC=N1	REAL250004694387	0	25	-1.0	-46.95	257.28	-3.37	-50.32
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=COC=N1	REAL250004694387	1	25	-1.0	-47.00	257.23	-3.34	-50.34
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1CCC(=O)N1	REAL250004694388	0	30	-1.0	-50.96	285.15	-2.35	-53.31
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1CCC(=O)N1	REAL250004694388	1	30	-1.0	-50.94	285.20	-2.38	-53.32
CC(C#N)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694390	0	26	-1.0	-48.77	261.80	0.05	-48.72
CC(C#N)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694390	1	26	-1.0	-48.72	261.85	0.02	-48.70
CC1=NC=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)N1	REAL250004694392	0	29	-1.0	-46.00	282.13	-0.55	-46.55
CC1=NC=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)N1	REAL250004694392	1	29	-1.0	-45.98	282.19	-0.58	-46.56
COCC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694393	0	32	-1.0	-43.55	295.21	-0.46	-44.01
COCC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694393	1	32	-1.0	-43.52	295.26	-0.49	-44.01
C=CCOCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694394	0	30	-1.0	-46.85	290.30	0.66	-46.19
C=CCOCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694394	1	30	-1.0	-46.81	290.35	0.63	-46.18
CCCCOCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694395	0	35	-1.0	-46.42	320.40	1.67	-44.75
CCCCOCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694395	1	35	-1.0	-46.41	320.45	1.64	-44.77
CC(C)(C)C(=O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694396	0	33	-1.0	-42.75	300.14	0.82	-41.93
CC(C)(C)C(=O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694396	1	33	-1.0	-42.71	300.20	0.79	-41.92
CSCC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694397	0	32	-1.0	-43.27	304.97	1.57	-41.70
CSCC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694397	1	32	-1.0	-43.26	305.02	1.54	-41.72
O=C(CCC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694398	0	32	-1.0	-44.05	295.94	2.10	-41.95
O=C(CCC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694398	1	32	-1.0	-44.01	295.99	2.07	-41.94
CC(C)C(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694399	0	34	-1.0	-43.20	296.39	1.63	-41.57
CC(C)C(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694399	1	34	-1.0	-43.22	296.44	1.60	-41.62
CC(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C(C)(C)C	REAL250004694400	0	37	-1.0	-42.64	308.29	2.02	-40.62
CC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C(C)(C)C	REAL250004694400	1	37	-1.0	-42.66	308.35	1.99	-40.67
COC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694401	0	32	-1.0	-46.28	287.27	0.31	-45.97
COC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694401	1	32	-1.0	-46.22	287.33	0.28	-45.94
CN1CCCC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694402	0	34	-1.0	-45.37	303.77	-0.70	-46.07
CN1CCCC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694402	1	34	-1.0	-45.35	303.82	-0.73	-46.08
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(=O)NC1CC1	REAL250004694403	0	30	-1.0	-44.48	291.70	-1.70	-46.18
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(=O)NC1CC1	REAL250004694403	1	30	-1.0	-44.44	291.75	-1.73	-46.17
CC(C)(C)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694404	0	37	-1.0	-43.71	319.55	2.22	-41.49
CC(C)(C)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694404	1	37	-1.0	-43.69	319.61	2.19	-41.50
N#CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCC1	REAL250004694405	0	30	-1.0	-47.90	288.44	1.20	-46.70
N#CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCC1	REAL250004694405	1	30	-1.0	-47.86	288.49	1.17	-46.69
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC=CC1	REAL250004694406	0	30	-1.0	-43.62	278.37	1.53	-42.09
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC=CC1	REAL250004694406	1	30	-1.0	-43.61	278.42	1.50	-42.11
O=C(CC1CCOC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694407	0	33	-1.0	-45.94	297.04	-0.20	-46.14
O=C(CC1CCOC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694407	1	33	-1.0	-45.98	297.09	-0.23	-46.21
O=C(CC1=NNC=C1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694408	0	29	-1.0	-49.66	281.90	-0.81	-50.47
O=C(CC1=NNC=C1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694408	1	29	-1.0	-49.61	281.95	-0.84	-50.45
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CCCCO1	REAL250004694409	0	31	-1.0	-44.72	287.22	0.47	-44.25
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CCCCO1	REAL250004694409	1	31	-1.0	-44.69	287.27	0.44	-44.25
O=C(CC1CCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694410	0	32	-1.0	-44.05	290.73	1.82	-42.23
O=C(CC1CCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694410	1	32	-1.0	-44.01	290.78	1.79	-42.22
CCC(C)(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694411	0	37	-1.0	-42.93	310.24	2.12	-40.81
CCC(C)(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694411	1	37	-1.0	-42.85	310.29	2.10	-40.75
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCCS1	REAL250004694412	0	30	-1.0	-47.14	287.73	1.39	-45.75
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCCS1	REAL250004694412	1	30	-1.0	-47.11	287.79	1.36	-45.75
CN(C)C(=O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694413	0	32	-1.0	-53.79	296.27	0.75	-53.04
CN(C)C(=O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694413	1	32	-1.0	-53.76	296.32	0.72	-53.04
O=C(CCC1CCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694414	0	35	-1.0	-43.92	312.55	2.61	-41.31
O=C(CCC1CCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694414	1	35	-1.0	-43.86	312.61	2.58	-41.28
CCC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694415	0	32	-1.0	-43.83	294.98	1.74	-42.09
CCC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694415	1	32	-1.0	-43.84	295.03	1.71	-42.13
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)OC=N1	REAL250004694416	0	28	-1.0	-45.50	275.19	-2.63	-48.13
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)OC=N1	REAL250004694416	1	28	-1.0	-45.47	275.25	-2.64	-48.11
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1C2CCCC21	REAL250004694417	0	33	-1.0	-43.75	291.33	2.58	-41.17
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1C2CCCC21	REAL250004694417	1	33	-1.0	-43.70	291.38	2.56	-41.14
CC(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1	REAL250004694418	0	32	-1.0	-43.84	291.68	1.87	-41.97
CC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1	REAL250004694418	1	32	-1.0	-43.79	291.73	1.84	-41.95
CC=C(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694419	0	29	-1.0	-44.37	271.13	1.04	-43.33
CC=C(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694419	1	29	-1.0	-44.33	271.19	1.01	-43.32
CC(C)=C(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694420	0	32	-1.0	-43.74	287.13	1.77	-41.97
CC(C)=C(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694420	1	32	-1.0	-43.71	287.18	1.75	-41.96
CCC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCC1	REAL250004694421	0	35	-1.0	-43.60	304.99	2.11	-41.49
CCC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCC1	REAL250004694421	1	35	-1.0	-43.58	305.05	2.08	-41.50
CSC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694422	0	27	-1.0	-44.18	278.45	0.66	-43.52
CSC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694422	1	27	-1.0	-44.11	278.50	0.63	-43.48
O=C(CN1C=CN=N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694423	0	28	-1.0	-53.54	276.96	-1.15	-54.69
O=C(CN1C=CN=N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694423	1	28	-1.0	-53.57	276.91	-1.12	-54.69
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C=CN1	REAL250004694424	0	30	-1.0	-46.86	283.67	0.50	-46.36
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C=CN1	REAL250004694424	1	30	-1.0	-46.82	283.72	0.47	-46.35
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCC1	REAL250004694425	0	32	-1.0	-43.80	286.75	1.55	-42.25
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCC1	REAL250004694425	1	32	-1.0	-43.78	286.80	1.53	-42.25
C=CCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694426	0	32	-1.0	-44.33	298.63	1.87	-42.46
C=CCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694426	1	32	-1.0	-44.28	298.68	1.84	-42.44
CCCC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694427	0	35	-1.0	-43.98	316.48	2.51	-41.47
CCCC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694427	1	35	-1.0	-43.94	316.53	2.49	-41.45
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CCCC1	REAL250004694428	0	30	-1.0	-44.25	279.41	1.62	-42.63
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CCCC1	REAL250004694428	1	30	-1.0	-44.25	279.46	1.59	-42.66
CN1C=CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=C1	REAL250004694429	0	30	-1.0	-47.39	288.25	1.66	-45.73
CN1C=CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=C1	REAL250004694429	1	30	-1.0	-47.36	288.30	1.63	-45.73
O=C(C=C1CCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694430	0	30	-1.0	-44.44	281.99	1.75	-42.69
O=C(C=C1CCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694430	1	30	-1.0	-44.44	282.04	1.72	-42.72
COCC(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694431	0	35	-1.0	-45.52	313.99	0.23	-45.29
COCC(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694431	1	35	-1.0	-45.50	314.04	0.20	-45.30
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCCO1	REAL250004694432	0	33	-1.0	-45.08	296.89	-0.03	-45.11
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCCO1	REAL250004694432	1	33	-1.0	-45.02	296.94	-0.06	-45.08
CCC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)COC1	REAL250004694433	0	33	-1.0	-45.20	295.05	-0.21	-45.41
CCC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)COC1	REAL250004694433	1	33	-1.0	-45.13	295.10	-0.24	-45.37
CCC1(C)CC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694434	0	35	-1.0	-43.41	307.01	2.40	-41.01
CCC1(C)CC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694434	1	35	-1.0	-43.42	307.06	2.37	-41.05
CCCC(C)(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694435	0	35	-1.0	-43.61	311.63	-1.35	-44.96
CCCC(C)(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694435	1	35	-1.0	-43.60	311.68	-1.38	-44.98
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC12CCC2	REAL250004694436	0	33	-1.0	-44.01	300.65	2.47	-41.54
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC12CCC2	REAL250004694436	1	33	-1.0	-43.95	300.71	2.44	-41.51
CCC(=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)CC	REAL250004694437	0	35	-1.0	-43.18	312.58	2.55	-40.63
CCC(=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)CC	REAL250004694437	1	35	-1.0	-43.12	312.63	2.52	-40.60
CCC(CC)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694438	0	37	-1.0	-43.52	317.31	2.39	-41.13
CCC(CC)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694438	1	37	-1.0	-43.43	317.36	2.36	-41.07
CC(C)C1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694439	0	35	-1.0	-43.83	305.50	2.23	-41.60
CC(C)C1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694439	1	35	-1.0	-43.79	305.56	2.20	-41.59
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCSC1	REAL250004694440	0	30	-1.0	-44.15	285.36	1.37	-42.78
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCSC1	REAL250004694440	1	30	-1.0	-44.12	285.41	1.35	-42.77
CC1CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694441	0	32	-1.0	-43.64	289.29	1.63	-42.01
CC1CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694441	1	32	-1.0	-43.58	289.34	1.60	-41.98
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(O)CCCC1	REAL250004694442	0	33	-1.0	-43.23	294.12	-1.39	-44.62
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(O)CCCC1	REAL250004694442	1	33	-1.0	-43.16	294.17	-1.42	-44.58
COCC(C)(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694443	0	33	-1.0	-43.21	305.42	-3.44	-46.65
COCC(C)(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694443	1	33	-1.0	-43.15	305.47	-3.47	-46.62
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694444	0	29	-1.0	-43.95	271.09	1.13	-42.82
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694444	1	29	-1.0	-43.88	271.15	1.10	-42.78
CN1C=NC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=C1	REAL250004694445	0	29	-1.0	-49.78	283.83	1.25	-48.53
CN1C=NC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=C1	REAL250004694445	1	29	-1.0	-49.84	283.78	1.27	-48.57
CC(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694446	0	26	-1.0	-43.98	253.62	-2.37	-46.35
CC(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694446	1	26	-1.0	-43.97	253.67	-2.40	-46.37
CC(C)(C)C(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694447	0	35	-1.0	-43.44	303.98	0.06	-43.38
CC(C)(C)C(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694447	1	35	-1.0	-43.39	304.04	0.02	-43.37
CC1(C)C[C@@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694448	0	32	-1.0	-43.49	289.96	1.75	-41.74
CC1(C)C[C@@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694448	1	32	-1.0	-43.47	290.02	1.73	-41.74
CNC(=O)NCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694449	0	31	-1.0	-47.73	296.35	-3.91	-51.64
CNC(=O)NCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694449	1	31	-1.0	-47.68	296.40	-3.94	-51.62
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCO1	REAL250004694450	0	27	-1.0	-47.60	261.29	-0.61	-48.21
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCO1	REAL250004694450	1	27	-1.0	-47.53	261.35	-0.64	-48.17
CCC(C)C(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694451	0	35	-1.0	-43.20	308.32	-0.20	-43.40
CCC(C)C(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694451	1	35	-1.0	-43.23	308.36	-0.23	-43.46
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC(=O)C1	REAL250004694452	0	28	-1.0	-45.56	272.29	0.12	-45.44
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC(=O)C1	REAL250004694452	1	28	-1.0	-45.53	272.33	0.09	-45.44
CC(C)(F)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694453	0	28	-1.0	-41.97	268.50	0.47	-41.50
CC(C)(F)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694453	1	28	-1.0	-41.95	268.55	0.44	-41.51
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CN=CO1	REAL250004694454	0	25	-1.0	-45.54	257.28	-3.26	-48.80
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CN=CO1	REAL250004694454	1	25	-1.0	-45.57	257.23	-3.23	-48.80
COCC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694455	0	35	-1.0	-43.14	312.86	0.19	-42.95
COCC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694455	1	35	-1.0	-43.05	312.91	0.16	-42.89
O=C(CN1CCCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694456	0	34	-1.0	-43.98	298.81	-1.01	-44.99
O=C(CN1CCCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694456	1	34	-1.0	-43.89	298.86	-1.04	-44.93
CSC(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694457	0	32	-1.0	-46.60	303.38	1.55	-45.05
CSC(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694457	1	32	-1.0	-46.55	303.43	1.53	-45.02
CCC(SC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694458	0	32	-1.0	-44.87	300.86	1.94	-42.93
CCC(SC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694458	1	32	-1.0	-44.87	300.92	1.91	-42.96
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=NN=CN1	REAL250004694459	0	25	-1.0	-48.96	256.05	-0.52	-49.48
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCCCO1	REAL250004694460	0	33	-1.0	-46.13	296.77	1.14	-44.99
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCCCO1	REAL250004694460	1	33	-1.0	-46.09	296.82	1.11	-44.98
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCC1	REAL250004694461	0	33	-1.0	-44.02	297.88	2.33	-41.69
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCC1	REAL250004694461	1	33	-1.0	-43.99	297.94	2.31	-41.68
CCC(C)OCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694462	0	35	-1.0	-46.46	318.44	1.62	-44.84
CCC(C)OCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694462	1	35	-1.0	-46.43	318.49	1.59	-44.84
CC(C)C(O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694463	0	35	-1.0	-46.31	309.04	-0.37	-46.68
CC(C)C(O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694463	1	35	-1.0	-46.27	309.10	-0.39	-46.66
O=C(CC1=CC=CO1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694465	0	29	-1.0	-47.16	283.59	0.88	-46.28
O=C(CC1=CC=CO1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694465	1	29	-1.0	-47.13	283.64	0.85	-46.28
CCCC(O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694466	0	35	-1.0	-46.83	316.49	-0.31	-47.14
CCCC(O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694466	1	35	-1.0	-46.80	316.54	-0.34	-47.14
CC1(C)CC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694467	0	32	-1.0	-43.51	289.94	1.75	-41.76
CC1(C)CC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694467	1	32	-1.0	-43.50	289.99	1.73	-41.77
CCC(C)=C(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694468	0	35	-1.0	-43.40	306.33	2.42	-40.98
CCC(C)=C(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694468	1	35	-1.0	-43.38	306.38	2.39	-40.99
O=C(CCCCO)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694469	0	32	-1.0	-45.56	297.24	-2.03	-47.59
O=C(CCCCO)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694469	1	32	-1.0	-45.53	297.29	-2.06	-47.59
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)COC1	REAL250004694470	0	30	-1.0	-43.75	278.51	-1.15	-44.90
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)COC1	REAL250004694470	1	30	-1.0	-43.68	278.56	-1.18	-44.86
CC1CCCC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694471	0	35	-1.0	-43.53	301.90	2.23	-41.30
CC1CCCC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694471	1	35	-1.0	-43.48	301.95	2.21	-41.27
CC1OCCC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694472	0	33	-1.0	-44.86	293.40	-0.17	-45.03
CC1OCCC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694472	1	33	-1.0	-44.81	293.45	-0.20	-45.01
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCC=CO1	REAL250004694473	0	31	-1.0	-45.45	288.32	1.41	-44.04
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCC=CO1	REAL250004694473	1	31	-1.0	-45.43	288.37	1.38	-44.05
CC(C)(C)OCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694474	0	35	-1.0	-46.34	311.70	1.21	-45.13
CC(C)(C)OCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694474	1	35	-1.0	-46.27	311.75	1.18	-45.09
C#CCCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694475	0	33	-1.0	-45.10	313.10	2.61	-42.49
C#CCCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694475	1	33	-1.0	-45.02	313.15	2.58	-42.44
COCC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694476	0	33	-1.0	-45.87	308.84	0.08	-45.79
COCC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694476	1	33	-1.0	-45.85	308.89	0.05	-45.80
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1CCCO1	REAL250004694477	0	30	-1.0	-46.45	278.83	0.33	-46.12
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1CCCO1	REAL250004694477	1	30	-1.0	-46.39	278.88	0.30	-46.09
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1CCCO1	REAL250004694478	0	30	-1.0	-47.26	279.23	0.34	-46.92
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1CCCO1	REAL250004694478	1	30	-1.0	-47.20	279.29	0.32	-46.88
C#CCOCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694479	0	31	-1.0	-45.48	304.13	0.35	-45.13
C#CCOCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694479	1	31	-1.0	-45.47	304.19	0.32	-45.15
CC1CCC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694480	0	35	-1.0	-43.38	307.56	2.29	-41.09
CC1CCC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694480	1	35	-1.0	-43.33	307.61	2.26	-41.07
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CN=CN=C1	REAL250004694481	0	27	-1.0	-44.32	268.20	0.08	-44.24
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CN=CN=C1	REAL250004694481	1	27	-1.0	-44.35	268.14	0.10	-44.25
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CCOCC1	REAL250004694482	0	31	-1.0	-45.14	285.54	-0.12	-45.26
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CCOCC1	REAL250004694482	1	31	-1.0	-45.12	285.60	-0.15	-45.27
CCC(C)(CC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694483	0	37	-1.0	-43.52	311.42	1.96	-41.56
CCC(C)(CC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694483	1	37	-1.0	-43.49	311.47	1.93	-41.56
CC#CCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694484	0	33	-1.0	-47.13	313.43	2.79	-44.34
CC#CCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694484	1	33	-1.0	-47.10	313.48	2.76	-44.34
C#CCC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694485	0	33	-1.0	-43.42	304.72	2.06	-41.36
C#CCC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694485	1	33	-1.0	-43.38	304.77	2.03	-41.35
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCOC1	REAL250004694486	0	33	-1.0	-43.20	295.46	-0.44	-43.64
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCOC1	REAL250004694486	1	33	-1.0	-43.17	295.52	-0.47	-43.64
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1C=CCCC1	REAL250004694487	0	33	-1.0	-43.76	295.76	2.24	-41.52
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1C=CCCC1	REAL250004694487	1	33	-1.0	-43.71	295.81	2.21	-41.50
COC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCC1	REAL250004694488	0	33	-1.0	-42.92	298.18	-0.05	-42.97
COC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCC1	REAL250004694488	1	33	-1.0	-42.91	298.23	-0.08	-42.99
CCNC(=O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694489	0	32	-1.0	-53.76	300.40	-0.34	-54.10
CCNC(=O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694489	1	32	-1.0	-53.75	300.45	-0.37	-54.12
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(O)CCC1	REAL250004694490	0	30	-1.0	-44.58	277.60	-2.01	-46.59
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(O)CCC1	REAL250004694490	1	30	-1.0	-44.55	277.65	-2.04	-46.59
COC(C)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694491	0	35	-1.0	-45.40	317.53	0.37	-45.03
COC(C)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694491	1	35	-1.0	-45.38	317.59	0.35	-45.03
CCC(C)C(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694492	0	37	-1.0	-43.17	314.41	2.26	-40.91
CCC(C)C(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694492	1	37	-1.0	-43.15	314.46	2.23	-40.92
C#CCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694493	0	27	-1.0	-44.26	270.10	1.05	-43.21
C#CCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694493	1	27	-1.0	-44.25	270.15	1.02	-43.23
C#CCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694494	0	30	-1.0	-46.41	291.60	1.83	-44.58
C#CCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694494	1	30	-1.0	-46.36	291.65	1.80	-44.56
CC1(CC(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694495	0	32	-1.0	-43.89	293.76	1.79	-42.10
CC1(CC(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694495	1	32	-1.0	-43.86	293.81	1.75	-42.11
CCC(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694497	0	34	-1.0	-43.67	299.28	1.78	-41.89
CCC(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694497	1	34	-1.0	-43.56	299.33	1.75	-41.81
CC(F)(F)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694498	0	28	-1.0	-48.81	274.72	0.72	-48.09
CC(F)(F)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694498	1	28	-1.0	-48.82	274.78	0.70	-48.12
O=C(CC1OCCO1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694499	0	31	-1.0	-46.23	289.95	-0.78	-47.01
O=C(CC1OCCO1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694499	1	31	-1.0	-46.20	290.01	-0.81	-47.01
C=CC(C)(CC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694500	0	35	-1.0	-43.40	306.54	1.90	-41.50
C=CC(C)(CC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694500	1	35	-1.0	-43.36	306.59	1.87	-41.49
C[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694501	0	29	-1.0	-43.95	274.72	1.20	-42.75
C[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694501	1	29	-1.0	-43.93	274.77	1.18	-42.75
CC1=CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=CO1	REAL250004694502	0	29	-1.0	-46.37	283.51	0.87	-45.50
CC1=CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=CO1	REAL250004694502	1	29	-1.0	-46.29	283.56	0.84	-45.45
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CCCCC1	REAL250004694503	0	33	-1.0	-43.99	294.23	2.28	-41.71
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CCCCC1	REAL250004694503	1	33	-1.0	-43.94	294.28	2.26	-41.68
O=C(CC1=COC=C1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694504	0	29	-1.0	-47.00	283.57	0.71	-46.29
O=C(CC1=COC=C1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694504	1	29	-1.0	-46.95	283.62	0.68	-46.27
CC(C)C(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694505	0	37	-1.0	-43.20	308.01	1.93	-41.27
CC(C)C(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694505	1	37	-1.0	-43.14	308.06	1.90	-41.24
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)NN=N1	REAL250004694506	0	28	-1.0	-44.30	273.09	-2.24	-46.54
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)NN=N1	REAL250004694506	1	28	-1.0	-44.29	273.14	-2.27	-46.56
CC1CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CO1	REAL250004694507	0	33	-1.0	-43.66	297.71	-0.15	-43.81
CC1CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CO1	REAL250004694507	1	33	-1.0	-43.60	297.76	-0.18	-43.78
CC(C)C(F)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694508	0	31	-1.0	-43.57	289.81	1.06	-42.51
CC(C)C(F)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694508	1	31	-1.0	-43.50	289.87	1.03	-42.47
C[C@H](O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694509	0	26	-1.0	-43.96	253.62	-2.37	-46.33
C[C@H](O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694509	1	26	-1.0	-43.97	253.67	-2.40	-46.37
C[C@@H](O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694510	0	26	-1.0	-45.10	253.62	-2.37	-47.47
C[C@@H](O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694510	1	26	-1.0	-45.05	253.68	-2.40	-47.45
CC(C)(CO)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694511	0	32	-1.0	-43.77	290.61	-2.22	-45.99
CC(C)(CO)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694511	1	32	-1.0	-43.66	290.66	-2.24	-45.90
CC(C)C(C)(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694512	0	35	-1.0	-42.50	304.86	-1.38	-43.88
CC(C)C(C)(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694512	1	35	-1.0	-42.46	304.92	-1.41	-43.87
COC(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C(C)C	REAL250004694513	0	35	-1.0	-45.93	310.21	1.12	-44.81
COC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C(C)C	REAL250004694513	1	35	-1.0	-45.89	310.26	1.09	-44.80
CC(C)(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694514	0	29	-1.0	-47.39	272.37	-1.69	-49.08
CC(C)(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694514	1	29	-1.0	-47.33	272.42	-1.71	-49.04
CC(C)(O)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694515	0	35	-1.0	-44.51	312.72	-1.44	-45.95
CC(C)(O)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694515	1	35	-1.0	-44.44	312.77	-1.47	-45.91
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(F)CCCC1	REAL250004694516	0	32	-1.0	-44.02	293.17	1.66	-42.36
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(F)CCCC1	REAL250004694516	1	32	-1.0	-44.03	293.22	1.63	-42.40
C[C@H]1C[C@@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694517	0	29	-1.0	-43.99	274.72	1.20	-42.79
C[C@H]1C[C@@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694517	1	29	-1.0	-43.93	274.78	1.18	-42.75
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=NC=N1	REAL250004694518	0	27	-1.0	-45.05	270.52	0.11	-44.94
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=NC=N1	REAL250004694518	1	27	-1.0	-45.10	270.47	0.15	-44.95
CC1=NC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=CO1	REAL250004694519	0	28	-1.0	-46.31	279.21	-2.61	-48.92
CC1=NC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=CO1	REAL250004694519	1	28	-1.0	-46.32	279.27	-2.63	-48.95
C[C@H](NC(N)=O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694520	0	31	-1.0	-46.23	293.98	-4.50	-50.73
C[C@H](NC(N)=O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694520	1	31	-1.0	-46.17	294.03	-4.53	-50.70
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCC(F)C1	REAL250004694521	0	32	-1.0	-46.32	292.34	1.72	-44.60
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCC(F)C1	REAL250004694521	1	32	-1.0	-46.29	292.39	1.69	-44.60
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(F)CCC1	REAL250004694522	0	29	-1.0	-41.94	276.01	1.07	-40.87
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(F)CCC1	REAL250004694522	1	29	-1.0	-41.89	276.07	1.04	-40.85
CCCCC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694523	0	37	-1.0	-43.59	323.49	2.61	-40.98
CCCCC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694523	1	37	-1.0	-43.52	323.54	2.58	-40.94
CC(CC(N)=O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694524	0	32	-1.0	-46.76	295.84	-2.80	-49.56
CC(CC(N)=O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694524	1	32	-1.0	-46.67	295.89	-2.83	-49.50
CN1N=NC=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694525	0	28	-1.0	-45.19	273.42	-1.59	-46.78
CN1N=NC=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694525	1	28	-1.0	-45.26	273.37	-1.56	-46.82
COC(C)(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694526	0	35	-1.0	-45.20	305.38	1.01	-44.19
COC(C)(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694526	1	35	-1.0	-45.20	305.42	0.98	-44.22
C=C(CO)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694527	0	27	-1.0	-44.64	263.29	-2.92	-47.56
C=C(CO)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694527	1	27	-1.0	-44.61	263.35	-2.95	-47.56
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=NC=CS1	REAL250004694528	0	25	-1.0	-45.19	266.39	-0.85	-46.04
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=NC=CS1	REAL250004694528	1	25	-1.0	-45.21	266.34	-0.82	-46.03
CC(C)(C#N)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694529	0	32	-1.0	-44.18	295.30	1.26	-42.92
CC(C)(C#N)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694529	1	32	-1.0	-44.15	295.35	1.23	-42.92
CCC(C)(OC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694530	0	35	-1.0	-42.59	305.14	0.22	-42.37
CCC(C)(OC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694530	1	35	-1.0	-42.46	305.19	0.20	-42.26
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)NC=C1	REAL250004694531	0	30	-1.0	-45.59	283.29	0.54	-45.05
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)NC=C1	REAL250004694531	1	30	-1.0	-45.53	283.34	0.51	-45.02
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CN=CS1	REAL250004694532	0	25	-1.0	-44.59	265.42	-0.82	-45.41
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CN=CS1	REAL250004694532	1	25	-1.0	-44.61	265.37	-0.80	-45.41
C=CC(C)(O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694533	0	33	-1.0	-43.13	297.93	-0.30	-43.43
C=CC(C)(O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694533	1	33	-1.0	-43.15	297.99	-0.33	-43.48
CC(C)(C(N)=O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694534	0	32	-1.0	-53.19	292.84	-1.40	-54.59
CC(C)(C(N)=O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694534	1	32	-1.0	-53.14	292.89	-1.43	-54.57
CC(C)(O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694535	0	32	-1.0	-46.48	289.81	-1.14	-47.62
CC(C)(O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694535	1	32	-1.0	-46.41	289.86	-1.17	-47.58
O=C(CCC(F)F)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694536	0	28	-1.0	-45.27	276.98	0.80	-44.47
O=C(CCC(F)F)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694536	1	28	-1.0	-45.21	277.04	0.77	-44.44
CC=C(CC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694537	0	32	-1.0	-44.05	292.17	1.74	-42.31
CC=C(CC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694537	1	32	-1.0	-44.04	292.22	1.71	-42.33
CN1C=NC=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694538	0	29	-1.0	-46.81	278.44	1.16	-45.65
CN1C=NC=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694538	1	29	-1.0	-46.85	278.39	1.19	-45.66
COC(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1	REAL250004694539	0	33	-1.0	-45.12	305.63	1.55	-43.57
COC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1	REAL250004694539	1	33	-1.0	-45.09	305.68	1.53	-43.56
O=C(C[C@H]1CCOC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694540	0	33	-1.0	-45.52	297.03	-0.19	-45.71
O=C(C[C@H]1CCOC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694540	1	33	-1.0	-45.46	297.08	-0.22	-45.68
CSC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694541	0	30	-1.0	-43.80	298.22	1.52	-42.28
CSC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694541	1	30	-1.0	-43.69	298.27	1.49	-42.20
CC(C)[C@H](O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694542	0	32	-1.0	-43.30	289.91	-0.85	-44.15
CC(C)[C@H](O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694542	1	32	-1.0	-43.26	289.97	-0.88	-44.14
CCC(C)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694543	0	37	-1.0	-43.77	321.62	2.47	-41.30
CCC(C)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694543	1	37	-1.0	-43.73	321.67	2.44	-41.29
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(O)C1CC1	REAL250004694544	0	30	-1.0	-43.40	281.90	-0.57	-43.97
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(O)C1CC1	REAL250004694544	1	30	-1.0	-43.29	281.96	-0.60	-43.89
CC(C)[C@@H](O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694545	0	32	-1.0	-43.89	290.02	-0.81	-44.70
CC(C)[C@@H](O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694545	1	32	-1.0	-43.85	290.07	-0.84	-44.69
CC(O)(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1	REAL250004694546	0	33	-1.0	-43.78	298.95	-1.11	-44.89
CC(O)(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1	REAL250004694546	1	33	-1.0	-43.71	299.01	-1.14	-44.85
CC1(C)CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694547	0	35	-1.0	-43.85	304.50	1.96	-41.89
CC1(C)CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694547	1	35	-1.0	-43.80	304.56	1.94	-41.86
CCC(C)(C#N)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694548	0	32	-1.0	-48.42	297.42	1.04	-47.38
CCC(C)(C#N)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694548	1	32	-1.0	-48.35	297.46	1.01	-47.34
O=C(COC(F)F)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694549	0	26	-1.0	-46.47	267.14	-0.52	-46.99
O=C(COC(F)F)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694549	1	26	-1.0	-46.39	267.20	-0.55	-46.94
CN1N=CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=N1	REAL250004694550	0	28	-1.0	-45.70	278.84	-1.82	-47.52
CN1N=CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=N1	REAL250004694550	1	28	-1.0	-45.75	278.79	-1.81	-47.56
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1COC(=O)N1	REAL250004694551	0	28	-1.0	-51.62	275.25	-3.66	-55.28
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1COC(=O)N1	REAL250004694551	1	28	-1.0	-51.56	275.30	-3.68	-55.24
CON=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694552	0	26	-1.0	-45.90	265.29	-1.67	-47.57
CON=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694552	1	26	-1.0	-45.85	265.34	-1.70	-47.55
C=CC(C)(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694553	0	30	-1.0	-42.91	283.49	-2.08	-44.99
C=CC(C)(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694553	1	30	-1.0	-42.81	283.54	-2.10	-44.91
CN(C)C1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694554	1	34	-1.0	-42.77	299.39	-0.29	-43.06
CN(C)C1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694554	1	34	-1.0	-42.73	299.44	-0.31	-43.04
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=NC=CN1	REAL250004694555	0	26	-1.0	-47.30	261.27	-1.21	-48.51
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=NC=CN1	REAL250004694555	1	26	-1.0	-47.28	261.32	-1.24	-48.52
CC(C)C#CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694556	0	30	-1.0	-44.86	292.22	1.78	-43.08
CC(C)C#CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694556	1	30	-1.0	-44.84	292.27	1.75	-43.09
CC1=CNN=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694557	0	29	-1.0	-48.00	279.48	-0.80	-48.80
CC1=CNN=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694557	1	29	-1.0	-47.94	279.53	-0.83	-48.77
O=C(CC1(O)CCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694558	0	33	-1.0	-44.72	297.52	-0.08	-44.80
O=C(CC1(O)CCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694558	1	33	-1.0	-44.68	297.58	-0.11	-44.79
CC[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694559	0	32	-1.0	-43.86	296.12	1.97	-41.89
CC[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694559	1	32	-1.0	-43.84	296.17	1.94	-41.90
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1(F)F	REAL250004694560	0	26	-1.0	-46.90	266.34	0.69	-46.21
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1(F)F	REAL250004694560	1	26	-1.0	-46.81	266.39	0.67	-46.14
CC(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)=C1CCC1	REAL250004694561	0	33	-1.0	-44.47	299.70	2.52	-41.95
CC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)=C1CCC1	REAL250004694561	1	33	-1.0	-44.41	299.75	2.49	-41.92
CC(C)CCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694562	0	37	-1.0	-43.93	324.89	2.60	-41.33
CC(C)CCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694562	1	37	-1.0	-43.84	324.94	2.57	-41.27
COCC#CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694563	0	28	-1.0	-46.49	283.59	-0.57	-47.06
COCC#CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694563	1	28	-1.0	-46.49	283.64	-0.60	-47.09
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=NSC=C1	REAL250004694564	0	25	-1.0	-45.65	264.75	-0.48	-46.13
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=NSC=C1	REAL250004694564	1	25	-1.0	-45.68	264.70	-0.47	-46.15
C#CCOC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694565	0	31	-1.0	-48.44	302.97	1.33	-47.11
C#CCOC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694565	1	31	-1.0	-48.45	303.02	1.30	-47.15
CCC(C)=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694566	0	32	-1.0	-43.40	293.98	1.82	-41.58
CCC(C)=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694566	1	32	-1.0	-43.38	294.03	1.79	-41.59
CC1=NOC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694567	0	30	-1.0	-49.07	288.19	0.42	-48.65
CC1=NOC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694567	1	30	-1.0	-48.99	288.24	0.39	-48.60
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1CNC(=O)O1	REAL250004694568	0	28	-1.0	-52.94	275.24	-3.17	-56.11
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1CNC(=O)O1	REAL250004694568	1	28	-1.0	-52.92	275.29	-3.20	-56.12
C=CC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694569	0	32	-1.0	-43.52	290.02	1.39	-42.13
C=CC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694569	1	32	-1.0	-43.48	290.07	1.36	-42.12
O=C(CSC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694570	0	30	-1.0	-45.49	297.93	1.90	-43.59
O=C(CSC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694570	1	30	-1.0	-45.47	297.99	1.87	-43.60
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1C[C@@H]1C1CC1	REAL250004694571	0	33	-1.0	-44.18	307.01	2.78	-41.40
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1C[C@@H]1C1CC1	REAL250004694571	1	33	-1.0	-44.11	307.06	2.75	-41.36
CCC1CC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694572	0	32	-1.0	-43.56	290.65	1.98	-41.58
CCC1CC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694572	1	32	-1.0	-43.58	290.70	1.96	-41.62
O=C(CC1=NC=CN1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694573	0	29	-1.0	-50.78	281.44	-0.52	-51.30
O=C(CC1=NC=CN1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694573	1	29	-1.0	-50.74	281.49	-0.55	-51.29
C=CC(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694574	0	27	-1.0	-44.64	264.18	-1.64	-46.28
C=CC(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694574	1	27	-1.0	-44.58	264.23	-1.67	-46.25
N#CCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694575	0	29	-1.0	-51.23	285.17	1.05	-50.18
N#CCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694575	1	29	-1.0	-51.22	285.23	1.02	-50.20
CC(F)(F)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694576	0	25	-1.0	-41.92	254.68	-0.05	-41.97
CC(F)(F)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694576	1	25	-1.0	-41.91	254.73	-0.08	-41.99
C=CCC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694577	0	35	-1.0	-43.23	310.42	2.08	-41.15
C=CCC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694577	1	35	-1.0	-43.17	310.47	2.05	-41.12
N#CC1(CC(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694578	0	30	-1.0	-54.11	290.81	1.38	-52.73
N#CC1(CC(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694578	1	30	-1.0	-54.03	290.86	1.35	-52.68
CCCC(OC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694579	0	35	-1.0	-45.33	317.85	1.47	-43.86
CCCC(OC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694579	1	35	-1.0	-45.27	317.90	1.44	-43.83
CCC[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694580	0	35	-1.0	-43.78	317.62	2.75	-41.03
CCC[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694580	1	35	-1.0	-43.76	317.67	2.72	-41.04
CCC(O)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694581	0	32	-1.0	-46.98	294.99	-1.09	-48.07
CCC(O)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694581	1	32	-1.0	-46.89	295.05	-1.12	-48.01
O=C(CCCC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694582	0	35	-1.0	-44.09	317.44	2.88	-41.21
O=C(CCCC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694582	1	35	-1.0	-44.09	317.49	2.85	-41.24
N#CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694583	0	27	-1.0	-44.25	272.60	0.78	-43.47
N#CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694583	1	27	-1.0	-44.18	272.66	0.75	-43.43
CN1N=NC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=N1	REAL250004694584	0	27	-1.0	-48.05	273.73	-2.26	-50.31
CN1N=NC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=N1	REAL250004694584	1	27	-1.0	-48.06	273.68	-2.23	-50.29
CC1CC1CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694585	0	32	-1.0	-44.00	293.09	1.93	-42.07
CC1CC1CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694585	1	32	-1.0	-43.95	293.15	1.91	-42.04
CN1C=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)N=N1	REAL250004694586	0	28	-1.0	-49.26	279.33	-1.66	-50.92
CN1C=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)N=N1	REAL250004694586	1	28	-1.0	-49.31	279.28	-1.63	-50.94
CC(C)(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1	REAL250004694587	0	35	-1.0	-43.96	304.41	2.22	-41.74
CC(C)(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1	REAL250004694587	1	35	-1.0	-43.96	304.46	2.19	-41.77
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(F)CCOC1	REAL250004694588	0	30	-1.0	-44.07	283.01	-0.94	-45.01
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(F)CCOC1	REAL250004694588	1	30	-1.0	-44.01	283.06	-0.97	-44.98
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(CCF)CC1	REAL250004694589	0	32	-1.0	-45.19	301.57	1.88	-43.31
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(CCF)CC1	REAL250004694589	1	32	-1.0	-45.17	301.63	1.85	-43.32
O=C(CN1C=CN=C1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694590	0	29	-1.0	-50.07	283.68	1.81	-48.26
O=C(CN1C=CN=C1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694590	1	29	-1.0	-50.00	283.74	1.78	-48.22
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC(=O)N1	REAL250004694591	0	27	-1.0	-49.78	267.21	-3.67	-53.45
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC(=O)N1	REAL250004694591	1	27	-1.0	-49.71	267.26	-3.69	-53.40
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCNC1=O	REAL250004694592	0	30	-1.0	-52.54	281.72	-2.48	-55.02
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCNC1=O	REAL250004694592	1	30	-1.0	-52.52	281.77	-2.51	-55.03
O=C(CC1CC(=O)N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694593	0	30	-1.0	-48.60	288.18	-2.93	-51.53
O=C(CC1CC(=O)N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694593	1	30	-1.0	-48.61	288.23	-2.95	-51.56
CC(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCC1	REAL250004694594	0	35	-1.0	-43.52	308.66	2.41	-41.11
CC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCC1	REAL250004694594	1	35	-1.0	-43.45	308.72	2.38	-41.07
O=C(C#CC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694595	0	28	-1.0	-45.24	281.89	1.95	-43.29
O=C(C#CC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694595	1	28	-1.0	-45.16	281.94	1.92	-43.24
CC(C)(C)C#CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694596	0	33	-1.0	-44.84	312.35	2.31	-42.53
CC(C)(C)C#CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694596	1	33	-1.0	-44.80	312.41	2.29	-42.51
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(O)CCOC1	REAL250004694597	0	31	-1.0	-45.32	285.03	-3.99	-49.31
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(O)CCOC1	REAL250004694597	1	31	-1.0	-45.29	285.08	-4.02	-49.31
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(O)C1CCC1	REAL250004694598	0	33	-1.0	-44.15	297.30	0.04	-44.11
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(O)C1CCC1	REAL250004694598	1	33	-1.0	-44.08	297.35	0.01	-44.07
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004694599	0	28	-1.0	-44.34	282.30	0.89	-43.45
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004694599	1	28	-1.0	-44.32	282.35	0.86	-43.46
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC12CC2	REAL250004694600	0	30	-1.0	-44.43	285.79	2.00	-42.43
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC12CC2	REAL250004694600	1	30	-1.0	-44.35	285.84	1.97	-42.38
O=C(CC1=NNC=N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694601	0	28	-1.0	-51.80	277.44	-0.40	-52.20
O=C(CC1=NNC=N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694601	1	28	-1.0	-51.77	277.50	-0.43	-52.20
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(F)=C1CCC1	REAL250004694602	0	30	-1.0	-43.56	287.61	1.83	-41.73
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(F)=C1CCC1	REAL250004694602	1	30	-1.0	-43.54	287.67	1.80	-41.74
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1F	REAL250004694603	0	29	-1.0	-42.49	277.30	1.22	-41.27
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1F	REAL250004694603	1	29	-1.0	-42.44	277.35	1.19	-41.25
C=C(C)C(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694604	0	35	-1.0	-43.30	306.09	1.93	-41.37
C=C(C)C(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694604	1	35	-1.0	-43.30	306.15	1.90	-41.40
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(F)CC1	REAL250004694605	0	26	-1.0	-42.57	259.54	0.58	-41.99
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(F)CC1	REAL250004694605	1	26	-1.0	-42.52	259.59	0.55	-41.97
COC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694606	0	30	-1.0	-43.71	286.14	-0.70	-44.41
COC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694606	1	30	-1.0	-43.66	286.19	-0.73	-44.39
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCC(=O)C1	REAL250004694607	0	31	-1.0	-45.66	289.84	0.74	-44.92
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCC(=O)C1	REAL250004694607	1	31	-1.0	-45.58	289.89	0.71	-44.87
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(CF)CCC1	REAL250004694608	0	32	-1.0	-45.22	290.22	1.83	-43.39
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(CF)CCC1	REAL250004694608	1	32	-1.0	-45.17	290.27	1.81	-43.36
CC1=NOC=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694609	0	28	-1.0	-45.51	275.65	0.10	-45.41
CC1=NOC=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694609	1	28	-1.0	-45.46	275.70	0.07	-45.39
CC=C(F)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694610	0	26	-1.0	-43.08	261.37	0.43	-42.65
CC=C(F)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694610	1	26	-1.0	-43.08	261.42	0.40	-42.68
CCC=C(F)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694611	0	29	-1.0	-42.75	281.67	1.17	-41.58
CCC=C(F)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694611	1	29	-1.0	-42.79	281.72	1.14	-41.65
O=C(CC1CSC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694612	0	30	-1.0	-46.44	290.51	1.45	-44.99
O=C(CC1CSC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694612	1	30	-1.0	-46.42	290.56	1.42	-45.00
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)NC=N1	REAL250004694613	0	29	-1.0	-46.52	278.14	0.22	-46.30
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)NC=N1	REAL250004694613	1	29	-1.0	-46.46	278.19	0.19	-46.27
COC(OC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694614	0	30	-1.0	-47.71	280.95	-1.20	-48.91
COC(OC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694614	1	30	-1.0	-47.67	281.00	-1.23	-48.90
N#CCCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694615	0	32	-1.0	-48.55	306.67	1.83	-46.72
N#CCCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694615	1	32	-1.0	-48.51	306.73	1.80	-46.71
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(CF)CC1	REAL250004694616	0	29	-1.0	-43.86	275.82	1.23	-42.63
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(CF)CC1	REAL250004694616	1	29	-1.0	-43.78	275.87	1.20	-42.58
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CSC1	REAL250004694617	0	27	-1.0	-47.62	268.77	0.59	-47.03
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CSC1	REAL250004694617	1	27	-1.0	-47.59	268.83	0.56	-47.03
CCC(CO)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694618	0	32	-1.0	-44.09	288.86	-1.83	-45.92
CCC(CO)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694618	1	32	-1.0	-44.07	288.91	-1.85	-45.92
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@]12C[C@H]1COC2	REAL250004694619	0	31	-1.0	-43.82	289.37	-0.22	-44.04
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@]12C[C@H]1COC2	REAL250004694619	1	31	-1.0	-43.77	289.42	-0.25	-44.02
CCC(C#N)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694620	0	29	-1.0	-43.74	282.43	0.70	-43.04
CCC(C#N)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694620	1	29	-1.0	-43.71	282.48	0.67	-43.04
CCCC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694621	0	37	-1.0	-43.67	316.98	2.25	-41.42
CCCC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694621	1	37	-1.0	-43.61	317.03	2.22	-41.39
CSC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694622	0	32	-1.0	-45.49	298.18	1.33	-44.16
CSC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694622	1	32	-1.0	-45.44	298.23	1.31	-44.13
CC(C)(O)C(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694623	0	33	-1.0	-44.44	294.70	-3.29	-47.73
CC(C)(O)C(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694623	1	33	-1.0	-44.41	294.76	-3.31	-47.72
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC(=O)C1	REAL250004694624	0	31	-1.0	-44.75	289.99	0.68	-44.07
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC(=O)C1	REAL250004694624	1	31	-1.0	-44.69	290.05	0.65	-44.04
CCC(O)C(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694625	0	35	-1.0	-46.55	310.41	-0.35	-46.90
CCC(O)C(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694625	1	35	-1.0	-46.49	310.47	-0.38	-46.87
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC2CC2C1	REAL250004694626	0	33	-1.0	-43.78	295.78	2.38	-41.40
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC2CC2C1	REAL250004694626	1	33	-1.0	-43.75	295.83	2.36	-41.39
CC=CC(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694627	0	30	-1.0	-44.40	285.89	-0.79	-45.19
CC=CC(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694627	1	30	-1.0	-44.36	285.94	-0.82	-45.18
CC1(C)CCC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694628	0	35	-1.0	-43.55	305.27	2.11	-41.44
CC1(C)CCC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694628	1	35	-1.0	-43.46	305.32	2.08	-41.38
CCCC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694629	0	32	-1.0	-43.91	298.99	1.90	-42.01
CCCC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694629	1	32	-1.0	-43.88	299.04	1.87	-42.01
CC1=NC=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)O1	REAL250004694630	0	28	-1.0	-45.01	279.22	-2.50	-47.51
CC1=NC=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)O1	REAL250004694630	1	28	-1.0	-44.95	279.27	-2.51	-47.46
CC1=COC=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694631	0	29	-1.0	-46.30	280.46	0.73	-45.57
CC1=COC=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694631	1	29	-1.0	-46.27	280.52	0.70	-45.57
COCC(OC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694632	0	33	-1.0	-45.13	309.22	-0.87	-46.00
COCC(OC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694632	1	33	-1.0	-45.09	309.27	-0.90	-45.99
CN1CCC[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694633	0	34	-1.0	-44.91	303.49	-0.92	-45.83
CN1CCC[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694633	1	34	-1.0	-44.91	303.54	-0.95	-45.86
CN1CCC[C@@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694634	0	34	-1.0	-45.41	303.79	-0.72	-46.13
CN1CCC[C@@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694634	1	34	-1.0	-45.35	303.84	-0.74	-46.09
C[C@H](C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)N(C)C	REAL250004694635	1	33	-1.0	-44.14	288.04	-1.56	-45.70
C[C@H](C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)N(C)C	REAL250004694635	1	33	-1.0	-44.10	288.09	-1.59	-45.69
COC1CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694636	0	33	-1.0	-46.69	303.01	0.01	-46.68
COC1CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694636	1	33	-1.0	-46.72	303.06	-0.02	-46.74
CC(CF)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694637	0	28	-1.0	-42.84	268.17	0.55	-42.29
CC(CF)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694637	1	28	-1.0	-42.80	268.22	0.52	-42.28
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1COC(=O)N1	REAL250004694638	0	28	-1.0	-51.66	275.24	-3.66	-55.32
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1COC(=O)N1	REAL250004694638	1	28	-1.0	-51.62	275.29	-3.69	-55.31
CCC(F)(F)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694639	0	28	-1.0	-41.70	274.58	0.66	-41.04
CCC(F)(F)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694639	1	28	-1.0	-41.65	274.63	0.63	-41.02
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004694640	0	31	-1.0	-44.50	288.97	-0.10	-44.60
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004694640	1	31	-1.0	-44.44	289.02	-0.13	-44.57
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004694641	0	33	-1.0	-43.73	297.11	2.38	-41.35
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004694641	1	33	-1.0	-43.71	297.16	2.35	-41.36
C=C1CC(C)(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694642	0	33	-1.0	-43.33	300.81	2.08	-41.25
C=C1CC(C)(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694642	1	33	-1.0	-43.30	300.86	2.05	-41.25
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC2(CC2)C1	REAL250004694643	0	33	-1.0	-43.66	301.91	2.42	-41.24
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC2(CC2)C1	REAL250004694643	1	33	-1.0	-43.61	301.97	2.39	-41.22
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1COC(=O)N1	REAL250004694644	0	28	-1.0	-51.70	275.26	-3.66	-55.36
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1COC(=O)N1	REAL250004694644	1	28	-1.0	-51.66	275.31	-3.70	-55.36
C[C@@H](C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)N(C)C	REAL250004694645	1	33	-1.0	-43.83	290.49	-1.53	-45.36
C[C@@H](C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)N(C)C	REAL250004694645	1	33	-1.0	-43.84	290.54	-1.56	-45.40
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1C[C@@H](O)C1	REAL250004694646	0	30	-1.0	-47.45	280.96	-2.37	-49.82
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1C[C@@H](O)C1	REAL250004694646	1	30	-1.0	-47.41	281.01	-2.40	-49.81
CC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694647	0	26	-1.0	-44.36	256.40	0.36	-44.00
CC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694647	1	26	-1.0	-44.32	256.45	0.33	-43.99
CCC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694648	0	29	-1.0	-44.00	277.49	1.12	-42.88
CCC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694648	1	29	-1.0	-44.00	277.54	1.09	-42.91
NC(=O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694649	0	23	-1.0	-44.84	238.17	-4.91	-49.75
NC(=O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694649	1	23	-1.0	-44.79	238.22	-4.94	-49.73
CC(Cl)=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694650	0	26	-1.0	-45.21	268.71	0.89	-44.32
CC(Cl)=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694650	1	26	-1.0	-45.19	268.77	0.86	-44.33
C=C1CC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694651	0	27	-1.0	-44.16	266.90	1.11	-43.05
C=C1CC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694651	1	27	-1.0	-44.10	266.95	1.08	-43.02
NC(=O)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694652	0	29	-1.0	-47.37	280.50	-3.41	-50.78
NC(=O)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694652	1	29	-1.0	-47.36	280.56	-3.43	-50.79
O=C(CC1=CON=C1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694653	0	28	-1.0	-48.74	277.87	0.11	-48.63
O=C(CC1=CON=C1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694653	1	28	-1.0	-48.77	277.82	0.14	-48.63
NC(=O)[C@@H]1C[C@@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694654	0	30	-1.0	-55.69	288.71	-2.88	-58.57
NC(=O)[C@@H]1C[C@@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694654	1	30	-1.0	-55.66	288.76	-2.91	-58.57
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1CCC(=O)O1	REAL250004694657	0	29	-1.0	-53.21	281.32	1.09	-52.12
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1CCC(=O)O1	REAL250004694657	1	29	-1.0	-53.16	281.37	1.06	-52.10
CCOC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694658	0	35	-1.0	-46.30	309.13	1.23	-45.07
CCOC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694658	1	35	-1.0	-46.28	309.18	1.21	-45.07
O=C(CC1=CNC=N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694659	0	29	-1.0	-50.74	281.35	0.42	-50.32
O=C(CC1=CNC=N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694659	1	29	-1.0	-50.69	281.41	0.39	-50.30
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1CCC(=O)N1	REAL250004694660	0	30	-1.0	-49.71	285.16	-2.35	-52.06
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1CCC(=O)N1	REAL250004694660	1	30	-1.0	-49.70	285.21	-2.38	-52.08
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=CN=N1	REAL250004694661	0	27	-1.0	-48.48	270.54	-0.83	-49.31
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=CN=N1	REAL250004694661	1	27	-1.0	-48.49	270.48	-0.80	-49.29
COCC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694662	0	30	-1.0	-45.52	289.75	-0.60	-46.12
COCC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694662	1	30	-1.0	-45.51	289.80	-0.63	-46.14
CC1=CON=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694663	0	28	-1.0	-46.88	275.80	-0.04	-46.92
CC1=CON=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694663	1	28	-1.0	-46.91	275.75	-0.01	-46.92
CC1(C#CC(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694664	0	31	-1.0	-45.12	302.83	2.45	-42.67
CC1(C#CC(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694664	1	31	-1.0	-45.15	302.89	2.43	-42.72
C=CC=CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694665	0	30	-1.0	-44.58	290.98	1.73	-42.85
C=CC=CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694665	1	30	-1.0	-44.56	291.04	1.70	-42.86
CCCC(CC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694666	0	37	-1.0	-43.26	318.58	2.30	-40.96
CCCC(CC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694666	1	37	-1.0	-43.20	318.63	2.27	-40.93
CC1=COC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=C1	REAL250004694667	0	29	-1.0	-45.09	284.34	0.76	-44.33
CC1=COC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=C1	REAL250004694667	1	29	-1.0	-45.03	284.39	0.73	-44.30
C=CC(C)(C)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694668	0	35	-1.0	-42.67	304.68	2.04	-40.63
C=CC(C)(C)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694668	1	35	-1.0	-42.62	304.73	2.01	-40.61
O=C(COC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694669	0	30	-1.0	-47.35	287.76	0.87	-46.48
O=C(COC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694669	1	30	-1.0	-47.32	287.82	0.84	-46.48
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CSN=C1	REAL250004694670	0	25	-1.0	-43.98	264.17	-0.32	-44.30
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CSN=C1	REAL250004694670	1	25	-1.0	-44.00	264.12	-0.29	-44.29
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=C(F)O1	REAL250004694671	0	26	-1.0	-43.49	268.86	0.19	-43.30
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=C(F)O1	REAL250004694671	1	26	-1.0	-43.44	268.92	0.16	-43.28
CC1COC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694672	0	33	-1.0	-46.85	299.76	0.98	-45.87
CC1COC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694672	1	33	-1.0	-46.77	299.81	0.96	-45.81
CCN1CCC1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694673	0	34	-1.0	-45.70	306.26	-1.56	-47.26
CCN1CCC1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694673	1	34	-1.0	-45.66	306.32	-1.59	-47.25
O=C(CCCCCO)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694674	0	35	-1.0	-46.80	318.74	-1.25	-48.05
O=C(CCCCCO)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694674	1	35	-1.0	-46.74	318.79	-1.28	-48.02
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CC=NS1	REAL250004694675	0	25	-1.0	-44.11	265.48	-0.34	-44.45
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CC=NS1	REAL250004694675	1	25	-1.0	-44.10	265.43	-0.30	-44.40
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(C2CC2)CC1	REAL250004694676	0	33	-1.0	-43.67	295.02	2.72	-40.95
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(C2CC2)CC1	REAL250004694676	1	33	-1.0	-43.65	295.07	2.70	-40.95
C#CCSCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694677	0	28	-1.0	-47.69	293.13	1.61	-46.08
C#CCSCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694677	1	28	-1.0	-47.61	293.18	1.58	-46.03
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=NC=CC=N1	REAL250004694678	0	27	-1.0	-49.77	271.09	-0.50	-50.27
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=NC=CC=N1	REAL250004694678	1	27	-1.0	-49.79	271.04	-0.47	-50.26
C=C(CC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694679	0	29	-1.0	-44.20	274.41	1.01	-43.19
C=C(CC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694679	1	29	-1.0	-44.18	274.46	0.98	-43.20
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@]12C[C@H]1CCC2	REAL250004694680	0	33	-1.0	-43.98	298.02	2.34	-41.64
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@]12C[C@H]1CCC2	REAL250004694680	1	33	-1.0	-43.97	298.07	2.31	-41.66
C=C(CC(C)C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694681	0	35	-1.0	-44.21	306.54	2.90	-41.31
C=C(CC(C)C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694681	1	35	-1.0	-44.19	306.58	2.87	-41.32
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C=CCC1	REAL250004694682	0	33	-1.0	-43.54	297.27	2.06	-41.48
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C=CCC1	REAL250004694682	1	33	-1.0	-43.47	297.32	2.03	-41.44
CCC[C@H](O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694683	0	32	-1.0	-43.42	295.61	-0.76	-44.18
CCC[C@H](O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694683	1	32	-1.0	-43.43	295.66	-0.79	-44.22
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(F)(F)CO	REAL250004694684	0	26	-1.0	-45.28	265.38	-3.30	-48.58
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(F)(F)CO	REAL250004694684	1	26	-1.0	-45.28	265.44	-3.33	-48.61
CCOC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694685	0	30	-1.0	-44.82	289.46	0.00	-44.82
CCOC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694685	1	30	-1.0	-44.79	289.52	-0.03	-44.82
CC1=COC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=N1	REAL250004694686	0	28	-1.0	-48.00	279.37	-2.69	-50.69
CC1=COC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=N1	REAL250004694686	1	28	-1.0	-47.94	279.42	-2.72	-50.66
CCC(C)(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694687	0	32	-1.0	-42.75	289.92	-2.15	-44.90
CCC(C)(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694687	1	32	-1.0	-42.71	289.98	-2.18	-44.89
C=CC(CC)CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694688	0	35	-1.0	-43.78	314.37	2.34	-41.44
C=CC(CC)CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694688	1	35	-1.0	-43.76	314.42	2.31	-41.45
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC=CC1	REAL250004694689	0	33	-1.0	-44.06	296.61	2.09	-41.97
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC=CC1	REAL250004694689	1	33	-1.0	-43.98	296.67	2.06	-41.92
CC[C@H](C)[C@H](O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694690	0	35	-1.0	-42.74	306.21	0.28	-42.46
CC[C@H](C)[C@H](O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694690	1	35	-1.0	-42.75	306.26	0.25	-42.50
O=C(C=CCO)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694693	0	27	-1.0	-46.74	267.50	-3.00	-49.74
O=C(C=CCO)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694693	1	27	-1.0	-46.75	267.55	-3.03	-49.78
CNC(=O)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694694	0	32	-1.0	-47.58	302.44	-1.92	-49.50
CNC(=O)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694694	1	32	-1.0	-47.52	302.49	-1.95	-49.47
CC1(CCC(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694695	0	35	-1.0	-43.91	312.28	2.46	-41.45
CC1(CCC(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694695	1	35	-1.0	-43.88	312.34	2.43	-41.45
NC1=NC=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)O1	REAL250004694696	0	27	-1.0	-45.68	272.43	-5.17	-50.85
NC1=NC=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)O1	REAL250004694696	1	27	-1.0	-45.67	272.38	-5.14	-50.81
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CCC1F	REAL250004694697	0	29	-1.0	-43.53	276.18	1.14	-42.39
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CCC1F	REAL250004694697	1	29	-1.0	-43.49	276.23	1.11	-42.38
COC1(CC(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694698	0	33	-1.0	-46.09	305.02	0.71	-45.38
COC1(CC(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694698	1	33	-1.0	-46.11	305.07	0.68	-45.43
C#CC(C)(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694699	0	30	-1.0	-45.42	287.08	1.43	-43.99
C#CC(C)(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694699	1	30	-1.0	-45.36	287.13	1.40	-43.96
C=C(CCC)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694700	0	32	-1.0	-44.21	295.90	1.78	-42.43
C=C(CCC)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694700	1	32	-1.0	-44.18	295.96	1.75	-42.43
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1C[C@H]1CF	REAL250004694701	0	29	-1.0	-45.89	281.31	1.34	-44.55
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1C[C@H]1CF	REAL250004694701	1	29	-1.0	-45.83	281.37	1.31	-44.52
CC(C)(CF)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694702	0	31	-1.0	-42.37	286.26	1.07	-41.30
CC(C)(CF)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694702	1	31	-1.0	-42.32	286.31	1.04	-41.28
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC=CCO1	REAL250004694703	0	31	-1.0	-46.26	288.89	1.01	-45.25
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC=CCO1	REAL250004694703	1	31	-1.0	-46.22	288.94	0.98	-45.24
O=C(CC1CC(F)C1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694704	0	32	-1.0	-47.21	297.34	1.91	-45.30
O=C(CC1CC(F)C1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694704	1	32	-1.0	-47.17	297.39	1.88	-45.29
O=C(CC(O)C1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694705	0	33	-1.0	-46.79	305.78	-0.36	-47.15
O=C(CC(O)C1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694705	1	33	-1.0	-46.79	305.83	-0.38	-47.17
C=C(C)CCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694706	0	35	-1.0	-44.50	320.24	2.54	-41.96
C=C(C)CCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694706	1	35	-1.0	-44.49	320.30	2.51	-41.98
N#C[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694707	0	27	-1.0	-45.00	274.34	0.95	-44.05
N#C[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694707	1	27	-1.0	-44.97	274.39	0.93	-44.04
O=C(CCC[N+](=O)[O-])NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694708	0	30	-1.0	-49.73	293.42	0.94	-48.79
O=C(CCC[N+](=O)[O-])NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694708	1	30	-1.0	-49.69	293.47	0.91	-48.78
CC1(C)C=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694709	0	33	-1.0	-44.16	305.63	2.25	-41.91
CC1(C)C=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694709	1	33	-1.0	-44.07	305.68	2.22	-41.85
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(CO)CCC1	REAL250004694710	0	33	-1.0	-46.56	294.57	-1.13	-47.69
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(CO)CCC1	REAL250004694710	1	33	-1.0	-46.53	294.62	-1.16	-47.69
N#C[C@H]1C[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694711	0	27	-1.0	-53.01	270.31	0.83	-52.18
N#C[C@H]1C[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694711	1	27	-1.0	-52.99	270.36	0.80	-52.19
C=C(C)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694712	0	32	-1.0	-43.48	298.78	1.76	-41.72
C=C(C)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694712	1	32	-1.0	-43.47	298.83	1.73	-41.74
CCC(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C(C)C	REAL250004694713	0	37	-1.0	-43.26	312.84	2.10	-41.16
CCC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C(C)C	REAL250004694713	1	37	-1.0	-43.24	312.89	2.07	-41.17
CC(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)=C1CC1	REAL250004694714	0	30	-1.0	-44.82	285.60	2.00	-42.82
CC(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)=C1CC1	REAL250004694714	1	30	-1.0	-44.80	285.65	1.97	-42.83
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(O)COC1	REAL250004694715	0	28	-1.0	-45.95	268.60	-4.77	-50.72
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(O)COC1	REAL250004694715	1	28	-1.0	-45.93	268.65	-4.80	-50.73
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CCCS1	REAL250004694716	0	28	-1.0	-46.11	279.92	1.29	-44.82
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CCCS1	REAL250004694716	1	28	-1.0	-46.07	279.98	1.26	-44.81
CC(=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C(C)C	REAL250004694717	0	35	-1.0	-43.38	310.80	2.32	-41.06
CC(=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C(C)C	REAL250004694717	1	35	-1.0	-43.33	310.85	2.29	-41.04
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC(F)C1	REAL250004694718	0	29	-1.0	-46.46	276.20	1.14	-45.32
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC(F)C1	REAL250004694718	1	29	-1.0	-46.43	276.25	1.11	-45.32
CCC(F)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694719	0	28	-1.0	-45.27	270.60	0.56	-44.71
CCC(F)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694719	1	28	-1.0	-45.25	270.65	0.54	-44.71
CC1CC(C)(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694720	0	35	-1.0	-43.76	302.79	2.02	-41.74
CC1CC(C)(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694720	1	35	-1.0	-43.71	302.84	1.99	-41.72
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(CO)CC1	REAL250004694721	0	30	-1.0	-47.37	287.02	-2.33	-49.70
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(CO)CC1	REAL250004694721	1	30	-1.0	-47.34	287.07	-2.36	-49.70
O=C(CC1=CNN=C1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694722	0	29	-1.0	-47.77	282.69	-0.77	-48.54
O=C(CC1=CNN=C1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694722	1	29	-1.0	-47.73	282.74	-0.80	-48.53
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=NC=CN1	REAL250004694723	0	26	-1.0	-47.30	261.27	-1.21	-48.51
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=NC=CN1	REAL250004694723	1	26	-1.0	-47.28	261.32	-1.24	-48.52
C=C(C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)C(C)C	REAL250004694724	0	32	-1.0	-43.72	285.81	2.26	-41.46
C=C(C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)C(C)C	REAL250004694724	1	32	-1.0	-43.71	285.87	2.23	-41.48
CC1=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCO1	REAL250004694725	0	31	-1.0	-44.02	286.42	0.42	-43.60
CC1=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCO1	REAL250004694725	1	31	-1.0	-43.95	286.47	0.39	-43.56
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(F)=CC1CC1	REAL250004694726	0	30	-1.0	-43.00	292.91	1.98	-41.02
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(F)=CC1CC1	REAL250004694726	1	30	-1.0	-42.97	292.97	1.95	-41.02
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC1F	REAL250004694727	0	26	-1.0	-48.40	259.55	0.60	-47.80
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1CC1F	REAL250004694727	1	26	-1.0	-48.40	259.60	0.57	-47.83
O=C(CN1N=CN=N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694728	0	27	-1.0	-50.30	273.20	-1.11	-51.41
O=C(CN1N=CN=N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694728	1	27	-1.0	-50.38	273.15	-1.08	-51.46
CC(C)=CCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694729	0	35	-1.0	-43.77	316.36	2.53	-41.24
CC(C)=CCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694729	1	35	-1.0	-43.80	316.41	2.50	-41.30
O=C(C=CC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694730	0	30	-1.0	-44.05	288.37	1.94	-42.11
O=C(C=CC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694730	1	30	-1.0	-44.00	288.42	1.91	-42.09
CN1C=CN=C1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694731	0	29	-1.0	-47.59	279.59	0.50	-47.09
CN1C=CN=C1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694731	1	29	-1.0	-47.58	279.54	0.52	-47.06
CC(C)NC(=O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694732	0	32	-1.0	-44.70	302.21	-1.75	-46.45
CC(C)NC(=O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694732	1	32	-1.0	-44.67	302.27	-1.78	-46.45
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(F)CC1CC1	REAL250004694733	0	32	-1.0	-45.23	302.51	2.12	-43.11
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(F)CC1CC1	REAL250004694733	1	32	-1.0	-45.18	302.56	2.09	-43.09
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1C=CCC1	REAL250004694734	0	30	-1.0	-43.58	278.47	1.56	-42.02
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1C=CCC1	REAL250004694734	1	30	-1.0	-43.53	278.52	1.53	-42.00
CC(=CC1CC1)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694735	0	33	-1.0	-44.06	302.06	2.57	-41.49
CC(=CC1CC1)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694735	1	33	-1.0	-44.03	302.11	2.55	-41.48
O=C(CCOC1CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694736	0	33	-1.0	-44.12	308.72	0.58	-43.54
O=C(CCOC1CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694736	1	33	-1.0	-44.10	308.77	0.55	-43.55
C=CCC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC1	REAL250004694737	0	33	-1.0	-44.23	308.38	2.32	-41.91
C=CCC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC1	REAL250004694737	1	33	-1.0	-44.18	308.43	2.30	-41.88
CCCC(O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694738	0	32	-1.0	-43.43	295.61	-0.76	-44.19
CCCC(O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694738	1	32	-1.0	-43.42	295.66	-0.79	-44.21
CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CC(F)C1	REAL250004694739	0	32	-1.0	-46.00	293.37	1.64	-44.36
CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CC(F)C1	REAL250004694739	1	32	-1.0	-45.96	293.43	1.62	-44.34
CCSC(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694740	0	32	-1.0	-45.95	305.90	1.63	-44.32
CCSC(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694740	1	32	-1.0	-45.87	305.96	1.60	-44.27
C[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694741	0	29	-1.0	-43.95	274.72	1.20	-42.75
C[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694741	1	29	-1.0	-43.93	274.77	1.18	-42.75
CC(C)CC(F)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694742	0	34	-1.0	-42.67	309.30	1.85	-40.82
CC(C)CC(F)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694742	1	34	-1.0	-42.64	309.35	1.82	-40.82
C=C(Cl)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694743	0	29	-1.0	-44.43	294.16	1.62	-42.81
C=C(Cl)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694743	1	29	-1.0	-44.43	294.21	1.59	-42.84
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1(O)CC1	REAL250004694744	0	27	-1.0	-42.99	261.66	-2.55	-45.54
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1(O)CC1	REAL250004694744	1	27	-1.0	-42.94	261.71	-2.58	-45.52
CCC(CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1)OC	REAL250004694745	0	35	-1.0	-44.18	311.41	1.02	-43.16
CCC(CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1)OC	REAL250004694745	1	35	-1.0	-44.11	311.47	0.99	-43.12
CC(C)[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694746	0	35	-1.0	-43.68	315.19	2.52	-41.16
CC(C)[C@@H]1C[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694746	1	35	-1.0	-43.69	315.24	2.49	-41.20
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C12CC(C1)CO2	REAL250004694747	0	31	-1.0	-45.82	286.42	-0.25	-46.07
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C12CC(C1)CO2	REAL250004694747	1	31	-1.0	-45.80	286.47	-0.28	-46.08
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1CC=CCC1	REAL250004694748	0	33	-1.0	-43.39	296.38	2.20	-41.19
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1CC=CCC1	REAL250004694748	1	33	-1.0	-43.35	296.43	2.18	-41.17
O=C(CC1CC(=O)C1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694749	0	31	-1.0	-48.39	293.47	0.91	-47.48
O=C(CC1CC(=O)C1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694749	1	31	-1.0	-48.37	293.52	0.88	-47.49
CN(C)C(=O)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694750	0	29	-1.0	-45.09	274.95	-1.40	-46.49
CN(C)C(=O)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694750	1	29	-1.0	-44.99	275.00	-1.43	-46.42
COC(=O)C(C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694751	0	31	-1.0	-49.42	294.17	1.40	-48.02
COC(=O)C(C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694751	1	31	-1.0	-49.39	294.23	1.37	-48.02
CC(C)(CC#N)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694752	0	32	-1.0	-44.54	298.29	1.17	-43.37
CC(C)(CC#N)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694752	1	32	-1.0	-44.49	298.34	1.14	-43.35
CC1(CCC(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)N=N1	REAL250004694753	0	31	-1.0	-43.69	296.49	-3.60	-47.29
CC1(CCC(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)N=N1	REAL250004694753	1	31	-1.0	-43.67	296.54	-3.63	-47.30
CC1(F)CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)C1	REAL250004694754	0	32	-1.0	-46.31	295.82	1.68	-44.63
CC1(F)CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)C1	REAL250004694754	1	32	-1.0	-46.24	295.87	1.65	-44.59
CCSCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694755	0	29	-1.0	-45.65	287.35	1.08	-44.57
CCSCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694755	1	29	-1.0	-45.60	287.40	1.05	-44.55
CC1CCC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)O1	REAL250004694756	0	33	-1.0	-46.16	300.16	1.14	-45.02
CC1CCC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)O1	REAL250004694756	1	33	-1.0	-46.11	300.22	1.11	-45.00
O=C(CC12CC(C1)C2)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694757	0	33	-1.0	-44.53	297.06	2.47	-42.06
O=C(CC12CC(C1)C2)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694757	1	33	-1.0	-44.52	297.12	2.44	-42.08
CCC=CC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694758	0	33	-1.0	-44.20	312.66	2.57	-41.63
CCC=CC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694758	1	33	-1.0	-44.13	312.71	2.54	-41.59
O=C(CC1CC=CC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694759	0	33	-1.0	-44.16	298.86	2.27	-41.89
O=C(CC1CC=CC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694759	1	33	-1.0	-44.14	298.92	2.25	-41.89
CC1=CC(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)=CN1	REAL250004694760	0	30	-1.0	-48.21	287.37	0.50	-47.71
CC1=CC(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)=CN1	REAL250004694760	1	30	-1.0	-48.20	287.42	0.47	-47.73
O=C(CCCCCF)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694761	0	34	-1.0	-45.73	313.91	2.23	-43.50
O=C(CCCCCF)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694761	1	34	-1.0	-45.73	313.96	2.20	-43.53
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1CC(=O)CO1	REAL250004694762	0	29	-1.0	-47.53	281.92	-0.62	-48.15
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O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1=CCCOC1	REAL250004694764	0	31	-1.0	-44.56	285.54	-0.10	-44.66
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1=CCCOC1	REAL250004694764	1	31	-1.0	-44.53	285.60	-0.13	-44.66
C=CC1(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)CCC1	REAL250004694765	0	33	-1.0	-43.63	296.79	2.57	-41.06
C=CC1(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)CCC1	REAL250004694765	1	33	-1.0	-43.57	296.85	2.54	-41.03
C[C@@H]1C[C@]2(C(=O)NCC3=NC(C4=N[N-]N=N4)=CS3)C[C@H]12	REAL250004694766	0	33	-1.0	-44.04	301.46	2.33	-41.71
C[C@@H]1C[C@]2(C(=O)NCC3=NC(C4=NN=N[N-]4)=CS3)C[C@H]12	REAL250004694766	1	33	-1.0	-43.98	301.52	2.31	-41.67
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C1COC(=O)O1	REAL250004694767	0	27	-1.0	-52.30	271.43	0.17	-52.13
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C1COC(=O)O1	REAL250004694767	1	27	-1.0	-52.25	271.48	0.14	-52.11
CO[C@H](C)C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694768	0	29	-1.0	-46.11	275.33	-0.17	-46.28
CO[C@H](C)C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694768	1	29	-1.0	-46.06	275.39	-0.20	-46.26
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004694769	0	33	-1.0	-43.95	295.91	2.28	-41.67
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004694769	1	33	-1.0	-43.92	295.97	2.25	-41.67
CC1=CC=C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)N1	REAL250004694770	0	30	-1.0	-45.20	287.24	0.42	-44.78
CC1=CC=C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)N1	REAL250004694770	1	30	-1.0	-45.14	287.29	0.39	-44.75
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1CC1(F)F	REAL250004694771	0	26	-1.0	-47.00	264.83	0.73	-46.27
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1CC1(F)F	REAL250004694771	1	26	-1.0	-46.96	264.88	0.70	-46.26
C[C@@H]1C[C@@]2(C(=O)NCC3=NC(C4=N[N-]N=N4)=CS3)C[C@@H]12	REAL250004694772	0	33	-1.0	-44.17	302.75	2.38	-41.79
C[C@@H]1C[C@@]2(C(=O)NCC3=NC(C4=NN=N[N-]4)=CS3)C[C@@H]12	REAL250004694772	1	33	-1.0	-44.11	302.80	2.35	-41.76
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1CCC(=O)O1	REAL250004694773	0	29	-1.0	-52.48	281.14	1.02	-51.46
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1CCC(=O)O1	REAL250004694773	1	29	-1.0	-52.49	281.19	0.99	-51.50
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C(F)C1CCC1	REAL250004694774	0	32	-1.0	-42.86	292.71	1.80	-41.06
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C(F)C1CCC1	REAL250004694774	1	32	-1.0	-42.79	292.77	1.77	-41.02
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)C12CC(C1)OC2	REAL250004694775	0	31	-1.0	-44.77	287.05	-0.46	-45.23
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)C12CC(C1)OC2	REAL250004694775	1	31	-1.0	-44.72	287.10	-0.49	-45.21
C[C@H]1C(C(=O)NCC2=NC(C3=N[N-]N=N3)=CS2)[C@H]1C	REAL250004694776	0	32	-1.0	-43.98	291.21	1.75	-42.23
C[C@H]1C(C(=O)NCC2=NC(C3=NN=N[N-]3)=CS2)[C@H]1C	REAL250004694776	1	32	-1.0	-43.91	291.26	1.73	-42.18
C[C@@H]1OCC[C@@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694777	0	33	-1.0	-45.60	293.49	-0.20	-45.80
C[C@@H]1OCC[C@@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694777	1	33	-1.0	-45.55	293.54	-0.23	-45.78
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@@H]1CC1(F)F	REAL250004694778	0	26	-1.0	-45.52	264.83	0.73	-44.79
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@@H]1CC1(F)F	REAL250004694778	1	26	-1.0	-45.53	264.89	0.70	-44.83
[N-]=[N+]=NCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694779	0	24	-1.0	-45.90	251.93	-4.29	-50.19
[N-]=[N+]=NCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694779	1	24	-1.0	-45.88	251.99	-4.32	-50.20
[N-]=[N+]=NCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694780	0	27	-1.0	-43.13	272.96	-3.62	-46.75
[N-]=[N+]=NCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694780	1	27	-1.0	-43.07	273.01	-3.65	-46.72
[N-]=[N+]=NCCCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694781	0	30	-1.0	-46.42	294.46	-2.82	-49.24
[N-]=[N+]=NCCCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694781	1	30	-1.0	-46.35	294.51	-2.85	-49.20
CC(C)(F)CCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694782	0	34	-1.0	-45.10	308.36	1.85	-43.25
CC(C)(F)CCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694782	1	34	-1.0	-45.07	308.41	1.82	-43.25
O=C(CN1C=NC=N1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694783	0	28	-1.0	-51.61	277.89	1.58	-50.03
O=C(CN1C=NC=N1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694783	1	28	-1.0	-51.64	277.84	1.61	-50.03
C#CCOCC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694784	0	28	-1.0	-49.19	283.18	0.62	-48.57
C#CCOCC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694784	1	28	-1.0	-49.16	283.24	0.59	-48.57
C#C[C@H]1C[C@H]1C(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694785	0	28	-1.0	-46.55	276.21	1.69	-44.86
C#C[C@H]1C[C@H]1C(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694785	1	28	-1.0	-46.48	276.26	1.67	-44.81
O=C(NCC1=NC(C2=N[N-]N=N2)=CS1)[C@H]1CC(=O)N1	REAL250004694786	0	27	-1.0	-49.53	267.77	-3.55	-53.08
O=C(NCC1=NC(C2=NN=N[N-]2)=CS1)[C@H]1CC(=O)N1	REAL250004694786	1	27	-1.0	-49.47	267.81	-3.58	-53.05
O=C(C=CC1CCC1)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004694787	0	33	-1.0	-43.90	304.81	2.47	-41.43
O=C(C=CC1CCC1)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004694787	1	33	-1.0	-43.88	304.86	2.44	-41.44
O=C(CCC1=N[N-]N=N1)NCC1=CC(C2CC2)=NN1	REAL250004694788	0	33	-1.0	-40.02	289.18	1.13	-38.89
O=C(CCC1=NN=N[N-]1)NCC1=CC(C2CC2)=NN1	REAL250004694788	1	33	-1.0	-39.97	289.24	1.15	-38.82
CC#CCC(NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004694789	0	33	-1.0	-44.07	300.93	3.03	-41.04
CC#CCC(NC(=O)CCC1=NN=N[N-]1)C(=O)OC	REAL250004694789	1	33	-1.0	-44.09	300.99	3.05	-41.04
O=C(CCC1=N[N-]N=N1)NC1(C2=CC=CC=C2)CCCC1	REAL250004694790	0	39	-1.0	-40.72	309.04	5.18	-35.54
O=C(CCC1=NN=N[N-]1)NC1(C2=CC=CC=C2)CCCC1	REAL250004694790	1	39	-1.0	-40.71	309.10	5.19	-35.52
O=C(CCC1=N[N-]N=N1)N1CCOC(=O)C12CCOCC2	REAL250004694791	0	37	-1.0	-41.26	286.07	1.71	-39.55
O=C(CCC1=NN=N[N-]1)N1CCOC(=O)C12CCOCC2	REAL250004694791	1	37	-1.0	-41.25	286.13	1.73	-39.52
O=C(CCC1=N[N-]N=N1)N1CC(C2CCCCCC2)C1	REAL250004694792	0	42	-1.0	-39.74	320.10	5.47	-34.27
O=C(CCC1=NN=N[N-]1)N1CC(C2CCCCCC2)C1	REAL250004694792	1	42	-1.0	-39.76	320.16	5.49	-34.27
CC1=CC=C(Cl)C=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004694793	0	32	-1.0	-38.61	291.45	4.00	-34.61
CC1=CC=C(Cl)C=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004694793	1	32	-1.0	-38.64	291.51	4.01	-34.63
COCC1=NC(CNC(=O)CCC2=N[N-]N=N2)=NO1	REAL250004694794	0	31	-1.0	-42.30	282.82	-2.77	-45.07
COCC1=NC(CNC(=O)CCC2=NN=N[N-]2)=NO1	REAL250004694794	1	31	-1.0	-42.31	282.88	-2.76	-45.07
O=C(CCC1=N[N-]N=N1)NCC1=CC2=NNC=C2C=C1	REAL250004694795	0	32	-1.0	-46.02	283.84	1.40	-44.62
O=C(CCC1=NN=N[N-]1)NCC1=CC2=NNC=C2C=C1	REAL250004694795	1	32	-1.0	-46.04	283.89	1.42	-44.62
CC(C)(CNC(N)=O)NC(=O)CCC1=N[N-]N=N1	REAL250004694796	0	34	-1.0	-42.69	281.95	-3.10	-45.79
CC(C)(CNC(N)=O)NC(=O)CCC1=NN=N[N-]1	REAL250004694796	1	34	-1.0	-42.66	282.01	-3.08	-45.74
C[C@]12CN(C(=O)CCC3=N[N-]N=N3)C[C@H]1CS(=O)(=O)C2	REAL250004694797	0	36	-1.0	-47.24	301.50	0.21	-47.03
C[C@]12CN(C(=O)CCC3=NN=N[N-]3)C[C@H]1CS(=O)(=O)C2	REAL250004694797	1	36	-1.0	-47.23	301.56	0.22	-47.01
CC(C)(C)C(CO)CNC(=O)CCC1=N[N-]N=N1	REAL250004694798	0	38	-1.0	-39.08	294.53	-0.28	-39.36
CC(C)(C)C(CO)CNC(=O)CCC1=NN=N[N-]1	REAL250004694798	1	38	-1.0	-39.09	294.59	-0.26	-39.35
O=C(CCC1=N[N-]N=N1)NCC[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004694799	0	42	-1.0	-39.94	353.46	6.47	-33.47
O=C(CCC1=NN=N[N-]1)NCC[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004694799	1	42	-1.0	-39.94	353.52	6.49	-33.45
O=C(CCC1=NN=N[N-]1)N1CCCC(N2N=CC=N2)C1	REAL250004694800	0	35	-1.0	-42.78	291.05	2.16	-40.62
O=C(CCC1=N[N-]N=N1)N1CCCC(N2N=CC=N2)C1	REAL250004694800	1	35	-1.0	-42.77	290.99	2.14	-40.63
O=C(CCC1=N[N-]N=N1)N1CCC2(CCCO2)CC1	REAL250004694801	0	37	-1.0	-39.40	289.61	3.05	-36.35
O=C(CCC1=NN=N[N-]1)N1CCC2(CCCO2)CC1	REAL250004694801	1	37	-1.0	-39.40	289.67	3.06	-36.34
C#CCOC1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004694802	0	35	-1.0	-42.33	295.35	3.34	-38.99
C#CCOC1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004694802	1	35	-1.0	-42.32	295.41	3.35	-38.97
COC(=O)C1CN(C)C(=O)CN1C(=O)CCC1=N[N-]N=N1	REAL250004694803	0	36	-1.0	-44.78	300.34	2.54	-42.24
COC(=O)C1CN(C)C(=O)CN1C(=O)CCC1=NN=N[N-]1	REAL250004694803	1	36	-1.0	-44.83	300.40	2.56	-42.27
O=C(CCC1=N[N-]N=N1)N1CCCNC(=O)CC1	REAL250004694804	0	33	-1.0	-40.46	261.49	0.80	-39.66
O=C(CCC1=NN=N[N-]1)N1CCCNC(=O)CC1	REAL250004694804	1	33	-1.0	-40.43	261.54	0.81	-39.62
O=C(CCC1=N[N-]N=N1)NC1CCCC1C1=CC=CC=C1	REAL250004694805	0	39	-1.0	-40.40	318.90	5.27	-35.13
O=C(CCC1=NN=N[N-]1)NC1CCCC1C1=CC=CC=C1	REAL250004694805	1	39	-1.0	-40.36	318.95	5.29	-35.07
CC1=CC=C(C2CCCC2NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004694806	0	42	-1.0	-40.74	335.53	6.52	-34.22
CC1=CC=C(C2CCCC2NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004694806	1	42	-1.0	-40.77	335.59	6.54	-34.23
CCCOC(=O)[C@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004694808	0	34	-1.0	-38.96	295.07	2.35	-36.61
CCCOC(=O)[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004694808	1	34	-1.0	-38.97	295.13	2.36	-36.61
CC(C)(CNC(=O)CCC1=N[N-]N=N1)C1CCCO1	REAL250004694809	0	39	-1.0	-41.00	304.61	2.08	-38.92
CC(C)(CNC(=O)CCC1=NN=N[N-]1)C1CCCO1	REAL250004694809	1	39	-1.0	-41.00	304.66	2.10	-38.90
CC(C)(C)C1(O)CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004694810	0	42	-1.0	-38.52	307.16	1.96	-36.56
CC(C)(C)C1(O)CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004694810	1	42	-1.0	-38.50	307.22	1.98	-36.52
O=C(CCC1=N[N-]N=N1)NCC1OC(=O)CC12CCC2	REAL250004694811	0	36	-1.0	-44.26	299.72	2.58	-41.68
O=C(CCC1=NN=N[N-]1)NCC1OC(=O)CC12CCC2	REAL250004694811	1	36	-1.0	-44.24	299.78	2.60	-41.64
CS(=O)(=O)N1CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004694812	0	31	-1.0	-48.79	284.06	-2.86	-51.65
CS(=O)(=O)N1CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004694812	1	31	-1.0	-48.77	284.12	-2.85	-51.62
CC1=CNC(=O)C(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004694813	0	32	-1.0	-49.64	282.34	0.24	-49.40
CC1=CNC(=O)C(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004694813	1	32	-1.0	-49.65	282.39	0.26	-49.39
CC(=O)NC1=CC=C(N(C)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004694814	0	36	-1.0	-46.54	309.62	3.23	-43.31
CC(=O)NC1=CC=C(N(C)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004694814	1	36	-1.0	-46.55	309.68	3.24	-43.31
O=C(CCC1=N[N-]N=N1)N1CC2CSCC(C2)C1	REAL250004694815	0	34	-1.0	-43.77	269.75	4.73	-39.04
O=C(CCC1=NN=N[N-]1)N1CC2CSCC(C2)C1	REAL250004694815	1	34	-1.0	-43.82	269.81	4.75	-39.07
CO[C@@H]1CCN(C(=O)CCC2=N[N-]N=N2)C[C@@H]1F	REAL250004694816	0	33	-1.0	-43.80	273.15	1.90	-41.90
CO[C@@H]1CCN(C(=O)CCC2=NN=N[N-]2)C[C@@H]1F	REAL250004694816	1	33	-1.0	-43.81	273.21	1.91	-41.90
CC1=NC(C2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2)=NO1	REAL250004694817	0	34	-1.0	-44.54	304.07	1.92	-42.62
CC1=NC(C2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2)=NO1	REAL250004694817	1	34	-1.0	-44.52	304.01	1.91	-42.61
COC(=O)[C@@]1(C)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004694818	0	35	-1.0	-41.44	287.42	4.21	-37.23
COC(=O)[C@@]1(C)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004694818	1	35	-1.0	-41.45	287.48	4.22	-37.23
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COC1=C(NC(=O)CCC2=NN=N[N-]2)C=CN=C1F	REAL250004694866	0	29	-1.0	-37.97	265.59	0.26	-37.71
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CCOC(=O)CN(C(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004694978	0	41	-1.0	-42.67	328.93	5.70	-36.97
CCOC(=O)CN(C(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004694978	1	41	-1.0	-42.65	328.98	5.71	-36.94
CC1(C)CCCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004694979	0	41	-1.0	-39.23	301.15	3.54	-35.69
CC1(C)CCCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004694979	1	41	-1.0	-39.25	301.21	3.56	-35.69
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CC(C)CC1=COC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004694981	0	34	-1.0	-41.16	292.97	1.57	-39.59
CC(C)CC1=COC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004694981	1	34	-1.0	-41.13	293.02	1.58	-39.55
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COCC(NC(=O)CCC1=NN=N[N-]1)C1=CC=C(F)C=C1	REAL250004694983	1	36	-1.0	-39.04	312.62	2.84	-36.20
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CC(C)CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695060	0	41	-1.0	-47.71	303.65	5.53	-42.18
CC(C)CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695060	1	41	-1.0	-47.65	303.69	5.54	-42.11
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CSCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695062	0	33	-1.0	-49.04	271.02	3.57	-45.47
CSCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695062	1	33	-1.0	-49.03	271.08	3.59	-45.44
CSCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695063	0	36	-1.0	-45.43	287.82	4.70	-40.73
CSCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695063	1	36	-1.0	-45.44	287.87	4.70	-40.74
CC(C)(C)SCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695064	0	42	-1.0	-48.63	327.35	5.57	-43.06
CC(C)(C)SCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695064	1	42	-1.0	-48.63	327.41	5.59	-43.04
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CC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=C1	REAL250004695076	1	39	-1.0	-49.16	301.17	6.08	-43.08
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CC(=O)NCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695078	1	36	-1.0	-44.98	281.81	1.09	-43.89
CC1=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)SC=C1	REAL250004695079	0	36	-1.0	-49.07	288.28	5.03	-44.04
CC1=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)SC=C1	REAL250004695079	1	36	-1.0	-49.05	288.33	5.04	-44.01
CC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)S1	REAL250004695080	0	36	-1.0	-48.57	292.27	5.14	-43.43
CC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)S1	REAL250004695080	1	36	-1.0	-48.52	292.32	5.14	-43.38
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O=C(C1=CC=CC=C1F)N1CCCCC1CC1=NN=N[N-]1	REAL250004695082	1	36	-1.0	-52.86	283.38	5.42	-47.44
O=C(C1CCC(=O)N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695083	0	37	-1.0	-53.23	284.53	1.25	-51.98
O=C(C1CCC(=O)N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695083	1	37	-1.0	-53.24	284.58	1.25	-51.99
CCC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=C1	REAL250004695084	0	42	-1.0	-48.91	322.62	6.82	-42.09
CCC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=C1	REAL250004695084	1	42	-1.0	-48.94	322.65	6.84	-42.10
CC=CC=CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695085	0	37	-1.0	-48.55	290.87	5.47	-43.08
CC=CC=CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695085	1	37	-1.0	-48.58	290.92	5.47	-43.11
O=C(C1=CC=C[N+]([O-])=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695086	0	36	-1.0	-57.60	287.19	3.91	-53.69
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CC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C(C)=C1	REAL250004695087	0	42	-1.0	-41.73	322.06	7.14	-34.59
CC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C(C)=C1	REAL250004695087	1	42	-1.0	-41.75	322.11	7.15	-34.60
N#CC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=C1	REAL250004695088	0	37	-1.0	-47.11	299.00	5.66	-41.45
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CC1=CC=CC=C1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695090	0	39	-1.0	-41.05	301.53	6.54	-34.51
CC1=CC=CC=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695090	1	39	-1.0	-41.10	301.57	6.55	-34.55
CC1=CC=C(C)C(C(=O)N2CCCCC2CC2=N[N-]N=N2)=C1	REAL250004695091	0	42	-1.0	-41.67	322.91	7.21	-34.46
CC1=CC=C(C)C(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C1	REAL250004695091	1	42	-1.0	-41.65	322.96	7.21	-34.44
CC1=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=CC(C)=C1	REAL250004695092	0	42	-1.0	-49.63	322.79	6.70	-42.93
CC1=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=CC(C)=C1	REAL250004695092	1	42	-1.0	-49.62	322.82	6.69	-42.93
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CC1=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=CO1	REAL250004695100	0	36	-1.0	-49.12	278.28	4.11	-45.01
CC1=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=CO1	REAL250004695100	1	36	-1.0	-49.13	278.43	4.13	-45.00
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O=C(CN1CCCC1=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695102	1	40	-1.0	-49.61	307.90	4.07	-45.54
CC1=CC=C(CC(=O)N2CCCCC2CC2=N[N-]N=N2)C=C1	REAL250004695103	0	42	-1.0	-48.71	324.23	7.13	-41.58
CC1=CC=C(CC(=O)N2CCCCC2CC2=NN=N[N-]2)C=C1	REAL250004695103	1	42	-1.0	-48.73	324.29	7.13	-41.60
CC(=O)CCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695104	0	40	-1.0	-58.16	309.17	4.92	-53.24
CC(=O)CCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695104	1	40	-1.0	-58.22	309.22	4.93	-53.29
O=C(CN1C=NN=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695105	0	34	-1.0	-63.80	272.10	3.01	-60.79
O=C(CN1C=NN=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695105	1	34	-1.0	-63.81	272.05	3.00	-60.81
CC1=NOC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=C1	REAL250004695106	0	35	-1.0	-45.10	276.14	3.55	-41.55
CC1=NOC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C1	REAL250004695106	1	35	-1.0	-45.19	276.17	3.56	-41.63
CC1=NOC(C)=C1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695107	0	38	-1.0	-43.62	306.24	4.29	-39.33
CC1=NOC(C)=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695107	1	38	-1.0	-43.64	306.30	4.30	-39.34
CN1C=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=N1	REAL250004695108	0	36	-1.0	-49.47	280.28	3.14	-46.33
CN1C=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=N1	REAL250004695108	1	36	-1.0	-49.45	280.31	3.15	-46.30
NC(=O)NCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695109	0	38	-1.0	-58.71	296.81	-1.01	-59.72
NC(=O)NCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695109	1	38	-1.0	-58.67	296.86	-1.01	-59.68
CC1=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)SN=N1	REAL250004695110	0	34	-1.0	-44.93	278.20	2.66	-42.27
CC1=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)SN=N1	REAL250004695110	1	34	-1.0	-44.93	278.25	2.68	-42.25
CC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)N1C	REAL250004695111	0	40	-1.0	-49.38	299.82	5.28	-44.10
CC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)N1C	REAL250004695111	1	40	-1.0	-49.36	299.87	5.29	-44.07
CC1=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)OC=C1	REAL250004695112	0	36	-1.0	-48.91	278.14	4.41	-44.50
CC1=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)OC=C1	REAL250004695112	1	36	-1.0	-48.91	278.20	4.41	-44.50
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O=C(C1CC=CCC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695114	0	40	-1.0	-48.61	293.98	5.67	-42.94
O=C(C1CC=CCC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695114	1	40	-1.0	-48.60	294.03	5.69	-42.91
O=C(CCC1=CC=CO1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695115	0	39	-1.0	-46.77	310.08	4.99	-41.78
O=C(CCC1=CC=CO1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695115	1	39	-1.0	-46.72	310.14	5.02	-41.70
O=C(C1=CC=CN1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695116	0	34	-1.0	-51.17	261.97	3.79	-47.38
O=C(C1=CC=CN1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695116	1	34	-1.0	-51.17	262.02	3.80	-47.37
O=C(C1=CC(Cl)=CN1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695117	0	34	-1.0	-52.44	282.04	4.20	-48.24
O=C(C1=CC(Cl)=CN1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695117	1	34	-1.0	-52.50	282.12	4.21	-48.29
CC1=CC=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=C1C	REAL250004695118	0	42	-1.0	-49.77	314.72	6.61	-43.16
CC1=CC=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C1C	REAL250004695118	1	42	-1.0	-49.82	314.77	6.62	-43.20
O=C(C1=CN=CC=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695119	0	34	-1.0	-50.06	267.86	2.59	-47.47
O=C(C1=CN=CC=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695119	1	34	-1.0	-50.11	267.80	2.58	-47.53
CC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=C1C	REAL250004695120	0	42	-1.0	-49.79	318.27	6.59	-43.20
CC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=C1C	REAL250004695120	1	42	-1.0	-49.78	318.30	6.58	-43.20
O=C(CN1C=CC=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695121	0	36	-1.0	-55.52	287.15	3.57	-51.95
O=C(CN1C=CC=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695121	1	36	-1.0	-55.52	287.09	3.56	-51.96
O=C(CC1CCCC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695122	0	42	-1.0	-47.03	310.91	5.69	-41.34
O=C(CC1CCCC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695122	1	42	-1.0	-47.01	310.98	5.69	-41.32
CC1=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=C(C)O1	REAL250004695123	0	39	-1.0	-49.22	300.27	4.94	-44.28
CC1=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C(C)O1	REAL250004695123	1	39	-1.0	-49.26	300.39	4.96	-44.30
CCOC(=O)NCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695124	0	40	-1.0	-45.60	314.44	1.43	-44.17
CCOC(=O)NCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695124	1	40	-1.0	-45.62	314.49	1.44	-44.18
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CCCCC(CC)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695161	0	47	-1.0	-48.51	337.39	6.47	-42.04
CCCCC(CC)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695161	1	47	-1.0	-48.55	337.42	6.49	-42.06
COC(=O)N(C)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695162	0	40	-1.0	-48.50	313.60	3.39	-45.11
COC(=O)N(C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695162	1	40	-1.0	-48.47	313.65	3.40	-45.07
CCC(=O)NC(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695163	0	42	-1.0	-45.80	317.91	2.59	-43.21
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CC1=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)SC=N1	REAL250004695165	0	35	-1.0	-49.53	281.85	3.35	-46.18
CC1=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)SC=N1	REAL250004695165	1	35	-1.0	-49.52	281.93	3.36	-46.16
CCOCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695166	0	42	-1.0	-50.82	320.11	4.26	-46.56
CCOCCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695166	1	42	-1.0	-50.81	320.16	4.27	-46.54
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CC1=CNC=C1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695169	0	37	-1.0	-54.19	281.09	3.99	-50.20
CC1=CNC=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695169	1	37	-1.0	-54.20	281.14	4.00	-50.20
CSC(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695170	0	36	-1.0	-51.79	282.19	4.41	-47.38
CSC(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695170	1	36	-1.0	-51.80	282.24	4.44	-47.36
CCOC(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695171	0	39	-1.0	-53.24	292.98	3.96	-49.28
CCOC(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695171	1	39	-1.0	-53.24	293.02	3.96	-49.28
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CCOC(=O)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695173	0	38	-1.0	-54.69	296.89	4.97	-49.72
CCOC(=O)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695173	1	38	-1.0	-54.72	296.95	4.96	-49.76
O=C(C1CCC(=O)NC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695175	0	40	-1.0	-48.46	298.95	1.76	-46.70
O=C(C1CCC(=O)NC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695175	1	40	-1.0	-48.47	299.00	1.77	-46.70
COCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695176	0	39	-1.0	-50.62	298.25	3.30	-47.32
COCCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695176	1	39	-1.0	-50.59	298.30	3.30	-47.29
CC(F)(F)CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695177	0	38	-1.0	-44.74	297.20	5.14	-39.60
CC(F)(F)CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695177	1	38	-1.0	-44.73	297.25	5.15	-39.58
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CC1=NC=NC=C1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695179	0	37	-1.0	-45.78	288.20	3.98	-41.80
CC1=NC=NC=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695179	1	37	-1.0	-45.75	288.25	4.00	-41.75
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CCOC1CC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695181	0	40	-1.0	-47.93	308.61	4.12	-43.81
CCOC1CC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695181	1	40	-1.0	-47.90	308.66	4.15	-43.75
CC1=NC=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=N1	REAL250004695182	0	37	-1.0	-47.21	289.82	4.17	-43.04
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CCSCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695183	0	39	-1.0	-45.62	309.28	5.58	-40.04
CCSCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695183	1	39	-1.0	-45.63	309.33	5.59	-40.04
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CCCCOC(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695219	0	45	-1.0	-53.31	335.98	5.53	-47.78
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CC(C)CCOCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695220	1	45	-1.0	-51.30	338.27	5.61	-45.69
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CCC(OC)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695225	0	39	-1.0	-48.63	297.73	3.61	-45.02
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COC(C)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695229	0	39	-1.0	-47.09	295.89	3.82	-43.27
COC(C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695229	1	39	-1.0	-47.11	295.95	3.82	-43.29
CCCC(C)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695230	0	44	-1.0	-45.75	317.39	6.33	-39.42
CCCC(C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695230	1	44	-1.0	-45.75	317.43	6.34	-39.41
CC1=CC=CC(CC(=O)N2CCCCC2CC2=N[N-]N=N2)=C1	REAL250004695231	0	42	-1.0	-49.66	324.68	7.16	-42.50
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CCOCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695232	0	39	-1.0	-46.38	298.61	3.50	-42.88
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CC(C)CC(C)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695233	0	47	-1.0	-45.40	334.42	6.85	-38.55
CC(C)CC(C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695233	1	47	-1.0	-45.43	334.46	6.86	-38.57
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CCNC(=O)CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695237	0	42	-1.0	-46.41	324.18	2.62	-43.79
CCNC(=O)CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695237	1	42	-1.0	-46.43	324.23	2.62	-43.81
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CCC(=O)NCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695239	0	39	-1.0	-44.61	302.05	1.91	-42.70
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CN1C=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004695242	0	36	-1.0	-54.13	281.12	3.83	-50.30
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COCCOCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695243	0	40	-1.0	-55.60	311.28	2.76	-52.84
COCCOCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695243	1	40	-1.0	-55.63	311.33	2.76	-52.87
CCCC(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695244	0	41	-1.0	-48.47	299.04	5.38	-43.09
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CC(C(=O)N1CCCCC1CC1=N[N-]N=N1)C(F)(F)F	REAL250004695302	0	35	-1.0	-49.34	273.46	4.37	-44.97
CC(C(=O)N1CCCCC1CC1=NN=N[N-]1)C(F)(F)F	REAL250004695302	1	35	-1.0	-49.36	273.58	4.35	-45.01
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CC(C(=O)N1CCCCC1CC1=N[N-]N=N1)C1CCCC1	REAL250004695305	0	45	-1.0	-49.44	318.00	6.24	-43.20
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CC(C(=O)N1CCCCC1CC1=N[N-]N=N1)C1CC1	REAL250004695315	0	39	-1.0	-48.57	290.72	5.41	-43.16
CC(C(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC1	REAL250004695315	1	39	-1.0	-48.60	290.77	5.42	-43.18
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CCC(=CC(=O)N1CCCCC1CC1=NN=N[N-]1)CC	REAL250004695348	1	42	-1.0	-43.01	320.17	6.13	-36.88
CC1CCC(CC(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695349	0	45	-1.0	-48.95	327.00	6.75	-42.20
CC1CCC(CC(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695349	1	45	-1.0	-48.90	327.05	6.76	-42.14
CCC(CC)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695350	0	44	-1.0	-45.70	310.41	6.09	-39.61
CCC(CC)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695350	1	44	-1.0	-45.66	310.42	6.10	-39.56
CC=C(C=CC(=O)N1CCCCC1CC1=N[N-]N=N1)CC	REAL250004695351	0	43	-1.0	-48.68	326.96	6.63	-42.05
CC=C(C=CC(=O)N1CCCCC1CC1=NN=N[N-]1)CC	REAL250004695351	1	43	-1.0	-48.65	327.02	6.65	-42.00
CC1CCC(=CC(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695352	0	43	-1.0	-48.68	317.34	6.75	-41.93
CC1CCC(=CC(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695352	1	43	-1.0	-48.72	317.38	6.77	-41.95
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CC1CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695354	0	39	-1.0	-46.32	292.31	5.01	-41.31
CC1CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695354	1	39	-1.0	-46.33	292.37	5.02	-41.31
CC(C(=O)N1CCCCC1CC1=N[N-]N=N1)=C1CCCC1	REAL250004695355	0	43	-1.0	-50.04	303.10	6.67	-43.37
CC(C(=O)N1CCCCC1CC1=NN=N[N-]1)=C1CCCC1	REAL250004695355	1	43	-1.0	-50.09	303.13	6.68	-43.41
CN1C=NC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C1	REAL250004695356	0	36	-1.0	-53.08	281.34	5.51	-47.57
CN1C=NC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=C1	REAL250004695356	1	36	-1.0	-53.07	281.28	5.50	-47.57
COC(=O)CC(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695357	0	41	-1.0	-45.37	310.49	4.62	-40.75
COC(=O)CC(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695357	1	41	-1.0	-45.39	310.54	4.62	-40.77
CC1=C(C)OC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=C1	REAL250004695358	0	39	-1.0	-50.22	301.56	5.16	-45.06
CC1=C(C)OC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C1	REAL250004695358	1	39	-1.0	-50.28	301.61	5.15	-45.13
C=CCC(CC=C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695359	0	43	-1.0	-47.81	323.86	6.13	-41.68
C=CCC(CC=C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695359	1	43	-1.0	-47.80	323.88	6.14	-41.66
CC1=CC(C)=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)N1	REAL250004695360	0	40	-1.0	-50.35	302.19	4.97	-45.38
CC1=CC(C)=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)N1	REAL250004695360	1	40	-1.0	-50.36	302.25	4.98	-45.38
CCC1CCC(C(=O)N2CCCCC2CC2=N[N-]N=N2)O1	REAL250004695361	0	43	-1.0	-54.82	317.38	5.14	-49.68
CCC1CCC(C(=O)N2CCCCC2CC2=NN=N[N-]2)O1	REAL250004695361	1	43	-1.0	-54.85	317.43	5.13	-49.72
CSCCC(O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695362	0	40	-1.0	-48.00	315.42	2.78	-45.22
CSCCC(O)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695362	1	40	-1.0	-48.08	315.55	2.75	-45.33
CC(C)(C)C(O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695363	0	42	-1.0	-44.33	292.45	3.18	-41.15
CC(C)(C)C(O)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695363	1	42	-1.0	-44.40	292.50	3.18	-41.22
CC1(C)C[C@@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695364	0	39	-1.0	-48.30	289.91	5.45	-42.85
CC1(C)C[C@@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695364	1	39	-1.0	-48.27	289.96	5.47	-42.80
CNC(=O)NCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695365	0	38	-1.0	-46.08	296.61	-0.26	-46.34
CNC(=O)NCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695365	1	38	-1.0	-46.08	296.66	-0.25	-46.33
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CC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)N=C1	REAL250004695367	0	38	-1.0	-50.37	294.57	5.09	-45.28
CC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)N=C1	REAL250004695367	1	38	-1.0	-50.31	294.52	5.09	-45.22
CC1=CC=C(CC(=O)N2CCCCC2CC2=N[N-]N=N2)O1	REAL250004695368	0	39	-1.0	-50.85	310.59	5.04	-45.81
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CCCC(C(=O)N1CCCCC1CC1=N[N-]N=N1)C(C)C	REAL250004695369	0	47	-1.0	-46.90	322.86	6.72	-40.18
CCCC(C(=O)N1CCCCC1CC1=NN=N[N-]1)C(C)C	REAL250004695369	1	47	-1.0	-46.85	322.89	6.73	-40.12
CCC(C)C(O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695370	0	42	-1.0	-46.05	309.46	2.71	-43.34
CCC(C)C(O)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695370	1	42	-1.0	-45.99	309.52	2.73	-43.26
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CN1CCOCC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695372	0	42	-1.0	-46.96	306.19	1.17	-45.79
CN1CCOCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695372	1	42	-1.0	-46.93	306.23	1.20	-45.73
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CC1=NN=CC=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695374	1	37	-1.0	-46.82	288.31	3.22	-43.60
CC1=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)CCCO1	REAL250004695375	0	41	-1.0	-41.71	299.58	4.40	-37.31
CC1=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)CCCO1	REAL250004695375	1	41	-1.0	-41.68	299.64	4.41	-37.27
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CSC(C)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695378	0	39	-1.0	-46.69	303.64	5.27	-41.42
CSC(C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695378	1	39	-1.0	-46.62	303.69	5.26	-41.36
NC(=O)NC1(C(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004695379	0	39	-1.0	-60.32	305.94	-0.27	-60.59
NC(=O)NC1(C(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004695379	1	39	-1.0	-60.33	306.00	-0.24	-60.57
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CC#CCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695434	0	40	-1.0	-51.20	313.69	6.48	-44.72
CC#CCCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695434	1	40	-1.0	-51.19	313.74	6.49	-44.70
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COC1=NOC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C1	REAL250004695436	0	36	-1.0	-44.50	287.59	1.01	-43.49
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CC1(C)CCC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695440	0	45	-1.0	-48.70	324.36	6.35	-42.35
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COC(C)CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695441	0	42	-1.0	-46.70	317.79	4.07	-42.63
COC(C)CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695441	1	42	-1.0	-46.71	317.84	4.07	-42.64
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CC1=NC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=C(C)O1	REAL250004695597	0	38	-1.0	-48.43	294.50	2.82	-45.61
CC1=NC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C(C)O1	REAL250004695597	1	38	-1.0	-48.46	294.56	2.83	-45.63
CCC(O)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695598	0	39	-1.0	-49.65	295.25	2.37	-47.28
CCC(O)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695598	1	39	-1.0	-49.64	295.31	2.38	-47.26
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CC(C)(CC(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC1	REAL250004695600	1	45	-1.0	-45.95	318.80	6.69	-39.26
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CC1CC1CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695606	0	39	-1.0	-47.71	295.39	5.67	-42.04
CC1CC1CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695606	1	39	-1.0	-47.73	295.44	5.68	-42.05
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CC1=NN=C(CC(=O)N2CCCCC2CC2=N[N-]N=N2)O1	REAL250004695611	0	37	-1.0	-54.72	295.38	-0.57	-55.29
CC1=NN=C(CC(=O)N2CCCCC2CC2=NN=N[N-]2)O1	REAL250004695611	1	37	-1.0	-54.75	295.43	-0.56	-55.31
CC1(CC(=O)N2CCCCC2CC2=N[N-]N=N2)CCCC1	REAL250004695612	0	45	-1.0	-46.76	319.54	6.63	-40.13
CC1(CC(=O)N2CCCCC2CC2=NN=N[N-]2)CCCC1	REAL250004695612	1	45	-1.0	-46.78	319.57	6.66	-40.12
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CCOC1CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695614	0	43	-1.0	-45.31	328.57	4.25	-41.06
CCOC1CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695614	1	43	-1.0	-45.29	328.63	4.28	-41.01
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CC1=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)NC(=O)N1	REAL250004695616	0	37	-1.0	-44.69	287.29	1.41	-43.28
CC1=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)NC(=O)N1	REAL250004695616	1	37	-1.0	-44.69	287.38	1.40	-43.29
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CC1=NN=C(CC(=O)N2CCCCC2CC2=NN=N[N-]2)N1	REAL250004695617	1	38	-1.0	-61.45	303.22	3.37	-58.08
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O=C(C=CC1=NC=CN1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695620	0	37	-1.0	-49.77	294.09	3.85	-45.92
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CC1CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004695621	0	43	-1.0	-47.85	310.75	6.21	-41.64
CC1CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)CC1	REAL250004695621	1	43	-1.0	-47.85	310.79	6.22	-41.63
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCCC1CC1=N[N-]N=N1	REAL250004695622	0	41	-1.0	-56.06	297.39	3.74	-52.32
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCCC1CC1=NN=N[N-]1	REAL250004695622	1	41	-1.0	-56.02	297.44	3.76	-52.26
CC(C)CCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695623	0	47	-1.0	-47.78	346.64	7.07	-40.71
CC(C)CCCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695623	1	47	-1.0	-47.80	346.69	7.08	-40.72
O=C(CC1CC(=O)N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695624	0	37	-1.0	-52.84	292.71	0.02	-52.82
O=C(CC1CC(=O)N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695624	1	37	-1.0	-52.85	292.78	0.04	-52.81
O=C(C1CCOC(=O)N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695625	0	38	-1.0	-55.59	296.41	0.68	-54.91
O=C(C1CCOC(=O)N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695625	1	38	-1.0	-55.56	296.47	0.70	-54.86
O=C(CCC1=CNN=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695626	0	39	-1.0	-48.47	309.17	3.36	-45.11
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CC(C(=O)N1CCCCC1CC1=N[N-]N=N1)C1CCC1	REAL250004695627	0	42	-1.0	-48.67	308.88	5.92	-42.75
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CC(C)(O)C(O)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695681	1	40	-1.0	-41.63	293.46	-0.23	-41.86
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CC=CC(O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695684	0	37	-1.0	-46.29	288.55	1.95	-44.34
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CC1=C(CC(=O)N2CCCCC2CC2=N[N-]N=N2)OC=C1	REAL250004695687	0	39	-1.0	-52.50	304.57	5.27	-47.23
CC1=C(CC(=O)N2CCCCC2CC2=NN=N[N-]2)OC=C1	REAL250004695687	1	39	-1.0	-52.49	304.63	5.29	-47.20
CC1(C)CCC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695689	0	42	-1.0	-46.64	308.85	5.27	-41.37
CC1(C)CCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695689	1	42	-1.0	-46.59	308.91	5.29	-41.30
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695690	0	43	-1.0	-54.02	306.71	4.99	-49.03
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CC1=COC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004695800	1	35	-1.0	-53.93	277.03	0.96	-52.97
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CCN1C=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)N=N1	REAL250004695802	1	38	-1.0	-48.36	298.00	3.21	-45.15
CC[C@@H]1OCC[C@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695803	0	43	-1.0	-46.59	315.75	4.17	-42.42
CC[C@@H]1OCC[C@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695803	1	43	-1.0	-46.63	315.78	4.18	-42.45
CN1C(=O)CC[C@@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695805	0	40	-1.0	-53.45	297.46	3.35	-50.10
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CN1C=C(CC(=O)N2CCCCC2CC2=N[N-]N=N2)N=N1	REAL250004695807	0	38	-1.0	-61.23	302.93	2.73	-58.50
CN1C=C(CC(=O)N2CCCCC2CC2=NN=N[N-]2)N=N1	REAL250004695807	1	38	-1.0	-61.23	302.99	2.74	-58.49
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CC1=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=CN=N1	REAL250004695809	0	37	-1.0	-46.69	291.79	3.14	-43.55
CC1=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=CN=N1	REAL250004695809	1	37	-1.0	-46.68	291.82	3.15	-43.53
CC[C@H](C)[C@H](O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695810	0	42	-1.0	-47.18	302.16	2.84	-44.34
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CC1(C)CC1CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695818	0	45	-1.0	-46.87	341.09	6.59	-40.28
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COC1CCCC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695819	1	43	-1.0	-50.34	321.28	4.17	-46.17
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CC1(CCC(=O)N2CCCCC2CC2=N[N-]N=N2)CC1	REAL250004695823	0	42	-1.0	-48.95	312.71	6.22	-42.73
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CC1CC(=O)NC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695886	1	40	-1.0	-54.69	300.20	1.46	-53.23
O=C(C1CC1F)N1CCCCC1CC1=N[N-]N=N1	REAL250004695887	0	33	-1.0	-54.59	257.91	4.34	-50.25
O=C(C1CC1F)N1CCCCC1CC1=NN=N[N-]1	REAL250004695887	1	33	-1.0	-54.54	257.96	4.35	-50.19
O=C(CN1N=CN=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695888	0	34	-1.0	-54.13	278.31	2.22	-51.91
O=C(CN1N=CN=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695888	1	34	-1.0	-54.13	278.24	2.19	-51.94
CC(C)=CCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695889	0	42	-1.0	-47.38	316.62	6.23	-41.15
CC(C)=CCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695889	1	42	-1.0	-47.39	316.67	6.23	-41.16
CC(=O)OCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695890	0	41	-1.0	-50.47	321.61	5.20	-45.27
CC(=O)OCCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695890	1	41	-1.0	-50.47	321.66	5.20	-45.27
CCCC(CC)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695891	0	47	-1.0	-45.92	331.78	6.86	-39.06
CCCC(CC)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695891	1	47	-1.0	-45.91	331.82	6.86	-39.05
O=C(C1C(F)(F)C12CC2)N1CCCCC1CC1=N[N-]N=N1	REAL250004695892	0	37	-1.0	-50.91	298.69	5.86	-45.05
O=C(C1C(F)(F)C12CC2)N1CCCCC1CC1=NN=N[N-]1	REAL250004695892	1	37	-1.0	-50.91	298.73	5.88	-45.03
O=C(C=CC1CC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695893	0	37	-1.0	-49.27	287.68	5.66	-43.61
O=C(C=CC1CC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695893	1	37	-1.0	-49.34	287.73	5.68	-43.66
O=C(C[C@H]1COC(=O)N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695894	0	38	-1.0	-53.99	299.61	0.42	-53.57
O=C(C[C@H]1COC(=O)N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695894	1	38	-1.0	-54.00	299.67	0.44	-53.56
CN1C=CN=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695895	0	36	-1.0	-48.27	276.98	4.72	-43.55
CN1C=CN=C1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695895	1	36	-1.0	-48.25	276.92	4.72	-43.53
CC(C)NC(=O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695896	0	39	-1.0	-43.77	299.96	1.72	-42.05
CC(C)NC(=O)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695896	1	39	-1.0	-43.80	300.02	1.72	-42.08
CN1N=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=C1F	REAL250004695897	0	36	-1.0	-48.96	287.97	3.73	-45.23
CN1N=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=C1F	REAL250004695897	1	36	-1.0	-48.94	287.92	3.71	-45.23
CC1(C)C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1(F)F	REAL250004695898	0	39	-1.0	-45.68	304.14	5.11	-40.57
CC1(C)C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1(F)F	REAL250004695898	1	39	-1.0	-45.64	304.20	5.14	-40.50
O=C(C(F)CC1CC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695899	0	39	-1.0	-49.48	301.20	5.83	-43.65
O=C(C(F)CC1CC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695899	1	39	-1.0	-49.50	301.25	5.83	-43.67
O=C(C1C=CCC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695900	0	37	-1.0	-45.94	280.68	4.72	-41.22
O=C(C1C=CCC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695900	1	37	-1.0	-46.00	280.74	4.73	-41.27
CCC(CC(=O)N1CCCCC1CC1=N[N-]N=N1)C1CC1	REAL250004695901	0	45	-1.0	-46.55	333.25	6.48	-40.07
CCC(CC(=O)N1CCCCC1CC1=NN=N[N-]1)C1CC1	REAL250004695901	1	45	-1.0	-46.55	333.31	6.49	-40.06
CC(=CC1CC1)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695902	0	40	-1.0	-49.91	302.10	6.04	-43.87
CC(=CC1CC1)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695902	1	40	-1.0	-49.91	302.15	6.06	-43.85
O=C(CCOC1CC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695903	0	40	-1.0	-45.15	313.60	3.88	-41.27
O=C(CCOC1CC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695903	1	40	-1.0	-45.17	313.67	3.88	-41.29
CC1(C)OC[C@@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)O1	REAL250004695904	0	41	-1.0	-49.05	314.79	3.16	-45.89
CC1(C)OC[C@@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)O1	REAL250004695904	1	41	-1.0	-49.04	314.85	3.18	-45.86
O=C(C=CC1=CC=NC=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695905	0	38	-1.0	-47.83	304.06	5.21	-42.62
O=C(C=CC1=CC=NC=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695905	1	38	-1.0	-47.81	304.11	5.22	-42.59
N#C[C@@]1(O)C[C@H](C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695906	0	38	-1.0	-46.68	300.65	1.57	-45.11
N#C[C@@]1(O)C[C@H](C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695906	1	38	-1.0	-46.71	300.71	1.57	-45.14
CCCC(O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695907	0	39	-1.0	-48.44	292.19	2.33	-46.11
CCCC(O)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695907	1	39	-1.0	-48.62	292.32	2.29	-46.33
CCSC(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695908	0	39	-1.0	-49.79	304.04	5.23	-44.56
CCSC(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695908	1	39	-1.0	-49.79	304.09	5.24	-44.55
O=C(CC1COCCO1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695909	0	41	-1.0	-52.37	308.30	3.22	-49.15
O=C(CC1COCCO1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695909	1	41	-1.0	-52.39	308.35	3.24	-49.15
CCC1(C)CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695910	0	45	-1.0	-48.00	325.51	6.38	-41.62
CCC1(C)CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695910	1	45	-1.0	-48.02	325.56	6.38	-41.64
CC(CC(=O)N1CCCCC1CC1=N[N-]N=N1)C(F)F	REAL250004695911	0	38	-1.0	-48.25	297.59	4.67	-43.58
CC(CC(=O)N1CCCCC1CC1=NN=N[N-]1)C(F)F	REAL250004695911	1	38	-1.0	-48.22	297.65	4.69	-43.53
CC1=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=NS1	REAL250004695912	0	35	-1.0	-44.10	278.61	3.57	-40.53
CC1=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=NS1	REAL250004695912	1	35	-1.0	-44.11	278.64	3.59	-40.52
O=C(C=CC1=CN=CC=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695913	0	38	-1.0	-49.60	303.93	3.54	-46.06
O=C(C=CC1=CN=CC=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695913	1	38	-1.0	-49.60	303.98	3.54	-46.06
COC(=O)C(OC)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695914	0	39	-1.0	-56.46	305.07	3.60	-52.86
COC(=O)C(OC)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695914	1	39	-1.0	-56.50	305.12	3.61	-52.89
CCN1C=NC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004695915	0	38	-1.0	-58.46	297.31	5.58	-52.88
CCN1C=NC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=N1	REAL250004695915	1	38	-1.0	-58.49	297.26	5.58	-52.91
CC(C)CC(F)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695916	0	41	-1.0	-45.79	306.68	5.46	-40.33
CC(C)CC(F)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695916	1	41	-1.0	-45.80	306.74	5.47	-40.33
C=C(Cl)CCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695917	0	36	-1.0	-47.33	294.42	5.32	-42.01
C=C(Cl)CCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695917	1	36	-1.0	-47.30	294.46	5.32	-41.98
CC(CC1CCC1)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695918	0	45	-1.0	-48.86	323.08	6.55	-42.31
CC(CC1CCC1)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695918	1	45	-1.0	-48.89	323.13	6.56	-42.33
O=C(CCCC1CCC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695919	0	45	-1.0	-47.11	339.18	6.74	-40.37
O=C(CCCC1CCC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695919	1	45	-1.0	-47.15	339.25	6.76	-40.39
C=CN1N=CC=C1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695920	0	37	-1.0	-41.91	296.51	4.36	-37.55
C=CN1N=CC=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695920	1	37	-1.0	-41.94	296.56	4.38	-37.56
CC1=NC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=NN1C	REAL250004695921	0	38	-1.0	-59.59	295.81	4.13	-55.46
CC1=NC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=NN1C	REAL250004695921	1	38	-1.0	-59.60	295.86	4.13	-55.47
CCC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)N1	REAL250004695922	0	40	-1.0	-52.58	307.66	5.01	-47.57
CCC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)N1	REAL250004695922	1	40	-1.0	-52.56	307.75	4.99	-47.57
O=C(N1CCCCC1CC1=N[N-]N=N1)C1(O)CC1	REAL250004695923	0	34	-1.0	-50.90	261.66	1.02	-49.88
O=C(N1CCCCC1CC1=NN=N[N-]1)C1(O)CC1	REAL250004695923	1	34	-1.0	-50.88	261.71	1.03	-49.85
CN1NC(=O)C=C1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695924	0	37	-1.0	-43.78	286.60	1.37	-42.41
CN1NC(=O)C=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695924	1	37	-1.0	-43.83	286.70	1.38	-42.45
CCC1(C)C=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695925	0	43	-1.0	-51.05	318.64	6.42	-44.63
CCC1(C)C=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695925	1	43	-1.0	-51.07	318.69	6.43	-44.64
O=C(C[C@@H]1CCC[C@H]1O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695926	0	43	-1.0	-52.92	317.76	2.70	-50.22
O=C(C[C@@H]1CCC[C@H]1O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695926	1	43	-1.0	-52.97	317.82	2.70	-50.27
O=C(C[C@@H]1COC[C@H]1O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695927	0	41	-1.0	-55.68	308.70	0.22	-55.46
O=C(C[C@@H]1COC[C@H]1O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695927	1	41	-1.0	-55.67	308.76	0.23	-55.44
O=C(CC1CCC(=O)C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695928	0	41	-1.0	-50.69	309.99	5.22	-45.47
O=C(CC1CCC(=O)C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695928	1	41	-1.0	-50.69	310.04	5.24	-45.45
CCC(F)(F)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695929	0	38	-1.0	-53.58	294.89	5.12	-48.46
CCC(F)(F)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695929	1	38	-1.0	-53.66	294.94	5.13	-48.53
O=C(C1CCC2(C1)N=N2)N1CCCCC1CC1=N[N-]N=N1	REAL250004695930	0	39	-1.0	-52.61	295.65	-0.15	-52.76
O=C(C1CCC2(C1)N=N2)N1CCCCC1CC1=NN=N[N-]1	REAL250004695930	1	39	-1.0	-52.61	295.70	-0.14	-52.75
C=CCC(C)(C)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695931	0	45	-1.0	-44.95	322.31	6.47	-38.48
C=CCC(C)(C)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695931	1	45	-1.0	-45.03	322.40	6.49	-38.54
CCC(CC(=O)N1CCCCC1CC1=N[N-]N=N1)OC	REAL250004695932	0	42	-1.0	-46.51	311.39	4.47	-42.04
CCC(CC(=O)N1CCCCC1CC1=NN=N[N-]1)OC	REAL250004695932	1	42	-1.0	-46.57	311.44	4.47	-42.10
CC1(C)C(=O)CC1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695933	0	41	-1.0	-54.59	310.97	4.43	-50.16
CC1(C)C(=O)CC1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695933	1	41	-1.0	-54.58	311.02	4.46	-50.12
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695934	0	42	-1.0	-46.90	319.33	5.78	-41.12
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695934	1	42	-1.0	-46.90	319.39	5.79	-41.11
O=C(C1=CNC(Cl)=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695935	0	33	-1.0	-47.26	275.70	3.52	-43.74
O=C(C1=CNC(Cl)=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695935	1	33	-1.0	-47.27	275.76	3.54	-43.73
O=C([C@@H]1CC=CCC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695936	0	40	-1.0	-49.06	294.42	5.81	-43.25
O=C([C@@H]1CC=CCC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695936	1	40	-1.0	-49.06	294.75	5.79	-43.27
O=C(CC1CC(=O)C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695937	0	38	-1.0	-52.81	293.90	4.66	-48.15
O=C(CC1CC(=O)C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695937	1	38	-1.0	-52.81	293.95	4.68	-48.13
CN(C)C(=O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695938	0	36	-1.0	-48.96	280.47	2.11	-46.85
CN(C)C(=O)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695938	1	36	-1.0	-48.94	280.52	2.12	-46.82
COC(=O)C(C)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695939	0	38	-1.0	-55.93	291.81	4.37	-51.56
COC(=O)C(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004695939	1	38	-1.0	-55.94	291.81	4.39	-51.55
CC(C)C1CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)C1	REAL250004695940	0	45	-1.0	-47.27	334.19	6.35	-40.92
CC(C)C1CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)C1	REAL250004695940	1	45	-1.0	-47.28	334.25	6.37	-40.91
CC1=CC=NC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=N1	REAL250004695941	0	37	-1.0	-56.16	292.04	3.96	-52.20
CC1=CC=NC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004695941	1	37	-1.0	-56.14	292.09	3.98	-52.16
O=C(C=CC1=CC=CC=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695942	0	40	-1.0	-49.99	311.67	6.92	-43.07
O=C(C=CC1=CC=CC=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695942	1	40	-1.0	-50.01	311.72	6.92	-43.09
CC1(CCC(=O)N2CCCCC2CC2=N[N-]N=N2)N=N1	REAL250004695943	0	38	-1.0	-43.76	296.74	0.09	-43.67
CC1(CCC(=O)N2CCCCC2CC2=NN=N[N-]2)N=N1	REAL250004695943	1	38	-1.0	-43.74	296.80	0.10	-43.64
O=C(C1=CN=CC(F)=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004695944	0	34	-1.0	-44.68	274.30	2.53	-42.15
O=C(C1=CN=CC(F)=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004695944	1	34	-1.0	-44.60	274.24	2.53	-42.07
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CC1=CC=NC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C1	REAL250004695945	1	38	-1.0	-50.85	294.62	5.11	-45.74
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CC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)N1	REAL250004695978	0	37	-1.0	-49.77	285.57	4.16	-45.61
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CCCOCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004695979	0	45	-1.0	-50.70	341.61	5.06	-45.64
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CC1(CC(=O)N2CCCCC2CC2=N[N-]N=N2)CCCO1	REAL250004695981	0	43	-1.0	-44.25	308.35	5.39	-38.86
CC1(CC(=O)N2CCCCC2CC2=NN=N[N-]2)CCCO1	REAL250004695981	1	43	-1.0	-44.31	308.38	5.40	-38.91
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CNC(=O)NC(C)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004696000	1	41	-1.0	-47.43	312.53	0.43	-47.00
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CC(C)N(NC(=O)CCC1=NN=N[N-]1)C(=O)OC(C)(C)C	REAL250004696234	1	42	-1.0	-40.48	335.93	3.41	-37.07
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COC1(OC)CC(CCNC(=O)CCC2=N[N-]N=N2)C1	REAL250004696238	0	40	-1.0	-40.98	329.97	1.45	-39.53
COC1(OC)CC(CCNC(=O)CCC2=NN=N[N-]2)C1	REAL250004696238	1	40	-1.0	-40.95	330.03	1.47	-39.48
CC1=CC=C(C2CCN(C(=O)CCC3=N[N-]N=N3)CC2)C=C1	REAL250004696239	0	42	-1.0	-40.10	334.11	6.96	-33.14
CC1=CC=C(C2CCN(C(=O)CCC3=NN=N[N-]3)CC2)C=C1	REAL250004696239	1	42	-1.0	-40.09	334.16	6.98	-33.11
CN(C[C@]12CCC[C@H]1OCC2)C(=O)CCC1=N[N-]N=N1	REAL250004696240	0	40	-1.0	-39.86	303.61	3.41	-36.45
CN(C[C@]12CCC[C@H]1OCC2)C(=O)CCC1=NN=N[N-]1	REAL250004696240	1	40	-1.0	-39.92	303.67	3.42	-36.50
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CC(C)(C)C1CCN(C(=O)CCC2=N[N-]N=N2)CCO1	REAL250004696243	0	42	-1.0	-41.60	316.51	4.04	-37.56
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CC[C@H](NC(=O)CCC1=N[N-]N=N1)C(=O)OC(C)C	REAL250004696250	0	37	-1.0	-39.11	307.48	2.87	-36.24
CC[C@H](NC(=O)CCC1=NN=N[N-]1)C(=O)OC(C)C	REAL250004696250	1	37	-1.0	-39.12	307.54	2.89	-36.23
CCN(NC(=O)CCC1=N[N-]N=N1)C(=O)OC(C)(C)C	REAL250004696251	0	39	-1.0	-40.74	318.91	2.80	-37.94
CCN(NC(=O)CCC1=NN=N[N-]1)C(=O)OC(C)(C)C	REAL250004696251	1	39	-1.0	-40.74	318.97	2.81	-37.93
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COC[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1COC	REAL250004696253	0	40	-1.0	-41.82	328.13	1.41	-40.41
COC[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1COC	REAL250004696253	1	40	-1.0	-41.82	328.18	1.43	-40.39
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CC1=CC=C([N+](=O)[O-])C=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004696254	1	34	-1.0	-42.48	303.00	4.16	-38.32
CC(C)CNC(=O)C(C)NC(=O)CCC1=N[N-]N=N1	REAL250004696255	0	38	-1.0	-41.77	316.58	0.52	-41.25
CC(C)CNC(=O)C(C)NC(=O)CCC1=NN=N[N-]1	REAL250004696255	1	38	-1.0	-41.75	316.64	0.54	-41.21
O=C(CCC1=N[N-]N=N1)NC1=CC=CC2=CC(F)=CC=C21	REAL250004696256	0	32	-1.0	-39.54	281.46	5.07	-34.47
O=C(CCC1=NN=N[N-]1)NC1=CC=CC2=CC(F)=CC=C21	REAL250004696256	1	32	-1.0	-39.52	281.52	5.08	-34.44
COC(=O)C(C)CCNC(=O)CCC1=N[N-]N=N1	REAL250004696258	0	34	-1.0	-41.73	291.95	1.75	-39.98
COC(=O)C(C)CCNC(=O)CCC1=NN=N[N-]1	REAL250004696258	1	34	-1.0	-41.73	292.01	1.77	-39.96
O=C(CCC1=N[N-]N=N1)NC1(C2=CC=C(F)C=C2)COC1	REAL250004696259	0	34	-1.0	-41.29	292.23	1.77	-39.52
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CCOC(=O)C1=C(NC(=O)CCC2=NN=N[N-]2)N=CN1C	REAL250004696260	0	35	-1.0	-47.95	305.52	4.76	-43.19
CCOC(=O)C1=C(NC(=O)CCC2=N[N-]N=N2)N=CN1C	REAL250004696260	1	35	-1.0	-47.99	305.46	4.74	-43.25
CC1(C2=CC(NC(=O)CCC3=N[N-]N=N3)=NN2)CC1	REAL250004696261	0	33	-1.0	-40.64	281.00	2.55	-38.09
CC1(C2=CC(NC(=O)CCC3=NN=N[N-]3)=NN2)CC1	REAL250004696261	1	33	-1.0	-40.66	281.06	2.56	-38.10
CC1=CC(C)=NC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004696262	0	33	-1.0	-42.79	290.92	1.12	-41.67
CC1=CC(C)=NC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004696262	1	33	-1.0	-42.81	290.98	1.13	-41.68
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CC1=CC=CC(C(=O)CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004696265	0	34	-1.0	-41.35	298.59	3.25	-38.10
CC1=CC=CC(C(=O)CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004696265	1	34	-1.0	-41.33	298.64	3.27	-38.06
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O=C(CCC1=NN=N[N-]1)NCCCC1=CC=CC=N1	REAL250004696266	1	34	-1.0	-41.84	294.82	2.49	-39.35
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CC(CC1=CC=C(F)C=C1)N(C)C(=O)CCC1=N[N-]N=N1	REAL250004696269	0	38	-1.0	-43.32	317.36	6.44	-36.88
CC(CC1=CC=C(F)C=C1)N(C)C(=O)CCC1=NN=N[N-]1	REAL250004696269	1	38	-1.0	-43.31	317.41	6.46	-36.85
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CC1(C)C(=O)NCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004696272	1	36	-1.0	-47.98	272.09	0.45	-47.53
CC(C)OC(C)(C)CNC(=O)CCC1=N[N-]N=N1	REAL250004696273	0	38	-1.0	-39.56	304.80	1.74	-37.82
CC(C)OC(C)(C)CNC(=O)CCC1=NN=N[N-]1	REAL250004696273	1	38	-1.0	-39.56	304.86	1.75	-37.81
CC1(C)CC(=O)OC1CNC(=O)CCC1=N[N-]N=N1	REAL250004696274	0	35	-1.0	-45.40	291.22	1.86	-43.54
CC1(C)CC(=O)OC1CNC(=O)CCC1=NN=N[N-]1	REAL250004696274	1	35	-1.0	-45.37	291.27	1.88	-43.49
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CCC1(CC)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696277	0	38	-1.0	-39.71	290.94	4.19	-35.52
CCC1(CC)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696277	1	38	-1.0	-39.71	290.99	4.20	-35.51
O=C(CCC1=NN=N[N-]1)NCCNC1=CC=CC(F)=N1	REAL250004696278	0	33	-1.0	-43.88	293.98	0.68	-43.20
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CC(CC1(O)CCOCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004696279	0	40	-1.0	-40.70	312.20	-0.07	-40.77
CC(CC1(O)CCOCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004696279	1	40	-1.0	-40.69	312.26	-0.05	-40.74
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COC1CN(C(=O)CCC2=N[N-]N=N2)CC12CC2	REAL250004696284	0	34	-1.0	-38.68	284.90	2.49	-36.19
COC1CN(C(=O)CCC2=NN=N[N-]2)CC12CC2	REAL250004696284	1	34	-1.0	-38.72	284.96	2.50	-36.22
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COC(=O)C(NC(=O)CCC1=N[N-]N=N1)C1CCOC1	REAL250004696287	0	36	-1.0	-40.12	298.74	0.69	-39.43
COC(=O)C(NC(=O)CCC1=NN=N[N-]1)C1CCOC1	REAL250004696287	1	36	-1.0	-40.15	298.79	0.71	-39.44
CC1CCCN(C(=O)CCNC(=O)CCC2=N[N-]N=N2)C1	REAL250004696288	0	42	-1.0	-47.09	337.33	2.55	-44.54
CC1CCCN(C(=O)CCNC(=O)CCC2=NN=N[N-]2)C1	REAL250004696288	1	42	-1.0	-47.17	337.39	2.57	-44.60
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O=C(CCC1=NN=N[N-]1)NCCCC1=CSC=C1	REAL250004696289	1	32	-1.0	-39.50	290.63	3.19	-36.31
CN1CCCC2(CCN(C(=O)CCC3=N[N-]N=N3)C2)C1=O	REAL250004696290	0	40	-1.0	-49.15	316.57	3.01	-46.14
CN1CCCC2(CCN(C(=O)CCC3=NN=N[N-]3)C2)C1=O	REAL250004696290	1	40	-1.0	-49.17	316.63	3.03	-46.14
O=C(CCC1=N[N-]N=N1)N1CCC(=O)N2CCCCC12	REAL250004696291	0	37	-1.0	-39.79	287.56	2.93	-36.86
O=C(CCC1=NN=N[N-]1)N1CCC(=O)N2CCCCC12	REAL250004696291	1	37	-1.0	-39.78	287.62	2.94	-36.84
O=C(CCC1=N[N-]N=N1)N1CC2(CCC2)[C@H]2COC[C@H]21	REAL250004696292	0	38	-1.0	-40.22	293.10	2.91	-37.31
O=C(CCC1=NN=N[N-]1)N1CC2(CCC2)[C@H]2COC[C@H]21	REAL250004696292	1	38	-1.0	-40.22	293.15	2.92	-37.30
CN1N=CC=C1C[C@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004696293	0	39	-1.0	-42.65	315.81	3.84	-38.81
CN1N=CC=C1C[C@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004696293	1	39	-1.0	-42.63	315.87	3.85	-38.78
O=C(CCC1=N[N-]N=N1)N1CCC2(CCOC2=O)C1	REAL250004696294	0	33	-1.0	-50.02	278.37	2.91	-47.11
O=C(CCC1=NN=N[N-]1)N1CCC2(CCOC2=O)C1	REAL250004696294	1	33	-1.0	-50.04	278.43	2.92	-47.12
CN1N=CC=C1C[C@@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004696295	0	39	-1.0	-41.75	317.91	3.98	-37.77
CN1N=CC=C1C[C@@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004696295	1	39	-1.0	-41.75	317.97	4.00	-37.75
CC1=NN=C(CN(C)C(=O)CCC2=N[N-]N=N2)N1	REAL250004696296	0	31	-1.0	-52.22	271.69	2.17	-50.05
CC1=NN=C(CN(C)C(=O)CCC2=NN=N[N-]2)N1	REAL250004696296	1	31	-1.0	-52.25	271.74	2.19	-50.06
C[C@H]1C[C@@H](C)N(C(=O)CCC2=N[N-]N=N2)[C@@H](C)C1	REAL250004696297	0	38	-1.0	-38.81	280.80	4.27	-34.54
C[C@H]1C[C@@H](C)N(C(=O)CCC2=NN=N[N-]2)[C@@H](C)C1	REAL250004696297	1	38	-1.0	-38.80	280.86	4.28	-34.52
CC1=C(CNC(=O)CCC2=N[N-]N=N2)N2CCCCC2=N1	REAL250004696298	0	39	-1.0	-41.76	320.06	3.31	-38.45
CC1=C(CNC(=O)CCC2=NN=N[N-]2)N2CCCCC2=N1	REAL250004696298	1	39	-1.0	-41.76	320.12	3.32	-38.44
CC1=NC=C2CN(C(=O)CCC3=N[N-]N=N3)CCN21	REAL250004696299	0	33	-1.0	-42.70	274.83	3.30	-39.40
CC1=NC=C2CN(C(=O)CCC3=NN=N[N-]3)CCN21	REAL250004696299	1	33	-1.0	-42.74	274.88	3.32	-39.42
COC(=O)C[C@@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004696300	0	35	-1.0	-40.89	291.69	3.46	-37.43
COC(=O)C[C@@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004696300	1	35	-1.0	-40.86	291.74	3.47	-37.39
CC(C)(C)OC(=O)N1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696301	0	40	-1.0	-41.87	327.11	3.21	-38.66
CC(C)(C)OC(=O)N1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696301	1	40	-1.0	-41.88	327.16	3.23	-38.65
CCC(NC(=O)CCC1=N[N-]N=N1)C1=CC(C)=CC(C)=C1	REAL250004696302	0	41	-1.0	-38.87	331.70	5.47	-33.40
CCC(NC(=O)CCC1=NN=N[N-]1)C1=CC(C)=CC(C)=C1	REAL250004696302	1	41	-1.0	-38.87	331.75	5.49	-33.38
COC(=O)CC(NC(=O)CCC1=N[N-]N=N1)C(C)C	REAL250004696303	0	37	-1.0	-45.98	306.77	2.89	-43.09
COC(=O)CC(NC(=O)CCC1=NN=N[N-]1)C(C)C	REAL250004696303	1	37	-1.0	-45.98	306.83	2.90	-43.08
CC(CC1=NC=CN1C)NC(=O)CCC1=N[N-]N=N1	REAL250004696304	0	35	-1.0	-45.84	299.00	2.59	-43.25
CC(CC1=NC=CN1C)NC(=O)CCC1=NN=N[N-]1	REAL250004696304	1	35	-1.0	-45.82	299.06	2.61	-43.21
CN1CCN(C(=O)CCC2=N[N-]N=N2)CC12CCOC2	REAL250004696305	0	39	-1.0	-41.49	295.37	0.10	-41.39
CN1CCN(C(=O)CCC2=NN=N[N-]2)CC12CCOC2	REAL250004696305	1	39	-1.0	-41.49	295.43	0.12	-41.37
CCN1CCN(C(=O)CCC2=N[N-]N=N2)CC12CCOC2	REAL250004696306	0	42	-1.0	-39.55	310.83	0.72	-38.83
CCN1CCN(C(=O)CCC2=NN=N[N-]2)CC12CCOC2	REAL250004696306	1	42	-1.0	-39.53	310.89	0.74	-38.79
CCNC(=O)OC1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696307	0	34	-1.0	-43.25	297.98	-0.12	-43.37
CCNC(=O)OC1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696307	1	34	-1.0	-43.28	298.04	-0.11	-43.39
O=C(CCC1=N[N-]N=N1)NCC1=CC=C(C(F)(F)F)O1	REAL250004696308	0	29	-1.0	-39.30	279.50	2.05	-37.25
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(C(F)(F)F)O1	REAL250004696308	1	29	-1.0	-39.34	279.56	2.07	-37.27
COC(=O)C[C@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004696309	0	35	-1.0	-41.41	292.60	3.44	-37.97
COC(=O)C[C@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004696309	1	35	-1.0	-41.41	292.66	3.46	-37.95
CN1C=C(C2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C2)C=N1	REAL250004696310	0	36	-1.0	-44.73	311.66	3.89	-40.84
CN1C=C(C2=CC=CC(NC(=O)CCC3=N[N-]N=N3)=C2)C=N1	REAL250004696310	1	36	-1.0	-44.72	311.60	3.87	-40.85
CCC1=CC=C2CN(C(=O)CCC3=N[N-]N=N3)CCC2=C1	REAL250004696311	0	39	-1.0	-39.48	316.86	6.41	-33.07
CCC1=CC=C2CN(C(=O)CCC3=NN=N[N-]3)CCC2=C1	REAL250004696311	1	39	-1.0	-39.50	316.91	6.43	-33.07
O=C(CCC1=N[N-]N=N1)NCC1CCCCC1F	REAL250004696312	0	35	-1.0	-39.59	283.21	3.38	-36.21
O=C(CCC1=NN=N[N-]1)NCC1CCCCC1F	REAL250004696312	1	35	-1.0	-39.59	283.26	3.40	-36.19
CC1=NNC2=C1N(C(=O)CCC1=N[N-]N=N1)CCC2	REAL250004696314	0	33	-1.0	-43.02	266.11	2.31	-40.71
CC1=NNC2=C1N(C(=O)CCC1=NN=N[N-]1)CCC2	REAL250004696314	1	33	-1.0	-43.00	266.17	2.32	-40.68
CC(C)(O)C1CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004696315	0	36	-1.0	-39.57	292.08	0.14	-39.43
CC(C)(O)C1CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004696315	1	36	-1.0	-39.57	292.13	0.15	-39.42
O=C(CCC1=N[N-]N=N1)N1CC=C(Br)CC1	REAL250004696316	0	27	-1.0	-38.21	248.67	3.37	-34.84
O=C(CCC1=NN=N[N-]1)N1CC=C(Br)CC1	REAL250004696316	1	27	-1.0	-38.18	248.72	3.39	-34.79
CS(=O)(=NC(=O)CCC1=N[N-]N=N1)C1=CC=CC=N1	REAL250004696317	0	30	-1.0	-52.71	279.08	-0.27	-52.98
CS(=O)(=NC(=O)CCC1=NN=N[N-]1)C1=CC=CC=N1	REAL250004696317	1	30	-1.0	-52.74	279.13	-0.26	-53.00
O=C(CCC1=N[N-]N=N1)N1CCNC(=O)C(F)(F)C1	REAL250004696318	0	30	-1.0	-42.81	257.17	-0.05	-42.86
O=C(CCC1=NN=N[N-]1)N1CCNC(=O)C(F)(F)C1	REAL250004696318	1	30	-1.0	-42.80	257.22	-0.03	-42.83
CC1(C)CC1C(NC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004696319	0	35	-1.0	-38.95	300.75	3.33	-35.62
CC1(C)CC1C(NC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004696319	1	35	-1.0	-38.89	300.81	3.34	-35.55
CN(C)C(=O)C1(NC(=O)CCC2=N[N-]N=N2)CCCC1	REAL250004696320	0	39	-1.0	-47.61	306.57	2.33	-45.28
CN(C)C(=O)C1(NC(=O)CCC2=NN=N[N-]2)CCCC1	REAL250004696320	1	39	-1.0	-47.61	306.63	2.35	-45.26
CN1CCN(C(=O)CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004696321	0	38	-1.0	-41.32	310.58	-1.21	-42.53
CN1CCN(C(=O)CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004696321	1	38	-1.0	-41.39	310.64	-1.19	-42.58
O=C(CCC1=N[N-]N=N1)N1CC2(CCCC2)CCC1CO	REAL250004696322	0	43	-1.0	-40.25	318.37	4.06	-36.19
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COC(=O)C1CCC(C)N(C(=O)CCC2=N[N-]N=N2)C1C	REAL250004696323	0	41	-1.0	-40.98	316.44	4.49	-36.49
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COC(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)O1	REAL250004696604	1	30	-1.0	-45.82	269.51	2.45	-43.37
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CC1(C2CCN(C(=O)CCC3=N[N-]N=N3)CC2)N=N1	REAL250004696610	0	35	-1.0	-41.99	285.75	-0.91	-42.90
CC1(C2CCN(C(=O)CCC3=NN=N[N-]3)CC2)N=N1	REAL250004696610	1	35	-1.0	-41.98	285.81	-0.89	-42.87
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CC1=NC=CN=C1[C@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004696613	1	33	-1.0	-40.70	284.21	0.42	-40.28
CC1=NC=CN=C1[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004696614	0	33	-1.0	-40.69	284.29	0.40	-40.29
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CC(C)(C)C1(C)CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004696618	1	42	-1.0	-38.19	309.63	3.55	-34.64
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COC(=O)C1CCC(C)N(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696621	0	38	-1.0	-40.05	306.00	4.02	-36.03
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CC(O)(CCNC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004696622	0	32	-1.0	-40.43	283.38	-1.23	-41.66
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CC(C)[C@@H]1COCCN1C(=O)CCC1=N[N-]N=N1	REAL250004696624	0	36	-1.0	-37.85	271.58	2.06	-35.79
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CC(C)(CNC(=O)CCC1=NN=N[N-]1)CC1CC1	REAL250004696795	1	38	-1.0	-38.27	302.33	3.98	-34.29
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COC(=O)[C@H]1[C@H]2C[C@H]2CN1C(=O)CCC1=NN=N[N-]1	REAL250004696799	1	33	-1.0	-47.10	280.99	4.61	-42.49
COC(=O)C[C@H](NC(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004696800	0	35	-1.0	-45.89	297.48	3.00	-42.89
COC(=O)C[C@H](NC(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004696800	1	35	-1.0	-45.92	297.53	3.02	-42.90
COC(=O)C[C@H](CC(C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004696801	0	40	-1.0	-45.66	321.27	3.45	-42.21
COC(=O)C[C@H](CC(C)C)NC(=O)CCC1=NN=N[N-]1	REAL250004696801	1	40	-1.0	-45.70	321.33	3.46	-42.24
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COC(=O)C[C@@H](CC(C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004696803	0	40	-1.0	-45.65	321.27	3.45	-42.20
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CCN1C=C(NC(=O)CCC2=N[N-]N=N2)C(C(N)=O)=N1	REAL250004696828	1	33	-1.0	-42.74	289.92	-1.83	-44.57
CC1=C(NC(=O)CCC2=N[N-]N=N2)C2=CC=NC=C2C=C1	REAL250004696829	0	34	-1.0	-41.78	289.39	3.99	-37.79
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COC(=O)C1=CN(C)N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004696830	0	32	-1.0	-49.01	289.79	2.33	-46.68
COC(=O)C1=CN(C)N=C1NC(=O)CCC1=N[N-]N=N1	REAL250004696830	1	32	-1.0	-49.07	289.73	2.31	-46.76
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C[C@H](O)C1CN(C(=O)CCC2=NN=N[N-]2)CCO1	REAL250004696832	1	34	-1.0	-40.55	277.49	-0.94	-41.49
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CC(C)(NC(=O)CCC1=N[N-]N=N1)C1=CC=C(O)C=C1	REAL250004696840	0	36	-1.0	-40.27	294.88	1.13	-39.14
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CC(C)(C)OC(=O)C1(NC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004696842	1	41	-1.0	-40.60	327.12	4.57	-36.03
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COC1=CC=C(C(CF)NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004696845	0	36	-1.0	-42.68	308.19	2.95	-39.73
COC1=CC=C(C(CF)NC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004696845	1	36	-1.0	-42.70	308.24	2.97	-39.73
CCCN1C=CC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004696846	0	35	-1.0	-42.78	303.49	2.01	-40.77
CCCN1C=CC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004696846	1	35	-1.0	-42.83	303.55	2.02	-40.81
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COC(=O)[C@H]1[C@H]2CC[C@H]2CN1C(=O)CCC1=N[N-]N=N1	REAL250004696848	0	36	-1.0	-45.87	296.42	4.01	-41.86
COC(=O)[C@H]1[C@H]2CC[C@H]2CN1C(=O)CCC1=NN=N[N-]1	REAL250004696848	1	36	-1.0	-45.86	296.48	4.02	-41.84
CN1C=C(C2CC(=O)NN2C(=O)CCC2=NN=N[N-]2)C=N1	REAL250004696849	0	34	-1.0	-46.26	300.34	0.74	-45.52
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CCN1CC(C)(CNC(=O)CCC2=N[N-]N=N2)C1=O	REAL250004696851	0	36	-1.0	-46.23	305.27	1.24	-44.99
CCN1CC(C)(CNC(=O)CCC2=NN=N[N-]2)C1=O	REAL250004696851	1	36	-1.0	-46.22	305.33	1.26	-44.96
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O=C(CCC1=N[N-]N=N1)N1CC2(C1)OC(=O)NC21CCC1	REAL250004696859	0	36	-1.0	-49.36	297.76	-0.22	-49.58
O=C(CCC1=NN=N[N-]1)N1CC2(C1)OC(=O)NC21CCC1	REAL250004696859	1	36	-1.0	-49.35	297.82	-0.21	-49.56
O=C(CCC1=N[N-]N=N1)NC1CCCC12CCCC2	REAL250004696860	0	39	-1.0	-39.33	298.81	4.92	-34.41
O=C(CCC1=NN=N[N-]1)NC1CCCC12CCCC2	REAL250004696860	1	39	-1.0	-39.31	298.87	4.94	-34.37
CCCC1=NC(NC(=O)CCC2=N[N-]N=N2)=CS1	REAL250004696861	0	31	-1.0	-43.82	282.83	3.21	-40.61
CCCC1=NC(NC(=O)CCC2=NN=N[N-]2)=CS1	REAL250004696861	1	31	-1.0	-43.80	282.89	3.21	-40.59
CC(CCC1=CC=CC=C1F)NC(=O)CCC1=N[N-]N=N1	REAL250004696862	0	38	-1.0	-41.18	325.90	5.28	-35.90
CC(CCC1=CC=CC=C1F)NC(=O)CCC1=NN=N[N-]1	REAL250004696862	1	38	-1.0	-41.18	325.96	5.29	-35.89
O=C(CCC1=N[N-]N=N1)N1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O	REAL250004696863	0	32	-1.0	-42.13	265.24	-1.83	-43.96
O=C(CCC1=NN=N[N-]1)N1C[C@@H]2C[C@H]1[C@@H](O)[C@H]2O	REAL250004696863	1	32	-1.0	-42.06	265.30	-1.82	-43.88
CC1(NC(=O)CCC2=N[N-]N=N2)CCC(O)CC1	REAL250004696864	0	36	-1.0	-39.37	278.38	0.09	-39.28
CC1(NC(=O)CCC2=NN=N[N-]2)CCC(O)CC1	REAL250004696864	1	36	-1.0	-39.36	278.44	0.11	-39.25
C=C(CNC(=O)CCC1=N[N-]N=N1)C1CCOCC1	REAL250004696865	0	37	-1.0	-40.59	300.02	1.98	-38.61
C=C(CNC(=O)CCC1=NN=N[N-]1)C1CCOCC1	REAL250004696865	1	37	-1.0	-40.57	300.08	2.00	-38.57
CC(C)C1(O)CCC(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004696866	0	42	-1.0	-39.44	311.48	1.47	-37.97
CC(C)C1(O)CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004696866	1	42	-1.0	-39.47	311.54	1.49	-37.98
CC1=COC(C2CCCN2C(=O)CCC2=N[N-]N=N2)=N1	REAL250004696867	0	35	-1.0	-45.70	298.05	1.05	-44.65
CC1=COC(C2CCCN2C(=O)CCC2=NN=N[N-]2)=N1	REAL250004696867	1	35	-1.0	-45.64	298.11	1.07	-44.57
COC(=O)C[C@@H]1C[C@H](F)CN1C(=O)CCC1=N[N-]N=N1	REAL250004696868	0	35	-1.0	-39.42	298.09	3.53	-35.89
COC(=O)C[C@@H]1C[C@H](F)CN1C(=O)CCC1=NN=N[N-]1	REAL250004696868	1	35	-1.0	-39.39	298.15	3.54	-35.85
O=C(CCC1=N[N-]N=N1)N1CC2=CC=CC3=C2C(CCC3)C1	REAL250004696869	0	40	-1.0	-39.96	314.53	6.39	-33.57
O=C(CCC1=NN=N[N-]1)N1CC2=CC=CC3=C2C(CCC3)C1	REAL250004696869	1	40	-1.0	-39.95	314.59	6.41	-33.54
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COC(=O)C(C)C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004696932	1	38	-1.0	-40.68	306.50	4.42	-36.26
COC(=O)CCCCN(C)C(=O)CCC1=N[N-]N=N1	REAL250004696933	0	37	-1.0	-43.32	314.23	4.16	-39.16
COC(=O)CCCCN(C)C(=O)CCC1=NN=N[N-]1	REAL250004696933	1	37	-1.0	-43.33	314.28	4.18	-39.15
CN(CC1=CC(Cl)=CC=N1)C(=O)CCC1=N[N-]N=N1	REAL250004696934	0	31	-1.0	-43.09	287.44	3.49	-39.60
CN(CC1=CC(Cl)=CC=N1)C(=O)CCC1=NN=N[N-]1	REAL250004696934	1	31	-1.0	-43.08	287.49	3.51	-39.57
COC(=O)C[C@@H](O)CNC(=O)CCC1=N[N-]N=N1	REAL250004696935	0	32	-1.0	-44.50	284.17	-1.42	-45.92
COC(=O)C[C@@H](O)CNC(=O)CCC1=NN=N[N-]1	REAL250004696935	1	32	-1.0	-44.52	284.23	-1.41	-45.93
CC(C)(C)OC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696936	0	42	-1.0	-39.11	324.41	3.94	-35.17
CC(C)(C)OC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696936	1	42	-1.0	-39.10	324.46	3.95	-35.15
C[C@H]1[C@@H](N2CCOCC2)CCN1C(=O)CCC1=N[N-]N=N1	REAL250004696937	0	42	-1.0	-40.57	320.00	1.72	-38.85
C[C@H]1[C@@H](N2CCOCC2)CCN1C(=O)CCC1=NN=N[N-]1	REAL250004696937	1	42	-1.0	-40.55	320.05	1.74	-38.81
CC1(C)C2CCC13CCN(C(=O)CCC1=N[N-]N=N1)C3C2	REAL250004696938	0	43	-1.0	-40.37	307.96	6.16	-34.21
CC1(C)C2CCC13CCN(C(=O)CCC1=NN=N[N-]1)C3C2	REAL250004696938	1	43	-1.0	-40.34	308.02	6.17	-34.17
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CN(C(=O)CCC1=N[N-]N=N1)C1(C(=O)OC(C)(C)C)CC1	REAL250004696940	0	41	-1.0	-42.56	332.87	5.40	-37.16
CN(C(=O)CCC1=NN=N[N-]1)C1(C(=O)OC(C)(C)C)CC1	REAL250004696940	1	41	-1.0	-42.57	332.92	5.41	-37.16
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COCC1=NOC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004696942	0	32	-1.0	-40.02	287.43	-0.04	-40.06
COCC1=NOC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004696942	1	32	-1.0	-40.01	287.49	-0.02	-40.03
COC(=O)CC1CC(NC(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004696943	0	41	-1.0	-44.46	334.47	3.62	-40.84
COC(=O)CC1CC(NC(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004696943	1	41	-1.0	-44.46	334.53	3.64	-40.82
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CC1(NC(=O)CCC2=N[N-]N=N2)CS(=O)(=O)C1	REAL250004696946	0	29	-1.0	-45.78	258.01	-2.23	-48.01
CC1(NC(=O)CCC2=NN=N[N-]2)CS(=O)(=O)C1	REAL250004696946	1	29	-1.0	-45.78	258.07	-2.21	-47.99
CC(F)(F)CC1CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696948	0	32	-1.0	-43.64	280.06	3.55	-40.09
CC(F)(F)CC1CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696948	1	32	-1.0	-43.64	280.12	3.56	-40.08
COC(=O)C1=NOC2(CN(C(=O)CCC3=N[N-]N=N3)C2)C1	REAL250004696949	0	34	-1.0	-41.91	306.34	1.42	-40.49
COC(=O)C1=NOC2(CN(C(=O)CCC3=NN=N[N-]3)C2)C1	REAL250004696949	1	34	-1.0	-41.90	306.40	1.43	-40.47
COCC(O)C1(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004696950	0	34	-1.0	-43.71	289.69	-1.74	-45.45
COCC(O)C1(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004696950	1	34	-1.0	-43.70	289.75	-1.73	-45.43
CO[C@@H]1CCCCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004696951	0	39	-1.0	-40.71	302.71	1.90	-38.81
CO[C@@H]1CCCCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004696951	1	39	-1.0	-40.66	302.77	1.91	-38.75
COCC(NC(=O)CCC1=N[N-]N=N1)C1(C)CC1	REAL250004696952	0	36	-1.0	-38.99	289.44	2.15	-36.84
COCC(NC(=O)CCC1=NN=N[N-]1)C1(C)CC1	REAL250004696952	1	36	-1.0	-38.96	289.50	2.17	-36.79
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CO[C@@H]1CCO[C@H](CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004696959	1	37	-1.0	-40.97	305.55	-0.21	-41.18
NC1=C(NC(=O)CCC2=N[N-]N=N2)NC(=O)N=C1	REAL250004696960	0	27	-1.0	-50.06	241.58	-3.37	-53.43
NC1=C(NC(=O)CCC2=NN=N[N-]2)NC(=O)N=C1	REAL250004696960	1	27	-1.0	-50.11	241.63	-3.36	-53.47
CC1=C(S(C)(=O)=NC(=O)CCC2=N[N-]N=N2)C=CO1	REAL250004696961	0	31	-1.0	-50.62	282.50	0.80	-49.82
CC1=C(S(C)(=O)=NC(=O)CCC2=NN=N[N-]2)C=CO1	REAL250004696961	1	31	-1.0	-50.64	282.56	0.81	-49.83
CN1C=CN=C1S(C)(=O)=NC(=O)CCC1=N[N-]N=N1	REAL250004696962	0	31	-1.0	-50.54	282.02	0.12	-50.42
CN1C=CN=C1S(C)(=O)=NC(=O)CCC1=NN=N[N-]1	REAL250004696962	1	31	-1.0	-50.49	282.07	0.14	-50.35
O=C(CCC1=NN=N[N-]1)NC1=NN(C2CCNC2=O)C=C1	REAL250004696964	0	34	-1.0	-47.00	295.15	-0.35	-47.35
O=C(CCC1=N[N-]N=N1)NC1=NN(C2CCNC2=O)C=C1	REAL250004696964	1	34	-1.0	-47.04	295.10	-0.36	-47.40
COC1(C(F)(F)CNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004696965	0	36	-1.0	-38.62	300.83	1.34	-37.28
COC1(C(F)(F)CNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004696965	1	36	-1.0	-38.60	300.89	1.35	-37.25
C=CCCS(C)(=O)=NC(=O)CCC1=N[N-]N=N1	REAL250004696966	0	31	-1.0	-55.16	280.13	1.01	-54.15
C=CCCS(C)(=O)=NC(=O)CCC1=NN=N[N-]1	REAL250004696966	1	31	-1.0	-55.13	280.19	1.02	-54.11
CC(O)(CNC(=O)CCC1=N[N-]N=N1)C1CCCC1	REAL250004696967	0	39	-1.0	-38.58	305.33	0.80	-37.78
CC(O)(CNC(=O)CCC1=NN=N[N-]1)C1CCCC1	REAL250004696967	1	39	-1.0	-38.58	305.39	0.81	-37.77
C#CCOC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696968	0	35	-1.0	-40.47	295.72	3.33	-37.14
C#CCOC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696968	1	35	-1.0	-40.47	295.78	3.35	-37.12
COC(=O)C1=CSC(C)=C1NC(=O)CCC1=N[N-]N=N1	REAL250004696969	0	32	-1.0	-43.79	296.27	3.23	-40.56
COC(=O)C1=CSC(C)=C1NC(=O)CCC1=NN=N[N-]1	REAL250004696969	1	32	-1.0	-43.76	296.33	3.24	-40.52
O=C(CCC1=N[N-]N=N1)NCCN1CCNC1=S	REAL250004696970	0	32	-1.0	-54.00	288.49	0.80	-53.20
O=C(CCC1=NN=N[N-]1)NCCN1CCNC1=S	REAL250004696970	1	32	-1.0	-53.97	288.55	0.82	-53.15
O=C(CCC1=N[N-]N=N1)NCCCCC1=NC=CN1	REAL250004696973	0	35	-1.0	-45.71	301.47	1.71	-44.00
O=C(CCC1=NN=N[N-]1)NCCCCC1=NC=CN1	REAL250004696973	1	35	-1.0	-45.71	301.53	1.72	-43.99
O=C(CCC1=N[N-]N=N1)N1CCCC1C(=O)C1=CC=CC=C1	REAL250004696974	0	38	-1.0	-49.77	319.40	5.66	-44.11
O=C(CCC1=NN=N[N-]1)N1CCCC1C(=O)C1=CC=CC=C1	REAL250004696974	1	38	-1.0	-49.78	319.45	5.68	-44.10
O=C(CCC1=N[N-]N=N1)NCC1=C2CCCC2=NN1	REAL250004696975	0	33	-1.0	-40.53	282.94	0.93	-39.60
O=C(CCC1=NN=N[N-]1)NCC1=C2CCCC2=NN1	REAL250004696975	1	33	-1.0	-40.48	283.00	0.95	-39.53
COC(=O)C1(O)CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004696976	0	36	-1.0	-40.73	298.95	0.75	-39.98
COC(=O)C1(O)CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004696976	1	36	-1.0	-40.78	299.00	0.77	-40.01
O=C(CCC1=N[N-]N=N1)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21	REAL250004696977	0	40	-1.0	-39.82	293.83	1.52	-38.30
O=C(CCC1=NN=N[N-]1)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21	REAL250004696977	1	40	-1.0	-39.83	293.89	1.53	-38.30
O=C(CCC1=N[N-]N=N1)NCC1=CC=C(C2=NNC=N2)C=C1	REAL250004696978	0	35	-1.0	-45.56	312.74	3.57	-41.99
O=C(CCC1=NN=N[N-]1)NCC1=CC=C(C2=NNC=N2)C=C1	REAL250004696978	1	35	-1.0	-45.58	312.79	3.59	-41.99
O=C(CCC1=N[N-]N=N1)N1CCOC(C2=NNC=N2)C1	REAL250004696979	0	33	-1.0	-45.98	282.23	1.10	-44.88
O=C(CCC1=NN=N[N-]1)N1CCOC(C2=NNC=N2)C1	REAL250004696979	1	33	-1.0	-46.02	282.29	1.12	-44.90
CC1=CC=NC(CNC(=O)CCC2=N[N-]N=N2)=C1F	REAL250004696980	0	31	-1.0	-42.32	278.46	1.52	-40.80
CC1=CC=NC(CNC(=O)CCC2=NN=N[N-]2)=C1F	REAL250004696980	1	31	-1.0	-42.29	278.52	1.54	-40.75
CN1N=CC=C1[C@@H]1C[C@H]1CNC(=O)CCC1=N[N-]N=N1	REAL250004696981	0	36	-1.0	-42.99	310.13	2.47	-40.52
CN1N=CC=C1[C@@H]1C[C@H]1CNC(=O)CCC1=NN=N[N-]1	REAL250004696981	1	36	-1.0	-42.94	310.19	2.48	-40.46
CN(C)S(=O)(=NC(=O)CCC1=N[N-]N=N1)N(C)C	REAL250004696982	0	34	-1.0	-49.87	298.08	-0.21	-50.08
CN(C)S(=O)(=NC(=O)CCC1=NN=N[N-]1)N(C)C	REAL250004696982	1	34	-1.0	-49.86	298.14	-0.19	-50.05
CCN1N=C(C(C)(C)C)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004696983	0	41	-1.0	-40.79	335.79	4.60	-36.19
CCN1N=C(C(C)(C)C)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004696983	1	41	-1.0	-40.76	335.73	4.58	-36.18
O=C(CCC1=N[N-]N=N1)NC1CC2CC1CC2(F)F	REAL250004696984	0	33	-1.0	-40.98	275.88	2.95	-38.03
O=C(CCC1=NN=N[N-]1)NC1CC2CC1CC2(F)F	REAL250004696984	1	33	-1.0	-40.98	275.94	2.96	-38.02
NC(=O)NCC(O)CNC(=O)CCC1=N[N-]N=N1	REAL250004696985	0	32	-1.0	-46.01	283.49	-7.25	-53.26
NC(=O)NCC(O)CNC(=O)CCC1=NN=N[N-]1	REAL250004696985	1	32	-1.0	-46.02	283.55	-7.23	-53.25
O=C(CCC1=N[N-]N=N1)NC(CO)CC1CCOC1	REAL250004696986	0	37	-1.0	-40.17	304.01	-1.74	-41.91
O=C(CCC1=NN=N[N-]1)NC(CO)CC1CCOC1	REAL250004696986	1	37	-1.0	-40.21	304.07	-1.73	-41.94
CC(C)N1C=CC(C(C)NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004696987	0	38	-1.0	-42.19	320.22	2.67	-39.52
CC(C)N1C=CC(C(C)NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004696987	1	38	-1.0	-42.19	320.27	2.69	-39.50
COC(C)(CCCNC(=O)CCC1=N[N-]N=N1)OC	REAL250004696988	0	39	-1.0	-40.21	312.04	0.74	-39.47
COC(C)(CCCNC(=O)CCC1=NN=N[N-]1)OC	REAL250004696988	1	39	-1.0	-40.24	312.10	0.76	-39.48
CCOC(OCC)[C@@H](C)NC(=O)CCC1=N[N-]N=N1	REAL250004696989	0	39	-1.0	-41.75	321.43	1.45	-40.30
CCOC(OCC)[C@@H](C)NC(=O)CCC1=NN=N[N-]1	REAL250004696989	1	39	-1.0	-41.71	321.49	1.47	-40.24
C[C@@H]1CN(C)C[C@H](C)N1C(=O)CCC1=N[N-]N=N1	REAL250004696990	1	37	-1.0	-38.39	276.50	1.12	-37.27
C[C@@H]1CN(C)C[C@H](C)N1C(=O)CCC1=NN=N[N-]1	REAL250004696990	1	37	-1.0	-38.43	276.56	1.14	-37.29
O=C(CCC1=N[N-]N=N1)NC1COC2CCCCC12	REAL250004696991	0	37	-1.0	-38.40	290.97	1.98	-36.42
O=C(CCC1=NN=N[N-]1)NC1COC2CCCCC12	REAL250004696991	1	37	-1.0	-38.40	291.03	1.99	-36.41
CC1(C)C(O)CC1CNC(=O)CCC1=N[N-]N=N1	REAL250004696992	0	36	-1.0	-39.96	292.27	-0.53	-40.49
CC1(C)C(O)CC1CNC(=O)CCC1=NN=N[N-]1	REAL250004696992	1	36	-1.0	-39.95	292.33	-0.52	-40.47
CN(C(=O)CCC1=N[N-]N=N1)C1CCSCC1	REAL250004696993	0	33	-1.0	-38.75	274.72	3.92	-34.83
CN(C(=O)CCC1=NN=N[N-]1)C1CCSCC1	REAL250004696993	1	33	-1.0	-38.78	274.78	3.93	-34.85
C=CCSCC(NC(=O)CCC1=N[N-]N=N1)C(=O)OC	REAL250004696994	0	36	-1.0	-43.87	330.76	3.54	-40.33
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COC(C1CC1)C(F)(F)CNC(=O)CCC1=NN=N[N-]1	REAL250004697465	1	36	-1.0	-39.79	310.03	1.90	-37.89
CCC1=NOC(CCNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004697466	0	33	-1.0	-43.65	292.14	-0.32	-43.97
CCC1=NOC(CCNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004697466	1	33	-1.0	-43.63	292.20	-0.31	-43.94
CCCCCCC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004697467	0	47	-1.0	-39.26	360.74	7.18	-32.08
CCCCCCC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004697467	1	47	-1.0	-39.28	360.79	7.20	-32.08
CCCCC1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004697468	0	41	-1.0	-39.31	317.74	5.62	-33.69
CCCCC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004697468	1	41	-1.0	-39.25	317.80	5.63	-33.62
CC1=C(NC(=O)CCC2=N[N-]N=N2)C=NN1C1CCC1	REAL250004697469	0	36	-1.0	-44.16	299.99	3.04	-41.12
CC1=C(NC(=O)CCC2=NN=N[N-]2)C=NN1C1CCC1	REAL250004697469	1	36	-1.0	-44.18	300.05	3.05	-41.13
CC1=NN(C2CCC2)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004697470	0	36	-1.0	-40.55	299.83	2.93	-37.62
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CC(C)C(=O)C1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004697471	0	37	-1.0	-47.20	302.96	4.21	-42.99
CC(C)C(=O)C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004697471	1	37	-1.0	-47.20	303.02	4.22	-42.98
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CN(C)C1(C(N)=O)CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004697481	0	35	-1.0	-41.89	284.80	-2.05	-43.94
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CC1(CO)CC(F)(F)CN1C(=O)CCC1=NN=N[N-]1	REAL250004697575	1	33	-1.0	-39.30	278.39	0.28	-39.02
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COC(=O)CC1(N(C)C(=O)CCC2=N[N-]N=N2)CC1	REAL250004697581	0	35	-1.0	-41.78	293.19	3.73	-38.05
COC(=O)CC1(N(C)C(=O)CCC2=NN=N[N-]2)CC1	REAL250004697581	1	35	-1.0	-41.75	293.25	3.74	-38.01
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CN1N=CC=C1C1=NNN=C1NC(=O)CCC1=NN=N[N-]1	REAL250004697582	1	32	-1.0	-42.62	290.84	0.03	-42.59
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CN1CC2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C2C1=O	REAL250004697588	1	34	-1.0	-47.86	293.82	2.55	-45.31
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CC(C)N(CC(=O)N(C)C)C(=O)CCC1=NN=N[N-]1	REAL250004697593	1	38	-1.0	-46.91	305.67	3.15	-43.76
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CC1=CN=C(N(C)C(=O)CCC2=N[N-]N=N2)S1	REAL250004697594	1	28	-1.0	-44.19	256.11	3.56	-40.63
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COC(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2NC(=O)CCC1=NN=N[N-]1	REAL250004697596	1	39	-1.0	-43.58	308.43	4.07	-39.51
CCOC1=NN(C)C=C1NC(=O)CCC1=NN=N[N-]1	REAL250004697597	0	33	-1.0	-40.26	288.56	-0.78	-41.04
CCOC1=NN(C)C=C1NC(=O)CCC1=N[N-]N=N1	REAL250004697597	1	33	-1.0	-40.22	288.50	-0.80	-41.02
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CC1=CC=C2CCCCN(C(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004697599	1	39	-1.0	-41.27	313.49	6.93	-34.34
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COCCOCCONC(=O)CCC1=N[N-]N=N1	REAL250004697600	1	34	-1.0	-45.21	300.15	0.39	-44.82
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CC1(C)CC(CO)(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004697635	1	39	-1.0	-40.92	309.01	-0.01	-40.93
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CC1=C(C2=CC(NC(=O)CCC3=NN=N[N-]3)=NO2)C=CO1	REAL250004697639	0	32	-1.0	-40.24	290.36	3.61	-36.63
CC1=C(C2=CC(NC(=O)CCC3=N[N-]N=N3)=NO2)C=CO1	REAL250004697639	1	32	-1.0	-40.27	290.31	3.59	-36.68
COC(=O)CCN(OC)C(=O)CCC1=N[N-]N=N1	REAL250004697640	0	32	-1.0	-39.59	283.87	2.29	-37.30
COC(=O)CCN(OC)C(=O)CCC1=NN=N[N-]1	REAL250004697640	1	32	-1.0	-39.60	283.93	2.30	-37.30
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O=C(CCC1=NN=N[N-]1)NC1=NNC(CC2=CC=CC=C2)=C1	REAL250004697643	1	36	-1.0	-42.02	313.96	4.33	-37.69
CC(C)(C)C1=CC=CN=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004697644	0	40	-1.0	-40.91	314.92	3.42	-37.49
CC(C)(C)C1=CC=CN=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004697644	1	40	-1.0	-40.94	314.98	3.43	-37.51
NS(=O)(=O)NCCCNC(=O)CCC1=N[N-]N=N1	REAL250004697645	0	32	-1.0	-48.12	291.10	-6.02	-54.14
NS(=O)(=O)NCCCNC(=O)CCC1=NN=N[N-]1	REAL250004697645	1	32	-1.0	-48.17	291.15	-6.00	-54.17
CCC(O)[C@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004697646	0	36	-1.0	-43.81	287.00	1.23	-42.58
CCC(O)[C@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004697646	1	36	-1.0	-43.82	287.06	1.25	-42.57
CCC(O)[C@@H]1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004697647	0	36	-1.0	-42.66	285.48	1.65	-41.01
CCC(O)[C@@H]1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004697647	1	36	-1.0	-42.67	285.54	1.67	-41.00
CN1N=C(CNC(=O)CCC2=N[N-]N=N2)C=C1Cl	REAL250004697648	0	29	-1.0	-40.17	276.61	0.73	-39.44
CN1N=C(CNC(=O)CCC2=NN=N[N-]2)C=C1Cl	REAL250004697648	1	29	-1.0	-40.20	276.67	0.74	-39.46
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CC1=CC=C(OCCN(C)C(=O)CCC2=N[N-]N=N2)C=C1	REAL250004697651	0	39	-1.0	-40.62	324.75	5.17	-35.45
CC1=CC=C(OCCN(C)C(=O)CCC2=NN=N[N-]2)C=C1	REAL250004697651	1	39	-1.0	-40.62	324.81	5.18	-35.44
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CCCC1=CC=C(NNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004697653	0	37	-1.0	-38.32	312.79	4.42	-33.90
CCCC1=CC=C(NNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004697653	1	37	-1.0	-38.30	312.85	4.43	-33.87
CC1=CC=C([N+](=O)[O-])C(NNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004697654	0	32	-1.0	-45.45	291.37	2.84	-42.61
CC1=CC=C([N+](=O)[O-])C(NNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004697654	1	32	-1.0	-45.48	291.43	2.86	-42.62
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CC1(C)CC(NC(=O)CCC2=N[N-]N=N2)CC(C)(C)O1	REAL250004697656	0	42	-1.0	-38.99	325.79	2.65	-36.34
CC1(C)CC(NC(=O)CCC2=NN=N[N-]2)CC(C)(C)O1	REAL250004697656	1	42	-1.0	-38.98	325.85	2.67	-36.31
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CC(NC(=O)CCC1=NN=N[N-]1)C12CCC(CC1)C2	REAL250004697658	1	39	-1.0	-38.59	301.31	3.94	-34.65
C#CC(CNC(=O)CCC1=N[N-]N=N1)CC(C)(C)C	REAL250004697659	0	39	-1.0	-38.93	315.62	3.87	-35.06
C#CC(CNC(=O)CCC1=NN=N[N-]1)CC(C)(C)C	REAL250004697659	1	39	-1.0	-38.96	315.68	3.88	-35.08
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CC1=CC=C(O)C2=C1CCCN2C(=O)CCC1=N[N-]N=N1	REAL250004697704	0	37	-1.0	-41.74	292.21	4.71	-37.03
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CN(C)C1=CC=C(CCNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004697706	0	39	-1.0	-43.68	328.29	3.19	-40.49
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CN(C(=O)CCC1=NN=N[N-]1)C1=CC=C(C#N)C=N1	REAL250004697708	0	29	-1.0	-45.03	262.80	4.22	-40.81
CN(C(=O)CCC1=N[N-]N=N1)C1=CC=C(C#N)C=N1	REAL250004697708	1	29	-1.0	-45.01	262.74	4.21	-40.80
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COC(C)C1=CC=C(NC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004697723	0	36	-1.0	-39.81	305.59	3.11	-36.70
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CC(C)(O)COCCNC(=O)CCC1=N[N-]N=N1	REAL250004697724	0	36	-1.0	-42.98	304.83	-1.82	-44.80
CC(C)(O)COCCNC(=O)CCC1=NN=N[N-]1	REAL250004697724	1	36	-1.0	-42.99	304.88	-1.81	-44.80
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CC(C)(C)[C@H]1C[C@@H](CO)CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004697749	1	45	-1.0	-42.55	336.04	2.08	-40.47
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COCC(=O)NCCCNC(=O)CCC1=N[N-]N=N1	REAL250004697759	0	36	-1.0	-49.31	312.99	-1.02	-50.33
COCC(=O)NCCCNC(=O)CCC1=NN=N[N-]1	REAL250004697759	1	36	-1.0	-49.28	313.05	-1.01	-50.29
CC1CC(C)N(C(=O)CCC2=N[N-]N=N2)C(C)C1	REAL250004697760	0	38	-1.0	-38.65	286.68	4.63	-34.02
CC1CC(C)N(C(=O)CCC2=NN=N[N-]2)C(C)C1	REAL250004697760	1	38	-1.0	-38.63	286.74	4.65	-33.98
CC1=CC(CNC(=O)CCC2=NN=N[N-]2)=CN=C1Cl	REAL250004697761	0	31	-1.0	-40.13	288.14	1.94	-38.19
CC1=CC(CNC(=O)CCC2=N[N-]N=N2)=CN=C1Cl	REAL250004697761	1	31	-1.0	-40.10	288.09	1.92	-38.18
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O=C(CCC1=N[N-]N=N1)NCC1=C(F)C2=CC=CC=C2C=C1	REAL250004697769	0	35	-1.0	-42.28	308.27	4.95	-37.33
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COC1=CC=C(F)C=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004697770	0	33	-1.0	-40.71	292.42	2.10	-38.61
COC1=CC=C(F)C=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004697770	1	33	-1.0	-40.72	292.48	2.12	-38.60
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CN1CCCC2=CC=CC(NC(=O)CCC3=N[N-]N=N3)=C21	REAL250004697772	0	38	-1.0	-42.35	301.50	3.73	-38.62
CN1CCCC2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C21	REAL250004697772	1	38	-1.0	-42.35	301.56	3.74	-38.61
CO[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)CC[C@H]1F	REAL250004697773	0	33	-1.0	-39.46	274.40	1.93	-37.53
CO[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)CC[C@H]1F	REAL250004697773	1	33	-1.0	-39.46	274.46	1.95	-37.51
C[C@@]12CSC[C@]1(C)CN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004697774	0	37	-1.0	-40.60	296.50	4.24	-36.36
C[C@@]12CSC[C@]1(C)CN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004697774	1	37	-1.0	-40.58	296.56	4.25	-36.33
CC1CCCC(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004697775	0	41	-1.0	-38.18	311.81	4.20	-33.98
CC1CCCC(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004697775	1	41	-1.0	-38.16	311.87	4.22	-33.94
CCOC(=O)CC1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004697776	0	41	-1.0	-43.34	322.16	5.81	-37.53
CCOC(=O)CC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004697776	1	41	-1.0	-43.28	322.22	5.82	-37.46
CCOC(=O)C(CCCOC)NC(=O)CCC1=N[N-]N=N1	REAL250004697777	0	41	-1.0	-44.88	349.87	2.42	-42.46
CCOC(=O)C(CCCOC)NC(=O)CCC1=NN=N[N-]1	REAL250004697777	1	41	-1.0	-44.87	349.92	2.44	-42.43
COC1CC(CNC(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004697778	0	39	-1.0	-39.17	314.33	1.84	-37.33
COC1CC(CNC(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004697778	1	39	-1.0	-39.22	314.39	1.86	-37.36
CC1(C)CCCC(CNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004697779	0	44	-1.0	-38.18	320.59	4.40	-33.78
CC1(C)CCCC(CNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004697779	1	44	-1.0	-38.17	320.65	4.41	-33.76
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CC(C)CN1C=C(CNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004697781	0	38	-1.0	-41.17	318.87	2.96	-38.21
CC(C)CN1C=C(CNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004697781	1	38	-1.0	-41.18	318.81	2.94	-38.24
C[C@@H]1CN(CCO)[C@@H](C)CN1C(=O)CCC1=N[N-]N=N1	REAL250004697782	1	41	-1.0	-39.94	311.54	-1.15	-41.09
C[C@@H]1CN(CCO)[C@@H](C)CN1C(=O)CCC1=NN=N[N-]1	REAL250004697782	1	41	-1.0	-39.94	311.60	-1.13	-41.07
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COC(=O)C1=CC2(CN(C(=O)CCC3=N[N-]N=N3)C2)OC1	REAL250004697785	0	35	-1.0	-42.86	310.91	1.89	-40.97
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CC(O)[C@]1(C)CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004697813	0	36	-1.0	-42.30	280.84	1.45	-40.85
CC(O)[C@]1(C)CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004697813	1	36	-1.0	-42.28	280.90	1.47	-40.81
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CNS(=O)(=O)NCCCNC(=O)CCC1=N[N-]N=N1	REAL250004697815	0	35	-1.0	-46.90	313.51	-4.80	-51.70
CNS(=O)(=O)NCCCNC(=O)CCC1=NN=N[N-]1	REAL250004697815	1	35	-1.0	-46.97	313.57	-4.78	-51.75
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CC1C2=CC=CN=C2CCN1C(=O)CCC1=N[N-]N=N1	REAL250004697817	0	35	-1.0	-40.83	280.36	3.67	-37.16
CC1C2=CC=CN=C2CCN1C(=O)CCC1=NN=N[N-]1	REAL250004697817	1	35	-1.0	-40.85	280.41	3.68	-37.17
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CC1CCC2CCCN(C(=O)CCC3=N[N-]N=N3)C2C1	REAL250004697820	0	42	-1.0	-39.36	304.98	5.48	-33.88
CC1CCC2CCCN(C(=O)CCC3=NN=N[N-]3)C2C1	REAL250004697820	1	42	-1.0	-39.36	305.04	5.49	-33.87
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CCOCC(NC(=O)CCC1=N[N-]N=N1)C(=O)OCC	REAL250004697822	0	38	-1.0	-40.23	328.42	1.67	-38.56
CCOCC(NC(=O)CCC1=NN=N[N-]1)C(=O)OCC	REAL250004697822	1	38	-1.0	-40.25	328.48	1.68	-38.57
CN1C=CC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C21	REAL250004697823	0	33	-1.0	-45.48	285.44	4.34	-41.14
CN1C=CC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C21	REAL250004697823	1	33	-1.0	-45.46	285.50	4.36	-41.10
CC1CCC2CCCCC2N1C(=O)CCC1=N[N-]N=N1	REAL250004697824	0	42	-1.0	-39.18	301.26	5.32	-33.86
CC1CCC2CCCCC2N1C(=O)CCC1=NN=N[N-]1	REAL250004697824	1	42	-1.0	-39.18	301.32	5.34	-33.84
CC12CC(NC(=O)CCC3=N[N-]N=N3)(CO1)CCC2	REAL250004697825	0	37	-1.0	-40.44	286.60	1.39	-39.05
CC12CC(NC(=O)CCC3=NN=N[N-]3)(CO1)CCC2	REAL250004697825	1	37	-1.0	-40.37	286.65	1.41	-38.96
COCCCC(NC(=O)CCC1=N[N-]N=N1)C(=O)N(C)C	REAL250004697826	0	42	-1.0	-47.54	346.66	0.75	-46.79
COCCCC(NC(=O)CCC1=NN=N[N-]1)C(=O)N(C)C	REAL250004697826	1	42	-1.0	-47.56	346.71	0.77	-46.79
C[C@@H]1CN(CCNC(=O)CCC2=N[N-]N=N2)C[C@H](C)O1	REAL250004697828	0	41	-1.0	-40.02	328.41	-0.35	-40.37
C[C@@H]1CN(CCNC(=O)CCC2=NN=N[N-]2)C[C@H](C)O1	REAL250004697828	1	41	-1.0	-40.03	328.47	-0.33	-40.36
CCOC(=O)C(F)(F)CNC(=O)CCC1=N[N-]N=N1	REAL250004697829	0	31	-1.0	-39.30	287.10	1.60	-37.70
CCOC(=O)C(F)(F)CNC(=O)CCC1=NN=N[N-]1	REAL250004697829	1	31	-1.0	-39.23	287.16	1.61	-37.62
COC(=O)C(CC(C)(C)C)NC(=O)CCC1=N[N-]N=N1	REAL250004697830	0	40	-1.0	-42.87	323.61	4.13	-38.74
COC(=O)C(CC(C)(C)C)NC(=O)CCC1=NN=N[N-]1	REAL250004697830	1	40	-1.0	-42.88	323.67	4.14	-38.74
O=C(CCC1=N[N-]N=N1)NC1CC2(CC(CO)C2)C1	REAL250004697831	0	37	-1.0	-40.67	305.68	0.25	-40.42
O=C(CCC1=NN=N[N-]1)NC1CC2(CC(CO)C2)C1	REAL250004697831	1	37	-1.0	-40.74	305.74	0.28	-40.46
O=C(CCC1=N[N-]N=N1)NCCCC1=CC=NC=C1	REAL250004697832	0	34	-1.0	-41.54	295.46	2.48	-39.06
O=C(CCC1=NN=N[N-]1)NCCCC1=CC=NC=C1	REAL250004697832	1	34	-1.0	-41.54	295.52	2.49	-39.05
O=C(CCC1=N[N-]N=N1)NCCNS(=O)(=O)C1CC1	REAL250004697833	0	34	-1.0	-46.66	307.13	-2.41	-49.07
O=C(CCC1=NN=N[N-]1)NCCNS(=O)(=O)C1CC1	REAL250004697833	1	34	-1.0	-46.66	307.18	-2.40	-49.06
CO[C@@H]1COCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004697834	0	34	-1.0	-40.12	283.39	-0.98	-41.10
CO[C@@H]1COCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004697834	1	34	-1.0	-40.09	283.44	-0.96	-41.05
CC1=NN(C2=CC=CN=C2)N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004697835	0	34	-1.0	-48.40	305.03	2.29	-46.11
CC1=NN(C2=CC=CN=C2)N=C1NC(=O)CCC1=N[N-]N=N1	REAL250004697835	1	34	-1.0	-48.35	304.97	2.27	-46.08
C[C@H](O)C1=NNC(CNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004697836	0	32	-1.0	-43.46	286.72	-3.22	-46.68
C[C@H](O)C1=NNC(CNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004697836	1	32	-1.0	-43.47	286.78	-3.21	-46.68
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CC1=C(C)SC(NNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004697838	0	30	-1.0	-39.70	275.33	1.62	-38.08
CC1=C(C)SC(NNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004697838	1	30	-1.0	-39.69	275.39	1.64	-38.05
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COC1=CC(F)=C(NC(=O)CCC2=N[N-]N=N2)C=C1Cl	REAL250004697841	0	30	-1.0	-39.51	282.93	2.53	-36.98
COC1=CC(F)=C(NC(=O)CCC2=NN=N[N-]2)C=C1Cl	REAL250004697841	1	30	-1.0	-39.56	282.98	2.55	-37.01
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CC12CC(NC(=O)CCC3=N[N-]N=N3)(C1)C1(COC1)O2	REAL250004697843	0	36	-1.0	-38.61	295.50	-0.69	-39.30
CC12CC(NC(=O)CCC3=NN=N[N-]3)(C1)C1(COC1)O2	REAL250004697843	1	36	-1.0	-38.61	295.55	-0.68	-39.29
COC1=CC(F)=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004697844	0	33	-1.0	-40.16	292.43	2.09	-38.07
COC1=CC(F)=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004697844	1	33	-1.0	-40.18	292.49	2.11	-38.07
CC1=CC(NC(=O)CCC2=N[N-]N=N2)=C(OC2CC2)C=N1	REAL250004697845	0	36	-1.0	-40.07	308.07	2.45	-37.62
CC1=CC(NC(=O)CCC2=NN=N[N-]2)=C(OC2CC2)C=N1	REAL250004697845	1	36	-1.0	-40.10	308.13	2.47	-37.63
CC1NC(=O)OC12CN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004697846	0	32	-1.0	-51.21	275.17	-1.18	-52.39
CC1NC(=O)OC12CN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004697846	1	32	-1.0	-51.18	275.23	-1.16	-52.34
C#C[C@H]1CCC[C@@H](CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004697848	0	37	-1.0	-39.93	306.26	4.20	-35.73
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O=C(CCC1=NN=N[N-]1)NCCN1N=NC2=CC=CC=C21	REAL250004697910	0	34	-1.0	-46.78	302.10	1.38	-45.40
O=C(CCC1=N[N-]N=N1)NCCN1N=NC2=CC=CC=C21	REAL250004697910	1	34	-1.0	-46.79	302.04	1.36	-45.43
CC1(C)NC(=O)N(CCNC(=O)CCC2=N[N-]N=N2)C1=O	REAL250004697911	0	37	-1.0	-46.41	321.01	-0.99	-47.40
CC1(C)NC(=O)N(CCNC(=O)CCC2=NN=N[N-]2)C1=O	REAL250004697911	1	37	-1.0	-46.44	321.07	-0.97	-47.41
CC(F)(F)C1CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004697912	0	35	-1.0	-38.12	284.57	4.15	-33.97
CC(F)(F)C1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004697912	1	35	-1.0	-38.13	284.63	4.17	-33.96
O=C(CCC1=N[N-]N=N1)N1CCC(CCCF)CC1	REAL250004697913	0	38	-1.0	-40.38	302.48	5.00	-35.38
O=C(CCC1=NN=N[N-]1)N1CCC(CCCF)CC1	REAL250004697913	1	38	-1.0	-40.37	302.54	5.02	-35.35
COC1(C(N)=O)CN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004697914	0	31	-1.0	-43.02	271.69	-3.28	-46.30
COC1(C(N)=O)CN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004697914	1	31	-1.0	-43.04	271.74	-3.26	-46.30
O=C(CCC1=N[N-]N=N1)N1CC(C2=NOCC2)C1	REAL250004697915	0	31	-1.0	-44.22	270.66	1.60	-42.62
O=C(CCC1=NN=N[N-]1)N1CC(C2=NOCC2)C1	REAL250004697915	1	31	-1.0	-44.23	270.72	1.61	-42.62
O=C(CCC1=N[N-]N=N1)NCC1=COC2=CC=C(F)C=C12	REAL250004697916	0	32	-1.0	-41.92	291.92	3.13	-38.79
O=C(CCC1=NN=N[N-]1)NCC1=COC2=CC=C(F)C=C12	REAL250004697916	1	32	-1.0	-41.90	291.98	3.14	-38.76
C[C@@H]1C[C@@H](CNC(=O)CCC2=N[N-]N=N2)CCS1	REAL250004697917	0	36	-1.0	-39.18	294.07	3.34	-35.84
C[C@@H]1C[C@@H](CNC(=O)CCC2=NN=N[N-]2)CCS1	REAL250004697917	1	36	-1.0	-39.17	294.13	3.35	-35.82
COC1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C(C)=N1	REAL250004697918	0	35	-1.0	-40.14	302.15	-0.13	-40.27
COC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C(C)=N1	REAL250004697918	1	35	-1.0	-40.15	302.21	-0.11	-40.26
CC1=NN(C)C(NNC(=O)CCC2=N[N-]N=N2)=N1	REAL250004697919	0	30	-1.0	-40.71	269.23	2.83	-37.88
CC1=NN(C)C(NNC(=O)CCC2=NN=N[N-]2)=N1	REAL250004697919	1	30	-1.0	-40.73	269.28	2.84	-37.89
CC(C)NC(=O)C1(NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004697920	0	36	-1.0	-47.61	309.24	0.12	-47.49
CC(C)NC(=O)C1(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004697920	1	36	-1.0	-47.63	309.30	0.14	-47.49
CCCSC1=CC=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004697921	0	36	-1.0	-43.01	314.94	5.23	-37.78
CCCSC1=CC=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004697921	1	36	-1.0	-43.01	315.00	5.24	-37.77
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O=C(CCC1=NN=N[N-]1)NCC1(CC2CC2)CCCC1	REAL250004697922	1	42	-1.0	-38.26	325.09	5.34	-32.92
CCC(C)C1=CC=C(CNC(=O)CCC2=N[N-]N=N2)C=C1	REAL250004697923	0	41	-1.0	-38.63	336.26	5.29	-33.34
CCC(C)C1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C=C1	REAL250004697923	1	41	-1.0	-38.64	336.32	5.30	-33.34
CC1=CN2CCN(C(=O)CCC3=N[N-]N=N3)CC2=N1	REAL250004697924	0	33	-1.0	-43.18	276.39	3.42	-39.76
CC1=CN2CCN(C(=O)CCC3=NN=N[N-]3)CC2=N1	REAL250004697924	1	33	-1.0	-43.21	276.45	3.44	-39.77
COC1=CC=CC(CCNC(=O)CCC2=N[N-]N=N2)=C1F	REAL250004697925	0	36	-1.0	-45.11	313.86	2.82	-42.29
COC1=CC=CC(CCNC(=O)CCC2=NN=N[N-]2)=C1F	REAL250004697925	1	36	-1.0	-45.07	313.91	2.83	-42.24
O=C(CCC1=N[N-]N=N1)NC[C@@H]1CCC[C@H](CF)C1	REAL250004697926	0	38	-1.0	-39.40	306.60	3.84	-35.56
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CNC(=O)NCCCNC(=O)CCC1=N[N-]N=N1	REAL250004697927	0	34	-1.0	-47.42	294.83	-2.55	-49.97
CNC(=O)NCCCNC(=O)CCC1=NN=N[N-]1	REAL250004697927	1	34	-1.0	-47.39	294.89	-2.53	-49.92
CC1(C(F)(F)F)CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004697928	0	35	-1.0	-38.53	286.74	4.42	-34.11
CC1(C(F)(F)F)CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004697928	1	35	-1.0	-38.59	286.80	4.43	-34.16
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O=C(CCC1=NN=N[N-]1)N1CCCCC1CN1C=CN=N1	REAL250004697931	0	38	-1.0	-40.21	305.22	3.30	-36.91
O=C(CCC1=N[N-]N=N1)N1CCCCC1CN1C=CN=N1	REAL250004697931	1	38	-1.0	-40.20	305.16	3.29	-36.91
CCC1=NC=C(CNC(=O)CCC2=N[N-]N=N2)S1	REAL250004697932	0	31	-1.0	-39.52	285.77	1.40	-38.12
CCC1=NC=C(CNC(=O)CCC2=NN=N[N-]2)S1	REAL250004697932	1	31	-1.0	-39.49	285.83	1.42	-38.07
O=C(CCC1=N[N-]N=N1)NCC1CC2(C1)CC(F)(F)C2	REAL250004697933	0	36	-1.0	-40.84	308.02	3.79	-37.05
O=C(CCC1=NN=N[N-]1)NCC1CC2(C1)CC(F)(F)C2	REAL250004697933	1	36	-1.0	-40.83	308.08	3.81	-37.02
O=C(CCC1=N[N-]N=N1)NCCNC(=O)N1CCOCC1	REAL250004697934	0	39	-1.0	-44.72	322.95	-1.46	-46.18
O=C(CCC1=NN=N[N-]1)NCCNC(=O)N1CCOCC1	REAL250004697934	1	39	-1.0	-44.72	323.01	-1.45	-46.17
O=C(CCC1=N[N-]N=N1)NC1=CC2=CC(O)=CC=C2C=C1	REAL250004697935	0	33	-1.0	-44.70	289.01	2.00	-42.70
O=C(CCC1=NN=N[N-]1)NC1=CC2=CC(O)=CC=C2C=C1	REAL250004697935	1	33	-1.0	-44.72	289.06	2.01	-42.71
CC(C)(C)O[C@@H]1CCCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004697936	0	45	-1.0	-40.71	342.99	3.56	-37.15
CC(C)(C)O[C@@H]1CCCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004697936	1	45	-1.0	-40.69	343.03	3.57	-37.12
CC(C)(C)O[C@H]1CCCC[C@@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004697937	0	45	-1.0	-40.66	342.97	3.56	-37.10
CC(C)(C)O[C@H]1CCCC[C@@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004697937	1	45	-1.0	-40.66	343.03	3.57	-37.09
CC1=NC(C)=C(CNC(=O)CCC2=N[N-]N=N2)N=C1C	REAL250004697938	0	36	-1.0	-41.71	303.46	0.61	-41.10
CC1=NC(C)=C(CNC(=O)CCC2=NN=N[N-]2)N=C1C	REAL250004697938	1	36	-1.0	-41.75	303.51	0.62	-41.13
COC(=O)C1CCN(C(=O)CCC2=N[N-]N=N2)C1(C)C	REAL250004697939	0	38	-1.0	-42.15	306.67	3.90	-38.25
COC(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)C1(C)C	REAL250004697939	1	38	-1.0	-42.12	306.72	3.91	-38.21
O=C(CCC1=N[N-]N=N1)NCC1COCC2=CC=CC=C21	REAL250004697940	0	37	-1.0	-40.68	305.32	2.64	-38.04
O=C(CCC1=NN=N[N-]1)NCC1COCC2=CC=CC=C21	REAL250004697940	1	37	-1.0	-40.68	305.37	2.65	-38.03
O=C(CCC1=N[N-]N=N1)NC1=CC=CC(C(F)F)=C1	REAL250004697941	0	29	-1.0	-40.32	263.96	3.44	-36.88
O=C(CCC1=NN=N[N-]1)NC1=CC=CC(C(F)F)=C1	REAL250004697941	1	29	-1.0	-40.33	264.02	3.45	-36.88
COC1=C(F)C=CC(NC(=O)CCC2=N[N-]N=N2)=C1F	REAL250004697942	0	30	-1.0	-38.15	276.89	2.17	-35.98
COC1=C(F)C=CC(NC(=O)CCC2=NN=N[N-]2)=C1F	REAL250004697942	1	30	-1.0	-38.14	276.95	2.18	-35.96
CN1CC2CCCC(CC1=O)N2C(=O)CCC1=N[N-]N=N1	REAL250004697943	0	40	-1.0	-40.45	295.37	3.61	-36.84
CN1CC2CCCC(CC1=O)N2C(=O)CCC1=NN=N[N-]1	REAL250004697943	1	40	-1.0	-40.48	295.43	3.62	-36.86
O=C(CCC1=N[N-]N=N1)N[C@@H]1C[C@@H]2CC[C@@]1(CO)C2	REAL250004697945	0	37	-1.0	-40.11	291.39	0.58	-39.53
O=C(CCC1=NN=N[N-]1)N[C@@H]1C[C@@H]2CC[C@@]1(CO)C2	REAL250004697945	1	37	-1.0	-40.11	291.45	0.59	-39.52
CCC1(CNC(=O)CCC2=N[N-]N=N2)CCCCCC1	REAL250004697946	0	44	-1.0	-38.20	311.70	5.03	-33.17
CCC1(CNC(=O)CCC2=NN=N[N-]2)CCCCCC1	REAL250004697946	1	44	-1.0	-38.18	311.75	5.04	-33.14
O=C(CCC1=N[N-]N=N1)NCC1=NOC(C2CCCC2)=C1	REAL250004697947	0	38	-1.0	-40.58	320.02	3.50	-37.08
O=C(CCC1=NN=N[N-]1)NCC1=NOC(C2CCCC2)=C1	REAL250004697947	1	38	-1.0	-40.57	320.08	3.51	-37.06
O=C(CCC1=N[N-]N=N1)NCC1=CC(Cl)=CS1	REAL250004697948	0	26	-1.0	-37.95	264.69	2.30	-35.65
O=C(CCC1=NN=N[N-]1)NCC1=CC(Cl)=CS1	REAL250004697948	1	26	-1.0	-37.95	264.75	2.32	-35.63
O=C(CCC1=N[N-]N=N1)NC(CC1CC1)C1=CC=CC=N1	REAL250004697949	0	38	-1.0	-40.84	321.00	4.63	-36.21
O=C(CCC1=NN=N[N-]1)NC(CC1CC1)C1=CC=CC=N1	REAL250004697949	1	38	-1.0	-40.83	321.06	4.65	-36.18
NC(=O)C1CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004697950	0	33	-1.0	-46.31	271.06	-0.50	-46.81
NC(=O)C1CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004697950	1	33	-1.0	-46.28	271.12	-0.48	-46.76
O=C(CCC1=N[N-]N=N1)N1CCCC(C(F)(F)F)CC1	REAL250004697951	0	35	-1.0	-41.27	287.31	4.73	-36.54
O=C(CCC1=NN=N[N-]1)N1CCCC(C(F)(F)F)CC1	REAL250004697951	1	35	-1.0	-41.27	287.37	4.75	-36.52
CC1=NOC(C)(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004697952	0	33	-1.0	-44.13	281.49	0.83	-43.30
CC1=NOC(C)(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004697952	1	33	-1.0	-44.14	281.55	0.84	-43.30
CC1(C)C(O)C(C)(C)C1NC(=O)CCC1=N[N-]N=N1	REAL250004697953	0	39	-1.0	-39.56	301.87	0.54	-39.02
CC1(C)C(O)C(C)(C)C1NC(=O)CCC1=NN=N[N-]1	REAL250004697953	1	39	-1.0	-39.55	301.93	0.56	-38.99
CC1=NN(C)C=C1C(=O)CNC(=O)CCC1=N[N-]N=N1	REAL250004697954	0	34	-1.0	-44.97	300.30	1.09	-43.88
CC1=NN(C)C=C1C(=O)CNC(=O)CCC1=NN=N[N-]1	REAL250004697954	1	34	-1.0	-45.00	300.36	1.11	-43.89
CCC(O)CN(C(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004697955	0	36	-1.0	-41.79	292.76	1.73	-40.06
CCC(O)CN(C(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004697955	1	36	-1.0	-41.82	292.82	1.74	-40.08
CN1C=NC2=CC(NC(=O)CCC3=NN=N[N-]3)=CC=C2C1=O	REAL250004697956	0	34	-1.0	-47.83	297.69	3.30	-44.53
CN1C=NC2=CC(NC(=O)CCC3=N[N-]N=N3)=CC=C2C1=O	REAL250004697956	1	34	-1.0	-47.88	297.64	3.29	-44.59
CC1=CC2=CC=CC(NC(=O)CCC3=N[N-]N=N3)=C2C=N1	REAL250004697957	0	34	-1.0	-41.37	291.63	3.83	-37.54
CC1=CC2=CC=CC(NC(=O)CCC3=NN=N[N-]3)=C2C=N1	REAL250004697957	1	34	-1.0	-41.40	291.69	3.84	-37.56
O=C(CCC1=N[N-]N=N1)NC1=CNN=C1C1=CN=CC=N1	REAL250004697958	0	31	-1.0	-41.31	279.03	-0.60	-41.91
O=C(CCC1=NN=N[N-]1)NC1=CNN=C1C1=CN=CC=N1	REAL250004697958	1	31	-1.0	-41.31	279.09	-0.58	-41.89
O=C(CCC1=N[N-]N=N1)N[C@@H]1COC[C@@H]1N1C=CN=C1	REAL250004697959	0	34	-1.0	-43.84	287.53	2.00	-41.84
O=C(CCC1=NN=N[N-]1)N[C@@H]1COC[C@@H]1N1C=CN=C1	REAL250004697959	1	34	-1.0	-43.84	287.59	2.02	-41.82
O=C(CCC1=N[N-]N=N1)NC12CCC(F)(CC1)C2	REAL250004697960	0	33	-1.0	-37.94	269.38	2.60	-35.34
O=C(CCC1=NN=N[N-]1)NC12CCC(F)(CC1)C2	REAL250004697960	1	33	-1.0	-37.98	269.44	2.61	-35.37
O=C(CCC1=N[N-]N=N1)N1CCC(F)(CO)CC1	REAL250004697961	0	33	-1.0	-40.86	271.20	0.18	-40.68
O=C(CCC1=NN=N[N-]1)N1CCC(F)(CO)CC1	REAL250004697961	1	33	-1.0	-40.92	271.26	0.19	-40.73
CC(F)(F)C1(CCNC(=O)CCC2=N[N-]N=N2)CC1	REAL250004697962	0	35	-1.0	-42.35	296.28	3.13	-39.22
CC(F)(F)C1(CCNC(=O)CCC2=NN=N[N-]2)CC1	REAL250004697962	1	35	-1.0	-42.36	296.34	3.14	-39.22
CCOC(=O)C1(CCNC(=O)CCC2=N[N-]N=N2)CCC1	REAL250004697963	0	41	-1.0	-44.51	338.80	3.79	-40.72
CCOC(=O)C1(CCNC(=O)CCC2=NN=N[N-]2)CCC1	REAL250004697963	1	41	-1.0	-44.50	338.86	3.81	-40.69
CN(C(=O)CCC1=N[N-]N=N1)C1=CC=C2NC=CC2=C1	REAL250004697964	0	33	-1.0	-44.88	285.10	4.34	-40.54
CN(C(=O)CCC1=NN=N[N-]1)C1=CC=C2NC=CC2=C1	REAL250004697964	1	33	-1.0	-44.89	285.16	4.35	-40.54
CCOC(=O)C1=CCCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004697965	0	36	-1.0	-41.14	304.02	4.27	-36.87
CCOC(=O)C1=CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004697965	1	36	-1.0	-41.16	304.07	4.28	-36.88
COC(=O)C1=CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004697966	0	33	-1.0	-41.44	281.72	3.36	-38.08
COC(=O)C1=CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004697966	1	33	-1.0	-41.44	281.77	3.38	-38.06
CN(C(=O)CCC1=N[N-]N=N1)[C@H]1CC[C@@H](O)CC1	REAL250004697967	0	36	-1.0	-41.14	272.95	0.86	-40.28
CN(C(=O)CCC1=NN=N[N-]1)[C@H]1CC[C@@H](O)CC1	REAL250004697967	1	36	-1.0	-41.11	273.01	0.87	-40.24
CC1=CC=C(F)C2=C1CCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004697968	0	36	-1.0	-41.31	296.47	5.54	-35.77
CC1=CC=C(F)C2=C1CCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004697968	1	36	-1.0	-41.27	296.53	5.56	-35.71
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CC1CC(CNC(=O)CCC2=N[N-]N=N2)CCS1	REAL250004698069	0	36	-1.0	-39.24	300.24	3.54	-35.70
CC1CC(CNC(=O)CCC2=NN=N[N-]2)CCS1	REAL250004698069	1	36	-1.0	-39.26	300.30	3.55	-35.71
CC(C)OC1=CC(F)=CC(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004698070	0	36	-1.0	-40.30	307.41	3.48	-36.82
CC(C)OC1=CC(F)=CC(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004698070	1	36	-1.0	-40.30	307.47	3.50	-36.80
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CCN(CC1CCOCC1)C(=O)CCC1=N[N-]N=N1	REAL250004698072	0	39	-1.0	-40.90	304.34	3.48	-37.42
CCN(CC1CCOCC1)C(=O)CCC1=NN=N[N-]1	REAL250004698072	1	39	-1.0	-40.89	304.39	3.49	-37.40
COC(=O)C1(CO)CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004698073	0	36	-1.0	-45.30	303.24	0.58	-44.72
COC(=O)C1(CO)CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004698073	1	36	-1.0	-45.29	303.30	0.59	-44.70
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C#CC1=CC=C(CNC(=O)CCC2=NN=N[N-]2)C(F)=C1	REAL250004698075	1	31	-1.0	-41.49	290.56	3.92	-37.57
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CC1=CN(C(F)F)N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004698081	0	29	-1.0	-46.92	269.77	2.35	-44.57
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CC1=CN=C(F)C(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004698089	1	31	-1.0	-42.61	279.63	1.47	-41.14
O=C(CCC1=NN=N[N-]1)NCC1(N2C=NC=N2)CC1	REAL250004698090	0	32	-1.0	-42.06	285.79	3.26	-38.80
O=C(CCC1=N[N-]N=N1)NCC1(N2C=NC=N2)CC1	REAL250004698090	1	32	-1.0	-42.06	285.74	3.25	-38.81
CN1CCN(C(=O)CCC2=N[N-]N=N2)CC1C1COC1	REAL250004698091	1	39	-1.0	-39.55	298.82	-0.15	-39.70
CN1CCN(C(=O)CCC2=NN=N[N-]2)CC1C1COC1	REAL250004698091	1	39	-1.0	-39.55	298.88	-0.14	-39.69
COC(=O)[C@H]1C[C@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@H]2C1	REAL250004698092	0	39	-1.0	-43.46	316.37	4.36	-39.10
COC(=O)[C@H]1C[C@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@H]2C1	REAL250004698092	1	39	-1.0	-43.47	316.43	4.38	-39.09
COC(=O)[C@@H]1CO[C@@H]2CN(C(=O)CCC3=N[N-]N=N3)C[C@@H]21	REAL250004698093	0	37	-1.0	-50.64	303.91	1.89	-48.75
COC(=O)[C@@H]1CO[C@@H]2CN(C(=O)CCC3=NN=N[N-]3)C[C@@H]21	REAL250004698093	1	37	-1.0	-50.65	303.96	1.91	-48.74
O=C(CCC1=N[N-]N=N1)NC1=CN=C(C2CCC2)N=C1	REAL250004698094	0	34	-1.0	-40.38	290.23	2.65	-37.73
O=C(CCC1=NN=N[N-]1)NC1=CN=C(C2CCC2)N=C1	REAL250004698094	1	34	-1.0	-40.40	290.29	2.66	-37.74
O=C(CCC1=N[N-]N=N1)NC1CCC2(C1)CCCCC2	REAL250004698095	0	42	-1.0	-38.79	317.75	4.52	-34.27
O=C(CCC1=NN=N[N-]1)NC1CCC2(C1)CCCCC2	REAL250004698095	1	42	-1.0	-38.78	317.81	4.53	-34.25
O=C(CCC1=N[N-]N=N1)NC1=CC=CC(OCCO)=C1	REAL250004698096	0	34	-1.0	-46.89	294.49	-0.31	-47.20
O=C(CCC1=NN=N[N-]1)NC1=CC=CC(OCCO)=C1	REAL250004698096	1	34	-1.0	-46.91	294.55	-0.30	-47.21
CC(C)C1=CC=C(Cl)C(NC(=O)CCC2=N[N-]N=N2)=C1	REAL250004698097	0	35	-1.0	-38.81	306.70	5.13	-33.68
CC(C)C1=CC=C(Cl)C(NC(=O)CCC2=NN=N[N-]2)=C1	REAL250004698097	1	35	-1.0	-38.85	306.74	5.15	-33.70
O=C(CCC1=NN=N[N-]1)NC1=CN=C2OCCC2=C1	REAL250004698098	0	30	-1.0	-42.13	262.41	-0.61	-42.74
O=C(CCC1=N[N-]N=N1)NC1=CN=C2OCCC2=C1	REAL250004698098	1	30	-1.0	-42.10	262.35	-0.62	-42.72
O=C(CCC1=N[N-]N=N1)NC1=C(O)C=CC(Cl)=C1F	REAL250004698099	0	27	-1.0	-44.49	269.23	0.43	-44.06
O=C(CCC1=NN=N[N-]1)NC1=C(O)C=CC(Cl)=C1F	REAL250004698099	1	27	-1.0	-44.48	269.29	0.44	-44.04
NC(=O)C1CC2(CC(NC(=O)CCC3=N[N-]N=N3)C2)C1	REAL250004698100	0	37	-1.0	-43.94	310.44	-0.35	-44.29
NC(=O)C1CC2(CC(NC(=O)CCC3=NN=N[N-]3)C2)C1	REAL250004698100	1	37	-1.0	-43.97	310.50	-0.34	-44.31
O=C(CCC1=N[N-]N=N1)N1CCC2(C1)CCCCO2	REAL250004698101	0	37	-1.0	-41.82	290.75	2.75	-39.07
O=C(CCC1=NN=N[N-]1)N1CCC2(C1)CCCCO2	REAL250004698101	1	37	-1.0	-41.82	290.81	2.77	-39.05
O=C(CCC1=N[N-]N=N1)N1CCC(F)(C(F)(F)F)C1	REAL250004698102	0	29	-1.0	-38.73	264.89	3.02	-35.71
O=C(CCC1=NN=N[N-]1)N1CCC(F)(C(F)(F)F)C1	REAL250004698102	1	29	-1.0	-38.76	264.95	3.03	-35.73
COC(=O)C(C)(C)C1CCCN1C(=O)CCC1=N[N-]N=N1	REAL250004698103	0	41	-1.0	-39.72	318.12	4.94	-34.78
COC(=O)C(C)(C)C1CCCN1C(=O)CCC1=NN=N[N-]1	REAL250004698103	1	41	-1.0	-39.75	318.18	4.95	-34.80
COC(=O)C1CN(C(=O)CCC2=N[N-]N=N2)C(C)(C)C1	REAL250004698104	0	38	-1.0	-40.81	310.75	4.00	-36.81
COC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)C(C)(C)C1	REAL250004698104	1	38	-1.0	-40.83	310.81	4.02	-36.81
O=C(CCC1=N[N-]N=N1)NC1C[C@@H]2CSC[C@H]2C1	REAL250004698105	0	34	-1.0	-39.69	286.68	3.25	-36.44
O=C(CCC1=NN=N[N-]1)NC1C[C@@H]2CSC[C@H]2C1	REAL250004698105	1	34	-1.0	-39.74	286.74	3.27	-36.47
CCC(NC(=O)CCC1=N[N-]N=N1)C1CC2CCC1C2	REAL250004698106	0	42	-1.0	-39.14	313.11	4.75	-34.39
CCC(NC(=O)CCC1=NN=N[N-]1)C1CC2CCC1C2	REAL250004698106	1	42	-1.0	-39.14	313.17	4.77	-34.37
CC(C)N1C=NC(CNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004698107	0	35	-1.0	-43.29	301.08	3.25	-40.04
CC(C)N1C=NC(CNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004698107	1	35	-1.0	-43.32	301.14	3.26	-40.06
O=C(CCC1=N[N-]N=N1)NC1CCCOC12CCOCC2	REAL250004698109	0	41	-1.0	-39.64	313.47	1.27	-38.37
O=C(CCC1=NN=N[N-]1)NC1CCCOC12CCOCC2	REAL250004698109	1	41	-1.0	-39.69	313.53	1.29	-38.40
O=C(CCC1=N[N-]N=N1)NC1CCCOC12CCC2	REAL250004698110	0	37	-1.0	-38.70	295.50	2.12	-36.58
O=C(CCC1=NN=N[N-]1)NC1CCCOC12CCC2	REAL250004698110	1	37	-1.0	-38.74	295.56	2.13	-36.61
CN(C)C(=O)CC1(NC(=O)CCC2=N[N-]N=N2)COC1	REAL250004698111	0	37	-1.0	-45.25	306.98	-0.18	-45.43
CN(C)C(=O)CC1(NC(=O)CCC2=NN=N[N-]2)COC1	REAL250004698111	1	37	-1.0	-45.27	307.03	-0.17	-45.44
O=C(CCC1=N[N-]N=N1)NN=C1CCC2=CC=CC=C21	REAL250004698112	0	33	-1.0	-44.81	283.45	4.15	-40.66
O=C(CCC1=NN=N[N-]1)NN=C1CCC2=CC=CC=C21	REAL250004698112	1	33	-1.0	-44.79	283.50	4.17	-40.62
CCOCC1=NC(C(C)NC(=O)CCC2=N[N-]N=N2)=NO1	REAL250004698113	0	37	-1.0	-41.60	324.85	-1.11	-42.71
CCOCC1=NC(C(C)NC(=O)CCC2=NN=N[N-]2)=NO1	REAL250004698113	1	37	-1.0	-41.62	324.90	-1.09	-42.71
CC1(C)NC(=O)OC12CCN(C(=O)CCC1=N[N-]N=N1)C2	REAL250004698114	0	38	-1.0	-49.80	304.84	0.04	-49.76
CC1(C)NC(=O)OC12CCN(C(=O)CCC1=NN=N[N-]1)C2	REAL250004698114	1	38	-1.0	-49.82	304.89	0.05	-49.77
COC(=O)C1CC2(C1)CCCN2C(=O)CCC1=N[N-]N=N1	REAL250004698115	0	39	-1.0	-41.17	314.33	4.20	-36.97
COC(=O)C1CC2(C1)CCCN2C(=O)CCC1=NN=N[N-]1	REAL250004698115	1	39	-1.0	-41.18	314.38	4.22	-36.96
O=C(CCC1=N[N-]N=N1)N1CCCC12CCS(=O)(=O)C2	REAL250004698116	0	36	-1.0	-50.56	286.76	1.66	-48.90
O=C(CCC1=NN=N[N-]1)N1CCCC12CCS(=O)(=O)C2	REAL250004698116	1	36	-1.0	-50.59	286.81	1.67	-48.92
O=C(CCC1=N[N-]N=N1)N1CCC2(CCOCC2)C12CC2	REAL250004698117	0	41	-1.0	-40.76	308.82	3.46	-37.30
O=C(CCC1=NN=N[N-]1)N1CCC2(CCOCC2)C12CC2	REAL250004698117	1	41	-1.0	-40.80	308.88	3.48	-37.32
CN1C2=CC=NC=C2N=C1NC(=O)CCC1=N[N-]N=N1	REAL250004698118	0	31	-1.0	-47.84	275.24	4.00	-43.84
CN1C2=CC=NC=C2N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004698118	1	31	-1.0	-47.79	275.30	4.02	-43.77
CC1CCNC(=O)C1CNC(=O)CCC1=N[N-]N=N1	REAL250004698119	0	36	-1.0	-45.07	292.24	-0.04	-45.11
CC1CCNC(=O)C1CNC(=O)CCC1=NN=N[N-]1	REAL250004698119	1	36	-1.0	-45.05	292.29	-0.03	-45.08
CN1N=NN=C1C1=CCN(C(=O)CCC2=N[N-]N=N2)CC1	REAL250004698120	0	35	-1.0	-43.43	299.84	2.20	-41.23
CN1N=NN=C1C1=CCN(C(=O)CCC2=NN=N[N-]2)CC1	REAL250004698120	1	35	-1.0	-43.46	299.90	2.22	-41.24
O=C(CCC1=N[N-]N=N1)N1CC=CCC2(CCOCC2)C1	REAL250004698121	0	41	-1.0	-41.15	303.03	3.97	-37.18
O=C(CCC1=NN=N[N-]1)N1CC=CCC2(CCOCC2)C1	REAL250004698121	1	41	-1.0	-41.12	303.09	3.98	-37.14
O=C(CCC1=NN=N[N-]1)NCC1=CC=CN=C1OC(F)F	REAL250004698122	0	32	-1.0	-43.97	294.77	0.18	-43.79
O=C(CCC1=N[N-]N=N1)NCC1=CC=CN=C1OC(F)F	REAL250004698122	1	32	-1.0	-43.93	294.71	0.16	-43.77
O=C(CCC1=N[N-]N=N1)NC1CCCC2=CC(O)=CC=C21	REAL250004698123	0	37	-1.0	-42.94	301.89	1.54	-41.40
O=C(CCC1=NN=N[N-]1)NC1CCCC2=CC(O)=CC=C21	REAL250004698123	1	37	-1.0	-42.93	301.95	1.55	-41.38
O=C(CCC1=N[N-]N=N1)N1C[C@@H]2CCC[C@@H]2C12CC2	REAL250004698124	0	37	-1.0	-40.30	289.11	4.98	-35.32
O=C(CCC1=NN=N[N-]1)N1C[C@@H]2CCC[C@@H]2C12CC2	REAL250004698124	1	37	-1.0	-40.32	289.17	5.00	-35.32
NS(=O)(=O)NCCNC(=O)CCC1=N[N-]N=N1	REAL250004698125	0	29	-1.0	-47.70	269.60	-6.79	-54.49
NS(=O)(=O)NCCNC(=O)CCC1=NN=N[N-]1	REAL250004698125	1	29	-1.0	-47.69	269.66	-6.78	-54.47
CC1(C)CC1(CC1=CC=CC=C1)NC(=O)CCC1=N[N-]N=N1	REAL250004698126	0	42	-1.0	-40.76	331.40	5.77	-34.99
CC1(C)CC1(CC1=CC=CC=C1)NC(=O)CCC1=NN=N[N-]1	REAL250004698126	1	42	-1.0	-40.72	331.46	5.79	-34.93
CC(C)(C)OC(=O)C(C)(C)ONC(=O)CCC1=N[N-]N=N1	REAL250004698127	0	41	-1.0	-46.04	336.76	4.84	-41.20
CC(C)(C)OC(=O)C(C)(C)ONC(=O)CCC1=NN=N[N-]1	REAL250004698127	1	41	-1.0	-46.03	336.82	4.86	-41.17
O=C(CCC1=N[N-]N=N1)N1C2CCCC1C(=O)NC2	REAL250004698128	0	34	-1.0	-43.31	269.62	0.93	-42.38
O=C(CCC1=NN=N[N-]1)N1C2CCCC1C(=O)NC2	REAL250004698128	1	34	-1.0	-43.31	269.68	0.94	-42.37
COCC1CCOCCN1C(=O)CCC1=N[N-]N=N1	REAL250004698129	0	37	-1.0	-42.14	290.01	1.96	-40.18
COCC1CCOCCN1C(=O)CCC1=NN=N[N-]1	REAL250004698129	1	37	-1.0	-42.18	290.06	1.98	-40.20
O=C(CCC1=N[N-]N=N1)NC1(COC2=CC=CC=C2)CC1	REAL250004698130	0	37	-1.0	-42.00	318.03	3.64	-38.36
O=C(CCC1=NN=N[N-]1)NC1(COC2=CC=CC=C2)CC1	REAL250004698130	1	37	-1.0	-41.99	318.08	3.65	-38.34
COC(=O)C1(CNC(=O)CCC2=N[N-]N=N2)CCCO1	REAL250004698131	0	36	-1.0	-41.48	304.42	1.25	-40.23
COC(=O)C1(CNC(=O)CCC2=NN=N[N-]2)CCCO1	REAL250004698131	1	36	-1.0	-41.45	304.48	1.26	-40.19
O=C(CCC1=N[N-]N=N1)N1CCOCCC12CCC2	REAL250004698132	0	37	-1.0	-42.03	278.90	2.87	-39.16
O=C(CCC1=NN=N[N-]1)N1CCOCCC12CCC2	REAL250004698132	1	37	-1.0	-42.04	278.95	2.88	-39.16
O=C(CCC1=N[N-]N=N1)N1CCOCCC12CCOCC2	REAL250004698133	0	41	-1.0	-41.21	292.75	1.38	-39.83
O=C(CCC1=NN=N[N-]1)N1CCOCCC12CCOCC2	REAL250004698133	1	41	-1.0	-41.19	292.81	1.40	-39.79
CC(C)(C)C(O)CN(C(=O)CCC1=N[N-]N=N1)C1CC1	REAL250004698134	0	42	-1.0	-40.50	317.74	3.05	-37.45
CC(C)(C)C(O)CN(C(=O)CCC1=NN=N[N-]1)C1CC1	REAL250004698134	1	42	-1.0	-40.53	317.80	3.07	-37.46
CSC1=NC=C(CCNC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004698135	0	34	-1.0	-44.36	311.80	2.01	-42.35
CSC1=NC=C(CCNC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004698135	1	34	-1.0	-44.38	311.74	2.00	-42.38
CC1CN(C(=O)CCC2=N[N-]N=N2)C2=CN=CC=C21	REAL250004698136	0	32	-1.0	-43.33	267.55	3.33	-40.00
CC1CN(C(=O)CCC2=NN=N[N-]2)C2=CN=CC=C21	REAL250004698136	1	32	-1.0	-43.36	267.62	3.35	-40.01
O=C(CCC1=N[N-]N=N1)N1CC(CO)OCC12CCC2	REAL250004698137	0	38	-1.0	-40.30	297.72	-0.32	-40.62
O=C(CCC1=NN=N[N-]1)N1CC(CO)OCC12CCC2	REAL250004698137	1	38	-1.0	-40.28	297.78	-0.30	-40.58
CC1=NC2=CC=C(NC(=O)CCC3=N[N-]N=N3)C=C2C=C1	REAL250004698138	0	34	-1.0	-42.41	294.60	3.56	-38.85
CC1=NC2=CC=C(NC(=O)CCC3=NN=N[N-]3)C=C2C=C1	REAL250004698138	1	34	-1.0	-42.39	294.65	3.58	-38.81
O=C(CCC1=N[N-]N=N1)N1CCC[C@@]2(CO)CCCC[C@H]12	REAL250004698139	0	43	-1.0	-38.76	308.49	2.43	-36.33
O=C(CCC1=NN=N[N-]1)N1CCC[C@@]2(CO)CCCC[C@H]12	REAL250004698139	1	43	-1.0	-38.73	308.54	2.45	-36.28
O=C(CCC1=N[N-]N=N1)N1CCC[C@@]2(CO)CCC[C@@H]12	REAL250004698140	0	40	-1.0	-39.36	302.96	1.66	-37.70
O=C(CCC1=NN=N[N-]1)N1CCC[C@@]2(CO)CCC[C@@H]12	REAL250004698140	1	40	-1.0	-39.36	303.02	1.67	-37.69
CN1C=C(S(C)(=O)=NC(=O)CCC2=N[N-]N=N2)C=N1	REAL250004698141	0	31	-1.0	-53.51	287.70	-0.69	-54.20
CN1C=C(S(C)(=O)=NC(=O)CCC2=NN=N[N-]2)C=N1	REAL250004698141	1	31	-1.0	-53.54	287.76	-0.67	-54.21
CC(CCC(F)(F)F)NC(=O)CCC1=N[N-]N=N1	REAL250004698142	0	31	-1.0	-39.54	278.56	2.61	-36.93
CC(CCC(F)(F)F)NC(=O)CCC1=NN=N[N-]1	REAL250004698142	1	31	-1.0	-39.59	278.62	2.63	-36.96
CC(CC1=CCCCC1)NC(=O)CCC1=N[N-]N=N1	REAL250004698143	0	39	-1.0	-39.52	313.25	4.68	-34.84
CC(CC1=CCCCC1)NC(=O)CCC1=NN=N[N-]1	REAL250004698143	1	39	-1.0	-39.50	313.31	4.70	-34.80
CN(CCC(O)C1=CC=CS1)C(=O)CCC1=N[N-]N=N1	REAL250004698144	0	36	-1.0	-41.81	317.71	2.20	-39.61
CN(CCC(O)C1=CC=CS1)C(=O)CCC1=NN=N[N-]1	REAL250004698144	1	36	-1.0	-41.80	317.76	2.21	-39.59
CC1(C)CN(C(=O)CCC2=N[N-]N=N2)C(C)(C)C1O	REAL250004698145	0	39	-1.0	-40.66	297.10	1.40	-39.26
CC1(C)CN(C(=O)CCC2=NN=N[N-]2)C(C)(C)C1O	REAL250004698145	1	39	-1.0	-40.64	297.16	1.41	-39.23
COC(=O)C1CN(C(=O)CCC2=N[N-]N=N2)C(C)(C)CO1	REAL250004698146	0	39	-1.0	-40.26	315.18	3.18	-37.08
COC(=O)C1CN(C(=O)CCC2=NN=N[N-]2)C(C)(C)CO1	REAL250004698146	1	39	-1.0	-40.24	315.24	3.19	-37.05
O=C(CCC1=N[N-]N=N1)N1CCC(C2=NOCC2)CC1	REAL250004698147	0	37	-1.0	-45.68	299.80	3.05	-42.63
O=C(CCC1=NN=N[N-]1)N1CCC(C2=NOCC2)CC1	REAL250004698147	1	37	-1.0	-45.68	299.86	3.07	-42.61
CC1=CC=C2C(=C1)N(C)CCN2C(=O)CCC1=N[N-]N=N1	REAL250004698148	0	38	-1.0	-40.36	302.26	3.94	-36.42
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COC(=O)CC1COC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004698149	0	39	-1.0	-45.61	327.94	1.28	-44.33
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CC1(C)OCCCC1NC(=O)CCC1=N[N-]N=N1	REAL250004698195	0	36	-1.0	-38.89	282.29	1.69	-37.20
CC1(C)OCCCC1NC(=O)CCC1=NN=N[N-]1	REAL250004698195	1	36	-1.0	-38.94	282.35	1.70	-37.24
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[N-]=[N+]=NC[C@H]1CCC[C@@H](CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004698269	0	40	-1.0	-39.60	329.78	0.40	-39.20
[N-]=[N+]=NC[C@H]1CCC[C@@H](CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004698269	1	40	-1.0	-39.60	329.83	0.42	-39.18
[N-]=[N+]=N[C@H]1CC[C@@H](NC(=O)CCC2=N[N-]N=N2)CC1	REAL250004698270	0	34	-1.0	-40.27	284.92	-0.64	-40.91
[N-]=[N+]=N[C@H]1CC[C@@H](NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004698270	1	34	-1.0	-40.31	284.98	-0.62	-40.93
[N-]=[N+]=NC1=CC=CC=C1CNC(=O)CCC1=N[N-]N=N1	REAL250004698271	0	31	-1.0	-40.33	284.09	0.46	-39.87
[N-]=[N+]=NC1=CC=CC=C1CNC(=O)CCC1=NN=N[N-]1	REAL250004698271	1	31	-1.0	-40.37	284.15	0.47	-39.90
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CC(C)C1=C(C#N)C(NC(=O)CCC2=N[N-]N=N2)=NN1	REAL250004698274	0	33	-1.0	-43.25	297.40	2.46	-40.79
CC(C)C1=C(C#N)C(NC(=O)CCC2=NN=N[N-]2)=NN1	REAL250004698274	1	33	-1.0	-43.22	297.45	2.48	-40.74
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CCC1(N2CCN(C(=O)CCC3=N[N-]N=N3)CC2)COC1	REAL250004698276	0	42	-1.0	-38.93	318.32	0.74	-38.19
CCC1(N2CCN(C(=O)CCC3=NN=N[N-]3)CC2)COC1	REAL250004698276	1	42	-1.0	-38.92	318.38	0.76	-38.16
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CCOC(=O)[C@@H]1CCC[C@H]1NC(=O)CCC1=N[N-]N=N1	REAL250004698278	0	38	-1.0	-44.75	316.65	3.36	-41.39
CCOC(=O)[C@@H]1CCC[C@H]1NC(=O)CCC1=NN=N[N-]1	REAL250004698278	1	38	-1.0	-44.73	316.71	3.38	-41.35
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CC(C)(C)OCC1CCCCN1C(=O)CCC1=N[N-]N=N1	REAL250004698280	0	45	-1.0	-39.19	330.95	5.72	-33.47
CC(C)(C)OCC1CCCCN1C(=O)CCC1=NN=N[N-]1	REAL250004698280	1	45	-1.0	-39.14	331.01	5.73	-33.41
CC(C)(O)C1CCN(C(=O)CCC2=N[N-]N=N2)C1	REAL250004698281	0	36	-1.0	-41.24	289.64	0.80	-40.44
CC(C)(O)C1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004698281	1	36	-1.0	-41.23	289.70	0.81	-40.42
CC(C)CN1C=CC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004698282	0	35	-1.0	-41.82	291.99	3.76	-38.06
CC(C)CN1C=CC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004698282	1	35	-1.0	-41.82	291.93	3.74	-38.08
COC(=O)[C@@H]1CCN(C(=O)CCC2=N[N-]N=N2)C[C@H]1F	REAL250004698283	0	35	-1.0	-43.20	295.10	3.50	-39.70
COC(=O)[C@@H]1CCN(C(=O)CCC2=NN=N[N-]2)C[C@H]1F	REAL250004698283	1	35	-1.0	-43.25	295.16	3.51	-39.74
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CC(=O)NCC1CCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004698284	1	36	-1.0	-46.18	302.84	1.07	-45.11
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COC(=O)[C@@H]1CN(C(=O)CCC2=N[N-]N=N2)C[C@H]1C(C)C	REAL250004698286	0	41	-1.0	-42.95	330.75	4.38	-38.57
COC(=O)[C@@H]1CN(C(=O)CCC2=NN=N[N-]2)C[C@H]1C(C)C	REAL250004698286	1	41	-1.0	-42.97	330.81	4.39	-38.58
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O=C(CCC1=NN=N[N-]1)NC1=CC=C(C2CCCCC2)C=C1	REAL250004698287	1	42	-1.0	-39.55	333.64	6.38	-33.17
O=C(CCC1=N[N-]N=N1)NC1=CC=CC(CCF)=C1	REAL250004698288	0	32	-1.0	-40.26	281.27	4.15	-36.11
O=C(CCC1=NN=N[N-]1)NC1=CC=CC(CCF)=C1	REAL250004698288	1	32	-1.0	-40.22	281.33	4.16	-36.06
CC(C)(C)N1C=CC(NC(=O)CCC2=NN=N[N-]2)=N1	REAL250004698289	0	35	-1.0	-42.13	293.54	3.31	-38.82
CC(C)(C)N1C=CC(NC(=O)CCC2=N[N-]N=N2)=N1	REAL250004698289	1	35	-1.0	-42.14	293.49	3.29	-38.85
N#CC1=CC([N+](=O)[O-])=CC=C1SCCC1=N[N-]N=N1	REAL250004698290	0	26	-1.0	-35.51	264.39	5.71	-29.80
N#CC1=CC([N+](=O)[O-])=CC=C1SCCC1=NN=N[N-]1	REAL250004698290	1	26	-1.0	-35.51	264.45	5.73	-29.78
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698291	0	27	-1.0	-35.42	268.60	5.95	-29.47
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698291	1	27	-1.0	-35.41	268.66	5.96	-29.45
CC(=O)C1=CC=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698292	0	30	-1.0	-40.89	280.30	5.64	-35.25
CC(=O)C1=CC=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698292	1	30	-1.0	-40.84	280.35	5.66	-35.18
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)C=C1	REAL250004698293	0	25	-1.0	-36.20	244.98	5.43	-30.77
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)C=C1	REAL250004698293	1	25	-1.0	-36.22	245.03	5.45	-30.77
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)C(Cl)=C1	REAL250004698294	0	25	-1.0	-34.09	259.99	5.88	-28.21
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)C(Cl)=C1	REAL250004698294	1	25	-1.0	-34.09	260.04	5.90	-28.19
O=[N+]([O-])C1=CC=CC=C1SCCC1=N[N-]N=N1	REAL250004698295	0	25	-1.0	-40.29	240.40	5.28	-35.01
O=[N+]([O-])C1=CC=CC=C1SCCC1=NN=N[N-]1	REAL250004698295	1	25	-1.0	-40.31	240.46	5.29	-35.02
O=[N+]([O-])C1=CC=CN=C1SCCC1=NN=N[N-]1	REAL250004698296	0	24	-1.0	-43.05	238.72	3.72	-39.33
O=[N+]([O-])C1=CC=CN=C1SCCC1=N[N-]N=N1	REAL250004698296	1	24	-1.0	-43.03	238.66	3.71	-39.32
CC1=C(C)C2=C(SCCC3=N[N-]N=N3)N=CN=C2S1	REAL250004698297	0	30	-1.0	-41.63	280.54	5.34	-36.29
CC1=C(C)C2=C(SCCC3=NN=N[N-]3)N=CN=C2S1	REAL250004698297	1	30	-1.0	-41.68	280.60	5.36	-36.32
C1=CC2=C(SCCC3=NN=N[N-]3)N=CN=C2S1	REAL250004698298	0	24	-1.0	-40.57	245.85	4.27	-36.30
C1=CC2=C(SCCC3=N[N-]N=N3)N=CN=C2S1	REAL250004698298	1	24	-1.0	-40.55	245.79	4.26	-36.29
C1=CC2=NC=C(SCCC3=NN=N[N-]3)N=C2C=C1	REAL250004698299	0	27	-1.0	-42.44	255.68	3.46	-38.98
C1=CC2=NC=C(SCCC3=N[N-]N=N3)N=C2C=C1	REAL250004698299	1	27	-1.0	-42.47	255.62	3.44	-39.03
O=[N+]([O-])C1=CC(F)=CC=C1SCCC1=N[N-]N=N1	REAL250004698300	0	25	-1.0	-36.17	246.79	5.34	-30.83
O=[N+]([O-])C1=CC(F)=CC=C1SCCC1=NN=N[N-]1	REAL250004698300	1	25	-1.0	-36.17	246.84	5.36	-30.81
N#CC1=CC=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698301	0	26	-1.0	-37.70	261.19	5.67	-32.03
N#CC1=CC=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698301	1	26	-1.0	-37.70	261.24	5.68	-32.02
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698302	0	24	-1.0	-39.18	243.28	3.84	-35.34
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698302	1	24	-1.0	-39.15	243.22	3.82	-35.33
C1=CC=C2SC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698303	0	25	-1.0	-41.86	252.03	4.45	-37.41
C1=CC=C2SC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698303	1	25	-1.0	-41.84	251.97	4.44	-37.40
CN1C=NC([N+](=O)[O-])=C1SCCC1=NN=N[N-]1	REAL250004698304	0	25	-1.0	-49.50	244.48	5.45	-44.05
CN1C=NC([N+](=O)[O-])=C1SCCC1=N[N-]N=N1	REAL250004698304	1	25	-1.0	-49.48	244.43	5.44	-44.04
C1=CC2=NC=NC(SCCC3=NN=N[N-]3)=C2C=C1	REAL250004698305	0	27	-1.0	-42.28	253.49	5.09	-37.19
C1=CC2=NC=NC(SCCC3=N[N-]N=N3)=C2C=C1	REAL250004698305	1	27	-1.0	-42.26	253.44	5.07	-37.19
O=[N+]([O-])C1=C(SCCC2=NN=N[N-]2)N=C2C=CC=CN21	REAL250004698306	0	28	-1.0	-47.10	281.48	6.74	-40.36
O=[N+]([O-])C1=C(SCCC2=N[N-]N=N2)N=C2C=CC=CN21	REAL250004698306	1	28	-1.0	-47.13	281.42	6.73	-40.40
N#CC1=CC([N+](=O)[O-])=CN=C1SCCC1=NN=N[N-]1	REAL250004698307	0	25	-1.0	-36.72	262.13	4.19	-32.53
N#CC1=CC([N+](=O)[O-])=CN=C1SCCC1=N[N-]N=N1	REAL250004698307	1	25	-1.0	-36.72	262.08	4.17	-32.55
O=[N+]([O-])C1=C(SCCC2=NN=N[N-]2)N=C2SC=CN21	REAL250004698308	0	25	-1.0	-45.44	270.38	5.92	-39.52
O=[N+]([O-])C1=C(SCCC2=N[N-]N=N2)N=C2SC=CN21	REAL250004698308	1	25	-1.0	-45.42	270.32	5.90	-39.52
C1=CC2=NC=NC(SCCC3=NN=N[N-]3)=C2S1	REAL250004698309	0	24	-1.0	-40.96	245.63	4.24	-36.72
C1=CC2=NC=NC(SCCC3=N[N-]N=N3)=C2S1	REAL250004698309	1	24	-1.0	-40.96	245.58	4.22	-36.74
CN1C(=O)C(C#N)=C(SCCC2=N[N-]N=N2)N(C)C1=O	REAL250004698310	0	30	-1.0	-38.78	280.46	3.01	-35.77
CN1C(=O)C(C#N)=C(SCCC2=NN=N[N-]2)N(C)C1=O	REAL250004698310	1	30	-1.0	-38.75	280.52	3.02	-35.73
CC1=NC2=NC=NN2C(SCCC2=NN=N[N-]2)=C1	REAL250004698311	0	27	-1.0	-39.52	254.50	6.23	-33.29
CC1=NC2=NC=NN2C(SCCC2=N[N-]N=N2)=C1	REAL250004698311	1	27	-1.0	-39.50	254.44	6.22	-33.28
CN1N=CC2=C(SCCC3=NN=N[N-]3)N=CN=C21	REAL250004698312	0	27	-1.0	-40.07	258.41	3.92	-36.15
CN1N=CC2=C(SCCC3=N[N-]N=N3)N=CN=C21	REAL250004698312	1	27	-1.0	-40.06	258.36	3.90	-36.16
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)C(F)=C1	REAL250004698313	0	25	-1.0	-34.06	250.74	5.47	-28.59
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)C(F)=C1	REAL250004698313	1	25	-1.0	-34.09	250.80	5.48	-28.61
CC1=CN2N=C(SCCC3=N[N-]N=N3)SC2=N1	REAL250004698314	0	25	-1.0	-40.14	254.68	3.54	-36.60
CC1=CN2N=C(SCCC3=NN=N[N-]3)SC2=N1	REAL250004698314	1	25	-1.0	-40.14	254.74	3.55	-36.59
NC1=NC(Cl)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698315	0	23	-1.0	-37.18	241.47	2.82	-34.36
NC1=NC(Cl)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698315	1	23	-1.0	-37.16	241.42	2.80	-34.36
CC1=CC(=O)N2N=C(SCCC3=N[N-]N=N3)SC2=N1	REAL250004698316	0	27	-1.0	-49.42	274.84	2.90	-46.52
CC1=CC(=O)N2N=C(SCCC3=NN=N[N-]3)SC2=N1	REAL250004698316	1	27	-1.0	-49.46	274.90	2.91	-46.55
FC(F)(F)C1=CC=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698317	0	24	-1.0	-38.92	249.12	3.35	-35.57
FC(F)(F)C1=CC=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698317	1	24	-1.0	-38.89	249.07	3.33	-35.56
CCC1=CC2=C(SCCC3=NN=N[N-]3)N=CN=C2S1	REAL250004698318	0	30	-1.0	-40.03	289.16	5.85	-34.18
CCC1=CC2=C(SCCC3=N[N-]N=N3)N=CN=C2S1	REAL250004698318	1	30	-1.0	-40.02	289.11	5.84	-34.18
CC1=NN=C(SCCC2=N[N-]N=N2)C(C#N)=C1C	REAL250004698319	0	28	-1.0	-43.29	265.81	3.36	-39.93
CC1=NN=C(SCCC2=NN=N[N-]2)C(C#N)=C1C	REAL250004698319	1	28	-1.0	-43.26	265.87	3.38	-39.88
NC1=NC(SCCC2=NN=N[N-]2)=NC=C1[N+](=O)[O-]	REAL250004698320	0	25	-1.0	-36.90	247.70	1.96	-34.94
NC1=NC(SCCC2=N[N-]N=N2)=NC=C1[N+](=O)[O-]	REAL250004698320	1	25	-1.0	-36.90	247.65	1.94	-34.96
CC1=CC(C(F)(F)F)=C(SCCC2=N[N-]N=N2)N=N1	REAL250004698321	0	27	-1.0	-42.36	266.88	3.54	-38.82
CC1=CC(C(F)(F)F)=C(SCCC2=NN=N[N-]2)N=N1	REAL250004698321	1	27	-1.0	-42.38	266.94	3.55	-38.83
NC(=O)C1=CC([N+](=O)[O-])=CN=C1SCCC1=NN=N[N-]1	REAL250004698322	0	28	-1.0	-43.28	272.88	0.70	-42.58
NC(=O)C1=CC([N+](=O)[O-])=CN=C1SCCC1=N[N-]N=N1	REAL250004698322	1	28	-1.0	-43.31	272.82	0.68	-42.63
N#CC1=C(SCCC2=NN=N[N-]2)SN=C1Cl	REAL250004698323	0	20	-1.0	-33.01	240.41	3.38	-29.63
N#CC1=C(SCCC2=N[N-]N=N2)SN=C1Cl	REAL250004698323	1	20	-1.0	-32.96	240.35	3.36	-29.60
CC1=NN(C)C(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698324	0	28	-1.0	-37.44	272.95	3.67	-33.77
CC1=NN(C)C(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698324	1	28	-1.0	-37.43	273.00	3.68	-33.75
CC1=CC(SCCC2=N[N-]N=N2)=CC=C1[N+](=O)[O-]	REAL250004698325	0	28	-1.0	-36.38	260.95	5.94	-30.44
CC1=CC(SCCC2=NN=N[N-]2)=CC=C1[N+](=O)[O-]	REAL250004698325	1	28	-1.0	-36.37	261.00	5.96	-30.41
CCCC1=NC2=NC=NN2C(SCCC2=N[N-]N=N2)=C1	REAL250004698326	0	33	-1.0	-38.74	295.98	8.01	-30.73
CCCC1=NC2=NC=NN2C(SCCC2=NN=N[N-]2)=C1	REAL250004698326	1	33	-1.0	-38.75	296.04	8.03	-30.72
CCC1=NC2=NC=NN2C(SCCC2=N[N-]N=N2)=C1	REAL250004698327	0	30	-1.0	-39.07	274.48	7.25	-31.82
CCC1=NC2=NC=NN2C(SCCC2=NN=N[N-]2)=C1	REAL250004698327	1	30	-1.0	-39.10	274.54	7.27	-31.83
NC(=O)C1=CN=C(SCCC2=NN=N[N-]2)C(Cl)=C1	REAL250004698328	0	26	-1.0	-40.41	263.91	0.46	-39.95
NC(=O)C1=CN=C(SCCC2=N[N-]N=N2)C(Cl)=C1	REAL250004698328	1	26	-1.0	-40.41	263.85	0.45	-39.96
CC(C)C1=NC2=NC=NN2C(SCCC2=N[N-]N=N2)=C1	REAL250004698329	0	33	-1.0	-38.43	294.28	7.79	-30.64
CC(C)C1=NC2=NC=NN2C(SCCC2=NN=N[N-]2)=C1	REAL250004698329	1	33	-1.0	-38.51	294.34	7.81	-30.70
O=[N+]([O-])C1=CC=CN=C1SCCC1=NN=N[N-]1	REAL250004698330	0	24	-1.0	-43.05	238.72	3.72	-39.33
O=[N+]([O-])C1=CC=CN=C1SCCC1=N[N-]N=N1	REAL250004698330	1	24	-1.0	-43.03	238.66	3.71	-39.32
FC1=CC2=C(SCCC3=NN=N[N-]3)N=CN=C2C=C1	REAL250004698331	0	27	-1.0	-39.43	259.89	5.15	-34.28
FC1=CC2=C(SCCC3=N[N-]N=N3)N=CN=C2C=C1	REAL250004698331	1	27	-1.0	-39.42	259.83	5.14	-34.28
CC1=CC2=C(SCCC3=NN=N[N-]3)N=CN=C2C=C1	REAL250004698332	0	30	-1.0	-41.87	274.85	5.74	-36.13
CC1=CC2=C(SCCC3=N[N-]N=N3)N=CN=C2C=C1	REAL250004698332	1	30	-1.0	-41.87	274.79	5.73	-36.14
CC1=NC(SCCC2=NN=N[N-]2)=C2C=NN(C)C2=N1	REAL250004698333	0	30	-1.0	-40.33	280.23	3.88	-36.45
CC1=NC(SCCC2=N[N-]N=N2)=C2C=NN(C)C2=N1	REAL250004698333	1	30	-1.0	-40.33	280.18	3.86	-36.47
CC1=CC(SCCC2=NN=N[N-]2)=NC(C2=CC=CN=C2)=N1	REAL250004698334	0	33	-1.0	-41.52	305.42	5.11	-36.41
CC1=CC(SCCC2=N[N-]N=N2)=NC(C2=CC=CN=C2)=N1	REAL250004698334	1	33	-1.0	-41.47	305.37	5.10	-36.37
FC1=CC=CC2=NC=NC(SCCC3=NN=N[N-]3)=C12	REAL250004698335	0	27	-1.0	-42.92	257.13	5.07	-37.85
FC1=CC=CC2=NC=NC(SCCC3=N[N-]N=N3)=C12	REAL250004698335	1	27	-1.0	-42.92	257.07	5.05	-37.87
O=[N+]([O-])C1=CC(F)=C(SCCC2=N[N-]N=N2)C(F)=C1	REAL250004698336	0	25	-1.0	-35.42	260.81	5.64	-29.78
O=[N+]([O-])C1=CC(F)=C(SCCC2=NN=N[N-]2)C(F)=C1	REAL250004698336	1	25	-1.0	-35.45	260.87	5.66	-29.79
O=[N+]([O-])C1=CN=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698337	0	23	-1.0	-36.39	237.70	2.98	-33.41
O=[N+]([O-])C1=CN=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698337	1	23	-1.0	-36.35	237.65	2.96	-33.39
CC1=NC([N+](=O)[O-])=C(SCCC2=N[N-]N=N2)N1C	REAL250004698338	0	28	-1.0	-49.21	264.86	5.26	-43.95
CC1=NC([N+](=O)[O-])=C(SCCC2=NN=N[N-]2)N1C	REAL250004698338	1	28	-1.0	-49.22	264.92	5.27	-43.95
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698339	0	24	-1.0	-39.18	243.28	3.84	-35.34
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698339	1	24	-1.0	-39.15	243.22	3.82	-35.33
C1=CC=C(C2=NSC(SCCC3=NN=N[N-]3)=N2)C=C1	REAL250004698340	0	28	-1.0	-38.00	278.66	5.23	-32.77
C1=CC=C(C2=NSC(SCCC3=N[N-]N=N3)=N2)C=C1	REAL250004698340	1	28	-1.0	-37.98	278.60	5.22	-32.76
C1=NC2=CC=C(SCCC3=NN=N[N-]3)N=C2N=C1	REAL250004698341	0	26	-1.0	-49.19	250.47	2.51	-46.68
C1=NC2=CC=C(SCCC3=N[N-]N=N3)N=C2N=C1	REAL250004698341	1	26	-1.0	-49.19	250.41	2.49	-46.70
N#CC1=NC(SCCC2=NN=N[N-]2)=CC=C1Cl	REAL250004698342	0	23	-1.0	-43.66	251.31	3.88	-39.78
N#CC1=NC(SCCC2=N[N-]N=N2)=CC=C1Cl	REAL250004698342	1	23	-1.0	-43.71	251.25	3.87	-39.84
N#CC1=CN=C(SCCC2=NN=N[N-]2)C(Cl)=C1	REAL250004698343	0	23	-1.0	-37.76	250.14	4.09	-33.67
N#CC1=CN=C(SCCC2=N[N-]N=N2)C(Cl)=C1	REAL250004698343	1	23	-1.0	-37.74	250.08	4.08	-33.66
CC1=NC(C)=C(F)C(SCCC2=N[N-]N=N2)=N1	REAL250004698344	0	27	-1.0	-38.01	257.65	3.63	-34.38
CC1=NC(C)=C(F)C(SCCC2=NN=N[N-]2)=N1	REAL250004698344	1	27	-1.0	-38.03	257.71	3.64	-34.39
CN1C=NC2=C(SCCC3=NN=N[N-]3)N=CN=C21	REAL250004698345	0	27	-1.0	-46.34	257.76	5.33	-41.01
CN1C=NC2=C(SCCC3=N[N-]N=N3)N=CN=C21	REAL250004698345	1	27	-1.0	-46.35	257.71	5.32	-41.03
CCN1C=NC2=C(SCCC3=NN=N[N-]3)N=CN=C21	REAL250004698346	0	30	-1.0	-46.29	279.57	6.23	-40.06
CCN1C=NC2=C(SCCC3=N[N-]N=N3)N=CN=C21	REAL250004698346	1	30	-1.0	-46.28	279.51	6.22	-40.06
CC1=NC(Cl)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698347	0	24	-1.0	-36.93	247.96	3.39	-33.54
CC1=NC(Cl)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698347	1	24	-1.0	-36.94	248.01	3.40	-33.54
CC1=CC([N+](=O)[O-])=CN=C1SCCC1=NN=N[N-]1	REAL250004698348	0	27	-1.0	-39.45	261.84	4.40	-35.05
CC1=CC([N+](=O)[O-])=CN=C1SCCC1=N[N-]N=N1	REAL250004698348	1	27	-1.0	-39.44	261.79	4.39	-35.05
CN1N=CC2=C1N=C(SCCC1=N[N-]N=N1)NC2=O	REAL250004698349	0	28	-1.0	-39.59	268.26	1.93	-37.66
CN1N=CC2=C1N=C(SCCC1=NN=N[N-]1)NC2=O	REAL250004698349	1	28	-1.0	-39.58	268.32	1.95	-37.63
C1=CC=C(C2=NC=CC(SCCC3=NN=N[N-]3)=N2)C=C1	REAL250004698350	0	31	-1.0	-43.55	288.78	6.30	-37.25
C1=CC=C(C2=NC=CC(SCCC3=N[N-]N=N3)=N2)C=C1	REAL250004698350	1	31	-1.0	-43.55	288.72	6.28	-37.27
CC(C)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698351	0	30	-1.0	-40.58	272.55	4.17	-36.41
CC(C)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698351	1	30	-1.0	-40.57	272.60	4.18	-36.39
CC1=CC(SCCC2=N[N-]N=N2)=NC(C2=CC=CC=N2)=N1	REAL250004698352	0	33	-1.0	-44.65	306.23	5.03	-39.62
CC1=CC(SCCC2=NN=N[N-]2)=NC(C2=CC=CC=N2)=N1	REAL250004698352	1	33	-1.0	-44.66	306.29	5.05	-39.61
CC(C)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698353	0	30	-1.0	-39.20	269.57	4.85	-34.35
CC(C)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698353	1	30	-1.0	-39.18	269.62	4.87	-34.31
C1=CC=C2SC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698354	0	25	-1.0	-41.86	252.03	4.45	-37.41
C1=CC=C2SC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698354	1	25	-1.0	-41.84	251.97	4.44	-37.40
BrC1=CN=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698355	0	21	-1.0	-37.53	230.54	2.94	-34.59
BrC1=CN=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698355	1	21	-1.0	-37.50	230.49	2.93	-34.57
CC1=CC(SCCC2=N[N-]N=N2)=NC(C2CC2)=N1	REAL250004698356	0	31	-1.0	-40.81	283.24	5.27	-35.54
CC1=CC(SCCC2=NN=N[N-]2)=NC(C2CC2)=N1	REAL250004698356	1	31	-1.0	-40.80	283.29	5.29	-35.51
FC1=CC2=NC=C(SCCC3=NN=N[N-]3)N=C2C=C1F	REAL250004698357	0	27	-1.0	-38.50	268.34	3.58	-34.92
FC1=CC2=NC=C(SCCC3=N[N-]N=N3)N=C2C=C1F	REAL250004698357	1	27	-1.0	-38.46	268.29	3.56	-34.90
COC1=CC(C)=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698358	0	28	-1.0	-39.71	263.12	1.53	-38.18
COC1=CC(C)=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698358	1	28	-1.0	-39.66	263.17	1.55	-38.11
CC1=NC2=NC=NN2C(SCCC2=NN=N[N-]2)=C1C	REAL250004698359	0	30	-1.0	-47.55	274.80	6.89	-40.66
CC1=NC2=NC=NN2C(SCCC2=N[N-]N=N2)=C1C	REAL250004698359	1	30	-1.0	-47.56	274.74	6.87	-40.69
COCC1=NC(C)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698360	0	31	-1.0	-42.66	286.37	2.56	-40.10
COCC1=NC(C)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698360	1	31	-1.0	-42.68	286.43	2.58	-40.10
FC1=CC=C2OC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698361	0	25	-1.0	-37.84	248.73	1.82	-36.02
FC1=CC=C2OC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698361	1	25	-1.0	-37.84	248.67	1.80	-36.04
CC1=CC=C2OC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698362	0	28	-1.0	-40.93	263.65	2.40	-38.53
CC1=CC=C2OC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698362	1	28	-1.0	-40.95	263.71	2.41	-38.54
C1=CC2=NC=C(SCCC3=NN=N[N-]3)N=C2C=C1	REAL250004698363	0	27	-1.0	-42.44	255.68	3.46	-38.98
C1=CC2=NC=C(SCCC3=N[N-]N=N3)N=C2C=C1	REAL250004698363	1	27	-1.0	-42.47	255.62	3.44	-39.03
CCC1=CC(SCCC2=N[N-]N=N2)=NC(C)=N1	REAL250004698364	0	30	-1.0	-39.93	273.54	4.37	-35.56
CCC1=CC(SCCC2=NN=N[N-]2)=NC(C)=N1	REAL250004698364	1	30	-1.0	-39.93	273.60	4.39	-35.54
CC1=CC=NC(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698365	0	27	-1.0	-42.67	264.68	4.69	-37.98
CC1=CC=NC(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698365	1	27	-1.0	-42.72	264.74	4.71	-38.01
FC1=CC2=NC=NC(SCCC3=NN=N[N-]3)=C2C=C1F	REAL250004698366	0	27	-1.0	-36.78	266.14	5.20	-31.58
FC1=CC2=NC=NC(SCCC3=N[N-]N=N3)=C2C=C1F	REAL250004698366	1	27	-1.0	-36.81	266.08	5.18	-31.63
N#CC1=C(SCCC2=NN=N[N-]2)C2=CC=CC=C2N=N1	REAL250004698367	0	28	-1.0	-42.05	274.62	4.32	-37.73
N#CC1=C(SCCC2=N[N-]N=N2)C2=CC=CC=C2N=N1	REAL250004698367	1	28	-1.0	-42.02	274.56	4.31	-37.71
C1=CN(C2=CC(SCCC3=N[N-]N=N3)=NC=N2)C=N1	REAL250004698368	0	28	-1.0	-39.96	267.65	6.48	-33.48
C1=CN(C2=CC(SCCC3=NN=N[N-]3)=NC=N2)C=N1	REAL250004698368	1	28	-1.0	-39.95	267.71	6.49	-33.46
CC1=NN=C2C(SCCC3=NN=N[N-]3)=NC=CN12	REAL250004698369	0	27	-1.0	-45.83	257.89	4.39	-41.44
CC1=NN=C2C(SCCC3=N[N-]N=N3)=NC=CN12	REAL250004698369	1	27	-1.0	-45.78	257.84	4.38	-41.40
COC1=CC(F)=C([N+](=O)[O-])C(SCCC2=N[N-]N=N2)=C1	REAL250004698370	0	29	-1.0	-38.45	282.22	4.94	-33.51
COC1=CC(F)=C([N+](=O)[O-])C(SCCC2=NN=N[N-]2)=C1	REAL250004698370	1	29	-1.0	-38.51	282.28	4.95	-33.56
O=[N+]([O-])C1=CN=C(SCCC2=NN=N[N-]2)C(Cl)=C1	REAL250004698371	0	24	-1.0	-35.96	258.34	4.28	-31.68
O=[N+]([O-])C1=CN=C(SCCC2=N[N-]N=N2)C(Cl)=C1	REAL250004698371	1	24	-1.0	-35.98	258.28	4.27	-31.71
CC1=CN=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698372	0	27	-1.0	-41.92	260.17	4.36	-37.56
CC1=CN=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698372	1	27	-1.0	-41.91	260.11	4.34	-37.57
CC1=NC(C)=C(C)C(SCCC2=N[N-]N=N2)=N1	REAL250004698373	0	30	-1.0	-41.63	268.03	4.05	-37.58
CC1=NC(C)=C(C)C(SCCC2=NN=N[N-]2)=N1	REAL250004698373	1	30	-1.0	-41.61	268.09	4.07	-37.54
CC1=CC=CC2=NC=NC(SCCC3=NN=N[N-]3)=C12	REAL250004698374	0	30	-1.0	-44.59	266.69	5.28	-39.31
CC1=CC=CC2=NC=NC(SCCC3=N[N-]N=N3)=C12	REAL250004698374	1	30	-1.0	-44.59	266.63	5.26	-39.33
CC(C)C1=NSC(SCCC2=N[N-]N=N2)=N1	REAL250004698375	0	27	-1.0	-36.03	262.39	3.15	-32.88
CC(C)C1=NSC(SCCC2=NN=N[N-]2)=N1	REAL250004698375	1	27	-1.0	-36.04	262.45	3.16	-32.88
C(CC1=N[N-]N=N1)SC1=NC(C2CC2)=NS1	REAL250004698376	0	25	-1.0	-36.44	251.27	3.60	-32.84
C(CC1=NN=N[N-]1)SC1=NC(C2CC2)=NS1	REAL250004698376	1	25	-1.0	-36.46	251.33	3.61	-32.85
CC(C)(C)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698377	0	33	-1.0	-40.38	291.24	4.95	-35.43
CC(C)(C)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698377	1	33	-1.0	-40.39	291.18	4.94	-35.45
COCCC1=NSC(SCCC2=N[N-]N=N2)=N1	REAL250004698378	0	28	-1.0	-35.54	275.67	1.69	-33.85
COCCC1=NSC(SCCC2=NN=N[N-]2)=N1	REAL250004698378	1	28	-1.0	-35.57	275.73	1.71	-33.86
CCOC1=CC(SCCC2=N[N-]N=N2)=CC=C1[N+](=O)[O-]	REAL250004698379	0	32	-1.0	-37.97	294.12	6.42	-31.55
CCOC1=CC(SCCC2=NN=N[N-]2)=CC=C1[N+](=O)[O-]	REAL250004698379	1	32	-1.0	-38.01	294.17	6.44	-31.57
CC1=NC2=C(CCCC2)C(SCCC2=N[N-]N=N2)=N1	REAL250004698380	0	34	-1.0	-41.05	291.42	5.33	-35.72
CC1=NC2=C(CCCC2)C(SCCC2=NN=N[N-]2)=N1	REAL250004698380	1	34	-1.0	-41.06	291.48	5.34	-35.72
N#CC1=CC=C([N+](=O)[O-])C=C1SCCC1=N[N-]N=N1	REAL250004698381	0	26	-1.0	-42.18	264.38	5.71	-36.47
N#CC1=CC=C([N+](=O)[O-])C=C1SCCC1=NN=N[N-]1	REAL250004698381	1	26	-1.0	-42.18	264.44	5.73	-36.45
CC1=CC(SCCC2=N[N-]N=N2)=NC=C1[N+](=O)[O-]	REAL250004698382	0	27	-1.0	-39.37	262.16	4.44	-34.93
CC1=CC(SCCC2=NN=N[N-]2)=NC=C1[N+](=O)[O-]	REAL250004698382	1	27	-1.0	-39.34	262.22	4.45	-34.89
COC1=NC(C)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698383	0	28	-1.0	-40.87	263.04	0.42	-40.45
COC1=NC(C)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698383	1	28	-1.0	-40.85	263.10	0.43	-40.42
CC1=CC(SCCC2=N[N-]N=N2)=NC=C1[N+](=O)[O-]	REAL250004698384	0	27	-1.0	-39.37	262.16	4.44	-34.93
CC1=CC(SCCC2=NN=N[N-]2)=NC=C1[N+](=O)[O-]	REAL250004698384	1	27	-1.0	-39.34	262.22	4.45	-34.89
FC1=NC(F)=C(F)C(SCCC2=NN=N[N-]2)=C1F	REAL250004698385	0	22	-1.0	-33.14	240.38	3.11	-30.03
FC1=NC(F)=C(F)C(SCCC2=N[N-]N=N2)=C1F	REAL250004698385	1	22	-1.0	-33.11	240.33	3.09	-30.02
O=[N+]([O-])C1=CC=CN=C1SCCC1=NN=N[N-]1	REAL250004698386	0	24	-1.0	-43.05	238.72	3.72	-39.33
O=[N+]([O-])C1=CC=CN=C1SCCC1=N[N-]N=N1	REAL250004698386	1	24	-1.0	-43.03	238.66	3.71	-39.32
CC1=NC(SCCC2=N[N-]N=N2)=CC=C1[N+](=O)[O-]	REAL250004698387	0	27	-1.0	-38.73	259.45	4.30	-34.43
CC1=NC(SCCC2=NN=N[N-]2)=CC=C1[N+](=O)[O-]	REAL250004698387	1	27	-1.0	-38.75	259.51	4.32	-34.43
CCC1=NN=C(SCCC2=N[N-]N=N2)C(C#N)=C1CC	REAL250004698388	0	34	-1.0	-42.19	307.02	4.78	-37.41
CCC1=NN=C(SCCC2=NN=N[N-]2)C(C#N)=C1CC	REAL250004698388	1	34	-1.0	-42.18	307.08	4.80	-37.38
CC1=CC=C([N+](=O)[O-])C(SCCC2=N[N-]N=N2)=C1	REAL250004698389	0	28	-1.0	-39.88	261.81	5.94	-33.94
CC1=CC=C([N+](=O)[O-])C(SCCC2=NN=N[N-]2)=C1	REAL250004698389	1	28	-1.0	-39.84	261.86	5.96	-33.88
CC1=CC=C([N+](=O)[O-])C(SCCC2=N[N-]N=N2)=N1	REAL250004698390	0	27	-1.0	-43.00	260.27	4.31	-38.69
CC1=CC=C([N+](=O)[O-])C(SCCC2=NN=N[N-]2)=N1	REAL250004698390	1	27	-1.0	-42.97	260.33	4.33	-38.64
BrC1=CN=CN=C1SCCC1=NN=N[N-]1	REAL250004698391	0	21	-1.0	-37.48	228.74	3.60	-33.88
BrC1=CN=CN=C1SCCC1=N[N-]N=N1	REAL250004698391	1	21	-1.0	-37.46	228.68	3.58	-33.88
FC(F)C1=NN=C2C=CC(SCCC3=N[N-]N=N3)=NN21	REAL250004698392	0	27	-1.0	-47.03	271.89	4.40	-42.63
FC(F)C1=NN=C2C=CC(SCCC3=NN=N[N-]3)=NN21	REAL250004698392	1	27	-1.0	-47.00	271.94	4.42	-42.58
FC(F)(F)C1=CSC(SCCC2=NN=N[N-]2)=N1	REAL250004698393	0	22	-1.0	-34.83	243.93	2.88	-31.95
FC(F)(F)C1=CSC(SCCC2=N[N-]N=N2)=N1	REAL250004698393	1	22	-1.0	-34.84	243.87	2.87	-31.97
N#CC1=CC=NC(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698394	0	25	-1.0	-42.43	264.97	4.39	-38.04
N#CC1=CC=NC(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698394	1	25	-1.0	-42.42	264.91	4.38	-38.04
C1=CC=C(C2=CN=CN=C2SCCC2=NN=N[N-]2)C=C1	REAL250004698395	0	31	-1.0	-40.50	285.70	6.50	-34.00
C1=CC=C(C2=CN=CN=C2SCCC2=N[N-]N=N2)C=C1	REAL250004698395	1	31	-1.0	-40.47	285.64	6.48	-33.99
BrC1=CN=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698396	0	21	-1.0	-37.53	230.54	2.94	-34.59
BrC1=CN=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698396	1	21	-1.0	-37.50	230.49	2.93	-34.57
C1=NC2=C(CCCC2)C(SCCC2=N[N-]N=N2)=N1	REAL250004698397	0	31	-1.0	-40.47	269.59	5.38	-35.09
C1=NC2=C(CCCC2)C(SCCC2=NN=N[N-]2)=N1	REAL250004698397	1	31	-1.0	-40.52	269.65	5.40	-35.12
CCC1=NN(C)C(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698398	0	31	-1.0	-37.29	294.43	4.41	-32.88
CCC1=NN(C)C(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698398	1	31	-1.0	-37.28	294.49	4.42	-32.86
CC1=CC=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698399	0	28	-1.0	-39.30	261.80	5.94	-33.36
CC1=CC=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698399	1	28	-1.0	-39.32	261.86	5.96	-33.36
C1=CC=C(C2=NSC(SCCC3=NN=N[N-]3)=N2)C=C1	REAL250004698400	0	28	-1.0	-38.00	278.66	5.23	-32.77
C1=CC=C(C2=NSC(SCCC3=N[N-]N=N3)=N2)C=C1	REAL250004698400	1	28	-1.0	-37.98	278.60	5.22	-32.76
O=[N+]([O-])C1=C(SCCC2=N[N-]N=N2)SC=C1	REAL250004698401	0	22	-1.0	-38.21	237.14	3.99	-34.22
O=[N+]([O-])C1=C(SCCC2=NN=N[N-]2)SC=C1	REAL250004698401	1	22	-1.0	-38.19	237.19	4.00	-34.19
CCC1=NC(SCCC2=N[N-]N=N2)=C2C=CSC2=N1	REAL250004698402	0	30	-1.0	-41.15	289.11	4.83	-36.32
CCC1=NC(SCCC2=NN=N[N-]2)=C2C=CSC2=N1	REAL250004698402	1	30	-1.0	-41.13	289.16	4.85	-36.28
O=[N+]([O-])C1=CC(Cl)=CN=C1SCCC1=NN=N[N-]1	REAL250004698403	0	24	-1.0	-37.83	255.47	4.21	-33.62
O=[N+]([O-])C1=CC(Cl)=CN=C1SCCC1=N[N-]N=N1	REAL250004698403	1	24	-1.0	-37.81	255.41	4.20	-33.61
CC(C)C1=CC(SCCC2=N[N-]N=N2)=NC(C(C)C)=N1	REAL250004698404	0	39	-1.0	-39.68	332.91	5.99	-33.69
CC(C)C1=CC(SCCC2=NN=N[N-]2)=NC(C(C)C)=N1	REAL250004698404	1	39	-1.0	-39.73	332.96	6.01	-33.72
COCC1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698405	0	28	-1.0	-39.26	262.43	2.84	-36.42
COCC1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698405	1	28	-1.0	-39.26	262.49	2.86	-36.40
C(CC1=N[N-]N=N1)SC1=C2CCCC2=NC(C2CC2)=N1	REAL250004698406	0	35	-1.0	-42.31	306.69	6.49	-35.82
C(CC1=NN=N[N-]1)SC1=C2CCCC2=NC(C2CC2)=N1	REAL250004698406	1	35	-1.0	-42.33	306.75	6.50	-35.83
COCC1=NC(OC)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698407	0	32	-1.0	-40.37	297.01	0.40	-39.97
COCC1=NC(OC)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698407	1	32	-1.0	-40.37	297.07	0.42	-39.95
CCC1=CC(C)=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698408	0	30	-1.0	-41.94	273.31	4.34	-37.60
CCC1=CC(C)=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698408	1	30	-1.0	-41.98	273.37	4.35	-37.63
CC(=O)C1=CC=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698409	0	30	-1.0	-40.89	280.30	5.64	-35.25
CC(=O)C1=CC=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698409	1	30	-1.0	-40.84	280.35	5.66	-35.18
C1=CC=C(CC2=NC=CC(SCCC3=N[N-]N=N3)=N2)C=C1	REAL250004698410	0	34	-1.0	-42.14	312.43	6.59	-35.55
C1=CC=C(CC2=NC=CC(SCCC3=NN=N[N-]3)=N2)C=C1	REAL250004698410	1	34	-1.0	-42.16	312.49	6.60	-35.56
CCN1C=CN=C(SCCC2=NN=N[N-]2)C1=O	REAL250004698411	0	28	-1.0	-47.39	261.47	2.99	-44.40
CCN1C=CN=C(SCCC2=N[N-]N=N2)C1=O	REAL250004698411	1	28	-1.0	-47.39	261.41	2.98	-44.41
CCOC(=O)C1=CN=C(SCCC2=N[N-]N=N2)N=C1C	REAL250004698412	0	33	-1.0	-38.20	302.55	4.41	-33.79
CCOC(=O)C1=CN=C(SCCC2=NN=N[N-]2)N=C1C	REAL250004698412	1	33	-1.0	-38.19	302.61	4.42	-33.77
CC(C)C1=NC(SCCC2=N[N-]N=N2)=NC(N(C)C)=N1	REAL250004698413	0	37	-1.0	-40.07	324.23	7.33	-32.74
CC(C)C1=NC(SCCC2=NN=N[N-]2)=NC(N(C)C)=N1	REAL250004698413	1	37	-1.0	-40.08	324.28	7.35	-32.73
CC(=O)C1=CC([N+](=O)[O-])=C(SCCC2=N[N-]N=N2)S1	REAL250004698414	0	27	-1.0	-36.89	276.67	5.01	-31.88
CC(=O)C1=CC([N+](=O)[O-])=C(SCCC2=NN=N[N-]2)S1	REAL250004698414	1	27	-1.0	-36.91	276.73	5.02	-31.89
COC1=CC=CC2=NC=NC(SCCC3=NN=N[N-]3)=C12	REAL250004698415	0	31	-1.0	-44.35	279.89	4.66	-39.69
COC1=CC=CC2=NC=NC(SCCC3=N[N-]N=N3)=C12	REAL250004698415	1	31	-1.0	-44.38	279.83	4.64	-39.74
C1=CC=C(C2=NN=C(SCCC3=N[N-]N=N3)S2)N=C1	REAL250004698416	0	27	-1.0	-44.17	275.76	2.94	-41.23
C1=CC=C(C2=NN=C(SCCC3=NN=N[N-]3)S2)N=C1	REAL250004698416	1	27	-1.0	-44.17	275.82	2.96	-41.21
CC1=CC2=C(SCCC3=NN=N[N-]3)N=CN=C2S1	REAL250004698417	0	27	-1.0	-40.43	267.68	5.08	-35.35
CC1=CC2=C(SCCC3=N[N-]N=N3)N=CN=C2S1	REAL250004698417	1	27	-1.0	-40.44	267.62	5.06	-35.38
CCC1=NC=NC(SCCC2=N[N-]N=N2)=C1F	REAL250004698418	0	27	-1.0	-37.42	257.30	4.41	-33.01
CCC1=NC=NC(SCCC2=NN=N[N-]2)=C1F	REAL250004698418	1	27	-1.0	-37.43	257.36	4.42	-33.01
N#CC1=CC=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698419	0	26	-1.0	-37.70	261.19	5.67	-32.03
N#CC1=CC=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698419	1	26	-1.0	-37.70	261.24	5.68	-32.02
ClC1=CC(SCCC2=N[N-]N=N2)=NC(C2CC2)=N1	REAL250004698420	0	28	-1.0	-37.67	278.48	5.08	-32.59
ClC1=CC(SCCC2=NN=N[N-]2)=NC(C2CC2)=N1	REAL250004698420	1	28	-1.0	-37.65	278.54	5.09	-32.56
FC(F)(F)C1=CC=C(SCCC2=NN=N[N-]2)N=N1	REAL250004698421	0	24	-1.0	-42.90	250.44	3.08	-39.82
FC(F)(F)C1=CC=C(SCCC2=N[N-]N=N2)N=N1	REAL250004698421	1	24	-1.0	-42.91	250.38	3.07	-39.84
N#CC1=CC([N+](=O)[O-])=CC=C1SCCC1=N[N-]N=N1	REAL250004698422	0	26	-1.0	-35.51	264.39	5.71	-29.80
N#CC1=CC([N+](=O)[O-])=CC=C1SCCC1=NN=N[N-]1	REAL250004698422	1	26	-1.0	-35.51	264.45	5.73	-29.78
FC(F)(F)C1=CC=C(SCCC2=NN=N[N-]2)N=N1	REAL250004698423	0	24	-1.0	-42.90	250.44	3.08	-39.82
FC(F)(F)C1=CC=C(SCCC2=N[N-]N=N2)N=N1	REAL250004698423	1	24	-1.0	-42.91	250.38	3.07	-39.84
N#CC1=CC=C([N+](=O)[O-])C(SCCC2=N[N-]N=N2)=C1	REAL250004698424	0	26	-1.0	-40.89	261.17	5.68	-35.21
N#CC1=CC=C([N+](=O)[O-])C(SCCC2=NN=N[N-]2)=C1	REAL250004698424	1	26	-1.0	-40.90	261.23	5.69	-35.21
CC1=CSC2=NC(C)=NC(SCCC3=N[N-]N=N3)=C12	REAL250004698425	0	30	-1.0	-41.88	282.62	4.57	-37.31
CC1=CSC2=NC(C)=NC(SCCC3=NN=N[N-]3)=C12	REAL250004698425	1	30	-1.0	-41.91	282.68	4.59	-37.32
CS(=O)(=O)C1=CC=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698426	0	28	-1.0	-47.51	275.78	0.67	-46.84
CS(=O)(=O)C1=CC=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698426	1	28	-1.0	-47.55	275.72	0.66	-46.89
CC(C)(C)C1=CC=C(C#N)C(SCCC2=NN=N[N-]2)=N1	REAL250004698427	0	35	-1.0	-42.74	312.99	6.11	-36.63
CC(C)(C)C1=CC=C(C#N)C(SCCC2=N[N-]N=N2)=N1	REAL250004698427	1	35	-1.0	-42.74	312.93	6.10	-36.64
CCOC1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698428	0	28	-1.0	-37.96	263.43	2.42	-35.54
CCOC1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698428	1	28	-1.0	-37.94	263.37	2.41	-35.53
CC1=CC(C(F)(F)F)=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698429	0	27	-1.0	-38.86	271.45	4.02	-34.84
CC1=CC(C(F)(F)F)=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698429	1	27	-1.0	-38.84	271.51	4.03	-34.81
CC1=C(Cl)C=NC(SCCC2=N[N-]N=N2)=C1C#N	REAL250004698430	0	26	-1.0	-37.49	267.41	4.47	-33.02
CC1=C(Cl)C=NC(SCCC2=NN=N[N-]2)=C1C#N	REAL250004698430	1	26	-1.0	-37.48	267.47	4.48	-33.00
CC(C)(C)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698431	0	33	-1.0	-40.38	291.24	4.95	-35.43
CC(C)(C)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698431	1	33	-1.0	-40.39	291.18	4.94	-35.45
N#CC1=C(Cl)N=C(SCCC2=NN=N[N-]2)S1	REAL250004698432	0	20	-1.0	-37.72	242.25	3.04	-34.68
N#CC1=C(Cl)N=C(SCCC2=N[N-]N=N2)S1	REAL250004698432	1	20	-1.0	-37.73	242.19	3.03	-34.70
O=[N+]([O-])C1=CC(Cl)=CC=C1SCCC1=N[N-]N=N1	REAL250004698433	0	25	-1.0	-36.07	257.12	5.80	-30.27
O=[N+]([O-])C1=CC(Cl)=CC=C1SCCC1=NN=N[N-]1	REAL250004698433	1	25	-1.0	-36.06	257.17	5.81	-30.25
CC1=CSC2=C(SCCC3=NN=N[N-]3)N=CN=C12	REAL250004698434	0	27	-1.0	-40.86	267.20	4.90	-35.96
CC1=CSC2=C(SCCC3=N[N-]N=N3)N=CN=C12	REAL250004698434	1	27	-1.0	-40.84	267.14	4.89	-35.95
FC(F)(F)C1=CC=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698435	0	25	-1.0	-38.66	253.80	4.14	-34.52
FC(F)(F)C1=CC=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698435	1	25	-1.0	-38.62	253.74	4.12	-34.50
O=[N+]([O-])C1=CN=C(SCCC2=NN=N[N-]2)S1	REAL250004698436	0	21	-1.0	-36.39	234.83	2.93	-33.46
O=[N+]([O-])C1=CN=C(SCCC2=N[N-]N=N2)S1	REAL250004698436	1	21	-1.0	-36.33	234.77	2.91	-33.42
CC1=NC(SCCC2=N[N-]N=N2)=CC=C1[N+](=O)[O-]	REAL250004698437	0	27	-1.0	-38.73	259.45	4.30	-34.43
CC1=NC(SCCC2=NN=N[N-]2)=CC=C1[N+](=O)[O-]	REAL250004698437	1	27	-1.0	-38.75	259.51	4.32	-34.43
CCOC(=O)C1=CN=C(SCCC2=NN=N[N-]2)C=N1	REAL250004698438	0	30	-1.0	-39.73	286.77	2.91	-36.82
CCOC(=O)C1=CN=C(SCCC2=N[N-]N=N2)C=N1	REAL250004698438	1	30	-1.0	-39.66	286.71	2.89	-36.77
CCC1=NN=C(SCCC2=N[N-]N=N2)N=C1CC	REAL250004698439	0	32	-1.0	-44.38	284.41	3.62	-40.76
CCC1=NN=C(SCCC2=NN=N[N-]2)N=C1CC	REAL250004698439	1	32	-1.0	-44.40	284.46	3.63	-40.77
N#CC1=CC=CC(C#N)=C1SCCC1=NN=N[N-]1	REAL250004698440	0	25	-1.0	-47.44	259.76	5.46	-41.98
N#CC1=CC=CC(C#N)=C1SCCC1=N[N-]N=N1	REAL250004698440	1	25	-1.0	-47.45	259.71	5.45	-42.00
CC(C)(C)C1=NSC(SCCC2=NN=N[N-]2)=N1	REAL250004698441	0	30	-1.0	-36.31	281.33	3.81	-32.50
CC(C)(C)C1=NSC(SCCC2=N[N-]N=N2)=N1	REAL250004698441	1	30	-1.0	-36.31	281.27	3.79	-32.52
COC(=O)C1=CN=CN=C1SCCC1=NN=N[N-]1	REAL250004698442	0	27	-1.0	-41.24	260.09	3.58	-37.66
COC(=O)C1=CN=CN=C1SCCC1=N[N-]N=N1	REAL250004698442	1	27	-1.0	-41.25	260.04	3.57	-37.68
C1=CC2=NC=NC(SCCC3=NN=N[N-]3)=C2S1	REAL250004698443	0	24	-1.0	-40.96	245.63	4.24	-36.72
C1=CC2=NC=NC(SCCC3=N[N-]N=N3)=C2S1	REAL250004698443	1	24	-1.0	-40.96	245.58	4.22	-36.74
CCOC(=O)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698444	0	30	-1.0	-49.13	287.77	3.98	-45.15
CCOC(=O)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698444	1	30	-1.0	-49.13	287.71	3.97	-45.16
COC(=O)C1=CN=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698445	0	27	-1.0	-38.64	264.29	2.98	-35.66
COC(=O)C1=CN=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698445	1	27	-1.0	-38.66	264.23	2.97	-35.69
COC(=O)CC1=CC=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698446	0	30	-1.0	-48.67	284.91	3.86	-44.81
COC(=O)CC1=CC=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698446	1	30	-1.0	-48.71	284.97	3.87	-44.84
FC1=C2N=C(SCCC3=NN=N[N-]3)OC2=CC=C1	REAL250004698447	0	25	-1.0	-41.94	248.74	1.82	-40.12
FC1=C2N=C(SCCC3=N[N-]N=N3)OC2=CC=C1	REAL250004698447	1	25	-1.0	-41.91	248.68	1.81	-40.10
CN1N=CC2=C(SCCC3=NN=N[N-]3)N=CN=C21	REAL250004698448	0	27	-1.0	-40.07	258.41	3.92	-36.15
CN1N=CC2=C(SCCC3=N[N-]N=N3)N=CN=C21	REAL250004698448	1	27	-1.0	-40.06	258.36	3.90	-36.16
FC(F)(F)C1=NSC(SCCC2=NN=N[N-]2)=N1	REAL250004698449	0	21	-1.0	-33.28	239.69	2.36	-30.92
FC(F)(F)C1=NSC(SCCC2=N[N-]N=N2)=N1	REAL250004698449	1	21	-1.0	-33.29	239.63	2.34	-30.95
CC1=NN=C(SCCC2=N[N-]N=N2)C(C#N)=C1C	REAL250004698450	0	28	-1.0	-43.29	265.81	3.36	-39.93
CC1=NN=C(SCCC2=NN=N[N-]2)C(C#N)=C1C	REAL250004698450	1	28	-1.0	-43.26	265.87	3.38	-39.88
CC1=CC(SCCC2=N[N-]N=N2)=NC(CO)=N1	REAL250004698451	0	28	-1.0	-43.38	264.12	0.16	-43.22
CC1=CC(SCCC2=NN=N[N-]2)=NC(CO)=N1	REAL250004698451	1	28	-1.0	-43.41	264.18	0.17	-43.24
CC1=NOC2=NC=NC(SCCC3=N[N-]N=N3)=C12	REAL250004698452	0	26	-1.0	-38.24	249.73	2.10	-36.14
CC1=NOC2=NC=NC(SCCC3=NN=N[N-]3)=C12	REAL250004698452	1	26	-1.0	-38.25	249.79	2.12	-36.13
CC1=C2SC(SCCC3=N[N-]N=N3)=NC2=CC=C1	REAL250004698453	0	28	-1.0	-42.15	272.33	5.05	-37.10
CC1=C2SC(SCCC3=NN=N[N-]3)=NC2=CC=C1	REAL250004698453	1	28	-1.0	-42.18	272.39	5.07	-37.11
O=[N+]([O-])C1=CC=C(Cl)C=C1SCCC1=N[N-]N=N1	REAL250004698454	0	25	-1.0	-37.94	257.13	5.80	-32.14
O=[N+]([O-])C1=CC=C(Cl)C=C1SCCC1=NN=N[N-]1	REAL250004698454	1	25	-1.0	-37.95	257.18	5.81	-32.14
COC(=O)C1=CC(C)=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698455	0	30	-1.0	-41.87	286.80	3.54	-38.33
COC(=O)C1=CC(C)=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698455	1	30	-1.0	-41.85	286.85	3.56	-38.29
CCN1N=C(C)C([N+](=O)[O-])=C1SCCC1=N[N-]N=N1	REAL250004698456	0	31	-1.0	-41.26	293.72	4.55	-36.71
CCN1N=C(C)C([N+](=O)[O-])=C1SCCC1=NN=N[N-]1	REAL250004698456	1	31	-1.0	-41.26	293.77	4.56	-36.70
O=[N+]([O-])C1=CC=C2NC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698457	0	28	-1.0	-45.12	274.36	4.38	-40.74
O=[N+]([O-])C1=CC=C2NC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698457	1	28	-1.0	-45.15	274.42	4.39	-40.76
NC(=O)C1=CC=NC(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698458	0	28	-1.0	-51.95	276.55	1.58	-50.37
NC(=O)C1=CC=NC(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698458	1	28	-1.0	-51.91	276.49	1.57	-50.34
O=[N+]([O-])C1=CN=CC(Cl)=C1SCCC1=NN=N[N-]1	REAL250004698459	0	24	-1.0	-38.93	255.19	4.10	-34.83
O=[N+]([O-])C1=CN=CC(Cl)=C1SCCC1=N[N-]N=N1	REAL250004698459	1	24	-1.0	-38.89	255.13	4.09	-34.80
BrC1=CN=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698460	0	21	-1.0	-37.53	230.54	2.94	-34.59
BrC1=CN=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698460	1	21	-1.0	-37.50	230.49	2.93	-34.57
COC(=O)C1=CN=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698461	0	27	-1.0	-38.64	264.29	2.98	-35.66
COC(=O)C1=CN=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698461	1	27	-1.0	-38.66	264.23	2.97	-35.69
COC(=O)C1=CC=C(SCCC2=NN=N[N-]2)C(C#N)=N1	REAL250004698462	0	29	-1.0	-36.47	286.04	3.79	-32.68
COC(=O)C1=CC=C(SCCC2=N[N-]N=N2)C(C#N)=N1	REAL250004698462	1	29	-1.0	-36.46	285.98	3.78	-32.68
O=[N+]([O-])C1=CN=CC(Cl)=C1SCCC1=NN=N[N-]1	REAL250004698463	0	24	-1.0	-38.93	255.19	4.10	-34.83
O=[N+]([O-])C1=CN=CC(Cl)=C1SCCC1=N[N-]N=N1	REAL250004698463	1	24	-1.0	-38.89	255.13	4.09	-34.80
O=[N+]([O-])C1=CC=[N+]([O-])C=C1SCCC1=N[N-]N=N1	REAL250004698464	0	25	-1.0	-47.03	248.06	3.89	-43.14
O=[N+]([O-])C1=CC=[N+]([O-])C=C1SCCC1=NN=N[N-]1	REAL250004698464	1	25	-1.0	-47.04	248.12	3.91	-43.13
CC1=NSC(SCCC2=N[N-]N=N2)=C1C#N	REAL250004698465	0	23	-1.0	-34.75	244.36	3.48	-31.27
CC1=NSC(SCCC2=NN=N[N-]2)=C1C#N	REAL250004698465	1	23	-1.0	-34.77	244.42	3.50	-31.27
O=[N+]([O-])C1=CC=CC(F)=C1SCCC1=N[N-]N=N1	REAL250004698466	0	25	-1.0	-45.74	250.47	5.45	-40.29
O=[N+]([O-])C1=CC=CC(F)=C1SCCC1=NN=N[N-]1	REAL250004698466	1	25	-1.0	-45.70	250.52	5.47	-40.23
O=[N+]([O-])C1=CC=CC([N+](=O)[O-])=C1SCCC1=N[N-]N=N1	REAL250004698467	0	27	-1.0	-48.73	268.33	5.92	-42.81
O=[N+]([O-])C1=CC=CC([N+](=O)[O-])=C1SCCC1=NN=N[N-]1	REAL250004698467	1	27	-1.0	-48.72	268.39	5.94	-42.78
CCC1=NC(C)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698468	0	30	-1.0	-40.38	274.20	4.20	-36.18
CCC1=NC(C)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698468	1	30	-1.0	-40.38	274.25	4.21	-36.17
C1=CC2=C(SCCC3=NN=N[N-]3)N=CN=C2C=N1	REAL250004698469	0	26	-1.0	-39.31	248.61	3.32	-35.99
C1=CC2=C(SCCC3=N[N-]N=N3)N=CN=C2C=N1	REAL250004698469	1	26	-1.0	-39.25	248.55	3.30	-35.95
N#CC1=CC=CC(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698470	0	26	-1.0	-41.30	266.63	5.98	-35.32
N#CC1=CC=CC(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698470	1	26	-1.0	-41.30	266.69	5.99	-35.31
CCC1=NC(C#N)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698471	0	28	-1.0	-36.96	273.55	3.89	-33.07
CCC1=NC(C#N)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698471	1	28	-1.0	-36.94	273.60	3.91	-33.03
CC1=C2OC(SCCC3=N[N-]N=N3)=NC2=CC=C1	REAL250004698472	0	28	-1.0	-43.06	263.53	2.62	-40.44
CC1=C2OC(SCCC3=NN=N[N-]3)=NC2=CC=C1	REAL250004698472	1	28	-1.0	-43.06	263.59	2.63	-40.43
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698473	0	27	-1.0	-35.42	268.60	5.95	-29.47
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698473	1	27	-1.0	-35.41	268.66	5.96	-29.45
FC(F)(F)C1=NN=C(SCCC2=NN=N[N-]2)S1	REAL250004698474	0	21	-1.0	-37.96	241.44	2.18	-35.78
FC(F)(F)C1=NN=C(SCCC2=N[N-]N=N2)S1	REAL250004698474	1	21	-1.0	-37.94	241.39	2.17	-35.77
FC(F)(F)C1=CC=C(SCCC2=NN=N[N-]2)N=N1	REAL250004698475	0	24	-1.0	-42.90	250.44	3.08	-39.82
FC(F)(F)C1=CC=C(SCCC2=N[N-]N=N2)N=N1	REAL250004698475	1	24	-1.0	-42.91	250.38	3.07	-39.84
FC1=C2SC(SCCC3=NN=N[N-]3)=NC2=CC=C1	REAL250004698476	0	25	-1.0	-40.77	256.91	4.28	-36.49
FC1=C2SC(SCCC3=N[N-]N=N3)=NC2=CC=C1	REAL250004698476	1	25	-1.0	-40.71	256.85	4.26	-36.45
N#CC1=CC([N+](=O)[O-])=CC=C1SCCC1=N[N-]N=N1	REAL250004698477	0	26	-1.0	-35.51	264.39	5.71	-29.80
N#CC1=CC([N+](=O)[O-])=CC=C1SCCC1=NN=N[N-]1	REAL250004698477	1	26	-1.0	-35.51	264.45	5.73	-29.78
CC1=CC(SCCC2=N[N-]N=N2)=C(F)C=C1[N+](=O)[O-]	REAL250004698478	0	28	-1.0	-33.70	269.39	6.09	-27.61
CC1=CC(SCCC2=NN=N[N-]2)=C(F)C=C1[N+](=O)[O-]	REAL250004698478	1	28	-1.0	-33.72	269.44	6.10	-27.62
N#CC1=C(Cl)SC(SCCC2=NN=N[N-]2)=N1	REAL250004698479	0	20	-1.0	-33.10	241.13	2.76	-30.34
N#CC1=C(Cl)SC(SCCC2=N[N-]N=N2)=N1	REAL250004698479	1	20	-1.0	-33.09	241.08	2.74	-30.35
CCCC1=NSC(SCCC2=N[N-]N=N2)=N1	REAL250004698480	0	27	-1.0	-35.68	263.50	3.40	-32.28
CCCC1=NSC(SCCC2=NN=N[N-]2)=N1	REAL250004698480	1	27	-1.0	-35.69	263.56	3.41	-32.28
CC1=NC(SCCC2=N[N-]N=N2)=C(Cl)C=C1C#N	REAL250004698481	0	26	-1.0	-37.22	269.43	4.54	-32.68
CC1=NC(SCCC2=NN=N[N-]2)=C(Cl)C=C1C#N	REAL250004698481	1	26	-1.0	-37.21	269.49	4.55	-32.66
CCCC1=NSC(SCCC2=N[N-]N=N2)=N1	REAL250004698482	0	27	-1.0	-35.68	263.50	3.40	-32.28
CCCC1=NSC(SCCC2=NN=N[N-]2)=N1	REAL250004698482	1	27	-1.0	-35.69	263.56	3.41	-32.28
C1=NC2=C(SCCC3=NN=N[N-]3)N=CN=C2N1C1CC1	REAL250004698483	0	31	-1.0	-45.25	287.02	6.71	-38.54
C1=NC2=C(SCCC3=N[N-]N=N3)N=CN=C2N1C1CC1	REAL250004698483	1	31	-1.0	-45.24	286.97	6.70	-38.54
COC(=O)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698484	0	27	-1.0	-49.17	265.90	3.06	-46.11
COC(=O)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698484	1	27	-1.0	-49.17	265.85	3.04	-46.13
CCOC(=O)C1=CN=C(SCCC2=NN=N[N-]2)S1	REAL250004698485	0	28	-1.0	-39.21	282.14	3.78	-35.43
CCOC(=O)C1=CN=C(SCCC2=N[N-]N=N2)S1	REAL250004698485	1	28	-1.0	-39.17	282.08	3.77	-35.40
ClC1=CN=NC(SCCC2=NN=N[N-]2)=C1Cl	REAL250004698486	0	21	-1.0	-38.37	240.64	2.99	-35.38
ClC1=CN=NC(SCCC2=N[N-]N=N2)=C1Cl	REAL250004698486	1	21	-1.0	-38.37	240.59	2.97	-35.40
CC(C)(C)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698487	0	33	-1.0	-39.19	288.89	5.63	-33.56
CC(C)(C)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698487	1	33	-1.0	-39.18	288.83	5.61	-33.57
CCN1C(C)=NC([N+](=O)[O-])=C1SCCC1=N[N-]N=N1	REAL250004698488	0	31	-1.0	-48.94	286.55	6.16	-42.78
CCN1C(C)=NC([N+](=O)[O-])=C1SCCC1=NN=N[N-]1	REAL250004698488	1	31	-1.0	-48.96	286.61	6.17	-42.79
CCOC1=CC(SCCC2=N[N-]N=N2)=NC(C)=N1	REAL250004698489	0	31	-1.0	-38.37	285.21	2.37	-36.00
CCOC1=CC(SCCC2=NN=N[N-]2)=NC(C)=N1	REAL250004698489	1	31	-1.0	-38.32	285.27	2.38	-35.94
O=[N+]([O-])C1=CN=C(SCCC2=NN=N[N-]2)C(F)=C1	REAL250004698490	0	24	-1.0	-35.78	249.07	3.89	-31.89
O=[N+]([O-])C1=CN=C(SCCC2=N[N-]N=N2)C(F)=C1	REAL250004698490	1	24	-1.0	-35.77	249.01	3.87	-31.90
CC1=CSC2=NC=NC(SCCC3=NN=N[N-]3)=C12	REAL250004698491	0	27	-1.0	-41.39	260.86	4.63	-36.76
CC1=CSC2=NC=NC(SCCC3=N[N-]N=N3)=C12	REAL250004698491	1	27	-1.0	-41.40	260.80	4.62	-36.78
CN1N=NC2=C(SCCC3=NN=N[N-]3)N=CN=C21	REAL250004698492	0	26	-1.0	-39.67	253.36	2.47	-37.20
CN1N=NC2=C(SCCC3=N[N-]N=N3)N=CN=C21	REAL250004698492	1	26	-1.0	-39.66	253.30	2.45	-37.21
C1=NC2=C(SCCC3=NN=N[N-]3)N=CN=C2S1	REAL250004698493	0	23	-1.0	-42.01	240.82	2.39	-39.62
C1=NC2=C(SCCC3=N[N-]N=N3)N=CN=C2S1	REAL250004698493	1	23	-1.0	-42.00	240.77	2.37	-39.63
COC(=O)C1=CC=C(SCCC2=NN=N[N-]2)N=N1	REAL250004698494	0	27	-1.0	-43.59	265.18	2.64	-40.95
COC(=O)C1=CC=C(SCCC2=N[N-]N=N2)N=N1	REAL250004698494	1	27	-1.0	-43.53	265.12	2.62	-40.91
CC1=CC(SCCC2=N[N-]N=N2)=NC(C)=C1C#N	REAL250004698495	0	29	-1.0	-39.20	273.80	4.60	-34.60
CC1=CC(SCCC2=NN=N[N-]2)=NC(C)=C1C#N	REAL250004698495	1	29	-1.0	-39.18	273.86	4.61	-34.57
CC1=CC(SCCC2=N[N-]N=N2)=C([N+](=O)[O-])S1	REAL250004698496	0	25	-1.0	-37.85	255.79	5.27	-32.58
CC1=CC(SCCC2=NN=N[N-]2)=C([N+](=O)[O-])S1	REAL250004698496	1	25	-1.0	-37.86	255.84	5.29	-32.57
N#CC1=CC=C([N+](=O)[O-])C(SCCC2=N[N-]N=N2)=C1	REAL250004698498	0	26	-1.0	-40.89	261.17	5.68	-35.21
N#CC1=CC=C([N+](=O)[O-])C(SCCC2=NN=N[N-]2)=C1	REAL250004698498	1	26	-1.0	-40.90	261.23	5.69	-35.21
N#CC1=CN=C(SCCC2=NN=N[N-]2)C(F)=C1	REAL250004698499	0	23	-1.0	-37.98	240.99	3.69	-34.29
N#CC1=CN=C(SCCC2=N[N-]N=N2)C(F)=C1	REAL250004698499	1	23	-1.0	-37.96	240.93	3.67	-34.29
O=[N+]([O-])C1=CC=CC([N+](=O)[O-])=C1SCCC1=N[N-]N=N1	REAL250004698500	0	27	-1.0	-48.73	268.33	5.92	-42.81
O=[N+]([O-])C1=CC=CC([N+](=O)[O-])=C1SCCC1=NN=N[N-]1	REAL250004698500	1	27	-1.0	-48.72	268.39	5.94	-42.78
CC1=CC(SCCC2=N[N-]N=N2)=C(C#N)C=C1[N+](=O)[O-]	REAL250004698501	0	29	-1.0	-34.89	282.98	6.33	-28.56
CC1=CC(SCCC2=NN=N[N-]2)=C(C#N)C=C1[N+](=O)[O-]	REAL250004698501	1	29	-1.0	-34.94	283.04	6.35	-28.59
CC1=NC(SCCC2=N[N-]N=N2)=NC=C1[N+](=O)[O-]	REAL250004698502	0	26	-1.0	-36.64	254.06	3.44	-33.20
CC1=NC(SCCC2=NN=N[N-]2)=NC=C1[N+](=O)[O-]	REAL250004698502	1	26	-1.0	-36.65	254.12	3.45	-33.20
C(CC1=N[N-]N=N1)SC1=NC(C2CCCCC2)=NS1	REAL250004698503	0	34	-1.0	-35.82	304.02	5.04	-30.78
C(CC1=NN=N[N-]1)SC1=NC(C2CCCCC2)=NS1	REAL250004698503	1	34	-1.0	-35.80	304.08	5.05	-30.75
C(CC1=N[N-]N=N1)SC1=NC(C2CCCC2)=NS1	REAL250004698504	0	31	-1.0	-36.18	285.22	4.39	-31.79
C(CC1=NN=N[N-]1)SC1=NC(C2CCCC2)=NS1	REAL250004698504	1	31	-1.0	-36.19	285.28	4.41	-31.78
N#CC1=CC=CC([N+](=O)[O-])=C1SCCC1=N[N-]N=N1	REAL250004698505	0	26	-1.0	-48.45	264.12	5.68	-42.77
N#CC1=CC=CC([N+](=O)[O-])=C1SCCC1=NN=N[N-]1	REAL250004698505	1	26	-1.0	-48.47	264.18	5.70	-42.77
FC1=C(Cl)N=C(Cl)N=C1SCCC1=NN=N[N-]1	REAL250004698506	0	21	-1.0	-34.27	248.65	3.31	-30.96
FC1=C(Cl)N=C(Cl)N=C1SCCC1=N[N-]N=N1	REAL250004698506	1	21	-1.0	-34.28	248.59	3.29	-30.99
NC(=O)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698507	0	25	-1.0	-39.58	246.51	-0.13	-39.71
NC(=O)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698507	1	25	-1.0	-39.55	246.45	-0.14	-39.69
C1=NC=C2C(SCCC3=NN=N[N-]3)=NC3=CC=CC=C3N12	REAL250004698508	0	31	-1.0	-45.35	286.67	6.53	-38.82
C1=NC=C2C(SCCC3=N[N-]N=N3)=NC3=CC=CC=C3N12	REAL250004698508	1	31	-1.0	-45.33	286.61	6.51	-38.82
COC(=O)C1=NC=NC(SCCC2=NN=N[N-]2)=C1OC	REAL250004698509	0	31	-1.0	-39.32	294.05	3.77	-35.55
COC(=O)C1=NC=NC(SCCC2=N[N-]N=N2)=C1OC	REAL250004698509	1	31	-1.0	-39.32	293.99	3.75	-35.57
NC(=O)C1=NC=CN=C1SCCC1=NN=N[N-]1	REAL250004698510	0	25	-1.0	-45.23	241.64	-1.76	-46.99
NC(=O)C1=NC=CN=C1SCCC1=N[N-]N=N1	REAL250004698510	1	25	-1.0	-45.22	241.58	-1.78	-47.00
FC1=NC2=CC=CC=C2N=C1SCCC1=NN=N[N-]1	REAL250004698511	0	27	-1.0	-41.12	261.48	3.37	-37.75
FC1=NC2=CC=CC=C2N=C1SCCC1=N[N-]N=N1	REAL250004698511	1	27	-1.0	-41.12	261.43	3.36	-37.76
N#CC1=CC(SCCC2=N[N-]N=N2)=C([N+](=O)[O-])S1	REAL250004698512	0	23	-1.0	-36.30	255.05	5.04	-31.26
N#CC1=CC(SCCC2=NN=N[N-]2)=C([N+](=O)[O-])S1	REAL250004698512	1	23	-1.0	-36.31	255.10	5.06	-31.25
CCOC1=NC(SCCC2=NN=N[N-]2)=NC=C1Cl	REAL250004698513	0	28	-1.0	-37.05	279.54	2.28	-34.77
CCOC1=NC(SCCC2=N[N-]N=N2)=NC=C1Cl	REAL250004698513	1	28	-1.0	-37.01	279.49	2.26	-34.75
O=C1NC=CC(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698514	0	25	-1.0	-54.10	247.33	3.30	-50.80
O=C1NC=CC(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698514	1	25	-1.0	-54.14	247.38	3.31	-50.83
N#CC1=C(SCCC2=N[N-]N=N2)C=CC([N+](=O)[O-])=C1N	REAL250004698515	0	28	-1.0	-35.40	273.06	3.78	-31.62
N#CC1=C(SCCC2=NN=N[N-]2)C=CC([N+](=O)[O-])=C1N	REAL250004698515	1	28	-1.0	-35.42	273.12	3.80	-31.62
O=C1N=C(Cl)C=C(SCCC2=N[N-]N=N2)N1	REAL250004698516	0	22	-1.0	-42.40	233.19	0.12	-42.28
O=C1N=C(Cl)C=C(SCCC2=NN=N[N-]2)N1	REAL250004698516	1	22	-1.0	-42.43	233.24	0.13	-42.30
CC1=NN2C(=C1)N=C(Cl)C=C2SCCC1=N[N-]N=N1	REAL250004698517	0	28	-1.0	-37.27	276.87	4.52	-32.75
CC1=NN2C(=C1)N=C(Cl)C=C2SCCC1=NN=N[N-]1	REAL250004698517	1	28	-1.0	-37.32	276.92	4.54	-32.78
NC(=O)C1=CC(SCCC2=N[N-]N=N2)=CC=C1[N+](=O)[O-]	REAL250004698518	0	29	-1.0	-42.01	277.97	2.94	-39.07
NC(=O)C1=CC(SCCC2=NN=N[N-]2)=CC=C1[N+](=O)[O-]	REAL250004698518	1	29	-1.0	-42.01	278.03	2.96	-39.05
ClC1=CC2=NC=C(SCCC3=NN=N[N-]3)N=C2C=C1	REAL250004698519	0	27	-1.0	-38.85	272.37	3.95	-34.90
ClC1=CC2=NC=C(SCCC3=N[N-]N=N3)N=C2C=C1	REAL250004698519	1	27	-1.0	-38.84	272.32	3.94	-34.90
BrC1=CC=CN=C1SCCC1=NN=N[N-]1	REAL250004698520	0	22	-1.0	-40.39	234.17	3.74	-36.65
BrC1=CC=CN=C1SCCC1=N[N-]N=N1	REAL250004698520	1	22	-1.0	-40.41	234.12	3.73	-36.68
N#CC1=CC2=CC=CN=C2N=C1SCCC1=NN=N[N-]1	REAL250004698521	0	28	-1.0	-50.99	275.03	4.75	-46.24
N#CC1=CC2=CC=CN=C2N=C1SCCC1=N[N-]N=N1	REAL250004698521	1	28	-1.0	-51.00	274.97	4.73	-46.27
C(CC1=N[N-]N=N1)SC1=NC(CC2CC2)=NS1	REAL250004698522	0	28	-1.0	-35.93	273.60	4.17	-31.76
C(CC1=NN=N[N-]1)SC1=NC(CC2CC2)=NS1	REAL250004698522	1	28	-1.0	-35.98	273.66	4.18	-31.80
C(CC1=N[N-]N=N1)SC1=NC(C2CCOCC2)=NS1	REAL250004698523	0	32	-1.0	-36.83	294.75	2.64	-34.19
C(CC1=NN=N[N-]1)SC1=NC(C2CCOCC2)=NS1	REAL250004698523	1	32	-1.0	-36.82	294.81	2.65	-34.17
COC(=O)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698524	0	27	-1.0	-38.46	265.27	3.67	-34.79
COC(=O)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698524	1	27	-1.0	-38.49	265.21	3.65	-34.84
FC(F)(F)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698525	0	24	-1.0	-36.55	249.20	4.05	-32.50
FC(F)(F)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698525	1	24	-1.0	-36.56	249.14	4.04	-32.52
COC(=O)C1=CN=C(SCCC2=NN=N[N-]2)C=N1	REAL250004698526	0	27	-1.0	-39.84	264.90	1.98	-37.86
COC(=O)C1=CN=C(SCCC2=N[N-]N=N2)C=N1	REAL250004698526	1	27	-1.0	-39.83	264.85	1.97	-37.86
CC(C)CC1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698527	0	33	-1.0	-38.96	288.58	6.31	-32.65
CC(C)CC1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698527	1	33	-1.0	-38.92	288.64	6.32	-32.60
CCCCC1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698528	0	33	-1.0	-39.29	294.70	5.99	-33.30
CCCCC1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698528	1	33	-1.0	-39.30	294.75	6.00	-33.30
C1=NN2C(=N1)N=C1CCCC1=C2SCCC1=N[N-]N=N1	REAL250004698529	0	31	-1.0	-47.54	282.44	7.60	-39.94
C1=NN2C(=N1)N=C1CCCC1=C2SCCC1=NN=N[N-]1	REAL250004698529	1	31	-1.0	-47.57	282.50	7.62	-39.95
N#CC1=CC(F)=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698530	0	26	-1.0	-40.91	271.28	5.84	-35.07
N#CC1=CC(F)=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698530	1	26	-1.0	-40.93	271.34	5.86	-35.07
CCC(C)OC1=CC(SCCC2=N[N-]N=N2)=NC(C)=N1	REAL250004698531	0	37	-1.0	-38.44	326.10	4.08	-34.36
CCC(C)OC1=CC(SCCC2=NN=N[N-]2)=NC(C)=N1	REAL250004698531	1	37	-1.0	-38.50	326.16	4.09	-34.41
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698532	0	24	-1.0	-39.18	243.28	3.84	-35.34
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698532	1	24	-1.0	-39.15	243.22	3.82	-35.33
FC1=C2OC(SCCC3=NN=N[N-]3)=NC2=CC=C1	REAL250004698533	0	25	-1.0	-41.90	248.59	2.04	-39.86
FC1=C2OC(SCCC3=N[N-]N=N3)=NC2=CC=C1	REAL250004698533	1	25	-1.0	-41.96	248.54	2.02	-39.94
CC1=CC=C2SC(SCCC3=N[N-]N=N3)=NC2=C1C	REAL250004698534	0	31	-1.0	-39.90	288.25	5.45	-34.45
CC1=CC=C2SC(SCCC3=NN=N[N-]3)=NC2=C1C	REAL250004698534	1	31	-1.0	-39.92	288.30	5.46	-34.46
C1=CSC(C2=NC=CC(SCCC3=N[N-]N=N3)=N2)=N1	REAL250004698535	0	27	-1.0	-44.04	275.87	3.19	-40.85
C1=CSC(C2=NC=CC(SCCC3=NN=N[N-]3)=N2)=N1	REAL250004698535	1	27	-1.0	-44.07	275.92	3.20	-40.87
O=[N+]([O-])C1=NC=CC=C1SCCC1=NN=N[N-]1	REAL250004698536	0	24	-1.0	-42.19	234.39	4.50	-37.69
O=[N+]([O-])C1=NC=CC=C1SCCC1=N[N-]N=N1	REAL250004698536	1	24	-1.0	-42.17	234.33	4.49	-37.68
COC(C)(C)C1=NSC(SCCC2=NN=N[N-]2)=N1	REAL250004698537	0	31	-1.0	-37.84	287.16	2.03	-35.81
COC(C)(C)C1=NSC(SCCC2=N[N-]N=N2)=N1	REAL250004698537	1	31	-1.0	-37.81	287.10	2.02	-35.79
O=[N+]([O-])C1=C(SCCC2=N[N-]N=N2)C=CS1	REAL250004698538	0	22	-1.0	-38.36	233.90	4.47	-33.89
O=[N+]([O-])C1=C(SCCC2=NN=N[N-]2)C=CS1	REAL250004698538	1	22	-1.0	-38.36	233.96	4.48	-33.88
N#CC1=C2C=CSC2=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698539	0	26	-1.0	-39.33	271.48	4.98	-34.35
N#CC1=C2C=CSC2=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698539	1	26	-1.0	-39.31	271.43	4.97	-34.34
N#CC1=CC(SCCC2=N[N-]N=N2)=NC(C2CC2)=N1	REAL250004698540	0	29	-1.0	-37.43	282.58	4.96	-32.47
N#CC1=CC(SCCC2=NN=N[N-]2)=NC(C2CC2)=N1	REAL250004698540	1	29	-1.0	-37.43	282.64	4.98	-32.45
N#CC1=CC([N+](=O)[O-])=C(SCCC2=N[N-]N=N2)C=C1F	REAL250004698541	0	26	-1.0	-36.13	267.06	5.70	-30.43
N#CC1=CC([N+](=O)[O-])=C(SCCC2=NN=N[N-]2)C=C1F	REAL250004698541	1	26	-1.0	-36.12	267.12	5.71	-30.41
CC1=CC(C(F)(F)F)=CN=C1SCCC1=NN=N[N-]1	REAL250004698542	0	28	-1.0	-39.13	272.61	4.74	-34.39
CC1=CC(C(F)(F)F)=CN=C1SCCC1=N[N-]N=N1	REAL250004698542	1	28	-1.0	-39.13	272.55	4.73	-34.40
O=[N+]([O-])C1=CC(CO)=C(SCCC2=N[N-]N=N2)C=C1F	REAL250004698543	0	29	-1.0	-39.28	277.47	2.94	-36.34
O=[N+]([O-])C1=CC(CO)=C(SCCC2=NN=N[N-]2)C=C1F	REAL250004698543	1	29	-1.0	-39.30	277.53	2.96	-36.34
FC1=CC=C2N=C(SCCC3=NN=N[N-]3)SC2=C1	REAL250004698544	0	25	-1.0	-38.15	258.45	4.52	-33.63
FC1=CC=C2N=C(SCCC3=N[N-]N=N3)SC2=C1	REAL250004698544	1	25	-1.0	-38.12	258.39	4.51	-33.61
CCCOC1=CC=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698545	0	31	-1.0	-39.18	284.85	2.53	-36.65
CCCOC1=CC=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698545	1	31	-1.0	-39.14	284.80	2.51	-36.63
O=[N+]([O-])C1=CC=C(SCCC2=N[N-]N=N2)C(F)=C1	REAL250004698546	0	25	-1.0	-34.06	250.74	5.47	-28.59
O=[N+]([O-])C1=CC=C(SCCC2=NN=N[N-]2)C(F)=C1	REAL250004698546	1	25	-1.0	-34.09	250.80	5.48	-28.61
C1=CC=C(C2=CC(SCCC3=NN=N[N-]3)=NC=N2)C=C1	REAL250004698547	0	31	-1.0	-40.70	286.44	6.66	-34.04
C1=CC=C(C2=CC(SCCC3=N[N-]N=N3)=NC=N2)C=C1	REAL250004698547	1	31	-1.0	-40.68	286.38	6.65	-34.03
O=C1NN=C(Cl)C=C1SCCC1=N[N-]N=N1	REAL250004698548	0	22	-1.0	-35.40	233.31	0.56	-34.84
O=C1NN=C(Cl)C=C1SCCC1=NN=N[N-]1	REAL250004698548	1	22	-1.0	-35.36	233.36	0.57	-34.79
O=C1NN=C(Cl)C=C1SCCC1=N[N-]N=N1	REAL250004698549	0	22	-1.0	-35.40	233.31	0.56	-34.84
O=C1NN=C(Cl)C=C1SCCC1=NN=N[N-]1	REAL250004698549	1	22	-1.0	-35.36	233.36	0.57	-34.79
CC1=NN2C(=N1)N=C(C)C=C2SCCC1=N[N-]N=N1	REAL250004698550	0	30	-1.0	-40.34	276.43	6.09	-34.25
CC1=NN2C(=N1)N=C(C)C=C2SCCC1=NN=N[N-]1	REAL250004698550	1	30	-1.0	-40.33	276.49	6.11	-34.22
FC(F)C1=NC2=NC=NN2C(SCCC2=N[N-]N=N2)=C1	REAL250004698551	0	27	-1.0	-39.67	266.02	6.49	-33.18
FC(F)C1=NC2=NC=NN2C(SCCC2=NN=N[N-]2)=C1	REAL250004698551	1	27	-1.0	-39.72	266.08	6.51	-33.21
CCOC(=O)C1=CC(SCCC2=N[N-]N=N2)=NC(C)=N1	REAL250004698552	0	33	-1.0	-38.46	308.90	4.52	-33.94
CCOC(=O)C1=CC(SCCC2=NN=N[N-]2)=NC(C)=N1	REAL250004698552	1	33	-1.0	-38.46	308.96	4.53	-33.93
COC(=O)C1=CN=C(SCCC2=NN=N[N-]2)C(Cl)=C1	REAL250004698553	0	28	-1.0	-38.06	284.17	4.32	-33.74
COC(=O)C1=CN=C(SCCC2=N[N-]N=N2)C(Cl)=C1	REAL250004698553	1	28	-1.0	-38.08	284.11	4.31	-33.77
CCC1=CNC2=NC=NC(SCCC3=NN=N[N-]3)=C12	REAL250004698554	0	31	-1.0	-44.33	279.73	5.40	-38.93
CCC1=CNC2=NC=NC(SCCC3=N[N-]N=N3)=C12	REAL250004698554	1	31	-1.0	-44.34	279.67	5.38	-38.96
CCC1=C(SCCC2=N[N-]N=N2)N2N=CN=C2N=C1C	REAL250004698555	0	33	-1.0	-46.84	294.55	7.57	-39.27
CCC1=C(SCCC2=NN=N[N-]2)N2N=CN=C2N=C1C	REAL250004698555	1	33	-1.0	-46.90	294.60	7.59	-39.31
C1=CC=C(C2=NC=NC(SCCC3=NN=N[N-]3)=N2)C=C1	REAL250004698556	0	30	-1.0	-40.36	283.83	6.98	-33.38
C1=CC=C(C2=NC=NC(SCCC3=N[N-]N=N3)=N2)C=C1	REAL250004698556	1	30	-1.0	-40.34	283.77	6.96	-33.38
O=[N+]([O-])C1=CN=C(SCCC2=NN=N[N-]2)C(Cl)=C1	REAL250004698557	0	24	-1.0	-35.96	258.34	4.28	-31.68
O=[N+]([O-])C1=CN=C(SCCC2=N[N-]N=N2)C(Cl)=C1	REAL250004698557	1	24	-1.0	-35.98	258.28	4.27	-31.71
C1=CC=C2SC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698559	0	25	-1.0	-41.86	252.03	4.45	-37.41
C1=CC=C2SC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698559	1	25	-1.0	-41.84	251.97	4.44	-37.40
COC(=O)C1=CC=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698560	0	27	-1.0	-40.25	265.17	2.95	-37.30
COC(=O)C1=CC=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698560	1	27	-1.0	-40.24	265.11	2.93	-37.31
CC(C)(C)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698561	0	33	-1.0	-39.19	288.89	5.63	-33.56
CC(C)(C)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698561	1	33	-1.0	-39.18	288.83	5.61	-33.57
CCC1=CC(SCCC2=N[N-]N=N2)=NC(CC)=N1	REAL250004698562	0	33	-1.0	-40.00	295.04	4.99	-35.01
CCC1=CC(SCCC2=NN=N[N-]2)=NC(CC)=N1	REAL250004698562	1	33	-1.0	-40.01	295.09	5.00	-35.01
COC(=O)C1=CN=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698563	0	27	-1.0	-39.98	265.52	1.93	-38.05
COC(=O)C1=CN=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698563	1	27	-1.0	-39.99	265.46	1.91	-38.08
FC(F)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698564	0	24	-1.0	-39.23	242.59	3.91	-35.32
FC(F)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698564	1	24	-1.0	-39.28	242.65	3.92	-35.36
COCC1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698565	0	28	-1.0	-42.62	264.70	1.94	-40.68
COCC1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698565	1	28	-1.0	-42.62	264.75	1.95	-40.67
CCOCC1=NC(C)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698566	0	34	-1.0	-42.85	308.23	3.53	-39.32
CCOCC1=NC(C)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698566	1	34	-1.0	-42.84	308.29	3.54	-39.30
CC1=CC(SCCC2=N[N-]N=N2)=NC(C2CCC2)=N1	REAL250004698567	0	34	-1.0	-40.72	299.69	5.71	-35.01
CC1=CC(SCCC2=NN=N[N-]2)=NC(C2CCC2)=N1	REAL250004698567	1	34	-1.0	-40.68	299.75	5.72	-34.96
CN1N=CC([N+](=O)[O-])=C1SCCC1=NN=N[N-]1	REAL250004698568	0	25	-1.0	-41.55	244.60	2.93	-38.62
CN1N=CC([N+](=O)[O-])=C1SCCC1=N[N-]N=N1	REAL250004698568	1	25	-1.0	-41.55	244.54	2.92	-38.63
FC1=C(F)C2=NC=NC(SCCC3=NN=N[N-]3)=C2C=C1	REAL250004698569	0	27	-1.0	-40.91	266.08	5.24	-35.67
FC1=C(F)C2=NC=NC(SCCC3=N[N-]N=N3)=C2C=C1	REAL250004698569	1	27	-1.0	-40.90	266.03	5.22	-35.68
ClC1=CC(SCCC2=N[N-]N=N2)=NC(C2CCC2)=N1	REAL250004698570	0	31	-1.0	-37.17	294.93	5.51	-31.66
ClC1=CC(SCCC2=NN=N[N-]2)=NC(C2CCC2)=N1	REAL250004698570	1	31	-1.0	-37.18	294.99	5.53	-31.65
O=[N+]([O-])C1=CN=C(SCCC2=NN=N[N-]2)C(F)=C1	REAL250004698571	0	24	-1.0	-35.78	249.07	3.89	-31.89
O=[N+]([O-])C1=CN=C(SCCC2=N[N-]N=N2)C(F)=C1	REAL250004698571	1	24	-1.0	-35.77	249.01	3.87	-31.90
BrC1=CN=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698572	0	21	-1.0	-38.53	231.19	1.81	-36.72
BrC1=CN=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698572	1	21	-1.0	-38.50	231.14	1.80	-36.70
N#CC1=CC=C(Cl)C(SCCC2=NN=N[N-]2)=N1	REAL250004698573	0	23	-1.0	-43.56	250.95	3.93	-39.63
N#CC1=CC=C(Cl)C(SCCC2=N[N-]N=N2)=N1	REAL250004698573	1	23	-1.0	-43.56	250.89	3.92	-39.64
CC1=CC(F)=C(C#N)C(SCCC2=N[N-]N=N2)=C1	REAL250004698574	0	27	-1.0	-37.05	263.52	5.74	-31.31
CC1=CC(F)=C(C#N)C(SCCC2=NN=N[N-]2)=C1	REAL250004698574	1	27	-1.0	-37.06	263.58	5.76	-31.30
NC1=NC(Cl)=C(N)C(SCCC2=NN=N[N-]2)=N1	REAL250004698575	0	25	-1.0	-38.17	252.17	0.83	-37.34
NC1=NC(Cl)=C(N)C(SCCC2=N[N-]N=N2)=N1	REAL250004698575	1	25	-1.0	-38.18	252.11	0.81	-37.37
O=[N+]([O-])C1=CC(Cl)=CN=C1SCCC1=NN=N[N-]1	REAL250004698576	0	24	-1.0	-37.83	255.47	4.21	-33.62
O=[N+]([O-])C1=CC(Cl)=CN=C1SCCC1=N[N-]N=N1	REAL250004698576	1	24	-1.0	-37.81	255.41	4.20	-33.61
COC1=CC=CC2=C(SCCC3=NN=N[N-]3)N=CN=C12	REAL250004698577	0	31	-1.0	-44.69	282.84	4.44	-40.25
COC1=CC=CC2=C(SCCC3=N[N-]N=N3)N=CN=C12	REAL250004698577	1	31	-1.0	-44.66	282.79	4.43	-40.23
C1=CC2=NC(C3CC3)=NC(SCCC3=NN=N[N-]3)=C2C=C1	REAL250004698578	0	34	-1.0	-43.19	305.76	6.74	-36.45
C1=CC2=NC(C3CC3)=NC(SCCC3=N[N-]N=N3)=C2C=C1	REAL250004698578	1	34	-1.0	-43.18	305.70	6.73	-36.45
NS(=O)(=O)C1=CC(SCCC2=NN=N[N-]2)=CC=N1	REAL250004698579	0	27	-1.0	-41.23	267.22	-2.19	-43.42
NS(=O)(=O)C1=CC(SCCC2=N[N-]N=N2)=CC=N1	REAL250004698579	1	27	-1.0	-41.26	267.16	-2.21	-43.47
CCOC1=NC(SCCC2=NN=N[N-]2)=NC=C1C	REAL250004698580	0	31	-1.0	-39.57	283.67	2.45	-37.12
CCOC1=NC(SCCC2=N[N-]N=N2)=NC=C1C	REAL250004698580	1	31	-1.0	-39.60	283.61	2.44	-37.16
C1=CSC(C2=CC(SCCC3=NN=N[N-]3)=NC=N2)=C1	REAL250004698581	0	28	-1.0	-39.78	279.25	5.74	-34.04
C1=CSC(C2=CC(SCCC3=N[N-]N=N3)=NC=N2)=C1	REAL250004698581	1	28	-1.0	-39.80	279.20	5.73	-34.07
CC(C)N1N=NC2=C(SCCC3=NN=N[N-]3)N=CN=C21	REAL250004698582	0	32	-1.0	-39.55	296.12	4.03	-35.52
CC(C)N1N=NC2=C(SCCC3=N[N-]N=N3)N=CN=C21	REAL250004698582	1	32	-1.0	-39.54	296.06	4.01	-35.53
BrC1=CSC(SCCC2=NN=N[N-]2)=N1	REAL250004698583	0	19	-1.0	-39.64	226.18	2.57	-37.07
BrC1=CSC(SCCC2=N[N-]N=N2)=N1	REAL250004698583	1	19	-1.0	-39.64	226.12	2.56	-37.08
NC1=NC(Cl)=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698584	0	22	-1.0	-38.75	236.45	2.92	-35.83
NC1=NC(Cl)=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698584	1	22	-1.0	-38.73	236.39	2.90	-35.83
FC1=CC=C2N=C(SCCC3=NN=N[N-]3)OC2=C1	REAL250004698585	0	25	-1.0	-38.54	248.58	2.04	-36.50
FC1=CC=C2N=C(SCCC3=N[N-]N=N3)OC2=C1	REAL250004698585	1	25	-1.0	-38.52	248.53	2.02	-36.50
CC(C)(C)C1=NC=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698586	0	32	-1.0	-38.45	286.39	5.63	-32.82
CC(C)(C)C1=NC=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698586	1	32	-1.0	-38.45	286.33	5.61	-32.84
CCN1N=NC2=C(SCCC3=NN=N[N-]3)N=CN=C21	REAL250004698587	0	29	-1.0	-39.53	275.17	3.34	-36.19
CCN1N=NC2=C(SCCC3=N[N-]N=N3)N=CN=C21	REAL250004698587	1	29	-1.0	-39.51	275.11	3.33	-36.18
C1=CC(SCCC2=N[N-]N=N2)=NC(C2CCC2)=N1	REAL250004698588	0	31	-1.0	-40.68	278.02	5.09	-35.59
C1=CC(SCCC2=NN=N[N-]2)=NC(C2CCC2)=N1	REAL250004698588	1	31	-1.0	-40.71	278.07	5.10	-35.61
ClC1=CC=C2N=C(SCCC3=NN=N[N-]3)SC2=C1	REAL250004698589	0	25	-1.0	-38.11	268.77	4.96	-33.15
ClC1=CC=C2N=C(SCCC3=N[N-]N=N3)SC2=C1	REAL250004698589	1	25	-1.0	-38.09	268.71	4.95	-33.14
CC(=O)C1=CC(SCCC2=N[N-]N=N2)=NC=C1[N+](=O)[O-]	REAL250004698590	0	29	-1.0	-44.58	281.00	5.31	-39.27
CC(=O)C1=CC(SCCC2=NN=N[N-]2)=NC=C1[N+](=O)[O-]	REAL250004698590	1	29	-1.0	-44.57	281.06	5.32	-39.25
CC1=NN2C(=N1)N=CC=C2SCCC1=NN=N[N-]1	REAL250004698591	0	27	-1.0	-40.94	254.83	5.49	-35.45
CC1=NN2C(=N1)N=CC=C2SCCC1=N[N-]N=N1	REAL250004698591	1	27	-1.0	-40.94	254.77	5.48	-35.46
COC(=O)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698592	0	27	-1.0	-49.17	265.90	3.06	-46.11
COC(=O)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698592	1	27	-1.0	-49.17	265.85	3.04	-46.13
C1=NC(SCCC2=NN=N[N-]2)=C2N=NN(C3CC3)C2=N1	REAL250004698593	0	30	-1.0	-39.90	284.85	4.12	-35.78
C1=NC(SCCC2=N[N-]N=N2)=C2N=NN(C3CC3)C2=N1	REAL250004698593	1	30	-1.0	-39.91	284.79	4.11	-35.80
CC1=CC([N+](=O)[O-])=CN=C1SCCC1=NN=N[N-]1	REAL250004698594	0	27	-1.0	-39.45	261.84	4.40	-35.05
CC1=CC([N+](=O)[O-])=CN=C1SCCC1=N[N-]N=N1	REAL250004698594	1	27	-1.0	-39.44	261.79	4.39	-35.05
CNC1=NC(SCCC2=NN=N[N-]2)=NC=C1Cl	REAL250004698595	0	26	-1.0	-38.94	260.91	2.81	-36.13
CNC1=NC(SCCC2=N[N-]N=N2)=NC=C1Cl	REAL250004698595	1	26	-1.0	-38.94	260.86	2.80	-36.14
CC1=CN=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698596	0	27	-1.0	-41.92	260.17	4.36	-37.56
CC1=CN=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698596	1	27	-1.0	-41.91	260.11	4.34	-37.57
C1=CC2=NC=NC(SCCC3=NN=N[N-]3)=C2N=C1	REAL250004698597	0	26	-1.0	-44.28	250.17	3.40	-40.88
C1=CC2=NC=NC(SCCC3=N[N-]N=N3)=C2N=C1	REAL250004698597	1	26	-1.0	-44.27	250.11	3.38	-40.89
CN1C=C([N+](=O)[O-])C(SCCC2=NN=N[N-]2)=N1	REAL250004698598	0	25	-1.0	-44.61	250.78	3.22	-41.39
CN1C=C([N+](=O)[O-])C(SCCC2=N[N-]N=N2)=N1	REAL250004698598	1	25	-1.0	-44.61	250.72	3.20	-41.41
CC1=NC(SCCC2=N[N-]N=N2)=CC(SC(C)C)=N1	REAL250004698599	0	34	-1.0	-38.46	311.66	6.06	-32.40
CC1=NC(SCCC2=NN=N[N-]2)=CC(SC(C)C)=N1	REAL250004698599	1	34	-1.0	-38.48	311.72	6.08	-32.40
CC1=NC(SCCC2=NN=N[N-]2)=CC(C2=COC=C2)=N1	REAL250004698600	0	31	-1.0	-42.80	291.98	4.59	-38.21
CC1=NC(SCCC2=N[N-]N=N2)=CC(C2=COC=C2)=N1	REAL250004698600	1	31	-1.0	-42.82	291.92	4.58	-38.24
CC1=NC(SCCC2=NN=N[N-]2)=CC(C2=CC=CO2)=N1	REAL250004698601	0	31	-1.0	-41.24	293.10	4.74	-36.50
CC1=NC(SCCC2=N[N-]N=N2)=CC(C2=CC=CO2)=N1	REAL250004698601	1	31	-1.0	-41.29	293.04	4.73	-36.56
C1=NC(CC2CC2)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698602	0	31	-1.0	-39.51	283.05	6.01	-33.50
C1=NC(CC2CC2)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698602	1	31	-1.0	-39.52	283.10	6.03	-33.49
CC1=C2N=C(SCCC3=NN=N[N-]3)OC2=CC=C1	REAL250004698603	0	28	-1.0	-41.79	263.75	2.39	-39.40
CC1=C2N=C(SCCC3=N[N-]N=N3)OC2=CC=C1	REAL250004698603	1	28	-1.0	-41.74	263.69	2.38	-39.36
CC1=NC(SCCC2=N[N-]N=N2)=CC=C1[N+](=O)[O-]	REAL250004698604	0	27	-1.0	-38.73	259.45	4.30	-34.43
CC1=NC(SCCC2=NN=N[N-]2)=CC=C1[N+](=O)[O-]	REAL250004698604	1	27	-1.0	-38.75	259.51	4.32	-34.43
FC1=CN=CC(Cl)=C1SCCC1=NN=N[N-]1	REAL250004698605	0	22	-1.0	-36.50	237.12	3.63	-32.87
FC1=CN=CC(Cl)=C1SCCC1=N[N-]N=N1	REAL250004698605	1	22	-1.0	-36.54	237.06	3.62	-32.92
CN1C(=O)C=C(SCCC2=N[N-]N=N2)NC1=O	REAL250004698606	0	26	-1.0	-37.78	244.63	1.28	-36.50
CN1C(=O)C=C(SCCC2=NN=N[N-]2)NC1=O	REAL250004698606	1	26	-1.0	-37.80	244.69	1.30	-36.50
CCOC1=CC=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698607	0	28	-1.0	-39.31	263.35	1.74	-37.57
CCOC1=CC=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698607	1	28	-1.0	-39.31	263.30	1.72	-37.59
COC(=O)C1=NC(C)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698608	0	30	-1.0	-44.01	287.52	3.66	-40.35
COC(=O)C1=NC(C)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698608	1	30	-1.0	-44.04	287.58	3.67	-40.37
CC1=NC2=NNC=C2C(SCCC2=NN=N[N-]2)=N1	REAL250004698609	0	27	-1.0	-46.58	257.98	2.85	-43.73
CC1=NC2=NNC=C2C(SCCC2=N[N-]N=N2)=N1	REAL250004698609	1	27	-1.0	-46.61	257.93	2.84	-43.77
CC1=CC(SCCC2=N[N-]N=N2)=NC(C(F)(F)F)=N1	REAL250004698610	0	27	-1.0	-42.50	271.65	3.99	-38.51
CC1=CC(SCCC2=NN=N[N-]2)=NC(C(F)(F)F)=N1	REAL250004698610	1	27	-1.0	-42.50	271.71	4.00	-38.50
CC1=C2C(=NN1)N=CN=C2SCCC1=NN=N[N-]1	REAL250004698611	0	27	-1.0	-45.97	253.95	3.27	-42.70
CC1=C2C(=NN1)N=CN=C2SCCC1=N[N-]N=N1	REAL250004698611	1	27	-1.0	-45.98	253.90	3.26	-42.72
O=C1C=C(SCCC2=NN=N[N-]2)C2=CC=CN=C2N1	REAL250004698612	0	28	-1.0	-45.26	260.50	2.85	-42.41
O=C1C=C(SCCC2=N[N-]N=N2)C2=CC=CN=C2N1	REAL250004698612	1	28	-1.0	-45.26	260.45	2.83	-42.43
BrC1=CC=NC(SCCC2=NN=N[N-]2)=C1	REAL250004698613	0	22	-1.0	-37.92	236.29	3.80	-34.12
BrC1=CC=NC(SCCC2=N[N-]N=N2)=C1	REAL250004698613	1	22	-1.0	-37.91	236.23	3.79	-34.12
ClC1=NC(NC2CC2)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698614	0	30	-1.0	-40.66	292.22	4.15	-36.51
ClC1=NC(NC2CC2)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698614	1	30	-1.0	-40.67	292.16	4.14	-36.53
C1=NC(SCCC2=N[N-]N=N2)=CC(C2CCCCC2)=N1	REAL250004698615	0	37	-1.0	-38.66	311.19	6.74	-31.92
C1=NC(SCCC2=NN=N[N-]2)=CC(C2CCCCC2)=N1	REAL250004698615	1	37	-1.0	-38.68	311.25	6.75	-31.93
ClC1=CC=C2SC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698616	0	25	-1.0	-40.33	268.74	4.96	-35.37
ClC1=CC=C2SC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698616	1	25	-1.0	-40.35	268.68	4.95	-35.40
CCC(C)C1=NC(C)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698617	0	36	-1.0	-40.41	312.62	5.43	-34.98
CCC(C)C1=NC(C)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698617	1	36	-1.0	-40.43	312.67	5.44	-34.99
CC1=CSC2=C(SCCC3=N[N-]N=N3)N=C(C)N=C12	REAL250004698618	0	30	-1.0	-41.40	288.96	4.86	-36.54
CC1=CSC2=C(SCCC3=NN=N[N-]3)N=C(C)N=C12	REAL250004698618	1	30	-1.0	-41.38	289.02	4.87	-36.51
CC1=CC=C2SC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698619	0	28	-1.0	-39.31	271.81	4.87	-34.44
CC1=CC=C2SC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698619	1	28	-1.0	-39.29	271.87	4.88	-34.41
CSC1=CC=CC(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698620	0	29	-1.0	-42.17	285.80	6.64	-35.53
CSC1=CC=CC(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698620	1	29	-1.0	-42.15	285.86	6.65	-35.50
CC(C)(C)C1=CN=C(SCCC2=NN=N[N-]2)C(C#N)=C1	REAL250004698621	0	35	-1.0	-39.56	310.24	5.82	-33.74
CC(C)(C)C1=CN=C(SCCC2=N[N-]N=N2)C(C#N)=C1	REAL250004698621	1	35	-1.0	-39.53	310.19	5.80	-33.73
CCOC(=O)C1=CN=C(C)N=C1SCCC1=N[N-]N=N1	REAL250004698622	0	33	-1.0	-40.98	303.73	4.43	-36.55
CCOC(=O)C1=CN=C(C)N=C1SCCC1=NN=N[N-]1	REAL250004698622	1	33	-1.0	-40.97	303.79	4.45	-36.52
N#CC1=NC=C(SCCC2=NN=N[N-]2)N=C1C#N	REAL250004698623	0	23	-1.0	-41.22	249.92	1.87	-39.35
N#CC1=NC=C(SCCC2=N[N-]N=N2)N=C1C#N	REAL250004698623	1	23	-1.0	-41.21	249.86	1.86	-39.35
FC(F)(F)C1=CC=NN=C1SCCC1=NN=N[N-]1	REAL250004698624	0	24	-1.0	-42.50	245.29	2.95	-39.55
FC(F)(F)C1=CC=NN=C1SCCC1=N[N-]N=N1	REAL250004698624	1	24	-1.0	-42.49	245.24	2.93	-39.56
CC(C)C1=NC(Cl)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698625	0	30	-1.0	-37.14	289.46	4.59	-32.55
CC(C)C1=NC(Cl)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698625	1	30	-1.0	-37.14	289.52	4.61	-32.53
FC1=C(F)C=C2SC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698626	0	25	-1.0	-37.84	264.73	4.57	-33.27
FC1=C(F)C=C2SC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698626	1	25	-1.0	-37.81	264.68	4.56	-33.25
CSC1=NC(C)=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698627	0	28	-1.0	-39.24	273.88	4.15	-35.09
CSC1=NC(C)=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698627	1	28	-1.0	-39.27	273.94	4.17	-35.10
N#CC1=CN=C2N=C(SCCC3=NN=N[N-]3)SC2=C1	REAL250004698628	0	25	-1.0	-43.36	267.70	4.00	-39.36
N#CC1=CN=C2N=C(SCCC3=N[N-]N=N3)SC2=C1	REAL250004698628	1	25	-1.0	-43.33	267.64	3.98	-39.35
CC(=O)C1=CC=C(Cl)N=C1SCCC1=N[N-]N=N1	REAL250004698629	0	27	-1.0	-48.98	267.35	4.06	-44.92
CC(=O)C1=CC=C(Cl)N=C1SCCC1=NN=N[N-]1	REAL250004698629	1	27	-1.0	-49.00	267.40	4.07	-44.93
COC1=CC=C2N=C(SCCC3=NN=N[N-]3)SC2=C1	REAL250004698630	0	29	-1.0	-40.59	281.55	3.73	-36.86
COC1=CC=C2N=C(SCCC3=N[N-]N=N3)SC2=C1	REAL250004698630	1	29	-1.0	-40.58	281.49	3.72	-36.86
CN(C)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698631	0	29	-1.0	-41.40	266.27	5.43	-35.97
CN(C)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698631	1	29	-1.0	-41.35	266.21	5.41	-35.94
FC(F)C1=NN=C(SCCC2=N[N-]N=N2)S1	REAL250004698632	0	21	-1.0	-41.27	234.69	2.02	-39.25
FC(F)C1=NN=C(SCCC2=NN=N[N-]2)S1	REAL250004698632	1	21	-1.0	-41.26	234.74	2.03	-39.23
CCC(C)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698633	0	33	-1.0	-40.66	290.94	4.81	-35.85
CCC(C)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698633	1	33	-1.0	-40.65	291.00	4.82	-35.83
CNC(=O)C1=CC(C)=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698634	0	31	-1.0	-38.55	289.97	1.24	-37.31
CNC(=O)C1=CC(C)=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698634	1	31	-1.0	-38.59	290.03	1.26	-37.33
C1=CC2=NC=CC(SCCC3=NN=N[N-]3)=C2C=C1	REAL250004698635	0	28	-1.0	-38.34	254.96	5.03	-33.31
C1=CC2=NC=CC(SCCC3=N[N-]N=N3)=C2C=C1	REAL250004698635	1	28	-1.0	-38.34	254.91	5.02	-33.32
CC1=NC2=C(SCCC3=N[N-]N=N3)N=CN=C2S1	REAL250004698636	0	26	-1.0	-41.76	262.73	3.08	-38.68
CC1=NC2=C(SCCC3=NN=N[N-]3)N=CN=C2S1	REAL250004698636	1	26	-1.0	-41.77	262.79	3.10	-38.67
NC(=O)C1=CC=C([N+](=O)[O-])C(SCCC2=N[N-]N=N2)=C1	REAL250004698637	0	29	-1.0	-49.83	274.85	2.07	-47.76
NC(=O)C1=CC=C([N+](=O)[O-])C(SCCC2=NN=N[N-]2)=C1	REAL250004698637	1	29	-1.0	-49.85	274.91	2.08	-47.77
CC1=NC2=CC=CN=C2N=C1SCCC1=N[N-]N=N1	REAL250004698638	0	29	-1.0	-49.46	269.22	3.05	-46.41
CC1=NC2=CC=CN=C2N=C1SCCC1=NN=N[N-]1	REAL250004698638	1	29	-1.0	-49.48	269.27	3.06	-46.42
CSC1=NC(SCCC2=NN=N[N-]2)=C(C#N)S1	REAL250004698639	0	24	-1.0	-41.52	267.53	3.51	-38.01
CSC1=NC(SCCC2=N[N-]N=N2)=C(C#N)S1	REAL250004698639	1	24	-1.0	-41.51	267.47	3.49	-38.02
FC(F)C1=CC=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698640	0	25	-1.0	-39.84	249.15	4.09	-35.75
FC(F)C1=CC=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698640	1	25	-1.0	-39.84	249.09	4.08	-35.76
FC1=CC(C(F)F)=CN=C1SCCC1=NN=N[N-]1	REAL250004698641	0	25	-1.0	-39.63	253.04	4.05	-35.58
FC1=CC(C(F)F)=CN=C1SCCC1=N[N-]N=N1	REAL250004698641	1	25	-1.0	-39.65	252.98	4.04	-35.61
C1=CC(SCCC2=NN=N[N-]2)=NC(N2CCCC2)=N1	REAL250004698642	0	33	-1.0	-42.84	288.64	4.89	-37.95
C1=CC(SCCC2=N[N-]N=N2)=NC(N2CCCC2)=N1	REAL250004698642	1	33	-1.0	-42.85	288.58	4.88	-37.97
CC1=CC(SCCC2=N[N-]N=N2)=C([N+](=O)[O-])C=N1	REAL250004698643	0	27	-1.0	-36.13	257.47	4.13	-32.00
CC1=CC(SCCC2=NN=N[N-]2)=C([N+](=O)[O-])C=N1	REAL250004698643	1	27	-1.0	-36.15	257.53	4.14	-32.01
CC1=CC(SCCC2=N[N-]N=N2)=NC(CC2CC2)=N1	REAL250004698644	0	34	-1.0	-40.77	305.81	5.75	-35.02
CC1=CC(SCCC2=NN=N[N-]2)=NC(CC2CC2)=N1	REAL250004698644	1	34	-1.0	-40.75	305.87	5.76	-34.99
COC1=CC=C2N=C(SCCC3=NN=N[N-]3)SC2=N1	REAL250004698645	0	28	-1.0	-39.72	277.50	0.79	-38.93
COC1=CC=C2N=C(SCCC3=N[N-]N=N3)SC2=N1	REAL250004698645	1	28	-1.0	-39.72	277.45	0.77	-38.95
COCCOC1=CC=NC(SCCC2=NN=N[N-]2)=N1	REAL250004698646	0	32	-1.0	-40.87	296.98	1.00	-39.87
COCCOC1=CC=NC(SCCC2=N[N-]N=N2)=N1	REAL250004698646	1	32	-1.0	-40.90	296.92	0.99	-39.91
FC1=CC(C(F)(F)F)=CN=C1SCCC1=NN=N[N-]1	REAL250004698647	0	25	-1.0	-36.57	259.84	4.22	-32.35
FC1=CC(C(F)(F)F)=CN=C1SCCC1=N[N-]N=N1	REAL250004698647	1	25	-1.0	-36.58	259.78	4.21	-32.37
O=[N+]([O-])C1=CC=CC(Cl)=C1SCCC1=N[N-]N=N1	REAL250004698648	0	25	-1.0	-44.49	259.72	5.86	-38.63
O=[N+]([O-])C1=CC=CC(Cl)=C1SCCC1=NN=N[N-]1	REAL250004698648	1	25	-1.0	-44.48	259.77	5.88	-38.60
NC(=O)C1=CC=C(SCCC2=N[N-]N=N2)C([N+](=O)[O-])=C1	REAL250004698649	0	29	-1.0	-42.34	274.67	2.06	-40.28
NC(=O)C1=CC=C(SCCC2=NN=N[N-]2)C([N+](=O)[O-])=C1	REAL250004698649	1	29	-1.0	-42.33	274.73	2.07	-40.26
O=[N+]([O-])C1=CC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698650	0	24	-1.0	-51.73	244.05	4.84	-46.89
O=[N+]([O-])C1=CC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698650	1	24	-1.0	-51.73	243.99	4.82	-46.91
CC1=CC(SCCC2=N[N-]N=N2)=C([N+](=O)[O-])C(C)=N1	REAL250004698651	0	30	-1.0	-35.94	283.27	5.09	-30.85
CC1=CC(SCCC2=NN=N[N-]2)=C([N+](=O)[O-])C(C)=N1	REAL250004698651	1	30	-1.0	-35.98	283.33	5.11	-30.87
C1=CN=C2SC(SCCC3=NN=N[N-]3)=NC2=C1	REAL250004698652	0	24	-1.0	-41.86	245.27	2.32	-39.54
C1=CN=C2SC(SCCC3=N[N-]N=N3)=NC2=C1	REAL250004698652	1	24	-1.0	-41.85	245.21	2.30	-39.55
CC1=CC=C2N=C(SCCC3=N[N-]N=N3)SC2=N1	REAL250004698653	0	27	-1.0	-41.94	266.82	2.92	-39.02
CC1=CC=C2N=C(SCCC3=NN=N[N-]3)SC2=N1	REAL250004698653	1	27	-1.0	-41.96	266.88	2.94	-39.02
CN(C)C1=NC=NC(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698654	0	31	-1.0	-37.94	296.45	4.07	-33.87
CN(C)C1=NC=NC(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698654	1	31	-1.0	-37.94	296.40	4.06	-33.88
COC(=O)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698655	0	27	-1.0	-38.46	265.27	3.67	-34.79
COC(=O)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698655	1	27	-1.0	-38.49	265.21	3.65	-34.84
C1=NC2=C(SCCC2)C(SCCC2=N[N-]N=N2)=N1	REAL250004698656	0	29	-1.0	-42.02	270.34	5.13	-36.89
C1=NC2=C(SCCC2)C(SCCC2=NN=N[N-]2)=N1	REAL250004698656	1	29	-1.0	-42.01	270.40	5.15	-36.86
FC(F)(F)C1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698657	0	24	-1.0	-43.02	250.03	3.38	-39.64
FC(F)(F)C1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698657	1	24	-1.0	-43.02	249.97	3.36	-39.66
CN1N=CC2=NC=NC(SCCC3=NN=N[N-]3)=C21	REAL250004698658	0	27	-1.0	-40.18	253.26	2.66	-37.52
CN1N=CC2=NC=NC(SCCC3=N[N-]N=N3)=C21	REAL250004698658	1	27	-1.0	-40.21	253.20	2.65	-37.56
CC1=CC2=NC=NC(SCCC3=NN=N[N-]3)=C2C=C1	REAL250004698659	0	30	-1.0	-41.88	274.84	5.74	-36.14
CC1=CC2=NC=NC(SCCC3=N[N-]N=N3)=C2C=C1	REAL250004698659	1	30	-1.0	-41.89	274.78	5.73	-36.16
CC1=C2N=C(Cl)C=C(SCCC3=NN=N[N-]3)N2N=C1	REAL250004698660	0	28	-1.0	-37.53	276.89	4.62	-32.91
CC1=C2N=C(Cl)C=C(SCCC3=N[N-]N=N3)N2N=C1	REAL250004698660	1	28	-1.0	-37.52	276.83	4.61	-32.91
CC1=NN(C(C)C)C(SCCC2=N[N-]N=N2)=C1[N+](=O)[O-]	REAL250004698661	0	34	-1.0	-41.11	314.06	5.24	-35.87
CC1=NN(C(C)C)C(SCCC2=NN=N[N-]2)=C1[N+](=O)[O-]	REAL250004698661	1	34	-1.0	-41.11	314.12	5.26	-35.85
CCC1=CC(C#N)=C(SCCC2=N[N-]N=N2)N=C1C	REAL250004698662	0	32	-1.0	-40.97	292.12	5.36	-35.61
CCC1=CC(C#N)=C(SCCC2=NN=N[N-]2)N=C1C	REAL250004698662	1	32	-1.0	-40.95	292.18	5.38	-35.57
CC(C)C1=CC=C(C#N)C(SCCC2=N[N-]N=N2)=N1	REAL250004698663	0	32	-1.0	-42.32	293.86	5.33	-36.99
CC(C)C1=CC=C(C#N)C(SCCC2=NN=N[N-]2)=N1	REAL250004698663	1	32	-1.0	-42.32	293.92	5.35	-36.97
CCC(C)C1=CC=C(C#N)C(SCCC2=N[N-]N=N2)=N1	REAL250004698664	0	35	-1.0	-42.74	312.07	5.97	-36.77
CCC(C)C1=CC=C(C#N)C(SCCC2=NN=N[N-]2)=N1	REAL250004698664	1	35	-1.0	-42.73	312.13	5.99	-36.74
CCC1=NC(SCCC2=N[N-]N=N2)=C(C#N)C=C1C	REAL250004698665	0	32	-1.0	-41.96	293.81	5.38	-36.58
CCC1=NC(SCCC2=NN=N[N-]2)=C(C#N)C=C1C	REAL250004698665	1	32	-1.0	-42.01	293.87	5.40	-36.61
N#CC1=CC2=C(COCC2)N=C1SCCC1=N[N-]N=N1	REAL250004698666	0	31	-1.0	-41.48	287.70	3.56	-37.92
N#CC1=CC2=C(COCC2)N=C1SCCC1=NN=N[N-]1	REAL250004698666	1	31	-1.0	-41.50	287.76	3.57	-37.93
CC1=NC(SCCC2=N[N-]N=N2)=C2C=CSC2=N1	REAL250004698667	0	27	-1.0	-41.10	267.62	4.22	-36.88
CC1=NC(SCCC2=NN=N[N-]2)=C2C=CSC2=N1	REAL250004698667	1	27	-1.0	-41.09	267.68	4.23	-36.86
CSC1=NC=CC(SCCC2=NN=N[N-]2)=N1	REAL250004698668	0	25	-1.0	-43.02	252.27	3.54	-39.48
CSC1=NC=CC(SCCC2=N[N-]N=N2)=N1	REAL250004698668	1	25	-1.0	-43.02	252.21	3.53	-39.49
CS(=O)(=O)C1=CC(SCCC2=NN=N[N-]2)=NC=N1	REAL250004698669	0	27	-1.0	-46.27	271.28	0.41	-45.86
CS(=O)(=O)C1=CC(SCCC2=N[N-]N=N2)=NC=N1	REAL250004698669	1	27	-1.0	-46.31	271.22	0.39	-45.92
CC(C)CC1=CC=C(C#N)C(SCCC2=N[N-]N=N2)=N1	REAL250004698670	0	35	-1.0	-42.93	308.50	6.59	-36.34
CC(C)CC1=CC=C(C#N)C(SCCC2=NN=N[N-]2)=N1	REAL250004698670	1	35	-1.0	-42.99	308.55	6.60	-36.39
CC1(C2=NC(Cl)=CC(SCCC3=NN=N[N-]3)=N2)CC1	REAL250004698671	0	31	-1.0	-37.53	298.09	5.72	-31.81
CC1(C2=NC(Cl)=CC(SCCC3=N[N-]N=N3)=N2)CC1	REAL250004698671	1	31	-1.0	-37.54	298.03	5.70	-31.84
FC(F)(F)C1=CN=C(SCCC2=NN=N[N-]2)C=N1	REAL250004698672	0	24	-1.0	-36.91	250.26	2.41	-34.50
FC(F)(F)C1=CN=C(SCCC2=N[N-]N=N2)C=N1	REAL250004698672	1	24	-1.0	-36.93	250.20	2.39	-34.54
C1=NC2=C(CCO2)C(SCCC2=NN=N[N-]2)=N1	REAL250004698673	0	26	-1.0	-41.26	244.91	1.59	-39.67
C1=NC2=C(CCO2)C(SCCC2=N[N-]N=N2)=N1	REAL250004698673	1	26	-1.0	-41.24	244.85	1.58	-39.66
FC(F)(F)C1=CN=C(SCCC2=NN=N[N-]2)C=N1	REAL250004698674	0	24	-1.0	-36.91	250.26	2.41	-34.50
FC(F)(F)C1=CN=C(SCCC2=N[N-]N=N2)C=N1	REAL250004698674	1	24	-1.0	-36.93	250.20	2.39	-34.54
CN1C=NC2=C(SCCC3=NN=N[N-]3)N=CN=C21	REAL250004698675	0	27	-1.0	-46.34	257.76	5.33	-41.01
CN1C=NC2=C(SCCC3=N[N-]N=N3)N=CN=C21	REAL250004698675	1	27	-1.0	-46.35	257.71	5.32	-41.03
O=C1C=C(SCCC2=NN=N[N-]2)C2=CC=CC=C2O1	REAL250004698676	0	28	-1.0	-45.05	261.85	6.16	-38.89
O=C1C=C(SCCC2=N[N-]N=N2)C2=CC=CC=C2O1	REAL250004698676	1	28	-1.0	-45.06	261.80	6.14	-38.92
CCOC(=O)C1=CN=C(SCCC2=NN=N[N-]2)N=C1	REAL250004698677	0	30	-1.0	-38.27	286.15	3.90	-34.37
CCOC(=O)C1=CN=C(SCCC2=N[N-]N=N2)N=C1	REAL250004698677	1	30	-1.0	-38.27	286.09	3.88	-34.39
N#CC1=CC([N+](=O)[O-])=CC=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698678	0	31	-1.0	-49.07	274.91	3.83	-45.24
N#CC1=CC([N+](=O)[O-])=CC=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698678	1	31	-1.0	-49.07	274.97	3.85	-45.22
O=[N+]([O-])C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004698679	0	30	-1.0	-39.20	259.66	3.63	-35.57
O=[N+]([O-])C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004698679	1	30	-1.0	-39.20	259.73	3.65	-35.55
O=[N+]([O-])C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004698680	0	30	-1.0	-41.54	270.46	4.05	-37.49
O=[N+]([O-])C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004698680	1	30	-1.0	-41.59	270.53	4.07	-37.52
O=[N+]([O-])C1=CC=CC=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698681	0	30	-1.0	-41.04	257.61	4.82	-36.22
O=[N+]([O-])C1=CC=CC=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698681	1	30	-1.0	-41.02	257.54	4.81	-36.21
O=[N+]([O-])C1=CC=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698682	0	29	-1.0	-47.14	252.83	4.07	-43.07
O=[N+]([O-])C1=CC=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698682	1	29	-1.0	-47.18	252.76	4.07	-43.11
N#CC1=C(F)C=CC=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698683	0	29	-1.0	-45.25	258.56	3.85	-41.40
N#CC1=C(F)C=CC=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698683	1	29	-1.0	-45.21	258.49	3.84	-41.37
C1=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2S1	REAL250004698684	0	29	-1.0	-42.06	255.19	3.35	-38.71
C1=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2S1	REAL250004698684	1	29	-1.0	-42.06	255.13	3.34	-38.72
C1=CC2=NC=C(N3CCC(C4=NN=N[N-]4)C3)N=C2C=C1	REAL250004698685	0	32	-1.0	-43.61	268.20	2.75	-40.86
C1=CC2=NC=C(N3CCC(C4=N[N-]N=N4)C3)N=C2C=C1	REAL250004698685	1	32	-1.0	-43.58	268.13	2.74	-40.84
O=[N+]([O-])C1=CC(F)=CC=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698686	0	30	-1.0	-42.85	264.73	4.98	-37.87
O=[N+]([O-])C1=CC(F)=CC=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698686	1	30	-1.0	-42.90	264.80	4.99	-37.91
N#CC1=CC=C(N2CCC(C3=NN=N[N-]3)C2)C([N+](=O)[O-])=C1	REAL250004698687	0	31	-1.0	-44.94	279.11	5.32	-39.62
N#CC1=CC=C(N2CCC(C3=N[N-]N=N3)C2)C([N+](=O)[O-])=C1	REAL250004698687	1	31	-1.0	-44.93	279.03	5.31	-39.62
O=[N+]([O-])C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698688	0	29	-1.0	-41.11	256.40	3.02	-38.09
O=[N+]([O-])C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698688	1	29	-1.0	-41.10	256.33	3.02	-38.08
C1=CC=C2OC(N3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004698689	0	30	-1.0	-41.39	255.26	0.51	-40.88
C1=CC=C2OC(N3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004698689	1	30	-1.0	-41.35	255.19	0.51	-40.84
C1=CC=C2SC(N3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004698690	0	30	-1.0	-43.25	266.88	3.53	-39.72
C1=CC=C2SC(N3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004698690	1	30	-1.0	-43.29	266.81	3.51	-39.78
CN1C=NC([N+](=O)[O-])=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698691	0	30	-1.0	-40.47	249.15	4.13	-36.34
CN1C=NC([N+](=O)[O-])=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698691	1	30	-1.0	-40.44	249.08	4.13	-36.31
C1=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C2C=C1	REAL250004698692	0	32	-1.0	-42.14	269.27	4.67	-37.47
C1=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C2C=C1	REAL250004698692	1	32	-1.0	-42.12	269.19	4.65	-37.47
N#CC1=CC([N+](=O)[O-])=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698693	0	30	-1.0	-40.39	271.86	3.35	-37.04
N#CC1=CC([N+](=O)[O-])=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698693	1	30	-1.0	-40.38	271.79	3.33	-37.05
C1=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C2S1	REAL250004698694	0	29	-1.0	-42.32	256.14	3.14	-39.18
C1=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C2S1	REAL250004698694	1	29	-1.0	-42.31	256.07	3.13	-39.18
CC1=NC2=NC=NN2C(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698695	0	32	-1.0	-39.75	270.54	7.01	-32.74
CC1=NC2=NC=NN2C(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698695	1	32	-1.0	-39.74	270.46	6.99	-32.75
CN1N=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C21	REAL250004698696	0	32	-1.0	-41.85	269.51	2.93	-38.92
CN1N=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C21	REAL250004698696	1	32	-1.0	-41.82	269.43	2.93	-38.89
C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NN2N=NN=C12	REAL250004698697	0	28	-1.0	-50.89	246.83	1.73	-49.16
C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NN2N=NN=C12	REAL250004698697	1	28	-1.0	-50.85	246.75	1.73	-49.12
ClC1=CN=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698698	0	26	-1.0	-41.10	238.86	1.06	-40.04
ClC1=CN=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698698	1	26	-1.0	-41.08	238.79	1.03	-40.05
C1=C2C(=NN1)N=CN=C2N1CCC(C2=NN=N[N-]2)C1	REAL250004698699	0	29	-1.0	-37.79	244.86	1.25	-36.54
C1=C2C(=NN1)N=CN=C2N1CCC(C2=N[N-]N=N2)C1	REAL250004698699	1	29	-1.0	-37.79	244.79	1.25	-36.54
O=[N+]([O-])C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004698700	0	30	-1.0	-43.23	262.27	3.52	-39.71
O=[N+]([O-])C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004698700	1	30	-1.0	-43.27	262.33	3.54	-39.73
CC1=CN2N=C(N3CCC(C4=N[N-]N=N4)C3)SC2=N1	REAL250004698701	0	30	-1.0	-38.19	272.21	4.27	-33.92
CC1=CN2N=C(N3CCC(C4=NN=N[N-]4)C3)SC2=N1	REAL250004698701	1	30	-1.0	-38.17	272.28	4.27	-33.90
NC1=NC(Cl)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698702	0	28	-1.0	-36.86	253.62	1.40	-35.46
NC1=NC(Cl)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698702	1	28	-1.0	-36.81	253.55	1.40	-35.41
FC(F)(F)C1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698703	0	29	-1.0	-39.73	263.84	3.42	-36.31
FC(F)(F)C1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698703	1	29	-1.0	-39.72	263.77	3.42	-36.30
CC1=NN=C(N2CCC(C3=N[N-]N=N3)C2)C(C#N)=C1C	REAL250004698704	0	33	-1.0	-43.25	276.51	2.41	-40.84
CC1=NN=C(N2CCC(C3=NN=N[N-]3)C2)C(C#N)=C1C	REAL250004698704	1	33	-1.0	-43.28	276.58	2.41	-40.87
NC1=NC(N2CCC(C3=NN=N[N-]3)C2)=NC=C1[N+](=O)[O-]	REAL250004698705	0	30	-1.0	-37.84	260.95	2.15	-35.69
NC1=NC(N2CCC(C3=N[N-]N=N3)C2)=NC=C1[N+](=O)[O-]	REAL250004698705	1	30	-1.0	-37.82	260.87	2.13	-35.69
CC1=CC(C(F)(F)F)=C(N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004698706	0	32	-1.0	-42.24	283.43	3.14	-39.10
CC1=CC(C(F)(F)F)=C(N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004698706	1	32	-1.0	-42.18	283.50	3.15	-39.03
N#CC1=C(N2CCC(C3=NN=N[N-]3)C2)SN=C1Cl	REAL250004698707	0	25	-1.0	-34.52	251.21	1.45	-33.07
N#CC1=C(N2CCC(C3=N[N-]N=N3)C2)SN=C1Cl	REAL250004698707	1	25	-1.0	-34.52	251.14	1.44	-33.08
CC1=NN(C)C(N2CCC(C3=N[N-]N=N3)C2)=C1[N+](=O)[O-]	REAL250004698708	0	33	-1.0	-45.70	275.11	2.53	-43.17
CC1=NN(C)C(N2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004698708	1	33	-1.0	-45.69	275.19	2.53	-43.16
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=CC=C1[N+](=O)[O-]	REAL250004698709	0	33	-1.0	-38.52	272.11	4.11	-34.41
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=CC=C1[N+](=O)[O-]	REAL250004698709	1	33	-1.0	-38.53	272.19	4.11	-34.42
CCCC1=NC2=NC=NN2C(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698710	0	38	-1.0	-39.15	312.06	8.81	-30.34
CCCC1=NC2=NC=NN2C(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698710	1	38	-1.0	-39.13	311.99	8.79	-30.34
CCC1=NC2=NC=NN2C(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698711	0	35	-1.0	-39.44	290.55	8.04	-31.40
CCC1=NC2=NC=NN2C(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698711	1	35	-1.0	-39.47	290.48	8.03	-31.44
NC(=O)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004698712	0	31	-1.0	-44.10	273.25	-0.33	-44.43
NC(=O)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004698712	1	31	-1.0	-44.14	273.19	-0.34	-44.48
CC(C)C1=NC2=NC=NN2C(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698713	0	38	-1.0	-38.89	310.40	8.58	-30.31
CC(C)C1=NC2=NC=NN2C(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698713	1	38	-1.0	-38.88	310.33	8.56	-30.32
O=[N+]([O-])C1=CC=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698714	0	29	-1.0	-47.14	252.83	4.07	-43.07
O=[N+]([O-])C1=CC=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698714	1	29	-1.0	-47.18	252.76	4.07	-43.11
FC1=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2C=C1	REAL250004698715	0	32	-1.0	-39.61	275.52	4.68	-34.93
FC1=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2C=C1	REAL250004698715	1	32	-1.0	-39.61	275.45	4.68	-34.93
CC1=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2C=C1	REAL250004698716	0	35	-1.0	-43.66	284.52	5.02	-38.64
CC1=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2C=C1	REAL250004698716	1	35	-1.0	-43.68	284.45	5.01	-38.67
CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=C2C=NN(C)C2=N1	REAL250004698717	0	35	-1.0	-42.54	290.49	2.90	-39.64
CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=C2C=NN(C)C2=N1	REAL250004698717	1	35	-1.0	-42.48	290.43	2.89	-39.59
FC1=CC=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C12	REAL250004698718	0	32	-1.0	-43.66	273.60	5.04	-38.62
FC1=CC=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C12	REAL250004698718	1	32	-1.0	-43.64	273.53	5.02	-38.62
O=[N+]([O-])C1=CC(F)=C(N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004698719	0	30	-1.0	-36.86	268.79	3.83	-33.03
O=[N+]([O-])C1=CC(F)=C(N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004698719	1	30	-1.0	-36.87	268.87	3.85	-33.02
O=[N+]([O-])C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698720	0	28	-1.0	-37.25	251.72	2.96	-34.29
O=[N+]([O-])C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698720	1	28	-1.0	-37.24	251.65	2.96	-34.28
CC1=NC([N+](=O)[O-])=C(N2CCC(C3=N[N-]N=N3)C2)N1C	REAL250004698721	0	33	-1.0	-41.00	274.27	4.47	-36.53
CC1=NC([N+](=O)[O-])=C(N2CCC(C3=NN=N[N-]3)C2)N1C	REAL250004698721	1	33	-1.0	-41.03	274.35	4.48	-36.55
O=[N+]([O-])C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698722	0	29	-1.0	-41.11	256.40	3.02	-38.09
O=[N+]([O-])C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698722	1	29	-1.0	-41.10	256.33	3.02	-38.08
C1=CC=C(C2=NSC(N3CCC(C4=NN=N[N-]4)C3)=N2)C=C1	REAL250004698723	0	33	-1.0	-40.07	294.48	4.48	-35.59
C1=CC=C(C2=NSC(N3CCC(C4=N[N-]N=N4)C3)=N2)C=C1	REAL250004698723	1	33	-1.0	-40.07	294.41	4.47	-35.60
C1=NC2=CC=C(N3CCC(C4=NN=N[N-]4)C3)N=C2N=C1	REAL250004698724	0	31	-1.0	-50.05	263.47	1.68	-48.37
C1=NC2=CC=C(N3CCC(C4=N[N-]N=N4)C3)N=C2N=C1	REAL250004698724	1	31	-1.0	-50.10	263.40	1.67	-48.43
N#CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004698725	0	28	-1.0	-36.37	262.78	2.49	-33.88
N#CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=CC=C1Cl	REAL250004698725	1	28	-1.0	-36.35	262.71	2.48	-33.87
C1=NC2=C(CCC2)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698726	0	33	-1.0	-42.90	262.92	3.90	-39.00
C1=NC2=C(CCC2)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698726	1	33	-1.0	-42.92	262.98	3.91	-39.01
N#CC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004698727	0	28	-1.0	-38.49	260.33	3.22	-35.27
N#CC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004698727	1	28	-1.0	-38.50	260.25	3.21	-35.29
CC1=NC(C)=C(F)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698728	0	32	-1.0	-39.36	268.76	2.91	-36.45
CC1=NC(C)=C(F)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698728	1	32	-1.0	-39.39	268.83	2.91	-36.48
CN1C=NC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C21	REAL250004698729	0	32	-1.0	-46.65	270.04	4.65	-42.00
CN1C=NC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C21	REAL250004698729	1	32	-1.0	-46.65	269.97	4.65	-42.00
CCN1C=NC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C21	REAL250004698730	0	35	-1.0	-44.16	291.90	4.98	-39.18
CCN1C=NC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C21	REAL250004698730	1	35	-1.0	-44.17	291.83	4.96	-39.21
CC1=NC(Cl)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698731	0	29	-1.0	-38.79	261.65	2.52	-36.27
CC1=NC(Cl)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698731	1	29	-1.0	-38.82	261.72	2.53	-36.29
C1=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2N1	REAL250004698732	0	30	-1.0	-45.37	251.06	3.14	-42.23
C1=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2N1	REAL250004698732	1	30	-1.0	-45.37	251.13	3.16	-42.21
CC1=CC([N+](=O)[O-])=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698733	0	32	-1.0	-39.88	277.27	4.11	-35.77
CC1=CC([N+](=O)[O-])=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698733	1	32	-1.0	-39.90	277.20	4.10	-35.80
CN1N=CC2=C1N=C(N1CCC(C3=NN=N[N-]3)C1)NC2=O	REAL250004698734	0	33	-1.0	-40.61	284.60	3.74	-36.87
CN1N=CC2=C1N=C(N1CCC(C3=N[N-]N=N3)C1)NC2=O	REAL250004698734	1	33	-1.0	-40.64	284.52	3.72	-36.92
C1=CC=C(C2=NC=CC(N3CCC(C4=NN=N[N-]4)C3)=N2)C=C1	REAL250004698735	0	36	-1.0	-45.43	302.52	5.45	-39.98
C1=CC=C(C2=NC=CC(N3CCC(C4=N[N-]N=N4)C3)=N2)C=C1	REAL250004698735	1	36	-1.0	-45.40	302.45	5.45	-39.95
CC(C)C1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698736	0	35	-1.0	-38.40	286.15	3.24	-35.16
CC(C)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698736	1	35	-1.0	-38.38	286.22	3.25	-35.13
CC(C)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698737	0	35	-1.0	-36.92	282.94	3.53	-33.39
CC(C)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698737	1	35	-1.0	-36.98	283.01	3.55	-33.43
C1=CC=C2SC(N3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004698738	0	30	-1.0	-43.25	266.88	3.53	-39.72
C1=CC=C2SC(N3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004698738	1	30	-1.0	-43.29	266.81	3.51	-39.78
BrC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698739	0	26	-1.0	-38.52	244.57	2.92	-35.60
BrC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698739	1	26	-1.0	-38.54	244.49	2.91	-35.63
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C2CC2)=N1	REAL250004698740	0	36	-1.0	-38.26	295.37	3.84	-34.42
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C2CC2)=N1	REAL250004698740	1	36	-1.0	-38.29	295.44	3.86	-34.43
COC1=CC(C)=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698741	0	33	-1.0	-41.43	277.08	1.50	-39.93
COC1=CC(C)=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698741	1	33	-1.0	-41.44	277.14	1.51	-39.93
CC1=NC2=NC=NN2C(N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004698742	0	35	-1.0	-41.46	289.09	7.74	-33.72
CC1=NC2=NC=NN2C(N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004698742	1	35	-1.0	-41.48	289.01	7.73	-33.75
COCC1=NC(C)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698743	0	36	-1.0	-45.05	299.49	1.73	-43.32
COCC1=NC(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698743	1	36	-1.0	-45.00	299.56	1.74	-43.26
FC1=CC=C2OC(N3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004698744	0	30	-1.0	-38.52	262.18	0.63	-37.89
FC1=CC=C2OC(N3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004698744	1	30	-1.0	-38.51	262.11	0.60	-37.91
CC1=CC=C2OC(N3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004698745	0	33	-1.0	-41.93	277.16	1.22	-40.71
CC1=CC=C2OC(N3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004698745	1	33	-1.0	-41.94	277.08	1.20	-40.74
C1=CC2=NC=C(N3CCC(C4=NN=N[N-]4)C3)N=C2C=C1	REAL250004698746	0	32	-1.0	-43.61	268.20	2.75	-40.86
C1=CC2=NC=C(N3CCC(C4=N[N-]N=N4)C3)N=C2C=C1	REAL250004698746	1	32	-1.0	-43.58	268.13	2.74	-40.84
CCC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C)=N1	REAL250004698747	1	35	-1.0	-37.50	285.69	2.97	-34.53
CCC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C)=N1	REAL250004698747	1	35	-1.0	-37.50	285.76	2.98	-34.52
CC1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004698748	0	32	-1.0	-42.51	272.76	3.81	-38.70
CC1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=C1[N+](=O)[O-]	REAL250004698748	1	32	-1.0	-42.46	272.69	3.80	-38.66
C1=NN=C2C(N3CCC(C4=NN=N[N-]4)C3)=NC=CN12	REAL250004698749	0	29	-1.0	-45.14	249.48	4.97	-40.17
C1=NN=C2C(N3CCC(C4=N[N-]N=N4)C3)=NC=CN12	REAL250004698749	1	29	-1.0	-45.13	249.41	4.97	-40.16
N#CC1=C(N2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C2N=N1	REAL250004698750	0	33	-1.0	-47.66	281.45	2.46	-45.20
N#CC1=C(N2CCC(C3=N[N-]N=N3)C2)C2=CC=CC=C2N=N1	REAL250004698750	1	33	-1.0	-47.64	281.38	2.45	-45.19
C1=CN(C2=CC(N3CCC(C4=N[N-]N=N4)C3)=NC=N2)C=N1	REAL250004698751	0	33	-1.0	-41.95	280.38	5.76	-36.19
C1=CN(C2=CC(N3CCC(C4=NN=N[N-]4)C3)=NC=N2)C=N1	REAL250004698751	1	33	-1.0	-41.96	280.45	5.77	-36.19
CC1=NN=C2C(N3CCC(C4=NN=N[N-]4)C3)=NC=CN12	REAL250004698752	0	32	-1.0	-45.28	271.34	4.77	-40.51
CC1=NN=C2C(N3CCC(C4=N[N-]N=N4)C3)=NC=CN12	REAL250004698752	1	32	-1.0	-45.29	271.27	4.77	-40.52
O=[N+]([O-])C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004698753	0	29	-1.0	-36.78	268.04	3.47	-33.31
O=[N+]([O-])C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004698753	1	29	-1.0	-36.76	267.97	3.46	-33.30
CC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C([N+](=O)[O-])=C1	REAL250004698754	0	32	-1.0	-45.81	274.28	4.74	-41.07
CC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C([N+](=O)[O-])=C1	REAL250004698754	1	32	-1.0	-45.80	274.20	4.72	-41.08
CCC1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698755	0	29	-1.0	-37.82	257.79	1.86	-35.96
CCC1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698755	1	29	-1.0	-37.82	257.86	1.88	-35.94
CC1=NC(C)=C(C)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698756	0	35	-1.0	-41.30	283.93	3.73	-37.57
CC1=NC(C)=C(C)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698756	1	35	-1.0	-41.30	284.00	3.75	-37.55
CC1=CC=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C12	REAL250004698757	0	35	-1.0	-43.06	284.40	6.63	-36.43
CC1=CC=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C12	REAL250004698757	1	35	-1.0	-43.05	284.33	6.62	-36.43
CC(C)C1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698758	0	32	-1.0	-37.93	278.18	2.39	-35.54
CC(C)C1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698758	1	32	-1.0	-37.94	278.26	2.40	-35.54
C1CC1C1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698759	0	30	-1.0	-36.63	265.29	2.72	-33.91
C1CC1C1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698759	1	30	-1.0	-36.61	265.37	2.73	-33.88
CC(C)(C)C1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698760	0	38	-1.0	-38.37	304.78	4.00	-34.37
CC(C)(C)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698760	1	38	-1.0	-38.34	304.84	4.02	-34.32
COCCC1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698761	0	33	-1.0	-38.06	291.47	0.93	-37.13
COCCC1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698761	1	33	-1.0	-38.07	291.54	0.95	-37.12
ClC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698762	0	26	-1.0	-38.71	239.99	2.81	-35.90
ClC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698762	1	26	-1.0	-38.71	239.92	2.81	-35.90
C1=CN2N=NN=C2C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698763	0	28	-1.0	-41.14	244.13	1.81	-39.33
C1=CN2N=NN=C2C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698763	1	28	-1.0	-41.18	244.06	1.80	-39.38
CC1=NC2=C(CCCC2)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698764	0	39	-1.0	-39.78	307.40	4.81	-34.97
CC1=NC2=C(CCCC2)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698764	1	39	-1.0	-39.83	307.47	4.82	-35.01
N#CC1=CC=C([N+](=O)[O-])C=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698765	0	31	-1.0	-43.77	280.81	4.49	-39.28
N#CC1=CC=C([N+](=O)[O-])C=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698765	1	31	-1.0	-43.74	280.74	4.48	-39.26
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=C1[N+](=O)[O-]	REAL250004698766	0	32	-1.0	-35.30	273.56	3.04	-32.26
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=C1[N+](=O)[O-]	REAL250004698766	1	32	-1.0	-35.29	273.63	3.05	-32.24
COC1=NC(C)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698767	0	33	-1.0	-45.21	276.17	-0.29	-45.50
COC1=NC(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698767	1	33	-1.0	-45.20	276.24	-0.27	-45.47
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=C1[N+](=O)[O-]	REAL250004698768	0	32	-1.0	-35.30	273.56	3.04	-32.26
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=C1[N+](=O)[O-]	REAL250004698768	1	32	-1.0	-35.29	273.63	3.05	-32.24
FC1=NC(F)=C(F)C(N2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004698769	0	27	-1.0	-34.95	248.10	1.29	-33.66
FC1=NC(F)=C(F)C(N2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004698769	1	27	-1.0	-34.96	248.02	1.26	-33.70
O=[N+]([O-])C1=CC=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698770	0	29	-1.0	-47.14	252.83	4.07	-43.07
O=[N+]([O-])C1=CC=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698770	1	29	-1.0	-47.18	252.76	4.07	-43.11
CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=CC=C1[N+](=O)[O-]	REAL250004698771	0	32	-1.0	-35.49	273.58	3.02	-32.47
CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=CC=C1[N+](=O)[O-]	REAL250004698771	1	32	-1.0	-35.51	273.65	3.03	-32.48
CCC1=NN=C(N2CCC(C3=N[N-]N=N3)C2)C(C#N)=C1CC	REAL250004698772	0	39	-1.0	-43.57	313.94	3.05	-40.52
CCC1=NN=C(N2CCC(C3=NN=N[N-]3)C2)C(C#N)=C1CC	REAL250004698772	1	39	-1.0	-43.58	314.01	3.06	-40.52
CC1=CC=C([N+](=O)[O-])C(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698773	0	33	-1.0	-45.65	279.79	5.59	-40.06
CC1=CC=C([N+](=O)[O-])C(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698773	1	33	-1.0	-45.65	279.72	5.58	-40.07
CC1=CC=C([N+](=O)[O-])C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698774	0	32	-1.0	-44.04	274.66	4.70	-39.34
CC1=CC=C([N+](=O)[O-])C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698774	1	32	-1.0	-44.02	274.74	4.72	-39.30
BrC1=CN=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698775	0	26	-1.0	-38.15	244.39	3.09	-35.06
BrC1=CN=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698775	1	26	-1.0	-38.12	244.32	3.06	-35.06
FC(F)(F)C1=CSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698776	0	27	-1.0	-34.91	257.91	1.93	-32.98
FC(F)(F)C1=CSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698776	1	27	-1.0	-34.88	257.83	1.92	-32.96
N#CC1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004698777	0	30	-1.0	-41.84	272.56	3.60	-38.24
N#CC1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=C1[N+](=O)[O-]	REAL250004698777	1	30	-1.0	-41.84	272.48	3.58	-38.26
C1=CC=C(C2=CN=CN=C2N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004698778	0	36	-1.0	-40.73	303.73	6.27	-34.46
C1=CC=C(C2=CN=CN=C2N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004698778	1	36	-1.0	-40.73	303.66	6.26	-34.47
BrC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698779	0	26	-1.0	-38.52	244.57	2.92	-35.60
BrC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698779	1	26	-1.0	-38.54	244.49	2.91	-35.63
C1=NC2=C(CCCC2)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698780	0	36	-1.0	-40.64	285.55	5.03	-35.61
C1=NC2=C(CCCC2)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698780	1	36	-1.0	-40.62	285.62	5.06	-35.56
CCC1=NN(C)C(N2CCC(C3=N[N-]N=N3)C2)=C1[N+](=O)[O-]	REAL250004698781	0	36	-1.0	-43.63	301.64	3.31	-40.32
CCC1=NN(C)C(N2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004698781	1	36	-1.0	-43.67	301.71	3.31	-40.36
CC1=CC=C(N2CCC(C3=NN=N[N-]3)C2)C([N+](=O)[O-])=C1	REAL250004698782	0	33	-1.0	-45.58	279.79	5.57	-40.01
CC1=CC=C(N2CCC(C3=N[N-]N=N3)C2)C([N+](=O)[O-])=C1	REAL250004698782	1	33	-1.0	-45.59	279.72	5.56	-40.03
C1=CC=C(C2=NSC(N3CCC(C4=NN=N[N-]4)C3)=N2)C=C1	REAL250004698783	0	33	-1.0	-40.07	294.48	4.48	-35.59
C1=CC=C(C2=NSC(N3CCC(C4=N[N-]N=N4)C3)=N2)C=C1	REAL250004698783	1	33	-1.0	-40.07	294.41	4.47	-35.60
O=[N+]([O-])C1=C(N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004698784	0	27	-1.0	-42.33	251.04	3.66	-38.67
O=[N+]([O-])C1=C(N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004698784	1	27	-1.0	-42.33	251.11	3.68	-38.65
O=[N+]([O-])C1=CC(Cl)=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698785	0	29	-1.0	-41.25	271.83	4.46	-36.79
O=[N+]([O-])C1=CC(Cl)=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698785	1	29	-1.0	-41.24	271.76	4.44	-36.80
COCC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698786	0	33	-1.0	-39.28	274.56	1.42	-37.86
COCC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698786	1	33	-1.0	-39.30	274.63	1.43	-37.87
C1CC1C1=NC(N2CCC(C3=N[N-]N=N3)C2)=C2CCCC2=N1	REAL250004698787	0	40	-1.0	-43.41	314.99	5.64	-37.77
C1CC1C1=NC(N2CCC(C3=NN=N[N-]3)C2)=C2CCCC2=N1	REAL250004698787	1	40	-1.0	-43.39	315.06	5.65	-37.74
CC1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=C1C#N	REAL250004698788	0	31	-1.0	-41.56	263.68	3.12	-38.44
CC1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=C1C#N	REAL250004698788	1	31	-1.0	-41.55	263.61	3.11	-38.44
COCC1=NC(OC)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698789	0	37	-1.0	-39.50	309.16	-1.00	-40.50
COCC1=NC(OC)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698789	1	37	-1.0	-39.54	309.23	-0.99	-40.53
CCC1=CC(C)=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698790	0	35	-1.0	-44.67	286.68	4.38	-40.29
CCC1=CC(C)=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698790	1	35	-1.0	-44.66	286.75	4.39	-40.27
CCN1C=CN=C(N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004698791	0	33	-1.0	-45.64	274.68	3.45	-42.19
CCN1C=CN=C(N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004698791	1	33	-1.0	-45.63	274.61	3.45	-42.18
COC1=CC=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C12	REAL250004698792	0	36	-1.0	-44.74	296.45	4.59	-40.15
COC1=CC=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C12	REAL250004698792	1	36	-1.0	-44.77	296.38	4.58	-40.19
CC1=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2S1	REAL250004698793	0	32	-1.0	-42.34	278.15	4.27	-38.07
CC1=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2S1	REAL250004698793	1	32	-1.0	-42.34	278.08	4.25	-38.09
CCC1=NC=NC(N2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004698794	0	32	-1.0	-38.68	266.36	2.92	-35.76
CCC1=NC=NC(N2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004698794	1	32	-1.0	-38.68	266.44	2.92	-35.76
N#CC1=CC=C(N2CCC(C3=NN=N[N-]3)C2)C([N+](=O)[O-])=C1	REAL250004698795	0	31	-1.0	-44.94	279.11	5.32	-39.62
N#CC1=CC=C(N2CCC(C3=N[N-]N=N3)C2)C([N+](=O)[O-])=C1	REAL250004698795	1	31	-1.0	-44.93	279.03	5.31	-39.62
ClC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C2CC2)=N1	REAL250004698796	0	33	-1.0	-38.73	293.04	4.05	-34.68
ClC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C2CC2)=N1	REAL250004698796	1	33	-1.0	-38.73	293.11	4.06	-34.67
FC(F)(F)C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004698797	0	29	-1.0	-36.13	262.58	1.83	-34.30
FC(F)(F)C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004698797	1	29	-1.0	-36.11	262.51	1.80	-34.31
N#CC1=CC([N+](=O)[O-])=CC=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698798	0	31	-1.0	-49.07	274.91	3.83	-45.24
N#CC1=CC([N+](=O)[O-])=CC=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698798	1	31	-1.0	-49.07	274.97	3.85	-45.22
FC(F)(F)C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004698799	0	29	-1.0	-36.13	262.58	1.83	-34.30
FC(F)(F)C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004698799	1	29	-1.0	-36.11	262.51	1.80	-34.31
N#CC1=CC=C([N+](=O)[O-])C(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698800	0	31	-1.0	-44.94	279.17	5.31	-39.63
N#CC1=CC=C([N+](=O)[O-])C(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698800	1	31	-1.0	-44.95	279.09	5.31	-39.64
CS(=O)(=O)C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698801	0	33	-1.0	-49.70	288.90	-0.14	-49.84
CS(=O)(=O)C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698801	1	33	-1.0	-49.68	288.82	-0.15	-49.83
CC(C)(C)C1=CC=C(C#N)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698802	0	40	-1.0	-45.46	319.81	4.22	-41.24
CC(C)(C)C1=CC=C(C#N)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698802	1	40	-1.0	-45.45	319.74	4.21	-41.24
CCOC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698803	0	33	-1.0	-38.56	275.57	1.01	-37.55
CCOC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698803	1	33	-1.0	-38.58	275.50	0.99	-37.59
CC1=CC(C(F)(F)F)=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698804	0	32	-1.0	-43.35	285.90	3.64	-39.71
CC1=CC(C(F)(F)F)=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698804	1	32	-1.0	-43.32	285.98	3.65	-39.67
CC1=C(Cl)C=NC(N2CCC(C3=N[N-]N=N3)C2)=C1C#N	REAL250004698805	0	31	-1.0	-42.00	274.21	2.56	-39.44
CC1=C(Cl)C=NC(N2CCC(C3=NN=N[N-]3)C2)=C1C#N	REAL250004698805	1	31	-1.0	-41.98	274.28	2.57	-39.41
CC(C)(C)C1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698806	0	38	-1.0	-38.37	304.78	4.00	-34.37
CC(C)(C)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698806	1	38	-1.0	-38.34	304.84	4.02	-34.32
N#CC1=C(Cl)N=C(N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004698807	0	25	-1.0	-34.14	255.53	1.89	-32.25
N#CC1=C(Cl)N=C(N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004698807	1	25	-1.0	-34.14	255.46	1.87	-32.27
O=[N+]([O-])C1=CC(Cl)=CC=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698808	0	30	-1.0	-42.63	275.04	5.44	-37.19
O=[N+]([O-])C1=CC(Cl)=CC=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698808	1	30	-1.0	-42.66	275.12	5.44	-37.22
CC1=CSC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C12	REAL250004698809	0	32	-1.0	-38.04	274.17	3.31	-34.73
CC1=CSC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C12	REAL250004698809	1	32	-1.0	-38.03	274.09	3.30	-34.73
FC(F)(F)C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698810	0	30	-1.0	-40.44	266.91	3.32	-37.12
FC(F)(F)C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698810	1	30	-1.0	-40.45	266.84	3.32	-37.13
O=[N+]([O-])C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004698811	0	26	-1.0	-35.62	247.66	1.71	-33.91
O=[N+]([O-])C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004698811	1	26	-1.0	-35.57	247.58	1.70	-33.87
CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=CC=C1[N+](=O)[O-]	REAL250004698812	0	32	-1.0	-35.49	273.58	3.02	-32.47
CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=CC=C1[N+](=O)[O-]	REAL250004698812	1	32	-1.0	-35.51	273.65	3.03	-32.48
CCOC(=O)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004698813	0	35	-1.0	-42.02	299.40	2.16	-39.86
CCOC(=O)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004698813	1	35	-1.0	-42.01	299.33	2.15	-39.86
ClC1=CN=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698814	0	26	-1.0	-36.81	227.56	1.79	-35.02
ClC1=CN=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698814	1	26	-1.0	-36.85	227.49	1.76	-35.09
CCC1=NN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1CC	REAL250004698815	0	37	-1.0	-45.87	297.72	3.72	-42.15
CCC1=NN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1CC	REAL250004698815	1	37	-1.0	-45.88	297.79	3.74	-42.14
N#CC1=CC=CC(C#N)=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698816	0	30	-1.0	-48.47	258.71	3.85	-44.62
N#CC1=CC=CC(C#N)=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698816	1	30	-1.0	-48.47	258.63	3.84	-44.63
CC(C)(C)C1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698817	0	35	-1.0	-37.90	297.14	3.05	-34.85
CC(C)(C)C1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698817	1	35	-1.0	-37.92	297.07	3.04	-34.88
COC(=O)C1=CN=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698818	0	32	-1.0	-42.08	276.31	3.72	-38.36
COC(=O)C1=CN=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698818	1	32	-1.0	-42.08	276.24	3.70	-38.38
C1=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C2S1	REAL250004698819	0	29	-1.0	-42.32	256.14	3.14	-39.18
C1=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C2S1	REAL250004698819	1	29	-1.0	-42.31	256.07	3.13	-39.18
CCOC(=O)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698820	0	35	-1.0	-48.81	300.92	3.15	-45.66
CCOC(=O)C1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698820	1	35	-1.0	-48.83	300.86	3.14	-45.69
COC(=O)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698821	0	32	-1.0	-39.55	278.22	2.99	-36.56
COC(=O)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698821	1	32	-1.0	-39.53	278.15	2.98	-36.55
COC(=O)CC1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698822	0	35	-1.0	-49.01	298.14	4.04	-44.97
COC(=O)CC1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698822	1	35	-1.0	-48.98	298.21	4.05	-44.93
FC1=C2N=C(N3CCC(C4=NN=N[N-]4)C3)OC2=CC=C1	REAL250004698823	0	30	-1.0	-46.17	262.17	0.92	-45.25
FC1=C2N=C(N3CCC(C4=N[N-]N=N4)C3)OC2=CC=C1	REAL250004698823	1	30	-1.0	-46.15	262.11	0.92	-45.23
CN1N=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C21	REAL250004698824	0	32	-1.0	-41.85	269.51	2.93	-38.92
CN1N=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C21	REAL250004698824	1	32	-1.0	-41.82	269.43	2.93	-38.89
FC(F)(F)C1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698825	0	26	-1.0	-37.83	255.50	1.63	-36.20
FC(F)(F)C1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698825	1	26	-1.0	-37.81	255.42	1.62	-36.19
CC1=NN=C(N2CCC(C3=N[N-]N=N3)C2)C(C#N)=C1C	REAL250004698826	0	33	-1.0	-43.25	276.51	2.41	-40.84
CC1=NN=C(N2CCC(C3=NN=N[N-]3)C2)C(C#N)=C1C	REAL250004698826	1	33	-1.0	-43.28	276.58	2.41	-40.87
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(CO)=N1	REAL250004698827	0	33	-1.0	-45.96	277.24	-0.67	-46.63
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(CO)=N1	REAL250004698827	1	33	-1.0	-45.97	277.31	-0.66	-46.63
CC1=NOC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C12	REAL250004698828	0	31	-1.0	-38.28	267.12	1.28	-37.00
CC1=NOC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C12	REAL250004698828	1	31	-1.0	-38.23	267.04	1.27	-36.96
CC1=C2SC(N3CCC(C4=NN=N[N-]4)C3)=NC2=CC=C1	REAL250004698829	0	33	-1.0	-41.30	285.18	3.89	-37.41
CC1=C2SC(N3CCC(C4=N[N-]N=N4)C3)=NC2=CC=C1	REAL250004698829	1	33	-1.0	-41.29	285.11	3.87	-37.42
O=[N+]([O-])C1=CC=C(Cl)C=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698830	0	30	-1.0	-42.51	275.04	5.43	-37.08
O=[N+]([O-])C1=CC=C(Cl)C=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698830	1	30	-1.0	-42.50	275.11	5.43	-37.07
COC(=O)C1=CC(C)=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698831	0	35	-1.0	-44.13	300.25	3.58	-40.55
COC(=O)C1=CC(C)=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698831	1	35	-1.0	-44.13	300.31	3.59	-40.54
CCN1N=C(C)C([N+](=O)[O-])=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698832	0	36	-1.0	-45.22	296.20	3.35	-41.87
CCN1N=C(C)C([N+](=O)[O-])=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698832	1	36	-1.0	-45.29	296.27	3.35	-41.94
O=[N+]([O-])C1=CN=CC(Cl)=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698833	0	29	-1.0	-37.20	261.82	3.23	-33.97
O=[N+]([O-])C1=CN=CC(Cl)=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698833	1	29	-1.0	-37.21	261.75	3.22	-33.99
BrC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698834	0	26	-1.0	-38.52	244.57	2.92	-35.60
BrC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698834	1	26	-1.0	-38.54	244.49	2.91	-35.63
COC(=O)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698835	0	32	-1.0	-39.55	278.22	2.99	-36.56
COC(=O)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698835	1	32	-1.0	-39.53	278.15	2.98	-36.55
COC(=O)C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)C(C#N)=N1	REAL250004698836	0	34	-1.0	-37.80	303.66	2.64	-35.16
COC(=O)C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)C(C#N)=N1	REAL250004698836	1	34	-1.0	-37.77	303.58	2.62	-35.15
O=[N+]([O-])C1=CN=CC(Cl)=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698837	0	29	-1.0	-37.20	261.82	3.23	-33.97
O=[N+]([O-])C1=CN=CC(Cl)=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698837	1	29	-1.0	-37.21	261.75	3.22	-33.99
O=[N+]([O-])C1=CC=[N+]([O-])C=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698838	0	30	-1.0	-48.21	265.89	3.38	-44.83
O=[N+]([O-])C1=CC=[N+]([O-])C=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698838	1	30	-1.0	-48.21	265.96	3.39	-44.82
CC1=CC=C(C#N)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698839	0	31	-1.0	-43.53	264.75	3.40	-40.13
CC1=CC=C(C#N)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698839	1	31	-1.0	-43.49	264.67	3.38	-40.11
CC1=NSC(N2CCC(C3=N[N-]N=N3)C2)=C1C#N	REAL250004698840	0	28	-1.0	-38.45	255.40	1.55	-36.90
CC1=NSC(N2CCC(C3=NN=N[N-]3)C2)=C1C#N	REAL250004698840	1	28	-1.0	-38.49	255.47	1.57	-36.92
O=[N+]([O-])C1=CC=CC(F)=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698841	0	30	-1.0	-44.08	260.31	4.79	-39.29
O=[N+]([O-])C1=CC=CC(F)=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698841	1	30	-1.0	-44.09	260.24	4.78	-39.31
CCC1=NC(C)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698842	1	35	-1.0	-42.50	287.31	3.37	-39.13
CCC1=NC(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698842	1	35	-1.0	-42.49	287.37	3.39	-39.10
C1=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2C=N1	REAL250004698843	0	31	-1.0	-39.10	264.15	2.80	-36.30
C1=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2C=N1	REAL250004698843	1	31	-1.0	-39.12	264.08	2.79	-36.33
N#CC1=CC=CC(N2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004698844	0	31	-1.0	-50.33	283.01	4.46	-45.87
N#CC1=CC=CC(N2CCC(C3=N[N-]N=N3)C2)=C1[N+](=O)[O-]	REAL250004698844	1	31	-1.0	-50.31	282.94	4.46	-45.85
CC1=NC(C#N)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698845	0	30	-1.0	-38.76	265.72	2.41	-36.35
CC1=NC(C#N)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698845	1	30	-1.0	-38.76	265.80	2.42	-36.34
CCC1=NC(C#N)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698846	0	33	-1.0	-36.51	285.70	2.48	-34.03
CCC1=NC(C#N)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698846	1	33	-1.0	-36.50	285.77	2.49	-34.01
CC1=CC(C#N)=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698847	0	31	-1.0	-41.99	263.55	3.68	-38.31
CC1=CC(C#N)=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698847	1	31	-1.0	-41.98	263.48	3.66	-38.32
CC1=C2OC(N3CCC(C4=NN=N[N-]4)C3)=NC2=CC=C1	REAL250004698848	0	33	-1.0	-42.67	276.62	1.71	-40.96
CC1=C2OC(N3CCC(C4=N[N-]N=N4)C3)=NC2=CC=C1	REAL250004698848	1	33	-1.0	-42.66	276.54	1.71	-40.95
FC(F)(F)C1=NN=C(N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004698849	0	26	-1.0	-38.88	255.05	1.42	-37.46
FC(F)(F)C1=NN=C(N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004698849	1	26	-1.0	-38.87	254.98	1.40	-37.47
FC(F)(F)C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004698850	0	29	-1.0	-36.13	262.58	1.83	-34.30
FC(F)(F)C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004698850	1	29	-1.0	-36.11	262.51	1.80	-34.31
FC1=C2SC(N3CCC(C4=NN=N[N-]4)C3)=NC2=CC=C1	REAL250004698851	0	30	-1.0	-41.90	271.24	3.33	-38.57
FC1=C2SC(N3CCC(C4=N[N-]N=N4)C3)=NC2=CC=C1	REAL250004698851	1	30	-1.0	-41.90	271.17	3.32	-38.58
CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=CC=C1C#N	REAL250004698852	0	31	-1.0	-36.67	266.40	2.61	-34.06
CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=CC=C1C#N	REAL250004698852	1	31	-1.0	-36.68	266.47	2.63	-34.05
N#CC1=CC([N+](=O)[O-])=CC=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698853	0	31	-1.0	-49.07	274.91	3.83	-45.24
N#CC1=CC([N+](=O)[O-])=CC=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698853	1	31	-1.0	-49.07	274.97	3.85	-45.22
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=C(F)C=C1[N+](=O)[O-]	REAL250004698854	0	33	-1.0	-34.73	283.20	4.48	-30.25
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=C(F)C=C1[N+](=O)[O-]	REAL250004698854	1	33	-1.0	-34.76	283.28	4.49	-30.27
N#CC1=C(Cl)SC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698855	0	25	-1.0	-40.52	257.54	2.07	-38.45
N#CC1=C(Cl)SC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698855	1	25	-1.0	-40.53	257.47	2.04	-38.49
CCCC1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698856	0	32	-1.0	-37.72	279.29	2.64	-35.08
CCCC1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698856	1	32	-1.0	-37.75	279.36	2.65	-35.10
CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=C(Cl)C=C1C#N	REAL250004698857	0	31	-1.0	-38.11	279.55	3.80	-34.31
CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=C(Cl)C=C1C#N	REAL250004698857	1	31	-1.0	-38.12	279.62	3.82	-34.30
CCCC1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698858	0	32	-1.0	-37.72	279.29	2.64	-35.08
CCCC1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698858	1	32	-1.0	-37.75	279.36	2.65	-35.10
C1=NC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2N1C1CC1	REAL250004698859	0	36	-1.0	-45.81	299.52	5.97	-39.84
C1=NC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2N1C1CC1	REAL250004698859	1	36	-1.0	-45.78	299.45	5.96	-39.82
COC(=O)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698860	0	32	-1.0	-48.92	279.06	2.24	-46.68
COC(=O)C1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698860	1	32	-1.0	-48.96	279.00	2.22	-46.74
CCOC(=O)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004698861	0	33	-1.0	-38.98	294.78	2.57	-36.41
CCOC(=O)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004698861	1	33	-1.0	-39.02	294.71	2.56	-36.46
ClC1=CN=NC(N2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004698862	0	26	-1.0	-39.36	250.88	2.10	-37.26
ClC1=CN=NC(N2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004698862	1	26	-1.0	-39.34	250.81	2.09	-37.25
CC(C)(C)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698863	0	38	-1.0	-36.96	300.97	4.20	-32.76
CC(C)(C)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698863	1	38	-1.0	-36.93	301.04	4.21	-32.72
CCN1C(C)=NC([N+](=O)[O-])=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698864	0	36	-1.0	-39.71	290.48	5.13	-34.58
CCN1C(C)=NC([N+](=O)[O-])=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698864	1	36	-1.0	-39.73	290.56	5.15	-34.58
CCOC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C)=N1	REAL250004698865	0	36	-1.0	-40.05	298.90	1.50	-38.55
CCOC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C)=N1	REAL250004698865	1	36	-1.0	-40.07	298.97	1.51	-38.56
O=[N+]([O-])C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004698866	0	29	-1.0	-36.79	260.72	3.04	-33.75
O=[N+]([O-])C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004698866	1	29	-1.0	-36.82	260.65	3.04	-33.78
CC1=CSC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C12	REAL250004698867	0	32	-1.0	-40.25	276.13	4.82	-35.43
CC1=CSC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C12	REAL250004698867	1	32	-1.0	-40.22	276.04	4.82	-35.40
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=C1C#N	REAL250004698868	0	31	-1.0	-36.66	266.43	2.66	-34.00
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=C1C#N	REAL250004698868	1	31	-1.0	-36.66	266.50	2.68	-33.98
CN1N=NC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C21	REAL250004698869	0	31	-1.0	-40.10	265.79	1.74	-38.36
CN1N=NC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C21	REAL250004698869	1	31	-1.0	-40.04	265.71	1.73	-38.31
C1=NC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2S1	REAL250004698870	0	28	-1.0	-39.54	251.38	1.34	-38.20
C1=NC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2S1	REAL250004698870	1	28	-1.0	-39.50	251.31	1.32	-38.18
COC(=O)C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004698871	0	32	-1.0	-37.90	277.27	1.34	-36.56
COC(=O)C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004698871	1	32	-1.0	-37.86	277.20	1.33	-36.53
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C)=C1C#N	REAL250004698872	0	34	-1.0	-41.39	286.87	3.76	-37.63
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C)=C1C#N	REAL250004698872	1	34	-1.0	-41.39	286.93	3.77	-37.62
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=C([N+](=O)[O-])S1	REAL250004698873	0	30	-1.0	-39.02	273.47	4.44	-34.58
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=C([N+](=O)[O-])S1	REAL250004698873	1	30	-1.0	-39.01	273.55	4.45	-34.56
N#CC1=CC=C([N+](=O)[O-])C(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698875	0	31	-1.0	-44.94	279.17	5.31	-39.63
N#CC1=CC=C([N+](=O)[O-])C(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698875	1	31	-1.0	-44.95	279.09	5.31	-39.64
N#CC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004698876	0	28	-1.0	-38.86	253.14	2.79	-36.07
N#CC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004698876	1	28	-1.0	-38.87	253.06	2.79	-36.08
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=C(C#N)C=C1[N+](=O)[O-]	REAL250004698877	0	34	-1.0	-36.05	296.98	5.03	-31.02
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=C(C#N)C=C1[N+](=O)[O-]	REAL250004698877	1	34	-1.0	-36.05	297.05	5.05	-31.00
CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=NC=C1[N+](=O)[O-]	REAL250004698878	0	31	-1.0	-37.76	269.94	3.74	-34.02
CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=NC=C1[N+](=O)[O-]	REAL250004698878	1	31	-1.0	-37.72	270.02	3.75	-33.97
C1CCC(C2=NSC(N3CCC(C4=N[N-]N=N4)C3)=N2)C1	REAL250004698879	0	36	-1.0	-37.96	301.02	3.64	-34.32
C1CCC(C2=NSC(N3CCC(C4=NN=N[N-]4)C3)=N2)C1	REAL250004698879	1	36	-1.0	-37.98	301.09	3.65	-34.33
N#CC1=CC=CC([N+](=O)[O-])=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698880	0	31	-1.0	-50.50	266.79	4.70	-45.80
N#CC1=CC=CC([N+](=O)[O-])=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698880	1	31	-1.0	-50.47	266.71	4.68	-45.79
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=C(C#N)C=N1	REAL250004698881	0	31	-1.0	-37.23	269.68	2.66	-34.57
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=C(C#N)C=N1	REAL250004698881	1	31	-1.0	-37.21	269.61	2.65	-34.56
NC(=O)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698882	0	30	-1.0	-42.93	258.66	-1.56	-44.49
NC(=O)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698882	1	30	-1.0	-42.92	258.58	-1.58	-44.50
NC(=O)C1=NC=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698883	0	30	-1.0	-46.13	258.42	-1.65	-47.78
NC(=O)C1=NC=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698883	1	30	-1.0	-46.17	258.35	-1.65	-47.82
FC1=NC2=CC=CC=C2N=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698884	0	32	-1.0	-42.15	273.60	2.47	-39.68
FC1=NC2=CC=CC=C2N=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698884	1	32	-1.0	-42.11	273.52	2.47	-39.64
N#CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=C([N+](=O)[O-])S1	REAL250004698885	0	28	-1.0	-37.33	272.72	4.21	-33.12
N#CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=C([N+](=O)[O-])S1	REAL250004698885	1	28	-1.0	-37.31	272.79	4.23	-33.08
CCOC1=NC(N2CCC(C3=NN=N[N-]3)C2)=NC=C1Cl	REAL250004698886	0	33	-1.0	-38.17	293.46	2.23	-35.94
CCOC1=NC(N2CCC(C3=N[N-]N=N3)C2)=NC=C1Cl	REAL250004698886	1	33	-1.0	-38.20	293.39	2.22	-35.98
O=C1NC=CC(N2CCC(C3=N[N-]N=N3)C2)=C1[N+](=O)[O-]	REAL250004698887	0	30	-1.0	-62.98	263.58	3.77	-59.21
O=C1NC=CC(N2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004698887	1	30	-1.0	-62.98	263.66	3.78	-59.20
O=C1N=C(N2CCC(C3=N[N-]N=N3)C2)C=C(Cl)N1	REAL250004698888	0	27	-1.0	-49.61	251.09	0.56	-49.05
O=C1N=C(N2CCC(C3=NN=N[N-]3)C2)C=C(Cl)N1	REAL250004698888	1	27	-1.0	-49.64	251.17	0.56	-49.08
ClC1=CSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698889	0	24	-1.0	-35.70	234.39	1.28	-34.42
ClC1=CSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698889	1	24	-1.0	-35.69	234.32	1.28	-34.41
CCC1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698890	0	29	-1.0	-37.82	257.79	1.86	-35.96
CCC1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698890	1	29	-1.0	-37.82	257.86	1.88	-35.94
BrC1=CC=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698891	0	27	-1.0	-41.30	241.91	3.11	-38.19
BrC1=CC=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698891	1	27	-1.0	-41.28	241.98	3.11	-38.17
N#CC1=CC2=CC=CN=C2N=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698892	0	33	-1.0	-51.39	285.73	3.98	-47.41
N#CC1=CC2=CC=CN=C2N=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698892	1	33	-1.0	-51.39	285.65	3.96	-47.43
C(C1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1)C1CC1	REAL250004698893	0	33	-1.0	-36.13	287.56	3.28	-32.85
C(C1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1)C1CC1	REAL250004698893	1	33	-1.0	-36.12	287.63	3.28	-32.84
COC(=O)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698894	0	32	-1.0	-40.99	278.65	2.33	-38.66
COC(=O)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698894	1	32	-1.0	-40.96	278.57	2.31	-38.65
FC(F)(F)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698895	0	29	-1.0	-36.25	261.33	2.64	-33.61
FC(F)(F)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698895	1	29	-1.0	-36.21	261.26	2.62	-33.59
COC(=O)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004698896	0	32	-1.0	-42.18	277.54	1.24	-40.94
COC(=O)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004698896	1	32	-1.0	-42.19	277.46	1.22	-40.97
C1=NC(C2CC2)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698897	0	33	-1.0	-41.63	272.32	4.25	-37.38
C1=NC(C2CC2)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698897	1	33	-1.0	-41.64	272.39	4.27	-37.37
CC(C)CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698898	0	38	-1.0	-36.79	301.93	4.97	-31.82
CC(C)CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698898	1	38	-1.0	-36.76	302.01	5.00	-31.76
CCCCC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698899	0	38	-1.0	-36.93	306.83	4.56	-32.37
CCCCC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698899	1	38	-1.0	-36.93	306.91	4.58	-32.35
C1=NN2C(=N1)N=C1CCCC1=C2N1CCC(C2=NN=N[N-]2)C1	REAL250004698900	0	36	-1.0	-40.77	287.74	8.02	-32.75
C1=NN2C(=N1)N=C1CCCC1=C2N1CCC(C2=N[N-]N=N2)C1	REAL250004698900	1	36	-1.0	-40.79	287.67	8.02	-32.77
O=[N+]([O-])C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698901	0	29	-1.0	-41.11	256.40	3.02	-38.09
O=[N+]([O-])C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698901	1	29	-1.0	-41.10	256.33	3.02	-38.08
FC1=C2OC(N3CCC(C4=NN=N[N-]4)C3)=NC2=CC=C1	REAL250004698902	0	30	-1.0	-44.30	262.26	0.43	-43.87
FC1=C2OC(N3CCC(C4=N[N-]N=N4)C3)=NC2=CC=C1	REAL250004698902	1	30	-1.0	-44.28	262.19	0.42	-43.86
O=[N+]([O-])C1=NC=CC=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698903	0	29	-1.0	-42.95	252.73	4.29	-38.66
O=[N+]([O-])C1=NC=CC=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698903	1	29	-1.0	-42.94	252.65	4.26	-38.68
COC(C)(C)C1=NSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698904	0	36	-1.0	-40.34	302.98	1.28	-39.06
COC(C)(C)C1=NSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698904	1	36	-1.0	-40.35	302.90	1.27	-39.08
O=[N+]([O-])C1=C(N2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004698905	0	27	-1.0	-45.20	251.34	3.61	-41.59
O=[N+]([O-])C1=C(N2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004698905	1	27	-1.0	-45.21	251.41	3.62	-41.59
N#CC1=C2C=CSC2=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698906	0	31	-1.0	-40.25	281.32	4.19	-36.06
N#CC1=C2C=CSC2=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698906	1	31	-1.0	-40.25	281.24	4.19	-36.06
CC1=CC(C#N)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698907	0	31	-1.0	-40.11	268.85	2.77	-37.34
CC1=CC(C#N)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698907	1	31	-1.0	-40.09	268.92	2.78	-37.31
N#CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C2CC2)=N1	REAL250004698908	0	34	-1.0	-38.53	297.13	3.94	-34.59
N#CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C2CC2)=N1	REAL250004698908	1	34	-1.0	-38.48	297.20	3.95	-34.53
CC1=CC(C(F)(F)F)=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698909	0	33	-1.0	-39.84	288.01	4.35	-35.49
CC1=CC(C(F)(F)F)=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698909	1	33	-1.0	-39.86	287.94	4.35	-35.51
CCC1=CSC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698910	0	30	-1.0	-41.41	262.48	2.42	-38.99
CCC1=CSC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698910	1	30	-1.0	-41.42	262.55	2.43	-38.99
FC1=CC=C2N=C(N3CCC(C4=NN=N[N-]4)C3)SC2=C1	REAL250004698911	0	30	-1.0	-37.28	270.25	3.49	-33.79
FC1=CC=C2N=C(N3CCC(C4=N[N-]N=N4)C3)SC2=C1	REAL250004698911	1	30	-1.0	-37.27	270.17	3.48	-33.79
CCCOC1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698912	0	36	-1.0	-40.26	298.77	2.50	-37.76
CCCOC1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698912	1	36	-1.0	-40.23	298.71	2.49	-37.74
O=[N+]([O-])C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004698913	0	30	-1.0	-43.23	262.27	3.52	-39.71
O=[N+]([O-])C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004698913	1	30	-1.0	-43.27	262.33	3.54	-39.73
C1=CC=C(C2=CC(N3CCC(C4=NN=N[N-]4)C3)=NC=N2)C=C1	REAL250004698914	0	36	-1.0	-38.76	298.58	5.25	-33.51
C1=CC=C(C2=CC(N3CCC(C4=N[N-]N=N4)C3)=NC=N2)C=C1	REAL250004698914	1	36	-1.0	-38.76	298.51	5.23	-33.53
O=C1NN=C(Cl)C=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698915	0	27	-1.0	-43.24	247.56	0.08	-43.16
O=C1NN=C(Cl)C=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698915	1	27	-1.0	-43.23	247.63	0.09	-43.14
O=C1NN=C(Cl)C=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698916	0	27	-1.0	-43.24	247.56	0.08	-43.16
O=C1NN=C(Cl)C=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698916	1	27	-1.0	-43.23	247.63	0.09	-43.14
CC1=NN2C(=N1)N=C(C)C=C2N1CCC(C2=NN=N[N-]2)C1	REAL250004698917	0	35	-1.0	-41.32	292.09	6.94	-34.38
CC1=NN2C(=N1)N=C(C)C=C2N1CCC(C2=N[N-]N=N2)C1	REAL250004698917	1	35	-1.0	-41.36	292.02	6.92	-34.44
CCC1=CNC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C12	REAL250004698918	0	36	-1.0	-43.64	296.71	4.85	-38.79
CCC1=CNC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C12	REAL250004698918	1	36	-1.0	-43.61	296.76	4.85	-38.76
CCC1=C(N2CCC(C3=NN=N[N-]3)C2)N2N=CN=C2N=C1C	REAL250004698919	0	38	-1.0	-41.74	306.24	8.31	-33.43
CCC1=C(N2CCC(C3=N[N-]N=N3)C2)N2N=CN=C2N=C1C	REAL250004698919	1	38	-1.0	-41.76	306.16	8.31	-33.45
C1=NC(C2CC2)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698920	0	33	-1.0	-41.63	272.32	4.25	-37.38
C1=NC(C2CC2)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698920	1	33	-1.0	-41.64	272.39	4.27	-37.37
C1=CC=C(C2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=N2)C=C1	REAL250004698921	0	35	-1.0	-43.14	297.20	7.03	-36.11
C1=CC=C(C2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=N2)C=C1	REAL250004698921	1	35	-1.0	-43.09	297.14	7.02	-36.07
O=[N+]([O-])C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004698922	0	29	-1.0	-36.78	268.04	3.47	-33.31
O=[N+]([O-])C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004698922	1	29	-1.0	-36.76	267.97	3.46	-33.30
C1=CC=C2SC(N3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004698924	0	30	-1.0	-43.25	266.88	3.53	-39.72
C1=CC=C2SC(N3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004698924	1	30	-1.0	-43.29	266.81	3.51	-39.78
COC(=O)C1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698925	0	32	-1.0	-41.02	278.41	3.13	-37.89
COC(=O)C1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698925	1	32	-1.0	-41.00	278.34	3.12	-37.88
CC(C)(C)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698926	0	38	-1.0	-36.96	300.97	4.20	-32.76
CC(C)(C)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698926	1	38	-1.0	-36.93	301.04	4.21	-32.72
CCC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(CC)=N1	REAL250004698927	1	38	-1.0	-42.20	308.14	4.16	-38.04
CCC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(CC)=N1	REAL250004698927	1	38	-1.0	-42.22	308.20	4.17	-38.05
COC(=O)C1=CN=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698928	0	32	-1.0	-42.72	277.78	1.23	-41.49
COC(=O)C1=CN=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698928	1	32	-1.0	-42.72	277.70	1.21	-41.51
FC(F)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004698929	0	29	-1.0	-38.67	256.01	2.46	-36.21
FC(F)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004698929	1	29	-1.0	-38.67	256.08	2.48	-36.19
COCC1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698930	0	33	-1.0	-38.73	278.05	0.62	-38.11
COCC1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698930	1	33	-1.0	-38.71	278.12	0.64	-38.07
CCOCC1=NC(C)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698931	0	39	-1.0	-45.18	321.35	2.70	-42.48
CCOCC1=NC(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698931	1	39	-1.0	-45.20	321.41	2.71	-42.49
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C2CCC2)=N1	REAL250004698932	0	39	-1.0	-42.82	313.37	4.82	-38.00
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C2CCC2)=N1	REAL250004698932	1	39	-1.0	-42.80	313.45	4.83	-37.97
CN1N=CC([N+](=O)[O-])=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698933	0	30	-1.0	-34.92	248.75	1.62	-33.30
CN1N=CC([N+](=O)[O-])=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698933	1	30	-1.0	-34.91	248.68	1.62	-33.29
O=[N+]([O-])C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004698934	0	29	-1.0	-36.79	260.72	3.04	-33.75
O=[N+]([O-])C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004698934	1	29	-1.0	-36.82	260.65	3.04	-33.78
BrC1=CN=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698935	0	26	-1.0	-40.96	243.46	1.14	-39.82
BrC1=CN=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698935	1	26	-1.0	-40.93	243.38	1.12	-39.81
ClC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004698936	0	26	-1.0	-39.24	238.76	1.05	-38.19
ClC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004698936	1	26	-1.0	-39.21	238.69	1.04	-38.17
N#CC1=CC=C(Cl)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698937	0	28	-1.0	-43.76	259.47	3.30	-40.46
N#CC1=CC=C(Cl)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698937	1	28	-1.0	-43.77	259.40	3.29	-40.48
CC1=CC(F)=C(C#N)C(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698938	0	32	-1.0	-38.37	280.24	4.56	-33.81
CC1=CC(F)=C(C#N)C(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698938	1	32	-1.0	-38.37	280.17	4.55	-33.82
NC1=NC(Cl)=C(N)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698939	0	30	-1.0	-39.21	261.34	0.36	-38.85
NC1=NC(Cl)=C(N)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698939	1	30	-1.0	-39.16	261.27	0.35	-38.81
O=[N+]([O-])C1=CC(Cl)=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698940	0	29	-1.0	-41.25	271.83	4.46	-36.79
O=[N+]([O-])C1=CC(Cl)=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698940	1	29	-1.0	-41.24	271.76	4.44	-36.80
COC1=CC=CC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C12	REAL250004698941	0	36	-1.0	-44.00	298.48	3.98	-40.02
COC1=CC=CC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C12	REAL250004698941	1	36	-1.0	-43.99	298.41	3.97	-40.02
NS(=O)(=O)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004698942	0	32	-1.0	-43.63	278.25	-4.04	-47.67
NS(=O)(=O)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004698942	1	32	-1.0	-43.63	278.17	-4.04	-47.67
CCOC1=NC(N2CCC(C3=NN=N[N-]3)C2)=NC=C1C	REAL250004698943	0	36	-1.0	-40.85	297.57	2.42	-38.43
CCOC1=NC(N2CCC(C3=N[N-]N=N3)C2)=NC=C1C	REAL250004698943	1	36	-1.0	-40.83	297.51	2.40	-38.43
C1=CSC(C2=CC(N3CCC(C4=NN=N[N-]4)C3)=NC=N2)=C1	REAL250004698944	0	33	-1.0	-41.25	291.80	5.06	-36.19
C1=CSC(C2=CC(N3CCC(C4=N[N-]N=N4)C3)=NC=N2)=C1	REAL250004698944	1	33	-1.0	-41.23	291.72	5.06	-36.17
NC1=NC(Cl)=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698945	0	27	-1.0	-37.85	250.84	2.56	-35.29
NC1=NC(Cl)=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698945	1	27	-1.0	-37.89	250.76	2.55	-35.34
FC1=CC=C2N=C(N3CCC(C4=NN=N[N-]4)C3)OC2=C1	REAL250004698946	0	30	-1.0	-38.71	261.62	1.12	-37.59
FC1=CC=C2N=C(N3CCC(C4=N[N-]N=N4)C3)OC2=C1	REAL250004698946	1	30	-1.0	-38.72	261.55	1.12	-37.60
CC(C)(C)C1=NC=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698947	0	37	-1.0	-39.35	300.31	5.63	-33.72
CC(C)(C)C1=NC=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698947	1	37	-1.0	-39.40	300.24	5.62	-33.78
CCN1N=NC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C21	REAL250004698948	0	34	-1.0	-40.02	287.67	2.65	-37.37
CCN1N=NC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C21	REAL250004698948	1	34	-1.0	-39.99	287.60	2.62	-37.37
C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C2CCC2)=N1	REAL250004698949	0	36	-1.0	-41.83	292.55	4.06	-37.77
C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C2CCC2)=N1	REAL250004698949	1	36	-1.0	-41.87	292.63	4.08	-37.79
CC1=NN2C(=N1)N=CC=C2N1CCC(C2=NN=N[N-]2)C1	REAL250004698950	0	32	-1.0	-41.53	270.46	6.31	-35.22
CC1=NN2C(=N1)N=CC=C2N1CCC(C2=N[N-]N=N2)C1	REAL250004698950	1	32	-1.0	-41.54	270.39	6.30	-35.24
COC(=O)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698951	0	32	-1.0	-48.92	279.06	2.24	-46.68
COC(=O)C1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698951	1	32	-1.0	-48.96	279.00	2.22	-46.74
C1=NC(N2CCC(C3=NN=N[N-]3)C2)=C2N=NN(C3CC3)C2=N1	REAL250004698952	0	35	-1.0	-41.23	297.05	3.45	-37.78
C1=NC(N2CCC(C3=N[N-]N=N3)C2)=C2N=NN(C3CC3)C2=N1	REAL250004698952	1	35	-1.0	-41.26	296.98	3.45	-37.81
CC1=CC([N+](=O)[O-])=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698953	0	32	-1.0	-39.88	277.27	4.11	-35.77
CC1=CC([N+](=O)[O-])=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698953	1	32	-1.0	-39.90	277.20	4.10	-35.80
CNC1=NC(N2CCC(C3=N[N-]N=N3)C2)=NC=C1Cl	REAL250004698954	0	31	-1.0	-40.08	274.76	2.72	-37.36
CNC1=NC(N2CCC(C3=NN=N[N-]3)C2)=NC=C1Cl	REAL250004698954	1	31	-1.0	-40.10	274.83	2.74	-37.36
CC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C([N+](=O)[O-])=C1	REAL250004698955	0	32	-1.0	-45.81	274.28	4.74	-41.07
CC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C([N+](=O)[O-])=C1	REAL250004698955	1	32	-1.0	-45.80	274.20	4.72	-41.08
C1=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C2N=C1	REAL250004698956	0	31	-1.0	-45.69	261.17	2.84	-42.85
C1=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C2N=C1	REAL250004698956	1	31	-1.0	-45.68	261.11	2.82	-42.86
CN1C=C([N+](=O)[O-])C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698957	0	30	-1.0	-46.36	266.28	2.73	-43.63
CN1C=C([N+](=O)[O-])C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698957	1	30	-1.0	-46.33	266.21	2.71	-43.62
CC1=NC(C2=COC=C2)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698958	0	36	-1.0	-39.69	304.16	3.18	-36.51
CC1=NC(C2=COC=C2)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698958	1	36	-1.0	-39.74	304.09	3.18	-36.56
CC1=NC(C2=CC=CO2)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698959	0	36	-1.0	-43.20	305.86	4.01	-39.19
CC1=NC(C2=CC=CO2)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698959	1	36	-1.0	-43.20	305.78	4.00	-39.20
C1=NC(CC2CC2)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698960	0	36	-1.0	-41.74	296.19	5.20	-36.54
C1=NC(CC2CC2)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698960	1	36	-1.0	-41.74	296.25	5.21	-36.53
CC1=C2N=C(N3CCC(C4=NN=N[N-]4)C3)OC2=CC=C1	REAL250004698961	0	33	-1.0	-41.54	276.69	1.16	-40.38
CC1=C2N=C(N3CCC(C4=N[N-]N=N4)C3)OC2=CC=C1	REAL250004698961	1	33	-1.0	-41.56	276.62	1.15	-40.41
CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=CC=C1[N+](=O)[O-]	REAL250004698962	0	32	-1.0	-35.49	273.58	3.02	-32.47
CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=CC=C1[N+](=O)[O-]	REAL250004698962	1	32	-1.0	-35.51	273.65	3.03	-32.48
C1=NN=C2C(N3CCC(C4=NN=N[N-]4)C3)=NC=CN12	REAL250004698963	0	29	-1.0	-45.14	249.48	4.97	-40.17
C1=NN=C2C(N3CCC(C4=N[N-]N=N4)C3)=NC=CN12	REAL250004698963	1	29	-1.0	-45.13	249.41	4.97	-40.16
FC1=CN=CC(Cl)=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698964	0	27	-1.0	-37.71	245.12	2.02	-35.69
FC1=CN=CC(Cl)=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698964	1	27	-1.0	-37.72	245.05	2.01	-35.71
CN1C(=O)C=C(N2CCC(C3=N[N-]N=N3)C2)NC1=O	REAL250004698965	0	31	-1.0	-38.17	261.92	1.68	-36.49
CN1C(=O)C=C(N2CCC(C3=NN=N[N-]3)C2)NC1=O	REAL250004698965	1	31	-1.0	-38.12	262.00	1.70	-36.42
CCOC1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698966	0	33	-1.0	-40.24	276.60	1.98	-38.26
CCOC1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698966	1	33	-1.0	-40.26	276.53	1.96	-38.30
COC(=O)C1=NC(C)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698967	0	35	-1.0	-48.34	300.64	2.83	-45.51
COC(=O)C1=NC(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698967	1	35	-1.0	-48.37	300.71	2.84	-45.53
CC1=NC2=NNC=C2C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698968	0	32	-1.0	-47.41	268.86	1.94	-45.47
CC1=NC2=NNC=C2C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698968	1	32	-1.0	-47.39	268.79	1.92	-45.47
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(C(F)(F)F)=N1	REAL250004698969	0	32	-1.0	-35.96	283.80	2.59	-33.37
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(C(F)(F)F)=N1	REAL250004698969	1	32	-1.0	-35.96	283.87	2.59	-33.37
CC1=C2C(=NN1)N=CN=C2N1CCC(C2=NN=N[N-]2)C1	REAL250004698970	0	32	-1.0	-45.45	269.72	2.84	-42.61
CC1=C2C(=NN1)N=CN=C2N1CCC(C2=N[N-]N=N2)C1	REAL250004698970	1	32	-1.0	-45.41	269.64	2.82	-42.59
O=C1C=C(N2CCC(C3=NN=N[N-]3)C2)C2=CC=CN=C2N1	REAL250004698971	0	33	-1.0	-38.86	280.22	2.82	-36.04
O=C1C=C(N2CCC(C3=N[N-]N=N3)C2)C2=CC=CN=C2N1	REAL250004698971	1	33	-1.0	-38.92	280.14	2.81	-36.11
BrC1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004698972	0	27	-1.0	-40.81	248.85	3.02	-37.79
BrC1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004698972	1	27	-1.0	-40.84	248.92	3.04	-37.80
C1=NC(C2CCCCC2)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698973	0	42	-1.0	-36.92	323.33	5.32	-31.60
C1=NC(C2CCCCC2)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698973	1	42	-1.0	-36.90	323.41	5.34	-31.56
CCC(C)C1=NC(C)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698974	1	41	-1.0	-42.72	325.74	4.60	-38.12
CCC(C)C1=NC(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698974	1	41	-1.0	-42.70	325.81	4.61	-38.09
C1=NN2C(=N1)N=CC=C2N1CCC(C2=NN=N[N-]2)C1	REAL250004698975	0	29	-1.0	-40.72	248.46	6.46	-34.26
C1=NN2C(=N1)N=CC=C2N1CCC(C2=N[N-]N=N2)C1	REAL250004698975	1	29	-1.0	-40.74	248.39	6.45	-34.29
CC1=CC=C2SC(N3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004698976	0	33	-1.0	-39.76	285.19	4.07	-35.69
CC1=CC=C2SC(N3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004698976	1	33	-1.0	-39.74	285.12	4.06	-35.68
CC(C)(C)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C(C#N)=C1	REAL250004698977	0	40	-1.0	-39.66	320.69	4.88	-34.78
CC(C)(C)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C(C#N)=C1	REAL250004698977	1	40	-1.0	-39.64	320.62	4.88	-34.76
ClC1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698978	0	26	-1.0	-38.71	239.99	2.81	-35.90
ClC1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698978	1	26	-1.0	-38.71	239.92	2.81	-35.90
N#CC1=NC=C(N2CCC(C3=NN=N[N-]3)C2)N=C1C#N	REAL250004698979	0	28	-1.0	-34.93	261.94	0.35	-34.58
N#CC1=NC=C(N2CCC(C3=N[N-]N=N3)C2)N=C1C#N	REAL250004698979	1	28	-1.0	-34.90	261.87	0.35	-34.55
FC(F)(F)C1=CC=NN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698980	0	29	-1.0	-43.58	261.80	2.59	-40.99
FC(F)(F)C1=CC=NN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698980	1	29	-1.0	-43.57	261.73	2.59	-40.98
CC(C)C1=NC(Cl)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698981	0	35	-1.0	-38.21	304.04	3.59	-34.62
CC(C)C1=NC(Cl)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698981	1	35	-1.0	-38.20	304.12	3.59	-34.61
CSC1=NC(C)=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698982	0	33	-1.0	-44.27	287.01	3.32	-40.95
CSC1=NC(C)=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698982	1	33	-1.0	-44.29	287.08	3.34	-40.95
N#CC1=CN=C2N=C(N3CCC(C4=NN=N[N-]4)C3)SC2=C1	REAL250004698983	0	30	-1.0	-43.85	280.41	3.42	-40.43
N#CC1=CN=C2N=C(N3CCC(C4=N[N-]N=N4)C3)SC2=C1	REAL250004698983	1	30	-1.0	-43.85	280.33	3.42	-40.43
CC(=O)C1=CC=C(Cl)N=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698984	0	32	-1.0	-49.04	286.60	4.27	-44.77
CC(=O)C1=CC=C(Cl)N=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698984	1	32	-1.0	-49.08	286.68	4.29	-44.79
CN(C)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698985	1	34	-1.0	-43.69	279.39	4.62	-39.07
FC(F)C1=NN=C(N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004698986	0	26	-1.0	-40.09	249.21	1.26	-38.83
FC(F)C1=NN=C(N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004698986	1	26	-1.0	-40.06	249.29	1.26	-38.80
CCC(C)C1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698987	0	38	-1.0	-38.36	304.50	3.87	-34.49
CCC(C)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698987	1	38	-1.0	-38.33	304.56	3.89	-34.44
CNC(=O)C1=CC(C)=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698988	0	36	-1.0	-40.17	303.95	1.12	-39.05
CNC(=O)C1=CC(C)=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698988	1	36	-1.0	-40.19	304.01	1.14	-39.05
CC1=NC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C2S1	REAL250004698990	0	31	-1.0	-42.52	274.79	2.29	-40.23
CC1=NC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C2S1	REAL250004698990	1	31	-1.0	-42.51	274.72	2.27	-40.24
CC1=NC2=CC=CN=C2N=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698991	0	34	-1.0	-49.93	285.48	2.65	-47.28
CC1=NC2=CC=CN=C2N=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698991	1	34	-1.0	-49.91	285.40	2.65	-47.26
CSC1=NC(N2CCC(C3=NN=N[N-]3)C2)=C(C#N)S1	REAL250004698992	0	29	-1.0	-42.18	278.50	2.71	-39.47
CSC1=NC(N2CCC(C3=N[N-]N=N3)C2)=C(C#N)S1	REAL250004698992	1	29	-1.0	-42.11	278.43	2.69	-39.42
FC(F)C1=CC=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004698993	0	30	-1.0	-41.49	262.19	3.27	-38.22
FC(F)C1=CC=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004698993	1	30	-1.0	-41.49	262.27	3.28	-38.21
FC1=CC(C(F)F)=CN=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698994	0	30	-1.0	-40.58	264.69	3.21	-37.37
FC1=CC(C(F)F)=CN=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698994	1	30	-1.0	-40.57	264.62	3.21	-37.36
C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(N2CCCC2)=N1	REAL250004698995	1	38	-1.0	-39.11	300.80	3.47	-35.64
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=C([N+](=O)[O-])C=N1	REAL250004698996	0	32	-1.0	-37.03	274.41	3.60	-33.43
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=C([N+](=O)[O-])C=N1	REAL250004698996	1	32	-1.0	-37.03	274.49	3.62	-33.41
CC1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC(CC2CC2)=N1	REAL250004698997	1	39	-1.0	-42.89	318.51	5.03	-37.86
CC1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC(CC2CC2)=N1	REAL250004698997	1	39	-1.0	-42.90	318.59	5.05	-37.85
COCCOC1=CC=NC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004698998	0	37	-1.0	-42.26	310.90	0.97	-41.29
COCCOC1=CC=NC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004698998	1	37	-1.0	-42.20	310.83	0.96	-41.24
O=[N+]([O-])C1=CC=CC(Cl)=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004698999	0	30	-1.0	-42.30	266.20	5.05	-37.25
O=[N+]([O-])C1=CC=CC(Cl)=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004698999	1	30	-1.0	-42.32	266.28	5.06	-37.26
O=[N+]([O-])C1=CC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699000	0	29	-1.0	-51.00	256.67	4.07	-46.93
O=[N+]([O-])C1=CC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699000	1	29	-1.0	-50.98	256.60	4.05	-46.93
C1=CN=C2SC(N3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004699002	0	29	-1.0	-41.59	258.07	1.36	-40.23
C1=CN=C2SC(N3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004699002	1	29	-1.0	-41.62	258.00	1.36	-40.26
CC1=CC=C2N=C(N3CCC(C4=NN=N[N-]4)C3)SC2=N1	REAL250004699003	0	32	-1.0	-41.65	279.69	1.98	-39.67
CC1=CC=C2N=C(N3CCC(C4=N[N-]N=N4)C3)SC2=N1	REAL250004699003	1	32	-1.0	-41.64	279.62	1.97	-39.67
C1=CN2N=CN=C(N3CCC(C4=NN=N[N-]4)C3)C2=C1	REAL250004699004	0	30	-1.0	-39.72	252.75	4.87	-34.85
C1=CN2N=CN=C(N3CCC(C4=N[N-]N=N4)C3)C2=C1	REAL250004699004	1	30	-1.0	-39.66	252.68	4.87	-34.79
C1=NC2=NC(N3CCC(C4=NN=N[N-]4)C3)=NC=C2N1	REAL250004699005	0	29	-1.0	-49.69	248.04	3.20	-46.49
C1=NC2=NC(N3CCC(C4=N[N-]N=N4)C3)=NC=C2N1	REAL250004699005	1	29	-1.0	-49.68	247.96	3.18	-46.50
COC(=O)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004699006	0	32	-1.0	-40.99	278.65	2.33	-38.66
COC(=O)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004699006	1	32	-1.0	-40.96	278.57	2.31	-38.65
CC1=CN=C(C#N)N=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004699007	0	30	-1.0	-42.80	265.17	2.74	-40.06
CC1=CN=C(C#N)N=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004699007	1	30	-1.0	-42.81	265.10	2.73	-40.08
C1=NC2=C(SCCC2)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699008	0	34	-1.0	-42.20	279.11	4.46	-37.74
C1=NC2=C(SCCC2)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699008	1	34	-1.0	-42.25	279.18	4.46	-37.79
FC(F)(F)C1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699009	0	29	-1.0	-36.22	263.40	2.07	-34.15
FC(F)(F)C1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699009	1	29	-1.0	-36.21	263.33	2.05	-34.16
CN1N=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C21	REAL250004699010	0	32	-1.0	-40.53	270.67	2.47	-38.06
CN1N=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C21	REAL250004699010	1	32	-1.0	-40.50	270.60	2.47	-38.03
CC1=CC2=NC=NC(N3CCC(C4=NN=N[N-]4)C3)=C2C=C1	REAL250004699011	0	35	-1.0	-41.45	290.44	5.27	-36.18
CC1=CC2=NC=NC(N3CCC(C4=N[N-]N=N4)C3)=C2C=C1	REAL250004699011	1	35	-1.0	-41.45	290.37	5.25	-36.20
CCC1=CC(C#N)=C(N2CCC(C3=N[N-]N=N3)C2)N=C1C	REAL250004699012	0	37	-1.0	-45.31	298.94	3.47	-41.84
CCC1=CC(C#N)=C(N2CCC(C3=NN=N[N-]3)C2)N=C1C	REAL250004699012	1	37	-1.0	-45.30	299.01	3.48	-41.82
CC(C)C1=CC=C(C#N)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699013	0	37	-1.0	-43.25	303.17	4.59	-38.66
CC(C)C1=CC=C(C#N)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699013	1	37	-1.0	-43.22	303.24	4.61	-38.61
CCC(C)C1=CC=C(C#N)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699014	0	40	-1.0	-43.36	321.40	5.24	-38.12
CCC(C)C1=CC=C(C#N)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699014	1	40	-1.0	-43.37	321.47	5.25	-38.12
CCC1=NC(N2CCC(C3=N[N-]N=N3)C2)=C(C#N)C=C1C	REAL250004699015	0	37	-1.0	-41.98	304.53	4.60	-37.38
CCC1=NC(N2CCC(C3=NN=N[N-]3)C2)=C(C#N)C=C1C	REAL250004699015	1	37	-1.0	-42.00	304.60	4.63	-37.37
N#CC1=CC2=C(COCC2)N=C1N1CCC(C2=N[N-]N=N2)C1	REAL250004699016	0	36	-1.0	-41.54	298.25	2.63	-38.91
N#CC1=CC2=C(COCC2)N=C1N1CCC(C2=NN=N[N-]2)C1	REAL250004699016	1	36	-1.0	-41.55	298.33	2.63	-38.92
CC1=NC(N2CCC(C3=NN=N[N-]3)C2)=C2C=CSC2=N1	REAL250004699017	0	32	-1.0	-37.20	273.81	2.56	-34.64
CC1=NC(N2CCC(C3=N[N-]N=N3)C2)=C2C=CSC2=N1	REAL250004699017	1	32	-1.0	-37.23	273.74	2.55	-34.68
CSC1=NC=CC(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699018	0	30	-1.0	-38.36	265.62	2.23	-36.13
CSC1=NC=CC(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699018	1	30	-1.0	-38.36	265.55	2.20	-36.16
CS(=O)(=O)C1=CC(N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004699019	0	32	-1.0	-43.37	283.42	-1.01	-44.38
CS(=O)(=O)C1=CC(N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004699019	1	32	-1.0	-43.36	283.35	-1.02	-44.38
CC(C)CC1=CC=C(C#N)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699020	0	40	-1.0	-43.79	325.87	5.48	-38.31
CC(C)CC1=CC=C(C#N)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699020	1	40	-1.0	-43.84	325.94	5.49	-38.35
FC(F)(F)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004699021	0	29	-1.0	-39.14	261.64	1.63	-37.51
FC(F)(F)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004699021	1	29	-1.0	-39.12	261.56	1.62	-37.50
C1=NC2=C(CCO2)C(N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699022	0	31	-1.0	-42.48	253.68	0.74	-41.74
C1=NC2=C(CCO2)C(N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699022	1	31	-1.0	-42.46	253.61	0.73	-41.73
FC(F)(F)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004699023	0	29	-1.0	-39.14	261.64	1.63	-37.51
FC(F)(F)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004699023	1	29	-1.0	-39.12	261.56	1.62	-37.50
CN1C=NC2=C(N3CCC(C4=NN=N[N-]4)C3)N=CN=C21	REAL250004699024	0	32	-1.0	-46.65	270.04	4.65	-42.00
CN1C=NC2=C(N3CCC(C4=N[N-]N=N4)C3)N=CN=C21	REAL250004699024	1	32	-1.0	-46.65	269.97	4.65	-42.00
O=C1C=C(N2CCC(C3=NN=N[N-]3)C2)C2=CC=CC=C2O1	REAL250004699025	0	33	-1.0	-41.39	281.31	6.10	-35.29
O=C1C=C(N2CCC(C3=N[N-]N=N3)C2)C2=CC=CC=C2O1	REAL250004699025	1	33	-1.0	-41.37	281.24	6.08	-35.29
CCOC(=O)C1=CN=C(N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004699026	0	35	-1.0	-39.19	300.09	3.91	-35.28
CCOC(=O)C1=CN=C(N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004699026	1	35	-1.0	-39.20	300.01	3.91	-35.29
CC1=CC=CC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699027	0	34	-1.0	-41.14	297.38	2.35	-38.79
CC1=CC=CC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699027	1	34	-1.0	-41.16	297.45	2.37	-38.79
O=S(=O)(C1=CC=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004699028	0	31	-1.0	-45.08	277.78	1.58	-43.50
O=S(=O)(C1=CC=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004699028	1	31	-1.0	-45.07	277.86	1.59	-43.48
O=S(=O)(C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699029	0	31	-1.0	-44.75	275.74	1.65	-43.10
O=S(=O)(C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699029	1	31	-1.0	-44.71	275.81	1.66	-43.05
O=S(=O)(C1=CC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699030	0	28	-1.0	-40.10	268.14	0.68	-39.42
O=S(=O)(C1=CC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699030	1	28	-1.0	-40.10	268.21	0.68	-39.42
CC1=CC=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699031	0	34	-1.0	-44.56	297.15	2.33	-42.23
CC1=CC=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699031	1	34	-1.0	-44.53	297.22	2.34	-42.19
O=S(=O)(C1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699032	0	31	-1.0	-42.65	282.14	1.72	-40.93
O=S(=O)(C1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699032	1	31	-1.0	-42.67	282.22	1.73	-40.94
O=S(=O)(C1=CC=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699033	0	31	-1.0	-39.44	282.61	1.72	-37.72
O=S(=O)(C1=CC=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699033	1	31	-1.0	-39.45	282.69	1.72	-37.73
CC1=NOC(C)=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699034	0	33	-1.0	-41.34	288.80	0.63	-40.71
CC1=NOC(C)=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699034	1	33	-1.0	-41.37	288.87	0.63	-40.74
CC1=NNC(C)=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699035	0	34	-1.0	-43.38	291.36	-0.48	-43.86
CC1=NNC(C)=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699035	1	34	-1.0	-43.41	291.43	-0.48	-43.89
O=S(=O)(CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699036	0	34	-1.0	-48.07	299.40	2.39	-45.68
O=S(=O)(CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699036	1	34	-1.0	-48.10	299.47	2.40	-45.70
CCN(CC)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699037	0	35	-1.0	-39.13	292.58	0.51	-38.62
CCN(CC)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699037	1	35	-1.0	-39.15	292.65	0.52	-38.63
CC1=CC=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004699038	0	31	-1.0	-41.83	290.02	1.46	-40.37
CC1=CC=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004699038	1	31	-1.0	-41.79	290.09	1.46	-40.33
O=S(=O)(CC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699039	0	34	-1.0	-48.07	299.40	2.39	-45.68
O=S(=O)(CC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699039	1	34	-1.0	-48.10	299.47	2.40	-45.70
O=S(=O)(N1CCC(C2=N[N-]N=N2)C1)N1CCOCC1	REAL250004699040	0	34	-1.0	-39.59	285.90	-1.54	-41.13
O=S(=O)(N1CCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004699040	1	34	-1.0	-39.61	285.98	-1.51	-41.12
O=S(=O)(N1CCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699041	0	33	-1.0	-44.25	279.11	0.01	-44.24
O=S(=O)(N1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699041	1	33	-1.0	-44.30	279.18	0.02	-44.28
O=S(=O)(N1CCC(C2=N[N-]N=N2)C1)N1CCCCC1	REAL250004699042	0	36	-1.0	-40.85	295.08	0.86	-39.99
O=S(=O)(N1CCC(C2=NN=N[N-]2)C1)N1CCCCC1	REAL250004699042	1	36	-1.0	-40.88	295.15	0.88	-40.00
CN(CCC#N)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699043	0	33	-1.0	-43.81	295.59	0.30	-43.51
CN(CCC#N)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699043	1	33	-1.0	-43.82	295.67	0.31	-43.51
CCCCN(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699044	0	38	-1.0	-39.59	317.73	1.34	-38.25
CCCCN(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699044	1	38	-1.0	-39.60	317.81	1.35	-38.25
CN1C=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004699045	0	31	-1.0	-42.11	280.59	-0.58	-42.69
CN1C=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004699045	1	31	-1.0	-42.11	280.52	-0.59	-42.70
CC(C)N(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699046	0	35	-1.0	-39.61	290.64	0.31	-39.30
CC(C)N(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699046	1	35	-1.0	-39.60	290.72	0.33	-39.27
O=S(=O)(C1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699047	0	30	-1.0	-42.42	271.03	-0.08	-42.50
O=S(=O)(C1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699047	1	30	-1.0	-42.43	270.95	-0.10	-42.53
CCCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699048	0	33	-1.0	-46.52	282.49	0.92	-45.60
CCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699048	1	33	-1.0	-46.48	282.57	0.94	-45.54
COCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699049	0	31	-1.0	-40.81	273.80	-1.58	-42.39
COCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699049	1	31	-1.0	-40.79	273.88	-1.57	-42.36
O=S(=O)(C1=CN=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699050	0	30	-1.0	-40.02	277.69	-0.07	-40.09
O=S(=O)(C1=CN=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699050	1	30	-1.0	-40.03	277.62	-0.08	-40.11
CN1C=NC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699051	0	31	-1.0	-49.34	280.06	0.81	-48.53
CN1C=NC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699051	1	31	-1.0	-49.33	279.98	0.79	-48.54
CC1=NC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=CN1C	REAL250004699052	0	34	-1.0	-49.94	299.50	0.59	-49.35
CC1=NC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=CN1C	REAL250004699052	1	34	-1.0	-49.98	299.57	0.61	-49.37
CCN1C=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004699053	0	34	-1.0	-42.02	302.13	0.28	-41.74
CCN1C=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004699053	1	34	-1.0	-41.98	302.06	0.26	-41.72
N#CCCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699054	0	31	-1.0	-54.96	281.85	0.66	-54.30
N#CCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699054	1	31	-1.0	-54.96	281.92	0.68	-54.28
O=S(=O)(C1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699055	0	37	-1.0	-42.73	298.18	1.97	-40.76
O=S(=O)(C1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699055	1	37	-1.0	-42.79	298.25	1.97	-40.82
O=S(=O)(CC1CCCCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699056	0	40	-1.0	-46.58	318.37	2.79	-43.79
O=S(=O)(CC1CCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699056	1	40	-1.0	-46.59	318.44	2.81	-43.78
CCOCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699057	0	34	-1.0	-45.37	295.02	-0.60	-45.97
CCOCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699057	1	34	-1.0	-45.43	295.10	-0.59	-46.02
N#CCCCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699058	0	34	-1.0	-52.20	303.35	1.44	-50.76
N#CCCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699058	1	34	-1.0	-52.19	303.42	1.46	-50.73
O=S(=O)(CC1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699059	0	35	-1.0	-43.73	296.18	-0.05	-43.78
O=S(=O)(CC1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699059	1	35	-1.0	-43.72	296.25	-0.05	-43.77
CC(C)CCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699060	0	36	-1.0	-40.00	300.69	1.44	-38.56
CC(C)CCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699060	1	36	-1.0	-39.98	300.77	1.45	-38.53
CC1=NNC=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699061	0	31	-1.0	-43.01	271.31	-1.48	-44.49
CC1=NNC=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699061	1	31	-1.0	-43.04	271.38	-1.48	-44.52
O=S(=O)(CC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699062	0	31	-1.0	-40.84	271.33	0.95	-39.89
O=S(=O)(CC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699062	1	31	-1.0	-40.89	271.40	0.96	-39.93
CCCC(C)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699063	0	39	-1.0	-39.76	317.09	2.29	-37.47
CCCC(C)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699063	1	39	-1.0	-39.75	317.16	2.30	-37.45
CCC(C)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699064	0	36	-1.0	-39.79	295.59	1.54	-38.25
CCC(C)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699064	1	36	-1.0	-39.78	295.66	1.54	-38.24
O=S(=O)(C1CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699065	0	32	-1.0	-42.70	274.08	-1.16	-43.86
O=S(=O)(C1CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699065	1	32	-1.0	-42.76	274.15	-1.15	-43.91
O=S(=O)(C1=CNC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699066	0	28	-1.0	-44.91	257.27	-0.91	-45.82
O=S(=O)(C1=CNC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699066	1	28	-1.0	-44.94	257.34	-0.89	-45.83
COCCN(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699067	0	36	-1.0	-39.24	305.27	-0.98	-40.22
COCCN(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699067	1	36	-1.0	-39.22	305.35	-0.97	-40.19
COCC(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699068	0	34	-1.0	-42.09	288.85	-0.79	-42.88
COCC(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699068	1	34	-1.0	-42.10	288.93	-0.79	-42.89
CC(C)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699069	0	33	-1.0	-39.78	277.36	0.89	-38.89
CC(C)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699069	1	33	-1.0	-39.83	277.43	0.90	-38.93
O=S(=O)(CC1CCOC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699070	0	35	-1.0	-40.48	292.40	-0.41	-40.89
O=S(=O)(CC1CCOC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699070	1	35	-1.0	-40.45	292.47	-0.41	-40.86
CC1=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004699071	0	31	-1.0	-41.88	281.47	1.35	-40.53
CC1=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004699071	1	31	-1.0	-41.86	281.54	1.35	-40.51
CN(C1CC1)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699072	0	33	-1.0	-39.59	281.49	0.30	-39.29
CN(C1CC1)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699072	1	33	-1.0	-39.56	281.57	0.30	-39.26
CN(CC1CC1)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699073	0	36	-1.0	-43.97	306.15	1.32	-42.65
CN(CC1CC1)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699073	1	36	-1.0	-44.01	306.23	1.33	-42.68
O=S(=O)(CC1=NOC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699074	0	30	-1.0	-50.03	274.41	-0.33	-50.36
O=S(=O)(CC1=NOC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699074	1	30	-1.0	-50.06	274.48	-0.32	-50.38
CC(C)(C)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699075	0	36	-1.0	-46.10	290.89	1.58	-44.52
CC(C)(C)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699075	1	36	-1.0	-46.08	290.97	1.59	-44.49
O=S(=O)(N1CCC(C2=N[N-]N=N2)C1)N1CC2CCC1C2	REAL250004699076	0	37	-1.0	-40.55	303.24	1.24	-39.31
O=S(=O)(N1CCC(C2=NN=N[N-]2)C1)N1CC2CCC1C2	REAL250004699076	1	37	-1.0	-40.52	303.32	1.25	-39.27
CC(C)OCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699077	0	37	-1.0	-40.76	315.93	0.14	-40.62
CC(C)OCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699077	1	37	-1.0	-40.75	316.00	0.14	-40.61
CC1=NOC(CS(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699078	0	33	-1.0	-46.50	297.19	0.56	-45.94
CC1=NOC(CS(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699078	1	33	-1.0	-46.52	297.26	0.57	-45.95
CCCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699079	0	33	-1.0	-46.52	282.49	0.92	-45.60
CCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699079	1	33	-1.0	-46.48	282.57	0.94	-45.54
COCCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699080	0	34	-1.0	-48.32	294.67	-0.79	-49.11
COCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699080	1	34	-1.0	-48.38	294.74	-0.77	-49.15
CC1=CC=CC=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699081	0	34	-1.0	-40.11	283.50	2.13	-37.98
CC1=CC=CC=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699081	1	34	-1.0	-40.12	283.57	2.14	-37.98
CC(C)(C)CCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699082	0	39	-1.0	-39.87	316.86	1.84	-38.03
CC(C)(C)CCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699082	1	39	-1.0	-39.88	316.93	1.85	-38.03
O=S(=O)(CCCF)N1CCC(C2=N[N-]N=N2)C1	REAL250004699083	0	30	-1.0	-48.61	267.59	0.28	-48.33
O=S(=O)(CCCF)N1CCC(C2=NN=N[N-]2)C1	REAL250004699083	1	30	-1.0	-48.59	267.66	0.30	-48.29
CCN(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699084	0	32	-1.0	-39.55	274.74	-0.20	-39.75
CCN(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699084	1	32	-1.0	-39.58	274.81	-0.18	-39.76
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CCC(C)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699090	0	36	-1.0	-39.79	295.59	1.54	-38.25
CCC(C)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699090	1	36	-1.0	-39.78	295.66	1.54	-38.24
CCCN(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699091	0	35	-1.0	-39.52	296.24	0.56	-38.96
CCCN(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699091	1	35	-1.0	-39.54	296.31	0.57	-38.97
COCCC(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699092	0	37	-1.0	-43.58	306.57	-0.01	-43.59
COCCC(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699092	1	37	-1.0	-43.55	306.64	0.00	-43.55
N#CC1(CS(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699093	0	32	-1.0	-45.24	288.66	1.05	-44.19
N#CC1(CS(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699093	1	32	-1.0	-45.28	288.73	1.06	-44.22
CC(C)(C#N)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699094	0	34	-1.0	-40.69	290.81	1.17	-39.52
CC(C)(C#N)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699094	1	34	-1.0	-40.68	290.88	1.18	-39.50
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CCN(C(=O)N1CCC(C2=N[N-]N=N2)C1)C(C)C	REAL250004699096	0	37	-1.0	-43.96	278.56	3.47	-40.49
CCN(C(=O)N1CCC(C2=NN=N[N-]2)C1)C(C)C	REAL250004699096	1	37	-1.0	-43.93	278.64	3.48	-40.45
CC(C)CN(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699097	0	38	-1.0	-39.59	310.36	1.03	-38.56
CC(C)CN(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699097	1	38	-1.0	-39.56	310.43	1.04	-38.52
CC1CCN(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004699098	0	36	-1.0	-41.24	300.55	0.63	-40.61
CC1CCN(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004699098	1	36	-1.0	-41.29	300.62	0.65	-40.64
CC1=CC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)O1	REAL250004699099	0	34	-1.0	-42.46	293.64	1.10	-41.36
CC1=CC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)O1	REAL250004699099	1	34	-1.0	-42.47	293.71	1.12	-41.35
CC(C)NS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699100	0	32	-1.0	-39.13	274.19	-1.44	-40.57
CC(C)NS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699100	1	32	-1.0	-39.14	274.26	-1.43	-40.57
CCCCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699101	0	36	-1.0	-46.46	303.99	1.71	-44.75
CCCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699101	1	36	-1.0	-46.48	304.06	1.72	-44.76
CC1=CC=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004699102	0	31	-1.0	-41.12	280.57	0.51	-40.61
CC1=CC=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004699102	1	31	-1.0	-41.13	280.64	0.53	-40.60
NC1=CC=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699103	0	33	-1.0	-43.50	291.59	-0.46	-43.96
NC1=CC=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699103	1	33	-1.0	-43.53	291.66	-0.44	-43.97
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CN1N=CC=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699105	0	31	-1.0	-41.52	277.90	-0.76	-42.28
CN1N=CC=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699105	1	31	-1.0	-41.52	277.83	-0.77	-42.29
O=S(=O)(C1COC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699106	0	29	-1.0	-46.03	256.09	-2.01	-48.04
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CN(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=C(F)C=C1	REAL250004699107	0	35	-1.0	-44.54	281.18	4.50	-40.04
CN(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=C(F)C=C1	REAL250004699107	1	35	-1.0	-44.53	281.25	4.51	-40.02
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O=S(=O)(C1=CC=CO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699108	1	28	-1.0	-41.13	258.72	-0.30	-41.43
CN1N=NC=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699109	0	30	-1.0	-42.96	270.69	-1.89	-44.85
CN1N=NC=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699109	1	30	-1.0	-42.94	270.61	-1.89	-44.83
NC1=CC=CC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699110	0	33	-1.0	-42.14	291.30	-0.47	-42.61
NC1=CC=CC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699110	1	33	-1.0	-42.16	291.37	-0.47	-42.63
COCC(C)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699111	0	37	-1.0	-40.63	310.30	-0.02	-40.65
COCC(C)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699111	1	37	-1.0	-40.60	310.37	-0.01	-40.61
O=S(=O)(C1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699112	0	30	-1.0	-42.42	271.03	-0.08	-42.50
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CN(CC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699113	0	38	-1.0	-46.14	305.85	5.28	-40.86
CN(CC1=CC=CC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699113	1	38	-1.0	-46.17	305.93	5.29	-40.88
O=S(=O)(CCCCCl)N1CCC(C2=N[N-]N=N2)C1	REAL250004699114	0	33	-1.0	-47.32	299.64	1.55	-45.77
O=S(=O)(CCCCCl)N1CCC(C2=NN=N[N-]2)C1	REAL250004699114	1	33	-1.0	-47.40	299.72	1.56	-45.84
C=C(C)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699115	0	31	-1.0	-40.21	274.35	0.59	-39.62
C=C(C)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699115	1	31	-1.0	-40.26	274.43	0.60	-39.66
N#CC1(CS(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004699116	0	35	-1.0	-48.82	304.53	1.57	-47.25
N#CC1(CS(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004699116	1	35	-1.0	-48.81	304.60	1.59	-47.22
CC(C)CN(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699117	0	37	-1.0	-44.26	282.24	3.37	-40.89
CC(C)CN(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699117	1	37	-1.0	-44.27	282.31	3.39	-40.88
CC(C#N)CN(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699118	0	36	-1.0	-42.35	307.55	1.13	-41.22
CC(C#N)CN(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699118	1	36	-1.0	-42.36	307.63	1.15	-41.21
CCN(CCC#N)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699119	0	36	-1.0	-43.58	312.33	1.04	-42.54
CCN(CCC#N)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699119	1	36	-1.0	-43.60	312.40	1.05	-42.55
CC(CC#N)N(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699120	0	36	-1.0	-48.08	310.93	0.88	-47.20
CC(CC#N)N(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699120	1	36	-1.0	-48.06	311.01	0.89	-47.17
CC1=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C(N)=NO1	REAL250004699121	0	32	-1.0	-41.39	283.51	-0.93	-42.32
CC1=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C(N)=NO1	REAL250004699121	1	32	-1.0	-41.39	283.58	-0.91	-42.30
CCC(C)(C)N(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699122	0	40	-1.0	-43.75	290.18	3.57	-40.18
CCC(C)(C)N(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699122	1	40	-1.0	-43.76	290.25	3.57	-40.19
CC1(CS(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004699123	0	37	-1.0	-40.44	301.39	2.05	-38.39
CC1(CS(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004699123	1	37	-1.0	-40.42	301.46	2.06	-38.36
C#CCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699124	0	29	-1.0	-41.03	267.41	0.66	-40.37
C#CCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699124	1	29	-1.0	-41.04	267.48	0.67	-40.37
CC(C)CCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699125	0	39	-1.0	-46.49	321.56	2.21	-44.28
CC(C)CCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699125	1	39	-1.0	-46.52	321.63	2.23	-44.29
O=S(=O)(CCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004699126	0	30	-1.0	-40.81	279.41	0.59	-40.22
O=S(=O)(CCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004699126	1	30	-1.0	-40.80	279.48	0.60	-40.20
O=C(OCC(F)(F)F)N1CCC(C2=N[N-]N=N2)C1	REAL250004699127	0	27	-1.0	-38.82	252.96	2.10	-36.72
O=C(OCC(F)(F)F)N1CCC(C2=NN=N[N-]2)C1	REAL250004699127	1	27	-1.0	-38.86	253.03	2.12	-36.74
CC1=CC=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004699128	0	33	-1.0	-40.69	292.56	0.52	-40.17
CC1=CC=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004699128	1	33	-1.0	-40.70	292.64	0.54	-40.16
C#CCCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699129	0	32	-1.0	-48.98	288.28	1.44	-47.54
C#CCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699129	1	32	-1.0	-48.98	288.35	1.46	-47.52
COC(C)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699130	0	34	-1.0	-40.64	292.91	-0.61	-41.25
COC(C)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699130	1	34	-1.0	-40.63	292.99	-0.61	-41.24
CCCC(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699131	0	36	-1.0	-43.08	294.40	1.69	-41.39
CCCC(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699131	1	36	-1.0	-43.10	294.47	1.70	-41.40
COC1CN(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004699132	0	34	-1.0	-41.31	297.07	-1.89	-43.20
COC1CN(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004699132	1	34	-1.0	-41.34	297.14	-1.88	-43.22
CC1=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)N=C1	REAL250004699133	0	34	-1.0	-40.86	290.91	0.04	-40.82
CC1=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)N=C1	REAL250004699133	1	34	-1.0	-40.87	290.84	0.03	-40.84
O=C(N1CCC(C2=N[N-]N=N2)C1)N1CCSCC1	REAL250004699134	0	33	-1.0	-42.32	266.13	2.78	-39.54
O=C(N1CCC(C2=NN=N[N-]2)C1)N1CCSCC1	REAL250004699134	1	33	-1.0	-42.34	266.21	2.79	-39.55
N#CC1=CC=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004699135	0	29	-1.0	-44.32	280.13	0.19	-44.13
N#CC1=CC=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004699135	1	29	-1.0	-44.33	280.20	0.20	-44.13
N#CCC1(CS(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699136	0	35	-1.0	-45.46	308.04	1.97	-43.49
N#CCC1(CS(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699136	1	35	-1.0	-45.45	308.11	1.98	-43.47
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O=S(=O)(CCCCF)N1CCC(C2=N[N-]N=N2)C1	REAL250004699138	0	33	-1.0	-47.50	289.08	1.06	-46.44
O=S(=O)(CCCCF)N1CCC(C2=NN=N[N-]2)C1	REAL250004699138	1	33	-1.0	-47.51	289.16	1.08	-46.43
O=S(=O)(C1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699139	0	28	-1.0	-40.01	267.08	0.60	-39.41
O=S(=O)(C1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699139	1	28	-1.0	-40.03	267.15	0.62	-39.41
O=S(=O)(C1=COC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699140	0	28	-1.0	-42.44	258.74	-0.46	-42.90
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CC1CCN(C(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699142	1	38	-1.0	-43.33	288.59	3.56	-39.77
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CN(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004699146	0	38	-1.0	-44.21	286.77	4.08	-40.13
CN(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004699146	1	38	-1.0	-44.22	286.85	4.09	-40.13
CN(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCOCC1	REAL250004699147	0	39	-1.0	-43.72	295.07	2.24	-41.48
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CC(F)(F)CCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699158	0	33	-1.0	-42.39	294.24	1.06	-41.33
CC(F)(F)CCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699158	1	33	-1.0	-42.39	294.32	1.07	-41.32
CC(C)C1(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699159	0	37	-1.0	-38.95	296.33	2.44	-36.51
CC(C)C1(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699159	1	37	-1.0	-38.96	296.40	2.45	-36.51
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O=S(=O)(C1CC2CCC1O2)N1CCC(C2=NN=N[N-]2)C1	REAL250004699160	1	36	-1.0	-50.42	293.52	-0.17	-50.59
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CCCNS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699162	1	32	-1.0	-39.13	276.75	-1.31	-40.44
CC1=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C=NN1C	REAL250004699163	0	34	-1.0	-45.55	291.05	-0.27	-45.82
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C=CCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699165	1	34	-1.0	-46.94	295.38	1.50	-45.44
COCC1(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699166	0	35	-1.0	-43.98	300.96	0.80	-43.18
COCC1(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699166	1	35	-1.0	-43.95	301.04	0.80	-43.15
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CC1(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699168	0	31	-1.0	-42.95	266.23	1.04	-41.91
CC1(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699168	1	31	-1.0	-42.93	266.31	1.06	-41.87
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CC(C)CC(C)OC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699170	1	39	-1.0	-41.83	313.15	4.43	-37.40
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CC1=CC=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699171	1	34	-1.0	-44.53	297.22	2.34	-42.19
CN1C=NN=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699172	0	30	-1.0	-43.25	270.77	0.82	-42.43
CN1C=NN=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699172	1	30	-1.0	-43.24	270.70	0.80	-42.44
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NC1=NC=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004699174	1	31	-1.0	-44.03	280.93	-0.98	-45.01
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CCC(CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1)OC	REAL250004699176	0	37	-1.0	-40.24	310.68	-0.07	-40.31
CCC(CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1)OC	REAL250004699176	1	37	-1.0	-40.27	310.75	-0.06	-40.33
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CN1C=CC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699178	0	31	-1.0	-44.36	280.89	-0.75	-45.11
CN1C=CC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699178	1	31	-1.0	-44.41	280.82	-0.76	-45.17
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CC1=NOC=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699179	1	30	-1.0	-41.41	270.11	-0.46	-41.87
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CC1CCCCN1C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699181	0	38	-1.0	-42.73	282.42	3.51	-39.22
CC1CCCCN1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699181	1	38	-1.0	-42.74	282.49	3.51	-39.23
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CCC1(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699187	0	34	-1.0	-42.69	281.72	1.92	-40.77
CCC1(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699187	1	34	-1.0	-42.70	281.80	1.92	-40.78
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CC1=CC=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004699192	0	32	-1.0	-43.09	288.50	-0.67	-43.76
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CC1=CC=CC=C1COC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699199	1	37	-1.0	-39.65	309.74	5.33	-34.32
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COCC(C)OC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699204	0	34	-1.0	-41.55	285.92	1.62	-39.93
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CC1=CON=C1CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699205	0	33	-1.0	-48.82	296.83	0.37	-48.45
CC1=CON=C1CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699205	1	33	-1.0	-48.81	296.90	0.38	-48.43
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O=S(=O)(CCN1C=NN=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699210	1	32	-1.0	-51.33	291.28	-0.44	-51.77
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CC1=NC(CS(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004699212	0	32	-1.0	-48.62	291.87	-2.17	-50.79
CC1=NC(CS(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004699212	1	32	-1.0	-48.65	291.94	-2.16	-50.81
CC1=CN=CC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699213	0	33	-1.0	-40.72	292.73	0.50	-40.22
CC1=CN=CC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699213	1	33	-1.0	-40.69	292.66	0.50	-40.19
CN1C=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004699214	0	30	-1.0	-44.12	274.84	-1.96	-46.08
CN1C=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004699214	1	30	-1.0	-44.06	274.77	-1.97	-46.03
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O=C(N1CCC(C2=NN=N[N-]2)C1)N1CCC(F)(F)CC1	REAL250004699215	1	35	-1.0	-42.40	279.14	3.09	-39.31
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O=C(OCC1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699216	1	34	-1.0	-38.98	300.01	4.80	-34.18
CC1(CS(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699217	0	34	-1.0	-40.76	285.86	1.51	-39.25
CC1(CS(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699217	1	34	-1.0	-40.75	285.93	1.53	-39.22
CC(CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004699218	0	37	-1.0	-45.69	306.43	2.36	-43.33
CC(CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004699218	1	37	-1.0	-45.67	306.50	2.37	-43.30
CC1CC(CS(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004699219	0	37	-1.0	-43.70	308.32	2.06	-41.64
CC1CC(CS(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004699219	1	37	-1.0	-43.70	308.39	2.07	-41.63
CC(C)(CF)CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699220	0	36	-1.0	-40.89	296.18	1.71	-39.18
CC(C)(CF)CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699220	1	36	-1.0	-40.93	296.25	1.72	-39.21
O=S(=O)(CC1CC12CC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004699221	0	35	-1.0	-46.65	303.57	2.41	-44.24
O=S(=O)(CC1CC12CC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004699221	1	35	-1.0	-46.70	303.64	2.42	-44.28
CCOCCCS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699222	0	37	-1.0	-48.28	316.52	0.18	-48.10
CCOCCCS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699222	1	37	-1.0	-48.35	316.60	0.20	-48.15
O=S(=O)(C1=CN=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699223	0	29	-1.0	-44.76	266.90	-2.09	-46.85
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CN1N=NC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699225	0	29	-1.0	-42.93	269.84	-2.73	-45.66
CN1N=NC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699225	1	29	-1.0	-42.89	269.77	-2.74	-45.63
CCN1N=NC=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699226	0	33	-1.0	-39.45	289.96	-0.94	-40.39
CCN1N=NC=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699226	1	33	-1.0	-39.46	289.89	-0.96	-40.42
CN1N=NN=C1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699227	0	29	-1.0	-45.43	264.37	-2.19	-47.62
CN1N=NN=C1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699227	1	29	-1.0	-45.46	264.30	-2.20	-47.66
C=CCC1(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699228	0	35	-1.0	-44.36	292.15	2.13	-42.23
C=CCC1(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699228	1	35	-1.0	-44.34	292.22	2.13	-42.21
O=S(=O)(N1CCC(C2=N[N-]N=N2)C1)C1(Cl)CC1	REAL250004699229	0	28	-1.0	-41.44	263.79	0.84	-40.60
O=S(=O)(N1CCC(C2=NN=N[N-]2)C1)C1(Cl)CC1	REAL250004699229	1	28	-1.0	-41.47	263.86	0.84	-40.63
CCCCN(C)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699230	0	37	-1.0	-44.71	289.39	3.80	-40.91
CCCCN(C)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699230	1	37	-1.0	-44.73	289.47	3.82	-40.91
CN(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCC1	REAL250004699231	0	35	-1.0	-44.55	268.03	3.26	-41.29
CN(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCC1	REAL250004699231	1	35	-1.0	-44.55	268.11	3.27	-41.28
O=C(N1CCC(C2=N[N-]N=N2)C1)N1C[C@@H]2CCC[C@@H]2C1	REAL250004699232	0	39	-1.0	-43.59	294.30	4.24	-39.35
O=C(N1CCC(C2=NN=N[N-]2)C1)N1C[C@@H]2CCC[C@@H]2C1	REAL250004699232	1	39	-1.0	-43.58	294.38	4.24	-39.34
C[C@@H]1C[C@@]1(C)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699233	0	34	-1.0	-40.17	284.35	1.73	-38.44
C[C@@H]1C[C@@]1(C)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699233	1	34	-1.0	-40.16	284.42	1.73	-38.43
O=S(=O)(CC1CC2(CC2)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699234	0	38	-1.0	-47.01	320.06	2.85	-44.16
O=S(=O)(CC1CC2(CC2)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699234	1	38	-1.0	-47.01	320.13	2.86	-44.15
O=S(=O)(C1C2CCCCC21)N1CCC(C2=N[N-]N=N2)C1	REAL250004699235	0	38	-1.0	-42.84	292.41	2.74	-40.10
O=S(=O)(C1C2CCCCC21)N1CCC(C2=NN=N[N-]2)C1	REAL250004699235	1	38	-1.0	-42.84	292.48	2.75	-40.09
CC1CCC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004699236	0	37	-1.0	-46.06	303.68	2.01	-44.05
CC1CCC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004699236	1	37	-1.0	-46.08	303.75	2.01	-44.07
O=S(=O)(C1=NC=CN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699237	1	28	-1.0	-46.47	257.59	-1.73	-48.20
O=S(=O)(C1=NC=CN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699237	1	28	-1.0	-46.45	257.67	-1.71	-48.16
CCN1N=CC(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699238	0	33	-1.0	-43.62	296.75	-1.43	-45.05
CCN1N=CC(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699238	1	33	-1.0	-43.61	296.68	-1.45	-45.06
O=S(=O)(CC1CC(F)C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699239	0	34	-1.0	-45.70	295.18	1.56	-44.14
O=S(=O)(CC1CC(F)C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699239	1	34	-1.0	-45.68	295.25	1.56	-44.12
CC(OC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004699240	0	30	-1.0	-36.91	271.84	2.76	-34.15
CC(OC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004699240	1	30	-1.0	-36.90	271.91	2.77	-34.13
O=C(N1CC2=CC=CC=C2C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699241	0	36	-1.0	-43.72	290.69	4.68	-39.04
O=C(N1CC2=CC=CC=C2C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699241	1	36	-1.0	-43.71	290.76	4.69	-39.02
O=C(N1CCC(C2=N[N-]N=N2)C1)N1C[C@@H]2CC[C@@H]2C1	REAL250004699242	0	36	-1.0	-38.33	276.84	3.75	-34.58
O=C(N1CCC(C2=NN=N[N-]2)C1)N1C[C@@H]2CC[C@@H]2C1	REAL250004699242	1	36	-1.0	-38.32	276.92	3.77	-34.55
CC1(C)CCCN(C(=O)N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004699243	0	41	-1.0	-42.82	299.96	4.14	-38.68
CC1(C)CCCN(C(=O)N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004699243	1	41	-1.0	-42.82	300.04	4.15	-38.67
O=S(=O)(N1CCC(C2=N[N-]N=N2)C1)N1C[C@@H]2CC[C@@H]2C1	REAL250004699244	0	37	-1.0	-41.15	304.77	1.08	-40.07
O=S(=O)(N1CCC(C2=NN=N[N-]2)C1)N1C[C@@H]2CC[C@@H]2C1	REAL250004699244	1	37	-1.0	-41.11	304.84	1.09	-40.02
O=S(=O)(CCCCC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699245	0	40	-1.0	-43.58	336.52	3.27	-40.31
O=S(=O)(CCCCC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699245	1	40	-1.0	-43.57	336.59	3.28	-40.29
CC1=C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)N=CN1	REAL250004699246	0	31	-1.0	-48.86	274.02	-0.18	-49.04
CC1=C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)N=CN1	REAL250004699246	1	31	-1.0	-48.84	274.09	-0.17	-49.01
CC1=NN(C)C(S(=O)(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004699247	0	34	-1.0	-40.88	297.12	-0.05	-40.93
CC1=NN(C)C(S(=O)(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004699247	1	34	-1.0	-40.85	297.19	-0.03	-40.88
CN(C1CCC1)S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699248	0	36	-1.0	-39.23	296.69	0.82	-38.41
CN(C1CCC1)S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699248	1	36	-1.0	-39.21	296.76	0.84	-38.37
O=S(=O)(CCl)N1CCC(C2=N[N-]N=N2)C1	REAL250004699249	0	24	-1.0	-38.91	235.80	-0.84	-39.75
O=S(=O)(CCl)N1CCC(C2=NN=N[N-]2)C1	REAL250004699249	1	24	-1.0	-38.93	235.87	-0.84	-39.77
CC1CCCC1S(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699250	0	37	-1.0	-43.08	292.17	2.10	-40.98
CC1CCCC1S(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699250	1	37	-1.0	-43.06	292.25	2.11	-40.95
O=S(=O)(N1CCC(C2=N[N-]N=N2)C1)C1(C(F)F)CC1	REAL250004699251	0	31	-1.0	-40.59	276.21	1.27	-39.32
O=S(=O)(N1CCC(C2=NN=N[N-]2)C1)C1(C(F)F)CC1	REAL250004699251	1	31	-1.0	-40.60	276.28	1.29	-39.31
O=S(=O)(C1=CC=C(F)N=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699252	0	29	-1.0	-46.49	273.34	-1.31	-47.80
O=S(=O)(C1=CC=C(F)N=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699252	1	29	-1.0	-46.48	273.27	-1.33	-47.81
C[C@@H]1CCC[C@H]1CS(=O)(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699253	0	40	-1.0	-43.23	323.69	2.74	-40.49
C[C@@H]1CCC[C@H]1CS(=O)(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699253	1	40	-1.0	-43.22	323.77	2.76	-40.46
C#CCOCCOC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699254	0	33	-1.0	-45.30	294.64	2.35	-42.95
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O=C(C1=C2N=CNC2=NC=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004699367	1	34	-1.0	-50.54	287.02	3.91	-46.63
CCC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004699368	0	34	-1.0	-40.84	284.01	0.58	-40.26
CCC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004699368	1	34	-1.0	-40.85	284.07	0.59	-40.26
COC1=NC=CC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004699369	0	35	-1.0	-43.08	291.99	0.42	-42.66
COC1=NC=CC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004699369	1	35	-1.0	-43.07	291.93	0.40	-42.67
O=C(OC1COC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004699370	0	32	-1.0	-40.21	265.42	1.04	-39.17
O=C(OC1COC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004699370	1	32	-1.0	-40.21	265.48	1.05	-39.16
CNC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004699371	0	36	-1.0	-47.41	297.21	2.00	-45.41
CNC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004699371	1	36	-1.0	-47.37	297.16	1.99	-45.38
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=CC=N1	REAL250004699372	0	37	-1.0	-43.81	300.57	3.14	-40.67
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=CC=N1	REAL250004699372	1	37	-1.0	-43.84	300.62	3.15	-40.69
CCNC1=NN=C(C(=O)N2CCC(C3=NN=N[N-]3)CC2)O1	REAL250004699373	0	36	-1.0	-43.41	299.95	-1.88	-45.29
CCNC1=NN=C(C(=O)N2CCC(C3=N[N-]N=N3)CC2)O1	REAL250004699373	1	36	-1.0	-43.39	299.89	-1.89	-45.28
O=C(NC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004699374	0	34	-1.0	-43.11	278.75	2.56	-40.55
O=C(NC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004699374	1	34	-1.0	-43.16	278.81	2.58	-40.58
O=C(C1=NC2=CC=CC=C2O1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004699375	0	35	-1.0	-45.23	293.06	3.02	-42.21
O=C(C1=NC2=CC=CC=C2O1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004699375	1	35	-1.0	-45.26	293.00	3.01	-42.25
O=C(C1=CN=C2NC=CC=C12)N1CCC(C2=N[N-]N=N2)CC1	REAL250004699376	0	36	-1.0	-57.30	300.81	3.95	-53.35
O=C(C1=CN=C2NC=CC=C12)N1CCC(C2=NN=N[N-]2)CC1	REAL250004699376	1	36	-1.0	-57.29	300.87	3.96	-53.33
O=C(NC1COC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004699377	0	33	-1.0	-42.70	267.55	-0.07	-42.77
O=C(NC1COC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004699377	1	33	-1.0	-42.73	267.61	-0.06	-42.79
CN(C)C(=O)C(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004699378	0	33	-1.0	-46.33	272.73	1.01	-45.32
CN(C)C(=O)C(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004699378	1	33	-1.0	-46.34	272.79	1.02	-45.32
COC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004699379	0	36	-1.0	-61.19	297.99	2.69	-58.50
COC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004699379	1	36	-1.0	-61.24	298.05	2.71	-58.53
N#CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004699380	0	33	-1.0	-54.16	289.26	3.79	-50.37
N#CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004699380	1	33	-1.0	-54.15	289.32	3.81	-50.34
O=C(NC1=CC=C(Cl)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699381	0	32	-1.0	-53.20	285.20	3.91	-49.29
O=C(NC1=CC=C(Cl)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699381	1	32	-1.0	-53.18	285.26	3.93	-49.25
O=C(NC1=CC=CC(Cl)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699382	0	32	-1.0	-57.21	285.23	3.91	-53.30
O=C(NC1=CC=CC(Cl)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699382	1	32	-1.0	-57.25	285.29	3.93	-53.32
O=C(NC1=CC=C(F)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699383	0	32	-1.0	-53.59	274.89	3.46	-50.13
O=C(NC1=CC=C(F)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699383	1	32	-1.0	-53.58	274.95	3.47	-50.11
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004699384	0	35	-1.0	-53.50	290.16	4.04	-49.46
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004699384	1	35	-1.0	-53.50	290.22	4.04	-49.46
O=C(NC1=CC=C(F)C=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004699385	0	32	-1.0	-47.86	280.02	3.56	-44.30
O=C(NC1=CC=C(F)C=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004699385	1	32	-1.0	-47.86	280.08	3.58	-44.28
O=C(NC1=CC=CC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699386	0	32	-1.0	-55.66	268.50	3.38	-52.28
O=C(NC1=CC=CC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699386	1	32	-1.0	-55.62	268.56	3.41	-52.21
O=C(NC1=CC=CN=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699387	0	31	-1.0	-52.58	263.48	1.66	-50.92
O=C(NC1=CC=CN=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699387	1	31	-1.0	-52.62	263.42	1.65	-50.97
CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004699388	0	35	-1.0	-53.28	290.21	4.04	-49.24
CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004699388	1	35	-1.0	-53.29	290.27	4.06	-49.23
O=C(NC1=CC=CC=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004699389	0	32	-1.0	-52.05	274.39	3.48	-48.57
O=C(NC1=CC=CC=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004699389	1	32	-1.0	-52.08	274.45	3.51	-48.57
COC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004699390	0	36	-1.0	-56.92	298.06	2.68	-54.24
COC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004699390	1	36	-1.0	-56.89	298.12	2.70	-54.19
N#CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004699391	0	33	-1.0	-61.18	289.37	3.79	-57.39
N#CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004699391	1	33	-1.0	-61.16	289.42	3.80	-57.36
COC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004699392	0	35	-1.0	-51.73	295.91	0.10	-51.63
COC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004699392	1	35	-1.0	-51.78	295.85	0.08	-51.70
COC1=NC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004699393	0	35	-1.0	-51.93	294.05	0.25	-51.68
COC1=NC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004699393	1	35	-1.0	-51.90	293.99	0.24	-51.66
O=C(NCC(F)(F)F)N1CCCC1C1=N[N-]N=N1	REAL250004699394	0	28	-1.0	-48.07	253.91	0.97	-47.10
O=C(NCC(F)(F)F)N1CCCC1C1=NN=N[N-]1	REAL250004699394	1	28	-1.0	-48.09	253.97	1.00	-47.09
O=C(NC1=CC=CC=C1Cl)N1CCCC1C1=N[N-]N=N1	REAL250004699395	0	32	-1.0	-51.70	283.45	4.01	-47.69
O=C(NC1=CC=CC=C1Cl)N1CCCC1C1=NN=N[N-]1	REAL250004699395	1	32	-1.0	-51.69	283.50	4.04	-47.65
CC1=CSC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004699396	0	31	-1.0	-48.99	274.67	2.14	-46.85
CC1=CSC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004699396	1	31	-1.0	-49.01	274.72	2.16	-46.85
CC1=C(C)OC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004699397	0	34	-1.0	-55.92	288.30	1.15	-54.77
CC1=C(C)OC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004699397	1	34	-1.0	-55.92	288.36	1.16	-54.76
O=C(NC1=CC=CC=N1)N1CCCC1C1=NN=N[N-]1	REAL250004699398	0	31	-1.0	-60.36	264.80	3.11	-57.25
O=C(NC1=CC=CC=N1)N1CCCC1C1=N[N-]N=N1	REAL250004699398	1	31	-1.0	-60.33	264.74	3.10	-57.23
O=C(NC1=CC=CC(F)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699399	0	32	-1.0	-59.19	274.91	3.46	-55.73
O=C(NC1=CC=CC(F)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699399	1	32	-1.0	-59.23	274.97	3.48	-55.75
CC(C)(C)C1=CN=C(C(=O)N2CCCC2C2=NN=N[N-]2)O1	REAL250004699400	0	38	-1.0	-53.90	313.80	2.54	-51.36
CC(C)(C)C1=CN=C(C(=O)N2CCCC2C2=N[N-]N=N2)O1	REAL250004699400	1	38	-1.0	-53.88	313.75	2.51	-51.37
CC1=CSC(C(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004699401	0	29	-1.0	-57.64	258.51	1.13	-56.51
CC1=CSC(C(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004699401	1	29	-1.0	-57.61	258.57	1.16	-56.45
O=C(NC1=CC(F)=CC(F)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699402	0	32	-1.0	-52.65	281.31	3.53	-49.12
O=C(NC1=CC(F)=CC(F)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699402	1	32	-1.0	-52.66	281.37	3.55	-49.11
CC(C)(C)OC(=O)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004699403	0	35	-1.0	-47.75	285.25	3.37	-44.38
CC(C)(C)OC(=O)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004699403	1	35	-1.0	-47.72	285.31	3.39	-44.33
COCC1=NC(C(=O)N2CCCC2C2=N[N-]N=N2)=NO1	REAL250004699404	0	32	-1.0	-55.51	280.76	-1.26	-56.77
COCC1=NC(C(=O)N2CCCC2C2=NN=N[N-]2)=NO1	REAL250004699404	1	32	-1.0	-55.52	280.82	-1.24	-56.76
CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1C	REAL250004699405	0	38	-1.0	-56.42	303.82	4.81	-51.61
CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1C	REAL250004699405	1	38	-1.0	-56.44	303.88	4.83	-51.61
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1C	REAL250004699406	0	38	-1.0	-57.24	307.00	4.59	-52.65
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1C	REAL250004699406	1	38	-1.0	-57.23	307.06	4.60	-52.63
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC(C)=C1	REAL250004699407	0	38	-1.0	-56.72	311.42	4.72	-52.00
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC(C)=C1	REAL250004699407	1	38	-1.0	-56.73	311.48	4.73	-52.00
O=C(NC1=CC=C(F)C(F)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699408	0	32	-1.0	-57.88	281.22	3.51	-54.37
O=C(NC1=CC=C(F)C(F)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699408	1	32	-1.0	-57.88	281.28	3.53	-54.35
CCC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004699409	0	38	-1.0	-55.78	311.36	4.83	-50.95
CCC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004699409	1	38	-1.0	-55.77	311.42	4.85	-50.92
CC1=CC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004699410	0	35	-1.0	-56.15	286.14	4.26	-51.89
CC1=CC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004699410	1	35	-1.0	-56.09	286.20	4.28	-51.81
CC1=C(C(=O)N2CCCC2C2=N[N-]N=N2)CCN1C(C)C	REAL250004699411	0	42	-1.0	-54.33	320.66	4.61	-49.72
CC1=C(C(=O)N2CCCC2C2=NN=N[N-]2)CCN1C(C)C	REAL250004699411	1	42	-1.0	-54.30	320.72	4.63	-49.67
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC=N1	REAL250004699412	0	34	-1.0	-54.16	284.99	2.26	-51.90
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC=N1	REAL250004699412	1	34	-1.0	-54.12	285.05	2.28	-51.84
O=C(NC1=CC=NC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004699413	0	31	-1.0	-52.32	263.66	1.61	-50.71
O=C(NC1=CC=NC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004699413	1	31	-1.0	-52.31	263.72	1.64	-50.67
CC1(C2=NC(C(=O)N3CCCC3C3=NN=N[N-]3)=NO2)CC1	REAL250004699414	0	35	-1.0	-54.56	299.11	1.87	-52.69
CC1(C2=NC(C(=O)N3CCCC3C3=N[N-]N=N3)=NO2)CC1	REAL250004699414	1	35	-1.0	-54.53	299.05	1.84	-52.69
CSCC[C@H](NC(=O)NC1=CC=CC=C1)C1=N[N-]N=N1	REAL250004699415	0	35	-1.0	-48.75	312.28	3.32	-45.43
CSCC[C@H](NC(=O)NC1=CC=CC=C1)C1=NN=N[N-]1	REAL250004699415	1	35	-1.0	-48.77	312.33	3.34	-45.43
CSCC[C@H](NC(=O)NC1=CC=CN=C1)C1=NN=N[N-]1	REAL250004699416	0	34	-1.0	-46.29	307.22	1.59	-44.70
CSCC[C@H](NC(=O)NC1=CC=CN=C1)C1=N[N-]N=N1	REAL250004699416	1	34	-1.0	-46.25	307.17	1.57	-44.68
CSCC[C@H](NC(=O)N1CCCC1)C1=N[N-]N=N1	REAL250004699417	0	35	-1.0	-47.96	301.56	2.98	-44.98
CSCC[C@H](NC(=O)N1CCCC1)C1=NN=N[N-]1	REAL250004699417	1	35	-1.0	-47.98	301.62	3.00	-44.98
CSCC[C@H](NC(=O)OCC(F)(F)F)C1=N[N-]N=N1	REAL250004699418	0	30	-1.0	-39.76	294.12	1.87	-37.89
CSCC[C@H](NC(=O)OCC(F)(F)F)C1=NN=N[N-]1	REAL250004699418	1	30	-1.0	-39.73	294.18	1.88	-37.85
CSCC[C@H](NC(=O)NCC(F)(F)F)C1=N[N-]N=N1	REAL250004699419	0	31	-1.0	-42.67	297.51	0.94	-41.73
CSCC[C@H](NC(=O)NCC(F)(F)F)C1=NN=N[N-]1	REAL250004699419	1	31	-1.0	-42.68	297.57	0.96	-41.72
CSCC[C@H](NC(=O)NC1=CC=CC=N1)C1=NN=N[N-]1	REAL250004699420	0	34	-1.0	-52.79	308.33	3.07	-49.72
CSCC[C@H](NC(=O)NC1=CC=CC=N1)C1=N[N-]N=N1	REAL250004699420	1	34	-1.0	-52.75	308.27	3.06	-49.69
CSCC[C@H](NS(N)(=O)=O)C1=N[N-]N=N1	REAL250004699421	0	26	-1.0	-34.97	252.01	-4.19	-39.16
CSCC[C@H](NS(N)(=O)=O)C1=NN=N[N-]1	REAL250004699421	1	26	-1.0	-34.97	252.07	-4.17	-39.14
CSCC[C@H](NC(=O)C1=NC(C)=CS1)C1=N[N-]N=N1	REAL250004699422	0	32	-1.0	-49.02	306.67	1.74	-47.28
CSCC[C@H](NC(=O)C1=NC(C)=CS1)C1=NN=N[N-]1	REAL250004699422	1	32	-1.0	-48.98	306.73	1.75	-47.23
CSCC[C@H](NC(=O)C1=NOC(C)=N1)C1=N[N-]N=N1	REAL250004699423	0	31	-1.0	-48.20	292.96	-0.41	-48.61
CSCC[C@H](NC(=O)C1=NOC(C)=N1)C1=NN=N[N-]1	REAL250004699423	1	31	-1.0	-48.22	293.02	-0.39	-48.61
CSCC[C@H](NC(=O)C1=NN=C(C)S1)C1=N[N-]N=N1	REAL250004699424	0	31	-1.0	-44.71	302.68	0.84	-43.87
CSCC[C@H](NC(=O)C1=NN=C(C)S1)C1=NN=N[N-]1	REAL250004699424	1	31	-1.0	-44.74	302.73	0.85	-43.89
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CN1N=C(C2CC2)N=C1C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699480	1	36	-1.0	-39.07	302.52	4.19	-34.88
CC1=NN(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699481	0	32	-1.0	-38.97	271.12	2.66	-36.31
CC1=NN(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699481	1	32	-1.0	-38.98	271.20	2.68	-36.30
O=C(C1=CN=NS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699482	0	25	-1.0	-39.81	232.94	0.39	-39.42
O=C(C1=CN=NS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699482	1	25	-1.0	-39.81	232.86	0.39	-39.42
NC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699483	0	30	-1.0	-47.29	260.54	0.72	-46.57
NC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699483	1	30	-1.0	-47.28	260.47	0.70	-46.58
O=C(C1=NC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699484	0	26	-1.0	-45.39	237.69	0.80	-44.59
O=C(C1=NC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699484	1	26	-1.0	-45.38	237.62	0.80	-44.58
O=C(N1CCC(C2=N[N-]N=N2)C1)N1CCCCCC1	REAL250004699485	0	38	-1.0	-44.15	278.83	4.08	-40.07
O=C(N1CCC(C2=NN=N[N-]2)C1)N1CCCCCC1	REAL250004699485	1	38	-1.0	-44.16	278.91	4.10	-40.06
CC(C)(C)OC(=O)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699486	0	35	-1.0	-38.35	286.52	3.44	-34.91
CC(C)(C)OC(=O)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699486	1	35	-1.0	-38.31	286.59	3.45	-34.86
O=C(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1=CC=CN1	REAL250004699487	0	30	-1.0	-41.18	259.79	1.59	-39.59
O=C(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1=CC=CN1	REAL250004699487	1	30	-1.0	-41.21	259.86	1.61	-39.60
CCN1C=C(C(=O)C(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004699488	0	35	-1.0	-42.40	300.12	2.51	-39.89
CCN1C=C(C(=O)C(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004699488	1	35	-1.0	-42.36	300.19	2.53	-39.83
O=C(C(=O)N1CCC(C2=N[N-]N=N2)C1)C1CCSCC1	REAL250004699489	0	36	-1.0	-37.45	303.32	3.90	-33.55
O=C(C(=O)N1CCC(C2=NN=N[N-]2)C1)C1CCSCC1	REAL250004699489	1	36	-1.0	-37.50	303.39	3.91	-33.59
O=C(C1=NC(C2CC2)=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699490	0	32	-1.0	-39.42	280.14	0.92	-38.50
O=C(C1=NC(C2CC2)=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699490	1	32	-1.0	-39.39	280.21	0.92	-38.47
CC(C)(C)N1N=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699491	0	37	-1.0	-42.55	310.31	1.93	-40.62
CC(C)(C)N1N=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699491	1	37	-1.0	-42.55	310.24	1.91	-40.64
COCC1=NN(C)C(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699492	0	36	-1.0	-39.96	304.78	1.64	-38.32
COCC1=NN(C)C(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699492	1	36	-1.0	-39.98	304.86	1.65	-38.33
O=C(C1=NN=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699493	0	25	-1.0	-41.25	236.35	0.28	-40.97
O=C(C1=NN=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699493	1	25	-1.0	-41.21	236.28	0.26	-40.95
CC1(C2=NN=C(C(=O)N3CCC(C4=NN=N[N-]4)C3)O2)CC1	REAL250004699494	0	35	-1.0	-40.37	301.95	-0.37	-40.74
CC1(C2=NN=C(C(=O)N3CCC(C4=N[N-]N=N4)C3)O2)CC1	REAL250004699494	1	35	-1.0	-40.33	301.88	-0.39	-40.72
CC1CC1C1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699495	0	35	-1.0	-39.22	301.53	1.58	-37.64
CC1CC1C1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699495	1	35	-1.0	-39.22	301.60	1.60	-37.62
O=C(C1=NN=C(C2CC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699496	0	32	-1.0	-40.42	280.30	-0.79	-41.21
O=C(C1=NN=C(C2CC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699496	1	32	-1.0	-40.44	280.37	-0.79	-41.23
CC(C)(C)C1=NN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004699497	0	37	-1.0	-40.02	310.84	-0.54	-40.56
CC(C)(C)C1=NN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004699497	1	37	-1.0	-40.04	310.77	-0.57	-40.61
O=C(C1=CC(=O)NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699498	0	29	-1.0	-50.70	254.63	1.29	-49.41
O=C(C1=CC(=O)NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699498	1	29	-1.0	-50.74	254.70	1.30	-49.44
O=C(C1=C2N=CNC2=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699499	0	31	-1.0	-50.39	270.07	3.33	-47.06
O=C(C1=C2N=CNC2=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699499	1	31	-1.0	-50.37	270.14	3.34	-47.03
O=C(C1=NN=C(NC2CC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699500	0	34	-1.0	-40.95	296.30	-1.85	-42.80
O=C(C1=NN=C(NC2CC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699500	1	34	-1.0	-40.92	296.23	-1.86	-42.78
CCC1=NOC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699501	0	31	-1.0	-39.05	270.24	0.00	-39.05
CCC1=NOC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699501	1	31	-1.0	-39.10	270.32	0.01	-39.09
COC1=NC=CC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699502	0	32	-1.0	-41.85	277.00	-0.42	-42.27
COC1=NC=CC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699502	1	32	-1.0	-41.84	276.92	-0.43	-42.27
CC1=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)CCN1C(C)C	REAL250004699503	0	42	-1.0	-44.86	319.68	4.57	-40.29
CC1=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)CCN1C(C)C	REAL250004699503	1	42	-1.0	-44.89	319.75	4.58	-40.31
O=C(NC1=CC=CC=C1)C(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699504	0	34	-1.0	-38.80	290.22	2.27	-36.53
O=C(NC1=CC=CC=C1)C(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699504	1	34	-1.0	-38.79	290.30	2.29	-36.50
CNC1=CC=NC(C(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699505	0	33	-1.0	-47.44	280.60	1.63	-45.81
CNC1=CC=NC(C(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699505	1	33	-1.0	-47.41	280.53	1.62	-45.79
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004699506	0	34	-1.0	-44.38	286.60	2.29	-42.09
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004699506	1	34	-1.0	-44.42	286.68	2.31	-42.11
CCNC1=NN=C(C(=O)N2CCC(C3=NN=N[N-]3)C2)O1	REAL250004699507	0	33	-1.0	-41.24	286.02	-2.78	-44.02
CCNC1=NN=C(C(=O)N2CCC(C3=N[N-]N=N3)C2)O1	REAL250004699507	1	33	-1.0	-41.22	285.95	-2.79	-44.01
O=C(NC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699508	0	31	-1.0	-44.13	264.99	1.68	-42.45
O=C(NC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699508	1	31	-1.0	-44.12	265.07	1.70	-42.42
O=C(C1=NC2=CC=CC=C2O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699509	0	32	-1.0	-44.93	279.02	0.97	-43.96
O=C(C1=NC2=CC=CC=C2O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699509	1	32	-1.0	-44.91	278.94	0.96	-43.95
O=C(C1=CN=C2NC=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004699510	0	33	-1.0	-57.43	277.97	2.92	-54.51
O=C(C1=CN=C2NC=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004699510	1	33	-1.0	-57.45	278.04	2.93	-54.52
CC1(C2=NC(C(=O)N3CCC(C4=NN=N[N-]4)C3)=NO2)CC1	REAL250004699511	0	35	-1.0	-42.88	300.60	1.86	-41.02
CC1(C2=NC(C(=O)N3CCC(C4=N[N-]N=N4)C3)=NO2)CC1	REAL250004699511	1	35	-1.0	-42.89	300.53	1.85	-41.04
O=C(NC1=CC=CC=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004699512	0	38	-1.0	-49.04	292.04	5.20	-43.84
O=C(NC1=CC=CC=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004699512	1	38	-1.0	-49.03	292.10	5.20	-43.83
O=C(NC1=CC=CN=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004699513	0	37	-1.0	-41.43	291.71	2.70	-38.73
O=C(NC1=CC=CN=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004699513	1	37	-1.0	-41.44	291.66	2.70	-38.74
O=C(NCC(F)(F)F)N1CCCCC1CC1=N[N-]N=N1	REAL250004699514	0	34	-1.0	-44.31	277.80	2.77	-41.54
O=C(NCC(F)(F)F)N1CCCCC1CC1=NN=N[N-]1	REAL250004699514	1	34	-1.0	-44.36	277.86	2.78	-41.58
O=C(NC1=CC=CC=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004699515	0	37	-1.0	-45.76	292.95	4.04	-41.72
O=C(NC1=CC=CC=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004699515	1	37	-1.0	-45.77	292.91	4.04	-41.73
CC1=CSC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=N1	REAL250004699516	0	35	-1.0	-55.68	286.28	3.24	-52.44
CC1=CSC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004699516	1	35	-1.0	-55.71	286.35	3.24	-52.47
CC1=NC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=NO1	REAL250004699517	0	34	-1.0	-52.83	271.31	1.46	-51.37
CC1=NC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=NO1	REAL250004699517	1	34	-1.0	-52.85	271.36	1.48	-51.37
CC(C)(C)OC(=O)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004699518	0	41	-1.0	-46.13	309.35	4.72	-41.41
CC(C)(C)OC(=O)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004699518	1	41	-1.0	-46.10	309.40	4.72	-41.38
O=C(OC1COC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004699519	0	35	-1.0	-45.18	274.22	1.65	-43.53
O=C(OC1COC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004699519	1	35	-1.0	-45.22	274.28	1.67	-43.55
O=C(NC1=CC=NC=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004699520	0	37	-1.0	-48.60	286.96	3.44	-45.16
O=C(NC1=CC=NC=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004699520	1	37	-1.0	-48.60	287.01	3.45	-45.15
O=C(NC1COC1)N1CCCCC1CC1=N[N-]N=N1	REAL250004699521	0	36	-1.0	-48.48	275.69	0.77	-47.71
O=C(NC1COC1)N1CCCCC1CC1=NN=N[N-]1	REAL250004699521	1	36	-1.0	-48.48	275.74	0.80	-47.68
C1=NN(C2=CC=CC=C2)N=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004699523	0	37	-1.0	-41.19	311.34	2.82	-38.37
C1=NN(C2=CC=CC=C2)N=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004699523	1	37	-1.0	-41.18	311.40	2.84	-38.34
O=C(CN1CCC(C2=N[N-]N=N2)C1)NCC1=CC=CO1	REAL250004699524	0	35	-1.0	-43.19	292.78	-0.30	-43.49
O=C(CN1CCC(C2=NN=N[N-]2)C1)NCC1=CC=CO1	REAL250004699524	1	35	-1.0	-43.20	292.86	-0.29	-43.49
O=C(CN1CCC(C2=N[N-]N=N2)C1)N1CCC2=CC=CC=C21	REAL250004699525	0	39	-1.0	-46.04	308.00	3.45	-42.59
O=C(CN1CCC(C2=NN=N[N-]2)C1)N1CCC2=CC=CC=C21	REAL250004699525	1	39	-1.0	-46.02	308.07	3.45	-42.57
CCCN(CCC)C(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699526	0	43	-1.0	-44.28	333.20	3.02	-41.26
CCCN(CCC)C(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699526	1	43	-1.0	-44.30	333.27	3.04	-41.26
CCCCCNC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699527	0	40	-1.0	-44.44	316.64	0.83	-43.61
CCCCCNC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699527	1	40	-1.0	-44.40	316.71	0.84	-43.56
CCCCCCNC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699528	0	43	-1.0	-44.34	338.14	1.61	-42.73
CCCCCCNC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699528	1	43	-1.0	-44.32	338.21	1.62	-42.70
CCCCCC(C)NC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699529	0	46	-1.0	-44.60	357.89	2.62	-41.98
CCCCCC(C)NC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699529	1	46	-1.0	-44.59	357.96	2.64	-41.95
CC(C)C(C)NC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699533	0	40	-1.0	-44.31	304.59	0.54	-43.77
CC(C)C(C)NC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699533	1	40	-1.0	-44.35	304.65	0.56	-43.79
C1=CC=C(C2=NOC(CN3CCC(C4=N[N-]N=N4)C3)=N2)C=C1	REAL250004699536	0	36	-1.0	-39.51	307.94	1.74	-37.77
C1=CC=C(C2=NOC(CN3CCC(C4=NN=N[N-]4)C3)=N2)C=C1	REAL250004699536	1	36	-1.0	-39.51	308.01	1.75	-37.76
ClC1=C(CN2CCC(C3=N[N-]N=N3)C2)N=NS1	REAL250004699537	0	26	-1.0	-38.17	251.84	0.03	-38.14
ClC1=C(CN2CCC(C3=NN=N[N-]3)C2)N=NS1	REAL250004699537	1	26	-1.0	-38.18	251.91	0.04	-38.14
CC(C(=O)N1CCC(C)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699538	1	44	-1.0	-45.64	329.83	2.83	-42.81
CC(C(=O)N1CCC(C)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699538	1	44	-1.0	-45.64	329.89	2.84	-42.80
CNC(=O)NC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699539	0	32	-1.0	-55.04	266.22	-2.23	-57.27
CNC(=O)NC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699539	1	32	-1.0	-55.06	266.28	-2.21	-57.27
CC(C(=O)NC(=O)NC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699544	0	39	-1.0	-54.70	316.64	0.25	-54.45
CC(C(=O)NC(=O)NC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699544	1	39	-1.0	-54.71	316.70	0.26	-54.45
N#CC1(NC(=O)CN2CCC(C3=N[N-]N=N3)C2)CCCC1	REAL250004699545	0	39	-1.0	-45.25	315.54	0.95	-44.30
N#CC1(NC(=O)CN2CCC(C3=NN=N[N-]3)C2)CCCC1	REAL250004699545	1	39	-1.0	-45.23	315.61	0.96	-44.27
CCCCOC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699546	0	36	-1.0	-41.33	291.38	2.54	-38.79
CCCCOC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699546	1	36	-1.0	-41.31	291.45	2.55	-38.76
CCCC(C)NC(=O)C(C)N1CCC(C2=N[N-]N=N2)C1	REAL250004699549	1	43	-1.0	-52.19	334.45	1.88	-50.31
CCCC(C)NC(=O)C(C)N1CCC(C2=NN=N[N-]2)C1	REAL250004699549	1	43	-1.0	-52.23	334.52	1.89	-50.34
CCC(C)(C)NC(=O)C(C)N1CCC(C2=N[N-]N=N2)C1	REAL250004699550	1	43	-1.0	-51.36	319.75	1.13	-50.23
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COC(=O)C1=C(CN2CCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004699573	1	34	-1.0	-41.98	291.69	1.89	-40.09
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CN1C(Cl)=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004699612	0	31	-1.0	-39.04	271.38	1.53	-37.51
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C1=C(CN2CCC(C3=N[N-]N=N3)C2)N=C(C2=CC=CC=C2)O1	REAL250004699616	1	37	-1.0	-40.92	313.44	1.47	-39.45
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COC(=O)C1=C(CN2CCC(C3=NN=N[N-]3)C2)C=CO1	REAL250004699619	1	34	-1.0	-46.71	290.49	2.18	-44.53
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CC(C(=O)NC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699622	1	35	-1.0	-42.69	280.23	0.19	-42.50
CC(C(=O)NC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699622	1	35	-1.0	-42.68	280.30	0.20	-42.48
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CN(C(=O)CN1CCC(C2=NN=N[N-]2)C1)C1=CC=CC=C1	REAL250004699625	1	38	-1.0	-44.06	308.19	3.16	-40.90
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CC(C(=O)NCC1CCCO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699629	0	42	-1.0	-49.97	328.65	-0.31	-50.28
CC(C(=O)NCC1CCCO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699629	1	42	-1.0	-49.96	328.73	-0.29	-50.25
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CC(C(=O)NC1CCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699702	1	41	-1.0	-43.06	314.32	1.51	-41.55
CC1CCC(NC(=O)CN2CCC(C3=N[N-]N=N3)C2)CC1	REAL250004699703	0	44	-1.0	-41.97	330.79	2.28	-39.69
CC1CCC(NC(=O)CN2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004699703	1	44	-1.0	-41.97	330.86	2.29	-39.68
CC(C(=O)NC(N)=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004699704	0	32	-1.0	-64.60	263.84	-2.76	-67.36
CC(C(=O)NC(N)=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004699704	1	32	-1.0	-64.62	263.90	-2.75	-67.37
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CC(C(=O)N1CCCCCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699712	1	44	-1.0	-46.62	315.01	2.97	-43.65
CC(C(=O)N(C)CCC#N)N1CCC(C2=N[N-]N=N2)C1	REAL250004699713	1	38	-1.0	-56.50	305.43	1.57	-54.93
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CCOC(=O)C(CC)N1CCC(C2=N[N-]N=N2)C1	REAL250004699939	0	36	-1.0	-40.28	283.10	2.36	-37.92
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CC(C)S(=O)(=O)CCN1CCC(C2=NN=N[N-]2)C1	REAL250004699947	1	36	-1.0	-47.87	296.65	-1.00	-48.87
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CNC(=O)CC1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699950	1	36	-1.0	-45.93	308.38	-3.32	-49.25
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CCCCOC(=O)C(C)N1CCC(C2=N[N-]N=N2)C1	REAL250004699954	0	39	-1.0	-42.11	313.54	3.43	-38.68
CCCCOC(=O)C(C)N1CCC(C2=NN=N[N-]2)C1	REAL250004699954	1	39	-1.0	-42.08	313.60	3.44	-38.64
CCCOC(=O)C(C)N1CCC(C2=N[N-]N=N2)C1	REAL250004699955	0	36	-1.0	-42.19	292.04	2.65	-39.54
CCCOC(=O)C(C)N1CCC(C2=NN=N[N-]2)C1	REAL250004699955	1	36	-1.0	-42.17	292.11	2.66	-39.51
CC(C)N1CCC(N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004699959	1	38	-1.0	-48.96	294.69	1.64	-47.32
CC(C)N1CCC(N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004699959	1	38	-1.0	-48.96	294.76	1.66	-47.30
CC1=CC=C(NC(=O)CN2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004699963	0	38	-1.0	-46.48	309.24	2.24	-44.24
CC1=CC=C(NC(=O)CN2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004699963	1	38	-1.0	-46.45	309.31	2.25	-44.20
O=[N+]([O-])C1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004699964	0	33	-1.0	-39.65	283.28	3.73	-35.92
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CN(CC(F)(F)F)C(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699965	0	34	-1.0	-46.85	285.85	0.93	-45.92
CN(CC(F)(F)F)C(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699965	1	34	-1.0	-46.86	285.91	0.94	-45.92
CC(C)CN(C(=O)CN1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004699966	1	44	-1.0	-42.04	328.81	3.40	-38.64
CC(C)CN(C(=O)CN1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004699966	1	44	-1.0	-42.08	328.88	3.41	-38.67
CC(C)CC(C)N(C)C(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699967	1	46	-1.0	-44.48	344.74	3.51	-40.97
CC(C)CC(C)N(C)C(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699967	1	46	-1.0	-44.47	344.81	3.53	-40.94
CC(C)N(C)C(=O)C(C)N1CCC(C2=NN=N[N-]2)C1	REAL250004699969	1	40	-1.0	-45.24	302.10	1.58	-43.66
COC(C)C1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004699971	0	37	-1.0	-39.19	309.25	0.51	-38.68
COC(C)C1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004699971	1	37	-1.0	-39.22	309.32	0.53	-38.69
COC(C)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699972	0	36	-1.0	-41.15	302.01	-1.59	-42.74
COC(C)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699972	1	36	-1.0	-41.14	302.08	-1.59	-42.73
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CC(C1=NC=C(C(C)(C)C)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004699977	0	42	-1.0	-42.33	333.12	1.14	-41.19
CC(C1=NC=C(C(C)(C)C)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004699977	1	42	-1.0	-42.35	333.19	1.15	-41.20
CCOCCNC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004699979	0	38	-1.0	-44.79	307.60	-1.44	-46.23
CCOCCNC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004699979	1	38	-1.0	-44.81	307.67	-1.43	-46.24
FC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004699980	1	31	-1.0	-37.92	261.47	3.13	-34.79
FC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004699980	1	31	-1.0	-37.92	261.54	3.13	-34.79
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C1=CN(C2CCCC2)N=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004699983	1	41	-1.0	-43.19	322.08	3.59	-39.60
CC1=CSC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699984	1	30	-1.0	-39.30	261.81	0.76	-38.54
CC1=CSC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699984	1	30	-1.0	-39.30	261.87	0.77	-38.53
CC1=C(C)SC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004699985	1	33	-1.0	-39.43	283.91	1.57	-37.86
CC1=C(C)SC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004699985	1	33	-1.0	-39.43	283.98	1.59	-37.84
CS(=O)(=O)CCCN1CCC(C2=N[N-]N=N2)C1	REAL250004699989	0	33	-1.0	-50.46	279.56	-1.74	-52.20
CS(=O)(=O)CCCN1CCC(C2=NN=N[N-]2)C1	REAL250004699989	1	33	-1.0	-50.48	279.62	-1.72	-52.20
COC(=O)C1=C(CN2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004699991	0	34	-1.0	-45.65	298.01	3.13	-42.52
COC(=O)C1=C(CN2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004699991	1	34	-1.0	-45.68	298.09	3.13	-42.55
CC(CN1CCC(C2=N[N-]N=N2)C1)CS(C)(=O)=O	REAL250004699995	1	36	-1.0	-45.40	294.97	-0.30	-45.70
CC(CN1CCC(C2=NN=N[N-]2)C1)CS(C)(=O)=O	REAL250004699995	1	36	-1.0	-45.43	295.04	-0.29	-45.72
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N#CC1=CC=CC(NC(=O)CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700002	0	36	-1.0	-45.34	310.52	2.15	-43.19
N#CC1=CC=CC(NC(=O)CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700002	1	36	-1.0	-45.34	310.60	2.17	-43.17
CCN(CC(C)C#N)C(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700003	0	41	-1.0	-47.54	325.68	2.45	-45.09
CCN(CC(C)C#N)C(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700003	1	41	-1.0	-47.54	325.75	2.46	-45.08
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CC(C)(C)CCNC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700005	0	43	-1.0	-44.43	328.88	0.93	-43.50
CC(C)(C)CCNC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700005	1	43	-1.0	-44.42	328.94	0.94	-43.48
COC1=CC=C(Cl)C=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700008	1	35	-1.0	-39.76	301.54	2.96	-36.80
NC(=O)C(C1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700010	0	35	-1.0	-51.11	293.48	0.32	-50.79
NC(=O)C(C1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700010	1	35	-1.0	-51.14	293.55	0.33	-50.81
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CCC1=CC(=O)NC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700017	0	36	-1.0	-40.78	296.15	1.11	-39.67
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COC1=COC(CN2CCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004700018	0	34	-1.0	-45.00	287.18	1.13	-43.87
COC1=COC(CN2CCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004700018	1	34	-1.0	-45.01	287.25	1.15	-43.86
CC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=NC2=CC=CC=C21	REAL250004700020	1	38	-1.0	-46.30	310.82	3.15	-43.15
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CC(C)(C)C(=O)NNC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700026	0	41	-1.0	-45.19	327.91	-0.85	-46.04
CC(C)(C)C(=O)NNC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700026	1	41	-1.0	-45.21	327.98	-0.84	-46.05
CC(C(=O)NC1=NC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700027	0	34	-1.0	-44.01	292.19	0.81	-43.20
CC(C(=O)NC1=NC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700027	1	34	-1.0	-44.01	292.26	0.82	-43.19
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NC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=NC2=CC=CC=C21	REAL250004700029	0	37	-1.0	-44.69	303.60	1.65	-43.04
NC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=NC2=CC=CC=C21	REAL250004700029	1	37	-1.0	-44.71	303.68	1.67	-43.04
CN(C)C1=NC(N)=NC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700030	0	38	-1.0	-43.79	310.93	3.46	-40.33
CN(C)C1=NC(N)=NC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700030	1	38	-1.0	-43.81	311.00	3.48	-40.33
COC(=O)CNC(=O)C(C)N1CCC(C2=N[N-]N=N2)C1	REAL250004700038	0	37	-1.0	-44.48	304.31	-0.61	-45.09
COC(=O)CNC(=O)C(C)N1CCC(C2=NN=N[N-]2)C1	REAL250004700038	1	37	-1.0	-44.50	304.38	-0.60	-45.10
O=C(CN1CCC(C2=NN=N[N-]2)C1)NC1=NC=CS1	REAL250004700039	0	31	-1.0	-44.23	276.26	0.36	-43.87
O=C(CN1CCC(C2=N[N-]N=N2)C1)NC1=NC=CS1	REAL250004700039	1	31	-1.0	-44.23	276.18	0.34	-43.89
NC(=O)C(C1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700042	0	35	-1.0	-51.11	293.48	0.32	-50.79
NC(=O)C(C1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700042	1	35	-1.0	-51.14	293.55	0.33	-50.81
CCC(=O)NNC(=O)C(C)N1CCC(C2=N[N-]N=N2)C1	REAL250004700044	0	38	-1.0	-50.78	309.02	-1.24	-52.02
CCC(=O)NNC(=O)C(C)N1CCC(C2=NN=N[N-]2)C1	REAL250004700044	1	38	-1.0	-50.79	309.09	-1.22	-52.01
COC(=O)C(C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700045	0	37	-1.0	-47.50	305.45	4.18	-43.32
COC(=O)C(C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700045	1	37	-1.0	-47.45	305.52	4.20	-43.25
O=C(CN1CCC(C2=N[N-]N=N2)C1)NNC(=O)C1CC1	REAL250004700046	0	36	-1.0	-45.70	300.00	-1.25	-46.95
O=C(CN1CCC(C2=NN=N[N-]2)C1)NNC(=O)C1CC1	REAL250004700046	1	36	-1.0	-45.73	300.06	-1.24	-46.97
N#CC1=CC=C(C(C(N)=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700048	0	36	-1.0	-53.41	307.96	0.65	-52.76
N#CC1=CC=C(C(C(N)=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700048	1	36	-1.0	-53.42	308.02	0.66	-52.76
COC(=O)C(C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700049	0	37	-1.0	-47.50	305.45	4.18	-43.32
COC(=O)C(C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700049	1	37	-1.0	-47.45	305.52	4.20	-43.25
CC(C)S(=O)(=O)CCCN1CCC(C2=N[N-]N=N2)C1	REAL250004700051	0	39	-1.0	-49.15	318.08	-0.26	-49.41
CC(C)S(=O)(=O)CCCN1CCC(C2=NN=N[N-]2)C1	REAL250004700051	1	39	-1.0	-49.14	318.14	-0.24	-49.38
CC(C(=O)NC1=NC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700052	0	36	-1.0	-47.03	294.98	2.27	-44.76
CC(C(=O)NC1=NC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700052	1	36	-1.0	-47.08	295.05	2.28	-44.80
NC(=O)C(C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700054	0	35	-1.0	-49.34	290.96	0.15	-49.19
NC(=O)C(C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700054	1	35	-1.0	-49.36	291.02	0.17	-49.19
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CS(=O)(=O)CC1(CN2CCC(C3=NN=N[N-]3)C2)CC1	REAL250004700062	1	37	-1.0	-52.48	302.09	0.58	-51.90
CN(C(=O)CN1CCC(C2=N[N-]N=N2)C1)C1CC1	REAL250004700068	1	35	-1.0	-42.98	276.51	1.09	-41.89
CN(C(=O)CN1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700068	1	35	-1.0	-43.04	276.59	1.11	-41.93
COC(=O)C(C1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700070	0	36	-1.0	-40.10	303.43	2.36	-37.74
COC(=O)C(C1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700070	1	36	-1.0	-40.11	303.36	2.35	-37.76
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FC1=CC=C(C#CCN2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700071	1	33	-1.0	-38.28	289.73	4.69	-33.59
CCC(CC)N1C=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700072	0	43	-1.0	-40.74	337.05	3.48	-37.26
CCC(CC)N1C=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700072	1	43	-1.0	-40.79	337.12	3.49	-37.30
ClC1=CC=CC(C#CCN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700074	0	33	-1.0	-39.32	299.99	5.12	-34.20
ClC1=CC=CC(C#CCN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700074	1	33	-1.0	-39.35	300.06	5.13	-34.22
O=S1(=O)CCCN1CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700075	1	36	-1.0	-54.12	298.81	-1.52	-55.64
O=S1(=O)CCCN1CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700075	1	36	-1.0	-54.10	298.89	-1.50	-55.60
N#CC1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004700080	1	31	-1.0	-40.19	271.53	1.56	-38.63
FC(F)(F)C1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700082	0	29	-1.0	-36.29	268.61	-3.55	-39.84
FC(F)(F)C1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700082	1	29	-1.0	-36.31	268.67	-3.53	-39.84
COC1=NC=C(CN2CCC(C3=N[N-]N=N3)C2)C=C1Cl	REAL250004700087	0	34	-1.0	-41.92	289.96	-0.22	-42.14
COC1=NC=C(CN2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700087	1	34	-1.0	-41.89	290.03	-0.21	-42.10
O=C(CN1CCC(C2=N[N-]N=N2)C1)N1CCCC1	REAL250004700089	1	35	-1.0	-40.98	278.83	1.04	-39.94
O=C(CN1CCC(C2=NN=N[N-]2)C1)N1CCCC1	REAL250004700089	1	35	-1.0	-41.04	278.90	1.05	-39.99
O=C(CN1CCC(C2=N[N-]N=N2)C1)NCC1CC1	REAL250004700090	0	35	-1.0	-44.45	283.70	0.07	-44.38
O=C(CN1CCC(C2=NN=N[N-]2)C1)NCC1CC1	REAL250004700090	1	35	-1.0	-44.42	283.76	0.08	-44.34
C(C1=NC(C2CCCC2)=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700091	0	39	-1.0	-44.15	307.33	1.04	-43.11
C(C1=NC(C2CCCC2)=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700091	1	39	-1.0	-44.14	307.41	1.05	-43.09
CC(C)(C)OC(=O)NCCN1CCC(C2=N[N-]N=N2)C1	REAL250004700092	1	41	-1.0	-42.54	320.93	-0.29	-42.83
CC(C)(C)OC(=O)NCCN1CCC(C2=NN=N[N-]2)C1	REAL250004700092	1	41	-1.0	-42.51	321.00	-0.27	-42.78
CC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=C(C)S1	REAL250004700093	1	33	-1.0	-38.87	283.74	1.79	-37.08
CC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004700093	1	33	-1.0	-38.92	283.82	1.80	-37.12
ClC1=CC=C(Cl)C(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700097	0	30	-1.0	-42.14	282.31	2.36	-39.78
ClC1=CC=C(Cl)C(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700097	1	30	-1.0	-42.15	282.38	2.36	-39.79
ClC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700102	1	28	-1.0	-35.44	263.37	2.77	-32.67
CCOC(=O)C(CC(C)C)N1CCC(C2=N[N-]N=N2)C1	REAL250004700105	0	42	-1.0	-40.17	321.75	3.68	-36.49
CCOC(=O)C(CC(C)C)N1CCC(C2=NN=N[N-]2)C1	REAL250004700105	1	42	-1.0	-40.16	321.81	3.70	-36.46
COC(=O)C(C(C)C)N1CCC(C2=N[N-]N=N2)C1	REAL250004700106	0	36	-1.0	-44.96	281.24	2.64	-42.32
COC(=O)C(C(C)C)N1CCC(C2=NN=N[N-]2)C1	REAL250004700106	1	36	-1.0	-44.92	281.32	2.66	-42.26
COCC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004700109	0	33	-1.0	-40.71	282.28	-2.46	-43.17
COCC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700109	1	33	-1.0	-40.70	282.35	-2.44	-43.14
ClC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004700111	0	30	-1.0	-37.12	267.88	1.66	-35.46
ClC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700111	1	30	-1.0	-37.12	267.94	1.68	-35.44
COCC1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700113	0	33	-1.0	-40.72	281.75	-2.14	-42.86
COCC1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700113	1	33	-1.0	-40.73	281.83	-2.14	-42.87
CC1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700116	0	29	-1.0	-45.00	249.82	-0.49	-45.49
CC1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700116	1	29	-1.0	-45.03	249.89	-0.48	-45.51
CC(C)COC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700122	0	36	-1.0	-41.35	289.99	2.42	-38.93
CC(C)COC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700122	1	36	-1.0	-41.36	290.05	2.44	-38.92
FC1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004700123	1	31	-1.0	-38.32	277.30	3.60	-34.72
FC1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700123	1	31	-1.0	-38.31	277.36	3.61	-34.70
CC1=CN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700125	0	30	-1.0	-39.40	261.91	0.97	-38.43
CC1=CN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700125	1	30	-1.0	-39.42	261.97	0.99	-38.43
ClC1=CN=C(CN2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004700126	0	30	-1.0	-37.13	282.51	2.17	-34.96
ClC1=CN=C(CN2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700126	1	30	-1.0	-37.10	282.57	2.18	-34.92
CC(C)CN1N=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700128	0	39	-1.0	-43.61	298.89	2.61	-41.00
CC(C)CN1N=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700128	1	39	-1.0	-43.65	298.95	2.62	-41.03
C1=NC(CN2CCC(C3=N[N-]N=N3)C2)=NN1C1=CC=CC=C1	REAL250004700129	0	37	-1.0	-44.98	310.42	4.80	-40.18
C1=NC(CN2CCC(C3=NN=N[N-]3)C2)=NN1C1=CC=CC=C1	REAL250004700129	1	37	-1.0	-44.97	310.49	4.80	-40.17
CC(C)C1=C(CN2CCC(C3=N[N-]N=N3)C2)N=CO1	REAL250004700130	0	36	-1.0	-41.41	279.38	-0.77	-42.18
CC(C)C1=C(CN2CCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004700130	1	36	-1.0	-41.42	279.45	-0.76	-42.18
CCCN1C(C)=NN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700138	0	39	-1.0	-45.63	303.62	2.87	-42.76
CCCN1C(C)=NN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700138	1	39	-1.0	-45.61	303.68	2.89	-42.72
CN(CCN1CCC(C2=N[N-]N=N2)C1)S(C)(=O)=O	REAL250004700139	1	35	-1.0	-46.59	292.05	-1.98	-48.57
CN(CCN1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004700139	1	35	-1.0	-46.58	292.11	-1.96	-48.54
C1=C(CN2CCC(C3=N[N-]N=N3)C2)N=C(C2CC2)S1	REAL250004700143	0	34	-1.0	-42.02	292.41	2.47	-39.55
C1=C(CN2CCC(C3=NN=N[N-]3)C2)N=C(C2CC2)S1	REAL250004700143	1	34	-1.0	-42.02	292.48	2.47	-39.55
N#CC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700144	1	31	-1.0	-38.91	272.06	1.59	-37.32
O=C([N-]CCC[N@@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700145	1	34	-1.0	-61.82	297.24	0.52	-61.30
O=C([N-]CCC[N@H+]1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700145	1	34	-1.0	-61.74	296.98	0.51	-61.23
C1=C(C2CC2)OC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700150	0	34	-1.0	-39.42	286.05	0.23	-39.19
C1=C(C2CC2)OC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700150	1	34	-1.0	-39.46	286.11	0.25	-39.21
CCCC(C(=O)OCC)N1CCC(C2=N[N-]N=N2)C1	REAL250004700153	0	39	-1.0	-40.13	304.53	3.13	-37.00
CCCC(C(=O)OCC)N1CCC(C2=NN=N[N-]2)C1	REAL250004700153	1	39	-1.0	-40.13	304.59	3.14	-36.99
N#CC1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004700155	1	32	-1.0	-44.29	275.68	3.20	-41.09
N#CC1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700155	1	32	-1.0	-44.28	275.75	3.21	-41.07
C1=CN=C2SC(CN3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004700158	1	32	-1.0	-41.72	283.99	0.68	-41.04
C1=CN=C2SC(CN3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700158	1	32	-1.0	-41.70	284.06	0.70	-41.00
FC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004700160	1	31	-1.0	-37.92	261.47	3.13	-34.79
FC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004700160	1	31	-1.0	-37.92	261.54	3.13	-34.79
FC(F)C1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700164	0	29	-1.0	-43.21	262.45	-0.23	-43.44
FC(F)C1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700164	1	29	-1.0	-43.22	262.52	-0.22	-43.44
FC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004700168	1	31	-1.0	-39.68	277.27	3.84	-35.84
FC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700168	1	31	-1.0	-39.68	277.35	3.85	-35.83
OC(CN1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004700170	1	28	-1.0	-37.09	245.16	-1.85	-38.94
OC(CN1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700170	1	28	-1.0	-37.04	245.23	-1.83	-38.87
CC(C)(C)OC(=O)NCCN1CCC(C2=N[N-]N=N2)C1	REAL250004700171	1	41	-1.0	-42.54	320.93	-0.29	-42.83
CC(C)(C)OC(=O)NCCN1CCC(C2=NN=N[N-]2)C1	REAL250004700171	1	41	-1.0	-42.51	321.00	-0.27	-42.78
ClC1=CC=C(Cl)C(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700172	1	31	-1.0	-37.59	273.73	3.36	-34.23
ClC1=CC=C(Cl)C(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700172	1	31	-1.0	-37.59	273.80	3.37	-34.22
O=C1CCC(N2CCC(C3=N[N-]N=N3)C2)C(=O)N1	REAL250004700174	1	31	-1.0	-46.94	250.97	-1.94	-48.88
O=C1CCC(N2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004700174	1	31	-1.0	-46.95	251.05	-1.93	-48.88
CC1=NN=C(C(C)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700178	0	32	-1.0	-46.62	276.43	0.45	-46.17
CC1=NN=C(C(C)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700178	1	32	-1.0	-46.64	276.49	0.47	-46.17
CCC1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700179	0	32	-1.0	-40.96	279.70	0.63	-40.33
CCC1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700179	1	32	-1.0	-40.97	279.77	0.64	-40.33
C(C1=NN=NN1CC1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700180	0	36	-1.0	-47.38	289.40	0.79	-46.59
C(C1=NN=NN1CC1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700180	1	36	-1.0	-47.34	289.47	0.80	-46.54
CN(C)C(=O)OCCN1CCC(C2=NN=N[N-]2)C1	REAL250004700181	1	35	-1.0	-43.39	285.77	0.26	-43.13
COCC1=NOC(C(C)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700184	0	36	-1.0	-39.83	299.41	-1.65	-41.48
COCC1=NOC(C(C)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700184	1	36	-1.0	-39.89	299.49	-1.65	-41.54
C1=C(C2CC2)N=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700187	0	34	-1.0	-38.69	292.08	2.48	-36.21
C1=C(C2CC2)N=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700187	1	34	-1.0	-38.70	292.15	2.48	-36.22
CC(C1=NN=NN1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700188	0	36	-1.0	-48.35	295.82	0.97	-47.38
CC(C1=NN=NN1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700188	1	36	-1.0	-48.42	295.88	0.99	-47.43
CCC(C(=O)OC(C)(C)C)N1CCC(C2=N[N-]N=N2)C1	REAL250004700192	0	42	-1.0	-41.70	315.13	3.70	-38.00
CCC(C(=O)OC(C)(C)C)N1CCC(C2=NN=N[N-]2)C1	REAL250004700192	1	42	-1.0	-41.68	315.21	3.72	-37.96
O=C1NC2=CC=CC=C2CCC1N1CCC(C2=NN=N[N-]2)C1	REAL250004700195	1	39	-1.0	-39.68	302.44	2.52	-37.16
C(#CC1=CC=CC=C1)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700198	0	33	-1.0	-41.36	283.39	4.48	-36.88
C(#CC1=CC=CC=C1)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700198	1	33	-1.0	-41.37	283.45	4.50	-36.87
FC1=CC=C(Cl)C=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700199	0	31	-1.0	-38.54	267.33	3.10	-35.44
FC1=CC=C(Cl)C=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700199	1	31	-1.0	-38.55	267.40	3.11	-35.44
FC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C=C1Cl	REAL250004700200	1	31	-1.0	-41.01	269.31	3.18	-37.83
FC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700200	1	31	-1.0	-41.03	269.39	3.20	-37.83
O=[N+]([O-])C1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004700202	1	33	-1.0	-43.54	279.50	3.32	-40.22
O=[N+]([O-])C1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004700202	1	33	-1.0	-43.55	279.57	3.33	-40.22
FC1=CC=CC(Cl)=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700205	0	31	-1.0	-40.95	269.61	3.24	-37.71
FC1=CC=CC(Cl)=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700205	1	31	-1.0	-40.94	269.67	3.26	-37.68
FC1=C(Cl)C=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700207	1	31	-1.0	-38.58	278.88	3.59	-34.99
FC1=C(Cl)C=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700207	1	31	-1.0	-38.59	278.94	3.61	-34.98
CC(C(=O)NC1(C#N)CCC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700212	0	39	-1.0	-62.19	316.66	0.75	-61.44
CC(C(=O)NC1(C#N)CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700212	1	39	-1.0	-62.19	316.73	0.77	-61.42
FC1=CC=CC(F)=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700213	0	31	-1.0	-37.54	254.09	2.69	-34.85
FC1=CC=CC(F)=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700213	1	31	-1.0	-37.58	254.17	2.71	-34.87
FC1=CC(CN2CCC(C3=N[N-]N=N3)C2)=CC=C1Cl	REAL250004700216	1	31	-1.0	-41.31	269.31	3.19	-38.12
FC1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CC=C1Cl	REAL250004700216	1	31	-1.0	-41.30	269.38	3.21	-38.09
FC1=CC(Cl)=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700219	0	31	-1.0	-37.68	271.79	3.58	-34.10
FC1=CC(Cl)=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700219	1	31	-1.0	-37.66	271.86	3.58	-34.08
FC1=CC(F)=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700221	1	31	-1.0	-38.78	265.36	2.98	-35.80
FC1=CC(F)=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700221	1	31	-1.0	-38.81	265.42	3.00	-35.81
CC(C)(C)OC(=O)N1CC(N2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700223	0	42	-1.0	-40.81	331.40	1.93	-38.88
CC(C)(C)OC(=O)N1CC(N2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700223	1	42	-1.0	-40.86	331.47	1.94	-38.92
ClC1=CN=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700224	1	30	-1.0	-40.04	266.25	1.94	-38.10
ClC1=CN=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700224	1	30	-1.0	-40.05	266.32	1.95	-38.10
ClC1=CN=C(CN2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004700225	0	29	-1.0	-36.95	262.85	-0.28	-37.23
ClC1=CN=C(CN2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700225	1	29	-1.0	-36.93	262.91	-0.26	-37.19
FC1=CC=C(Cl)C(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700228	1	31	-1.0	-37.83	263.42	2.92	-34.91
FC1=CC=C(Cl)C(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700228	1	31	-1.0	-37.89	263.49	2.93	-34.96
N#CC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004700230	1	32	-1.0	-41.78	291.66	4.16	-37.62
N#CC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700230	1	32	-1.0	-41.78	291.73	4.17	-37.61
ClC1=CN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700234	0	27	-1.0	-37.67	257.07	0.79	-36.88
ClC1=CN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700234	1	27	-1.0	-37.69	257.13	0.81	-36.88
N#CC1=CC(Cl)=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700236	0	32	-1.0	-45.29	292.03	4.11	-41.18
N#CC1=CC(Cl)=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700236	1	32	-1.0	-45.28	292.10	4.11	-41.17
CN1C=C(CN2CCC(C3=N[N-]N=N3)C2)C(C(F)F)=N1	REAL250004700242	1	34	-1.0	-36.51	278.99	0.90	-35.61
CN1C=C(CN2CCC(C3=NN=N[N-]3)C2)C(C(F)F)=N1	REAL250004700242	1	34	-1.0	-36.50	279.07	0.91	-35.59
FCCN1N=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700248	0	33	-1.0	-43.38	270.19	1.76	-41.62
FCCN1N=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700248	1	33	-1.0	-43.32	270.26	1.77	-41.55
COC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004700251	1	33	-1.0	-39.92	278.36	-1.66	-41.58
COC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004700251	1	33	-1.0	-39.94	278.43	-1.64	-41.58
CC(C)(C)N1N=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700253	0	39	-1.0	-39.28	302.80	3.93	-35.35
CC(C)(C)N1N=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700253	1	39	-1.0	-39.26	302.87	3.95	-35.31
C(C1=NN=C2CCCCN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004700254	0	37	-1.0	-46.62	284.68	2.68	-43.94
C(C1=NN=C2CCCCN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004700254	1	37	-1.0	-46.63	284.75	2.69	-43.94
COC1=NC=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700260	1	34	-1.0	-40.41	275.25	0.17	-40.24
C=CCN1CCC(N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004700262	1	36	-1.0	-41.26	291.93	1.62	-39.64
C=CCN1CCC(N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700262	1	36	-1.0	-41.25	292.01	1.64	-39.61
COC(=O)C(C1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700263	0	34	-1.0	-43.78	298.89	3.06	-40.72
COC(=O)C(C1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700263	1	34	-1.0	-43.79	298.96	3.08	-40.71
ClC1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004700265	1	31	-1.0	-37.65	286.62	4.00	-33.65
ClC1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700265	1	31	-1.0	-37.64	286.69	4.02	-33.62
CC(C)N1N=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700266	0	36	-1.0	-44.49	280.05	2.00	-42.49
CC(C)N1N=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700266	1	36	-1.0	-44.47	280.12	2.02	-42.45
C(C1=NN=C2CCCCCN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004700267	0	40	-1.0	-45.28	296.62	2.87	-42.41
C(C1=NN=C2CCCCCN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004700267	1	40	-1.0	-45.28	296.69	2.89	-42.39
C1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)N1C1=CC=CC=C1	REAL250004700268	0	37	-1.0	-42.24	309.82	5.39	-36.85
C1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)N1C1=CC=CC=C1	REAL250004700268	1	37	-1.0	-42.29	309.89	5.40	-36.89
COC(=O)C(C1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700270	0	34	-1.0	-43.78	298.89	3.06	-40.72
COC(=O)C(C1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700270	1	34	-1.0	-43.79	298.96	3.08	-40.71
O=S1(=O)CCC(CN2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700271	1	34	-1.0	-44.84	279.98	-1.11	-45.95
O=S1(=O)CCC(CN2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700271	1	34	-1.0	-44.81	280.05	-1.10	-45.91
COC(=O)C1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700276	1	36	-1.0	-43.33	299.18	1.62	-41.71
COC(=O)C1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700276	1	36	-1.0	-43.32	299.25	1.64	-41.68
C1=NN(C2=CC=CC=C2)C(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700280	0	37	-1.0	-41.47	307.56	4.80	-36.67
C1=NN(C2=CC=CC=C2)C(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700280	1	37	-1.0	-41.47	307.63	4.80	-36.67
CC1=CC(=O)NC(C(C)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700281	0	36	-1.0	-45.06	290.68	0.86	-44.20
COC1=CC(Cl)=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700286	1	35	-1.0	-38.66	294.32	3.29	-35.37
CC(C)(C)C1=CC(CN2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004700288	0	39	-1.0	-41.93	314.50	3.29	-38.64
CC(C)(C)C1=CC(CN2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700288	1	39	-1.0	-41.96	314.57	3.29	-38.67
CN(C)C1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700289	0	34	-1.0	-41.49	285.06	-3.10	-44.59
CN(C)C1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700289	1	34	-1.0	-41.51	285.13	-3.08	-44.59
ClC1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004700292	1	31	-1.0	-37.65	286.62	4.00	-33.65
ClC1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700292	1	31	-1.0	-37.64	286.69	4.02	-33.62
ClC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C(Cl)=N1	REAL250004700296	0	30	-1.0	-42.44	282.83	2.33	-40.11
ClC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C(Cl)=N1	REAL250004700296	1	30	-1.0	-42.44	282.90	2.33	-40.11
CCCN1N=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700300	0	36	-1.0	-43.76	285.11	2.38	-41.38
CCCN1N=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700300	1	36	-1.0	-43.78	285.18	2.40	-41.38
C=C(CBr)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700303	1	28	-1.0	-38.85	241.86	1.57	-37.28
C=C(CBr)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700303	1	28	-1.0	-38.85	241.93	1.59	-37.26
C1=CN(C2=CC=CC=C2)C(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700304	0	38	-1.0	-41.31	313.41	4.61	-36.70
C1=CN(C2=CC=CC=C2)C(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700304	1	38	-1.0	-41.35	313.48	4.62	-36.73
COC1=CC=NC(CN2CCC(C3=N[N-]N=N3)C2)=C1OC	REAL250004700311	1	38	-1.0	-42.70	299.94	0.50	-42.20
COC1=CC=NC(CN2CCC(C3=NN=N[N-]3)C2)=C1OC	REAL250004700311	1	38	-1.0	-42.70	300.01	0.51	-42.19
O=[N+]([O-])C1=CC=C([O-])C=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700313	0	34	-1.0	-53.15	284.02	4.22	-48.93
O=[N+]([O-])C1=CC=C([O-])C=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700313	1	34	-1.0	-53.69	286.99	4.15	-49.54
CN(C)S(=O)(=O)CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700316	1	35	-1.0	-45.90	292.35	-1.97	-47.87
CN(C)S(=O)(=O)CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700316	1	35	-1.0	-45.93	292.42	-1.96	-47.89
N#CC1(NC(=O)CN2CCC(C3=N[N-]N=N3)C2)CCC1	REAL250004700317	0	36	-1.0	-51.83	299.64	0.28	-51.55
N#CC1(NC(=O)CN2CCC(C3=NN=N[N-]3)C2)CCC1	REAL250004700317	1	36	-1.0	-51.80	299.71	0.30	-51.50
CC(C1=NC(N)=NC(Cl)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700319	0	33	-1.0	-41.57	292.63	1.40	-40.17
CC(C1=NC(N)=NC(Cl)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700319	1	33	-1.0	-41.58	292.70	1.40	-40.18
COC(=O)C(CC(C)C)N1CCC(C2=N[N-]N=N2)C1	REAL250004700322	0	39	-1.0	-40.26	299.89	2.77	-37.49
COC(=O)C(CC(C)C)N1CCC(C2=NN=N[N-]2)C1	REAL250004700322	1	39	-1.0	-40.27	299.95	2.78	-37.49
O=S1(=O)CCCC(CN2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700325	1	37	-1.0	-45.29	297.96	0.03	-45.26
O=S1(=O)CCCC(CN2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700325	1	37	-1.0	-45.31	297.89	0.02	-45.29
C1=CN=C2N=C(CN3CCC(C4=N[N-]N=N4)C3)OC2=C1	REAL250004700330	0	32	-1.0	-45.92	273.53	-0.48	-46.40
C1=CN=C2N=C(CN3CCC(C4=NN=N[N-]4)C3)OC2=C1	REAL250004700330	1	32	-1.0	-45.93	273.60	-0.48	-46.41
O=S1(=O)CCCC(CN2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700331	1	37	-1.0	-45.29	297.96	0.03	-45.26
O=S1(=O)CCCC(CN2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700331	1	37	-1.0	-45.31	297.89	0.02	-45.29
CCN1N=NC(C)=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700336	1	36	-1.0	-47.86	276.98	0.08	-47.78
CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCC(C2=N[N-]N=N2)C1	REAL250004700339	0	35	-1.0	-44.72	281.41	-2.28	-47.00
CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCC(C2=NN=N[N-]2)C1	REAL250004700339	1	35	-1.0	-44.71	281.48	-2.28	-46.99
CC(C1=CSN=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700341	0	29	-1.0	-47.35	252.48	0.31	-47.04
CC(C1=CSN=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700341	1	29	-1.0	-47.36	252.55	0.31	-47.05
CCN1N=C(C)C(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700342	0	36	-1.0	-43.43	285.44	-0.05	-43.48
CCN1N=C(C)C(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700342	1	36	-1.0	-43.45	285.50	-0.03	-43.48
COC(=O)C1=CSC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700343	0	33	-1.0	-41.18	296.17	0.71	-40.47
COC(=O)C1=CSC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700343	1	33	-1.0	-41.16	296.23	0.73	-40.43
C(C1=NN=C(C2CC2)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700345	0	33	-1.0	-41.23	289.53	1.48	-39.75
C(C1=NN=C(C2CC2)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700345	1	33	-1.0	-41.25	289.59	1.50	-39.75
ClC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C(Cl)=C1	REAL250004700347	0	31	-1.0	-39.28	287.60	4.29	-34.99
ClC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C(Cl)=C1	REAL250004700347	1	31	-1.0	-39.28	287.67	4.30	-34.98
COC1=CC=NC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700351	0	33	-1.0	-39.85	278.93	-1.23	-41.08
COC1=CC=NC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700351	1	33	-1.0	-39.82	279.00	-1.22	-41.04
CC(C)C(=O)NNC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700357	0	38	-1.0	-45.42	309.03	-1.38	-46.80
CC(C)C(=O)NNC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700357	1	38	-1.0	-45.46	309.09	-1.37	-46.83
ClC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004700359	1	30	-1.0	-39.03	266.02	1.80	-37.23
ClC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700359	1	30	-1.0	-39.07	266.09	1.80	-37.27
ClC1=NC=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700360	0	30	-1.0	-43.01	265.96	1.90	-41.11
ClC1=NC=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700360	1	30	-1.0	-43.03	266.03	1.91	-41.12
CC(C)C1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700361	0	35	-1.0	-40.05	299.96	1.42	-38.63
CC(C)C1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700361	1	35	-1.0	-40.05	300.04	1.42	-38.63
CC(C)(C)C1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)N1	REAL250004700380	0	39	-1.0	-45.87	313.38	2.14	-43.73
CC(C)(C)C1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)N1	REAL250004700380	1	39	-1.0	-45.88	313.45	2.15	-43.73
FC1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004700382	1	31	-1.0	-38.32	277.30	3.60	-34.72
FC1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700382	1	31	-1.0	-38.31	277.36	3.61	-34.70
CC1=C(CN2CCC(C3=N[N-]N=N3)C2)SN=N1	REAL250004700388	1	29	-1.0	-39.71	254.75	0.47	-39.24
CC1=C(CN2CCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004700388	1	29	-1.0	-39.73	254.82	0.47	-39.26
CC(C1=NC=CC(N)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700400	0	34	-1.0	-43.73	280.50	-0.50	-44.23
CC(C1=NC=CC(N)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700400	1	34	-1.0	-43.74	280.56	-0.49	-44.23
ClC1=CC(Cl)=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700403	1	31	-1.0	-38.30	286.00	3.86	-34.44
ClC1=CC(Cl)=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700403	1	31	-1.0	-38.30	286.07	3.87	-34.43
COC(=O)C(N1CCC(C2=N[N-]N=N2)C1)C1(OC)CCC1	REAL250004700404	0	41	-1.0	-43.99	306.80	1.31	-42.68
COC(=O)C(N1CCC(C2=NN=N[N-]2)C1)C1(OC)CCC1	REAL250004700404	1	41	-1.0	-44.00	306.88	1.33	-42.67
CC(C)C1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004700405	0	36	-1.0	-41.08	289.21	-0.17	-41.25
CC(C)C1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700405	1	36	-1.0	-41.09	289.29	-0.15	-41.24
CC(C)C1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)N1	REAL250004700406	0	36	-1.0	-45.79	293.27	1.68	-44.11
CC(C)C1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)N1	REAL250004700406	1	36	-1.0	-45.77	293.34	1.69	-44.08
ClC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700407	0	27	-1.0	-37.61	250.71	0.56	-37.05
ClC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700407	1	27	-1.0	-37.60	250.78	0.57	-37.03
COCCC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004700408	0	36	-1.0	-39.11	303.78	-1.67	-40.78
COCCC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700408	1	36	-1.0	-39.11	303.85	-1.65	-40.76
C1=C(CN2CCC(C3=N[N-]N=N3)C2)N(C2=CC=CC=C2)N=N1	REAL250004700412	1	37	-1.0	-41.34	305.49	4.21	-37.13
C1=C(CN2CCC(C3=NN=N[N-]3)C2)N(C2=CC=CC=C2)N=N1	REAL250004700412	1	37	-1.0	-41.40	305.57	4.21	-37.19
COC(=O)C1=C(CN2CCC(C3=N[N-]N=N3)C2)ON=C1	REAL250004700413	0	33	-1.0	-41.62	274.31	0.68	-40.94
COC(=O)C1=C(CN2CCC(C3=NN=N[N-]3)C2)ON=C1	REAL250004700413	1	33	-1.0	-41.60	274.37	0.69	-40.91
N#CC1=CC=CC([N+](=O)[O-])=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700420	0	34	-1.0	-50.12	291.66	3.97	-46.15
N#CC1=CC=CC([N+](=O)[O-])=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700420	1	34	-1.0	-50.14	291.72	3.98	-46.16
ClC1=CN(CCN2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004700421	1	31	-1.0	-36.72	274.45	1.64	-35.08
ClC1=CN(CCN2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700421	1	31	-1.0	-36.74	274.52	1.65	-35.09
CC(CN1CCC(C2=N[N-]N=N2)C1)S(C)(=O)=O	REAL250004700426	0	33	-1.0	-47.86	274.34	-0.89	-48.75
CC(CN1CCC(C2=NN=N[N-]2)C1)S(C)(=O)=O	REAL250004700426	1	33	-1.0	-47.85	274.42	-0.87	-48.72
COC1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700431	0	31	-1.0	-40.93	263.90	-1.16	-42.09
COC1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700431	1	31	-1.0	-40.98	263.97	-1.16	-42.14
CCOC(=O)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700435	0	35	-1.0	-40.03	305.84	-0.44	-40.47
CCOC(=O)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700435	1	35	-1.0	-40.04	305.90	-0.43	-40.47
CC1=C(C)SC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700438	1	33	-1.0	-39.43	283.91	1.57	-37.86
CC1=C(C)SC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700438	1	33	-1.0	-39.43	283.98	1.59	-37.84
CC1=CC(CN2CCC(C3=N[N-]N=N3)C2)=CC(Cl)=N1	REAL250004700439	1	33	-1.0	-42.10	288.92	2.39	-39.71
CC1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004700439	1	33	-1.0	-42.13	288.99	2.39	-39.74
CC1=CC(CN2CCC(C3=N[N-]N=N3)C2)=CC(Cl)=N1	REAL250004700440	1	33	-1.0	-42.10	288.92	2.39	-39.71
CC1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CC(Cl)=N1	REAL250004700440	1	33	-1.0	-42.13	288.99	2.39	-39.74
COC(=O)C1=CC(CN2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700443	1	34	-1.0	-39.90	301.92	2.74	-37.16
COC(=O)C1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700443	1	34	-1.0	-39.95	301.99	2.75	-37.20
CS(=O)(=O)C1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700447	0	34	-1.0	-54.03	293.37	-1.60	-55.63
CS(=O)(=O)C1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700447	1	34	-1.0	-54.03	293.43	-1.59	-55.62
FC(F)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700453	0	29	-1.0	-40.81	261.12	-0.94	-41.75
FC(F)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700453	1	29	-1.0	-40.83	261.19	-0.93	-41.76
C1=CC=C2C(=C1)SN=C2CN1CCC(C2=N[N-]N=N2)C1	REAL250004700454	1	33	-1.0	-42.95	277.89	2.54	-40.41
C1=CC=C2C(=C1)SN=C2CN1CCC(C2=NN=N[N-]2)C1	REAL250004700454	1	33	-1.0	-42.97	277.95	2.56	-40.41
COC1=NSC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700455	1	31	-1.0	-36.97	273.63	-1.04	-38.01
COC1=NSC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700455	1	31	-1.0	-36.98	273.69	-1.02	-38.00
N#CC(C1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700457	0	32	-1.0	-38.47	268.10	3.52	-34.95
N#CC(C1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700457	1	32	-1.0	-38.43	268.17	3.53	-34.90
O=C(CN1CCC(C2=NN=N[N-]2)C1)NC1=CN=CC=N1	REAL250004700458	0	33	-1.0	-44.46	280.78	-0.39	-44.85
O=C(CN1CCC(C2=N[N-]N=N2)C1)NC1=CN=CC=N1	REAL250004700458	1	33	-1.0	-44.42	280.71	-0.40	-44.82
C1=CC=C2SC(CN3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004700460	1	33	-1.0	-40.97	288.62	2.52	-38.45
C1=CC=C2SC(CN3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700460	1	33	-1.0	-40.98	288.69	2.54	-38.44
ClC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004700461	0	30	-1.0	-37.12	267.88	1.66	-35.46
ClC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700461	1	30	-1.0	-37.12	267.94	1.68	-35.44
CN1N=C(C2CC2)N=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700464	0	37	-1.0	-41.14	305.50	2.92	-38.22
CN1N=C(C2CC2)N=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700464	1	37	-1.0	-41.13	305.58	2.92	-38.21
COC1=NSC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700467	1	31	-1.0	-36.97	273.63	-1.04	-38.01
COC1=NSC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700467	1	31	-1.0	-36.98	273.69	-1.02	-38.00
CC(C)(C)N1N=NC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700472	0	38	-1.0	-44.61	303.50	0.22	-44.39
CC(C)(C)N1N=NC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700472	1	38	-1.0	-44.61	303.57	0.23	-44.38
CCN1CC(CN2CCC(C3=NN=N[N-]3)C2)OC1=O	REAL250004700475	1	36	-1.0	-45.60	293.34	0.97	-44.63
CS(C)(=O)=NC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700480	0	33	-1.0	-59.36	279.83	-2.46	-61.82
CS(C)(=O)=NC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700480	1	33	-1.0	-59.37	279.89	-2.45	-61.82
C1=C2CCCN2N=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700481	0	35	-1.0	-43.97	275.90	1.17	-42.80
C1=C2CCCN2N=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700481	1	35	-1.0	-44.00	275.96	1.18	-42.82
O=[N+]([O-])C1=CC=C([O-])C=C1C[N@@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700482	0	34	-1.0	-53.15	284.02	4.22	-48.93
O=[N+]([O-])C1=CC=C([O-])C=C1C[N@H+]1CCC(C2=NN=N[N-]2)C1	REAL250004700482	1	34	-1.0	-53.69	286.99	4.15	-49.54
C1=C2CCCCN2N=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700487	0	38	-1.0	-42.99	293.91	2.01	-40.98
C1=C2CCCCN2N=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700487	1	38	-1.0	-42.99	293.98	2.02	-40.97
N#CC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C([N+](=O)[O-])=C1	REAL250004700488	1	34	-1.0	-49.26	297.85	4.96	-44.30
N#CC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C([N+](=O)[O-])=C1	REAL250004700488	1	34	-1.0	-49.27	297.92	4.96	-44.31
CC(C)(C)N1C=C(CN2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004700495	0	39	-1.0	-41.76	313.61	1.49	-40.27
CC(C)(C)N1C=C(CN2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004700495	1	39	-1.0	-41.77	313.67	1.50	-40.27
CC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C(Cl)=N1	REAL250004700499	1	33	-1.0	-43.12	287.58	2.51	-40.61
CC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C(Cl)=N1	REAL250004700499	1	33	-1.0	-43.14	287.65	2.52	-40.62
COC(=O)C1=CC(CN2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700501	1	34	-1.0	-39.90	301.92	2.74	-37.16
COC(=O)C1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700501	1	34	-1.0	-39.95	301.99	2.75	-37.20
CCC1=NN=C(C(C)N2CCC(C3=N[N-]N=N3)C2)N1	REAL250004700509	0	36	-1.0	-51.63	291.57	1.53	-50.10
CCC1=NN=C(C(C)N2CCC(C3=NN=N[N-]3)C2)N1	REAL250004700509	1	36	-1.0	-51.66	291.64	1.53	-50.13
CCOC(=O)C=CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700511	0	34	-1.0	-41.78	285.44	2.27	-39.51
CCOC(=O)C=CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700511	1	34	-1.0	-41.79	285.51	2.29	-39.50
O=S1(=O)CCCC1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700512	0	34	-1.0	-46.81	278.72	-0.25	-47.06
O=S1(=O)CCCC1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700512	1	34	-1.0	-46.76	278.79	-0.24	-47.00
CCN1CCC(N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004700513	1	35	-1.0	-41.26	279.15	1.05	-40.21
CCN1CCC(N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700513	1	35	-1.0	-41.28	279.22	1.07	-40.21
ClC1=CN=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700518	1	30	-1.0	-38.33	265.89	1.87	-36.46
ClC1=CN=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700518	1	30	-1.0	-38.39	265.97	1.88	-36.51
CCNC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700519	0	35	-1.0	-39.76	291.99	0.78	-38.98
CCNC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700519	1	35	-1.0	-39.79	292.07	0.80	-38.99
C1=C(CN2CCC(C3=N[N-]N=N3)C2)ON=C1C1CC1	REAL250004700521	0	34	-1.0	-37.46	283.36	2.71	-34.75
C1=C(CN2CCC(C3=NN=N[N-]3)C2)ON=C1C1CC1	REAL250004700521	1	34	-1.0	-37.47	283.42	2.73	-34.74
FC(F)(Br)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700523	0	24	-1.0	-38.14	225.46	0.88	-37.26
FC(F)(Br)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700523	1	24	-1.0	-38.17	225.53	0.89	-37.28
CN1N=C(CN2CCC(C3=N[N-]N=N3)C2)C=C1Cl	REAL250004700524	0	31	-1.0	-40.07	268.39	0.71	-39.36
CN1N=C(CN2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700524	1	31	-1.0	-40.08	268.45	0.73	-39.35
CS(=O)(=O)C1=CC(CN2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004700527	0	34	-1.0	-47.30	299.98	-1.18	-48.48
CS(=O)(=O)C1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700527	1	34	-1.0	-47.34	300.05	-1.17	-48.51
FC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)C=C1Cl	REAL250004700530	1	31	-1.0	-41.01	269.31	3.18	-37.83
FC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)C=C1Cl	REAL250004700530	1	31	-1.0	-41.03	269.39	3.20	-37.83
FC(F)(F)C1=NC=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700531	0	33	-1.0	-47.58	282.47	3.36	-44.22
FC(F)(F)C1=NC=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700531	1	33	-1.0	-47.60	282.54	3.38	-44.22
CC1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=C1[N+](=O)[O-]	REAL250004700532	0	32	-1.0	-42.47	272.39	1.28	-41.19
CC1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=C1[N+](=O)[O-]	REAL250004700532	1	32	-1.0	-42.48	272.46	1.29	-41.19
ClC1=CN=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700534	1	30	-1.0	-38.33	265.89	1.87	-36.46
ClC1=CN=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700534	1	30	-1.0	-38.39	265.97	1.88	-36.51
O=[N+]([O-])C1=CC(F)=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700536	1	33	-1.0	-46.80	283.48	4.64	-42.16
O=[N+]([O-])C1=CC(F)=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700536	1	33	-1.0	-46.84	283.55	4.64	-42.20
CC1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700537	0	29	-1.0	-45.00	249.82	-0.49	-45.49
CC1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700537	1	29	-1.0	-45.03	249.89	-0.48	-45.51
ClC1=CC=CC=C1C#CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700539	0	33	-1.0	-41.79	298.78	4.93	-36.86
ClC1=CC=CC=C1C#CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700539	1	33	-1.0	-41.78	298.85	4.95	-36.83
ClC1=CC=C(C#CCN2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700540	0	33	-1.0	-37.99	299.98	5.12	-32.87
ClC1=CC=C(C#CCN2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700540	1	33	-1.0	-38.02	300.05	5.14	-32.88
ClC1=CC=CC(C#CCN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700542	0	33	-1.0	-39.32	299.99	5.12	-34.20
ClC1=CC=CC(C#CCN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700542	1	33	-1.0	-39.35	300.06	5.13	-34.22
ClC1=CC=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700543	0	30	-1.0	-40.25	265.20	1.88	-38.37
ClC1=CC=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700543	1	30	-1.0	-40.28	265.27	1.88	-38.40
ClC1=CC=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700544	0	30	-1.0	-40.25	265.20	1.88	-38.37
ClC1=CC=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700544	1	30	-1.0	-40.28	265.27	1.88	-38.40
CNS(=O)(=O)CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700547	0	32	-1.0	-46.58	272.52	-3.83	-50.41
CNS(=O)(=O)CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700547	1	32	-1.0	-46.60	272.58	-3.81	-50.41
FC1=CN2C(CN3CCC(C4=N[N-]N=N4)C3)=CN=C2C=C1	REAL250004700551	1	34	-1.0	-39.33	290.04	3.54	-35.79
FC1=CN2C(CN3CCC(C4=NN=N[N-]4)C3)=CN=C2C=C1	REAL250004700551	1	34	-1.0	-39.32	290.11	3.55	-35.77
CC(C)(C)OC(=O)C(C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700552	0	43	-1.0	-44.42	331.18	4.52	-39.90
CC(C)(C)OC(=O)C(C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700552	1	43	-1.0	-44.47	331.25	4.53	-39.94
C1=C(CN2CCC(C3=N[N-]N=N3)C2)N=C(C2=CC=CC=N2)O1	REAL250004700554	1	36	-1.0	-50.35	308.29	-0.22	-50.57
C1=C(CN2CCC(C3=NN=N[N-]3)C2)N=C(C2=CC=CC=N2)O1	REAL250004700554	1	36	-1.0	-50.34	308.36	-0.22	-50.56
C1=C(CN2CCC(C3=N[N-]N=N3)C2)N=C(C2CC2)O1	REAL250004700555	0	34	-1.0	-42.44	278.21	-0.13	-42.57
C1=C(CN2CCC(C3=NN=N[N-]3)C2)N=C(C2CC2)O1	REAL250004700555	1	34	-1.0	-42.45	278.28	-0.12	-42.57
CCC1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700557	0	32	-1.0	-40.96	279.70	0.63	-40.33
CCC1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700557	1	32	-1.0	-40.97	279.77	0.64	-40.33
CC(C)(C)CNC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700558	0	40	-1.0	-43.99	309.53	0.73	-43.26
CC(C)(C)CNC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700558	1	40	-1.0	-44.04	309.60	0.75	-43.29
C(C1=NOC(C2CCC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700560	0	36	-1.0	-41.68	289.81	0.24	-41.44
C(C1=NOC(C2CCC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700560	1	36	-1.0	-41.67	289.88	0.26	-41.41
OC1=CC=C(Cl)C(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700561	1	32	-1.0	-38.60	267.96	-0.00	-38.60
OC1=CC=C(Cl)C(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700561	1	32	-1.0	-38.61	268.03	0.01	-38.60
ClC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004700564	0	29	-1.0	-39.37	262.99	0.54	-38.83
ClC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004700564	1	29	-1.0	-39.36	263.05	0.55	-38.81
COC(=O)C1=CN=C(CN2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004700566	1	35	-1.0	-38.86	301.78	-0.10	-38.96
COC(=O)C1=CN=C(CN2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700566	1	35	-1.0	-38.90	301.85	-0.08	-38.98
C(C1=NN=C(C2CC2)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700567	0	33	-1.0	-41.23	289.53	1.48	-39.75
C(C1=NN=C(C2CC2)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700567	1	33	-1.0	-41.25	289.59	1.50	-39.75
CC(C)C1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700568	0	35	-1.0	-40.05	299.96	1.42	-38.63
CC(C)C1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700568	1	35	-1.0	-40.05	300.04	1.42	-38.63
COC(=O)C1=COC(C(C)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700569	0	36	-1.0	-42.76	299.49	-1.29	-44.05
COC(=O)C1=COC(C(C)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700569	1	36	-1.0	-42.75	299.57	-1.28	-44.03
CC(C)C1=NSC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700573	0	35	-1.0	-38.32	300.05	1.70	-36.62
CC(C)C1=NSC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700573	1	35	-1.0	-38.35	300.12	1.70	-36.65
O=C1C(N2CCC(C3=N[N-]N=N3)C2)CCN1C1CCC1	REAL250004700574	1	39	-1.0	-41.15	299.81	2.17	-38.98
O=C1C(N2CCC(C3=NN=N[N-]3)C2)CCN1C1CCC1	REAL250004700574	1	39	-1.0	-41.14	299.88	2.18	-38.96
O=C(CN1CCC(C2=N[N-]N=N2)C1)NC1=CC=CC=N1	REAL250004700575	0	34	-1.0	-50.37	282.23	1.09	-49.28
O=C(CN1CCC(C2=NN=N[N-]2)C1)NC1=CC=CC=N1	REAL250004700575	1	34	-1.0	-50.41	282.30	1.11	-49.30
CC1=CC=C(CN2CCC(C3=N[N-]N=N3)C2)N=C1Cl	REAL250004700578	1	33	-1.0	-39.10	279.21	2.21	-36.89
CC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)N=C1Cl	REAL250004700578	1	33	-1.0	-39.08	279.28	2.22	-36.86
C(C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1)C1CC1	REAL250004700582	0	36	-1.0	-44.71	295.10	0.92	-43.79
C(C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1)C1CC1	REAL250004700582	1	36	-1.0	-44.70	295.17	0.93	-43.77
C(C1=NC(C2CCC2)=NO1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700588	0	36	-1.0	-37.62	296.63	0.61	-37.01
C(C1=NC(C2CCC2)=NO1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700588	1	36	-1.0	-37.63	296.69	0.62	-37.01
CCOC(=O)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700592	0	36	-1.0	-41.69	309.92	2.34	-39.35
CCOC(=O)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700592	1	36	-1.0	-41.67	309.99	2.34	-39.33
CC(C)(C)OC(=O)C=CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700593	0	40	-1.0	-41.56	318.46	3.38	-38.18
CC(C)(C)OC(=O)C=CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700593	1	40	-1.0	-41.59	318.53	3.40	-38.19
ClC1=CN=CC(Cl)=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700599	0	30	-1.0	-36.48	274.83	2.21	-34.27
ClC1=CN=CC(Cl)=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700599	1	30	-1.0	-36.46	274.90	2.22	-34.24
C=CCC(C(=O)OC)N1CCC(C2=N[N-]N=N2)C1	REAL250004700602	0	34	-1.0	-40.59	273.34	1.95	-38.64
C=CCC(C(=O)OC)N1CCC(C2=NN=N[N-]2)C1	REAL250004700602	1	34	-1.0	-40.55	273.42	1.96	-38.59
O=C1NC=CN2C(CN3CCC(C4=N[N-]N=N4)C3)=NN=C12	REAL250004700603	0	33	-1.0	-54.52	275.32	-0.09	-54.61
O=C1NC=CN2C(CN3CCC(C4=NN=N[N-]4)C3)=NN=C12	REAL250004700603	1	33	-1.0	-54.55	275.39	-0.07	-54.62
ClC1=NC=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700604	0	27	-1.0	-36.24	257.93	0.77	-35.47
ClC1=NC=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700604	1	27	-1.0	-36.23	258.00	0.79	-35.44
O=C(CN1CCC(C2=N[N-]N=N2)C1)NCC(F)(F)F	REAL250004700614	0	31	-1.0	-43.14	271.47	-1.04	-44.18
O=C(CN1CCC(C2=NN=N[N-]2)C1)NCC(F)(F)F	REAL250004700614	1	31	-1.0	-43.10	271.53	-1.02	-44.12
O=[N+]([O-])C1=CC=C(F)C=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700617	0	33	-1.0	-38.87	283.85	4.53	-34.34
O=[N+]([O-])C1=CC=C(F)C=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700617	1	33	-1.0	-38.88	283.92	4.55	-34.33
COC1=NSC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700619	0	31	-1.0	-38.41	272.80	-1.12	-39.53
COC1=NSC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700619	1	31	-1.0	-38.41	272.88	-1.10	-39.51
ClC1=C(CN2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004700623	0	27	-1.0	-39.46	251.62	0.43	-39.03
ClC1=C(CN2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004700623	1	27	-1.0	-39.49	251.69	0.44	-39.05
FC(F)(F)C1=COC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700624	0	31	-1.0	-39.11	277.47	2.46	-36.65
FC(F)(F)C1=COC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700624	1	31	-1.0	-39.17	277.55	2.46	-36.71
C(C1=NC2=C(CCCC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700630	0	37	-1.0	-44.82	289.33	0.60	-44.22
C(C1=NC2=C(CCCC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700630	1	37	-1.0	-44.83	289.40	0.62	-44.21
FC(F)CN1C=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700632	0	34	-1.0	-40.76	290.21	3.16	-37.60
FC(F)CN1C=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700632	1	34	-1.0	-40.75	290.29	3.17	-37.58
O=S(CCN1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004700635	0	29	-1.0	-44.34	268.41	-0.87	-45.21
O=S(CCN1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700635	1	29	-1.0	-44.36	268.47	-0.86	-45.22
C1=CC=C2NC(CN3CCC(C4=N[N-]N=N4)C3)=NC2=C1	REAL250004700639	0	34	-1.0	-40.45	283.37	1.73	-38.72
C1=CC=C2NC(CN3CCC(C4=NN=N[N-]4)C3)=NC2=C1	REAL250004700639	1	34	-1.0	-40.48	283.43	1.74	-38.74
N#CC1=CC(Cl)=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700641	1	32	-1.0	-41.28	293.04	4.00	-37.28
N#CC1=CC(Cl)=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700641	1	32	-1.0	-41.30	293.10	4.01	-37.29
ClC1=CC=NC(CN2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004700644	0	30	-1.0	-41.01	279.18	2.10	-38.91
ClC1=CC=NC(CN2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004700644	1	30	-1.0	-41.03	279.25	2.12	-38.91
FC(F)(F)SCCN1CCC(C2=NN=N[N-]2)C1	REAL250004700647	1	28	-1.0	-37.92	258.95	1.79	-36.13
FC1=CC=C(C(F)(F)CN2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004700650	0	34	-1.0	-40.26	288.96	3.82	-36.44
FC1=CC=C(C(F)(F)CN2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004700650	1	34	-1.0	-40.28	289.03	3.83	-36.45
N#CC1=CC(CN2CCC(C3=N[N-]N=N3)C2)=C(F)C=C1F	REAL250004700651	0	32	-1.0	-40.92	288.88	3.70	-37.22
N#CC1=CC(CN2CCC(C3=NN=N[N-]3)C2)=C(F)C=C1F	REAL250004700651	1	32	-1.0	-40.96	288.95	3.71	-37.25
ClC1=CC=NC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700653	0	30	-1.0	-38.37	260.26	1.52	-36.85
ClC1=CC=NC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700653	1	30	-1.0	-38.34	260.32	1.54	-36.80
FC(F)(F)C1CCC(CN2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700654	1	35	-1.0	-39.70	292.15	1.48	-38.22
O=[N+]([O-])C1=NC=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700655	0	32	-1.0	-52.79	273.11	3.80	-48.99
O=[N+]([O-])C1=NC=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700655	1	32	-1.0	-52.83	273.18	3.81	-49.02
CC1=CC=C(F)C(CN2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004700658	1	34	-1.0	-38.35	274.68	3.21	-35.14
CC1=CC=C(F)C(CN2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700658	1	34	-1.0	-38.40	274.75	3.23	-35.17
CON1CCC(N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004700665	0	33	-1.0	-41.27	270.95	0.23	-41.04
CON1CCC(N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004700665	1	33	-1.0	-41.27	271.02	0.24	-41.03
CCC(C)C(C(=O)OC)N1CCC(C2=N[N-]N=N2)C1	REAL250004700667	1	39	-1.0	-42.29	292.79	3.19	-39.10
CCC(C)C(C(=O)OC)N1CCC(C2=NN=N[N-]2)C1	REAL250004700667	1	39	-1.0	-42.28	292.87	3.20	-39.08
O=S(CCN1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004700668	0	29	-1.0	-44.34	268.41	-0.87	-45.21
O=S(CCN1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004700668	1	29	-1.0	-44.36	268.47	-0.86	-45.22
N#CC1=CN=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700669	1	31	-1.0	-40.82	270.00	1.77	-39.05
N#CC1=CN=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700669	1	31	-1.0	-40.80	270.08	1.78	-39.02
COC1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)S1	REAL250004700670	0	30	-1.0	-44.68	261.18	-2.97	-47.65
COC1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)S1	REAL250004700670	1	30	-1.0	-44.68	261.25	-2.95	-47.63
COC(=O)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700671	0	33	-1.0	-41.86	288.06	1.41	-40.45
COC(=O)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700671	1	33	-1.0	-41.87	288.13	1.42	-40.45
COC(=O)C1=CN=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700675	1	36	-1.0	-42.58	304.10	2.02	-40.56
COC(=O)C1=CN=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700675	1	36	-1.0	-42.58	304.17	2.02	-40.56
CC1=C(C(C)N2CCC(C3=NN=N[N-]3)C2)SN=N1	REAL250004700681	1	32	-1.0	-38.47	272.11	0.97	-37.50
CC(C)(C)C1=COC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700682	0	39	-1.0	-39.50	314.58	0.45	-39.05
CC(C)(C)C1=COC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700682	1	39	-1.0	-39.49	314.65	0.46	-39.03
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700683	0	35	-1.0	-53.83	307.51	-0.10	-53.93
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700683	1	35	-1.0	-53.80	307.58	-0.09	-53.89
O=C(CN1CCC(C2=NN=N[N-]2)C1)NC1=CC=CN=N1	REAL250004700684	0	33	-1.0	-50.15	280.96	0.18	-49.97
O=C(CN1CCC(C2=N[N-]N=N2)C1)NC1=CC=CN=N1	REAL250004700684	1	33	-1.0	-50.12	280.88	0.17	-49.95
CC1(C)CN(C(=O)CN2CCC(C3=N[N-]N=N3)C2)CCO1	REAL250004700690	0	42	-1.0	-43.47	320.53	1.09	-42.38
CC1(C)CN(C(=O)CN2CCC(C3=NN=N[N-]3)C2)CCO1	REAL250004700690	1	42	-1.0	-43.50	320.60	1.09	-42.41
N#CC1=CC(F)=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700691	1	32	-1.0	-39.64	281.55	3.63	-36.01
CC(C)(C)C1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004700695	0	39	-1.0	-39.45	315.96	0.29	-39.16
CC(C)(C)C1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700695	1	39	-1.0	-39.45	316.03	0.30	-39.15
C(C1=NOC2=C1COCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004700697	0	35	-1.0	-39.59	282.52	0.55	-39.04
C(C1=NOC2=C1COCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004700697	1	35	-1.0	-39.60	282.59	0.56	-39.04
CC(C)OCC1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700698	0	39	-1.0	-40.58	323.88	-0.43	-41.01
CC(C)OCC1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700698	1	39	-1.0	-40.60	323.95	-0.42	-41.02
FC(F)(F)C1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700701	0	33	-1.0	-47.70	291.59	2.39	-45.31
FC(F)(F)C1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700701	1	33	-1.0	-47.74	291.65	2.41	-45.33
COC(=O)C1=CC=NC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700702	1	36	-1.0	-42.16	298.64	1.69	-40.47
COC(=O)C1=CC=NC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700702	1	36	-1.0	-42.21	298.70	1.71	-40.50
CN1N=NC(CN2CCC(C3=N[N-]N=N3)C2)=C1C(F)F	REAL250004700703	0	33	-1.0	-42.95	280.15	0.10	-42.85
CN1N=NC(CN2CCC(C3=NN=N[N-]3)C2)=C1C(F)F	REAL250004700703	1	33	-1.0	-43.00	280.21	0.11	-42.89
C1=NN(C2CCCC2)C(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700704	1	41	-1.0	-43.48	307.93	3.01	-40.47
O=C(CN1CCC(C2=N[N-]N=N2)C1)C1CCCCO1	REAL250004700705	0	37	-1.0	-41.00	292.71	2.31	-38.69
O=C(CN1CCC(C2=NN=N[N-]2)C1)C1CCCCO1	REAL250004700705	1	37	-1.0	-41.02	292.77	2.32	-38.70
FC(F)CN1N=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700708	0	34	-1.0	-41.76	287.04	3.46	-38.30
FC(F)CN1N=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700708	1	34	-1.0	-41.80	287.12	3.46	-38.34
CC(C1=CC=C(Cl)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700710	1	33	-1.0	-41.41	273.30	1.68	-39.73
CC(C1=CC=C(Cl)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700710	1	33	-1.0	-41.45	273.37	1.70	-39.75
FC(F)(F)C1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700717	0	33	-1.0	-47.70	291.59	2.39	-45.31
FC(F)(F)C1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700717	1	33	-1.0	-47.74	291.65	2.41	-45.33
CC(C(=O)N1CCC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700718	1	35	-1.0	-51.15	282.27	0.91	-50.24
CC(C)C1=CN=C(CN2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700724	0	36	-1.0	-39.30	296.72	0.06	-39.24
CC(C)C1=CN=C(CN2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700724	1	36	-1.0	-39.26	296.79	0.08	-39.18
FC1=CN=CC(F)=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700732	0	30	-1.0	-37.43	256.98	1.44	-35.99
FC1=CN=CC(F)=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700732	1	30	-1.0	-37.41	257.05	1.45	-35.96
C(C1=C2COCCC2=NN1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700733	1	36	-1.0	-38.67	281.46	-0.94	-39.61
C(C1=C2COCCC2=NN1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700733	1	36	-1.0	-38.67	281.53	-0.93	-39.60
COC1=CC(C)=NC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700734	0	36	-1.0	-42.59	298.58	-0.78	-43.37
COC1=CC(C)=NC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700734	1	36	-1.0	-42.59	298.65	-0.76	-43.35
CCOC(=O)C=CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700736	0	34	-1.0	-41.78	285.44	2.27	-39.51
CCOC(=O)C=CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700736	1	34	-1.0	-41.79	285.51	2.29	-39.50
FC1=C2N=C(CN3CCC(C4=N[N-]N=N4)C3)OC2=CC=C1	REAL250004700743	0	33	-1.0	-49.33	278.93	0.32	-49.01
FC1=C2N=C(CN3CCC(C4=NN=N[N-]4)C3)OC2=CC=C1	REAL250004700743	1	33	-1.0	-49.30	279.00	0.33	-48.97
CCOCC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700748	0	37	-1.0	-40.13	318.57	0.76	-39.37
CCOCC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700748	1	37	-1.0	-40.14	318.63	0.77	-39.37
O=C(NCCN1CCC(C2=NN=N[N-]2)C1)C1CC1	REAL250004700749	1	35	-1.0	-42.88	285.70	-0.01	-42.89
CC(C1=NC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700750	1	30	-1.0	-38.90	259.81	0.83	-38.07
CC(C1=NC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700750	1	30	-1.0	-38.89	259.88	0.84	-38.05
FC(F)(F)C1=CNC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700753	0	31	-1.0	-45.52	277.30	0.92	-44.60
FC(F)(F)C1=CNC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700753	1	31	-1.0	-45.53	277.38	0.92	-44.61
O=[N+]([O-])C1=CC=C(F)C(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700756	0	33	-1.0	-39.19	290.74	3.88	-35.31
O=[N+]([O-])C1=CC=C(F)C(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700756	1	33	-1.0	-39.22	290.82	3.89	-35.33
C1=NC(CN2CCC(C3=N[N-]N=N3)C2)=C(C2CCC2)O1	REAL250004700757	0	37	-1.0	-39.28	293.71	0.22	-39.06
C1=NC(CN2CCC(C3=NN=N[N-]3)C2)=C(C2CCC2)O1	REAL250004700757	1	37	-1.0	-39.28	293.77	0.23	-39.05
N#CC1=CC=C(CN2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004700762	1	31	-1.0	-38.91	272.06	1.59	-37.32
C(C1=NC2=C(CCCC2)N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700763	0	38	-1.0	-43.33	292.97	1.67	-41.66
C(C1=NC2=C(CCCC2)N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700763	1	38	-1.0	-43.37	293.03	1.69	-41.68
C(#CC1=CC=CS1)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700764	0	30	-1.0	-40.85	273.44	3.56	-37.29
C(#CC1=CC=CS1)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700764	1	30	-1.0	-40.84	273.51	3.57	-37.27
COC1=NSC(OC)=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700766	0	35	-1.0	-42.97	299.08	-1.67	-44.64
COC1=NSC(OC)=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700766	1	35	-1.0	-42.98	299.14	-1.65	-44.63
ClC1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700770	1	30	-1.0	-39.47	260.29	1.44	-38.03
ClC1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700770	1	30	-1.0	-39.48	260.35	1.46	-38.02
COC(C)(C)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700773	0	39	-1.0	-40.94	315.28	-1.19	-42.13
COC(C)(C)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700773	1	39	-1.0	-40.97	315.36	-1.19	-42.16
CC1=CC(Cl)=NC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700774	1	33	-1.0	-38.69	289.53	2.27	-36.42
CC1=CC(Cl)=NC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700774	1	33	-1.0	-38.70	289.60	2.28	-36.42
C(#CC1CCCCC1)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700781	0	39	-1.0	-39.25	307.30	4.75	-34.50
C(#CC1CCCCC1)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700781	1	39	-1.0	-39.26	307.36	4.77	-34.49
C(C1=NOC(N2CCCC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700784	0	38	-1.0	-39.84	307.20	-1.33	-41.17
C(C1=NOC(N2CCCC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700784	1	38	-1.0	-39.84	307.27	-1.32	-41.16
CC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700792	0	30	-1.0	-38.68	263.03	0.75	-37.93
CC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700792	1	30	-1.0	-38.71	263.10	0.76	-37.95
O=S1(=O)CCC(CN2CCC(C3=N[N-]N=N3)C2)C1	REAL250004700795	1	34	-1.0	-44.84	279.98	-1.11	-45.95
O=S1(=O)CCC(CN2CCC(C3=NN=N[N-]3)C2)C1	REAL250004700795	1	34	-1.0	-44.81	280.05	-1.10	-45.91
CC(C)(C)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700796	0	39	-1.0	-41.14	313.55	3.31	-37.83
CC(C)(C)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700796	1	39	-1.0	-41.16	313.62	3.32	-37.84
COC(=O)C1=C(CN2CCC(C3=N[N-]N=N3)C2)OC=C1	REAL250004700799	0	34	-1.0	-41.95	291.62	1.87	-40.08
COC(=O)C1=C(CN2CCC(C3=NN=N[N-]3)C2)OC=C1	REAL250004700799	1	34	-1.0	-41.98	291.69	1.89	-40.09
FC1=CC=CN2C=C(CN3CCC(C4=N[N-]N=N4)C3)N=C12	REAL250004700801	0	34	-1.0	-46.40	290.17	3.60	-42.80
FC1=CC=CN2C=C(CN3CCC(C4=NN=N[N-]4)C3)N=C12	REAL250004700801	1	34	-1.0	-46.44	290.23	3.62	-42.82
CC(C1=NC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700806	1	30	-1.0	-38.90	259.81	0.83	-38.07
CC(C1=NC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700806	1	30	-1.0	-38.89	259.88	0.84	-38.05
FCCN1C=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700807	0	34	-1.0	-40.00	280.49	1.53	-38.47
FCCN1C=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700807	1	34	-1.0	-40.01	280.57	1.55	-38.46
COC(=O)C1=NN(C)C(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700821	0	37	-1.0	-41.82	313.46	1.33	-40.49
COC(=O)C1=NN(C)C(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700821	1	37	-1.0	-41.82	313.52	1.34	-40.48
BrC1=CCCCC1N1CCC(C2=N[N-]N=N2)C1	REAL250004700824	0	32	-1.0	-38.43	262.03	3.31	-35.12
BrC1=CCCCC1N1CCC(C2=NN=N[N-]2)C1	REAL250004700824	1	32	-1.0	-38.43	262.10	3.32	-35.11
C(C1=NC2=C(CCCC2)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700830	1	37	-1.0	-39.55	305.52	2.81	-36.74
C(C1=NC2=C(CCCC2)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700830	1	37	-1.0	-39.55	305.59	2.83	-36.72
CCCN1C=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700837	0	37	-1.0	-40.60	295.41	2.15	-38.45
CCCN1C=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700837	1	37	-1.0	-40.60	295.48	2.16	-38.44
CC(C)(C)C1=NC=C(CN2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004700841	1	41	-1.0	-40.98	324.39	2.78	-38.20
C1=NC(C2CC2)=NC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700842	1	36	-1.0	-39.84	293.98	2.60	-37.24
COCC1=NOC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700843	1	34	-1.0	-44.57	272.50	-0.59	-45.16
COC1=CC=CC(C(F)CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700845	1	38	-1.0	-38.80	308.82	3.26	-35.54
COC1=CC=CC(C(F)CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700845	1	38	-1.0	-38.80	308.89	3.28	-35.52
CCOC(=O)C1=NNC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700846	0	37	-1.0	-50.12	312.00	1.33	-48.79
CCOC(=O)C1=NNC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700846	1	37	-1.0	-50.09	312.07	1.33	-48.76
FC(F)C1=C(CN2CCC(C3=N[N-]N=N3)C2)N=CO1	REAL250004700847	0	30	-1.0	-40.86	250.84	-1.77	-42.63
FC(F)C1=C(CN2CCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004700847	1	30	-1.0	-40.83	250.91	-1.75	-42.58
C(C1=NC2=C(COCC2)S1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700849	0	35	-1.0	-39.78	295.86	0.61	-39.17
C(C1=NC2=C(COCC2)S1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700849	1	35	-1.0	-39.74	295.93	0.61	-39.13
COCC1=NN=C(CN2CCC(C3=N[N-]N=N3)C2)O1	REAL250004700854	0	33	-1.0	-41.14	282.81	-4.92	-46.06
COCC1=NN=C(CN2CCC(C3=NN=N[N-]3)C2)O1	REAL250004700854	1	33	-1.0	-41.15	282.88	-4.91	-46.06
C1=C(CN2CCC(C3=N[N-]N=N3)C2)N=NN1C1CC1	REAL250004700859	0	34	-1.0	-46.25	275.91	0.62	-45.63
C1=C(CN2CCC(C3=NN=N[N-]3)C2)N=NN1C1CC1	REAL250004700859	1	34	-1.0	-46.23	275.97	0.64	-45.59
CC1(C)CCCN1C(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700863	1	41	-1.0	-46.50	312.08	2.35	-44.15
CC1(C)CCCN1C(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700863	1	41	-1.0	-46.51	312.16	2.35	-44.16
BrC=CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700864	0	25	-1.0	-38.41	229.12	1.24	-37.17
BrC=CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700864	1	25	-1.0	-38.39	229.18	1.26	-37.13
CN(C(=O)CN1CCC(C2=N[N-]N=N2)C1)C1CCCC1	REAL250004700871	0	41	-1.0	-40.03	312.76	2.63	-37.40
CN(C(=O)CN1CCC(C2=NN=N[N-]2)C1)C1CCCC1	REAL250004700871	1	41	-1.0	-40.01	312.83	2.64	-37.37
FC(F)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700872	0	30	-1.0	-42.12	265.67	1.67	-40.45
FC(F)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700872	1	30	-1.0	-42.18	265.74	1.67	-40.51
O=C(CN1CCC(C2=N[N-]N=N2)C1)N1CCC2=CC=CC=C21	REAL250004700873	0	39	-1.0	-46.04	308.00	3.45	-42.59
O=C(CN1CCC(C2=NN=N[N-]2)C1)N1CCC2=CC=CC=C21	REAL250004700873	1	39	-1.0	-46.02	308.07	3.45	-42.57
FC(F)(F)C1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004700876	0	30	-1.0	-44.83	271.74	-1.33	-46.16
FC(F)(F)C1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700876	1	30	-1.0	-44.84	271.80	-1.31	-46.15
FC(F)C1=NC(CN2CCC(C3=N[N-]N=N3)C2)=CO1	REAL250004700877	0	30	-1.0	-43.85	259.91	-1.24	-45.09
FC(F)C1=NC(CN2CCC(C3=NN=N[N-]3)C2)=CO1	REAL250004700877	1	30	-1.0	-43.89	259.99	-1.22	-45.11
C(C1=NN=C(N2CCCC2)O1)N1CCC(C2=N[N-]N=N2)C1	REAL250004700881	0	38	-1.0	-39.98	307.67	-3.42	-43.40
C(C1=NN=C(N2CCCC2)O1)N1CCC(C2=NN=N[N-]2)C1	REAL250004700881	1	38	-1.0	-39.98	307.74	-3.40	-43.38
FC(F)(F)C1=C(CN2CCC(C3=N[N-]N=N3)C2)N=CO1	REAL250004700882	0	30	-1.0	-39.97	272.04	-1.12	-41.09
FC(F)(F)C1=C(CN2CCC(C3=NN=N[N-]3)C2)N=CO1	REAL250004700882	1	30	-1.0	-39.96	272.11	-1.10	-41.06
CC(C)(C)CNC(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700886	0	40	-1.0	-43.99	309.53	0.73	-43.26
CC(C)(C)CNC(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700886	1	40	-1.0	-44.04	309.60	0.75	-43.29
O=C(CN1CCC(C2=N[N-]N=N2)C1)N1CCOCC1	REAL250004700889	0	36	-1.0	-44.81	281.06	-0.80	-45.61
O=C(CN1CCC(C2=NN=N[N-]2)C1)N1CCOCC1	REAL250004700889	1	36	-1.0	-44.84	281.12	-0.78	-45.62
CC(F)(F)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700891	0	32	-1.0	-38.34	282.05	-0.47	-38.81
CC(F)(F)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700891	1	32	-1.0	-38.36	282.11	-0.46	-38.82
CNS(=O)(=O)CCN1CCC(C2=N[N-]N=N2)C1	REAL250004700894	0	32	-1.0	-46.58	272.52	-3.83	-50.41
CNS(=O)(=O)CCN1CCC(C2=NN=N[N-]2)C1	REAL250004700894	1	32	-1.0	-46.60	272.58	-3.81	-50.41
CC1=NC(Cl)=CC=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700898	1	33	-1.0	-41.01	285.19	2.21	-38.80
CC1=NC(Cl)=CC=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700898	1	33	-1.0	-41.04	285.25	2.22	-38.82
ClC1=CC(CN2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004700900	1	28	-1.0	-35.64	262.77	2.59	-33.05
ClC1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004700900	1	28	-1.0	-35.70	262.84	2.61	-33.09
CC1=CC(CN2CCC(C3=N[N-]N=N3)C2)=CN=C1Cl	REAL250004700902	1	33	-1.0	-40.41	277.33	1.81	-38.60
CC1=CC(CN2CCC(C3=NN=N[N-]3)C2)=CN=C1Cl	REAL250004700902	1	33	-1.0	-40.42	277.40	1.82	-38.60
CCN(CC)C(=O)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700914	1	37	-1.0	-44.72	290.21	1.51	-43.21
CCN(CC)C(=O)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700914	1	37	-1.0	-44.72	290.27	1.52	-43.20
CCC1=CSC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700917	0	33	-1.0	-41.35	276.69	1.44	-39.91
CCC1=CSC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700917	1	33	-1.0	-41.36	276.76	1.46	-39.90
CCOC(=O)C1=CON=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700918	0	36	-1.0	-41.11	297.52	1.38	-39.73
CCOC(=O)C1=CON=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700918	1	36	-1.0	-41.14	297.58	1.40	-39.74
COCC1=CC(CN2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004700922	0	34	-1.0	-43.34	286.95	0.46	-42.88
COCC1=CC(CN2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700922	1	34	-1.0	-43.34	287.02	0.46	-42.88
C(C1=NOC2=C1CCCCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004700924	0	40	-1.0	-44.86	296.98	3.14	-41.72
C(C1=NOC2=C1CCCCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004700924	1	40	-1.0	-44.86	297.05	3.16	-41.70
CC(C)=C(Br)CN1CCC(C2=N[N-]N=N2)C1	REAL250004700926	0	31	-1.0	-40.08	265.36	2.48	-37.60
CC(C)=C(Br)CN1CCC(C2=NN=N[N-]2)C1	REAL250004700926	1	31	-1.0	-40.11	265.42	2.49	-37.62
C1=C(CN2CCC(C3=N[N-]N=N3)C2)ON=C1C1CC1	REAL250004700939	0	34	-1.0	-37.46	283.36	2.71	-34.75
C1=C(CN2CCC(C3=NN=N[N-]3)C2)ON=C1C1CC1	REAL250004700939	1	34	-1.0	-37.47	283.42	2.73	-34.74
FC1=C(Cl)C=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004700943	0	31	-1.0	-37.10	284.31	3.68	-33.42
FC1=C(Cl)C=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700943	1	31	-1.0	-37.11	284.38	3.69	-33.42
CC1=NC(CN2CCC(C3=N[N-]N=N3)C2)=C(C)S1	REAL250004700945	1	33	-1.0	-38.87	283.74	1.79	-37.08
CC1=NC(CN2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004700945	1	33	-1.0	-38.92	283.82	1.80	-37.12
COCC1=NC=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700950	1	36	-1.0	-40.62	301.54	-0.07	-40.69
COCC1=NC=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700950	1	36	-1.0	-40.64	301.61	-0.06	-40.70
CC(C)C1=NOC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700952	0	35	-1.0	-39.50	290.40	-0.05	-39.55
CC(C)C1=NOC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700952	1	35	-1.0	-39.52	290.47	-0.04	-39.56
N#CC1=CC(F)=CC(C#CCN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700953	0	34	-1.0	-40.92	310.66	4.95	-35.97
N#CC1=CC(F)=CC(C#CCN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700953	1	34	-1.0	-40.91	310.72	4.96	-35.95
CC(C)C1=NNC(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700956	1	37	-1.0	-42.51	290.46	1.03	-41.48
O=C(CN1CCC(C2=N[N-]N=N2)C1)CC(F)(F)F	REAL250004700959	0	29	-1.0	-46.74	253.50	1.28	-45.46
O=C(CN1CCC(C2=NN=N[N-]2)C1)CC(F)(F)F	REAL250004700959	1	29	-1.0	-46.76	253.57	1.29	-45.47
OC(CN1CCC(C2=N[N-]N=N2)C1)C1=CC=CC(Cl)=N1	REAL250004700965	1	34	-1.0	-42.71	297.46	-0.87	-43.58
OC(CN1CCC(C2=NN=N[N-]2)C1)C1=CC=CC(Cl)=N1	REAL250004700965	1	34	-1.0	-42.69	297.54	-0.86	-43.55
O=[N+]([O-])C1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004700969	0	33	-1.0	-40.94	288.15	3.74	-37.20
O=[N+]([O-])C1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004700969	1	33	-1.0	-40.97	288.22	3.76	-37.21
CC(F)(F)C1=CC=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700971	1	36	-1.0	-39.83	297.70	2.95	-36.88
CC(F)(F)C1=CC=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700971	1	36	-1.0	-39.82	297.77	2.97	-36.85
C1=C(C2CCCC2)ON=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700972	0	40	-1.0	-40.21	312.08	3.62	-36.59
C1=C(C2CCCC2)ON=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700972	1	40	-1.0	-40.21	312.15	3.64	-36.57
C1=C(C2=CC=CC=C2)OC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700978	0	37	-1.0	-44.72	305.47	1.75	-42.97
C1=C(C2=CC=CC=C2)OC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700978	1	37	-1.0	-44.72	305.54	1.76	-42.96
CC(C)(C)[C@@H]1C[C@H](N2CCC(C3=NN=N[N-]3)C2)C(=O)N1	REAL250004700979	1	41	-1.0	-50.91	308.81	0.67	-50.24
COC1=CC=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700981	1	34	-1.0	-41.95	279.55	0.86	-41.09
CC1=CN=C(F)C(CN2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004700982	1	33	-1.0	-39.75	279.10	1.86	-37.89
CC1=CN=C(F)C(CN2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004700982	1	33	-1.0	-39.77	279.16	1.88	-37.89
FC(F)(F)C1=NC=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004700995	0	32	-1.0	-39.74	266.84	-0.13	-39.87
FC(F)(F)C1=NC=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004700995	1	32	-1.0	-39.74	266.91	-0.12	-39.86
COC(=O)C([C@@H](C)OC)N1CCC(C2=N[N-]N=N2)C1	REAL250004700996	0	37	-1.0	-41.89	287.42	1.13	-40.76
COC(=O)C([C@@H](C)OC)N1CCC(C2=NN=N[N-]2)C1	REAL250004700996	1	37	-1.0	-41.86	287.49	1.15	-40.71
CC1(C)CC(CN2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004700997	1	35	-1.0	-45.36	280.02	1.43	-43.93
CC1(C)CC(CN2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004700997	1	35	-1.0	-45.34	280.09	1.44	-43.90
CN1C=C([N+](=O)[O-])C(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004700998	0	33	-1.0	-44.58	276.74	1.01	-43.57
CN1C=C([N+](=O)[O-])C(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004700998	1	33	-1.0	-44.54	276.81	1.03	-43.51
COC1=NC(C)=CC(CN2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701000	1	36	-1.0	-40.66	299.95	-1.74	-42.40
COC1=NC(C)=CC(CN2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701000	1	36	-1.0	-40.68	300.01	-1.72	-42.40
CN1C([N+](=O)[O-])=CN=C1CN1CCC(C2=N[N-]N=N2)C1	REAL250004701003	0	33	-1.0	-43.03	272.88	2.59	-40.44
CN1C([N+](=O)[O-])=CN=C1CN1CCC(C2=NN=N[N-]2)C1	REAL250004701003	1	33	-1.0	-43.09	272.95	2.60	-40.49
O=C(NC1=CC=CC=C1F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701005	0	35	-1.0	-42.47	289.03	4.41	-38.06
O=C(NC1=CC=CC=C1F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701005	1	35	-1.0	-42.50	289.09	4.42	-38.08
O=C(NC1=CC=CC=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701006	0	32	-1.0	-52.05	274.39	3.48	-48.57
O=C(NC1=CC=CC=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701006	1	32	-1.0	-52.08	274.45	3.51	-48.57
O=C(NC1=CC=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701007	0	32	-1.0	-41.96	274.95	3.55	-38.41
O=C(NC1=CC=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701007	1	32	-1.0	-41.95	275.02	3.57	-38.38
CC1=CC(NC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=NO1	REAL250004701008	0	34	-1.0	-41.41	299.41	4.01	-37.40
CC1=CC(NC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=NO1	REAL250004701008	1	34	-1.0	-41.38	299.36	3.98	-37.40
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=NO1	REAL250004701009	0	34	-1.0	-42.82	280.14	3.51	-39.31
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=NO1	REAL250004701009	1	34	-1.0	-42.82	280.19	3.52	-39.30
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NO1	REAL250004701010	0	31	-1.0	-50.33	264.72	2.59	-47.74
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NO1	REAL250004701010	1	31	-1.0	-50.29	264.78	2.62	-47.67
CSCC[C@H](NC(=O)NC1=NOC(C)=C1)C1=N[N-]N=N1	REAL250004701011	0	34	-1.0	-44.51	308.33	2.57	-41.94
CSCC[C@H](NC(=O)NC1=NOC(C)=C1)C1=NN=N[N-]1	REAL250004701011	1	34	-1.0	-44.53	308.39	2.58	-41.95
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004701012	0	31	-1.0	-41.76	266.19	2.66	-39.10
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004701012	1	31	-1.0	-41.72	266.26	2.67	-39.05
CC1=CC(NC(=O)N2CCCCC2CC2=N[N-]N=N2)=NO1	REAL250004701013	0	37	-1.0	-46.33	288.38	4.38	-41.95
CC1=CC(NC(=O)N2CCCCC2CC2=NN=N[N-]2)=NO1	REAL250004701013	1	37	-1.0	-46.34	288.42	4.40	-41.94
N#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1	REAL250004701014	0	36	-1.0	-44.75	303.49	4.72	-40.03
N#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1	REAL250004701014	1	36	-1.0	-44.82	303.54	4.73	-40.09
N#CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004701015	0	33	-1.0	-54.16	289.26	3.79	-50.37
N#CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004701015	1	33	-1.0	-54.15	289.32	3.81	-50.34
N#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004701016	0	33	-1.0	-44.69	290.98	3.82	-40.87
N#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004701016	1	33	-1.0	-44.68	291.06	3.83	-40.85
O=C(NC1=CC=C(F)C=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701017	0	32	-1.0	-47.86	280.02	3.56	-44.30
O=C(NC1=CC=C(F)C=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701017	1	32	-1.0	-47.86	280.08	3.58	-44.28
O=C(NC1=CC=C(F)C=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701018	0	32	-1.0	-39.91	282.19	3.60	-36.31
O=C(NC1=CC=C(F)C=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701018	1	32	-1.0	-39.94	282.26	3.61	-36.33
O=C(NC1=CC(F)=CC=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701019	0	32	-1.0	-53.90	280.83	3.55	-50.35
O=C(NC1=CC(F)=CC=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701019	1	32	-1.0	-53.87	280.89	3.58	-50.29
O=C(NC1=CC(F)=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701020	0	32	-1.0	-42.99	282.18	3.61	-39.38
O=C(NC1=CC(F)=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701020	1	32	-1.0	-43.01	282.25	3.62	-39.39
CC1=CSC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701021	0	34	-1.0	-41.76	290.11	3.07	-38.69
CC1=CSC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701021	1	34	-1.0	-41.76	290.17	3.08	-38.68
CC1=CSC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701022	0	31	-1.0	-48.99	274.67	2.14	-46.85
CC1=CSC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701022	1	31	-1.0	-49.01	274.72	2.16	-46.85
CC1=CSC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701023	0	31	-1.0	-40.68	276.13	2.19	-38.49
CC1=CSC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701023	1	31	-1.0	-40.68	276.21	2.20	-38.48
O=C(NC1=CC(F)=CC(F)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701024	0	32	-1.0	-52.65	281.31	3.53	-49.12
O=C(NC1=CC(F)=CC(F)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701024	1	32	-1.0	-52.66	281.37	3.55	-49.11
O=C(NC1=CC(F)=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701025	0	32	-1.0	-42.47	282.67	3.57	-38.90
O=C(NC1=CC(F)=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701025	1	32	-1.0	-42.42	282.75	3.59	-38.83
N#CCC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004701026	0	36	-1.0	-56.85	311.00	4.54	-52.31
N#CCC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004701026	1	36	-1.0	-56.85	311.06	4.55	-52.30
N#CCC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004701027	0	36	-1.0	-49.12	312.11	4.62	-44.50
N#CCC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004701027	1	36	-1.0	-49.11	312.18	4.63	-44.48
C#CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701028	0	37	-1.0	-44.06	310.14	5.52	-38.54
C#CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701028	1	37	-1.0	-44.09	310.20	5.54	-38.55
C#CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701029	0	34	-1.0	-60.06	295.77	4.59	-55.47
C#CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701029	1	34	-1.0	-60.08	295.83	4.60	-55.48
C#CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701030	0	34	-1.0	-48.01	297.42	4.61	-43.40
C#CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701030	1	34	-1.0	-47.99	297.49	4.63	-43.36
CC(C)N1N=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701031	0	38	-1.0	-53.99	310.67	3.68	-50.31
CC(C)N1N=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701031	1	38	-1.0	-53.92	310.61	3.67	-50.25
CC(C)N1N=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701032	0	38	-1.0	-44.22	312.17	3.74	-40.48
CC(C)N1N=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701032	1	38	-1.0	-44.20	312.10	3.73	-40.47
CC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)S1	REAL250004701033	0	34	-1.0	-47.51	292.32	3.71	-43.80
CC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)S1	REAL250004701033	1	34	-1.0	-47.50	292.26	3.69	-43.81
CC1=CN=C(NC(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004701034	0	31	-1.0	-58.97	276.89	2.80	-56.17
CC1=CN=C(NC(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004701034	1	31	-1.0	-58.95	276.84	2.77	-56.18
CC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004701035	0	31	-1.0	-48.10	278.38	2.85	-45.25
CC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004701035	1	31	-1.0	-48.10	278.30	2.84	-45.26
O=C(NC1=CC=C2CCCC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701036	0	39	-1.0	-53.97	314.31	5.27	-48.70
O=C(NC1=CC=C2CCCC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701036	1	39	-1.0	-53.97	314.37	5.29	-48.68
O=C(NC1=CC=C2CCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701037	0	39	-1.0	-44.45	315.68	5.33	-39.12
O=C(NC1=CC=C2CCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701037	1	39	-1.0	-44.43	315.75	5.33	-39.10
CCC1=CC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701038	0	38	-1.0	-53.39	306.53	5.01	-48.38
CCC1=CC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701038	1	38	-1.0	-53.41	306.59	5.03	-48.38
CCC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701039	0	38	-1.0	-43.60	307.88	5.06	-38.54
CCC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701039	1	38	-1.0	-43.61	307.95	5.08	-38.53
CC1=CC(F)=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701043	0	35	-1.0	-53.77	292.56	4.33	-49.44
CC1=CC(F)=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701043	1	35	-1.0	-53.81	292.62	4.35	-49.46
CC1=CC(F)=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701044	0	35	-1.0	-43.00	294.08	4.37	-38.63
CC1=CC(F)=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701044	1	35	-1.0	-43.04	294.15	4.39	-38.65
CC1=NN(C)C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701045	0	38	-1.0	-44.99	306.13	3.58	-41.41
CC1=NN(C)C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701045	1	38	-1.0	-45.07	306.19	3.59	-41.48
CC1=NN(C)C(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701046	0	35	-1.0	-54.71	290.70	2.66	-52.05
CC1=NN(C)C(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701046	1	35	-1.0	-54.73	290.76	2.68	-52.05
CC1=NN(C)C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701047	0	35	-1.0	-45.22	292.16	2.72	-42.50
CC1=NN(C)C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701047	1	35	-1.0	-45.21	292.23	2.73	-42.48
O=C(NC1=C(F)C=CC=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701048	0	32	-1.0	-57.75	285.60	3.63	-54.12
O=C(NC1=C(F)C=CC=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701048	1	32	-1.0	-57.73	285.66	3.64	-54.09
O=C(NC1=C(F)C=CC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701049	0	32	-1.0	-47.10	286.90	3.68	-43.42
O=C(NC1=C(F)C=CC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701049	1	32	-1.0	-47.13	286.97	3.70	-43.43
O=C(NC1=CC=C(F)C(F)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701050	0	32	-1.0	-57.88	281.22	3.51	-54.37
O=C(NC1=CC=C(F)C(F)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701050	1	32	-1.0	-57.88	281.28	3.53	-54.35
O=C(NC1=CC=C(F)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701051	0	32	-1.0	-46.54	282.60	3.57	-42.97
O=C(NC1=CC=C(F)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701051	1	32	-1.0	-46.56	282.67	3.58	-42.98
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC(C)=C1	REAL250004701052	0	38	-1.0	-56.72	311.42	4.72	-52.00
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC(C)=C1	REAL250004701052	1	38	-1.0	-56.73	311.48	4.73	-52.00
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC(C)=C1	REAL250004701053	0	38	-1.0	-44.53	312.93	4.76	-39.77
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC(C)=C1	REAL250004701053	1	38	-1.0	-44.51	313.01	4.78	-39.73
CC1=CC=C(F)C=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701054	0	35	-1.0	-56.01	292.71	4.31	-51.70
CC1=CC=C(F)C=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701054	1	35	-1.0	-56.01	292.77	4.33	-51.68
CC1=CC=C(F)C=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701055	0	35	-1.0	-46.57	294.04	4.36	-42.21
CC1=CC=C(F)C=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701055	1	35	-1.0	-46.58	294.12	4.37	-42.21
CCC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004701056	0	38	-1.0	-55.78	311.36	4.83	-50.95
CCC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004701056	1	38	-1.0	-55.77	311.42	4.85	-50.92
CCC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004701057	0	38	-1.0	-44.15	313.02	4.86	-39.29
CCC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004701057	1	38	-1.0	-44.15	313.09	4.87	-39.28
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1F	REAL250004701058	0	35	-1.0	-50.98	295.21	4.10	-46.88
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1F	REAL250004701058	1	35	-1.0	-51.00	295.27	4.12	-46.88
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1F	REAL250004701059	0	35	-1.0	-47.12	296.83	4.13	-42.99
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1F	REAL250004701059	1	35	-1.0	-47.14	296.90	4.13	-43.01
CC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701060	0	38	-1.0	-44.23	301.70	5.16	-39.07
CC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701060	1	38	-1.0	-44.26	301.76	5.17	-39.09
CC1=CC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701061	0	35	-1.0	-56.15	286.14	4.26	-51.89
CC1=CC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701061	1	35	-1.0	-56.09	286.20	4.28	-51.81
CC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701062	0	35	-1.0	-44.12	287.64	4.29	-39.83
CC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701062	1	35	-1.0	-44.14	287.71	4.31	-39.83
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C(C)=C1	REAL250004701063	0	38	-1.0	-56.37	307.55	4.92	-51.45
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C(C)=C1	REAL250004701063	1	38	-1.0	-56.38	307.61	4.95	-51.43
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004701064	0	38	-1.0	-44.32	309.07	4.97	-39.35
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004701064	1	38	-1.0	-44.31	309.14	4.98	-39.33
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1	REAL250004701065	0	38	-1.0	-44.04	305.67	4.95	-39.09
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1	REAL250004701065	1	38	-1.0	-44.05	305.73	4.97	-39.08
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004701066	0	35	-1.0	-53.50	290.16	4.04	-49.46
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004701066	1	35	-1.0	-53.50	290.22	4.04	-49.46
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004701067	0	35	-1.0	-44.17	291.55	4.09	-40.08
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004701067	1	35	-1.0	-44.13	291.62	4.10	-40.03
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C(F)=C1	REAL250004701068	0	35	-1.0	-51.20	295.00	4.16	-47.04
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C(F)=C1	REAL250004701068	1	35	-1.0	-51.23	295.06	4.19	-47.04
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C(F)=C1	REAL250004701069	0	35	-1.0	-42.11	297.17	4.21	-37.90
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C(F)=C1	REAL250004701069	1	35	-1.0	-42.12	297.24	4.22	-37.90
N#CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701070	0	36	-1.0	-43.73	303.73	4.73	-39.00
N#CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701070	1	36	-1.0	-43.77	303.79	4.75	-39.02
N#CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701071	0	33	-1.0	-61.18	289.37	3.79	-57.39
N#CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701071	1	33	-1.0	-61.16	289.42	3.80	-57.36
N#CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701072	0	33	-1.0	-49.18	291.01	3.81	-45.37
N#CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701072	1	33	-1.0	-49.23	291.08	3.83	-45.40
CCC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701073	0	38	-1.0	-52.93	311.70	4.81	-48.12
CCC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701073	1	38	-1.0	-52.96	311.76	4.82	-48.14
CCC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701074	0	38	-1.0	-43.56	312.74	4.88	-38.68
CCC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701074	1	38	-1.0	-43.52	312.81	4.89	-38.63
CC1=CC=C(F)C(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701077	0	35	-1.0	-52.67	295.80	4.18	-48.49
CC1=CC=C(F)C(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701077	1	35	-1.0	-52.71	295.86	4.19	-48.52
CC1=CC=C(F)C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701078	0	35	-1.0	-42.58	297.17	4.21	-38.37
CC1=CC=C(F)C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701078	1	35	-1.0	-42.62	297.25	4.22	-38.40
CC1=CC=CC(C)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701079	0	38	-1.0	-52.72	305.00	4.69	-48.03
CC1=CC=CC(C)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701079	1	38	-1.0	-52.68	305.06	4.72	-47.96
CC1=CC=CC(C)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701080	0	38	-1.0	-43.67	306.97	4.85	-38.82
CC1=CC=CC(C)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701080	1	38	-1.0	-43.69	307.05	4.87	-38.82
CC1=CC=C(C)C(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701081	0	38	-1.0	-56.64	308.66	4.96	-51.68
CC1=CC=C(C)C(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701081	1	38	-1.0	-56.63	308.72	4.98	-51.65
CC1=CC=C(C)C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701082	0	38	-1.0	-44.49	309.05	4.96	-39.53
CC1=CC=C(C)C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701082	1	38	-1.0	-44.53	309.12	4.97	-39.56
O=C(NC1=CC=CC=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701083	0	35	-1.0	-48.99	302.88	4.84	-44.15
O=C(NC1=CC=CC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701083	1	35	-1.0	-48.95	302.83	4.81	-44.14
O=C(NC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701084	0	35	-1.0	-43.05	283.90	4.31	-38.74
O=C(NC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701084	1	35	-1.0	-43.06	283.96	4.32	-38.74
O=C(NC1=CC=CC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701085	0	32	-1.0	-55.66	268.50	3.38	-52.28
O=C(NC1=CC=CC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701085	1	32	-1.0	-55.62	268.56	3.41	-52.21
CSCC[C@H](NC(=O)NC1=CC=CC=C1)C1=N[N-]N=N1	REAL250004701086	0	35	-1.0	-48.75	312.28	3.32	-45.43
CSCC[C@H](NC(=O)NC1=CC=CC=C1)C1=NN=N[N-]1	REAL250004701086	1	35	-1.0	-48.77	312.33	3.34	-45.43
O=C(NC1=CC=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701087	0	32	-1.0	-44.33	270.12	3.42	-40.91
O=C(NC1=CC=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701087	1	32	-1.0	-44.31	270.20	3.42	-40.89
O=C(NC1=CC=CC=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701088	0	38	-1.0	-49.04	292.04	5.20	-43.84
O=C(NC1=CC=CC=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701088	1	38	-1.0	-49.03	292.10	5.20	-43.83
CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701089	0	38	-1.0	-43.64	304.35	4.99	-38.65
CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701089	1	38	-1.0	-43.63	304.41	5.01	-38.62
CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701090	0	35	-1.0	-53.28	290.21	4.04	-49.24
CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701090	1	35	-1.0	-53.29	290.27	4.06	-49.23
CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701091	0	35	-1.0	-43.86	291.26	4.11	-39.75
CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701091	1	35	-1.0	-43.91	291.33	4.13	-39.78
CC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701092	0	38	-1.0	-44.23	301.70	5.16	-39.07
CC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701092	1	38	-1.0	-44.26	301.76	5.17	-39.09
CC1=CC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701093	0	35	-1.0	-56.15	286.14	4.26	-51.89
CC1=CC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701093	1	35	-1.0	-56.09	286.20	4.28	-51.81
CC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701094	0	35	-1.0	-44.12	287.64	4.29	-39.83
CC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701094	1	35	-1.0	-44.14	287.71	4.31	-39.83
COC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701095	0	36	-1.0	-61.19	297.99	2.69	-58.50
COC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701095	1	36	-1.0	-61.24	298.05	2.71	-58.53
COC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701096	0	36	-1.0	-48.34	299.63	2.72	-45.62
COC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701096	1	36	-1.0	-48.34	299.71	2.73	-45.61
COC1=CC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701097	0	36	-1.0	-55.42	297.30	2.78	-52.64
COC1=CC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701097	1	36	-1.0	-55.43	297.35	2.80	-52.63
COC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701098	0	36	-1.0	-44.24	298.68	2.85	-41.39
COC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701098	1	36	-1.0	-44.23	298.76	2.85	-41.38
CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1C	REAL250004701099	0	38	-1.0	-56.42	303.82	4.81	-51.61
CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1C	REAL250004701099	1	38	-1.0	-56.44	303.88	4.83	-51.61
CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1C	REAL250004701100	0	38	-1.0	-44.37	305.37	4.85	-39.52
CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1C	REAL250004701100	1	38	-1.0	-44.37	305.44	4.86	-39.51
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C(C)=C1	REAL250004701101	0	38	-1.0	-56.37	307.55	4.92	-51.45
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C(C)=C1	REAL250004701101	1	38	-1.0	-56.38	307.61	4.95	-51.43
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004701102	0	38	-1.0	-44.32	309.07	4.97	-39.35
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004701102	1	38	-1.0	-44.31	309.14	4.98	-39.33
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1C	REAL250004701103	0	38	-1.0	-57.24	307.00	4.59	-52.65
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1C	REAL250004701103	1	38	-1.0	-57.23	307.06	4.60	-52.63
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004701104	0	38	-1.0	-44.85	308.53	4.63	-40.22
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004701104	1	38	-1.0	-44.86	308.61	4.65	-40.21
O=C(NC1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701105	0	35	-1.0	-43.07	290.69	4.35	-38.72
O=C(NC1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701105	1	35	-1.0	-43.07	290.74	4.36	-38.71
O=C(NC1=CC=C(F)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701106	0	32	-1.0	-53.59	274.89	3.46	-50.13
O=C(NC1=CC=C(F)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701106	1	32	-1.0	-53.58	274.95	3.47	-50.11
O=C(NC1=CC=C(F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701107	0	32	-1.0	-43.09	276.25	3.51	-39.58
O=C(NC1=CC=C(F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701107	1	32	-1.0	-43.07	276.32	3.52	-39.55
O=C(NC1=CC=CC=C1Cl)N1CCCC1C1=N[N-]N=N1	REAL250004701108	0	32	-1.0	-51.70	283.45	4.01	-47.69
O=C(NC1=CC=CC=C1Cl)N1CCCC1C1=NN=N[N-]1	REAL250004701108	1	32	-1.0	-51.69	283.50	4.04	-47.65
O=C(NC1=CC=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004701109	0	32	-1.0	-41.84	284.84	4.07	-37.77
O=C(NC1=CC=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004701109	1	32	-1.0	-41.82	284.91	4.08	-37.74
CCN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004701110	0	38	-1.0	-47.38	307.67	2.95	-44.43
CCN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004701110	1	38	-1.0	-47.40	307.61	2.93	-44.47
CCN1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701111	0	35	-1.0	-59.37	292.21	2.01	-57.36
CCN1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701111	1	35	-1.0	-59.40	292.15	2.01	-57.39
CCN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701112	0	35	-1.0	-48.62	293.70	2.07	-46.55
CCN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701112	1	35	-1.0	-48.62	293.63	2.05	-46.57
CN1C=C(NC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=N1	REAL250004701113	0	35	-1.0	-46.25	305.32	2.54	-43.71
CN1C=C(NC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=N1	REAL250004701113	1	35	-1.0	-46.24	305.26	2.52	-43.72
CN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004701114	0	35	-1.0	-47.42	286.13	2.08	-45.34
CN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004701114	1	35	-1.0	-47.43	286.07	2.07	-45.36
CN1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701115	0	32	-1.0	-59.17	270.68	1.16	-58.01
CN1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701115	1	32	-1.0	-59.19	270.62	1.14	-58.05
CSCC[C@H](NC(=O)NC1=CN(C)N=C1)C1=NN=N[N-]1	REAL250004701116	0	35	-1.0	-51.72	314.30	1.13	-50.59
CSCC[C@H](NC(=O)NC1=CN(C)N=C1)C1=N[N-]N=N1	REAL250004701116	1	35	-1.0	-51.68	314.24	1.11	-50.57
CN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701117	0	32	-1.0	-48.57	272.18	1.20	-47.37
CN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701117	1	32	-1.0	-48.54	272.10	1.20	-47.34
CN1C=C(NC(=O)N2CCCCC2CC2=NN=N[N-]2)C=N1	REAL250004701118	0	38	-1.0	-54.43	294.73	2.96	-51.47
CN1C=C(NC(=O)N2CCCCC2CC2=N[N-]N=N2)C=N1	REAL250004701118	1	38	-1.0	-54.42	294.68	2.96	-51.46
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1	REAL250004701119	0	38	-1.0	-44.04	305.67	4.95	-39.09
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1	REAL250004701119	1	38	-1.0	-44.05	305.73	4.97	-39.08
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004701120	0	35	-1.0	-53.50	290.16	4.04	-49.46
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004701120	1	35	-1.0	-53.50	290.22	4.04	-49.46
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004701121	0	35	-1.0	-44.17	291.55	4.09	-40.08
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004701121	1	35	-1.0	-44.13	291.62	4.10	-40.03
COC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004701122	0	36	-1.0	-56.92	298.06	2.68	-54.24
COC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004701122	1	36	-1.0	-56.89	298.12	2.70	-54.19
COC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004701123	0	36	-1.0	-44.30	299.69	2.71	-41.59
COC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004701123	1	36	-1.0	-44.32	299.76	2.72	-41.60
O=C(NC1=CC=CC(Cl)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701124	0	32	-1.0	-57.21	285.23	3.91	-53.30
O=C(NC1=CC=CC(Cl)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701124	1	32	-1.0	-57.25	285.29	3.93	-53.32
O=C(NC1=CC=CC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701125	0	32	-1.0	-41.75	286.86	3.94	-37.81
O=C(NC1=CC=CC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701125	1	32	-1.0	-41.74	286.93	3.94	-37.80
O=C(NC1=CC=CC(F)=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701126	0	35	-1.0	-45.75	289.26	4.40	-41.35
O=C(NC1=CC=CC(F)=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701126	1	35	-1.0	-45.80	289.32	4.41	-41.39
O=C(NC1=CC=CC(F)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701127	0	32	-1.0	-59.19	274.91	3.46	-55.73
O=C(NC1=CC=CC(F)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701127	1	32	-1.0	-59.23	274.97	3.48	-55.75
O=C(NC1=CC=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701128	0	32	-1.0	-41.88	276.54	3.49	-38.39
O=C(NC1=CC=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701128	1	32	-1.0	-41.86	276.62	3.49	-38.37
O=C(NC1=CC=C(Cl)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701129	0	32	-1.0	-53.20	285.20	3.91	-49.29
O=C(NC1=CC=C(Cl)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701129	1	32	-1.0	-53.18	285.26	3.93	-49.25
O=C(NC1=CC=C(Cl)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701130	0	32	-1.0	-42.67	286.56	3.96	-38.71
O=C(NC1=CC=C(Cl)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701130	1	32	-1.0	-42.63	286.64	3.97	-38.66
O=C(NC1=NC=CS1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701131	0	31	-1.0	-41.75	268.36	2.49	-39.26
O=C(NC1=NC=CS1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701131	1	31	-1.0	-41.74	268.30	2.48	-39.26
O=C(NC1=NC=CS1)N1CCCC1C1=NN=N[N-]1	REAL250004701132	0	28	-1.0	-58.72	254.96	1.99	-56.73
O=C(NC1=NC=CS1)N1CCCC1C1=N[N-]N=N1	REAL250004701132	1	28	-1.0	-58.67	254.90	1.99	-56.68
CSCC[C@H](NC(=O)NC1=NC=CS1)C1=NN=N[N-]1	REAL250004701133	0	31	-1.0	-51.08	298.59	1.97	-49.11
CSCC[C@H](NC(=O)NC1=NC=CS1)C1=N[N-]N=N1	REAL250004701133	1	31	-1.0	-51.06	298.53	1.95	-49.11
O=C(NC1=NC=CS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701134	0	28	-1.0	-40.40	254.40	1.63	-38.77
O=C(NC1=NC=CS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701134	1	28	-1.0	-40.38	254.32	1.61	-38.77
O=C(NC1=NC=CS1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701135	0	34	-1.0	-53.61	278.66	3.76	-49.85
O=C(NC1=NC=CS1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701135	1	34	-1.0	-53.61	278.61	3.76	-49.85
COC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701136	0	35	-1.0	-51.73	295.91	0.10	-51.63
COC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701136	1	35	-1.0	-51.78	295.85	0.08	-51.70
COC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701137	0	35	-1.0	-43.71	297.29	0.15	-43.56
COC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701137	1	35	-1.0	-43.70	297.22	0.15	-43.55
COC1=NC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701138	0	35	-1.0	-51.93	294.05	0.25	-51.68
COC1=NC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701138	1	35	-1.0	-51.90	293.99	0.24	-51.66
COC1=NC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701139	0	35	-1.0	-42.70	295.60	0.30	-42.40
COC1=NC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701139	1	35	-1.0	-42.67	295.53	0.28	-42.39
O=C(NC1=CC=CN=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701140	0	34	-1.0	-43.86	297.77	3.08	-40.78
O=C(NC1=CC=CN=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701140	1	34	-1.0	-43.85	297.71	3.05	-40.80
O=C(NC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701141	0	34	-1.0	-46.68	279.01	2.48	-44.20
O=C(NC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701141	1	34	-1.0	-46.70	278.95	2.46	-44.24
O=C(NC1=CC=CN=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701142	0	31	-1.0	-52.58	263.48	1.66	-50.92
O=C(NC1=CC=CN=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701142	1	31	-1.0	-52.62	263.42	1.65	-50.97
CSCC[C@H](NC(=O)NC1=CC=CN=C1)C1=NN=N[N-]1	REAL250004701143	0	34	-1.0	-46.29	307.22	1.59	-44.70
CSCC[C@H](NC(=O)NC1=CC=CN=C1)C1=N[N-]N=N1	REAL250004701143	1	34	-1.0	-46.25	307.17	1.57	-44.68
O=C(NC1=CC=CN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701144	0	31	-1.0	-43.27	265.10	1.69	-41.58
O=C(NC1=CC=CN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701144	1	31	-1.0	-43.26	265.03	1.67	-41.59
O=C(NC1=CC=CN=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701145	0	37	-1.0	-41.43	291.71	2.70	-38.73
O=C(NC1=CC=CN=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701145	1	37	-1.0	-41.44	291.66	2.70	-38.74
O=C(NC1=CC=CN=C1Cl)N1CCCC1C1=NN=N[N-]1	REAL250004701146	0	31	-1.0	-50.32	278.42	2.22	-48.10
O=C(NC1=CC=CN=C1Cl)N1CCCC1C1=N[N-]N=N1	REAL250004701146	1	31	-1.0	-50.34	278.36	2.21	-48.13
O=C(NC1=CC=CN=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004701147	0	31	-1.0	-41.31	279.11	2.23	-39.08
O=C(NC1=CC=CN=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004701147	1	31	-1.0	-41.32	279.03	2.22	-39.10
O=C(NC1=CC=C(Cl)N=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701148	0	31	-1.0	-49.83	280.55	2.05	-47.78
O=C(NC1=CC=C(Cl)N=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701148	1	31	-1.0	-49.80	280.50	2.04	-47.76
O=C(NC1=CC=C(Cl)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701149	0	31	-1.0	-42.27	281.94	2.11	-40.16
O=C(NC1=CC=C(Cl)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701149	1	31	-1.0	-42.29	281.87	2.10	-40.19
O=C(NC1=CC=CC(F)=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701150	0	32	-1.0	-49.15	279.89	3.55	-45.60
O=C(NC1=CC=CC(F)=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701150	1	32	-1.0	-49.11	279.95	3.57	-45.54
O=C(NC1=CC=CC(F)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701151	0	32	-1.0	-41.28	282.08	3.60	-37.68
O=C(NC1=CC=CC(F)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701151	1	32	-1.0	-41.28	282.15	3.62	-37.66
CC1=NOC(C)=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701152	0	37	-1.0	-43.46	299.19	2.98	-40.48
CC1=NOC(C)=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701152	1	37	-1.0	-43.46	299.24	3.00	-40.46
CC1=NOC(C)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701153	0	34	-1.0	-54.27	281.94	2.06	-52.21
CC1=NOC(C)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701153	1	34	-1.0	-54.30	282.00	2.09	-52.21
CC1=NOC(C)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701154	0	34	-1.0	-45.08	289.35	2.12	-42.96
CC1=NOC(C)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701154	1	34	-1.0	-45.06	289.42	2.14	-42.92
CN1C=CC(NC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004701155	0	35	-1.0	-44.54	305.14	3.54	-41.00
CN1C=CC(NC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004701155	1	35	-1.0	-44.58	305.08	3.52	-41.06
CN1C=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701156	0	35	-1.0	-46.41	285.98	3.07	-43.34
CN1C=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701156	1	35	-1.0	-46.37	285.92	3.05	-43.32
CN1C=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701157	0	32	-1.0	-55.19	270.50	2.15	-53.04
CN1C=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701157	1	32	-1.0	-55.19	270.44	2.13	-53.06
CSCC[C@H](NC(=O)NC1=NN(C)C=C1)C1=NN=N[N-]1	REAL250004701158	0	35	-1.0	-48.79	314.11	2.12	-46.67
CSCC[C@H](NC(=O)NC1=NN(C)C=C1)C1=N[N-]N=N1	REAL250004701158	1	35	-1.0	-48.71	314.06	2.10	-46.61
CN1C=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701159	0	32	-1.0	-45.53	271.98	2.19	-43.34
CN1C=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701159	1	32	-1.0	-45.54	271.91	2.18	-43.36
CN1C=CC(NC(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004701160	0	38	-1.0	-50.63	293.91	3.93	-46.70
CN1C=CC(NC(=O)N2CCCCC2CC2=N[N-]N=N2)=N1	REAL250004701160	1	38	-1.0	-50.61	293.86	3.93	-46.68
O=C(NC1=C2C=CNC2=CC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701161	0	36	-1.0	-58.96	300.00	3.44	-55.52
O=C(NC1=C2C=CNC2=CC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701161	1	36	-1.0	-58.95	299.94	3.43	-55.52
O=C(NC1=C2C=CNC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701162	0	36	-1.0	-46.86	301.32	3.48	-43.38
O=C(NC1=C2C=CNC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701162	1	36	-1.0	-46.90	301.39	3.49	-43.41
O=C(NC1=CC=C2NC=CC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701163	0	36	-1.0	-62.92	299.99	3.43	-59.49
O=C(NC1=CC=C2NC=CC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701163	1	36	-1.0	-62.93	300.05	3.45	-59.48
O=C(NC1=CC=C2NC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701164	0	36	-1.0	-49.27	301.40	3.49	-45.78
O=C(NC1=CC=C2NC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701164	1	36	-1.0	-49.28	301.47	3.49	-45.79
CC1=NC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004701165	0	36	-1.0	-44.60	295.58	2.24	-42.36
CC1=NC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004701165	1	36	-1.0	-44.65	295.64	2.26	-42.39
CC1=NC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701166	0	33	-1.0	-54.53	280.07	1.38	-53.15
CC1=NC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701166	1	33	-1.0	-54.58	280.13	1.40	-53.18
CC1=NC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701167	0	33	-1.0	-44.59	281.47	1.44	-43.15
CC1=NC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701167	1	33	-1.0	-44.62	281.54	1.45	-43.17
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC=C1F	REAL250004701168	0	35	-1.0	-51.57	295.48	4.07	-47.50
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC=C1F	REAL250004701168	1	35	-1.0	-51.57	295.54	4.09	-47.48
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=C1F	REAL250004701169	0	35	-1.0	-43.36	296.86	4.13	-39.23
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=C1F	REAL250004701169	1	35	-1.0	-43.35	296.93	4.14	-39.21
O=C(NC1=NN=C2C=CC=CN21)N1CCCC1C1=NN=N[N-]1	REAL250004701170	0	34	-1.0	-71.05	292.12	6.39	-64.66
O=C(NC1=NN=C2C=CC=CN21)N1CCCC1C1=N[N-]N=N1	REAL250004701170	1	34	-1.0	-71.05	292.07	6.37	-64.68
O=C(NC1=NN=C2C=CC=CN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004701171	0	34	-1.0	-58.34	293.60	6.45	-51.89
O=C(NC1=NN=C2C=CC=CN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004701171	1	34	-1.0	-58.29	293.52	6.44	-51.85
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NN=C1C	REAL250004701172	0	36	-1.0	-66.66	298.67	2.95	-63.71
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NN=C1C	REAL250004701172	1	36	-1.0	-66.71	298.73	2.97	-63.74
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NN=C1C	REAL250004701173	0	36	-1.0	-54.69	300.02	3.02	-51.67
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NN=C1C	REAL250004701173	1	36	-1.0	-54.65	300.10	3.03	-51.62
CCC1=NN(C)C(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701174	0	38	-1.0	-54.76	312.10	3.42	-51.34
CCC1=NN(C)C(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701174	1	38	-1.0	-54.79	312.16	3.43	-51.36
CCC1=NN(C)C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701175	0	38	-1.0	-45.11	313.58	3.47	-41.64
CCC1=NN(C)C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701175	1	38	-1.0	-45.13	313.66	3.49	-41.64
CN1C=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C1=O	REAL250004701176	0	35	-1.0	-76.39	294.56	3.23	-73.16
CN1C=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C1=O	REAL250004701176	1	35	-1.0	-76.38	294.62	3.25	-73.13
CN1C=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004701177	0	35	-1.0	-59.13	295.93	3.29	-55.84
CN1C=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004701177	1	35	-1.0	-59.11	296.01	3.30	-55.81
CCC1=CN=C(NC(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004701178	0	34	-1.0	-58.64	298.38	3.58	-55.06
CCC1=CN=C(NC(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004701178	1	34	-1.0	-58.65	298.32	3.55	-55.10
CCC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004701179	0	34	-1.0	-47.74	299.86	3.63	-44.11
CCC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004701179	1	34	-1.0	-47.77	299.79	3.62	-44.15
CCCN1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701180	0	38	-1.0	-59.03	313.71	2.77	-56.26
CCCN1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701180	1	38	-1.0	-59.05	313.65	2.76	-56.29
CCCN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701181	0	38	-1.0	-48.17	315.20	2.82	-45.35
CCCN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701181	1	38	-1.0	-48.15	315.13	2.80	-45.35
CC1=C(F)C=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701182	0	35	-1.0	-50.68	291.72	4.26	-46.42
CC1=C(F)C=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701182	1	35	-1.0	-50.68	291.78	4.27	-46.41
CC1=C(F)C=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701183	0	35	-1.0	-41.73	292.98	4.34	-37.39
CC1=C(F)C=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701183	1	35	-1.0	-41.68	293.05	4.35	-37.33
CC1=NC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701184	0	37	-1.0	-42.77	295.41	3.30	-39.47
CC1=NC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701184	1	37	-1.0	-42.80	295.47	3.32	-39.48
CC1=NC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701185	0	34	-1.0	-53.23	282.33	2.51	-50.72
CC1=NC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701185	1	34	-1.0	-53.17	282.39	2.52	-50.65
CC1=NC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701186	0	34	-1.0	-43.37	282.76	2.49	-40.88
CC1=NC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701186	1	34	-1.0	-43.36	282.83	2.51	-40.85
CC(C)C1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NO1	REAL250004701187	0	37	-1.0	-49.76	307.00	4.01	-45.75
CC(C)C1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NO1	REAL250004701187	1	37	-1.0	-49.77	307.06	4.04	-45.73
CC(C)C1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NO1	REAL250004701188	0	37	-1.0	-41.00	308.47	4.07	-36.93
CC(C)C1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NO1	REAL250004701188	1	37	-1.0	-41.04	308.54	4.08	-36.96
CN1C=C(C#N)C(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701189	0	33	-1.0	-59.82	294.23	2.81	-57.01
CN1C=C(C#N)C(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701189	1	33	-1.0	-59.77	294.17	2.81	-56.96
CN1C=C(C#N)C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701190	0	33	-1.0	-50.28	295.72	2.89	-47.39
CN1C=C(C#N)C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701190	1	33	-1.0	-50.25	295.64	2.87	-47.38
CC1=CN=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701191	0	37	-1.0	-43.28	300.28	3.21	-40.07
CC1=CN=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701191	1	37	-1.0	-43.28	300.22	3.19	-40.09
CC1=CN=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701192	0	34	-1.0	-52.21	285.13	2.26	-49.95
CC1=CN=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701192	1	34	-1.0	-52.26	285.07	2.25	-50.01
CC1=CN=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701193	0	34	-1.0	-43.42	286.56	2.32	-41.10
CC1=CN=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701193	1	34	-1.0	-43.44	286.49	2.32	-41.12
CC1=CC=C(C#N)C=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701194	0	36	-1.0	-57.09	307.12	4.61	-52.48
CC1=CC=C(C#N)C=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701194	1	36	-1.0	-57.10	307.18	4.64	-52.46
CC1=CC=C(C#N)C=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701195	0	36	-1.0	-48.55	308.45	4.68	-43.87
CC1=CC=C(C#N)C=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701195	1	36	-1.0	-48.58	308.53	4.69	-43.89
O=C(NC1=CC=CC(Cl)=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701196	0	31	-1.0	-62.78	281.68	3.51	-59.27
O=C(NC1=CC=CC(Cl)=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701196	1	31	-1.0	-62.80	281.63	3.48	-59.32
O=C(NC1=CC=CC(Cl)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701197	0	31	-1.0	-51.73	283.06	3.57	-48.16
O=C(NC1=CC=CC(Cl)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701197	1	31	-1.0	-51.71	282.98	3.55	-48.16
CC1=NC(C)=C(NC(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004701198	0	34	-1.0	-51.60	294.75	2.01	-49.59
CC1=NC(C)=C(NC(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004701198	1	34	-1.0	-51.61	294.81	2.03	-49.58
CC1=NC(C)=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004701199	0	34	-1.0	-42.82	296.22	2.06	-40.76
CC1=NC(C)=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004701199	1	34	-1.0	-42.84	296.29	2.08	-40.76
COC1=NC=NC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701200	0	34	-1.0	-51.40	289.30	-0.03	-51.43
COC1=NC=NC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701200	1	34	-1.0	-51.44	289.24	-0.06	-51.50
COC1=NC=NC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701201	0	34	-1.0	-42.61	291.41	-0.01	-42.62
COC1=NC=NC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701201	1	34	-1.0	-42.66	291.34	-0.02	-42.68
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C(C)=N1	REAL250004701202	0	37	-1.0	-52.44	303.03	3.05	-49.39
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C(C)=N1	REAL250004701202	1	37	-1.0	-52.46	303.08	3.07	-49.39
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004701203	0	37	-1.0	-43.59	304.39	3.11	-40.48
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004701203	1	37	-1.0	-43.63	304.47	3.13	-40.50
O=C(NC1=CC=C(F)N=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701204	0	34	-1.0	-46.72	285.49	2.41	-44.31
O=C(NC1=CC=C(F)N=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701204	1	34	-1.0	-46.71	285.44	2.40	-44.31
O=C(NC1=CC=C(F)N=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701205	0	31	-1.0	-49.99	270.12	1.55	-48.44
O=C(NC1=CC=C(F)N=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701205	1	31	-1.0	-49.98	270.06	1.55	-48.43
O=C(NC1=CC=C(F)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701206	0	31	-1.0	-42.71	271.51	1.62	-41.09
O=C(NC1=CC=C(F)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701206	1	31	-1.0	-42.70	271.43	1.61	-41.09
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004701207	0	37	-1.0	-43.90	300.69	3.14	-40.76
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004701207	1	37	-1.0	-43.88	300.75	3.16	-40.72
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701208	0	34	-1.0	-52.10	285.23	2.22	-49.88
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701208	1	34	-1.0	-52.04	285.29	2.24	-49.80
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701209	0	34	-1.0	-43.39	286.38	2.31	-41.08
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701209	1	34	-1.0	-43.40	286.45	2.31	-41.09
CC1=CC(F)=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701210	0	35	-1.0	-58.47	296.29	4.13	-54.34
CC1=CC(F)=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701210	1	35	-1.0	-58.46	296.35	4.14	-54.32
CC1=CC(F)=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701211	0	35	-1.0	-45.77	297.71	4.19	-41.58
CC1=CC(F)=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701211	1	35	-1.0	-45.77	297.79	4.20	-41.57
CC1=C(C#N)C=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701212	0	36	-1.0	-50.65	305.00	4.47	-46.18
CC1=C(C#N)C=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701212	1	36	-1.0	-50.68	305.06	4.48	-46.20
CC1=C(C#N)C=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701213	0	36	-1.0	-42.67	306.25	4.52	-38.15
CC1=C(C#N)C=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701213	1	36	-1.0	-42.66	306.33	4.53	-38.13
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)NC1=CC=CN=N1	REAL250004701214	0	33	-1.0	-51.24	294.29	3.21	-48.03
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)NC1=CC=CN=N1	REAL250004701214	1	33	-1.0	-51.19	294.23	3.19	-48.00
O=C(NC1=CC=CN=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701215	0	33	-1.0	-44.31	272.31	2.37	-41.94
O=C(NC1=CC=CN=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701215	1	33	-1.0	-44.28	272.26	2.35	-41.93
O=C(NC1=CC=CN=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701216	0	30	-1.0	-66.20	259.76	1.84	-64.36
O=C(NC1=CC=CN=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701216	1	30	-1.0	-66.24	259.70	1.82	-64.42
CSCC[C@H](NC(=O)NC1=CC=CN=N1)C1=NN=N[N-]1	REAL250004701217	0	33	-1.0	-57.88	303.29	1.79	-56.09
CSCC[C@H](NC(=O)NC1=CC=CN=N1)C1=N[N-]N=N1	REAL250004701217	1	33	-1.0	-57.85	303.23	1.77	-56.08
O=C(NC1=CC=CN=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701218	0	30	-1.0	-54.69	261.13	1.88	-52.81
O=C(NC1=CC=CN=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701218	1	30	-1.0	-54.69	261.05	1.88	-52.81
O=C(NC1=CC=CN=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701219	0	36	-1.0	-45.48	287.40	2.60	-42.88
O=C(NC1=CC=CN=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701219	1	36	-1.0	-45.47	287.33	2.60	-42.87
O=C(NC1=CSC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701220	0	32	-1.0	-43.36	274.33	3.24	-40.12
O=C(NC1=CSC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701220	1	32	-1.0	-43.39	274.39	3.26	-40.13
O=C(NC1=CSC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701221	0	29	-1.0	-51.78	258.46	2.30	-49.48
O=C(NC1=CSC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701221	1	29	-1.0	-51.81	258.52	2.32	-49.49
CSCC[C@H](NC(=O)NC1=CSC=C1)C1=N[N-]N=N1	REAL250004701222	0	32	-1.0	-45.20	301.98	2.26	-42.94
CSCC[C@H](NC(=O)NC1=CSC=C1)C1=NN=N[N-]1	REAL250004701222	1	32	-1.0	-45.17	302.04	2.28	-42.89
O=C(NC1=CSC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701223	0	29	-1.0	-42.79	260.01	2.37	-40.42
O=C(NC1=CSC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701223	1	29	-1.0	-42.81	260.09	2.38	-40.43
O=C(NC1=CSC=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701224	0	35	-1.0	-40.04	287.25	3.38	-36.66
O=C(NC1=CSC=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701224	1	35	-1.0	-40.05	287.27	3.40	-36.65
CCC1=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C(C)=NO1	REAL250004701225	0	37	-1.0	-53.97	309.36	2.81	-51.16
CCC1=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C(C)=NO1	REAL250004701225	1	37	-1.0	-53.98	309.42	2.81	-51.17
CCC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=NO1	REAL250004701226	0	37	-1.0	-44.21	310.85	2.91	-41.30
CCC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=NO1	REAL250004701226	1	37	-1.0	-44.17	310.92	2.92	-41.25
COC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NC=N1	REAL250004701227	0	34	-1.0	-55.30	291.99	1.36	-53.94
COC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NC=N1	REAL250004701227	1	34	-1.0	-55.25	291.93	1.33	-53.92
COC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NC=N1	REAL250004701228	0	34	-1.0	-46.06	293.37	1.41	-44.65
COC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NC=N1	REAL250004701228	1	34	-1.0	-46.09	293.29	1.40	-44.69
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)NC1=CC=CC=N1	REAL250004701229	0	34	-1.0	-59.83	299.33	4.50	-55.33
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)NC1=CC=CC=N1	REAL250004701229	1	34	-1.0	-59.84	299.27	4.47	-55.37
O=C(NC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701230	0	34	-1.0	-48.45	280.20	4.01	-44.44
O=C(NC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701230	1	34	-1.0	-48.44	280.14	3.99	-44.45
O=C(NC1=CC=CC=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701231	0	31	-1.0	-60.36	264.80	3.11	-57.25
O=C(NC1=CC=CC=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701231	1	31	-1.0	-60.33	264.74	3.10	-57.23
CSCC[C@H](NC(=O)NC1=CC=CC=N1)C1=NN=N[N-]1	REAL250004701232	0	34	-1.0	-52.79	308.33	3.07	-49.72
CSCC[C@H](NC(=O)NC1=CC=CC=N1)C1=N[N-]N=N1	REAL250004701232	1	34	-1.0	-52.75	308.27	3.06	-49.69
O=C(NC1=CC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701233	0	31	-1.0	-49.38	266.19	3.18	-46.20
O=C(NC1=CC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701233	1	31	-1.0	-49.38	266.11	3.17	-46.21
O=C(NC1=CC=CC=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701234	0	37	-1.0	-45.76	292.95	4.04	-41.72
O=C(NC1=CC=CC=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701234	1	37	-1.0	-45.77	292.91	4.04	-41.73
O=C(NC1=NOC=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701235	0	31	-1.0	-47.05	277.49	3.16	-43.89
O=C(NC1=NOC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701235	1	31	-1.0	-47.09	277.43	3.14	-43.95
O=C(NC1=NOC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701236	0	31	-1.0	-43.45	258.31	2.70	-40.75
O=C(NC1=NOC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701236	1	31	-1.0	-43.48	258.25	2.68	-40.80
CSCC[C@H](NC(=O)NC1=NOC=C1)C1=NN=N[N-]1	REAL250004701237	0	31	-1.0	-44.80	286.45	1.75	-43.05
CSCC[C@H](NC(=O)NC1=NOC=C1)C1=N[N-]N=N1	REAL250004701237	1	31	-1.0	-44.78	286.39	1.73	-43.05
O=C(NC1=NOC=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701238	0	34	-1.0	-46.08	266.46	3.56	-42.52
O=C(NC1=NOC=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701238	1	34	-1.0	-46.08	266.41	3.55	-42.53
CCC1=NOC(C)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701239	0	37	-1.0	-52.77	300.23	2.76	-50.01
CCC1=NOC(C)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701239	1	37	-1.0	-52.79	300.29	2.77	-50.02
CCC1=NOC(C)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701240	0	37	-1.0	-43.36	310.10	2.92	-40.44
CCC1=NOC(C)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701240	1	37	-1.0	-43.35	310.18	2.94	-40.41
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=CC=N1	REAL250004701241	0	37	-1.0	-43.81	300.57	3.14	-40.67
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=CC=N1	REAL250004701241	1	37	-1.0	-43.84	300.62	3.15	-40.69
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC=N1	REAL250004701242	0	34	-1.0	-54.16	284.99	2.26	-51.90
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC=N1	REAL250004701242	1	34	-1.0	-54.12	285.05	2.28	-51.84
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004701243	0	34	-1.0	-44.38	286.60	2.29	-42.09
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004701243	1	34	-1.0	-44.42	286.68	2.31	-42.11
O=C(NC1=CC=NC(Cl)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701244	0	31	-1.0	-53.57	280.60	2.06	-51.51
O=C(NC1=CC=NC(Cl)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701244	1	31	-1.0	-53.57	280.54	2.04	-51.53
O=C(NC1=CC=NC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701245	0	31	-1.0	-45.63	281.98	2.10	-43.53
O=C(NC1=CC=NC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701245	1	31	-1.0	-45.60	281.91	2.10	-43.50
CC1=CN=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701246	0	37	-1.0	-43.39	295.41	3.31	-40.08
CC1=CN=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701246	1	37	-1.0	-43.44	295.46	3.33	-40.11
CC1=CN=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701247	0	34	-1.0	-54.27	282.39	2.50	-51.77
CC1=CN=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701247	1	34	-1.0	-54.26	282.45	2.52	-51.74
CC1=CN=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701248	0	34	-1.0	-43.90	282.82	2.53	-41.37
CC1=CN=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701248	1	34	-1.0	-43.88	282.90	2.54	-41.34
O=C(NC1=CC=NC=C1F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701249	0	34	-1.0	-40.59	283.25	2.66	-37.93
O=C(NC1=CC=NC=C1F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701249	1	34	-1.0	-40.56	283.19	2.65	-37.91
O=C(NC1=CC=NC=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701250	0	31	-1.0	-49.33	269.34	1.77	-47.56
O=C(NC1=CC=NC=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701250	1	31	-1.0	-49.35	269.28	1.75	-47.60
O=C(NC1=CC=NC=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701251	0	31	-1.0	-40.79	270.87	1.81	-38.98
O=C(NC1=CC=NC=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701251	1	31	-1.0	-40.81	270.80	1.79	-39.02
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C(C)C=N1	REAL250004701252	0	37	-1.0	-53.46	303.16	3.05	-50.41
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C(C)C=N1	REAL250004701252	1	37	-1.0	-53.43	303.22	3.06	-50.37
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)C=N1	REAL250004701253	0	37	-1.0	-44.16	304.46	3.14	-41.02
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)C=N1	REAL250004701253	1	37	-1.0	-44.19	304.53	3.15	-41.04
CCC1=C(NC(=O)N2CCCC2C2=N[N-]N=N2)SC=N1	REAL250004701254	0	34	-1.0	-50.43	294.30	2.01	-48.42
CCC1=C(NC(=O)N2CCCC2C2=NN=N[N-]2)SC=N1	REAL250004701254	1	34	-1.0	-50.41	294.35	2.03	-48.38
CCC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)SC=N1	REAL250004701255	0	34	-1.0	-41.94	295.77	2.07	-39.87
CCC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)SC=N1	REAL250004701255	1	34	-1.0	-41.96	295.85	2.08	-39.88
CCC1=NC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701256	0	36	-1.0	-54.52	301.56	1.99	-52.53
CCC1=NC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701256	1	36	-1.0	-54.52	301.61	2.02	-52.50
CCC1=NC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701257	0	36	-1.0	-44.58	303.13	1.99	-42.59
CCC1=NC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701257	1	36	-1.0	-44.61	303.20	2.01	-42.60
CC1=CSC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701258	0	35	-1.0	-43.17	291.55	4.01	-39.16
CC1=CSC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701258	1	35	-1.0	-43.23	291.61	4.03	-39.20
CC1=CSC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701259	0	32	-1.0	-53.92	276.05	3.08	-50.84
CC1=CSC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701259	1	32	-1.0	-53.92	276.11	3.11	-50.81
CC1=CSC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701260	0	32	-1.0	-43.38	277.61	3.16	-40.22
CC1=CSC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701260	1	32	-1.0	-43.41	277.68	3.18	-40.23
CC1=CON=C1NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701261	0	34	-1.0	-47.92	301.99	4.07	-43.85
CC1=CON=C1NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701261	1	34	-1.0	-47.88	301.93	4.05	-43.83
CC1=CON=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701262	0	34	-1.0	-50.13	282.77	3.57	-46.56
CC1=CON=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701262	1	34	-1.0	-50.14	282.71	3.55	-46.59
CC1=CON=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701263	0	31	-1.0	-62.41	267.35	2.68	-59.73
CC1=CON=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701263	1	31	-1.0	-62.42	267.29	2.66	-59.76
CSCC[C@H](NC(=O)NC1=NOC=C1C)C1=NN=N[N-]1	REAL250004701264	0	34	-1.0	-54.24	310.96	2.65	-51.59
CSCC[C@H](NC(=O)NC1=NOC=C1C)C1=N[N-]N=N1	REAL250004701264	1	34	-1.0	-54.24	310.90	2.63	-51.61
CC1=CON=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701265	0	31	-1.0	-50.89	268.83	2.72	-48.17
CC1=CON=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701265	1	31	-1.0	-50.90	268.75	2.71	-48.19
CC1=CON=C1NC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004701266	0	37	-1.0	-58.76	291.30	4.56	-54.20
CC1=CON=C1NC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004701266	1	37	-1.0	-58.78	291.24	4.56	-54.22
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=NN1C	REAL250004701267	0	38	-1.0	-46.77	306.21	3.55	-43.22
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=NN1C	REAL250004701267	1	38	-1.0	-46.77	306.27	3.56	-43.21
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NN1C	REAL250004701268	0	35	-1.0	-55.97	289.90	2.60	-53.37
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NN1C	REAL250004701268	1	35	-1.0	-55.94	289.96	2.63	-53.31
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004701269	0	35	-1.0	-45.93	291.37	2.66	-43.27
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004701269	1	35	-1.0	-45.93	291.45	2.67	-43.26
CN1N=CN=C1NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701270	0	34	-1.0	-46.78	301.01	5.84	-40.94
CN1N=CN=C1NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701270	1	34	-1.0	-46.77	300.95	5.82	-40.95
CN1N=CN=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701271	0	34	-1.0	-48.93	281.80	5.35	-43.58
CN1N=CN=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701271	1	34	-1.0	-48.91	281.75	5.34	-43.57
CN1N=CN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701272	0	31	-1.0	-59.09	266.37	4.45	-54.64
CN1N=CN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701272	1	31	-1.0	-59.10	266.31	4.44	-54.66
CSCC[C@H](NC(=O)NC1=NC=NN1C)C1=NN=N[N-]1	REAL250004701273	0	34	-1.0	-51.59	309.99	4.42	-47.17
CSCC[C@H](NC(=O)NC1=NC=NN1C)C1=N[N-]N=N1	REAL250004701273	1	34	-1.0	-51.60	309.93	4.40	-47.20
CN1N=CN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701274	0	31	-1.0	-49.21	267.86	4.50	-44.71
CN1N=CN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701274	1	31	-1.0	-49.19	267.79	4.48	-44.71
CN1N=CN=C1NC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004701275	0	37	-1.0	-55.09	290.28	6.24	-48.85
CN1N=CN=C1NC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004701275	1	37	-1.0	-55.07	290.23	6.22	-48.85
CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1F	REAL250004701276	0	35	-1.0	-51.62	293.89	4.14	-47.48
CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1F	REAL250004701276	1	35	-1.0	-51.61	293.95	4.15	-47.46
CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1F	REAL250004701277	0	35	-1.0	-42.52	296.09	4.19	-38.33
CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1F	REAL250004701277	1	35	-1.0	-42.46	296.16	4.21	-38.25
CC1=NOC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701278	1	33	-1.0	-44.54	277.35	1.50	-43.04
CC1=NOC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701278	1	33	-1.0	-44.51	277.41	1.51	-43.00
CC1=NOC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701279	1	30	-1.0	-53.46	261.94	0.57	-52.89
CSCC[C@H](NC(=O)NC1=NC(C)=NO1)C1=N[N-]N=N1	REAL250004701280	1	33	-1.0	-46.67	305.53	0.55	-46.12
CSCC[C@H](NC(=O)NC1=NC(C)=NO1)C1=NN=N[N-]1	REAL250004701280	1	33	-1.0	-46.69	305.59	0.56	-46.13
CC1=NOC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701281	1	30	-1.0	-44.16	263.39	0.66	-43.50
CC1=NOC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701281	1	30	-1.0	-44.12	263.47	0.67	-43.45
CC1=NOC(NC(=O)N2CCCCC2CC2=N[N-]N=N2)=N1	REAL250004701282	1	36	-1.0	-51.30	285.59	2.04	-49.26
CC1=NOC(NC(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004701282	1	36	-1.0	-51.34	285.64	2.04	-49.30
O=C(NC1=CN=C2CCCC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701283	0	38	-1.0	-54.72	308.92	3.50	-51.22
O=C(NC1=CN=C2CCCC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701283	1	38	-1.0	-54.69	308.98	3.52	-51.17
O=C(NC1=CN=C2CCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701284	0	38	-1.0	-44.65	310.54	3.53	-41.12
O=C(NC1=CN=C2CCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701284	1	38	-1.0	-44.64	310.61	3.55	-41.09
O=C(NC1=CC=C(C2CC2)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701285	0	39	-1.0	-56.69	317.81	5.48	-51.21
O=C(NC1=CC=C(C2CC2)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701285	1	39	-1.0	-56.70	317.87	5.49	-51.21
O=C(NC1=CC=C(C2CC2)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701286	0	39	-1.0	-43.83	319.05	5.54	-38.29
O=C(NC1=CC=C(C2CC2)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701286	1	39	-1.0	-43.83	319.12	5.56	-38.27
CC1=CC=CC(F)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701287	0	35	-1.0	-59.15	298.68	4.40	-54.75
CC1=CC=CC(F)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701287	1	35	-1.0	-59.17	298.74	4.42	-54.75
CC1=CC=CC(F)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701288	0	35	-1.0	-46.33	300.06	4.46	-41.87
CC1=CC=CC(F)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701288	1	35	-1.0	-46.34	300.13	4.47	-41.87
CCN1N=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701289	0	38	-1.0	-44.17	306.06	3.87	-40.30
CCN1N=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701289	1	38	-1.0	-44.13	306.01	3.85	-40.28
CCN1N=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701290	0	35	-1.0	-53.76	290.61	2.96	-50.80
CCN1N=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701290	1	35	-1.0	-53.80	290.55	2.93	-50.87
CCN1N=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701291	0	35	-1.0	-44.42	292.10	3.01	-41.41
CCN1N=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701291	1	35	-1.0	-44.43	292.03	2.99	-41.44
CN1C=CN=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C1=O	REAL250004701292	0	34	-1.0	-61.39	289.72	2.02	-59.37
CN1C=CN=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C1=O	REAL250004701292	1	34	-1.0	-61.36	289.66	2.02	-59.34
CN1C=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C1=O	REAL250004701293	0	34	-1.0	-51.33	291.55	2.07	-49.26
CN1C=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C1=O	REAL250004701293	1	34	-1.0	-51.33	291.48	2.06	-49.27
CC1=NN(C)C(C)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701294	0	38	-1.0	-59.43	311.62	2.01	-57.42
CC1=NN(C)C(C)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701294	1	38	-1.0	-59.39	311.68	2.03	-57.36
CC1=NN(C)C(C)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701295	0	38	-1.0	-48.20	313.03	2.07	-46.13
CC1=NN(C)C(C)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701295	1	38	-1.0	-48.20	313.10	2.08	-46.12
O=C(NC1=CN(C(F)F)N=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701296	0	32	-1.0	-56.30	283.28	1.31	-54.99
O=C(NC1=CN(C(F)F)N=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701296	1	32	-1.0	-56.29	283.22	1.29	-55.00
O=C(NC1=CN(C(F)F)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701297	0	32	-1.0	-44.24	285.54	1.39	-42.85
O=C(NC1=CN(C(F)F)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701297	1	32	-1.0	-44.23	285.46	1.38	-42.85
CCC1=NN(C)C=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701298	0	38	-1.0	-52.69	312.84	2.49	-50.20
CCC1=NN(C)C=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701298	1	38	-1.0	-52.73	312.90	2.52	-50.21
CCC1=NN(C)C=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701299	0	38	-1.0	-43.83	314.31	2.54	-41.29
CCC1=NN(C)C=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701299	1	38	-1.0	-43.84	314.39	2.55	-41.29
O=C(NC1=CC=NC=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701300	0	34	-1.0	-44.74	297.77	3.09	-41.65
O=C(NC1=CC=NC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701300	1	34	-1.0	-44.73	297.71	3.07	-41.66
O=C(NC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701301	0	34	-1.0	-43.11	278.75	2.56	-40.55
O=C(NC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701301	1	34	-1.0	-43.16	278.81	2.58	-40.58
O=C(NC1=CC=NC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701302	0	31	-1.0	-52.32	263.66	1.61	-50.71
O=C(NC1=CC=NC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701302	1	31	-1.0	-52.31	263.72	1.64	-50.67
CSCC[C@H](NC(=O)NC1=CC=NC=C1)C1=N[N-]N=N1	REAL250004701303	0	34	-1.0	-47.52	307.14	1.58	-45.94
CSCC[C@H](NC(=O)NC1=CC=NC=C1)C1=NN=N[N-]1	REAL250004701303	1	34	-1.0	-47.57	307.20	1.59	-45.98
O=C(NC1=CC=NC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701304	0	31	-1.0	-44.13	264.99	1.68	-42.45
O=C(NC1=CC=NC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701304	1	31	-1.0	-44.12	265.07	1.70	-42.42
O=C(NC1=CC=NC=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701305	0	37	-1.0	-48.60	286.96	3.44	-45.16
O=C(NC1=CC=NC=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701305	1	37	-1.0	-48.60	287.01	3.45	-45.15
CC1=CC=NC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701306	0	37	-1.0	-45.58	295.49	3.30	-42.28
CC1=CC=NC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701306	1	37	-1.0	-45.61	295.54	3.31	-42.30
CC1=CC=NC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701307	0	34	-1.0	-56.20	281.47	2.42	-53.78
CC1=CC=NC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701307	1	34	-1.0	-56.21	281.53	2.44	-53.77
CC1=CC=NC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701308	0	34	-1.0	-46.70	283.85	2.50	-44.20
CC1=CC=NC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701308	1	34	-1.0	-46.69	283.93	2.51	-44.18
CC1=CC(C)=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701309	0	37	-1.0	-60.96	307.69	4.36	-56.60
CC1=CC(C)=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701309	1	37	-1.0	-60.99	307.75	4.37	-56.62
CC1=CC(C)=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701310	0	37	-1.0	-49.45	309.22	4.41	-45.04
CC1=CC(C)=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701310	1	37	-1.0	-49.46	309.29	4.42	-45.04
O=C(NC1=CC=CC(F)=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701311	0	34	-1.0	-42.95	283.89	3.33	-39.62
O=C(NC1=CC=CC(F)=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701311	1	34	-1.0	-42.93	283.84	3.32	-39.61
O=C(NC1=CC=CC(F)=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701312	0	31	-1.0	-65.25	271.24	3.05	-62.20
O=C(NC1=CC=CC(F)=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701312	1	31	-1.0	-65.23	271.18	3.03	-62.20
O=C(NC1=CC=CC(F)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701313	0	31	-1.0	-53.60	272.61	3.11	-50.49
O=C(NC1=CC=CC(F)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701313	1	31	-1.0	-53.60	272.54	3.09	-50.51
CN1N=CC=C1NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701314	0	35	-1.0	-43.12	303.43	3.47	-39.65
CN1N=CC=C1NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701314	1	35	-1.0	-43.08	303.38	3.45	-39.63
CN1N=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701315	0	35	-1.0	-44.62	284.22	2.98	-41.64
CN1N=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701315	1	35	-1.0	-44.59	284.16	2.97	-41.62
CN1N=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701316	0	32	-1.0	-53.99	268.81	2.09	-51.90
CN1N=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701316	1	32	-1.0	-53.99	268.75	2.06	-51.93
CSCC[C@H](NC(=O)NC1=CC=NN1C)C1=NN=N[N-]1	REAL250004701317	0	35	-1.0	-47.23	312.42	2.05	-45.18
CSCC[C@H](NC(=O)NC1=CC=NN1C)C1=N[N-]N=N1	REAL250004701317	1	35	-1.0	-47.17	312.36	2.03	-45.14
CN1N=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701318	0	32	-1.0	-44.70	270.29	2.14	-42.56
CN1N=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701318	1	32	-1.0	-44.65	270.22	2.13	-42.52
CN1N=CC=C1NC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004701319	0	38	-1.0	-51.04	292.81	3.98	-47.06
CN1N=CC=C1NC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004701319	1	38	-1.0	-51.09	292.76	3.97	-47.12
CC1=NN=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701320	0	36	-1.0	-43.42	290.38	2.23	-41.19
CC1=NN=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701320	1	36	-1.0	-43.40	290.44	2.25	-41.15
CC1=NN=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701321	0	33	-1.0	-51.66	277.42	1.40	-50.26
CC1=NN=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701321	1	33	-1.0	-51.65	277.48	1.42	-50.23
CC1=NN=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701322	0	33	-1.0	-43.62	277.94	1.42	-42.20
CC1=NN=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701322	1	33	-1.0	-43.59	278.01	1.44	-42.15
CC1=CC=NC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701323	0	37	-1.0	-43.25	298.85	4.04	-39.21
CC1=CC=NC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701323	1	37	-1.0	-43.27	298.90	4.06	-39.21
CC1=CC=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701324	0	34	-1.0	-60.02	286.09	3.78	-56.24
CC1=CC=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701324	1	34	-1.0	-60.05	286.15	3.80	-56.25
CC1=CC=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701325	0	34	-1.0	-48.95	287.61	3.82	-45.13
CC1=CC=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701325	1	34	-1.0	-48.94	287.68	3.84	-45.10
CC1=CC=CN=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701326	0	37	-1.0	-48.50	298.01	4.79	-43.71
CC1=CC=CN=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701326	1	37	-1.0	-48.47	297.96	4.78	-43.69
CC1=CC=CN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701327	0	34	-1.0	-60.77	282.54	3.89	-56.88
CC1=CC=CN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701327	1	34	-1.0	-60.78	282.48	3.89	-56.89
CC1=CC=CN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701328	0	34	-1.0	-49.34	284.04	3.94	-45.40
CC1=CC=CN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701328	1	34	-1.0	-49.35	283.97	3.93	-45.42
CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701329	0	37	-1.0	-49.13	301.78	4.60	-44.53
CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701329	1	37	-1.0	-49.16	301.84	4.62	-44.54
CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701330	0	34	-1.0	-61.09	286.35	3.69	-57.40
CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701330	1	34	-1.0	-61.08	286.41	3.71	-57.37
CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701331	0	34	-1.0	-49.83	287.73	3.75	-46.08
CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701331	1	34	-1.0	-49.88	287.80	3.77	-46.11
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)N=C1	REAL250004701332	0	37	-1.0	-48.72	301.68	4.67	-44.05
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)N=C1	REAL250004701332	1	37	-1.0	-48.68	301.63	4.65	-44.03
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=C1	REAL250004701333	0	34	-1.0	-60.61	286.10	3.75	-56.86
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=C1	REAL250004701333	1	34	-1.0	-60.59	286.05	3.72	-56.87
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004701334	0	34	-1.0	-49.40	287.64	3.80	-45.60
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004701334	1	34	-1.0	-49.43	287.56	3.79	-45.64
O=C(NC1=CC=C(F)C=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701335	0	34	-1.0	-46.87	286.52	4.07	-42.80
O=C(NC1=CC=C(F)C=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701335	1	34	-1.0	-46.85	286.47	4.05	-42.80
O=C(NC1=CC=C(F)C=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701336	0	31	-1.0	-58.59	271.24	3.18	-55.41
O=C(NC1=CC=C(F)C=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701336	1	31	-1.0	-58.59	271.18	3.16	-55.43
O=C(NC1=CC=C(F)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701337	0	31	-1.0	-48.37	272.62	3.22	-45.15
O=C(NC1=CC=C(F)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701337	1	31	-1.0	-48.40	272.54	3.21	-45.19
COC1=CC=CN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701338	0	35	-1.0	-60.27	293.24	2.54	-57.73
COC1=CC=CN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701338	1	35	-1.0	-60.28	293.19	2.53	-57.75
COC1=CC=CN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701339	0	35	-1.0	-49.00	294.74	2.58	-46.42
COC1=CC=CN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701339	1	35	-1.0	-49.00	294.66	2.57	-46.43
O=C(NC1=NN2C=CC=CC2=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701340	0	34	-1.0	-65.41	292.68	5.58	-59.83
O=C(NC1=NN2C=CC=CC2=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701340	1	34	-1.0	-65.44	292.62	5.56	-59.88
O=C(NC1=NN2C=CC=CC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701341	0	34	-1.0	-53.77	294.17	5.63	-48.14
O=C(NC1=NN2C=CC=CC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701341	1	34	-1.0	-53.82	294.09	5.62	-48.20
O=C(NC1=CSC(Cl)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701346	0	29	-1.0	-51.91	275.50	2.92	-48.99
O=C(NC1=CSC(Cl)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701346	1	29	-1.0	-51.90	275.56	2.93	-48.97
O=C(NC1=CSC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701347	0	29	-1.0	-43.44	276.86	2.99	-40.45
O=C(NC1=CSC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701347	1	29	-1.0	-43.51	276.93	3.00	-40.51
COC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=N1	REAL250004701348	0	34	-1.0	-64.45	292.06	0.06	-64.39
COC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=N1	REAL250004701348	1	34	-1.0	-64.47	292.00	0.05	-64.42
COC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004701349	0	34	-1.0	-53.45	293.42	0.12	-53.33
COC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004701349	1	34	-1.0	-53.46	293.34	0.11	-53.35
O=C(NC1=C(Cl)SC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701350	0	29	-1.0	-48.62	272.74	2.96	-45.66
O=C(NC1=C(Cl)SC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701350	1	29	-1.0	-48.65	272.80	2.98	-45.67
O=C(NC1=C(Cl)SC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701351	0	29	-1.0	-39.86	274.10	3.01	-36.85
O=C(NC1=C(Cl)SC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701351	1	29	-1.0	-39.89	274.17	3.02	-36.87
CC[C@H](NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)(F)F	REAL250004701352	0	34	-1.0	-54.30	290.89	2.52	-51.78
CC[C@H](NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)(F)F	REAL250004701352	1	34	-1.0	-54.31	290.95	2.54	-51.77
CC[C@H](NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004701353	0	34	-1.0	-43.59	292.37	2.59	-41.00
CC[C@H](NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004701353	1	34	-1.0	-43.61	292.44	2.60	-41.01
O=C(NC1=CC=C(Cl)C=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701354	0	31	-1.0	-58.00	281.57	3.61	-54.39
O=C(NC1=CC=C(Cl)C=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701354	1	31	-1.0	-57.99	281.51	3.59	-54.40
O=C(NC1=CC=C(Cl)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701355	0	31	-1.0	-47.79	282.95	3.65	-44.14
O=C(NC1=CC=C(Cl)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701355	1	31	-1.0	-47.78	282.88	3.64	-44.14
CC1=CN=NC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701356	0	36	-1.0	-46.59	290.60	2.24	-44.35
CC1=CN=NC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701356	1	36	-1.0	-46.58	290.66	2.26	-44.32
CC1=CN=NC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701357	0	33	-1.0	-55.82	276.62	1.33	-54.49
CC1=CN=NC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701357	1	33	-1.0	-55.83	276.67	1.36	-54.47
CC1=CN=NC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701358	0	33	-1.0	-47.39	277.98	1.41	-45.98
CC1=CN=NC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701358	1	33	-1.0	-47.34	278.05	1.42	-45.92
CC1=NC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701359	0	36	-1.0	-42.60	293.96	3.17	-39.43
CC1=NC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701359	1	36	-1.0	-42.60	294.02	3.18	-39.42
CC1=NC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701360	0	33	-1.0	-59.17	281.43	2.82	-56.35
CC1=NC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701360	1	33	-1.0	-59.17	281.49	2.83	-56.34
CC1=NC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701361	0	33	-1.0	-49.08	282.80	2.88	-46.20
CC1=NC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701361	1	33	-1.0	-49.04	282.87	2.90	-46.14
O=C(NC1=C2NC=CC2=CC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701362	0	36	-1.0	-58.01	299.93	3.44	-54.57
O=C(NC1=C2NC=CC2=CC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701362	1	36	-1.0	-58.00	299.87	3.42	-54.58
O=C(NC1=C2NC=CC2=CC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701363	0	36	-1.0	-46.30	300.66	3.46	-42.84
O=C(NC1=C2NC=CC2=CC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701363	1	36	-1.0	-46.30	300.73	3.48	-42.82
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)NC1=CC=NC=N1	REAL250004701364	0	33	-1.0	-59.07	294.18	4.31	-54.76
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)NC1=CC=NC=N1	REAL250004701364	1	33	-1.0	-59.04	294.13	4.28	-54.76
O=C(NC1=CC=NC=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701365	0	33	-1.0	-47.96	275.05	3.83	-44.13
O=C(NC1=CC=NC=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701365	1	33	-1.0	-47.96	274.99	3.81	-44.15
O=C(NC1=CC=NC=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701366	0	30	-1.0	-58.70	259.65	2.89	-55.81
O=C(NC1=CC=NC=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701366	1	30	-1.0	-58.68	259.59	2.88	-55.80
CSCC[C@H](NC(=O)NC1=CC=NC=N1)C1=NN=N[N-]1	REAL250004701367	0	33	-1.0	-51.45	303.19	2.87	-48.58
CSCC[C@H](NC(=O)NC1=CC=NC=N1)C1=N[N-]N=N1	REAL250004701367	1	33	-1.0	-51.46	303.13	2.86	-48.60
O=C(NC1=CC=NC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701368	0	30	-1.0	-48.76	261.03	2.97	-45.79
O=C(NC1=CC=NC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701368	1	30	-1.0	-48.74	260.96	2.95	-45.79
O=C(NC1=CC=NC=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701369	0	36	-1.0	-43.94	287.85	3.82	-40.12
O=C(NC1=CC=NC=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701369	1	36	-1.0	-43.92	287.82	3.81	-40.11
COC1=NC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701370	0	34	-1.0	-65.02	291.83	-0.17	-65.19
COC1=NC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701370	1	34	-1.0	-64.98	291.77	-0.19	-65.17
COC1=NC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701371	0	34	-1.0	-53.78	293.20	-0.12	-53.90
COC1=NC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701371	1	34	-1.0	-53.75	293.12	-0.12	-53.87
CC1=C(C)SC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701372	0	34	-1.0	-50.16	293.50	2.86	-47.30
CC1=C(C)SC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701372	1	34	-1.0	-50.17	293.56	2.86	-47.31
CC1=C(C)SC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701373	0	34	-1.0	-48.71	298.47	3.39	-45.32
CC1=C(C)SC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701373	1	34	-1.0	-48.74	298.54	3.41	-45.33
CC1=CSC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701374	0	34	-1.0	-41.76	290.11	3.07	-38.69
CC1=CSC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701374	1	34	-1.0	-41.76	290.17	3.08	-38.68
CC1=CSC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701375	0	31	-1.0	-48.99	274.67	2.14	-46.85
CC1=CSC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701375	1	31	-1.0	-49.01	274.72	2.16	-46.85
CC1=CSC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701376	0	31	-1.0	-40.68	276.13	2.19	-38.49
CC1=CSC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701376	1	31	-1.0	-40.68	276.21	2.20	-38.48
COC1=CN=C(NC(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004701377	0	32	-1.0	-58.70	287.52	1.54	-57.16
COC1=CN=C(NC(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004701377	1	32	-1.0	-58.72	287.46	1.53	-57.19
COC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004701378	0	32	-1.0	-48.03	289.01	1.59	-46.44
COC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004701378	1	32	-1.0	-48.06	288.94	1.58	-46.48
N#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004701379	0	35	-1.0	-47.67	300.00	2.77	-44.90
N#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004701379	1	35	-1.0	-47.69	299.95	2.75	-44.94
N#CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701380	0	32	-1.0	-50.18	284.62	1.93	-48.25
N#CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701380	1	32	-1.0	-50.19	284.57	1.91	-48.28
N#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701381	0	32	-1.0	-43.73	286.01	1.98	-41.75
N#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701381	1	32	-1.0	-43.67	285.94	1.98	-41.69
CN1N=NC=C1NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701382	0	34	-1.0	-44.67	298.71	2.11	-42.56
CN1N=NC=C1NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701382	1	34	-1.0	-44.66	298.65	2.08	-42.58
CN1N=NC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701383	0	34	-1.0	-45.86	279.51	1.63	-44.23
CN1N=NC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701383	1	34	-1.0	-45.87	279.46	1.61	-44.26
CN1N=NC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701384	0	31	-1.0	-54.96	264.06	0.72	-54.24
CN1N=NC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701384	1	31	-1.0	-54.94	264.01	0.70	-54.24
CSCC[C@H](NC(=O)NC1=CN=NN1C)C1=NN=N[N-]1	REAL250004701385	0	34	-1.0	-48.12	307.68	0.68	-47.44
CSCC[C@H](NC(=O)NC1=CN=NN1C)C1=N[N-]N=N1	REAL250004701385	1	34	-1.0	-48.20	307.62	0.67	-47.53
CN1N=NC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701386	0	31	-1.0	-46.11	265.56	0.77	-45.34
CN1N=NC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701386	1	31	-1.0	-46.10	265.48	0.75	-45.35
CN1N=NC=C1NC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004701387	0	37	-1.0	-52.95	288.07	2.61	-50.34
CN1N=NC=C1NC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004701387	1	37	-1.0	-52.92	288.02	2.60	-50.32
CCC1=NN(C)C=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701388	0	38	-1.0	-52.69	312.84	2.49	-50.20
CCC1=NN(C)C=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701388	1	38	-1.0	-52.73	312.90	2.52	-50.21
CCC1=NN(C)C=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701389	0	38	-1.0	-43.83	314.31	2.54	-41.29
CCC1=NN(C)C=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701389	1	38	-1.0	-43.84	314.39	2.55	-41.29
O=C(NC1=CC=C2C=CNC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701390	0	36	-1.0	-56.15	300.15	3.39	-52.76
O=C(NC1=CC=C2C=CNC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701390	1	36	-1.0	-56.18	300.21	3.40	-52.78
O=C(NC1=CC=C2C=CNC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701391	0	36	-1.0	-46.86	301.52	3.45	-43.41
O=C(NC1=CC=C2C=CNC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701391	1	36	-1.0	-46.84	301.59	3.46	-43.38
CC(C)N1C=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701392	0	38	-1.0	-54.62	310.67	3.52	-51.10
CC(C)N1C=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701392	1	38	-1.0	-54.60	310.61	3.50	-51.10
CC(C)N1C=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701393	0	38	-1.0	-44.74	312.19	3.58	-41.16
CC(C)N1C=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701393	1	38	-1.0	-44.77	312.12	3.57	-41.20
O=C(NC1=CN=CC(F)=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701394	0	34	-1.0	-42.74	285.25	2.63	-40.11
O=C(NC1=CN=CC(F)=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701394	1	34	-1.0	-42.79	285.19	2.61	-40.18
O=C(NC1=CN=CC(F)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701395	0	31	-1.0	-52.05	269.74	1.72	-50.33
O=C(NC1=CN=CC(F)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701395	1	31	-1.0	-52.05	269.68	1.71	-50.34
O=C(NC1=CN=CC(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701396	0	31	-1.0	-43.63	271.53	1.75	-41.88
O=C(NC1=CN=CC(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701396	1	31	-1.0	-43.62	271.46	1.74	-41.88
COC1=NN(C)C=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701397	0	36	-1.0	-51.12	303.60	-0.90	-52.02
COC1=NN(C)C=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701397	1	36	-1.0	-51.14	303.54	-0.92	-52.06
COC1=NN(C)C=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701398	0	36	-1.0	-42.83	305.10	-0.85	-43.68
COC1=NN(C)C=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701398	1	36	-1.0	-42.79	305.02	-0.87	-43.66
O=C(NC1=CC2=NC=CN2C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701399	0	35	-1.0	-53.32	297.85	3.98	-49.34
O=C(NC1=CC2=NC=CN2C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701399	1	35	-1.0	-53.28	297.91	4.00	-49.28
O=C(NC1=CC2=NC=CN2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701400	0	35	-1.0	-46.26	299.27	4.03	-42.23
O=C(NC1=CC2=NC=CN2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701400	1	35	-1.0	-46.24	299.34	4.05	-42.19
CC1=CC=NC(C)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701401	0	37	-1.0	-52.98	304.20	3.15	-49.83
CC1=CC=NC(C)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701401	1	37	-1.0	-53.01	304.26	3.17	-49.84
CC1=CC=NC(C)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701402	0	37	-1.0	-43.44	301.59	2.90	-40.54
CC1=CC=NC(C)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701402	1	37	-1.0	-43.43	301.66	2.92	-40.51
COC1=CC=NN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701403	0	34	-1.0	-64.38	288.52	1.27	-63.11
COC1=CC=NN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701403	1	34	-1.0	-64.39	288.46	1.25	-63.14
COC1=CC=NN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701404	0	34	-1.0	-52.44	290.00	1.31	-51.13
COC1=CC=NN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701404	1	34	-1.0	-52.43	289.92	1.30	-51.13
O=C(NC1=NSN=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701405	0	30	-1.0	-40.16	261.07	1.36	-38.80
O=C(NC1=NSN=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701405	1	30	-1.0	-40.16	261.02	1.35	-38.81
O=C(NC1=NSN=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701406	0	27	-1.0	-57.34	248.91	0.74	-56.60
O=C(NC1=NSN=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701406	1	27	-1.0	-57.32	248.85	0.73	-56.59
O=C(NC1=NSN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701407	0	27	-1.0	-47.85	250.42	0.80	-47.05
O=C(NC1=NSN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701407	1	27	-1.0	-47.79	250.35	0.78	-47.01
O=C(NC1=NSN=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701408	0	33	-1.0	-52.95	272.99	2.50	-50.45
O=C(NC1=NSN=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701408	1	33	-1.0	-52.95	272.93	2.49	-50.46
O=C(NC(C(F)F)C1CC1)N1CCCC1C1=N[N-]N=N1	REAL250004701409	0	35	-1.0	-48.95	294.49	2.96	-45.99
O=C(NC(C(F)F)C1CC1)N1CCCC1C1=NN=N[N-]1	REAL250004701409	1	35	-1.0	-48.94	294.55	2.99	-45.95
O=C(NC(C(F)F)C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701410	0	35	-1.0	-44.32	289.98	2.85	-41.47
O=C(NC(C(F)F)C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701410	1	35	-1.0	-44.27	290.06	2.87	-41.40
COC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC=N1	REAL250004701411	0	35	-1.0	-56.13	295.93	0.10	-56.03
COC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC=N1	REAL250004701411	1	35	-1.0	-56.10	295.87	0.09	-56.01
COC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004701412	0	35	-1.0	-47.22	297.32	0.16	-47.06
COC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004701412	1	35	-1.0	-47.27	297.24	0.15	-47.12
O=C(NC1=NN2C=CC=CC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701413	0	35	-1.0	-59.38	295.36	4.15	-55.23
O=C(NC1=NN2C=CC=CC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701413	1	35	-1.0	-59.36	295.30	4.13	-55.23
O=C(NC1=NN2C=CC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701414	0	35	-1.0	-48.22	296.84	4.21	-44.01
O=C(NC1=NN2C=CC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701414	1	35	-1.0	-48.22	296.76	4.19	-44.03
O=C(NC1=CC(Cl)=CC=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701415	0	31	-1.0	-55.58	281.61	3.61	-51.97
O=C(NC1=CC(Cl)=CC=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701415	1	31	-1.0	-55.59	281.55	3.59	-52.00
O=C(NC1=CC(Cl)=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701416	0	31	-1.0	-45.99	282.98	3.67	-42.32
O=C(NC1=CC(Cl)=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701416	1	31	-1.0	-45.94	282.90	3.66	-42.28
CN1C=NN=C1NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701417	0	34	-1.0	-52.81	300.62	6.50	-46.31
CN1C=NN=C1NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701417	1	34	-1.0	-52.80	300.57	6.48	-46.32
CN1C=NN=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701418	0	34	-1.0	-55.20	281.45	6.03	-49.17
CN1C=NN=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701418	1	34	-1.0	-55.13	281.39	6.02	-49.11
CN1C=NN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701419	0	31	-1.0	-67.87	265.98	5.12	-62.75
CN1C=NN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701419	1	31	-1.0	-67.88	265.92	5.10	-62.78
CSCC[C@H](NC(=O)NC1=NN=CN1C)C1=NN=N[N-]1	REAL250004701420	0	34	-1.0	-59.24	309.60	5.08	-54.16
CSCC[C@H](NC(=O)NC1=NN=CN1C)C1=N[N-]N=N1	REAL250004701420	1	34	-1.0	-59.26	309.54	5.06	-54.20
CN1C=NN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701421	0	31	-1.0	-56.11	267.47	5.17	-50.94
CN1C=NN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701421	1	31	-1.0	-56.15	267.39	5.16	-50.99
CN1C=NN=C1NC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004701422	0	37	-1.0	-64.29	289.91	6.89	-57.40
CN1C=NN=C1NC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004701422	1	37	-1.0	-64.28	289.85	6.88	-57.40
CCN1N=NN=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701423	0	36	-1.0	-50.42	298.72	3.79	-46.63
CCN1N=NN=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701423	1	36	-1.0	-50.36	298.66	3.77	-46.59
CCN1N=NN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701424	0	33	-1.0	-61.20	283.26	2.87	-58.33
CCN1N=NN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701424	1	33	-1.0	-61.17	283.20	2.86	-58.31
CCN1N=NN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701425	0	33	-1.0	-50.80	284.72	2.93	-47.87
CCN1N=NN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701425	1	33	-1.0	-50.81	284.65	2.92	-47.89
CC1=NSC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701426	0	34	-1.0	-44.34	290.63	2.72	-41.62
CC1=NSC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701426	1	34	-1.0	-44.34	290.69	2.74	-41.60
CC1=NSC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701427	0	31	-1.0	-54.34	275.18	1.80	-52.54
CC1=NSC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701427	1	31	-1.0	-54.29	275.24	1.82	-52.47
CC1=NSC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701428	0	31	-1.0	-44.77	276.66	1.86	-42.91
CC1=NSC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701428	1	31	-1.0	-44.77	276.74	1.87	-42.90
O=C(NC1=CN2N=CN=C2C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701429	0	34	-1.0	-52.53	293.30	3.87	-48.66
O=C(NC1=CN2N=CN=C2C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701429	1	34	-1.0	-52.56	293.24	3.85	-48.71
O=C(NC1=CN2N=CN=C2C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701430	0	34	-1.0	-45.59	294.72	3.91	-41.68
O=C(NC1=CN2N=CN=C2C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701430	1	34	-1.0	-45.58	294.64	3.89	-41.69
N#CCC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701431	0	36	-1.0	-56.73	311.05	4.54	-52.19
N#CCC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701431	1	36	-1.0	-56.72	311.11	4.55	-52.17
N#CCC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701432	0	36	-1.0	-48.83	312.10	4.62	-44.21
N#CCC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701432	1	36	-1.0	-48.85	312.18	4.63	-44.22
O=C(NC1=CC=C2CCCC2=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701433	0	38	-1.0	-62.76	310.28	4.94	-57.82
O=C(NC1=CC=C2CCCC2=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701433	1	38	-1.0	-62.81	310.34	4.95	-57.86
O=C(NC1=CC=C2CCCC2=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701434	0	38	-1.0	-51.05	311.62	5.00	-46.05
O=C(NC1=CC=C2CCCC2=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701434	1	38	-1.0	-51.13	311.69	5.01	-46.12
O=C(NCC(F)F)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701435	0	31	-1.0	-42.24	282.03	2.24	-40.00
O=C(NCC(F)F)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701435	1	31	-1.0	-42.23	281.97	2.21	-40.02
O=C(NCC(F)F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701436	0	31	-1.0	-42.99	262.76	1.77	-41.22
O=C(NCC(F)F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701436	1	31	-1.0	-43.03	262.82	1.78	-41.25
CSCC[C@H](NC(=O)NCC(F)F)C1=N[N-]N=N1	REAL250004701437	0	31	-1.0	-45.83	290.95	0.81	-45.02
CSCC[C@H](NC(=O)NCC(F)F)C1=NN=N[N-]1	REAL250004701437	1	31	-1.0	-45.85	291.01	0.82	-45.03
O=C(NCC(F)F)N1CCCCC1CC1=N[N-]N=N1	REAL250004701438	0	34	-1.0	-47.21	271.24	2.63	-44.58
O=C(NCC(F)F)N1CCCCC1CC1=NN=N[N-]1	REAL250004701438	1	34	-1.0	-47.18	271.30	2.65	-44.53
CN1C=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC1=O	REAL250004701439	0	35	-1.0	-54.13	296.29	2.21	-51.92
CN1C=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC1=O	REAL250004701439	1	35	-1.0	-54.14	296.35	2.22	-51.92
CN1C=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004701440	0	35	-1.0	-48.23	297.67	2.26	-45.97
CN1C=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004701440	1	35	-1.0	-48.27	297.74	2.27	-46.00
O=C(NC1=CC=CC(C2CC2)=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701441	0	38	-1.0	-62.61	314.53	5.09	-57.52
O=C(NC1=CC=CC(C2CC2)=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701441	1	38	-1.0	-62.60	314.58	5.12	-57.48
O=C(NC1=CC=CC(C2CC2)=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701442	0	38	-1.0	-50.87	315.87	5.16	-45.71
O=C(NC1=CC=CC(C2CC2)=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701442	1	38	-1.0	-50.86	315.95	5.17	-45.69
O=C(NC1=CC=C(F)N=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701443	0	31	-1.0	-45.73	275.79	1.58	-44.15
O=C(NC1=CC=C(F)N=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701443	1	31	-1.0	-45.74	275.73	1.56	-44.18
O=C(NC1=CC=C(F)N=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701444	0	31	-1.0	-40.33	277.18	1.63	-38.70
O=C(NC1=CC=C(F)N=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701444	1	31	-1.0	-40.31	277.10	1.61	-38.70
CCC1=NOC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701445	1	36	-1.0	-44.22	298.84	2.11	-42.11
CCC1=NOC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701445	1	36	-1.0	-44.25	298.90	2.12	-42.13
CCC1=NOC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701446	1	33	-1.0	-53.25	283.40	1.18	-52.07
CCC1=NOC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701447	1	33	-1.0	-43.86	284.88	1.27	-42.59
CCC1=NOC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701447	1	33	-1.0	-43.87	284.95	1.28	-42.59
O=C(NC1=CC2=C(C=N1)CCC2)N1CCCC1C1=N[N-]N=N1	REAL250004701448	0	38	-1.0	-60.71	310.06	4.99	-55.72
O=C(NC1=CC2=C(C=N1)CCC2)N1CCCC1C1=NN=N[N-]1	REAL250004701448	1	38	-1.0	-60.71	310.11	5.01	-55.70
O=C(NC1=CC2=C(C=N1)CCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004701449	0	38	-1.0	-49.15	311.57	5.05	-44.10
O=C(NC1=CC2=C(C=N1)CCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004701449	1	38	-1.0	-49.16	311.64	5.07	-44.09
CC1=NC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=NN1C	REAL250004701450	0	37	-1.0	-51.77	303.01	5.04	-46.73
CC1=NC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=NN1C	REAL250004701450	1	37	-1.0	-51.74	303.07	5.06	-46.68
CC1=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NN1C	REAL250004701451	0	34	-1.0	-62.47	287.53	4.14	-58.33
CC1=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NN1C	REAL250004701451	1	34	-1.0	-62.48	287.59	4.16	-58.32
CC1=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004701452	0	34	-1.0	-50.90	288.98	4.35	-46.55
CC1=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004701452	1	34	-1.0	-50.94	289.05	4.37	-46.57
CC1=CN=C(C)N=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701453	0	36	-1.0	-59.48	299.45	3.60	-55.88
CC1=CN=C(C)N=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701453	1	36	-1.0	-59.53	299.50	3.62	-55.91
CC1=CN=C(C)N=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701454	0	36	-1.0	-48.81	300.91	3.66	-45.15
CC1=CN=C(C)N=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701454	1	36	-1.0	-48.83	300.98	3.67	-45.16
CN1C=NC(NC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)=N1	REAL250004701455	0	34	-1.0	-48.74	302.60	5.91	-42.83
CN1C=NC(NC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)=N1	REAL250004701455	1	34	-1.0	-48.71	302.54	5.88	-42.83
CN1C=NC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701456	0	34	-1.0	-50.80	283.40	5.42	-45.38
CN1C=NC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701456	1	34	-1.0	-50.80	283.34	5.40	-45.40
CN1C=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701457	0	31	-1.0	-60.55	267.97	4.53	-56.02
CN1C=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701457	1	31	-1.0	-60.54	267.91	4.50	-56.04
CSCC[C@H](NC(=O)NC1=NN(C)C=N1)C1=NN=N[N-]1	REAL250004701458	0	34	-1.0	-53.77	311.58	4.48	-49.29
CSCC[C@H](NC(=O)NC1=NN(C)C=N1)C1=N[N-]N=N1	REAL250004701458	1	34	-1.0	-53.75	311.52	4.47	-49.28
CN1C=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701459	0	31	-1.0	-50.39	269.49	4.59	-45.80
CN1C=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701459	1	31	-1.0	-50.39	269.41	4.58	-45.81
CN1C=NC(NC(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004701460	0	37	-1.0	-55.80	291.65	6.29	-49.51
CN1C=NC(NC(=O)N2CCCCC2CC2=N[N-]N=N2)=N1	REAL250004701460	1	37	-1.0	-55.80	291.59	6.28	-49.52
O=C(NC1=CC(C2CC2)=CC=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701461	0	38	-1.0	-58.97	314.22	5.19	-53.78
O=C(NC1=CC(C2CC2)=CC=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701461	1	38	-1.0	-58.96	314.27	5.21	-53.75
O=C(NC1=CC(C2CC2)=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701462	0	38	-1.0	-48.15	315.59	5.27	-42.88
O=C(NC1=CC(C2CC2)=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701462	1	38	-1.0	-48.13	315.66	5.28	-42.85
COC1=CN=CN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701463	0	34	-1.0	-57.38	288.31	2.28	-55.10
COC1=CN=CN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701463	1	34	-1.0	-57.35	288.26	2.28	-55.07
COC1=CN=CN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701464	0	34	-1.0	-46.98	289.79	2.35	-44.63
COC1=CN=CN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701464	1	34	-1.0	-46.99	289.72	2.33	-44.66
COC1=NN=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701465	0	34	-1.0	-48.92	289.98	-1.06	-49.98
COC1=NN=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701465	1	34	-1.0	-48.93	289.93	-1.08	-50.01
COC1=NN=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701466	0	34	-1.0	-41.93	291.40	-1.01	-42.94
COC1=NN=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701466	1	34	-1.0	-41.92	291.33	-1.03	-42.95
O=C(NC1=CC=NN=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701467	0	33	-1.0	-44.33	292.72	2.03	-42.30
O=C(NC1=CC=NN=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701467	1	33	-1.0	-44.35	292.67	2.01	-42.34
O=C(NC1=CC=NN=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701468	0	33	-1.0	-47.51	273.90	1.44	-46.07
O=C(NC1=CC=NN=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701468	1	33	-1.0	-47.48	273.84	1.42	-46.06
O=C(NC1=CC=NN=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701469	0	30	-1.0	-51.35	258.45	0.61	-50.74
O=C(NC1=CC=NN=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701469	1	30	-1.0	-51.38	258.39	0.59	-50.79
CSCC[C@H](NC(=O)NC1=CC=NN=C1)C1=NN=N[N-]1	REAL250004701470	0	33	-1.0	-45.35	302.14	0.55	-44.80
CSCC[C@H](NC(=O)NC1=CC=NN=C1)C1=N[N-]N=N1	REAL250004701470	1	33	-1.0	-45.33	302.08	0.54	-44.79
O=C(NC1=CC=NN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701471	0	30	-1.0	-43.55	259.80	0.67	-42.88
O=C(NC1=CC=NN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701471	1	30	-1.0	-43.53	259.73	0.66	-42.87
O=C(NC1=CC=NN=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701472	0	36	-1.0	-39.52	288.32	1.63	-37.89
O=C(NC1=CC=NN=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701472	1	36	-1.0	-39.50	288.27	1.61	-37.89
CC(C)C1=NOC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701473	1	36	-1.0	-53.35	304.24	1.64	-51.71
CC(C)C1=NOC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701474	1	36	-1.0	-43.82	305.70	1.72	-42.10
CC(C)C1=NOC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701474	1	36	-1.0	-43.85	305.77	1.74	-42.11
CCC1=CSC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701475	0	34	-1.0	-48.89	295.80	2.93	-45.96
CCC1=CSC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701475	1	34	-1.0	-48.95	295.86	2.95	-46.00
CCC1=CSC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701476	0	34	-1.0	-40.50	297.29	2.98	-37.52
CCC1=CSC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701476	1	34	-1.0	-40.54	297.36	2.99	-37.55
CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)N=NN1C	REAL250004701477	0	37	-1.0	-55.18	301.64	2.50	-52.68
CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)N=NN1C	REAL250004701477	1	37	-1.0	-55.19	301.70	2.51	-52.68
CC1=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=NN1C	REAL250004701478	0	34	-1.0	-68.73	287.08	1.61	-67.12
CC1=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=NN1C	REAL250004701478	1	34	-1.0	-68.70	287.14	1.63	-67.07
CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=NN1C	REAL250004701479	0	34	-1.0	-56.44	288.59	1.66	-54.78
CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=NN1C	REAL250004701479	1	34	-1.0	-56.49	288.67	1.67	-54.82
CC1=CC(C#N)=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701480	0	36	-1.0	-59.77	310.73	4.45	-55.32
CC1=CC(C#N)=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701480	1	36	-1.0	-59.81	310.79	4.46	-55.35
CC1=CC(C#N)=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701481	0	36	-1.0	-47.42	312.15	4.51	-42.91
CC1=CC(C#N)=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701481	1	36	-1.0	-47.46	312.23	4.51	-42.95
CN1N=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=CC1=O	REAL250004701482	0	34	-1.0	-60.64	291.68	1.60	-59.04
CN1N=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=CC1=O	REAL250004701482	1	34	-1.0	-60.70	291.73	1.62	-59.08
CN1N=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=CC1=O	REAL250004701483	0	34	-1.0	-51.83	293.15	1.66	-50.17
CN1N=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=CC1=O	REAL250004701483	1	34	-1.0	-51.86	293.22	1.67	-50.19
CCC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NN1C	REAL250004701484	0	38	-1.0	-56.04	311.95	3.34	-52.70
CCC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NN1C	REAL250004701484	1	38	-1.0	-56.03	312.01	3.37	-52.66
CCC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004701485	0	38	-1.0	-45.67	312.69	3.39	-42.28
CCC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004701485	1	38	-1.0	-45.68	312.76	3.40	-42.28
C[C@H](NC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(F)(F)F	REAL250004701486	0	34	-1.0	-41.14	288.05	2.66	-38.48
C[C@H](NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C(F)(F)F	REAL250004701486	1	34	-1.0	-41.13	288.10	2.68	-38.45
C[C@H](NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)(F)F	REAL250004701487	0	31	-1.0	-48.85	272.64	1.74	-47.11
C[C@H](NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)(F)F	REAL250004701487	1	31	-1.0	-48.87	272.70	1.74	-47.13
C[C@H](NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004701488	0	31	-1.0	-40.24	274.14	1.77	-38.47
C[C@H](NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004701488	1	31	-1.0	-40.19	274.21	1.79	-38.40
CN1C=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC1=O	REAL250004701489	0	34	-1.0	-56.94	290.05	3.37	-53.57
CN1C=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC1=O	REAL250004701489	1	34	-1.0	-56.94	289.99	3.37	-53.57
CN1C=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC1=O	REAL250004701490	0	34	-1.0	-49.74	291.53	3.44	-46.30
CN1C=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC1=O	REAL250004701490	1	34	-1.0	-49.67	291.46	3.43	-46.24
CCN1N=C(C)N=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701491	0	37	-1.0	-59.63	310.12	5.18	-54.45
CCN1N=C(C)N=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701491	1	37	-1.0	-59.66	310.18	5.20	-54.46
CCN1N=C(C)N=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701492	0	37	-1.0	-49.42	311.58	5.24	-44.18
CCN1N=C(C)N=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701492	1	37	-1.0	-49.45	311.65	5.25	-44.20
N#CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701493	0	35	-1.0	-44.11	298.45	3.69	-40.42
N#CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701493	1	35	-1.0	-44.11	298.39	3.67	-40.44
N#CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701494	0	32	-1.0	-67.07	285.78	3.40	-63.67
N#CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701494	1	32	-1.0	-67.12	285.72	3.39	-63.73
N#CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701495	0	32	-1.0	-55.72	287.17	3.46	-52.26
N#CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701495	1	32	-1.0	-55.71	287.10	3.45	-52.26
O=C(NC1=CC=CN=C1F)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701496	0	34	-1.0	-42.33	284.67	2.54	-39.79
O=C(NC1=CC=CN=C1F)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701496	1	34	-1.0	-42.34	284.61	2.53	-39.81
O=C(NC1=CC=CN=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701497	0	31	-1.0	-51.01	269.23	1.64	-49.37
O=C(NC1=CC=CN=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701497	1	31	-1.0	-51.02	269.18	1.63	-49.39
O=C(NC1=CC=CN=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701498	0	31	-1.0	-41.99	270.00	1.68	-40.31
O=C(NC1=CC=CN=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701498	1	31	-1.0	-41.94	269.92	1.67	-40.27
CC(C)N1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701499	0	38	-1.0	-58.58	310.93	2.54	-56.04
CC(C)N1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701499	1	38	-1.0	-58.56	310.87	2.52	-56.04
CC(C)N1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701500	0	38	-1.0	-47.82	312.41	2.58	-45.24
CC(C)N1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701500	1	38	-1.0	-47.79	312.33	2.57	-45.22
O=C(NC1=NC=C2NC=CC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701501	0	35	-1.0	-62.36	296.18	3.14	-59.22
O=C(NC1=NC=C2NC=CC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701501	1	35	-1.0	-62.36	296.24	3.16	-59.20
O=C(NC1=NC=C2NC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701502	0	35	-1.0	-51.31	297.55	3.19	-48.12
O=C(NC1=NC=C2NC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701502	1	35	-1.0	-51.31	297.62	3.21	-48.10
CC(C)(NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)(F)F	REAL250004701503	0	34	-1.0	-46.80	284.54	2.09	-44.71
CC(C)(NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)(F)F	REAL250004701503	1	34	-1.0	-46.84	284.59	2.11	-44.73
CC(C)(NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004701504	0	34	-1.0	-38.74	286.00	2.16	-36.58
CC(C)(NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004701504	1	34	-1.0	-38.83	286.07	2.16	-36.67
O=C(NC1=CC=CC(CC2=NN=N[N-]2)=C1)NC1=NC=CC=N1	REAL250004701505	0	33	-1.0	-56.59	294.12	4.87	-51.72
O=C(NC1=CC=CC(CC2=N[N-]N=N2)=C1)NC1=NC=CC=N1	REAL250004701505	1	33	-1.0	-56.60	294.06	4.84	-51.76
O=C(NC1=NC=CC=N1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701506	0	33	-1.0	-47.82	274.95	4.40	-43.42
O=C(NC1=NC=CC=N1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701506	1	33	-1.0	-47.81	274.89	4.39	-43.42
O=C(NC1=NC=CC=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701507	0	30	-1.0	-57.77	259.49	3.47	-54.30
O=C(NC1=NC=CC=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701507	1	30	-1.0	-57.72	259.43	3.44	-54.28
CSCC[C@H](NC(=O)NC1=NC=CC=N1)C1=NN=N[N-]1	REAL250004701508	0	33	-1.0	-50.86	303.10	3.44	-47.42
CSCC[C@H](NC(=O)NC1=NC=CC=N1)C1=N[N-]N=N1	REAL250004701508	1	33	-1.0	-50.83	303.04	3.43	-47.40
O=C(NC1=NC=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701509	0	30	-1.0	-47.54	260.96	3.53	-44.01
O=C(NC1=NC=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701509	1	30	-1.0	-47.52	260.89	3.52	-44.00
O=C(NC1=NC=CC=N1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701510	0	36	-1.0	-52.71	283.17	5.25	-47.46
O=C(NC1=NC=CC=N1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701510	1	36	-1.0	-52.73	283.12	5.24	-47.49
CC1=NOC=C1NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701511	0	34	-1.0	-47.11	299.69	2.84	-44.27
CC1=NOC=C1NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701511	1	34	-1.0	-47.09	299.64	2.81	-44.28
CC1=NOC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701512	0	34	-1.0	-41.88	280.44	2.36	-39.52
CC1=NOC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701512	1	34	-1.0	-41.88	280.50	2.38	-39.50
CC1=NOC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701513	0	31	-1.0	-50.24	264.98	1.44	-48.80
CC1=NOC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701513	1	31	-1.0	-50.23	265.04	1.46	-48.77
CSCC[C@H](NC(=O)NC1=CON=C1C)C1=N[N-]N=N1	REAL250004701514	0	34	-1.0	-43.98	308.58	1.41	-42.57
CSCC[C@H](NC(=O)NC1=CON=C1C)C1=NN=N[N-]1	REAL250004701514	1	34	-1.0	-44.00	308.63	1.43	-42.57
CC1=NOC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701515	0	31	-1.0	-41.80	266.43	1.49	-40.31
CC1=NOC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701515	1	31	-1.0	-41.79	266.51	1.50	-40.29
CC1=NOC=C1NC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004701516	0	37	-1.0	-47.61	288.99	3.35	-44.26
CC1=NOC=C1NC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004701516	1	37	-1.0	-47.64	289.04	3.35	-44.29
N#CC1=C(NC(=O)N2CCCC2C2=N[N-]N=N2)SC=C1	REAL250004701517	0	30	-1.0	-46.60	278.21	2.91	-43.69
N#CC1=C(NC(=O)N2CCCC2C2=NN=N[N-]2)SC=C1	REAL250004701517	1	30	-1.0	-46.60	278.27	2.92	-43.68
N#CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)SC=C1	REAL250004701518	0	30	-1.0	-39.77	279.69	2.94	-36.83
N#CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)SC=C1	REAL250004701518	1	30	-1.0	-39.79	279.76	2.95	-36.84
CCC1=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NN1C	REAL250004701519	0	37	-1.0	-61.97	309.02	4.75	-57.22
CCC1=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NN1C	REAL250004701519	1	37	-1.0	-61.98	309.08	4.77	-57.21
CCC1=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NN1C	REAL250004701520	0	37	-1.0	-50.85	310.49	4.82	-46.03
CCC1=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NN1C	REAL250004701520	1	37	-1.0	-50.82	310.56	4.82	-46.00
O=C(NC1=CN=C2C=CC=CN12)N1CCCC1C1=NN=N[N-]1	REAL250004701521	0	35	-1.0	-61.86	294.72	4.84	-57.02
O=C(NC1=CN=C2C=CC=CN12)N1CCCC1C1=N[N-]N=N1	REAL250004701521	1	35	-1.0	-61.91	294.66	4.82	-57.09
O=C(NC1=CN=C2C=CC=CN12)N1CCC(C2=NN=N[N-]2)C1	REAL250004701522	0	35	-1.0	-50.23	296.19	4.88	-45.35
O=C(NC1=CN=C2C=CC=CN12)N1CCC(C2=N[N-]N=N2)C1	REAL250004701522	1	35	-1.0	-50.21	296.12	4.87	-45.34
CCN1C=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701523	0	38	-1.0	-45.96	307.44	3.92	-42.04
CCN1C=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701523	1	38	-1.0	-45.96	307.38	3.91	-42.05
CCN1C=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701524	0	35	-1.0	-55.10	292.03	3.02	-52.08
CCN1C=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701524	1	35	-1.0	-55.07	291.97	2.99	-52.08
CCN1C=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701525	0	35	-1.0	-45.35	293.51	3.06	-42.29
CCN1C=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701525	1	35	-1.0	-45.37	293.43	3.05	-42.32
CCN1N=CC(C)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701526	0	38	-1.0	-51.91	308.72	3.34	-48.57
CCN1N=CC(C)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701526	1	38	-1.0	-51.92	308.66	3.32	-48.60
CCN1N=CC(C)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701527	0	38	-1.0	-44.30	316.61	3.41	-40.89
CCN1N=CC(C)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701527	1	38	-1.0	-44.28	316.53	3.40	-40.88
CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)N(C)N=C1	REAL250004701528	0	38	-1.0	-43.80	305.39	3.35	-40.45
CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)N(C)N=C1	REAL250004701528	1	38	-1.0	-43.83	305.33	3.34	-40.49
CC1=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N(C)N=C1	REAL250004701529	0	35	-1.0	-52.43	291.03	2.40	-50.03
CC1=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N(C)N=C1	REAL250004701529	1	35	-1.0	-52.45	290.97	2.39	-50.06
CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)N=C1	REAL250004701530	0	35	-1.0	-43.11	288.18	2.44	-40.67
CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)N=C1	REAL250004701530	1	35	-1.0	-43.11	288.11	2.43	-40.68
COC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701531	0	35	-1.0	-59.89	297.01	1.87	-58.02
COC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701531	1	35	-1.0	-59.91	296.96	1.84	-58.07
COC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701532	0	35	-1.0	-49.30	298.39	1.92	-47.38
COC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701532	1	35	-1.0	-49.32	298.31	1.91	-47.41
COC1=NNC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701533	0	36	-1.0	-45.43	295.80	-0.37	-45.80
COC1=NNC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701533	1	36	-1.0	-45.42	295.86	-0.36	-45.78
COC1=NNC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701534	0	33	-1.0	-54.98	280.37	-1.29	-56.27
COC1=NNC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701534	1	33	-1.0	-54.98	280.43	-1.27	-56.25
COC1=NNC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701535	0	33	-1.0	-45.62	281.83	-1.23	-46.85
COC1=NNC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701535	1	33	-1.0	-45.61	281.90	-1.22	-46.83
O=C(NC1=CN(CCF)N=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701536	0	35	-1.0	-57.40	298.80	2.15	-55.25
O=C(NC1=CN(CCF)N=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701536	1	35	-1.0	-57.37	298.75	2.13	-55.24
O=C(NC1=CN(CCF)N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701537	0	35	-1.0	-47.42	300.29	2.19	-45.23
O=C(NC1=CN(CCF)N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701537	1	35	-1.0	-47.44	300.22	2.18	-45.26
O=C(NC1=CC=NC(F)=C1F)N1CCCC1C1=NN=N[N-]1	REAL250004701538	0	31	-1.0	-46.87	275.05	1.67	-45.20
O=C(NC1=CC=NC(F)=C1F)N1CCCC1C1=N[N-]N=N1	REAL250004701538	1	31	-1.0	-46.86	274.99	1.65	-45.21
O=C(NC1=CC=NC(F)=C1F)N1CCC(C2=NN=N[N-]2)C1	REAL250004701539	0	31	-1.0	-40.09	277.16	1.73	-38.36
O=C(NC1=CC=NC(F)=C1F)N1CCC(C2=N[N-]N=N2)C1	REAL250004701539	1	31	-1.0	-40.12	277.09	1.72	-38.40
O=C(NC1=CN2C=CN=C2N=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701540	0	34	-1.0	-62.19	292.88	4.50	-57.69
O=C(NC1=CN2C=CN=C2N=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701540	1	34	-1.0	-62.21	292.82	4.49	-57.72
O=C(NC1=CN2C=CN=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701541	0	34	-1.0	-51.95	294.27	4.55	-47.40
O=C(NC1=CN2C=CN=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701541	1	34	-1.0	-51.95	294.20	4.54	-47.41
CC1=CN(C)N=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701542	0	38	-1.0	-51.19	309.53	3.97	-47.22
CC1=CN(C)N=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701542	1	38	-1.0	-51.13	309.48	3.95	-47.18
CC1=CN(C)N=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701543	0	35	-1.0	-63.40	294.07	3.03	-60.37
CC1=CN(C)N=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701543	1	35	-1.0	-63.45	294.01	3.03	-60.42
CC1=CN(C)N=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701544	0	35	-1.0	-51.76	295.55	3.11	-48.65
CC1=CN(C)N=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701544	1	35	-1.0	-51.75	295.48	3.09	-48.66
O=C(NC1=CN2N=CC=C2N=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701545	0	34	-1.0	-55.37	294.01	2.31	-53.06
O=C(NC1=CN2N=CC=C2N=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701545	1	34	-1.0	-55.36	293.95	2.28	-53.08
O=C(NC1=CN2N=CC=C2N=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701546	0	34	-1.0	-46.41	295.05	2.34	-44.07
O=C(NC1=CN2N=CC=C2N=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701546	1	34	-1.0	-46.42	294.97	2.34	-44.08
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=CS1	REAL250004701547	0	35	-1.0	-43.74	296.16	4.05	-39.69
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=CS1	REAL250004701547	1	35	-1.0	-43.73	296.22	4.06	-39.67
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CS1	REAL250004701548	0	32	-1.0	-52.32	280.40	3.11	-49.21
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CS1	REAL250004701548	1	32	-1.0	-52.34	280.45	3.13	-49.21
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CS1	REAL250004701549	0	32	-1.0	-43.23	281.70	3.17	-40.06
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CS1	REAL250004701549	1	32	-1.0	-43.19	281.77	3.19	-40.00
N#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)N=C1	REAL250004701550	0	35	-1.0	-48.99	301.06	4.41	-44.58
N#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)N=C1	REAL250004701550	1	35	-1.0	-48.99	301.00	4.40	-44.59
N#CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=C1	REAL250004701551	0	32	-1.0	-58.89	285.49	3.49	-55.40
N#CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=C1	REAL250004701551	1	32	-1.0	-58.86	285.43	3.47	-55.39
N#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004701552	0	32	-1.0	-49.62	287.02	3.55	-46.07
N#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004701552	1	32	-1.0	-49.63	286.95	3.53	-46.10
O=C(NC1=NOC(C2CC2)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701553	0	35	-1.0	-50.25	296.36	4.17	-46.08
O=C(NC1=NOC(C2CC2)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701553	1	35	-1.0	-50.22	296.42	4.19	-46.03
O=C(NC1=NOC(C2CC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701554	0	35	-1.0	-41.33	297.81	4.23	-37.10
O=C(NC1=NOC(C2CC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701554	1	35	-1.0	-41.33	297.89	4.23	-37.10
O=C(NC1=CN=CC(Cl)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701555	0	31	-1.0	-51.20	280.07	2.15	-49.05
O=C(NC1=CN=CC(Cl)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701555	1	31	-1.0	-51.19	280.02	2.14	-49.05
O=C(NC1=CN=CC(Cl)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701556	0	31	-1.0	-42.97	281.87	2.17	-40.80
O=C(NC1=CN=CC(Cl)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701556	1	31	-1.0	-42.97	281.79	2.17	-40.80
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NC=C1C#N	REAL250004701557	0	35	-1.0	-58.08	304.73	4.00	-54.08
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NC=C1C#N	REAL250004701557	1	35	-1.0	-58.09	304.79	4.03	-54.06
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NC=C1C#N	REAL250004701558	0	35	-1.0	-48.79	306.25	4.06	-44.73
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NC=C1C#N	REAL250004701558	1	35	-1.0	-48.81	306.32	4.06	-44.75
N#CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=CC=N1	REAL250004701559	0	35	-1.0	-43.11	299.99	2.83	-40.28
N#CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=CC=N1	REAL250004701559	1	35	-1.0	-43.13	299.93	2.81	-40.32
N#CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC=N1	REAL250004701560	0	32	-1.0	-55.35	284.71	1.92	-53.43
N#CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC=N1	REAL250004701560	1	32	-1.0	-55.37	284.66	1.91	-53.46
N#CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004701561	0	32	-1.0	-48.17	286.10	1.98	-46.19
N#CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004701561	1	32	-1.0	-48.15	286.02	1.97	-46.18
COC1=CN=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701562	0	35	-1.0	-54.98	292.89	0.92	-54.06
COC1=CN=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701562	1	35	-1.0	-55.00	292.84	0.90	-54.10
COC1=CN=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701563	0	35	-1.0	-45.88	294.68	0.94	-44.94
COC1=CN=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701563	1	35	-1.0	-45.85	294.61	0.93	-44.92
CC1=CN=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C(C)=C1	REAL250004701564	0	37	-1.0	-60.94	304.00	4.54	-56.40
CC1=CN=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C(C)=C1	REAL250004701564	1	37	-1.0	-60.96	303.94	4.52	-56.44
CC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=C1	REAL250004701565	0	37	-1.0	-49.44	305.48	4.57	-44.87
CC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=C1	REAL250004701565	1	37	-1.0	-49.44	305.40	4.56	-44.88
N#CCC1=CC=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701566	0	35	-1.0	-66.96	306.92	4.28	-62.68
N#CCC1=CC=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701566	1	35	-1.0	-66.94	306.98	4.29	-62.65
N#CCC1=CC=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701567	0	35	-1.0	-55.75	308.44	4.31	-51.44
N#CCC1=CC=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701567	1	35	-1.0	-55.71	308.52	4.33	-51.38
CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=CS1	REAL250004701568	0	35	-1.0	-42.17	291.88	4.10	-38.07
CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=CS1	REAL250004701568	1	35	-1.0	-42.21	291.94	4.11	-38.10
CC1=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=CS1	REAL250004701569	0	32	-1.0	-52.59	276.39	3.18	-49.41
CC1=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=CS1	REAL250004701569	1	32	-1.0	-52.64	276.45	3.21	-49.43
CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=CS1	REAL250004701570	0	32	-1.0	-42.57	277.74	3.24	-39.33
CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=CS1	REAL250004701570	1	32	-1.0	-42.53	277.81	3.25	-39.28
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=NC(C)=N1	REAL250004701571	0	36	-1.0	-59.34	302.94	3.45	-55.89
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=NC(C)=N1	REAL250004701571	1	36	-1.0	-59.35	303.00	3.45	-55.90
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=NC(C)=N1	REAL250004701572	0	36	-1.0	-48.89	304.47	3.49	-45.40
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=NC(C)=N1	REAL250004701572	1	36	-1.0	-48.91	304.54	3.51	-45.40
O=C(NC1=CC=C2OC=CC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701573	0	35	-1.0	-59.64	295.89	3.73	-55.91
O=C(NC1=CC=C2OC=CC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701573	1	35	-1.0	-59.65	295.95	3.74	-55.91
O=C(NC1=CC=C2OC=CC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701574	0	35	-1.0	-47.87	297.55	3.76	-44.11
O=C(NC1=CC=C2OC=CC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701574	1	35	-1.0	-47.90	297.63	3.76	-44.14
O=C(NC1=CC=NS1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701575	0	31	-1.0	-44.53	268.94	2.13	-42.40
O=C(NC1=CC=NS1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701575	1	31	-1.0	-44.50	268.88	2.12	-42.38
O=C(NC1=CC=NS1)N1CCCC1C1=NN=N[N-]1	REAL250004701576	0	28	-1.0	-53.84	253.50	1.21	-52.63
O=C(NC1=CC=NS1)N1CCCC1C1=N[N-]N=N1	REAL250004701576	1	28	-1.0	-53.81	253.44	1.21	-52.60
CSCC[C@H](NC(=O)NC1=CC=NS1)C1=NN=N[N-]1	REAL250004701577	0	31	-1.0	-46.97	297.11	1.19	-45.78
CSCC[C@H](NC(=O)NC1=CC=NS1)C1=N[N-]N=N1	REAL250004701577	1	31	-1.0	-46.96	297.06	1.18	-45.78
O=C(NC1=CC=NS1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701578	0	28	-1.0	-44.54	254.99	1.28	-43.26
O=C(NC1=CC=NS1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701578	1	28	-1.0	-44.49	254.91	1.26	-43.23
O=C(NC1=CC=NS1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701579	0	34	-1.0	-49.46	277.43	3.01	-46.45
O=C(NC1=CC=NS1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701579	1	34	-1.0	-49.47	277.38	3.00	-46.47
C=CC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701580	0	39	-1.0	-43.38	310.46	5.53	-37.85
C=CC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701580	1	39	-1.0	-43.36	310.52	5.54	-37.82
C=CC1=CC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701581	0	36	-1.0	-55.67	296.76	4.63	-51.04
C=CC1=CC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701581	1	36	-1.0	-55.72	296.81	4.65	-51.07
C=CC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701582	0	36	-1.0	-43.95	298.15	4.67	-39.28
C=CC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701582	1	36	-1.0	-43.95	298.23	4.69	-39.26
CN1C=C(NC(=O)NC2=CC=CC(CC3=NN=N[N-]3)=C2)C=N1	REAL250004701583	0	35	-1.0	-46.25	305.32	2.54	-43.71
CN1C=C(NC(=O)NC2=CC=CC(CC3=N[N-]N=N3)=C2)C=N1	REAL250004701583	1	35	-1.0	-46.24	305.26	2.52	-43.72
CN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004701584	0	35	-1.0	-47.42	286.13	2.08	-45.34
CN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004701584	1	35	-1.0	-47.43	286.07	2.07	-45.36
CN1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701585	0	32	-1.0	-59.17	270.68	1.16	-58.01
CN1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701585	1	32	-1.0	-59.19	270.62	1.14	-58.05
CSCC[C@H](NC(=O)NC1=CN(C)N=C1)C1=NN=N[N-]1	REAL250004701586	0	35	-1.0	-51.72	314.30	1.13	-50.59
CSCC[C@H](NC(=O)NC1=CN(C)N=C1)C1=N[N-]N=N1	REAL250004701586	1	35	-1.0	-51.68	314.24	1.11	-50.57
CN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701587	0	32	-1.0	-48.57	272.18	1.20	-47.37
CN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701587	1	32	-1.0	-48.54	272.10	1.20	-47.34
CN1C=C(NC(=O)N2CCCCC2CC2=NN=N[N-]2)C=N1	REAL250004701588	0	38	-1.0	-54.43	294.73	2.96	-51.47
CN1C=C(NC(=O)N2CCCCC2CC2=N[N-]N=N2)C=N1	REAL250004701588	1	38	-1.0	-54.42	294.68	2.96	-51.46
O=C(NC1=NN(CCF)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701589	0	35	-1.0	-53.50	298.61	3.15	-50.35
O=C(NC1=NN(CCF)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701589	1	35	-1.0	-53.50	298.56	3.14	-50.36
O=C(NC1=NN(CCF)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701590	0	35	-1.0	-44.43	300.10	3.19	-41.24
O=C(NC1=NN(CCF)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701590	1	35	-1.0	-44.43	300.02	3.18	-41.25
CCC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=C1	REAL250004701591	0	37	-1.0	-60.35	307.74	4.52	-55.83
CCC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=C1	REAL250004701591	1	37	-1.0	-60.39	307.68	4.51	-55.88
CCC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004701592	0	37	-1.0	-49.09	309.14	4.57	-44.52
CCC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004701592	1	37	-1.0	-49.08	309.07	4.56	-44.52
N#CCC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701593	0	35	-1.0	-72.14	306.63	4.20	-67.94
N#CCC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701593	1	35	-1.0	-72.11	306.69	4.21	-67.90
N#CCC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701594	0	35	-1.0	-58.87	307.96	4.26	-54.61
N#CCC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701594	1	35	-1.0	-58.85	308.04	4.27	-54.58
CC(NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(F)F	REAL250004701595	0	34	-1.0	-43.25	300.97	3.00	-40.25
CC(NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(F)F	REAL250004701595	1	34	-1.0	-43.24	300.91	2.97	-40.27
CC(NC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(F)F	REAL250004701596	0	34	-1.0	-40.93	281.95	2.47	-38.46
CC(NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C(F)F	REAL250004701596	1	34	-1.0	-40.98	282.01	2.48	-38.50
CC(NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)F	REAL250004701597	0	31	-1.0	-51.57	266.23	1.57	-50.00
CC(NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)F	REAL250004701597	1	31	-1.0	-51.59	266.29	1.59	-50.00
CSCC[C@H](NC(=O)NC(C)C(F)F)C1=N[N-]N=N1	REAL250004701598	0	34	-1.0	-46.38	310.89	1.52	-44.86
CSCC[C@H](NC(=O)NC(C)C(F)F)C1=NN=N[N-]1	REAL250004701598	1	34	-1.0	-46.38	310.95	1.53	-44.85
CC(NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004701599	0	31	-1.0	-44.36	268.75	1.63	-42.73
CC(NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004701599	1	31	-1.0	-44.35	268.83	1.63	-42.72
CC(NC(=O)N1CCCCC1CC1=N[N-]N=N1)C(F)F	REAL250004701600	0	37	-1.0	-47.74	290.91	3.39	-44.35
CC(NC(=O)N1CCCCC1CC1=NN=N[N-]1)C(F)F	REAL250004701600	1	37	-1.0	-47.75	290.92	3.39	-44.36
COC1=NN(C)C(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701601	0	36	-1.0	-57.63	301.77	0.01	-57.62
COC1=NN(C)C(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701601	1	36	-1.0	-57.60	301.71	-0.01	-57.61
COC1=NN(C)C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701602	0	36	-1.0	-47.50	303.28	0.05	-47.45
COC1=NN(C)C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701602	1	36	-1.0	-47.54	303.21	0.04	-47.50
COC1=NSC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701603	0	32	-1.0	-48.54	283.77	-0.75	-49.29
COC1=NSC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701603	1	32	-1.0	-48.53	283.71	-0.76	-49.29
COC1=NSC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701604	0	32	-1.0	-40.29	285.15	-0.69	-40.98
COC1=NSC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701604	1	32	-1.0	-40.28	285.08	-0.71	-40.99
CN1N=NC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701605	0	33	-1.0	-48.68	278.39	2.60	-46.08
CN1N=NC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701605	1	33	-1.0	-48.70	278.33	2.59	-46.11
CN1N=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701606	0	30	-1.0	-58.78	262.93	1.70	-57.08
CN1N=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701606	1	30	-1.0	-58.76	262.87	1.67	-57.09
CSCC[C@H](NC(=O)NC1=NN(C)N=N1)C1=NN=N[N-]1	REAL250004701607	0	33	-1.0	-51.64	306.54	1.65	-49.99
CSCC[C@H](NC(=O)NC1=NN(C)N=N1)C1=N[N-]N=N1	REAL250004701607	1	33	-1.0	-51.62	306.48	1.64	-49.98
CN1N=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701608	0	30	-1.0	-48.46	264.41	1.75	-46.71
CN1N=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701608	1	30	-1.0	-48.49	264.34	1.74	-46.75
CN1N=NC(NC(=O)N2CCCCC2CC2=NN=N[N-]2)=N1	REAL250004701609	0	36	-1.0	-55.53	286.61	3.47	-52.06
CN1N=NC(NC(=O)N2CCCCC2CC2=N[N-]N=N2)=N1	REAL250004701609	1	36	-1.0	-55.56	286.55	3.46	-52.10
CCC(NC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(F)F	REAL250004701610	0	37	-1.0	-41.01	302.78	3.42	-37.59
CCC(NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C(F)F	REAL250004701610	1	37	-1.0	-41.03	302.83	3.43	-37.60
CCC(NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)F	REAL250004701611	0	34	-1.0	-48.82	287.32	2.52	-46.30
CCC(NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)F	REAL250004701611	1	34	-1.0	-48.76	287.38	2.54	-46.22
CCC(NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004701612	0	34	-1.0	-45.89	286.77	2.51	-43.38
CCC(NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004701612	1	34	-1.0	-45.90	286.84	2.52	-43.38
O=C(NC1=CSN=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701613	0	31	-1.0	-43.53	268.82	1.89	-41.64
O=C(NC1=CSN=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701613	1	31	-1.0	-43.51	268.77	1.87	-41.64
O=C(NC1=CSN=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701614	0	28	-1.0	-50.57	253.33	1.09	-49.48
O=C(NC1=CSN=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701614	1	28	-1.0	-50.57	253.27	1.06	-49.51
CSCC[C@H](NC(=O)NC1=CSN=C1)C1=NN=N[N-]1	REAL250004701615	0	31	-1.0	-45.43	296.82	1.03	-44.40
CSCC[C@H](NC(=O)NC1=CSN=C1)C1=N[N-]N=N1	REAL250004701615	1	31	-1.0	-45.44	296.76	1.02	-44.42
O=C(NC1=CSN=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701616	0	28	-1.0	-42.60	254.69	1.12	-41.48
O=C(NC1=CSN=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701616	1	28	-1.0	-42.57	254.62	1.10	-41.47
O=C(NC1=CSN=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701617	0	34	-1.0	-47.79	277.19	2.97	-44.82
O=C(NC1=CSN=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701617	1	34	-1.0	-47.83	277.14	2.97	-44.86
CN1N=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1Cl	REAL250004701618	0	32	-1.0	-52.47	286.43	1.53	-50.94
CN1N=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1Cl	REAL250004701618	1	32	-1.0	-52.41	286.37	1.51	-50.90
CN1N=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1Cl	REAL250004701619	0	32	-1.0	-42.89	287.93	1.57	-41.32
CN1N=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1Cl	REAL250004701619	1	32	-1.0	-42.83	287.86	1.56	-41.27
O=C(NC1=CSC=C1Cl)N1CCCC1C1=N[N-]N=N1	REAL250004701620	0	29	-1.0	-49.69	272.54	2.90	-46.79
O=C(NC1=CSC=C1Cl)N1CCCC1C1=NN=N[N-]1	REAL250004701620	1	29	-1.0	-49.71	272.60	2.92	-46.79
O=C(NC1=CSC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004701621	0	29	-1.0	-40.42	273.89	2.96	-37.46
O=C(NC1=CSC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004701621	1	29	-1.0	-40.41	273.97	2.98	-37.43
CC1=CON=C1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701622	0	37	-1.0	-46.25	305.77	2.39	-43.86
CC1=CON=C1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701622	1	37	-1.0	-46.29	305.83	2.41	-43.88
CC1=CON=C1CNC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701623	0	34	-1.0	-56.23	290.30	1.46	-54.77
CC1=CON=C1CNC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701623	1	34	-1.0	-56.25	290.36	1.47	-54.78
CC1=CON=C1CNC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701624	0	34	-1.0	-45.15	291.79	1.50	-43.65
CC1=CON=C1CNC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701624	1	34	-1.0	-45.16	291.86	1.52	-43.64
CC1=NC(C)=C(NC(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004701625	0	34	-1.0	-51.60	294.75	2.01	-49.59
CC1=NC(C)=C(NC(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004701625	1	34	-1.0	-51.61	294.81	2.03	-49.58
CC1=NC(C)=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004701626	0	34	-1.0	-42.82	296.22	2.06	-40.76
CC1=NC(C)=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004701626	1	34	-1.0	-42.84	296.29	2.08	-40.76
COC1=NN(C)C(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701627	0	36	-1.0	-57.63	301.77	0.01	-57.62
COC1=NN(C)C(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701627	1	36	-1.0	-57.60	301.71	-0.01	-57.61
COC1=NN(C)C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701628	0	36	-1.0	-47.50	303.28	0.05	-47.45
COC1=NN(C)C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701628	1	36	-1.0	-47.54	303.21	0.04	-47.50
O=C(NCC=C(Cl)Cl)N1CCCC1C1=N[N-]N=N1	REAL250004701629	0	29	-1.0	-50.56	277.94	2.15	-48.41
O=C(NCC=C(Cl)Cl)N1CCCC1C1=NN=N[N-]1	REAL250004701629	1	29	-1.0	-50.54	278.00	2.18	-48.36
O=C(NCC=C(Cl)Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004701630	0	29	-1.0	-42.59	279.39	2.21	-40.38
O=C(NCC=C(Cl)Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004701630	1	29	-1.0	-42.60	279.46	2.22	-40.38
O=C(NC1=CC=C(CO)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701631	0	36	-1.0	-54.89	301.56	0.69	-54.20
O=C(NC1=CC=C(CO)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701631	1	36	-1.0	-54.92	301.62	0.71	-54.21
O=C(NC1=CC=C(CO)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701632	0	36	-1.0	-46.09	302.68	0.78	-45.31
O=C(NC1=CC=C(CO)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701632	1	36	-1.0	-46.08	302.76	0.78	-45.30
CC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004701633	0	36	-1.0	-44.52	293.72	2.11	-42.41
CC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004701633	1	36	-1.0	-44.56	293.78	2.12	-42.44
CC1=CN=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701634	0	33	-1.0	-57.71	281.02	1.85	-55.86
CC1=CN=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701634	1	33	-1.0	-57.74	281.08	1.86	-55.88
CC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701635	0	33	-1.0	-47.97	282.51	1.92	-46.05
CC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701635	1	33	-1.0	-47.98	282.58	1.93	-46.05
O=C(NC1=CC=C[N+]([O-])=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701636	0	35	-1.0	-61.75	289.64	2.90	-58.85
O=C(NC1=CC=C[N+]([O-])=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701636	1	35	-1.0	-61.74	289.69	2.91	-58.83
O=C(NC1=CC=C[N+]([O-])=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701637	0	32	-1.0	-54.68	275.67	2.04	-52.64
O=C(NC1=CC=C[N+]([O-])=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701637	1	32	-1.0	-54.68	275.73	2.05	-52.63
O=C(NC1=CC=C[N+]([O-])=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701638	0	32	-1.0	-50.60	277.30	2.06	-48.54
O=C(NC1=CC=C[N+]([O-])=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701638	1	32	-1.0	-50.62	277.37	2.07	-48.55
CC(C)N1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701639	0	38	-1.0	-58.58	310.93	2.54	-56.04
CC(C)N1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701639	1	38	-1.0	-58.56	310.87	2.52	-56.04
CC(C)N1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701640	0	38	-1.0	-47.82	312.41	2.58	-45.24
CC(C)N1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701640	1	38	-1.0	-47.79	312.33	2.57	-45.22
O=C(NC1(C(F)(F)F)CC1)N1CCCC1C1=N[N-]N=N1	REAL250004701641	0	32	-1.0	-57.07	279.90	2.16	-54.91
O=C(NC1(C(F)(F)F)CC1)N1CCCC1C1=NN=N[N-]1	REAL250004701641	1	32	-1.0	-57.04	279.95	2.18	-54.86
O=C(NC1(C(F)(F)F)CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701642	0	32	-1.0	-44.96	281.44	2.22	-42.74
O=C(NC1(C(F)(F)F)CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701642	1	32	-1.0	-44.95	281.51	2.23	-42.72
CC(C)N1N=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701643	0	36	-1.0	-58.59	305.56	3.21	-55.38
CC(C)N1N=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701643	1	36	-1.0	-58.56	305.50	3.20	-55.36
CC(C)N1N=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701644	0	36	-1.0	-47.97	307.05	3.27	-44.70
CC(C)N1N=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701644	1	36	-1.0	-47.96	306.98	3.26	-44.70
O=C(NC1=CC=CC2=NC=CN21)N1CCCC1C1=N[N-]N=N1	REAL250004701645	0	35	-1.0	-56.45	295.05	4.47	-51.98
O=C(NC1=CC=CC2=NC=CN21)N1CCCC1C1=NN=N[N-]1	REAL250004701645	1	35	-1.0	-56.40	295.11	4.49	-51.91
O=C(NC1=CC=CC2=NC=CN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004701646	0	35	-1.0	-49.61	297.07	4.46	-45.15
O=C(NC1=CC=CC2=NC=CN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004701646	1	35	-1.0	-49.61	297.14	4.48	-45.13
O=C(NC1=CNC2=CC=CC=C12)N1CCCC1C1=NN=N[N-]1	REAL250004701647	0	36	-1.0	-53.32	299.70	3.46	-49.86
O=C(NC1=CNC2=CC=CC=C12)N1CCCC1C1=N[N-]N=N1	REAL250004701647	1	36	-1.0	-53.35	299.64	3.45	-49.90
O=C(NC1=CNC2=CC=CC=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004701648	0	36	-1.0	-43.51	301.11	3.49	-40.02
O=C(NC1=CNC2=CC=CC=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004701648	1	36	-1.0	-43.49	301.19	3.50	-39.99
O=C(NC1=NN2CCCC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701649	0	36	-1.0	-57.76	294.12	2.94	-54.82
O=C(NC1=NN2CCCC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701649	1	36	-1.0	-57.76	294.18	2.96	-54.80
O=C(NC1=NN2CCCC2=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701650	0	36	-1.0	-47.33	295.57	2.99	-44.34
O=C(NC1=NN2CCCC2=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701650	1	36	-1.0	-47.31	295.65	3.00	-44.31
C=C(C)C1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701651	0	39	-1.0	-57.01	324.72	5.27	-51.74
C=C(C)C1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701651	1	39	-1.0	-57.05	324.78	5.29	-51.76
C=C(C)C1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701652	0	39	-1.0	-45.24	326.46	5.30	-39.94
C=C(C)C1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701652	1	39	-1.0	-45.25	326.53	5.31	-39.94
C#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=C1	REAL250004701653	0	37	-1.0	-44.86	309.89	5.52	-39.34
C#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=C1	REAL250004701653	1	37	-1.0	-44.90	309.95	5.53	-39.37
C#CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1	REAL250004701654	0	34	-1.0	-53.92	296.00	4.56	-49.36
C#CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1	REAL250004701654	1	34	-1.0	-53.92	296.06	4.57	-49.35
C#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1	REAL250004701655	0	34	-1.0	-44.89	297.42	4.62	-40.27
C#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1	REAL250004701655	1	34	-1.0	-44.89	297.49	4.62	-40.27
CCN1C=NC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701656	0	37	-1.0	-50.36	304.95	6.30	-44.06
CCN1C=NC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701656	1	37	-1.0	-50.35	304.89	6.28	-44.07
CCN1C=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701657	0	34	-1.0	-60.50	289.55	5.41	-55.09
CCN1C=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701657	1	34	-1.0	-60.43	289.49	5.39	-55.04
CCN1C=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701658	0	34	-1.0	-50.27	291.07	5.47	-44.80
CCN1C=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701658	1	34	-1.0	-50.25	290.99	5.46	-44.79
O=C(NC1=CC=NN1C1CC1)N1CCCC1C1=NN=N[N-]1	REAL250004701659	0	36	-1.0	-54.55	300.41	3.76	-50.79
O=C(NC1=CC=NN1C1CC1)N1CCCC1C1=N[N-]N=N1	REAL250004701659	1	36	-1.0	-54.50	300.35	3.75	-50.75
O=C(NC1=CC=NN1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701660	0	36	-1.0	-44.72	301.89	3.82	-40.90
O=C(NC1=CC=NN1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701660	1	36	-1.0	-44.75	301.82	3.80	-40.95
O=C(NC1=NN(C(F)F)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701661	0	32	-1.0	-53.60	283.10	2.28	-51.32
O=C(NC1=NN(C(F)F)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701661	1	32	-1.0	-53.60	283.04	2.25	-51.35
O=C(NC1=NN(C(F)F)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701662	0	32	-1.0	-44.56	284.58	2.33	-42.23
O=C(NC1=NN(C(F)F)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701662	1	32	-1.0	-44.59	284.51	2.32	-42.27
O=C(NC1=CC=NC2=CC=NN21)N1CCCC1C1=NN=N[N-]1	REAL250004701663	0	34	-1.0	-59.51	293.31	3.13	-56.38
O=C(NC1=CC=NC2=CC=NN21)N1CCCC1C1=N[N-]N=N1	REAL250004701663	1	34	-1.0	-59.50	293.25	3.11	-56.39
O=C(NC1=CC=NC2=CC=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004701664	0	34	-1.0	-53.55	293.97	3.28	-50.27
O=C(NC1=CC=NC2=CC=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004701664	1	34	-1.0	-53.52	293.89	3.27	-50.25
NC(=O)C1=NNN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701665	0	32	-1.0	-55.60	280.20	-3.53	-59.13
NC(=O)C1=NNN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701665	1	32	-1.0	-55.63	280.26	-3.53	-59.16
NC(=O)C1=NNN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701666	0	32	-1.0	-46.00	281.67	-3.48	-49.48
NC(=O)C1=NNN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701666	1	32	-1.0	-45.96	281.74	-3.46	-49.42
CC1=CC=NC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701667	0	36	-1.0	-47.70	296.57	5.00	-42.70
CC1=CC=NC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701667	1	36	-1.0	-47.66	296.63	5.01	-42.65
CC1=CC=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701668	0	33	-1.0	-57.63	281.10	4.07	-53.56
CC1=CC=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701668	1	33	-1.0	-57.67	281.16	4.09	-53.58
CC1=CC=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701669	0	33	-1.0	-47.34	282.57	4.13	-43.21
CC1=CC=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701669	1	33	-1.0	-47.34	282.65	4.14	-43.20
CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)N(C)N=C1	REAL250004701670	0	38	-1.0	-43.80	305.39	3.35	-40.45
CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)N(C)N=C1	REAL250004701670	1	38	-1.0	-43.83	305.33	3.34	-40.49
CC1=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N(C)N=C1	REAL250004701671	0	35	-1.0	-52.43	291.03	2.40	-50.03
CC1=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N(C)N=C1	REAL250004701671	1	35	-1.0	-52.45	290.97	2.39	-50.06
CC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)N=C1	REAL250004701672	0	35	-1.0	-43.11	288.18	2.44	-40.67
CC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)N=C1	REAL250004701672	1	35	-1.0	-43.11	288.11	2.43	-40.68
CN1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C(Cl)=N1	REAL250004701673	0	32	-1.0	-48.88	287.50	1.58	-47.30
CN1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C(Cl)=N1	REAL250004701673	1	32	-1.0	-48.88	287.44	1.56	-47.32
CN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C(Cl)=N1	REAL250004701674	0	32	-1.0	-41.27	289.00	1.62	-39.65
CN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C(Cl)=N1	REAL250004701674	1	32	-1.0	-41.26	288.93	1.61	-39.65
COC1=NSC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701675	0	32	-1.0	-50.75	286.00	-0.69	-51.44
COC1=NSC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701675	1	32	-1.0	-50.76	285.94	-0.71	-51.47
COC1=NSC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701676	0	32	-1.0	-42.43	287.48	-0.64	-43.07
COC1=NSC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701676	1	32	-1.0	-42.41	287.41	-0.64	-43.05
O=C(NC1=CN=C(F)C(F)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701677	0	31	-1.0	-50.71	276.48	1.64	-49.07
O=C(NC1=CN=C(F)C(F)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701677	1	31	-1.0	-50.68	276.42	1.62	-49.06
O=C(NC1=CN=C(F)C(F)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701678	0	31	-1.0	-43.86	277.58	1.70	-42.16
O=C(NC1=CN=C(F)C(F)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701678	1	31	-1.0	-43.84	277.51	1.68	-42.16
O=C(NC1=CC=CC=C1Cl)N1CCCC1C1=N[N-]N=N1	REAL250004701679	0	32	-1.0	-51.70	283.45	4.01	-47.69
O=C(NC1=CC=CC=C1Cl)N1CCCC1C1=NN=N[N-]1	REAL250004701679	1	32	-1.0	-51.69	283.50	4.04	-47.65
O=C(NC1=CC=CC=C1Cl)N1CCC(C2=N[N-]N=N2)C1	REAL250004701680	0	32	-1.0	-41.84	284.84	4.07	-37.77
O=C(NC1=CC=CC=C1Cl)N1CCC(C2=NN=N[N-]2)C1	REAL250004701680	1	32	-1.0	-41.82	284.91	4.08	-37.74
CC1=NSC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701681	0	34	-1.0	-42.67	286.13	2.66	-40.01
CC1=NSC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701681	1	34	-1.0	-42.69	286.19	2.67	-40.02
CC1=NSC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701682	0	31	-1.0	-51.34	270.63	1.75	-49.59
CC1=NSC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701682	1	31	-1.0	-51.34	270.69	1.76	-49.58
CC1=NSC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701683	0	31	-1.0	-42.55	271.99	1.81	-40.74
CC1=NSC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701683	1	31	-1.0	-42.57	272.07	1.82	-40.75
CC1=CN=C(F)C(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701684	0	34	-1.0	-51.23	290.69	2.28	-48.95
CC1=CN=C(F)C(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701684	1	34	-1.0	-51.24	290.63	2.26	-48.98
CC1=CN=C(F)C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701685	0	34	-1.0	-42.27	292.20	2.31	-39.96
CC1=CN=C(F)C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701685	1	34	-1.0	-42.26	292.12	2.30	-39.96
CC1=NC(F)=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701686	0	34	-1.0	-50.12	287.84	2.39	-47.73
CC1=NC(F)=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701686	1	34	-1.0	-50.11	287.90	2.41	-47.70
CC1=NC(F)=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701687	0	34	-1.0	-42.55	289.21	2.45	-40.10
CC1=NC(F)=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701687	1	34	-1.0	-42.58	289.28	2.46	-40.12
N#CC1=CN=C(NC(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004701688	0	29	-1.0	-55.14	276.18	2.59	-52.55
N#CC1=CN=C(NC(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004701688	1	29	-1.0	-55.15	276.12	2.56	-52.59
N#CC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)S1	REAL250004701689	0	29	-1.0	-46.51	277.66	2.65	-43.86
N#CC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)S1	REAL250004701689	1	29	-1.0	-46.49	277.59	2.64	-43.85
CCCN1N=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701690	0	38	-1.0	-53.34	312.11	3.72	-49.62
CCCN1N=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701690	1	38	-1.0	-53.34	312.05	3.69	-49.65
CCCN1N=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701691	0	38	-1.0	-43.89	313.61	3.77	-40.12
CCCN1N=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701691	1	38	-1.0	-43.87	313.53	3.76	-40.11
COC1=CC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701692	0	36	-1.0	-55.42	297.30	2.78	-52.64
COC1=CC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701692	1	36	-1.0	-55.43	297.35	2.80	-52.63
COC1=CC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701693	0	36	-1.0	-44.24	298.68	2.85	-41.39
COC1=CC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701693	1	36	-1.0	-44.23	298.76	2.85	-41.38
CC1=CN=CC(C)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701694	0	37	-1.0	-52.95	306.89	3.29	-49.66
CC1=CN=CC(C)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701694	1	37	-1.0	-52.96	306.95	3.30	-49.66
CC1=CN=CC(C)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701695	0	37	-1.0	-43.43	302.57	3.05	-40.38
CC1=CN=CC(C)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701695	1	37	-1.0	-43.48	302.64	3.06	-40.42
CC1=NC=CN=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701696	0	36	-1.0	-47.60	292.94	2.88	-44.72
CC1=NC=CN=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701696	1	36	-1.0	-47.62	293.00	2.90	-44.72
CC1=NC=CN=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701697	0	33	-1.0	-58.05	277.46	1.99	-56.06
CC1=NC=CN=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701697	1	33	-1.0	-58.04	277.51	2.00	-56.04
CC1=NC=CN=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701698	0	33	-1.0	-48.04	278.93	2.04	-46.00
CC1=NC=CN=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701698	1	33	-1.0	-48.05	279.01	2.06	-45.99
O=C(NC1=CC=CC(CF)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701699	0	35	-1.0	-52.75	296.79	4.18	-48.57
O=C(NC1=CC=CC(CF)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701699	1	35	-1.0	-52.73	296.85	4.20	-48.53
O=C(NC1=CC=CC(CF)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701700	0	35	-1.0	-46.74	298.12	4.24	-42.50
O=C(NC1=CC=CC(CF)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701700	1	35	-1.0	-46.78	298.19	4.25	-42.53
CCC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CC=N1	REAL250004701701	0	37	-1.0	-53.02	305.94	3.03	-49.99
CCC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CC=N1	REAL250004701701	1	37	-1.0	-53.01	306.00	3.05	-49.96
CCC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CC=N1	REAL250004701702	0	37	-1.0	-43.83	307.27	3.09	-40.74
CCC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CC=N1	REAL250004701702	1	37	-1.0	-43.85	307.35	3.11	-40.74
CCC1=NC=CC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701703	0	37	-1.0	-52.80	302.50	3.19	-49.61
CCC1=NC=CC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701703	1	37	-1.0	-52.77	302.55	3.20	-49.57
CCC1=NC=CC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701704	0	37	-1.0	-43.01	304.70	3.26	-39.75
CCC1=NC=CC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701704	1	37	-1.0	-43.04	304.77	3.27	-39.77
CCC1=CON=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701705	0	37	-1.0	-49.80	304.41	4.33	-45.47
CCC1=CON=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701705	1	37	-1.0	-49.79	304.35	4.32	-45.47
CCC1=CON=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701706	0	34	-1.0	-62.12	288.94	3.42	-58.70
CCC1=CON=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701706	1	34	-1.0	-62.12	288.88	3.41	-58.71
CCC1=CON=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701707	0	34	-1.0	-50.45	290.43	3.48	-46.97
CCC1=CON=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701707	1	34	-1.0	-50.45	290.36	3.47	-46.98
COCC1=NOC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701708	1	34	-1.0	-54.70	295.60	-0.46	-55.16
COCC1=NOC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701708	1	34	-1.0	-54.69	295.66	-0.43	-55.12
COCC1=NOC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701709	1	34	-1.0	-44.95	297.05	-0.37	-45.32
COCC1=NOC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701709	1	34	-1.0	-44.96	297.13	-0.35	-45.31
O=C(NC1=C2C=COC2=CC=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701710	0	34	-1.0	-60.32	291.80	3.48	-56.84
O=C(NC1=C2C=COC2=CC=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701710	1	34	-1.0	-60.28	291.74	3.46	-56.82
O=C(NC1=C2C=COC2=CC=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701711	0	34	-1.0	-49.46	293.29	3.52	-45.94
O=C(NC1=C2C=COC2=CC=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701711	1	34	-1.0	-49.46	293.21	3.51	-45.95
CC(C)N1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=N1	REAL250004701712	0	37	-1.0	-49.82	305.04	2.25	-47.57
CC(C)N1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=N1	REAL250004701712	1	37	-1.0	-49.78	304.98	2.24	-47.54
CC(C)N1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004701713	0	37	-1.0	-42.04	306.52	2.30	-39.74
CC(C)N1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004701713	1	37	-1.0	-42.07	306.45	2.29	-39.78
CCN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)N=N1	REAL250004701714	0	37	-1.0	-43.86	301.63	2.65	-41.21
CCN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)N=N1	REAL250004701714	1	37	-1.0	-43.89	301.58	2.64	-41.25
CCN1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=N1	REAL250004701715	0	34	-1.0	-49.46	286.19	1.73	-47.73
CCN1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=N1	REAL250004701715	1	34	-1.0	-49.39	286.13	1.70	-47.69
CCN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004701716	0	34	-1.0	-42.21	287.67	1.77	-40.44
CCN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004701716	1	34	-1.0	-42.24	287.59	1.76	-40.48
CCC(NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)(F)F	REAL250004701717	0	34	-1.0	-51.13	290.91	2.52	-48.61
CCC(NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)(F)F	REAL250004701717	1	34	-1.0	-51.12	290.97	2.54	-48.58
CCC(NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004701718	0	34	-1.0	-43.55	292.37	2.60	-40.95
CCC(NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004701718	1	34	-1.0	-43.57	292.44	2.60	-40.97
O=C(NCC1=NOC=C1)NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004701719	0	34	-1.0	-43.90	304.17	2.21	-41.69
O=C(NCC1=NOC=C1)NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004701719	1	34	-1.0	-43.84	304.11	2.19	-41.65
O=C(NCC1=NOC=C1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701720	0	34	-1.0	-46.08	284.90	1.75	-44.33
O=C(NCC1=NOC=C1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701720	1	34	-1.0	-46.07	284.96	1.77	-44.30
O=C(NCC1=NOC=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701721	0	31	-1.0	-53.47	269.46	0.82	-52.65
O=C(NCC1=NOC=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701721	1	31	-1.0	-53.46	269.52	0.84	-52.62
CSCC[C@H](NC(=O)NCC1=NOC=C1)C1=N[N-]N=N1	REAL250004701722	0	34	-1.0	-50.05	313.08	0.78	-49.27
CSCC[C@H](NC(=O)NCC1=NOC=C1)C1=NN=N[N-]1	REAL250004701722	1	34	-1.0	-50.11	313.14	0.80	-49.31
O=C(NCC1=NOC=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701723	0	31	-1.0	-44.97	270.95	0.86	-44.11
O=C(NCC1=NOC=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701723	1	31	-1.0	-45.00	271.02	0.88	-44.12
O=C(NCC1=NOC=C1)N1CCCCC1CC1=N[N-]N=N1	REAL250004701724	0	37	-1.0	-49.97	293.14	2.62	-47.35
O=C(NCC1=NOC=C1)N1CCCCC1CC1=NN=N[N-]1	REAL250004701724	1	37	-1.0	-50.01	293.19	2.63	-47.38
CC[C@@H](NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)(F)F	REAL250004701725	0	34	-1.0	-54.30	290.90	2.52	-51.78
CC[C@@H](NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)(F)F	REAL250004701725	1	34	-1.0	-54.28	290.95	2.54	-51.74
CC[C@@H](NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)(F)F	REAL250004701726	0	34	-1.0	-43.06	292.36	2.59	-40.47
CC[C@@H](NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)(F)F	REAL250004701726	1	34	-1.0	-43.07	292.43	2.60	-40.47
C=CCN1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701727	0	36	-1.0	-58.93	305.01	2.56	-56.37
C=CCN1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701727	1	36	-1.0	-58.91	304.95	2.56	-56.35
C=CCN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701728	0	36	-1.0	-48.22	306.50	2.62	-45.60
C=CCN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701728	1	36	-1.0	-48.22	306.43	2.60	-45.62
O=C(NC1=CC=CC2=CC=NN21)N1CCCC1C1=NN=N[N-]1	REAL250004701729	0	35	-1.0	-60.23	298.30	3.98	-56.25
O=C(NC1=CC=CC2=CC=NN21)N1CCCC1C1=N[N-]N=N1	REAL250004701729	1	35	-1.0	-60.19	298.24	3.95	-56.24
O=C(NC1=CC=CC2=CC=NN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004701730	0	35	-1.0	-52.56	299.04	4.14	-48.42
O=C(NC1=CC=CC2=CC=NN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004701730	1	35	-1.0	-52.56	298.97	4.12	-48.44
O=C(NC1=CC=CC2=NC=CN21)N1CCCC1C1=N[N-]N=N1	REAL250004701731	0	35	-1.0	-56.45	295.05	4.47	-51.98
O=C(NC1=CC=CC2=NC=CN21)N1CCCC1C1=NN=N[N-]1	REAL250004701731	1	35	-1.0	-56.40	295.11	4.49	-51.91
O=C(NC1=CC=CC2=NC=CN21)N1CCC(C2=N[N-]N=N2)C1	REAL250004701732	0	35	-1.0	-49.61	297.07	4.46	-45.15
O=C(NC1=CC=CC2=NC=CN21)N1CCC(C2=NN=N[N-]2)C1	REAL250004701732	1	35	-1.0	-49.61	297.14	4.48	-45.13
C#CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=N1	REAL250004701733	0	36	-1.0	-45.40	304.82	4.46	-40.94
C#CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=N1	REAL250004701733	1	36	-1.0	-45.45	304.88	4.47	-40.98
C#CC1=CC=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701734	0	33	-1.0	-65.45	292.15	4.17	-61.28
C#CC1=CC=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701734	1	33	-1.0	-65.51	292.21	4.19	-61.32
C#CC1=CC=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701735	0	33	-1.0	-54.00	293.51	4.22	-49.78
C#CC1=CC=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701735	1	33	-1.0	-54.03	293.59	4.23	-49.80
C#CC1=CN=CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701736	0	36	-1.0	-44.87	306.08	3.73	-41.14
C#CC1=CN=CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701736	1	36	-1.0	-44.88	306.13	3.74	-41.14
C#CC1=CN=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701737	0	33	-1.0	-54.54	290.57	2.82	-51.72
C#CC1=CN=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701737	1	33	-1.0	-54.53	290.62	2.84	-51.69
C#CC1=CN=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701738	0	33	-1.0	-45.50	292.35	2.85	-42.65
C#CC1=CN=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701738	1	33	-1.0	-45.49	292.42	2.86	-42.63
O=C(NC1=CC=C(C2CC2)C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701739	0	39	-1.0	-56.69	317.81	5.48	-51.21
O=C(NC1=CC=C(C2CC2)C=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701739	1	39	-1.0	-56.70	317.87	5.49	-51.21
O=C(NC1=CC=C(C2CC2)C=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701740	0	39	-1.0	-43.83	319.05	5.54	-38.29
O=C(NC1=CC=C(C2CC2)C=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701740	1	39	-1.0	-43.83	319.12	5.56	-38.27
C#CCN1C=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701741	0	34	-1.0	-61.02	297.97	2.52	-58.50
C#CCN1C=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701741	1	34	-1.0	-61.01	297.91	2.50	-58.51
C#CCN1C=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701742	0	34	-1.0	-50.35	299.45	2.56	-47.79
C#CCN1C=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701742	1	34	-1.0	-50.31	299.38	2.55	-47.76
CC1=CN=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1C	REAL250004701743	0	37	-1.0	-60.73	303.35	4.32	-56.41
CC1=CN=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1C	REAL250004701743	1	37	-1.0	-60.72	303.41	4.34	-56.38
CC1=CN=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C	REAL250004701744	0	37	-1.0	-49.35	304.85	4.36	-44.99
CC1=CN=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C	REAL250004701744	1	37	-1.0	-49.35	304.93	4.37	-44.98
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C(C)S1	REAL250004701745	0	35	-1.0	-53.03	299.53	3.99	-49.04
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C(C)S1	REAL250004701745	1	35	-1.0	-53.03	299.59	4.00	-49.03
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C(C)S1	REAL250004701746	0	35	-1.0	-42.91	299.62	4.05	-38.86
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C(C)S1	REAL250004701746	1	35	-1.0	-42.91	299.70	4.07	-38.84
O=C(NC1=CC=CN2N=CN=C12)N1CCCC1C1=NN=N[N-]1	REAL250004701747	0	34	-1.0	-62.09	293.28	3.70	-58.39
O=C(NC1=CC=CN2N=CN=C12)N1CCCC1C1=N[N-]N=N1	REAL250004701747	1	34	-1.0	-62.13	293.22	3.68	-58.45
O=C(NC1=CC=CN2N=CN=C12)N1CCC(C2=NN=N[N-]2)C1	REAL250004701748	0	34	-1.0	-55.22	293.99	3.84	-51.38
O=C(NC1=CC=CN2N=CN=C12)N1CCC(C2=N[N-]N=N2)C1	REAL250004701748	1	34	-1.0	-55.27	293.91	3.82	-51.45
CN1N=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=C1C#N	REAL250004701749	0	33	-1.0	-51.14	290.94	2.36	-48.78
CN1N=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=C1C#N	REAL250004701749	1	33	-1.0	-51.13	290.89	2.34	-48.79
CN1N=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=C1C#N	REAL250004701750	0	33	-1.0	-42.61	292.42	2.41	-40.20
CN1N=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=C1C#N	REAL250004701750	1	33	-1.0	-42.55	292.35	2.40	-40.15
CCC1=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N(C)N=C1	REAL250004701751	0	38	-1.0	-51.20	308.32	3.17	-48.03
CCC1=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N(C)N=C1	REAL250004701751	1	38	-1.0	-51.18	308.27	3.14	-48.04
CCC1=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N(C)N=C1	REAL250004701752	0	38	-1.0	-42.57	309.67	3.22	-39.35
CCC1=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N(C)N=C1	REAL250004701752	1	38	-1.0	-42.57	309.59	3.21	-39.36
CCC1=NOC=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701753	0	37	-1.0	-41.99	301.90	3.08	-38.91
CCC1=NOC=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701753	1	37	-1.0	-41.99	301.96	3.10	-38.89
CCC1=NOC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701754	0	34	-1.0	-49.84	286.46	2.17	-47.67
CCC1=NOC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701754	1	34	-1.0	-49.85	286.52	2.20	-47.65
CCC1=NOC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701755	0	34	-1.0	-41.46	287.94	2.21	-39.25
CCC1=NOC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701755	1	34	-1.0	-41.49	288.02	2.23	-39.26
C#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C=N1	REAL250004701756	0	36	-1.0	-48.91	306.39	3.53	-45.38
C#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C=N1	REAL250004701756	1	36	-1.0	-48.89	306.45	3.54	-45.35
C#CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004701757	0	33	-1.0	-53.73	291.01	2.69	-51.04
C#CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004701757	1	33	-1.0	-53.68	291.07	2.70	-50.98
C#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C=N1	REAL250004701758	0	33	-1.0	-45.34	292.38	2.75	-42.59
C#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C=N1	REAL250004701758	1	33	-1.0	-45.36	292.46	2.76	-42.60
C#CC1=CC=NC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004701759	0	36	-1.0	-44.97	304.61	4.54	-40.43
C#CC1=CC=NC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)=C1	REAL250004701759	1	36	-1.0	-44.95	304.66	4.55	-40.40
C#CC1=CC=NC(NC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004701760	0	33	-1.0	-59.13	291.92	4.28	-54.85
C#CC1=CC=NC(NC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004701760	1	33	-1.0	-59.10	291.98	4.29	-54.81
C#CC1=CC=NC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=C1	REAL250004701761	0	33	-1.0	-48.51	293.44	4.31	-44.20
C#CC1=CC=NC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=C1	REAL250004701761	1	33	-1.0	-48.50	293.52	4.33	-44.17
C#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)N=C1	REAL250004701762	0	36	-1.0	-48.43	307.30	5.17	-43.26
C#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)N=C1	REAL250004701762	1	36	-1.0	-48.46	307.36	5.18	-43.28
C#CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=C1	REAL250004701763	0	33	-1.0	-60.74	292.02	4.28	-56.46
C#CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=C1	REAL250004701763	1	33	-1.0	-60.75	292.08	4.29	-56.46
C#CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=C1	REAL250004701764	0	33	-1.0	-49.93	293.38	4.32	-45.61
C#CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=C1	REAL250004701764	1	33	-1.0	-49.97	293.46	4.34	-45.63
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)N=N1	REAL250004701765	0	36	-1.0	-44.16	293.71	2.93	-41.23
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)N=N1	REAL250004701765	1	36	-1.0	-44.23	293.77	2.95	-41.28
CC1=CC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)N=N1	REAL250004701766	0	33	-1.0	-66.92	281.18	2.43	-64.49
CC1=CC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)N=N1	REAL250004701766	1	33	-1.0	-66.96	281.24	2.44	-64.52
CC1=CC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)N=N1	REAL250004701767	0	33	-1.0	-55.03	282.70	2.48	-52.55
CC1=CC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)N=N1	REAL250004701767	1	33	-1.0	-54.99	282.77	2.49	-52.50
O=C(NC1=CN=NN1C1CC1)N1CCCC1C1=NN=N[N-]1	REAL250004701768	0	35	-1.0	-55.39	295.82	2.35	-53.04
O=C(NC1=CN=NN1C1CC1)N1CCCC1C1=N[N-]N=N1	REAL250004701768	1	35	-1.0	-55.39	295.76	2.32	-53.07
O=C(NC1=CN=NN1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701769	0	35	-1.0	-45.99	297.30	2.39	-43.60
O=C(NC1=CN=NN1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701769	1	35	-1.0	-46.01	297.22	2.38	-43.63
CCC1=CC=NC=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701770	0	37	-1.0	-58.23	302.57	3.24	-54.99
CCC1=CC=NC=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701770	1	37	-1.0	-58.25	302.63	3.25	-55.00
CCC1=CC=NC=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701771	0	37	-1.0	-46.04	303.25	3.23	-42.81
CCC1=CC=NC=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701771	1	37	-1.0	-46.06	303.32	3.25	-42.81
CC1=NC=C(NC(=O)N2CCCC2C2=N[N-]N=N2)C(C)=N1	REAL250004701772	0	36	-1.0	-53.49	298.37	2.14	-51.35
CC1=NC=C(NC(=O)N2CCCC2C2=NN=N[N-]2)C(C)=N1	REAL250004701772	1	36	-1.0	-53.49	298.43	2.14	-51.35
CC1=NC=C(NC(=O)N2CCC(C3=N[N-]N=N3)C2)C(C)=N1	REAL250004701773	0	36	-1.0	-45.03	299.71	2.19	-42.84
CC1=NC=C(NC(=O)N2CCC(C3=NN=N[N-]3)C2)C(C)=N1	REAL250004701773	1	36	-1.0	-45.02	299.78	2.21	-42.81
CN1N=CC(F)=C1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701774	0	35	-1.0	-46.72	289.95	3.01	-43.71
CN1N=CC(F)=C1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701774	1	35	-1.0	-46.67	289.89	2.99	-43.68
CN1N=CC(F)=C1NC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004701775	0	32	-1.0	-58.74	274.03	2.12	-56.62
CN1N=CC(F)=C1NC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004701775	1	32	-1.0	-58.69	273.98	2.10	-56.59
CN1N=CC(F)=C1NC(=O)N1CCC(C2=NN=N[N-]2)C1	REAL250004701776	0	32	-1.0	-47.55	275.42	2.17	-45.38
CN1N=CC(F)=C1NC(=O)N1CCC(C2=N[N-]N=N2)C1	REAL250004701776	1	32	-1.0	-47.55	275.34	2.16	-45.39
C[C@H](NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(F)F	REAL250004701777	0	34	-1.0	-40.69	300.91	2.97	-37.72
C[C@H](NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(F)F	REAL250004701777	1	34	-1.0	-40.63	300.85	2.95	-37.68
C[C@H](NC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(F)F	REAL250004701778	0	34	-1.0	-43.05	282.63	2.49	-40.56
C[C@H](NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C(F)F	REAL250004701778	1	34	-1.0	-43.09	282.69	2.51	-40.58
C[C@H](NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)F	REAL250004701779	0	31	-1.0	-49.38	266.21	1.58	-47.80
C[C@H](NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)F	REAL250004701779	1	31	-1.0	-49.39	266.27	1.59	-47.80
CSCC[C@H](NC(=O)N[C@@H](C)C(F)F)C1=N[N-]N=N1	REAL250004701780	0	34	-1.0	-45.66	309.82	1.53	-44.13
CSCC[C@H](NC(=O)N[C@@H](C)C(F)F)C1=NN=N[N-]1	REAL250004701780	1	34	-1.0	-45.63	309.88	1.55	-44.08
C[C@H](NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004701781	0	31	-1.0	-44.78	268.74	1.61	-43.17
C[C@H](NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004701781	1	31	-1.0	-44.80	268.82	1.63	-43.17
C[C@H](NC(=O)N1CCCCC1CC1=N[N-]N=N1)C(F)F	REAL250004701782	0	37	-1.0	-48.29	289.81	3.40	-44.89
C[C@H](NC(=O)N1CCCCC1CC1=NN=N[N-]1)C(F)F	REAL250004701782	1	37	-1.0	-48.31	289.83	3.41	-44.90
O=C(NC1=CC=CC=C1C1CC1)N1CCCC1C1=N[N-]N=N1	REAL250004701783	0	39	-1.0	-55.36	315.20	5.66	-49.70
O=C(NC1=CC=CC=C1C1CC1)N1CCCC1C1=NN=N[N-]1	REAL250004701783	1	39	-1.0	-55.35	315.26	5.67	-49.68
O=C(NC1=CC=CC=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701784	0	39	-1.0	-43.63	315.59	5.66	-37.97
O=C(NC1=CC=CC=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701784	1	39	-1.0	-43.60	315.66	5.68	-37.92
O=C(NC1=CC=CC(C2CC2)=C1)N1CCCC1C1=N[N-]N=N1	REAL250004701785	0	39	-1.0	-53.09	317.97	5.47	-47.62
O=C(NC1=CC=CC(C2CC2)=C1)N1CCCC1C1=NN=N[N-]1	REAL250004701785	1	39	-1.0	-53.04	318.03	5.48	-47.56
O=C(NC1=CC=CC(C2CC2)=C1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701786	0	39	-1.0	-44.94	319.38	5.53	-39.41
O=C(NC1=CC=CC(C2CC2)=C1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701786	1	39	-1.0	-44.95	319.45	5.53	-39.42
C[C@@H](NC(=O)NC1=CC=CC(CC2=NN=N[N-]2)=C1)C(F)F	REAL250004701787	0	34	-1.0	-43.22	300.96	3.00	-40.22
C[C@@H](NC(=O)NC1=CC=CC(CC2=N[N-]N=N2)=C1)C(F)F	REAL250004701787	1	34	-1.0	-43.19	300.91	2.97	-40.22
C[C@@H](NC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(F)F	REAL250004701788	0	34	-1.0	-43.51	282.90	2.52	-40.99
C[C@@H](NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C(F)F	REAL250004701788	1	34	-1.0	-43.55	282.96	2.54	-41.01
C[C@@H](NC(=O)N1CCCC1C1=N[N-]N=N1)C(F)F	REAL250004701789	0	31	-1.0	-53.13	267.46	1.60	-51.53
C[C@@H](NC(=O)N1CCCC1C1=NN=N[N-]1)C(F)F	REAL250004701789	1	31	-1.0	-53.15	267.52	1.61	-51.54
CSCC[C@H](NC(=O)N[C@H](C)C(F)F)C1=N[N-]N=N1	REAL250004701790	0	34	-1.0	-48.59	311.08	1.56	-47.03
CSCC[C@H](NC(=O)N[C@H](C)C(F)F)C1=NN=N[N-]1	REAL250004701790	1	34	-1.0	-48.59	311.13	1.57	-47.02
C[C@@H](NC(=O)N1CCC(C2=N[N-]N=N2)C1)C(F)F	REAL250004701791	0	31	-1.0	-42.20	268.02	1.60	-40.60
C[C@@H](NC(=O)N1CCC(C2=NN=N[N-]2)C1)C(F)F	REAL250004701791	1	31	-1.0	-42.25	268.09	1.62	-40.63
C[C@@H](NC(=O)N1CCCCC1CC1=N[N-]N=N1)C(F)F	REAL250004701792	0	37	-1.0	-52.36	291.38	3.51	-48.85
C[C@@H](NC(=O)N1CCCCC1CC1=NN=N[N-]1)C(F)F	REAL250004701792	1	37	-1.0	-52.35	291.43	3.51	-48.84
O=C(NC1=NN(C2CC2)C=N1)N1CCCC1C1=NN=N[N-]1	REAL250004701793	0	35	-1.0	-60.03	297.76	5.95	-54.08
O=C(NC1=NN(C2CC2)C=N1)N1CCCC1C1=N[N-]N=N1	REAL250004701793	1	35	-1.0	-60.03	297.70	5.94	-54.09
O=C(NC1=NN(C2CC2)C=N1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701794	0	35	-1.0	-49.69	299.26	6.01	-43.68
O=C(NC1=NN(C2CC2)C=N1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701794	1	35	-1.0	-49.68	299.18	5.99	-43.69
CCCN1C=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=N1	REAL250004701795	0	38	-1.0	-54.60	313.53	3.78	-50.82
CCCN1C=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=N1	REAL250004701795	1	38	-1.0	-54.58	313.47	3.75	-50.83
CCCN1C=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=N1	REAL250004701796	0	38	-1.0	-45.02	315.00	3.82	-41.20
CCCN1C=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=N1	REAL250004701796	1	38	-1.0	-44.95	314.93	3.80	-41.15
CC1=CC(NC(=O)N2CCCC2C2=N[N-]N=N2)=CN=C1C	REAL250004701797	0	37	-1.0	-52.93	302.33	2.77	-50.16
CC1=CC(NC(=O)N2CCCC2C2=NN=N[N-]2)=CN=C1C	REAL250004701797	1	37	-1.0	-52.92	302.38	2.79	-50.13
CC1=CC(NC(=O)N2CCC(C3=N[N-]N=N3)C2)=CN=C1C	REAL250004701798	0	37	-1.0	-44.00	303.42	2.84	-41.16
CC1=CC(NC(=O)N2CCC(C3=NN=N[N-]3)C2)=CN=C1C	REAL250004701798	1	37	-1.0	-43.99	303.49	2.86	-41.13
O=C(NC1=CC=CN=C1C1CC1)N1CCCC1C1=N[N-]N=N1	REAL250004701799	0	38	-1.0	-52.17	312.19	4.13	-48.04
O=C(NC1=CC=CN=C1C1CC1)N1CCCC1C1=NN=N[N-]1	REAL250004701799	1	38	-1.0	-52.15	312.25	4.14	-48.01
O=C(NC1=CC=CN=C1C1CC1)N1CCC(C2=N[N-]N=N2)C1	REAL250004701800	0	38	-1.0	-43.21	314.49	4.22	-38.99
O=C(NC1=CC=CN=C1C1CC1)N1CCC(C2=NN=N[N-]2)C1	REAL250004701800	1	38	-1.0	-43.20	314.57	4.24	-38.96
O=C(NC1=CN=CC2=C1CCC2)N1CCCC1C1=N[N-]N=N1	REAL250004701801	0	38	-1.0	-58.83	308.71	3.50	-55.33
O=C(NC1=CN=CC2=C1CCC2)N1CCCC1C1=NN=N[N-]1	REAL250004701801	1	38	-1.0	-58.83	308.77	3.52	-55.31
O=C(NC1=CN=CC2=C1CCC2)N1CCC(C2=N[N-]N=N2)C1	REAL250004701802	0	38	-1.0	-46.31	310.09	3.53	-42.78
O=C(NC1=CN=CC2=C1CCC2)N1CCC(C2=NN=N[N-]2)C1	REAL250004701802	1	38	-1.0	-46.32	310.16	3.55	-42.77
O=C(NC1CCCC1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701803	0	38	-1.0	-42.83	294.60	3.52	-39.31
O=C(NC1CCCC1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701803	1	38	-1.0	-42.82	294.65	3.53	-39.29
O=C(NCC1=CC=CS1)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701804	0	35	-1.0	-42.04	300.14	3.54	-38.50
O=C(NCC1=CC=CS1)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701804	1	35	-1.0	-42.06	300.20	3.56	-38.50
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CC1=NN=C(CNC(=O)N2CCC(C3=N[N-]N=N3)CC2)O1	REAL250004701841	0	36	-1.0	-44.31	302.02	-2.61	-46.92
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CCCC(C)NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701842	1	40	-1.0	-42.80	312.83	4.00	-38.80
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CCOCCCCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701849	1	44	-1.0	-43.81	348.58	3.03	-40.78
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CNC(=O)CCCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701853	1	41	-1.0	-47.97	331.17	0.54	-47.43
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CC(CNC(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CC1	REAL250004701856	0	41	-1.0	-41.98	320.06	4.40	-37.58
CC(CNC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CC1	REAL250004701856	1	41	-1.0	-41.97	320.12	4.41	-37.56
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CC(C)(C)OCCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004701864	1	44	-1.0	-42.13	339.82	2.65	-39.48
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CC(C)CCCCNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004701906	0	46	-1.0	-41.93	353.57	5.04	-36.89
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CC1(CCNC(=O)N2CCC(C3=N[N-]N=N3)CC2)CC1	REAL250004702011	0	41	-1.0	-42.02	319.46	4.09	-37.93
CC1(CCNC(=O)N2CCC(C3=NN=N[N-]3)CC2)CC1	REAL250004702011	1	41	-1.0	-41.98	319.52	4.11	-37.87
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C#CCCCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702013	1	36	-1.0	-43.17	298.84	3.51	-39.66
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C#CCC(CC#C)NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702015	0	38	-1.0	-46.14	318.91	4.64	-41.50
C#CCC(CC#C)NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702015	1	38	-1.0	-46.16	318.96	4.66	-41.50
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N#CCNC(=O)CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702018	0	36	-1.0	-46.23	308.32	-0.34	-46.57
N#CCNC(=O)CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702018	1	36	-1.0	-46.27	308.38	-0.32	-46.59
CC(C)SCCNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702019	0	41	-1.0	-43.86	334.46	4.15	-39.71
CC(C)SCCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702019	1	41	-1.0	-43.89	334.52	4.17	-39.72
CC1CCC1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702020	0	38	-1.0	-42.95	297.83	3.49	-39.46
CC1CCC1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702020	1	38	-1.0	-42.96	297.88	3.51	-39.45
CC1(C)CCC1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702021	0	41	-1.0	-42.07	313.57	4.27	-37.80
CC1(C)CCC1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702021	1	41	-1.0	-42.04	313.62	4.29	-37.75
CC1CSCC1NC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702022	0	39	-1.0	-42.24	314.49	3.89	-38.35
CC1CSCC1NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702022	1	39	-1.0	-42.25	314.54	3.91	-38.34
CO[C@H]1C[C@@H](NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004702023	0	39	-1.0	-43.45	310.36	1.81	-41.64
CO[C@H]1C[C@@H](NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004702023	1	39	-1.0	-43.51	310.42	1.83	-41.68
C[C@@H](NC(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CCCC1	REAL250004702024	0	44	-1.0	-42.19	332.58	4.84	-37.35
C[C@@H](NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCCC1	REAL250004702024	1	44	-1.0	-42.24	332.64	4.86	-37.38
CC[C@@H]1C[C@H]1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702025	0	41	-1.0	-42.39	324.38	4.44	-37.95
CC[C@@H]1C[C@H]1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702025	1	41	-1.0	-42.41	324.44	4.46	-37.95
COC(=O)NCCNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702026	0	39	-1.0	-45.98	321.64	-0.82	-46.80
COC(=O)NCCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702026	1	39	-1.0	-45.98	321.69	-0.81	-46.79
CC(C)[C@@H]1C[C@H]1CNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702027	0	44	-1.0	-42.29	343.44	5.01	-37.28
CC(C)[C@@H]1C[C@H]1CNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702027	1	44	-1.0	-42.35	343.50	5.02	-37.33
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COCC(COC)NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702029	1	42	-1.0	-43.30	333.35	1.85	-41.45
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CC(F)CCNC(=O)N1CCC(C2=N[N-]N=N2)CC1	REAL250004702042	0	37	-1.0	-44.26	298.85	3.03	-41.23
CC(F)CCNC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702042	1	37	-1.0	-44.23	298.91	3.05	-41.18
CCCC(CNC(=O)N1CCC(C2=N[N-]N=N2)CC1)OC	REAL250004702043	0	44	-1.0	-42.04	343.27	2.95	-39.09
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CC1(C)CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)CO1	REAL250004702206	0	42	-1.0	-43.60	326.59	2.40	-41.20
CC1(C)CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)CO1	REAL250004702206	1	42	-1.0	-43.64	326.65	2.42	-41.22
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CSC1CC(NC(=O)N2CCC(C3=N[N-]N=N3)CC2)C1	REAL250004702209	0	39	-1.0	-41.88	321.13	4.03	-37.85
CSC1CC(NC(=O)N2CCC(C3=NN=N[N-]3)CC2)C1	REAL250004702209	1	39	-1.0	-41.99	321.19	4.05	-37.94
CN1C=NC(CNC(=O)N2CCC(C3=N[N-]N=N3)CC2)=C1	REAL250004702210	0	38	-1.0	-48.37	311.99	3.71	-44.66
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CCC(CNC(=O)N1CCC(C2=N[N-]N=N2)CC1)C(C)C	REAL250004702213	0	46	-1.0	-42.04	335.75	5.48	-36.56
CCC(CNC(=O)N1CCC(C2=NN=N[N-]2)CC1)C(C)C	REAL250004702213	1	46	-1.0	-42.05	335.81	5.49	-36.56
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CC(NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C(C)(C)C	REAL250004702214	1	43	-1.0	-41.90	321.11	4.26	-37.64
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CCC(NC(=O)N1CCC(C2=N[N-]N=N2)CC1)C1CCC1	REAL250004702216	0	44	-1.0	-42.55	332.87	4.69	-37.86
CCC(NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1CCC1	REAL250004702216	1	44	-1.0	-42.55	332.93	4.70	-37.85
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CC(CC1CC1)NC(=O)N1CCC(C2=NN=N[N-]2)CC1	REAL250004702219	1	41	-1.0	-43.38	322.85	4.77	-38.61
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CC(NC(=O)N1CCC(C2=N[N-]N=N2)CC1)C1=NOC=C1	REAL250004702221	0	37	-1.0	-44.50	304.46	2.63	-41.87
CC(NC(=O)N1CCC(C2=NN=N[N-]2)CC1)C1=NOC=C1	REAL250004702221	1	37	-1.0	-44.51	304.52	2.64	-41.87
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COCC1CNCCN1C(=O)CCC1=N[N-]N=N1	REAL250004703204	1	35	-1.0	-38.30	277.94	-1.20	-39.50
COCC1CNCCN1C(=O)CCC1=NN=N[N-]1	REAL250004703204	1	35	-1.0	-38.32	277.99	-1.18	-39.50
COC(=O)C1CC2CC(NC(=O)CCC3=N[N-]N=N3)C2C1	REAL250004703205	0	39	-1.0	-46.05	318.11	3.97	-42.08
COC(=O)C1CC2CC(NC(=O)CCC3=NN=N[N-]3)C2C1	REAL250004703205	1	39	-1.0	-46.06	318.16	3.98	-42.08
O=C(CCC1=N[N-]N=N1)N1CC[C@@H]2NCC(=O)N[C@@H]2C1	REAL250004703208	0	36	-1.0	-43.32	288.07	-1.99	-45.31
O=C(CCC1=NN=N[N-]1)N1CC[C@@H]2NCC(=O)N[C@@H]2C1	REAL250004703208	1	36	-1.0	-43.38	288.13	-1.98	-45.36
NC1=CC=CC(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004703213	0	35	-1.0	-40.44	300.22	4.00	-36.44
NC1=CC=CC(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004703213	1	35	-1.0	-40.45	300.26	4.00	-36.45
NC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C(O)=C1	REAL250004703214	0	33	-1.0	-43.55	285.21	1.79	-41.76
NC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C(O)=C1	REAL250004703214	1	33	-1.0	-43.50	285.26	1.79	-41.71
C#CCNCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703234	0	30	-1.0	-39.70	270.21	1.82	-37.88
C#CCNCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703234	1	30	-1.0	-39.68	270.25	1.82	-37.86
CC(C)OC[C@H](N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703238	0	38	-1.0	-37.78	316.51	0.91	-36.87
CC(C)OC[C@H](N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703238	1	38	-1.0	-37.30	317.57	0.95	-36.35
NC(CC1=NNC=C1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703240	1	35	-1.0	-42.54	302.64	0.33	-42.21
NC1=CC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004703247	0	31	-1.0	-43.08	271.46	2.44	-40.64
NC1=CC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004703247	1	31	-1.0	-43.07	271.51	2.45	-40.62
CC1=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)OC(CN)=C1	REAL250004703253	0	35	-1.0	-45.10	300.47	1.98	-43.12
CC1=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)OC(CN)=C1	REAL250004703253	1	35	-1.0	-45.15	300.52	1.98	-43.17
NCC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=N1	REAL250004703254	0	33	-1.0	-39.27	289.23	0.34	-38.93
NCC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=N1	REAL250004703254	1	33	-1.0	-39.27	289.28	0.35	-38.92
NC1=CC=NC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004703261	0	31	-1.0	-46.24	272.87	1.63	-44.61
NC1=CC=NC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004703261	1	31	-1.0	-46.32	272.83	1.63	-44.69
CNC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1	REAL250004703267	0	35	-1.0	-41.95	296.49	4.27	-37.68
CNC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1	REAL250004703267	1	35	-1.0	-41.94	296.53	4.27	-37.67
NC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=CC=N1	REAL250004703268	0	31	-1.0	-39.91	271.90	2.47	-37.44
NC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=CC=N1	REAL250004703268	1	31	-1.0	-39.94	271.85	2.47	-37.47
CN1N=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)C=C1N	REAL250004703275	0	32	-1.0	-48.03	281.75	1.91	-46.12
CN1N=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)C=C1N	REAL250004703275	1	32	-1.0	-48.07	281.70	1.92	-46.15
NC1=NC=C(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)S1	REAL250004703279	0	28	-1.0	-41.27	263.92	1.59	-39.68
NC1=NC=C(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)S1	REAL250004703279	1	28	-1.0	-41.27	263.88	1.59	-39.68
CN1N=C(N)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703290	0	32	-1.0	-38.96	272.69	2.15	-36.81
CN1N=C(N)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703290	1	32	-1.0	-38.93	272.63	2.14	-36.79
CN1N=C(CN)C=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703306	1	35	-1.0	-38.12	294.23	1.00	-37.12
CN1N=C(CN)C=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703306	1	35	-1.0	-38.14	294.30	1.01	-37.13
COC[C@H](N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703308	0	32	-1.0	-37.66	274.38	-0.81	-38.47
COC[C@H](N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703308	1	32	-1.0	-37.08	275.45	-0.77	-37.85
NC(=O)C[C@H](N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703315	0	32	-1.0	-43.91	275.73	-2.88	-46.79
NC(=O)C[C@H](N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703315	1	32	-1.0	-43.92	275.78	-2.87	-46.79
COC(=O)C[C@@H](N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703317	0	34	-1.0	-41.06	293.52	1.01	-40.05
COC(=O)C[C@@H](N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703317	1	34	-1.0	-41.07	293.56	1.02	-40.05
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1C2NCCOC21	REAL250004703318	0	34	-1.0	-40.45	273.43	0.78	-39.67
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1C2NCCOC21	REAL250004703318	1	34	-1.0	-40.45	273.47	0.80	-39.65
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703328	0	34	-1.0	-83.27	292.74	1.99	-81.28
[NH3+][C@@H](CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1)C(=O)[O-]	REAL250004703329	0	31	-1.0	-59.32	270.51	1.36	-57.96
NC(CN1C=NC=N1)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703332	1	34	-1.0	-41.07	294.22	3.00	-38.07
C[C@@H](O)[C@H](N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703335	1	32	-1.0	-38.04	268.66	-1.99	-40.03
C[C@@H](O)[C@H](N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703335	1	32	-1.0	-39.92	269.72	-1.96	-41.88
C[C@@H](O)[C@H](N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703337	1	32	-1.0	-38.04	268.66	-1.99	-40.03
C[C@@H](O)[C@H](N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703337	1	32	-1.0	-39.92	269.72	-1.96	-41.88
CC1=NC(N)=NC=C1C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703343	0	33	-1.0	-39.53	282.92	3.52	-36.01
CC1=NC(N)=NC=C1C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703343	1	33	-1.0	-39.47	282.97	3.53	-35.94
NC1=CN(CC(=O)NC2=CC=CC=C2C2=NN=N[N-]2)N=C1	REAL250004703354	0	32	-1.0	-41.87	280.99	1.42	-40.45
NC1=CN(CC(=O)NC2=CC=CC=C2C2=N[N-]N=N2)N=C1	REAL250004703354	1	32	-1.0	-41.91	280.96	1.42	-40.49
COC(=O)[C@H](N)CC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703359	0	34	-1.0	-39.15	294.99	1.09	-38.06
COC(=O)[C@H](N)CC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703359	1	34	-1.0	-39.13	295.04	1.09	-38.04
CO[C@H](C)[C@H](N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703366	1	35	-1.0	-39.54	289.93	0.11	-39.43
CO[C@H](C)[C@H](N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703366	1	35	-1.0	-39.31	291.00	0.14	-39.17
CN1N=CC=C1C(N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703373	0	35	-1.0	-39.12	297.32	0.77	-38.35
CN1N=CC=C1C(N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703373	1	35	-1.0	-39.10	297.37	0.76	-38.34
CC(C)CC(ON)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703374	0	38	-1.0	-39.50	313.32	3.55	-35.95
CC(C)CC(ON)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703374	1	38	-1.0	-39.48	313.37	3.56	-35.92
NCC1=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=NO1	REAL250004703376	0	31	-1.0	-44.85	278.10	0.57	-44.28
NCC1=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=NO1	REAL250004703376	1	31	-1.0	-44.82	278.14	0.57	-44.25
CCOCC(N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703380	0	35	-1.0	-37.97	297.26	0.19	-37.78
CCOCC(N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703380	1	35	-1.0	-37.96	297.30	0.20	-37.76
NOCCCC(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703384	0	32	-1.0	-40.18	276.80	1.36	-38.82
NOCCCC(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703384	1	32	-1.0	-40.18	276.85	1.36	-38.82
C[C@@H]1CNC[C@@H](C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)O1	REAL250004703385	1	36	-1.0	-38.20	289.14	1.22	-36.98
C[C@@H]1CNC[C@@H](C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)O1	REAL250004703385	1	36	-1.0	-38.17	289.18	1.23	-36.94
CCSC[C@H](N)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703390	1	35	-1.0	-38.24	304.83	2.26	-35.98
CCSC[C@H](N)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703390	1	35	-1.0	-36.70	305.89	2.30	-34.40
NC1=CC=CC(C(=O)NC2=CC=CC=C2C2=N[N-]N=N2)=C1F	REAL250004703392	0	32	-1.0	-43.45	280.19	3.46	-39.99
NC1=CC=CC(C(=O)NC2=CC=CC=C2C2=NN=N[N-]2)=C1F	REAL250004703392	1	32	-1.0	-43.37	280.23	3.46	-39.91
N[C@@H](CF)C(=O)NC1=CC=CC=C1C1=N[N-]N=N1	REAL250004703394	0	28	-1.0	-36.90	248.29	0.30	-36.60
N[C@@H](CF)C(=O)NC1=CC=CC=C1C1=NN=N[N-]1	REAL250004703394	1	28	-1.0	-36.87	248.34	0.31	-36.56
O=C(NC1=CC=CC=C1C1=N[N-]N=N1)C1=COC2=C1CNC2	REAL250004703398	0	33	-1.0	-41.69	285.48	1.38	-40.31
O=C(NC1=CC=CC=C1C1=NN=N[N-]1)C1=COC2=C1CNC2	REAL250004703398	1	33	-1.0	-41.70	285.52	1.39	-40.31
CN(CC1=CC=CC=C1N)C(=O)CCC1=N[N-]N=N1	REAL250004703414	0	34	-1.0	-41.58	284.54	3.35	-38.23
CN(CC1=CC=CC=C1N)C(=O)CCC1=NN=N[N-]1	REAL250004703414	1	34	-1.0	-41.59	284.60	3.36	-38.23
NC1=CC=CC(CC(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004703423	0	35	-1.0	-53.93	294.34	2.53	-51.40
NC1=CC=CC(CC(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004703423	1	35	-1.0	-53.95	294.40	2.56	-51.39
NC1=CC=C(C(=O)N2CCCC2C2=NN=N[N-]2)C(O)=C1	REAL250004703424	0	33	-1.0	-54.38	277.54	-0.22	-54.60
NC1=CC=C(C(=O)N2CCCC2C2=N[N-]N=N2)C(O)=C1	REAL250004703424	1	33	-1.0	-54.39	277.48	-0.24	-54.63
O=C(C1=CC2=C(CNC2)S1)N1CCCC1C1=N[N-]N=N1	REAL250004703440	1	33	-1.0	-53.93	282.32	0.41	-53.52
O=C(C1=CC2=C(CNC2)S1)N1CCCC1C1=NN=N[N-]1	REAL250004703440	1	33	-1.0	-53.99	282.37	0.45	-53.54
CC(C(=O)N1CCCC1C1=N[N-]N=N1)N1CCNCC1=O	REAL250004703445	0	39	-1.0	-58.70	303.80	0.51	-58.19
CC(C(=O)N1CCCC1C1=NN=N[N-]1)N1CCNCC1=O	REAL250004703445	1	39	-1.0	-58.69	303.86	0.53	-58.16
CC(C)OC[C@H](N)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703447	1	38	-1.0	-48.83	307.61	-0.64	-49.47
CC(C)OC[C@H](N)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703447	1	38	-1.0	-48.83	307.66	-0.62	-49.45
NC1=CC=C(C(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004703458	0	31	-1.0	-54.88	260.47	0.49	-54.39
NC1=CC=C(C(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004703458	1	31	-1.0	-54.89	260.53	0.52	-54.37
CC1=C(C(=O)N2CCCC2C2=N[N-]N=N2)OC(CN)=C1	REAL250004703463	1	35	-1.0	-52.86	291.66	0.52	-52.34
CC1=C(C(=O)N2CCCC2C2=NN=N[N-]2)OC(CN)=C1	REAL250004703463	1	35	-1.0	-52.89	291.71	0.55	-52.34
NCC1=NC=C(C(=O)N2CCCC2C2=N[N-]N=N2)C=N1	REAL250004703464	1	33	-1.0	-48.57	278.04	-1.63	-50.20
NCC1=NC=C(C(=O)N2CCCC2C2=NN=N[N-]2)C=N1	REAL250004703464	1	33	-1.0	-48.60	278.10	-1.61	-50.21
NC1=CC=C(Cl)C(C(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004703465	0	32	-1.0	-40.63	272.52	1.48	-39.15
NC1=CC=C(Cl)C(C(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004703465	1	32	-1.0	-40.62	272.57	1.48	-39.14
NC1=CC=NC(C(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004703473	0	31	-1.0	-54.89	263.60	0.63	-54.26
NC1=CC=NC(C(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004703473	1	31	-1.0	-54.85	263.66	0.65	-54.20
C=CCOC(=O)[C@@H](N)CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703476	0	38	-1.0	-50.52	323.88	1.13	-49.39
C=CCOC(=O)[C@@H](N)CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703476	1	38	-1.0	-50.53	323.93	1.15	-49.38
CNC1=CC=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=C1	REAL250004703478	0	35	-1.0	-55.22	285.76	2.36	-52.86
CNC1=CC=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=C1	REAL250004703478	1	35	-1.0	-55.23	285.70	2.33	-52.90
NC1=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=CC=N1	REAL250004703479	0	31	-1.0	-40.37	254.25	0.07	-40.30
NC1=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=CC=N1	REAL250004703479	1	31	-1.0	-40.39	254.32	0.08	-40.31
NC1=NC=C(CCC(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004703480	0	34	-1.0	-52.59	300.74	1.67	-50.92
NC1=NC=C(CCC(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004703480	1	34	-1.0	-52.57	300.68	1.66	-50.91
CN1N=C(C(=O)N2CCCC2C2=NN=N[N-]2)C=C1N	REAL250004703486	0	32	-1.0	-56.34	271.85	0.63	-55.71
CN1N=C(C(=O)N2CCCC2C2=N[N-]N=N2)C=C1N	REAL250004703486	1	32	-1.0	-56.38	271.80	0.60	-55.78
NC1=NC=C(C(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004703491	0	28	-1.0	-54.70	251.87	-0.38	-55.08
NC1=NC=C(C(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004703491	1	28	-1.0	-54.69	251.81	-0.39	-55.08
CC(N)C1=NC(C(=O)N2CCCC2C2=N[N-]N=N2)=CS1	REAL250004703495	0	34	-1.0	-52.08	296.37	-0.16	-52.24
CC(N)C1=NC(C(=O)N2CCCC2C2=NN=N[N-]2)=CS1	REAL250004703495	1	34	-1.0	-52.10	296.43	-0.13	-52.23
O=C(C1=CC=NC2=C1CCN2)N1CCCC1C1=N[N-]N=N1	REAL250004703497	0	35	-1.0	-52.65	285.62	1.92	-50.73
O=C(C1=CC=NC2=C1CCN2)N1CCCC1C1=NN=N[N-]1	REAL250004703497	1	35	-1.0	-52.64	285.68	1.93	-50.71
O=C(C1=CC=CC2=C1CCN2)N1CCCC1C1=NN=N[N-]1	REAL250004703498	0	36	-1.0	-54.51	290.42	2.71	-51.80
O=C(C1=CC=CC2=C1CCN2)N1CCCC1C1=N[N-]N=N1	REAL250004703498	1	36	-1.0	-54.52	290.36	2.70	-51.82
O=C(C1CNC2=CC=CC=C21)N1CCCC1C1=N[N-]N=N1	REAL250004703504	0	36	-1.0	-56.15	291.81	2.75	-53.40
O=C(C1CNC2=CC=CC=C21)N1CCCC1C1=NN=N[N-]1	REAL250004703504	1	36	-1.0	-56.13	291.87	2.78	-53.35
O=C(C1=CC=C2CCNCC2=N1)N1CCCC1C1=N[N-]N=N1	REAL250004703506	1	38	-1.0	-53.37	306.54	1.36	-52.01
O=C(C1=CC=C2CCNCC2=N1)N1CCCC1C1=NN=N[N-]1	REAL250004703506	1	38	-1.0	-53.35	306.60	1.38	-51.97
O=C(C1=CC=C2CCNC2=C1)N1CCCC1C1=N[N-]N=N1	REAL250004703507	0	36	-1.0	-42.93	284.08	2.22	-40.71
O=C(C1=CC=C2CCNC2=C1)N1CCCC1C1=NN=N[N-]1	REAL250004703507	1	36	-1.0	-42.93	284.15	2.23	-40.70
O=C(CC1CNC2=CC=CC=C21)N1CCCC1C1=N[N-]N=N1	REAL250004703508	0	39	-1.0	-50.24	316.17	3.67	-46.57
O=C(CC1CNC2=CC=CC=C21)N1CCCC1C1=NN=N[N-]1	REAL250004703508	1	39	-1.0	-50.26	316.22	3.70	-46.56
CN1N=C(N)C=C1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703511	0	32	-1.0	-50.68	266.44	0.11	-50.57
CN1N=C(N)C=C1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703511	1	32	-1.0	-50.66	266.38	0.10	-50.56
CN1N=CC(N)=C1CCC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703512	0	38	-1.0	-51.03	316.22	0.95	-50.08
CN1N=CC(N)=C1CCC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703512	1	38	-1.0	-51.06	316.28	0.96	-50.10
NC(CC1=NC=CS1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703525	1	34	-1.0	-50.69	297.40	-0.59	-51.28
NC(CC1=NC=CS1)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703525	1	34	-1.0	-50.70	297.46	-0.56	-51.26
NC1=CC2=C(C(=O)N3CCCC3C3=NN=N[N-]3)C=NN2C=C1	REAL250004703531	0	35	-1.0	-61.34	294.54	1.29	-60.05
NC1=CC2=C(C(=O)N3CCCC3C3=N[N-]N=N3)C=NN2C=C1	REAL250004703531	1	35	-1.0	-61.36	294.48	1.27	-60.09
CN1N=C(CN)C=C1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703534	1	35	-1.0	-51.01	288.09	-1.02	-52.03
CN1N=C(CN)C=C1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703534	1	35	-1.0	-51.03	288.15	-1.01	-52.04
NCC1=NC(CC(=O)N2CCCC2C2=N[N-]N=N2)=CS1	REAL250004703535	1	34	-1.0	-57.82	300.62	-0.49	-58.31
NCC1=NC(CC(=O)N2CCCC2C2=NN=N[N-]2)=CS1	REAL250004703535	1	34	-1.0	-57.82	300.68	-0.46	-58.28
NCC1=NC=C(C(=O)N2CCCC2C2=N[N-]N=N2)S1	REAL250004703537	0	31	-1.0	-53.62	274.47	-1.66	-55.28
NCC1=NC=C(C(=O)N2CCCC2C2=NN=N[N-]2)S1	REAL250004703537	1	31	-1.0	-53.62	274.53	-1.63	-55.25
CC1=C(C(=O)N2CCCC2C2=N[N-]N=N2)N=C(CN)S1	REAL250004703539	0	34	-1.0	-51.85	293.60	-0.08	-51.93
CC1=C(C(=O)N2CCCC2C2=NN=N[N-]2)N=C(CN)S1	REAL250004703539	1	34	-1.0	-51.86	293.65	-0.05	-51.91
O=C(C1=C2CNCCN2N=C1)N1CCCC1C1=N[N-]N=N1	REAL250004703540	0	36	-1.0	-54.05	291.38	-0.76	-54.81
O=C(C1=C2CNCCN2N=C1)N1CCCC1C1=NN=N[N-]1	REAL250004703540	1	36	-1.0	-54.07	291.44	-0.75	-54.82
NC(=O)C[C@H](N)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703550	0	32	-1.0	-54.02	268.01	-4.56	-58.58
NC(=O)C[C@H](N)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703550	1	32	-1.0	-54.04	268.07	-4.53	-58.57
COC(=O)C[C@@H](N)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703555	1	34	-1.0	-48.47	284.06	-0.63	-49.10
COC(=O)C[C@@H](N)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703555	1	34	-1.0	-48.47	284.13	-0.60	-49.07
O=C(C1C2NCCOC21)N1CCCC1C1=N[N-]N=N1	REAL250004703557	0	34	-1.0	-55.14	261.30	-0.02	-55.16
O=C(C1C2NCCOC21)N1CCCC1C1=NN=N[N-]1	REAL250004703557	1	34	-1.0	-55.13	261.36	-0.02	-55.15
CC1=C(C(=O)N2CCCC2C2=N[N-]N=N2)SC(CN)=N1	REAL250004703564	0	34	-1.0	-52.67	291.41	-1.03	-53.70
CC1=C(C(=O)N2CCCC2C2=NN=N[N-]2)SC(CN)=N1	REAL250004703564	1	34	-1.0	-52.70	291.47	-1.01	-53.71
O=C(C1=C2CNCCN2C=N1)N1CCCC1C1=NN=N[N-]1	REAL250004703571	1	36	-1.0	-57.23	291.37	1.59	-55.64
O=C(C1=C2CNCCN2C=N1)N1CCCC1C1=N[N-]N=N1	REAL250004703571	1	36	-1.0	-57.18	291.32	1.57	-55.61
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703583	0	34	-1.0	-83.12	282.54	0.34	-82.78
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703583	1	34	-1.0	-83.08	282.60	0.37	-82.71
[NH3+][C@@H](CC(=O)N1CCCC1C1=N[N-]N=N1)C(=O)[O-]	REAL250004703584	0	31	-1.0	-57.30	263.43	-0.10	-57.40
[NH3+][C@@H](CC(=O)N1CCCC1C1=NN=N[N-]1)C(=O)[O-]	REAL250004703584	1	31	-1.0	-57.31	263.48	-0.07	-57.38
O=C(C1=C2CNCCN2C=C1)N1CCCC1C1=N[N-]N=N1	REAL250004703595	1	37	-1.0	-56.02	295.35	1.17	-54.85
CC1=NC(N)=NC=C1C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703601	0	33	-1.0	-49.44	275.17	1.50	-47.94
CC1=NC(N)=NC=C1C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703601	1	33	-1.0	-49.52	275.22	1.51	-48.01
COC(=O)[C@@]1(N)C[C@H](C(=O)N2CCCC2C2=N[N-]N=N2)C1	REAL250004703603	0	38	-1.0	-53.29	313.35	0.48	-52.81
COC(=O)[C@@]1(N)C[C@H](C(=O)N2CCCC2C2=NN=N[N-]2)C1	REAL250004703603	1	38	-1.0	-53.34	313.41	0.50	-52.84
NC1=CN(CC(=O)N2CCCC2C2=NN=N[N-]2)N=C1	REAL250004703621	0	32	-1.0	-61.62	275.15	-0.06	-61.68
NC1=CN(CC(=O)N2CCCC2C2=N[N-]N=N2)N=C1	REAL250004703621	1	32	-1.0	-61.61	275.09	-0.09	-61.70
NC(CC1=CC=CS1)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703624	1	35	-1.0	-52.29	300.22	1.42	-50.87
COC(=O)[C@H](N)CC(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703628	0	34	-1.0	-50.65	289.11	-0.37	-51.02
COC(=O)[C@H](N)CC(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703628	1	34	-1.0	-50.63	289.17	-0.35	-50.98
NC1=CC=C2NC(C(=O)N3CCCC3C3=NN=N[N-]3)=CC2=C1	REAL250004703630	0	36	-1.0	-54.10	299.28	1.96	-52.14
NC1=CC=C2NC(C(=O)N3CCCC3C3=N[N-]N=N3)=CC2=C1	REAL250004703630	1	36	-1.0	-54.08	299.22	1.95	-52.13
CO[C@H](C)[C@H](N)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703637	1	35	-1.0	-51.56	283.64	-1.44	-53.00
O=C(C1CCNC2C1C2(F)F)N1CCCC1C1=N[N-]N=N1	REAL250004703646	0	36	-1.0	-50.38	292.81	1.21	-49.17
O=C(C1CCNC2C1C2(F)F)N1CCCC1C1=NN=N[N-]1	REAL250004703646	1	36	-1.0	-50.38	292.87	1.22	-49.16
O=C(C1CNCC(F)(F)C1)N1CCCC1C1=N[N-]N=N1	REAL250004703652	0	35	-1.0	-50.88	287.41	0.50	-50.38
O=C(C1CNCC(F)(F)C1)N1CCCC1C1=NN=N[N-]1	REAL250004703652	1	35	-1.0	-50.86	287.46	0.52	-50.34
CN1N=CC=C1C(N)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703656	0	35	-1.0	-50.39	284.85	-1.06	-51.45
CN1N=CC=C1C(N)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703656	1	35	-1.0	-50.36	284.91	-1.05	-51.41
O=C(C1CCNC2=CC=CC=C21)N1CCCC1C1=N[N-]N=N1	REAL250004703660	0	39	-1.0	-55.19	310.70	3.55	-51.64
O=C(C1CCNC2=CC=CC=C21)N1CCCC1C1=NN=N[N-]1	REAL250004703660	1	39	-1.0	-55.19	310.77	3.56	-51.63
CC(C)CC(ON)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703661	0	38	-1.0	-52.59	296.55	1.75	-50.84
CC(C)CC(ON)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703661	1	38	-1.0	-52.57	296.61	1.76	-50.81
NC1=CN=C(C(=O)N2CCCC2C2=NN=N[N-]2)C(Cl)=C1	REAL250004703662	0	31	-1.0	-56.97	276.09	1.16	-55.81
NC1=CN=C(C(=O)N2CCCC2C2=N[N-]N=N2)C(Cl)=C1	REAL250004703662	1	31	-1.0	-56.99	276.03	1.14	-55.85
NCC1=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=NO1	REAL250004703666	0	31	-1.0	-50.89	268.28	-0.73	-51.62
NCC1=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=NO1	REAL250004703666	1	31	-1.0	-50.87	268.34	-0.71	-51.58
CCOCC(N)C(=O)N1CCCC1C1=N[N-]N=N1	REAL250004703671	1	35	-1.0	-48.69	287.43	-1.40	-50.09
CCOCC(N)C(=O)N1CCCC1C1=NN=N[N-]1	REAL250004703671	1	35	-1.0	-48.69	287.49	-1.37	-50.06
NC1=C(F)C=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=C1F	REAL250004703677	0	32	-1.0	-40.07	269.22	1.14	-38.93
NC1=C(F)C=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=C1F	REAL250004703677	1	32	-1.0	-40.07	269.28	1.15	-38.92
NC1=CC=CC(C(=O)N2CCCC2C2=N[N-]N=N2)=C1F	REAL250004703688	0	32	-1.0	-57.29	272.36	1.59	-55.70
NC1=CC=CC(C(=O)N2CCCC2C2=NN=N[N-]2)=C1F	REAL250004703688	1	32	-1.0	-57.30	272.41	1.60	-55.70
O=C(C[C@@H]1CC2=CC=CC=C2N1)N1CCCC1C1=N[N-]N=N1	REAL250004703698	0	39	-1.0	-50.97	316.32	4.06	-46.91
O=C(C[C@@H]1CC2=CC=CC=C2N1)N1CCCC1C1=NN=N[N-]1	REAL250004703698	1	39	-1.0	-50.96	316.38	4.09	-46.87
O=C(C1=COC2=C1CNC2)N1CCCC1C1=N[N-]N=N1	REAL250004703700	0	33	-1.0	-55.85	273.30	-0.40	-56.25
O=C(C1=COC2=C1CNC2)N1CCCC1C1=NN=N[N-]1	REAL250004703700	1	33	-1.0	-55.87	273.36	-0.39	-56.26
O=C(C1CNC2(CCC2)CO1)N1CCCC1C1=N[N-]N=N1	REAL250004703709	1	40	-1.0	-57.24	309.78	0.93	-56.31
COC(=O)C1(N)CC(NC(=O)CCC2=N[N-]N=N2)C1	REAL250004703718	0	34	-1.0	-44.42	292.21	-1.36	-45.78
COC(=O)C1(N)CC(NC(=O)CCC2=NN=N[N-]2)C1	REAL250004703718	1	34	-1.0	-44.49	292.27	-1.34	-45.83
CN(CC1=CC=CC(N)=C1)C(=O)CCC1=N[N-]N=N1	REAL250004703726	0	34	-1.0	-41.90	289.86	2.67	-39.23
CN(CC1=CC=CC(N)=C1)C(=O)CCC1=NN=N[N-]1	REAL250004703726	1	34	-1.0	-41.89	289.92	2.69	-39.20
NC(CNC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004703748	0	27	-1.0	-39.45	249.27	-1.96	-41.41
NC(CNC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004703748	1	27	-1.0	-39.47	249.33	-1.95	-41.42
COC(=O)C1(N)CC(CNC(=O)CCC2=N[N-]N=N2)C1	REAL250004703751	0	37	-1.0	-43.68	313.91	-0.64	-44.32
COC(=O)C1(N)CC(CNC(=O)CCC2=NN=N[N-]2)C1	REAL250004703751	1	37	-1.0	-43.67	313.97	-0.62	-44.29
NC1=CC=C2CCCN(C(=O)CCC3=N[N-]N=N3)C2=C1	REAL250004703757	0	35	-1.0	-41.04	283.23	3.05	-37.99
NC1=CC=C2CCCN(C(=O)CCC3=NN=N[N-]3)C2=C1	REAL250004703757	1	35	-1.0	-41.01	283.29	3.07	-37.94
CC1=CC(N)=C(NC(=O)CCC2=N[N-]N=N2)C=C1C	REAL250004703759	0	34	-1.0	-41.12	283.08	1.96	-39.16
CC1=CC(N)=C(NC(=O)CCC2=NN=N[N-]2)C=C1C	REAL250004703759	1	34	-1.0	-41.15	283.14	1.98	-39.17
NC1=CC=CC(CCNC(=O)CCC2=N[N-]N=N2)=C1	REAL250004703763	0	34	-1.0	-41.06	294.18	1.33	-39.73
NC1=CC=CC(CCNC(=O)CCC2=NN=N[N-]2)=C1	REAL250004703763	1	34	-1.0	-41.07	294.24	1.35	-39.72
NC1CCN(C(=O)CCC2=N[N-]N=N2)CC1(F)F	REAL250004703764	1	31	-1.0	-42.12	261.71	-0.09	-42.21
NC1CCN(C(=O)CCC2=NN=N[N-]2)CC1(F)F	REAL250004703764	1	31	-1.0	-42.15	261.77	-0.08	-42.23
O=C(CCC1=N[N-]N=N1)N1CCNCC(F)(F)C1	REAL250004703766	0	31	-1.0	-37.45	255.26	0.85	-36.60
O=C(CCC1=NN=N[N-]1)N1CCNCC(F)(F)C1	REAL250004703766	1	31	-1.0	-37.44	255.32	0.87	-36.57
NC1=CC=CC2=C1CN(C(=O)CCC1=N[N-]N=N1)CC2	REAL250004703768	0	35	-1.0	-40.21	285.91	2.92	-37.29
NC1=CC=CC2=C1CN(C(=O)CCC1=NN=N[N-]1)CC2	REAL250004703768	1	35	-1.0	-40.18	285.97	2.94	-37.24
COC(=O)[C@@]1(N)C[C@@H](NC(=O)CCC2=N[N-]N=N2)C1	REAL250004703783	0	34	-1.0	-40.83	292.64	-1.27	-42.10
COC(=O)[C@@]1(N)C[C@@H](NC(=O)CCC2=NN=N[N-]2)C1	REAL250004703783	1	34	-1.0	-40.78	292.70	-1.26	-42.04
NC1=CC=C2C(=C1)CCCN2C(=O)CCC1=N[N-]N=N1	REAL250004703801	0	35	-1.0	-41.74	283.26	3.04	-38.70
NC1=CC=C2C(=C1)CCCN2C(=O)CCC1=NN=N[N-]1	REAL250004703801	1	35	-1.0	-41.72	283.31	3.05	-38.67
NC1=CC=C2CCN(C(=O)CCC3=N[N-]N=N3)CC2=C1	REAL250004703814	0	35	-1.0	-40.39	289.06	2.85	-37.54
NC1=CC=C2CCN(C(=O)CCC3=NN=N[N-]3)CC2=C1	REAL250004703814	1	35	-1.0	-40.38	289.11	2.87	-37.51
NC1=CC=C2CN(C(=O)CCC3=N[N-]N=N3)CCC2=C1	REAL250004703821	0	35	-1.0	-40.49	289.06	2.85	-37.64
NC1=CC=C2CN(C(=O)CCC3=NN=N[N-]3)CCC2=C1	REAL250004703821	1	35	-1.0	-40.46	289.11	2.87	-37.59
O=C(CCC1=N[N-]N=N1)NCC1=CC=C2NCCOC2=C1	REAL250004703824	0	36	-1.0	-42.30	306.43	0.76	-41.54
O=C(CCC1=NN=N[N-]1)NCC1=CC=C2NCCOC2=C1	REAL250004703824	1	36	-1.0	-42.29	306.49	0.77	-41.52
O=C(CCC1=N[N-]N=N1)N1CCCC(NCC(F)F)C1	REAL250004703831	0	37	-1.0	-40.45	304.92	1.78	-38.67
O=C(CCC1=NN=N[N-]1)N1CCCC(NCC(F)F)C1	REAL250004703831	1	37	-1.0	-40.48	304.98	1.79	-38.69
CN1N=C([C@H]2CCCN2)N=C1NC(=O)CCC1=N[N-]N=N1	REAL250004703837	0	37	-1.0	-45.83	312.79	2.18	-43.65
CN1N=C([C@H]2CCCN2)N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004703837	1	37	-1.0	-45.86	312.85	2.20	-43.66
COC(=O)[C@@H]1C[C@H](NC(=O)CCC2=N[N-]N=N2)CN1	REAL250004703840	0	34	-1.0	-41.31	291.11	-1.32	-42.63
COC(=O)[C@@H]1C[C@H](NC(=O)CCC2=NN=N[N-]2)CN1	REAL250004703840	1	34	-1.0	-41.27	291.17	-1.30	-42.57
CC1(C)NCC2=C1N=C(NC(=O)CCC1=N[N-]N=N1)S2	REAL250004703850	0	34	-1.0	-39.12	297.83	-0.04	-39.16
CC1(C)NCC2=C1N=C(NC(=O)CCC1=NN=N[N-]1)S2	REAL250004703850	1	34	-1.0	-39.09	297.89	-0.02	-39.11
C#CCNCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703874	0	36	-1.0	-49.01	292.03	1.68	-47.33
C#CCNCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703874	1	36	-1.0	-49.01	292.09	1.69	-47.32
CC(C)OC[C@H](N)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703879	1	44	-1.0	-45.98	330.88	1.13	-44.85
CC(C)OC[C@H](N)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703879	1	44	-1.0	-45.98	330.93	1.15	-44.83
NC1=CC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=N1	REAL250004703886	0	37	-1.0	-50.42	292.08	2.47	-47.95
NC1=CC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=N1	REAL250004703886	1	37	-1.0	-50.42	292.12	2.49	-47.93
N[C@H](CO)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703891	1	35	-1.0	-44.88	271.47	-3.49	-48.37
N[C@H](CO)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703891	1	35	-1.0	-44.90	271.54	-3.48	-48.38
NC1=CC=NC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=C1	REAL250004703898	0	37	-1.0	-51.67	288.43	2.32	-49.35
NC1=CC=NC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=C1	REAL250004703898	1	37	-1.0	-51.68	288.49	2.33	-49.35
NC1=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=CC=N1	REAL250004703904	0	37	-1.0	-48.21	290.05	2.37	-45.84
NC1=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=CC=N1	REAL250004703904	1	37	-1.0	-48.17	290.01	2.36	-45.81
NC(CO)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703908	1	35	-1.0	-46.06	270.95	-3.43	-49.49
NC(CO)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703908	1	35	-1.0	-46.05	271.01	-3.40	-49.45
CN1N=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)C=C1N	REAL250004703910	0	38	-1.0	-53.62	295.68	2.45	-51.17
CN1N=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)C=C1N	REAL250004703910	1	38	-1.0	-53.62	295.62	2.45	-51.17
NC1=NC=C(C(=O)N2CCCCC2CC2=NN=N[N-]2)S1	REAL250004703914	0	34	-1.0	-52.24	279.65	1.72	-50.52
NC1=NC=C(C(=O)N2CCCCC2CC2=N[N-]N=N2)S1	REAL250004703914	1	34	-1.0	-52.22	279.60	1.71	-50.51
CN1N=C(N)C=C1C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703925	0	38	-1.0	-46.97	299.16	1.99	-44.98
CN1N=C(N)C=C1C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703925	1	38	-1.0	-47.03	298.74	1.99	-45.04
COC[C@H](N)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703941	1	38	-1.0	-45.71	288.75	-0.59	-46.30
COC[C@H](N)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703941	1	38	-1.0	-45.71	288.80	-0.58	-46.29
NC(=O)C[C@H](N)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703947	0	38	-1.0	-47.60	297.30	-3.16	-50.76
NC(=O)C[C@H](N)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703947	1	38	-1.0	-47.61	297.37	-3.16	-50.77
COC(=O)C[C@@H](N)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703949	1	40	-1.0	-50.38	308.03	1.18	-49.20
COC(=O)C[C@@H](N)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703949	1	40	-1.0	-50.35	308.10	1.20	-49.15
O=C(C1C2NCCOC21)N1CCCCC1CC1=N[N-]N=N1	REAL250004703950	0	40	-1.0	-47.73	286.35	0.53	-47.20
O=C(C1C2NCCOC21)N1CCCCC1CC1=NN=N[N-]1	REAL250004703950	1	40	-1.0	-47.75	286.40	0.54	-47.21
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703959	0	40	-1.0	-78.11	307.32	2.17	-75.94
[NH3+][C@@H](CCC(=O)[O-])C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703959	1	40	-1.0	-78.07	307.37	2.18	-75.89
[NH3+][C@@H](CC(=O)N1CCCCC1CC1=N[N-]N=N1)C(=O)[O-]	REAL250004703960	0	37	-1.0	-65.25	287.31	1.67	-63.58
[NH3+][C@@H](CC(=O)N1CCCCC1CC1=NN=N[N-]1)C(=O)[O-]	REAL250004703960	1	37	-1.0	-65.26	287.36	1.68	-63.58
NC1=CN(CC(=O)N2CCCCC2CC2=NN=N[N-]2)N=C1	REAL250004703980	0	38	-1.0	-55.05	302.80	1.43	-53.62
NC1=CN(CC(=O)N2CCCCC2CC2=N[N-]N=N2)N=C1	REAL250004703980	1	38	-1.0	-55.07	302.74	1.42	-53.65
COC(=O)[C@H](N)CC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703985	0	40	-1.0	-47.69	317.58	1.01	-46.68
COC(=O)[C@H](N)CC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703985	1	40	-1.0	-47.71	317.64	1.02	-46.69
CO[C@H](C)[C@H](N)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703991	1	41	-1.0	-47.29	307.55	0.36	-46.93
CC(C)CC(ON)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703998	0	44	-1.0	-44.77	323.92	3.79	-40.98
CC(C)CC(ON)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703998	1	44	-1.0	-44.76	323.94	3.80	-40.96
C[C@H](ON)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004703999	0	35	-1.0	-49.63	267.45	1.53	-48.10
C[C@H](ON)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004703999	1	35	-1.0	-49.64	267.51	1.54	-48.10
NCC1=CC(C(=O)N2CCCCC2CC2=N[N-]N=N2)=NO1	REAL250004704000	0	37	-1.0	-47.63	292.48	1.07	-46.56
NCC1=CC(C(=O)N2CCCCC2CC2=NN=N[N-]2)=NO1	REAL250004704000	1	37	-1.0	-47.62	292.54	1.10	-46.52
CCOCC(N)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004704003	1	41	-1.0	-44.60	316.44	0.02	-44.58
CCOCC(N)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704003	1	41	-1.0	-44.59	316.50	0.04	-44.55
NOCCCC(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004704007	0	38	-1.0	-50.20	293.75	1.63	-48.57
NOCCCC(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704007	1	38	-1.0	-50.17	293.80	1.64	-48.53
N[C@@H](CF)C(=O)N1CCCCC1CC1=N[N-]N=N1	REAL250004704013	0	34	-1.0	-44.76	261.58	0.44	-44.32
N[C@@H](CF)C(=O)N1CCCCC1CC1=NN=N[N-]1	REAL250004704013	1	34	-1.0	-44.75	261.63	0.45	-44.30
O=C(CCC1=N[N-]N=N1)NC1CCNC2=CC=CC=C21	REAL250004704022	0	35	-1.0	-42.49	286.52	1.89	-40.60
O=C(CCC1=NN=N[N-]1)NC1CCNC2=CC=CC=C21	REAL250004704022	1	35	-1.0	-42.51	286.58	1.91	-40.60
NC(CCNC(=O)CCC1=N[N-]N=N1)C(F)(F)F	REAL250004704023	0	30	-1.0	-39.60	270.73	-1.42	-41.02
NC(CCNC(=O)CCC1=NN=N[N-]1)C(F)(F)F	REAL250004704023	1	30	-1.0	-39.62	270.79	-1.41	-41.03
NC1CCN(C(=O)CCC2=N[N-]N=N2)CCC1(F)F	REAL250004704031	1	34	-1.0	-38.49	271.62	0.86	-37.63
NC1CCN(C(=O)CCC2=NN=N[N-]2)CCC1(F)F	REAL250004704031	1	34	-1.0	-38.52	271.68	0.88	-37.64
CS(=O)(=NC(=O)CCC1=N[N-]N=N1)C1=CC=C(N)C=C1	REAL250004704066	0	33	-1.0	-55.15	296.86	-0.63	-55.78
CS(=O)(=NC(=O)CCC1=NN=N[N-]1)C1=CC=C(N)C=C1	REAL250004704066	1	33	-1.0	-55.08	296.92	-0.62	-55.70
O=C(CCC1=N[N-]N=N1)N1CCNCC1C1=CNN=C1	REAL250004704067	0	35	-1.0	-42.82	283.32	-1.15	-43.97
O=C(CCC1=NN=N[N-]1)N1CCNCC1C1=CNN=C1	REAL250004704067	1	35	-1.0	-42.80	283.38	-1.14	-43.94
NC1=CC=C(F)C(NC(=O)CCC2=N[N-]N=N2)=C1F	REAL250004704068	0	28	-1.0	-44.00	262.68	0.72	-43.28
NC1=CC=C(F)C(NC(=O)CCC2=NN=N[N-]2)=C1F	REAL250004704068	1	28	-1.0	-43.99	262.74	0.73	-43.26
O=C(CCC1=N[N-]N=N1)NC1CCNC2=NC=CC=C21	REAL250004704069	0	34	-1.0	-42.27	281.37	0.93	-41.34
O=C(CCC1=NN=N[N-]1)NC1CCNC2=NC=CC=C21	REAL250004704069	1	34	-1.0	-42.27	281.42	0.94	-41.33
CN(CC1COCCN1)C(=O)CCC1=N[N-]N=N1	REAL250004704071	1	35	-1.0	-40.40	280.24	-0.31	-40.71
CN(CC1COCCN1)C(=O)CCC1=NN=N[N-]1	REAL250004704071	1	35	-1.0	-40.43	280.30	-0.29	-40.72
O=C(CCC1=N[N-]N=N1)N1C[C@H]2OC(=O)O[C@H]2CN1	REAL250004704092	0	30	-1.0	-43.09	259.96	0.88	-42.21
O=C(CCC1=NN=N[N-]1)N1C[C@H]2OC(=O)O[C@H]2CN1	REAL250004704092	1	30	-1.0	-43.07	260.02	0.89	-42.18
O=C(CCC1=N[N-]N=N1)N1CCOCC2(COCCN2)C1	REAL250004704108	0	40	-1.0	-39.97	301.37	-0.18	-40.15
O=C(CCC1=NN=N[N-]1)N1CCOCC2(COCCN2)C1	REAL250004704108	1	40	-1.0	-39.94	301.43	-0.16	-40.10
O=C(CCC1=N[N-]N=N1)NCC1CC(F)(F)CN1	REAL250004704117	0	31	-1.0	-40.20	270.49	-1.08	-41.28
O=C(CCC1=NN=N[N-]1)NCC1CC(F)(F)CN1	REAL250004704117	1	31	-1.0	-40.19	270.55	-1.06	-41.25
CN1N=C([C@@H]2CCCN2)N=C1NC(=O)CCC1=N[N-]N=N1	REAL250004704121	0	37	-1.0	-44.80	311.57	2.08	-42.72
CN1N=C([C@@H]2CCCN2)N=C1NC(=O)CCC1=NN=N[N-]1	REAL250004704121	1	37	-1.0	-44.77	311.63	2.09	-42.68
CC1(CNC(=O)CCC2=N[N-]N=N2)CC(F)(F)CN1	REAL250004704123	0	34	-1.0	-39.66	287.84	-0.40	-40.06
CC1(CNC(=O)CCC2=NN=N[N-]2)CC(F)(F)CN1	REAL250004704123	1	34	-1.0	-39.63	287.90	-0.39	-40.02
O=C(CCC1=N[N-]N=N1)NC1=CN=C2CNCCN12	REAL250004704144	0	32	-1.0	-43.94	269.50	-0.02	-43.96
O=C(CCC1=NN=N[N-]1)NC1=CN=C2CNCCN12	REAL250004704144	1	32	-1.0	-43.91	269.56	-0.01	-43.92
CN1N=CC=C1C1CNCCN1C(=O)CCC1=N[N-]N=N1	REAL250004704146	0	38	-1.0	-42.38	297.89	0.41	-41.97
CN1N=CC=C1C1CNCCN1C(=O)CCC1=NN=N[N-]1	REAL250004704146	1	38	-1.0	-42.39	297.95	0.42	-41.97
O=C(CCC1=N[N-]N=N1)N1CCNCC1C1=CC=CC=N1	REAL250004704148	0	37	-1.0	-41.91	298.83	1.07	-40.84
O=C(CCC1=NN=N[N-]1)N1CCNCC1C1=CC=CC=N1	REAL250004704148	1	37	-1.0	-41.96	298.89	1.09	-40.87
O=C(CCC1=N[N-]N=N1)NC1CNCC2=NC=CN2C1	REAL250004704157	0	35	-1.0	-43.83	290.65	-0.81	-44.64
O=C(CCC1=NN=N[N-]1)NC1CNCC2=NC=CN2C1	REAL250004704157	1	35	-1.0	-43.82	290.70	-0.80	-44.62
C[NH+](C)CCN(CC(=O)[O-])C(=O)CCC1=N[N-]N=N1	REAL250004704164	0	36	-1.0	-95.04	303.46	4.36	-90.68
C[NH+](C)CCN(CC(=O)[O-])C(=O)CCC1=NN=N[N-]1	REAL250004704164	1	36	-1.0	-95.07	303.51	4.38	-90.69
O=C([O-])C[NH+]1CCC(NC(=O)CCC2=NN=N[N-]2)CC1	REAL250004704242	1	37	-1.0	-65.59	303.70	2.95	-62.64
O=C([O-])C[NH2+]CC1CCCN(C(=O)CCC2=NN=N[N-]2)C1	REAL250004704273	0	40	-1.0	-74.97	323.96	3.67	-71.30
[NH3+][C@@H](CCCNC(=O)CCC1=N[N-]N=N1)C(=O)[O-]	REAL250004704326	0	33	-1.0	-77.66	285.84	-0.67	-78.33
[NH3+][C@@H](CCCNC(=O)CCC1=NN=N[N-]1)C(=O)[O-]	REAL250004704326	1	33	-1.0	-77.64	285.91	-0.65	-78.29
O=C1CCC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CC=C12	REAL250004704341	0	33	-1.0	-42.22	282.93	5.46	-36.76
NC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(F)=C1	REAL250004704342	0	29	-1.0	-43.06	261.41	2.58	-40.48
CC(C)C1=NN(C)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704344	0	36	-1.0	-42.08	305.55	4.30	-37.78
O=C1[N-]N=NN1C1=CC=C(C2=CC=CN=C2F)C=C1	REAL250004704345	0	26	-1.0	-41.69	241.30	2.84	-38.85
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3CCCC3=C2)C=C1	REAL250004704346	0	34	-1.0	-40.25	280.56	6.37	-33.88
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3CCCCC3=C2)C=C1	REAL250004704347	0	37	-1.0	-40.06	297.75	6.96	-33.10
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2CCCC3)C=C1	REAL250004704348	0	37	-1.0	-39.24	298.72	6.95	-32.29
O=C1[N-]N=NN1C1=CC=C(C2=CC=NC(Cl)=C2)C=C1	REAL250004704349	0	26	-1.0	-39.95	247.09	3.14	-36.81
CC1CC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CC=C2O1	REAL250004704350	0	35	-1.0	-41.01	291.99	5.08	-35.93
O=C1[N-]N=NN1C1=CC=C(C2=CN=CC(F)=C2)C=C1	REAL250004704351	0	26	-1.0	-38.76	236.46	2.77	-35.99
CN(C)C1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704352	0	35	-1.0	-40.19	292.47	4.97	-35.22
COCCC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704353	0	37	-1.0	-40.34	311.58	4.98	-35.36
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(C3CCC3)C=C2)C=C1	REAL250004704354	0	37	-1.0	-39.62	300.75	7.06	-32.56
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CS1	REAL250004704355	0	27	-1.0	-39.14	248.27	4.28	-34.86
CSCC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704356	0	34	-1.0	-41.40	301.15	6.34	-35.06
CSCC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704357	0	34	-1.0	-41.40	301.15	6.34	-35.06
CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1C#N	REAL250004704358	0	31	-1.0	-47.16	277.96	5.28	-41.88
COCCC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704359	0	37	-1.0	-40.90	311.59	4.97	-35.93
CCN1N=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704360	0	30	-1.0	-38.61	255.22	2.81	-35.80
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2F)C=C1	REAL250004704361	0	27	-1.0	-40.33	246.36	4.69	-35.64
O=C1[N-]N=NN1C1=CC=C(C2=CC(F)=C(F)C(F)=C2)C=C1	REAL250004704362	0	27	-1.0	-38.18	254.01	4.65	-33.53
CC(C)(C)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704363	0	39	-1.0	-39.58	311.15	6.79	-32.79
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(F)=C2)C=C1	REAL250004704364	0	27	-1.0	-39.01	241.44	4.53	-34.48
CCC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704365	0	33	-1.0	-39.70	277.91	5.91	-33.79
COC1=CC(C)=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1C	REAL250004704366	0	37	-1.0	-39.71	306.33	5.17	-34.54
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C(F)C=C1F	REAL250004704367	0	30	-1.0	-37.86	273.06	5.41	-32.45
CC(=O)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(F)=C1	REAL250004704368	0	32	-1.0	-42.00	286.68	5.08	-36.92
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2Cl)C=C1	REAL250004704369	0	27	-1.0	-39.62	253.84	5.03	-34.59
COC1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704370	0	31	-1.0	-41.35	269.03	4.11	-37.24
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC([N+](=O)[O-])=C2)C=C1	REAL250004704371	0	29	-1.0	-44.80	263.22	5.14	-39.66
CC(=O)C1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704372	0	32	-1.0	-48.11	277.77	4.94	-43.17
CC(=O)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704373	0	32	-1.0	-43.84	275.27	4.86	-38.98
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)C=C2)C=C1	REAL250004704374	0	27	-1.0	-39.13	241.43	4.53	-34.60
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)C=C2F)C=C1	REAL250004704375	0	27	-1.0	-40.02	252.77	4.77	-35.25
COC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704376	0	31	-1.0	-41.80	264.50	3.76	-38.04
CC(C)C1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704377	0	36	-1.0	-39.77	295.21	6.37	-33.40
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3OCCC3=C2)C=C1	REAL250004704378	0	32	-1.0	-41.04	270.96	4.32	-36.72
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(CO)=C2)C=C1	REAL250004704379	0	31	-1.0	-42.30	267.84	1.78	-40.52
CC(C)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704380	0	36	-1.0	-39.58	295.19	6.38	-33.20
COC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1OC	REAL250004704381	0	35	-1.0	-43.17	303.20	4.09	-39.08
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1OC	REAL250004704382	0	35	-1.0	-42.54	293.69	3.69	-38.85
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=CC=CC=C32)C=C1	REAL250004704383	0	33	-1.0	-41.07	282.24	6.71	-34.36
O=C1[N-]N=NN1C1=CC=C(C2=CC(F)=CC(F)=C2)C=C1	REAL250004704384	0	27	-1.0	-37.58	247.85	4.60	-32.98
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(Cl)N=C2)C=C1	REAL250004704385	0	26	-1.0	-39.25	246.91	3.12	-36.13
O=C1[N-]N=NN1C1=CC=C(C2=CC3=CC=CC=C3N=C2)C=C1	REAL250004704386	0	32	-1.0	-41.69	276.36	4.83	-36.86
COC1=CC=C(F)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704387	0	31	-1.0	-40.94	275.45	4.17	-36.77
CSC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704388	0	31	-1.0	-39.95	275.18	5.49	-34.46
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)C(F)=C2)C=C1	REAL250004704389	0	27	-1.0	-40.34	247.72	4.59	-35.75
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704390	0	30	-1.0	-40.31	262.21	1.18	-39.13
O=C1[N-]N=NN1C1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)C=C1	REAL250004704391	0	29	-1.0	-40.29	263.21	5.14	-35.15
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)N=C2)C=C1	REAL250004704392	0	26	-1.0	-39.93	236.46	2.64	-37.29
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL250004704393	0	27	-1.0	-38.62	251.75	4.98	-33.64
CC1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704394	0	30	-1.0	-39.17	256.84	5.13	-34.04
CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704395	0	30	-1.0	-39.84	256.43	5.13	-34.71
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704396	0	30	-1.0	-39.93	256.43	5.14	-34.79
CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1C	REAL250004704397	0	33	-1.0	-39.10	273.85	5.67	-33.43
CC1=CC=C(C)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704398	0	33	-1.0	-39.09	279.64	5.85	-33.24
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(Cl)=C2)C=C1	REAL250004704399	0	27	-1.0	-38.74	251.76	4.98	-33.76
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(O)=C2)C=C1	REAL250004704400	0	28	-1.0	-41.57	246.05	1.61	-39.96
N#CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704401	0	28	-1.0	-41.08	255.80	4.86	-36.22
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704402	0	31	-1.0	-40.68	264.48	3.76	-36.92
N#CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)S1	REAL250004704403	0	25	-1.0	-38.90	249.44	4.25	-34.65
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC(C)=C1	REAL250004704404	0	33	-1.0	-39.77	277.84	5.79	-33.98
N#CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704405	0	28	-1.0	-43.45	255.86	4.86	-38.59
CC1=NOC(C)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704406	0	29	-1.0	-38.45	260.65	3.57	-34.88
O=C1[N-]N=NN1C1=CC=C(C2=CN=CC(F)=C2)C=C1	REAL250004704407	0	26	-1.0	-38.76	236.46	2.77	-35.99
CC(=O)NC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704409	0	33	-1.0	-49.08	287.27	3.04	-46.04
O=C1[N-]N=NN1C1=CC=C(C2=C(Cl)SC=C2)C=C1	REAL250004704410	0	24	-1.0	-39.54	245.93	4.17	-35.37
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CNC1=O	REAL250004704411	0	30	-1.0	-43.61	267.43	2.33	-41.28
CC(C)(O)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704412	0	37	-1.0	-40.15	304.01	3.17	-36.98
N#CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=CS1	REAL250004704413	0	25	-1.0	-42.28	250.57	4.04	-38.24
CC1=CC=C(C)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704414	0	33	-1.0	-39.09	279.64	5.85	-33.24
CN1C=NC2=CC=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=C21	REAL250004704415	0	33	-1.0	-44.57	283.37	5.81	-38.76
N#CC1=CC=C(F)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704416	0	28	-1.0	-44.37	265.18	4.85	-39.52
N#CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)S1	REAL250004704417	0	25	-1.0	-38.90	249.44	4.25	-34.65
O=C1[N-]N=NN1C1=CC=C(C2=C3C=CN=C3NC=C2)C=C1	REAL250004704418	0	30	-1.0	-51.25	268.29	3.99	-47.26
CC(C)(C)C1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704419	0	39	-1.0	-38.87	301.04	6.31	-32.56
NC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1CO	REAL250004704420	0	33	-1.0	-45.27	278.40	-0.07	-45.34
O=C1[N-]N=NN1C1=CC=C(C2=NNC(C3CC3)=C2)C=C1	REAL250004704421	0	31	-1.0	-40.07	273.54	3.19	-36.88
O=C1[N-]N=NN1C1=CC=C(C2=CC(C3CC3)=NN2)C=C1	REAL250004704421	1	31	-1.0	-38.69	270.08	3.12	-35.57
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=CC=CN=C32)C=C1	REAL250004704422	0	32	-1.0	-46.43	280.78	5.36	-41.07
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3OCOC3=C2)C=C1	REAL250004704423	0	30	-1.0	-42.06	261.08	3.13	-38.93
O=C1[N-]N=NN1C1=CC=C(C2=CNC3=NC=CC3=C2)C=C1	REAL250004704424	0	30	-1.0	-45.56	268.59	4.10	-41.46
O=C1[N-]N=NN1C1=CC=C(C2=CN=C3NC=CC3=C2)C=C1	REAL250004704424	1	30	-1.0	-43.68	261.44	3.75	-39.93
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=N1	REAL250004704425	0	29	-1.0	-39.66	251.82	3.33	-36.33
O=C1[N-]N=NN1C1=CC=C(C2=CC3=CC=CC=C3O2)C=C1	REAL250004704426	0	30	-1.0	-39.63	267.34	5.15	-34.48
O=C1[N-]N=NN1C1=CC=C(C2=CC3=CC=CC=C3S2)C=C1	REAL250004704427	0	30	-1.0	-39.45	275.00	6.10	-33.35
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2OCC3)C=C1	REAL250004704428	0	32	-1.0	-42.25	277.21	4.58	-37.67
O=C1[N-]N=NN1C1=CC=C(C2=CN=CC3=CC=CC=C32)C=C1	REAL250004704429	0	32	-1.0	-41.38	277.58	4.96	-36.42
CC1=NN(C)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704430	0	30	-1.0	-39.27	258.07	2.60	-36.67
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3OC=NC3=C2)C=C1	REAL250004704431	0	29	-1.0	-45.20	256.70	1.36	-43.84
O=C1[N-]N=NN1C1=CC=C(C2=C3OC=CC3=CC=C2)C=C1	REAL250004704432	0	30	-1.0	-43.45	269.17	5.05	-38.40
O=C1CC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CC=C2N1	REAL250004704433	0	32	-1.0	-43.31	277.06	2.94	-40.37
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2OCC3)C=C1	REAL250004704434	0	32	-1.0	-42.25	277.21	4.58	-37.67
CN1C=C2C=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=CC2=N1	REAL250004704435	0	33	-1.0	-46.22	283.97	4.47	-41.75
O=C1[N-]N=NN1C1=CC=C(C2=CC3=NON=C3C=C2)C=C1	REAL250004704436	0	28	-1.0	-41.26	250.04	3.27	-37.99
CC1=NNC(C)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704437	0	30	-1.0	-40.12	265.03	2.35	-37.77
O=C1[N-]N=NN1C1=CC=C(C2=CN3C=CN=C3C=C2)C=C1	REAL250004704438	0	30	-1.0	-41.16	269.02	5.30	-35.86
CC1=NN(C)C(C)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704439	0	33	-1.0	-41.40	285.53	3.57	-37.83
CC1=NN(C)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704440	0	30	-1.0	-42.41	265.15	3.05	-39.36
CCCN1N=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704441	0	33	-1.0	-38.12	276.68	3.56	-34.56
N#CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1Cl	REAL250004704442	0	28	-1.0	-41.54	271.18	5.27	-36.27
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C#N)=C1	REAL250004704443	0	31	-1.0	-43.03	280.16	5.45	-37.58
O=C1[N-]N=NN1C1=CC=C(C2=CC3=NC=CN=C3C=C2)C=C1	REAL250004704444	0	31	-1.0	-44.48	271.01	2.89	-41.59
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2O)C=C1	REAL250004704445	0	28	-1.0	-41.89	249.41	2.03	-39.86
N#CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1O	REAL250004704446	0	29	-1.0	-44.67	266.19	2.05	-42.62
N#CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1F	REAL250004704447	0	28	-1.0	-43.29	261.74	4.90	-38.39
NC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704448	0	29	-1.0	-40.54	250.11	2.34	-38.20
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C#N)=C1	REAL250004704449	0	32	-1.0	-46.61	288.21	4.08	-42.53
CCCN1N=C(C)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1C	REAL250004704450	0	39	-1.0	-40.88	328.84	5.19	-35.69
CNC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704451	0	32	-1.0	-40.53	270.01	3.26	-37.27
CSC1=CC(C)=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704452	0	33	-1.0	-38.54	295.67	4.53	-34.01
CSC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1N	REAL250004704453	0	33	-1.0	-41.26	287.70	3.44	-37.82
C=CCCC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704455	0	37	-1.0	-39.76	312.22	7.25	-32.51
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)C=C2CO)C=C1	REAL250004704456	0	31	-1.0	-38.74	272.37	2.03	-36.71
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(O)C=C2)C=C1	REAL250004704457	0	28	-1.0	-40.86	246.03	1.62	-39.24
O=CC1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704458	0	29	-1.0	-39.76	260.39	4.24	-35.52
O=CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704459	0	29	-1.0	-42.57	258.01	4.19	-38.38
O=CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704460	0	29	-1.0	-41.92	258.27	4.19	-37.73
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(CO)C=C2)C=C1	REAL250004704461	0	31	-1.0	-41.96	267.84	1.80	-40.16
NC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704462	0	29	-1.0	-41.59	250.08	2.34	-39.25
CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=NN1C	REAL250004704463	0	30	-1.0	-41.60	263.11	2.97	-38.63
O=C1[N-]N=NN1C1=CC=C(C2=NNC(C(F)(F)F)=C2)C=C1	REAL250004704464	0	27	-1.0	-37.47	260.72	2.03	-35.44
O=C1[N-]N=NN1C1=CC=C(C2=CC(C(F)(F)F)=NN2)C=C1	REAL250004704464	1	27	-1.0	-37.73	259.76	2.03	-35.70
CC(C)(C)C1CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)CC1	REAL250004704465	0	43	-1.0	-38.46	327.69	7.01	-31.45
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(C3CCC3)=C2)C=C1	REAL250004704466	0	37	-1.0	-39.90	300.75	7.04	-32.86
O=C1[N-]N=NN1C1=CC=C(C2=CC(F)=CC=C2CO)C=C1	REAL250004704467	0	31	-1.0	-39.30	271.33	2.07	-37.23
NC1=CC=C(CO)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704468	0	33	-1.0	-40.08	281.02	-0.17	-40.25
N#CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(CO)=C1	REAL250004704469	0	32	-1.0	-40.52	286.72	2.34	-38.18
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2OCCC3)C=C1	REAL250004704470	0	35	-1.0	-42.66	292.99	5.47	-37.19
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3OCOC3=C2)C=C1	REAL250004704471	0	30	-1.0	-42.06	261.08	3.13	-38.93
COC1=NC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704472	0	29	-1.0	-41.59	257.14	-0.85	-42.44
CC1=NN(C(C)C)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704473	0	36	-1.0	-41.71	305.33	4.45	-37.26
CN1C=NC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CC=C21	REAL250004704474	0	33	-1.0	-48.15	283.35	5.80	-42.35
CC1=CC=C(C#N)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704475	0	31	-1.0	-43.03	280.14	5.46	-37.57
O=C1[N-]N=NN1C1=CC=C(C2=CN3N=CC=C3N=C2)C=C1	REAL250004704476	0	29	-1.0	-41.40	264.71	3.63	-37.77
O=C1[N-]N=NN1C1=CC=C(C2=CN=CC(C(F)F)=C2)C=C1	REAL250004704477	0	29	-1.0	-40.56	262.36	3.52	-37.04
O=C1[N-]N=NN1C1=CC=C(C2=C3OC=NC3=CC=C2)C=C1	REAL250004704478	0	29	-1.0	-44.34	263.60	1.62	-42.72
O=C1[N-]N=NN1C1=CC=C(C2=CC3=CC=CC=C3C=C2)C=C1	REAL250004704479	0	33	-1.0	-41.32	281.08	6.73	-34.59
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C)=C1	REAL250004704480	0	34	-1.0	-39.69	287.76	4.48	-35.21
CCOC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704481	0	34	-1.0	-41.76	286.36	4.69	-37.07
O=C1[N-]N=NN1C1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)C=C1	REAL250004704482	0	29	-1.0	-40.29	263.21	5.14	-35.15
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704483	0	30	-1.0	-39.93	256.43	5.14	-34.79
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3OCCCC3=C2)C=C1	REAL250004704484	0	35	-1.0	-40.97	288.73	5.08	-35.89
O=C1[N-]N=NN1C1=CC=C(C2=CC=NC=C2Cl)C=C1	REAL250004704485	0	26	-1.0	-38.04	249.13	3.29	-34.75
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1C	REAL250004704486	0	33	-1.0	-40.14	274.08	5.69	-34.45
CC(C)OC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704487	0	37	-1.0	-40.51	304.24	5.32	-35.19
COC1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704488	0	31	-1.0	-41.35	269.03	4.11	-37.24
CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)SC=C1	REAL250004704489	0	27	-1.0	-38.10	249.24	4.32	-33.78
N#CC1=CC(F)=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704490	0	28	-1.0	-44.85	265.19	4.85	-40.00
CC1=CN=C(F)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704491	0	29	-1.0	-38.29	258.71	3.31	-34.98
N#CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CS1	REAL250004704492	0	25	-1.0	-42.31	247.34	4.04	-38.27
O=C1[N-]N=NN1C1=CC=C(C2=C(F)NC(=O)C=C2)C=C1	REAL250004704493	0	27	-1.0	-41.48	252.84	1.58	-39.90
O=C1[N-]N=NN1C1=CC=C(C2=CC=C([N+](=O)[O-])N=C2)C=C1	REAL250004704494	0	28	-1.0	-41.83	259.15	4.37	-37.46
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2OCO3)C=C1	REAL250004704495	0	30	-1.0	-43.52	267.65	3.38	-40.14
O=C1CC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CN=C2N1	REAL250004704496	0	31	-1.0	-42.74	272.05	2.13	-40.61
CCCOC1=CN=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704497	0	36	-1.0	-40.05	302.96	3.69	-36.36
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2C(F)F)C=C1	REAL250004704498	0	30	-1.0	-41.85	265.51	5.23	-36.62
O=C1[N-]N=NN1C1=CC=C(C2=C3N=CC=CN3N=C2)C=C1	REAL250004704499	0	29	-1.0	-48.73	265.00	3.68	-45.05
O=C1[N-]N=NN1C1=CC=C(C2=C3C=CC=NN3N=C2)C=C1	REAL250004704500	0	29	-1.0	-46.27	265.55	2.84	-43.43
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)S2)C=C1	REAL250004704501	0	24	-1.0	-36.87	234.61	3.81	-33.06
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CS1	REAL250004704502	0	27	-1.0	-39.14	248.27	4.28	-34.86
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2CCC3)C=C1	REAL250004704503	0	34	-1.0	-39.55	282.71	6.42	-33.13
O=C1[N-]N=NN1C1=CC=C(C2=CC=C([N+](=O)[O-])N=C2)C=C1	REAL250004704504	0	28	-1.0	-41.83	259.15	4.37	-37.46
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1[N+](=O)[O-]	REAL250004704505	0	32	-1.0	-44.90	279.16	5.65	-39.25
N#CC1=C(F)C=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704506	0	28	-1.0	-48.66	264.72	4.81	-43.85
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3C=CSC3=C2)C=C1	REAL250004704507	0	30	-1.0	-41.29	271.94	5.84	-35.45
CN1C=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C2=CC=CC=C21	REAL250004704508	0	34	-1.0	-44.09	296.75	6.51	-37.58
COC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC(OC)=C1	REAL250004704509	0	35	-1.0	-41.54	293.96	3.07	-38.47
COC1=NC=NC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704510	0	29	-1.0	-39.57	261.86	1.29	-38.28
O=C1[N-]N=NN1C1=CC=C(C2=C3C=CSC3=CN=C2)C=C1	REAL250004704511	0	29	-1.0	-39.11	270.62	4.16	-34.95
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(CO)=C1	REAL250004704512	0	34	-1.0	-39.54	287.36	2.62	-36.92
CC1=CC=C(CO)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704513	0	34	-1.0	-39.28	287.34	2.63	-36.65
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3C=COC3=C2)C=C1	REAL250004704514	0	30	-1.0	-42.69	262.20	4.80	-37.89
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(CO)=C1	REAL250004704515	0	35	-1.0	-40.90	295.40	1.26	-39.64
CC1=CC(F)=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(F)=C1	REAL250004704516	0	30	-1.0	-41.33	275.22	5.46	-35.87
N#CC1=CC(O)=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704517	0	29	-1.0	-47.26	269.79	1.93	-45.33
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(C3CC3)C=C2F)C=C1	REAL250004704518	0	34	-1.0	-41.28	295.55	6.81	-34.47
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=NC=CN32)C=C1	REAL250004704519	0	30	-1.0	-41.24	268.24	5.10	-36.14
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=NON=C32)C=C1	REAL250004704520	0	28	-1.0	-45.28	257.81	3.51	-41.77
CSC1=CC(C)=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704521	0	33	-1.0	-38.54	295.67	4.53	-34.01
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2CO)C=C1	REAL250004704522	0	31	-1.0	-39.40	265.97	1.96	-37.44
COC1=CC=C(CO)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704523	0	35	-1.0	-39.86	295.40	1.25	-38.61
CC1=CN=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704524	0	29	-1.0	-38.63	252.29	3.37	-35.26
CSC1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704525	0	31	-1.0	-40.96	276.92	5.51	-35.45
NC1=NC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704526	0	27	-1.0	-41.34	240.27	1.86	-39.48
COC1=CC(C)=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704527	0	34	-1.0	-41.35	290.41	4.78	-36.57
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(OC3CC3)C=C2)C=C1	REAL250004704528	0	35	-1.0	-41.20	295.52	5.42	-35.78
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3COCCC3=C2)C=C1	REAL250004704529	0	35	-1.0	-41.03	288.76	4.55	-36.48
COCC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CS1	REAL250004704530	0	31	-1.0	-40.48	281.93	3.34	-37.14
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(Cl)S2)C=C1	REAL250004704531	0	24	-1.0	-36.71	245.21	4.28	-32.43
COCCN1C=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704532	0	34	-1.0	-42.66	296.15	2.27	-40.39
O=CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)S1	REAL250004704533	0	26	-1.0	-42.36	251.76	3.52	-38.84
O=CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)O1	REAL250004704534	0	26	-1.0	-44.47	244.54	3.19	-41.28
NC1=CC=C(CCO)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704535	0	36	-1.0	-41.43	303.57	0.34	-41.09
O=CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704536	0	29	-1.0	-42.57	258.01	4.19	-38.38
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1C#N	REAL250004704537	0	31	-1.0	-43.25	274.98	5.36	-37.89
O=C1[N-]N=NN1C1=CC=C(C2=CN=C(C3CC3)O2)C=C1	REAL250004704538	0	30	-1.0	-40.28	268.69	1.93	-38.35
O=C1[N-]N=NN1C1=CC=C(C2=CN3C=NN=C3C=C2)C=C1	REAL250004704539	0	29	-1.0	-43.61	263.68	6.02	-37.59
CC1=C(Cl)C=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704540	0	30	-1.0	-38.60	270.88	5.56	-33.04
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)C=C2Cl)C=C1	REAL250004704541	0	27	-1.0	-39.24	260.25	5.10	-34.14
CN1C(Cl)=NC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704542	0	27	-1.0	-38.91	251.57	3.33	-35.58
N#CC1=CC(Cl)=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704543	0	28	-1.0	-40.23	272.58	5.38	-34.85
CC1=C(Cl)C=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704544	0	30	-1.0	-38.60	270.88	5.56	-33.04
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1Cl	REAL250004704545	0	30	-1.0	-40.06	270.45	5.57	-34.49
CCCC1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704546	0	36	-1.0	-39.11	298.75	6.59	-32.52
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(F)=C1F	REAL250004704547	0	30	-1.0	-43.22	272.92	5.41	-37.81
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)S1	REAL250004704548	0	27	-1.0	-38.56	250.06	4.47	-34.09
CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=CN=C1F	REAL250004704549	0	29	-1.0	-39.18	256.64	3.25	-35.93
CC1=NC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CS1	REAL250004704550	0	26	-1.0	-40.00	245.30	2.48	-37.52
CC(O)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704551	0	34	-1.0	-41.12	285.72	2.74	-38.38
COC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1F	REAL250004704552	0	31	-1.0	-40.52	270.72	3.85	-36.67
CC1=CC=NC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704553	0	29	-1.0	-39.33	252.24	3.38	-35.95
NC(=O)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)S1	REAL250004704554	0	28	-1.0	-41.20	265.44	0.53	-40.67
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CN=C1Cl	REAL250004704556	0	29	-1.0	-39.11	265.66	3.71	-35.40
COC1=NC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1C	REAL250004704557	0	33	-1.0	-40.23	282.32	1.92	-38.31
CC(C)OC1=CN=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704558	0	36	-1.0	-38.84	299.48	3.56	-35.28
O=C1[N-]N=NN1C1=CC=C(C2=CSC=C2C(F)F)C=C1	REAL250004704559	0	27	-1.0	-44.05	258.41	4.31	-39.74
CC1=CC(C)=NC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=N1	REAL250004704560	0	31	-1.0	-41.98	273.22	3.58	-38.40
O=C1[N-]N=NN1C1=CC=C(C2=CN=C3NC=CC=C23)C=C1	REAL250004704561	0	30	-1.0	-51.54	269.32	4.11	-47.43
CC1=NNC2=CC=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=C12	REAL250004704562	0	33	-1.0	-42.42	283.51	3.77	-38.65
CC1=C2C=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=CC2=NN1	REAL250004704562	1	33	-1.0	-44.50	283.04	3.73	-40.77
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)C(Cl)=C2)C=C1	REAL250004704563	0	27	-1.0	-39.65	257.60	5.03	-34.62
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1Cl	REAL250004704564	0	30	-1.0	-40.06	270.45	5.57	-34.49
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(Cl)=C1	REAL250004704565	0	30	-1.0	-40.64	275.25	5.70	-34.94
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(Cl)C=C2F)C=C1	REAL250004704566	0	27	-1.0	-39.71	263.08	5.22	-34.49
CC1=CC=C(F)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704567	0	30	-1.0	-39.93	267.78	5.38	-34.55
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(Cl)=C2F)C=C1	REAL250004704568	0	27	-1.0	-40.07	262.57	5.20	-34.87
O=C1[N-]N=NN1C1=CC=C(C2=CC(Cl)=CC=C2F)C=C1	REAL250004704569	0	27	-1.0	-38.60	263.11	5.22	-33.38
O=CC1=CN=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704570	0	28	-1.0	-45.58	253.43	2.42	-43.16
COC(=O)C1=CN=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704571	0	32	-1.0	-42.72	284.98	3.34	-39.38
CN1C=CC2=CC=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=C21	REAL250004704572	0	34	-1.0	-39.74	283.85	5.93	-33.81
O=C1[N-]N=NN1C1=CC=C(C2=CN=CC3=NC=NN32)C=C1	REAL250004704573	0	28	-1.0	-42.18	259.32	3.24	-38.94
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(F)=C2F)C=C1	REAL250004704574	0	27	-1.0	-40.88	252.68	4.75	-36.13
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(Cl)C(F)=C2)C=C1	REAL250004704575	0	27	-1.0	-39.56	257.60	5.03	-34.53
N#CC1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704576	0	28	-1.0	-43.80	258.79	4.78	-39.02
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1F	REAL250004704577	0	30	-1.0	-38.97	261.72	5.16	-33.81
CSC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704578	0	31	-1.0	-41.76	275.21	5.49	-36.27
NC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704579	0	29	-1.0	-40.54	250.11	2.34	-38.20
CC1=CC=C(Cl)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704580	0	30	-1.0	-38.74	274.97	5.69	-33.05
CC1=CC=C(F)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704581	0	30	-1.0	-39.21	264.65	5.25	-33.96
O=CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CS1	REAL250004704582	0	26	-1.0	-41.93	249.69	3.31	-38.62
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(C(F)F)N=C2)C=C1	REAL250004704583	0	29	-1.0	-39.41	264.61	3.56	-35.85
O=C1[N-]N=NN1C1=CC=C(C2=C3N=CSC3=CC=C2)C=C1	REAL250004704584	0	29	-1.0	-44.95	272.22	4.18	-40.77
O=C1[N-]N=NN1C1=CC=C(C2=CC(F)=CC=C2F)C=C1	REAL250004704585	0	27	-1.0	-38.89	252.78	4.77	-34.12
CCC1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704586	0	33	-1.0	-38.90	277.20	5.83	-33.07
CC1=CC(F)=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704587	0	30	-1.0	-37.92	264.71	5.25	-32.67
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1F	REAL250004704588	0	30	-1.0	-40.63	261.72	5.17	-35.46
CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1Cl	REAL250004704589	0	30	-1.0	-40.93	272.61	5.61	-35.32
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC(N)=N1	REAL250004704590	1	31	-1.0	-40.27	266.99	2.08	-38.19
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3N=COC3=C2)C=C1	REAL250004704591	0	29	-1.0	-43.40	256.60	1.39	-42.01
CC1=NC2=CC=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=C2O1	REAL250004704592	0	32	-1.0	-43.35	278.59	2.12	-41.23
CN(C)C1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=N1	REAL250004704593	0	34	-1.0	-40.82	284.57	4.23	-36.59
O=C1[N-]N=NN1C1=CC=C(C=C2CCOCC2)C=C1	REAL250004704594	0	32	-1.0	-39.52	262.42	3.01	-36.51
COC1=NSC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704595	0	27	-1.0	-41.09	257.52	0.56	-40.53
O=CC1=CC=CC(CO)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704596	0	33	-1.0	-46.65	285.65	1.70	-44.95
O=C1[N-]N=NN1C1=CC=C(C2=CC(Cl)=CS2)C=C1	REAL250004704597	0	24	-1.0	-37.15	245.05	4.18	-32.97
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(O)=C2)C=C1	REAL250004704598	0	28	-1.0	-41.57	246.05	1.61	-39.96
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(CF)C=C2)C=C1	REAL250004704599	0	30	-1.0	-40.80	263.01	5.29	-35.51
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C)=C1	REAL250004704600	0	33	-1.0	-39.05	278.28	5.80	-33.25
O=C1[N-]N=NN1C1=CC=C(C2=CC3=CC=CC=C3O2)C=C1	REAL250004704601	0	30	-1.0	-39.63	267.34	5.15	-34.48
CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=CC2=C1CCO2	REAL250004704602	0	35	-1.0	-40.01	292.04	4.93	-35.08
O=C1[N-]N=NN1C1=CC=C(C=C2CCCCC2)C=C1	REAL250004704603	0	34	-1.0	-39.26	271.52	5.39	-33.87
N#CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1Cl	REAL250004704604	0	28	-1.0	-45.07	273.34	5.31	-39.76
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704605	0	29	-1.0	-40.30	251.64	3.31	-36.99
O=C1[N-]N=NN1C1=CC=C(C2=C3C=COC3=CC=C2)C=C1	REAL250004704606	0	30	-1.0	-41.65	267.88	4.97	-36.68
O=C1[N-]N=NN1C1=CC=C(C2=CN(C(F)(F)F)N=C2)C=C1	REAL250004704607	0	27	-1.0	-40.72	260.26	2.57	-38.15
CN1N=CC2=NC=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=C21	REAL250004704608	0	32	-1.0	-41.65	279.20	2.50	-39.15
COC1=CC(C)=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C)=C1	REAL250004704609	0	37	-1.0	-39.47	307.68	5.02	-34.45
COCC1=NOC(C)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704610	0	33	-1.0	-40.05	294.69	2.63	-37.42
NC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1CO	REAL250004704611	0	33	-1.0	-42.41	278.42	-0.08	-42.49
COC(=O)C1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704612	0	33	-1.0	-45.62	289.80	5.12	-40.50
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(C(F)(F)F)O2)C=C1	REAL250004704613	0	27	-1.0	-36.79	261.70	3.97	-32.82
C=CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704614	0	31	-1.0	-40.01	266.05	5.55	-34.46
CCOC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704615	0	34	-1.0	-40.54	286.34	4.70	-35.84
COC(=O)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704616	0	33	-1.0	-41.84	289.70	5.12	-36.72
COC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1F	REAL250004704617	0	31	-1.0	-44.95	275.65	4.01	-40.94
CCCC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704618	0	36	-1.0	-39.67	299.41	6.69	-32.98
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(OC)=C1	REAL250004704619	0	35	-1.0	-41.69	298.45	3.41	-38.28
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)C(F)=C2F)C=C1	REAL250004704620	0	27	-1.0	-42.26	258.93	4.82	-37.44
CC(C)(C)C1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704621	0	39	-1.0	-39.78	311.19	6.79	-32.99
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3SC=CC3=C2)C=C1	REAL250004704622	0	30	-1.0	-40.27	271.90	5.84	-34.43
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3C=COC3=C2)C=C1	REAL250004704623	0	30	-1.0	-42.69	262.20	4.80	-37.89
COC(=O)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)O1	REAL250004704624	0	30	-1.0	-38.68	277.07	3.55	-35.13
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1C=O	REAL250004704625	0	33	-1.0	-46.27	286.52	3.57	-42.70
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(Cl)N=C2)C=C1	REAL250004704626	0	26	-1.0	-39.25	246.91	3.12	-36.13
O=CC1=C(F)C=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704627	0	29	-1.0	-43.49	263.53	4.27	-39.22
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2CCO3)C=C1	REAL250004704628	0	32	-1.0	-39.64	273.76	4.37	-35.27
O=C1[N-]N=NN1C1=CC=C(C=CC2=CC=CC=N2)C=C1	REAL250004704629	0	30	-1.0	-41.61	267.45	4.39	-37.22
COC1=NSC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704630	0	27	-1.0	-41.09	257.52	0.56	-40.53
CC1=CC(C)=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C)=C1	REAL250004704631	0	36	-1.0	-38.91	299.65	6.40	-32.51
NC(=O)C1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704632	0	31	-1.0	-49.67	269.53	1.25	-48.42
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704633	0	30	-1.0	-40.31	262.21	1.18	-39.13
N#CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=CS1	REAL250004704634	0	25	-1.0	-42.28	250.57	4.04	-38.24
O=C1[N-]N=NN1C1=CC=C(C2=CSC=C2Cl)C=C1	REAL250004704635	0	24	-1.0	-39.76	245.35	4.06	-35.70
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3CCOC3=C2)C=C1	REAL250004704636	0	32	-1.0	-42.57	270.84	4.30	-38.27
O=C1NCC2=C1C=CC=C2C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704637	0	32	-1.0	-42.54	281.01	2.02	-40.52
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(F)=C1	REAL250004704638	0	30	-1.0	-41.59	267.76	5.38	-36.21
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(F)=C1	REAL250004704639	0	31	-1.0	-41.46	275.81	4.00	-37.46
CCN1N=C(C)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1C	REAL250004704640	0	36	-1.0	-41.22	307.34	4.44	-36.78
CC1=CC=CC(F)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704641	0	30	-1.0	-40.33	264.40	5.21	-35.12
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)S1	REAL250004704642	0	28	-1.0	-38.84	259.99	3.13	-35.71
COC1=CC=CC(C#N)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704643	0	32	-1.0	-46.78	289.57	4.27	-42.51
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(O)C=C2)C=C1	REAL250004704644	0	28	-1.0	-40.86	246.03	1.62	-39.24
NC(=O)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704645	0	31	-1.0	-45.57	269.42	1.26	-44.31
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1F	REAL250004704646	0	31	-1.0	-41.05	270.69	3.84	-37.21
NC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1Cl	REAL250004704647	0	29	-1.0	-39.16	264.45	2.94	-36.22
CC1(C2=CC=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=C2)CC1	REAL250004704648	0	37	-1.0	-39.66	301.47	6.95	-32.71
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(O)=C2F)C=C1	REAL250004704649	0	28	-1.0	-43.80	257.18	1.85	-41.95
NC1=CC=C(Cl)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704650	0	29	-1.0	-37.93	268.30	3.24	-34.69
O=C1[N-]N=NN1C1=CC=C(C2=CC=NC([N+](=O)[O-])=C2)C=C1	REAL250004704651	0	28	-1.0	-44.88	259.35	4.39	-40.49
CNC1=NC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704652	0	30	-1.0	-41.69	262.09	2.98	-38.71
COC1=CC(CO)=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704653	0	35	-1.0	-43.37	301.82	1.43	-41.94
N#CC1=CC=C(CO)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704654	0	32	-1.0	-40.15	286.71	2.35	-37.80
COC1=NC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704655	0	30	-1.0	-42.73	266.68	1.54	-41.19
O=C1[N-]N=NN1C1=CC=C([C@@H]2C[C@H]2C2=CC=CC=C2)C=C1	REAL250004704656	0	34	-1.0	-40.20	287.51	6.70	-33.50
O=C1[N-]N=NN1C1=CC=C(C2=CN=C3OCOC3=C2)C=C1	REAL250004704657	0	29	-1.0	-41.91	256.08	0.10	-41.81
CCOC(=O)C=CC1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704658	0	30	-1.0	-39.27	268.69	3.86	-35.41
O=C1[N-]N=NN1C1=CC=C(C2=C(F)C=C3C=COC3=C2)C=C1	REAL250004704659	0	30	-1.0	-41.09	273.50	5.03	-36.06
N#CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=CO1	REAL250004704660	0	25	-1.0	-44.96	243.04	3.17	-41.79
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C(C)C=N1	REAL250004704661	0	32	-1.0	-38.64	273.91	3.98	-34.66
N#CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C(F)C=N1	REAL250004704662	0	27	-1.0	-39.30	262.58	3.25	-36.05
C=CCOC1=CN=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704663	0	34	-1.0	-40.37	294.36	3.47	-36.90
O=C1[N-]N=NN1C1=CC=C(C2=C3OC=CC3=CC(F)=C2)C=C1	REAL250004704664	0	30	-1.0	-41.02	275.56	5.12	-35.90
NC1=CC=C(C=CC2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704665	0	33	-1.0	-41.98	285.08	3.78	-38.20
CCN1C=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=N1	REAL250004704666	0	30	-1.0	-42.51	264.17	3.26	-39.25
CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)N=NN1C	REAL250004704667	0	29	-1.0	-43.64	253.70	1.54	-42.10
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2C2CCC2)C=C1	REAL250004704668	0	37	-1.0	-39.51	300.48	6.97	-32.54
O=C1[N-]N=NN1C1=CC=C(C2=C(F)C=C3OC=CC3=C2)C=C1	REAL250004704669	0	30	-1.0	-40.69	273.67	5.04	-35.65
N#CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)O1	REAL250004704670	0	25	-1.0	-38.48	241.75	3.32	-35.16
NC1=CC=CC(C=CC2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704671	0	33	-1.0	-40.98	285.12	3.78	-37.20
CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)N(C)N=C1	REAL250004704672	0	30	-1.0	-38.38	259.66	2.75	-35.63
O=C1[N-]N=NN1C1=CC=C(C2=C(C3CC3)C=CS2)C=C1	REAL250004704673	0	31	-1.0	-38.53	278.22	5.73	-32.80
O=C1[N-]N=NN1C1=CC=C(C=CC2=CC=CC=C2)C=C1	REAL250004704674	0	31	-1.0	-40.65	270.03	5.90	-34.75
COC1=CC=C(CO)C=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704676	0	35	-1.0	-43.70	301.87	1.44	-42.26
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(Cl)O2)C=C1	REAL250004704677	0	24	-1.0	-36.75	237.61	3.38	-33.37
CC(=O)C1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704678	0	32	-1.0	-48.73	275.58	5.03	-43.70
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1Cl	REAL250004704679	0	30	-1.0	-38.68	270.46	5.56	-33.12
CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C)=N1	REAL250004704680	0	32	-1.0	-39.80	273.62	3.94	-35.86
CC1=NC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1Cl	REAL250004704681	0	29	-1.0	-38.73	265.70	3.74	-34.99
CC(C)N1N=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1F	REAL250004704682	0	33	-1.0	-40.72	293.98	4.08	-36.64
CN1N=CC(C2CC2)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704683	0	34	-1.0	-38.32	289.35	4.14	-34.18
CC1=CC=CC(CO)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704684	0	34	-1.0	-39.10	285.17	2.51	-36.59
CN1C=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C2CC2)=N1	REAL250004704685	0	34	-1.0	-42.52	296.77	4.63	-37.89
NC1=CN=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704686	0	28	-1.0	-38.42	246.87	0.95	-37.47
COC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=CS1	REAL250004704687	0	28	-1.0	-41.55	262.81	3.20	-38.35
O=CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704688	0	29	-1.0	-41.92	258.27	4.19	-37.73
NC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1F	REAL250004704689	0	29	-1.0	-40.59	255.52	2.44	-38.15
CC(C)(C)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704690	0	38	-1.0	-39.93	309.26	5.29	-34.64
CC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1CO	REAL250004704691	0	34	-1.0	-40.92	282.79	2.59	-38.33
O=C1[N-]N=NN1C1=CC=C(C2=C(F)C=CC=C2CO)C=C1	REAL250004704692	0	31	-1.0	-39.72	274.66	2.07	-37.65
CC(C)(O)C1=CC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704693	0	37	-1.0	-41.36	298.14	3.51	-37.85
O=C1[N-]N=NN1C1=CC=C(C2=CC=NN2C2CC2)C=C1	REAL250004704694	0	31	-1.0	-38.98	267.70	3.63	-35.35
CCN1N=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1F	REAL250004704695	0	30	-1.0	-40.81	273.46	3.38	-37.43
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(F)=C2CO)C=C1	REAL250004704696	0	31	-1.0	-39.61	273.33	2.02	-37.59
NC1=NC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704697	0	28	-1.0	-39.37	246.61	1.83	-37.54
N#CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)OC=C1	REAL250004704698	0	25	-1.0	-43.76	237.51	2.97	-40.79
CN(C)C1=NC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704699	0	33	-1.0	-42.20	281.96	4.92	-37.28
O=C1[N-]N=NN1C1=CC=C(C=CC2=CC=C(O)C=C2)C=C1	REAL250004704700	0	32	-1.0	-42.07	281.04	3.06	-39.01
NC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(CO)=C1	REAL250004704701	0	33	-1.0	-40.87	280.97	-0.17	-41.04
CNC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=N1	REAL250004704702	0	31	-1.0	-40.27	265.22	2.37	-37.90
COC1=C(O)C=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704703	0	32	-1.0	-41.93	284.74	2.02	-39.91
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3CCOCC3=C2)C=C1	REAL250004704704	0	35	-1.0	-41.03	288.76	4.55	-36.48
O=C1[N-]N=NN1C1=CC=C(C2=COC(C(F)(F)F)=C2)C=C1	REAL250004704705	0	27	-1.0	-40.65	260.93	3.87	-36.78
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(F)C=C2)C=C1	REAL250004704706	0	27	-1.0	-39.13	241.43	4.53	-34.60
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(Cl)=C2)C=C1	REAL250004704707	0	27	-1.0	-38.74	251.76	4.98	-33.76
CN(C)C1=NC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704708	0	33	-1.0	-42.20	281.96	4.92	-37.28
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(F)=C2)C=C1	REAL250004704709	0	27	-1.0	-39.01	241.44	4.53	-34.48
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC=C1N	REAL250004704710	0	32	-1.0	-41.73	267.85	3.11	-38.62
N#CC1=CSC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704711	0	25	-1.0	-41.13	248.82	4.06	-37.07
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2[N+](=O)[O-])C=C1	REAL250004704712	0	29	-1.0	-48.61	266.66	5.27	-43.34
CCC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704713	0	33	-1.0	-39.80	277.92	5.90	-33.90
O=C1[N-]N=NN1C1=CC=C(C2=CC=NC(F)=C2)C=C1	REAL250004704714	0	26	-1.0	-40.71	236.64	2.65	-38.06
N#CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)SC=C1	REAL250004704715	0	25	-1.0	-41.05	250.56	4.01	-37.04
CC(C)N1C=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=N1	REAL250004704716	0	33	-1.0	-41.93	282.84	3.78	-38.15
O=C1[N-]N=NN1C1=CC=C(C2=CC=NN2C2CCC2)C=C1	REAL250004704717	0	34	-1.0	-38.67	282.30	4.27	-34.40
CCN1C=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C2CC2)=N1	REAL250004704718	0	37	-1.0	-42.36	318.28	5.52	-36.84
CN1N=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1C#N	REAL250004704719	0	28	-1.0	-43.04	264.24	2.65	-40.39
COC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1C	REAL250004704720	0	34	-1.0	-40.92	284.53	4.51	-36.41
NC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704721	0	28	-1.0	-41.65	245.17	1.44	-40.21
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(C(F)F)C=C2)C=C1	REAL250004704722	0	30	-1.0	-40.33	267.18	5.34	-34.99
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2C(F)F)C=C1	REAL250004704723	0	30	-1.0	-41.85	265.51	5.23	-36.62
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(C(F)F)=C2)C=C1	REAL250004704724	0	30	-1.0	-41.39	267.18	5.33	-36.06
CC1=CC(=O)NC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704725	0	30	-1.0	-43.58	263.56	2.11	-41.47
O=C1[N-]N=NN1C1=CC=C(C2=CN(C(F)F)N=C2)C=C1	REAL250004704726	0	27	-1.0	-42.29	254.30	2.53	-39.76
O=C1[N-]N=NN1C1=CC=C(C2=CC=NC3=CC=CC=C32)C=C1	REAL250004704727	0	32	-1.0	-40.20	277.59	4.85	-35.35
CN1CCC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CC=C21	REAL250004704728	0	36	-1.0	-40.60	295.82	4.31	-36.29
O=C1[N-]N=NN1C1=CC=C(C2=C3CCCCN3N=C2)C=C1	REAL250004704729	0	34	-1.0	-41.38	282.96	4.03	-37.35
O=C1NCC2=CC=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=C21	REAL250004704730	0	32	-1.0	-51.06	277.22	1.95	-49.11
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3CCOC3=C2)C=C1	REAL250004704731	0	32	-1.0	-42.57	270.84	4.30	-38.27
CC(C)C1=CC=C(O)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704732	0	37	-1.0	-39.57	310.65	3.88	-35.69
CCN1C=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C(C)=N1	REAL250004704733	0	33	-1.0	-42.29	286.66	3.94	-38.35
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2CCOC3)C=C1	REAL250004704734	0	35	-1.0	-39.64	290.07	4.55	-35.09
CC(F)C1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704735	0	33	-1.0	-40.05	282.87	5.91	-34.14
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC=C2Cl)C=C1	REAL250004704736	0	27	-1.0	-39.62	253.84	5.03	-34.59
O=C1[N-]N=NN1C1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL250004704737	0	27	-1.0	-38.62	251.75	4.98	-33.64
O=C1[N-]N=NN1C1=CC=C(C2=CC3=NC=CC=C3S2)C=C1	REAL250004704738	0	29	-1.0	-41.50	269.61	4.18	-37.32
O=C1[N-]N=NN1C1=CC=C(C2=C3N=COC3=CC=C2)C=C1	REAL250004704739	0	29	-1.0	-46.67	263.46	1.64	-45.03
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=NSN=C32)C=C1	REAL250004704740	0	28	-1.0	-45.24	266.55	3.08	-42.16
O=C1NC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CC=C2O1	REAL250004704741	0	30	-1.0	-43.49	266.80	1.96	-41.53
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3NC=NC3=C2)C=C1	REAL250004704742	0	30	-1.0	-47.63	260.66	4.11	-43.52
O=C1[N-]N=NN1C1=CC=C(C2=CC=C3N=CNC3=C2)C=C1	REAL250004704742	1	30	-1.0	-44.37	260.67	4.12	-40.25
O=C1[N-]N=NN1C1=CC=C(C2=CSC(C(F)F)=N2)C=C1	REAL250004704743	0	26	-1.0	-40.88	257.84	2.74	-38.14
O=CC1=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=CO1	REAL250004704744	0	26	-1.0	-46.50	240.44	2.50	-44.00
COC1=CC(F)=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704745	0	31	-1.0	-39.64	275.42	4.18	-35.46
O=CC1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=N1	REAL250004704746	0	28	-1.0	-40.65	253.32	2.34	-38.31
CCCC1=CC=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704747	0	36	-1.0	-39.76	299.42	6.68	-33.08
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC3=C2CCN3)C=C1	REAL250004704748	0	33	-1.0	-39.75	278.14	3.72	-36.03
O=C1[N-]N=NN1C1=CC=C(C2=CC3=CC=CC(F)=C3O2)C=C1	REAL250004704749	0	30	-1.0	-41.12	273.77	5.21	-35.91
CN(C)C1=CC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1	REAL250004704750	0	35	-1.0	-41.61	286.05	4.84	-36.77
CC1=CN(C)N=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704751	0	30	-1.0	-42.37	261.62	2.91	-39.46
CC1=CC(F)=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704752	0	30	-1.0	-38.57	262.84	5.20	-33.37
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(C(F)F)=C2)C=C1	REAL250004704753	0	30	-1.0	-41.39	267.18	5.33	-36.06
NC1=NC=C(C2=CC=C(N3N=N[N-]C3=O)C=C2)C=C1F	REAL250004704754	0	28	-1.0	-40.43	250.63	1.55	-38.88
O=C1NCC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CC=C21	REAL250004704756	0	32	-1.0	-44.50	277.20	1.95	-42.55
CC1=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=CC([N+](=O)[O-])=C1	REAL250004704757	0	32	-1.0	-40.40	284.63	5.80	-34.60
CC1=NC2=CC(C3=CC=C(N4N=N[N-]C4=O)C=C3)=CC=C2N1	REAL250004704758	0	33	-1.0	-47.37	282.65	3.96	-43.41
CC1=NC2=CC=C(C3=CC=C(N4N=N[N-]C4=O)C=C3)C=C2N1	REAL250004704758	1	33	-1.0	-43.97	282.66	3.96	-40.01
CC1=NC=CC=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704759	0	29	-1.0	-39.69	251.97	3.33	-36.36
O=C1[N-]N=NN1C1=CC=C(C2=CC=NN2CC2CC2)C=C1	REAL250004704760	0	34	-1.0	-38.70	287.69	4.34	-34.36
CN1N=CC(C#N)=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704761	0	28	-1.0	-42.04	260.23	2.48	-39.56
O=C1[N-]N=NN1C1=CC=C(C2=NN(C(F)F)C=C2)C=C1	REAL250004704762	0	27	-1.0	-42.03	255.25	2.53	-39.50
CC1=CN(C)N=C1C1=CC=C(N2N=N[N-]C2=O)C=C1	REAL250004704763	0	30	-1.0	-42.37	261.62	2.91	-39.46
O=C1[N-]N=NN1C1=CC=C(C2=CC=CC(CF)=C2)C=C1	REAL250004704764	0	30	-1.0	-41.24	263.01	5.27	-35.97
O=C1[N-]N=NN1C1=CC=C(C2=CC3=NNC=C3C=C2)C=C1	REAL250004704765	0	30	-1.0	-48.07	261.07	3.16	-44.91
CN1N=CC(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1C(F)F	REAL250004704766	0	30	-1.0	-42.08	270.58	3.01	-39.07
COC1=CC=C(C)C(C2=CC=C(N3N=N[N-]C3=O)C=C2)=C1	REAL250004704767	0	34	-1.0	-40.92	287.72	4.48	-36.44
O=C1[N-]N=NN1C1=CC=C(C2=NC=CC=C2Cl)C=C1	REAL250004704768	0	26	-1.0	-41.46	246.20	3.20	-38.26
CC=CC(=O)NCC1=NC(C2=N[N-]N=N2)=CS1	REAL250004704769	0	26	-1.0	-44.36	256.40	0.36	-44.00
CC=CC(=O)NCC1=NC(C2=NN=N[N-]2)=CS1	REAL250004704769	1	26	-1.0	-44.32	256.45	0.33	-43.99
CON1CCN=C1NC1=CC=CC(CC2=N[N-]N=N2)=C1	REAL250004704906	0	34	-1.0	-39.92	292.41	5.26	-34.66
CON1CCN=C1NC1=CC=CC(CC2=NN=N[N-]2)=C1	REAL250004704906	1	34	-1.0	-39.92	292.47	5.28	-34.64
CN(CC1=CC=CC=C1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704917	0	39	-1.0	-41.15	322.07	7.13	-34.02
CN(CC1=CC=CC=C1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704917	1	39	-1.0	-41.15	322.13	7.14	-34.01
CN(CC1=CC=CC=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704918	0	36	-1.0	-44.45	301.57	6.40	-38.05
CN(CC1=CC=CC=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704918	1	36	-1.0	-44.46	301.51	6.38	-38.08
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CCCCC1	REAL250004704919	0	42	-1.0	-41.55	321.53	6.68	-34.87
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CCCCC1	REAL250004704919	1	42	-1.0	-41.54	321.59	6.69	-34.85
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCCCC1	REAL250004704920	0	39	-1.0	-42.69	309.33	4.97	-37.72
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCCCC1	REAL250004704920	1	39	-1.0	-42.66	309.27	4.94	-37.72
CCC(C)CN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704921	0	44	-1.0	-41.31	338.55	6.35	-34.96
CCC(C)CN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704921	1	44	-1.0	-41.31	338.60	6.37	-34.94
CCC(C)CN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704922	0	41	-1.0	-44.34	318.05	5.62	-38.72
CCC(C)CN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704922	1	41	-1.0	-44.37	317.99	5.60	-38.77
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCSCC1	REAL250004704923	0	34	-1.0	-39.41	293.50	4.97	-34.44
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCSCC1	REAL250004704923	1	34	-1.0	-39.47	293.56	4.99	-34.48
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCSCC1	REAL250004704924	0	31	-1.0	-42.76	265.69	4.62	-38.14
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCSCC1	REAL250004704924	1	31	-1.0	-42.77	265.63	4.59	-38.18
CCN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C(C)C	REAL250004704925	0	38	-1.0	-40.26	302.57	5.10	-35.16
CCN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C(C)C	REAL250004704925	1	38	-1.0	-40.29	302.63	5.12	-35.17
CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C(C)C	REAL250004704926	0	35	-1.0	-43.53	287.67	3.38	-40.15
CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C(C)C	REAL250004704926	1	35	-1.0	-43.52	287.61	3.35	-40.17
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(CO)CC1	REAL250004704927	0	40	-1.0	-42.56	318.53	2.80	-39.76
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(CO)CC1	REAL250004704927	1	40	-1.0	-42.59	318.59	2.81	-39.78
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CO)CC1	REAL250004704928	0	37	-1.0	-46.14	298.19	2.06	-44.08
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CO)CC1	REAL250004704928	1	37	-1.0	-46.16	298.13	2.04	-44.12
CC1CCCC(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004704929	0	42	-1.0	-43.01	312.75	6.23	-36.78
CC1CCCC(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004704929	1	42	-1.0	-43.04	312.81	6.25	-36.79
CC(C1=CC=CO1)N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704930	0	36	-1.0	-47.53	301.35	5.06	-42.47
CC(C1=CC=CO1)N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704930	1	36	-1.0	-47.53	301.29	5.03	-42.50
CC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1C	REAL250004704931	0	39	-1.0	-41.85	303.16	5.80	-36.05
CC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1C	REAL250004704931	1	39	-1.0	-41.84	303.22	5.81	-36.03
CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1C	REAL250004704932	0	36	-1.0	-43.51	285.46	4.23	-39.28
CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1C	REAL250004704932	1	36	-1.0	-43.52	285.41	4.20	-39.32
CCCCCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C(C)C	REAL250004704933	0	44	-1.0	-44.47	341.84	5.90	-38.57
CCCCCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C(C)C	REAL250004704933	1	44	-1.0	-44.46	341.89	5.93	-38.53
CC1CCC(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004704934	0	42	-1.0	-42.53	323.07	5.33	-37.20
CC1CCC(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004704934	1	42	-1.0	-42.56	323.13	5.36	-37.20
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CCCC21	REAL250004704935	0	37	-1.0	-40.71	298.78	5.46	-35.25
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CCCC21	REAL250004704935	1	37	-1.0	-40.75	298.83	5.48	-35.27
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCCC21	REAL250004704936	0	34	-1.0	-44.70	277.33	4.69	-40.01
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCCC21	REAL250004704936	1	34	-1.0	-44.66	277.28	4.67	-39.99
C#CC(C)N(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704937	0	34	-1.0	-40.19	291.39	4.64	-35.55
C#CC(C)N(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704937	1	34	-1.0	-40.20	291.45	4.65	-35.55
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C)(C)CC1	REAL250004704938	0	42	-1.0	-41.68	315.37	5.95	-35.73
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C)(C)CC1	REAL250004704938	1	42	-1.0	-41.66	315.42	5.98	-35.68
CC1C2=CC=CC=C2CN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704939	0	37	-1.0	-43.75	307.78	6.57	-37.18
CC1C2=CC=CC=C2CN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704939	1	37	-1.0	-43.72	307.72	6.54	-37.18
CN(CCCCCO)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704940	0	42	-1.0	-41.73	345.69	2.93	-38.80
CN(CCCCCO)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704940	1	42	-1.0	-41.74	345.75	2.95	-38.79
CN(CCCCCO)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704941	0	39	-1.0	-43.56	325.21	2.20	-41.36
CN(CCCCCO)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704941	1	39	-1.0	-43.57	325.27	2.24	-41.33
CC1CCC(C)N(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004704942	0	42	-1.0	-40.53	334.07	5.64	-34.89
CC1CCC(C)N(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004704942	1	42	-1.0	-40.51	334.13	5.65	-34.86
CC1CCC(C)N(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004704943	0	39	-1.0	-43.16	312.87	4.90	-38.26
CC1CCC(C)N(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004704943	1	39	-1.0	-43.18	312.82	4.88	-38.30
C=CCN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704944	0	40	-1.0	-39.85	337.03	6.76	-33.09
C=CCN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704944	1	40	-1.0	-39.86	337.08	6.78	-33.08
C=CCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704945	0	37	-1.0	-41.81	306.51	5.78	-36.03
C=CCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704945	1	37	-1.0	-41.84	306.45	5.76	-36.08
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC2=CC=CC=C21	REAL250004704946	0	37	-1.0	-45.74	304.95	9.18	-36.56
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC2=CC=CC=C21	REAL250004704946	1	37	-1.0	-45.72	304.89	9.17	-36.55
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2=CC=CC=C21	REAL250004704947	0	34	-1.0	-48.78	282.66	8.38	-40.40
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2=CC=CC=C21	REAL250004704947	1	34	-1.0	-48.79	282.60	8.35	-40.44
CC1=CC=C(N(C)C2=NN=C(CCC3=N[N-]N=N3)N2C)C=C1	REAL250004704948	0	39	-1.0	-42.64	327.42	8.05	-34.59
CC1=CC=C(N(C)C2=NN=C(CCC3=NN=N[N-]3)N2C)C=C1	REAL250004704948	1	39	-1.0	-42.60	327.48	8.06	-34.54
CC1=CC=C(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)C=C1	REAL250004704949	0	36	-1.0	-47.36	307.40	7.33	-40.03
CC1=CC=C(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)C=C1	REAL250004704949	1	36	-1.0	-47.34	307.34	7.31	-40.03
CC1=CC=CC(N(C)C2=NN=C(CCC3=N[N-]N=N3)N2C)=C1	REAL250004704950	0	39	-1.0	-42.39	328.81	8.04	-34.35
CC1=CC=CC(N(C)C2=NN=C(CCC3=NN=N[N-]3)N2C)=C1	REAL250004704950	1	39	-1.0	-42.37	328.87	8.05	-34.32
CC1=CC=CC(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)=C1	REAL250004704951	0	36	-1.0	-43.69	307.37	7.28	-36.41
CC1=CC=CC(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)=C1	REAL250004704951	1	36	-1.0	-43.70	307.31	7.25	-36.45
CC1=CC(C)=CC(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)=C1	REAL250004704952	0	39	-1.0	-47.44	328.81	7.98	-39.46
CC1=CC(C)=CC(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)=C1	REAL250004704952	1	39	-1.0	-47.47	328.75	7.96	-39.51
CC1=CC=CC(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)=C1C	REAL250004704953	0	39	-1.0	-44.27	315.47	9.05	-35.22
CC1=CC=CC(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)=C1C	REAL250004704953	1	39	-1.0	-44.28	315.42	9.03	-35.25
CC1=CC=C2C(=C1)CCN2C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704954	0	37	-1.0	-48.84	304.06	9.04	-39.80
CC1=CC=C2C(=C1)CCN2C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704954	1	37	-1.0	-48.86	304.00	9.01	-39.85
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CCC1	REAL250004704955	0	36	-1.0	-41.56	291.82	5.49	-36.07
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CCC1	REAL250004704955	1	36	-1.0	-41.55	291.88	5.50	-36.05
CC1=CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004704956	0	37	-1.0	-40.88	300.56	6.03	-34.85
CC1=CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004704956	1	37	-1.0	-40.84	300.62	6.05	-34.79
CC1=CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004704957	0	34	-1.0	-42.71	284.47	5.20	-37.51
CC1=CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004704957	1	34	-1.0	-42.73	284.42	5.17	-37.56
CC1SCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1C	REAL250004704958	0	37	-1.0	-41.65	306.82	4.30	-37.35
CC1SCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1C	REAL250004704958	1	37	-1.0	-41.68	306.76	4.28	-37.40
CCN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704959	0	39	-1.0	-40.68	314.98	5.50	-35.18
CCN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704959	1	39	-1.0	-40.66	315.03	5.51	-35.15
CCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704960	0	36	-1.0	-42.60	293.54	4.74	-37.86
CCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704960	1	36	-1.0	-42.58	293.48	4.72	-37.86
C#CCN(CC#CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704961	0	36	-1.0	-42.29	308.95	6.51	-35.78
C#CCN(CC#CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704961	1	36	-1.0	-42.30	309.01	6.53	-35.77
C#CCN(CC#CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704962	0	33	-1.0	-42.81	299.22	5.70	-37.11
C#CCN(CC#CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704962	1	33	-1.0	-42.85	299.18	5.68	-37.17
CC1=C(C)CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004704963	0	40	-1.0	-40.77	317.73	5.88	-34.89
CC1=C(C)CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004704963	1	40	-1.0	-40.79	317.79	5.89	-34.90
CC1=C(C)CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004704964	0	37	-1.0	-43.28	296.27	5.12	-38.16
CC1=C(C)CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004704964	1	37	-1.0	-43.28	296.21	5.09	-38.19
CCN(CC1CCC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704965	0	42	-1.0	-41.45	327.25	6.05	-35.40
CCN(CC1CCC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704965	1	42	-1.0	-41.41	327.31	6.06	-35.35
CCN(CC1CCC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704966	0	39	-1.0	-44.59	306.82	5.32	-39.27
CCN(CC1CCC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704966	1	39	-1.0	-44.59	306.76	5.29	-39.30
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C1C1CCC2C1	REAL250004704967	0	38	-1.0	-42.88	298.25	5.77	-37.11
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C1C1CCC2C1	REAL250004704967	1	38	-1.0	-42.87	298.30	5.79	-37.08
CSCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704968	0	36	-1.0	-41.54	314.51	5.16	-36.38
CSCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704968	1	36	-1.0	-41.54	314.57	5.18	-36.36
CSCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704969	0	33	-1.0	-42.72	294.09	4.46	-38.26
CSCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704969	1	33	-1.0	-42.73	294.03	4.43	-38.30
CCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004704970	0	42	-1.0	-42.82	320.08	6.01	-36.81
CCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004704970	1	42	-1.0	-42.86	320.13	6.03	-36.83
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCC(C)(C)C1	REAL250004704971	0	42	-1.0	-42.69	315.86	6.99	-35.70
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCC(C)(C)C1	REAL250004704971	1	42	-1.0	-42.71	315.80	6.97	-35.74
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1C1CCC1	REAL250004704972	0	40	-1.0	-43.82	307.88	5.33	-38.49
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1C1CCC1	REAL250004704972	1	40	-1.0	-43.81	307.84	5.29	-38.52
C=CCN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CC1	REAL250004704973	0	37	-1.0	-40.64	298.03	5.98	-34.66
C=CCN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CC1	REAL250004704973	1	37	-1.0	-40.68	298.09	5.99	-34.69
C=CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CC1	REAL250004704974	0	34	-1.0	-44.91	277.23	4.37	-40.54
C=CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CC1	REAL250004704974	1	34	-1.0	-44.91	277.18	4.35	-40.56
CCC1C(C)CCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704975	0	42	-1.0	-40.65	324.93	5.58	-35.07
CCC1C(C)CCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704975	1	42	-1.0	-40.68	324.99	5.60	-35.08
CCC1C(C)CCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704976	0	39	-1.0	-43.38	304.53	4.86	-38.52
CCC1C(C)CCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704976	1	39	-1.0	-43.34	304.48	4.84	-38.50
COCC1=CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004704977	0	38	-1.0	-45.87	308.97	3.58	-42.29
COCC1=CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004704977	1	38	-1.0	-45.79	308.91	3.55	-42.24
CCC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1C	REAL250004704978	0	42	-1.0	-41.43	326.24	6.56	-34.87
CCC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1C	REAL250004704978	1	42	-1.0	-41.42	326.30	6.57	-34.85
CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1C	REAL250004704979	0	39	-1.0	-45.01	301.89	5.71	-39.30
CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1C	REAL250004704979	1	39	-1.0	-45.01	301.83	5.69	-39.32
CSCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704980	0	39	-1.0	-40.10	336.01	5.95	-34.15
CSCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704980	1	39	-1.0	-40.14	336.07	5.97	-34.17
CSCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704981	0	36	-1.0	-41.96	315.53	5.22	-36.74
CSCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704981	1	36	-1.0	-41.95	315.59	5.24	-36.71
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CCOC1	REAL250004704982	0	37	-1.0	-40.90	296.54	3.23	-37.67
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CCOC1	REAL250004704982	1	37	-1.0	-40.89	296.60	3.24	-37.65
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCOC1	REAL250004704983	0	34	-1.0	-44.03	270.78	2.38	-41.65
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCOC1	REAL250004704983	1	34	-1.0	-44.01	270.72	2.35	-41.66
CC(CC#N)N(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704984	0	36	-1.0	-46.45	304.24	4.76	-41.69
CC(CC#N)N(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704984	1	36	-1.0	-46.49	304.30	4.78	-41.71
CC(CC#N)N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704985	0	33	-1.0	-47.06	281.93	4.43	-42.63
CC(CC#N)N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704985	1	33	-1.0	-47.04	281.87	4.40	-42.64
CN1C(CC2=NN=N[N-]2)=NN=C1N(CCC#N)CC1CC1	REAL250004704986	0	37	-1.0	-44.55	311.30	5.26	-39.29
CN1C(CC2=N[N-]N=N2)=NN=C1N(CCC#N)CC1CC1	REAL250004704986	1	37	-1.0	-44.52	311.25	5.23	-39.29
COCCN(CCC#N)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704987	0	37	-1.0	-46.09	312.14	2.71	-43.38
COCCN(CCC#N)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704987	1	37	-1.0	-46.07	312.20	2.73	-43.34
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCNC(=O)CC1	REAL250004704988	0	37	-1.0	-44.93	293.79	1.22	-43.71
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCNC(=O)CC1	REAL250004704988	1	37	-1.0	-44.97	293.85	1.24	-43.73
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCNC(=O)CC1	REAL250004704989	0	34	-1.0	-46.94	272.33	0.45	-46.49
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCNC(=O)CC1	REAL250004704989	1	34	-1.0	-46.93	272.27	0.43	-46.50
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004704990	0	34	-1.0	-39.95	285.19	5.16	-34.79
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004704990	1	34	-1.0	-39.97	285.25	5.18	-34.79
CCC(CC)CN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704991	0	44	-1.0	-45.09	338.61	7.15	-37.94
CCC(CC)CN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704991	1	44	-1.0	-45.09	338.67	7.18	-37.91
CC(C)CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CC1	REAL250004704992	0	42	-1.0	-43.41	335.06	6.94	-36.47
CC(C)CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CC1	REAL250004704992	1	42	-1.0	-43.41	335.11	6.96	-36.45
COCCN(CC(C)C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704993	0	42	-1.0	-45.90	334.24	3.80	-42.10
COCCN(CC(C)C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704993	1	42	-1.0	-45.94	334.29	3.82	-42.12
CC1COCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704994	0	37	-1.0	-41.51	294.00	3.69	-37.82
CC1COCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704994	1	37	-1.0	-41.53	294.06	3.71	-37.82
CC1COCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704995	0	34	-1.0	-44.16	280.35	2.30	-41.86
CC1COCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704995	1	34	-1.0	-44.15	280.30	2.27	-41.88
CC(C)CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C(C)C	REAL250004704996	0	44	-1.0	-41.21	327.76	5.27	-35.94
CC(C)CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C(C)C	REAL250004704996	1	44	-1.0	-41.22	327.81	5.29	-35.93
CC(C)CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C(C)C	REAL250004704997	0	41	-1.0	-43.72	308.01	4.45	-39.27
CC(C)CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C(C)C	REAL250004704997	1	41	-1.0	-43.73	307.96	4.42	-39.31
CCN(CC(C)C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004704998	0	41	-1.0	-41.34	320.32	5.70	-35.64
CCN(CC(C)C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004704998	1	41	-1.0	-41.37	320.38	5.71	-35.66
CCN(CC(C)C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004704999	0	38	-1.0	-44.48	299.82	4.97	-39.51
CCN(CC(C)C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004704999	1	38	-1.0	-44.49	299.76	4.95	-39.54
CCCC(C)N(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705000	0	41	-1.0	-40.37	325.90	5.97	-34.40
CCCC(C)N(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705000	1	41	-1.0	-40.35	325.96	5.98	-34.37
CCCC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705001	0	38	-1.0	-41.51	303.58	5.62	-35.89
CCCC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705001	1	38	-1.0	-41.53	303.52	5.60	-35.93
C[C@H]1COC(C)(C)CN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705002	0	40	-1.0	-43.58	318.96	3.44	-40.14
C[C@H]1COC(C)(C)CN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705002	1	40	-1.0	-43.58	319.02	3.47	-40.11
CC1=CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705003	0	37	-1.0	-41.48	299.72	4.92	-36.56
CC1=CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705003	1	37	-1.0	-41.50	299.78	4.93	-36.57
CC1=CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705004	0	34	-1.0	-43.82	278.24	4.16	-39.66
CC1=CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705004	1	34	-1.0	-43.81	278.18	4.13	-39.68
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2=CC=CC=C2C1	REAL250004705005	0	37	-1.0	-45.25	303.81	5.68	-39.57
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2=CC=CC=C2C1	REAL250004705005	1	37	-1.0	-45.23	303.75	5.66	-39.57
CCCN(CCC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705006	0	41	-1.0	-40.24	332.25	5.98	-34.26
CCCN(CCC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705006	1	41	-1.0	-40.25	332.31	6.00	-34.25
CCCN(CCC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705007	0	38	-1.0	-43.38	303.14	4.68	-38.70
CCCN(CCC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705007	1	38	-1.0	-43.37	303.09	4.65	-38.72
C=CCN(CC=C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705008	0	37	-1.0	-40.21	315.98	5.75	-34.46
C=CCN(CC=C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705008	1	37	-1.0	-40.20	316.04	5.77	-34.43
C=CCN(CC=C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705009	0	34	-1.0	-41.59	296.13	4.89	-36.70
C=CCN(CC=C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705009	1	34	-1.0	-41.59	296.07	4.86	-36.73
COCCN(CCOC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705010	0	40	-1.0	-42.71	336.07	1.85	-40.86
COCCN(CCOC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705010	1	40	-1.0	-42.76	336.13	1.87	-40.89
CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCCCC1	REAL250004705011	0	42	-1.0	-43.42	318.06	6.28	-37.14
CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCCCC1	REAL250004705011	1	42	-1.0	-43.41	318.02	6.26	-37.15
CCN(CC1=CC=CC=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705012	0	39	-1.0	-45.72	318.18	7.44	-38.28
CCN(CC1=CC=CC=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705012	1	39	-1.0	-45.70	318.13	7.42	-38.28
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCCCCC1	REAL250004705013	0	42	-1.0	-40.48	312.01	7.50	-32.98
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCCCCC1	REAL250004705013	1	42	-1.0	-40.50	312.07	7.51	-32.99
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCCCC1	REAL250004705014	0	39	-1.0	-42.87	296.45	6.59	-36.28
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCCCC1	REAL250004705014	1	39	-1.0	-42.83	296.39	6.57	-36.26
CCCCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705015	0	41	-1.0	-41.28	322.09	5.54	-35.74
CCCCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705015	1	41	-1.0	-41.28	322.14	5.55	-35.73
CCCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705016	0	38	-1.0	-44.28	301.59	4.81	-39.47
CCCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705016	1	38	-1.0	-44.23	301.54	4.79	-39.44
CCCN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705017	0	42	-1.0	-39.91	345.40	6.87	-33.04
CCCN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705017	1	42	-1.0	-39.89	345.45	6.88	-33.01
CCCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705018	0	39	-1.0	-43.00	315.04	5.48	-37.52
CCCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705018	1	39	-1.0	-43.01	314.98	5.46	-37.55
C=C(C)CN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705019	0	39	-1.0	-40.91	312.99	5.17	-35.74
C=C(C)CN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705019	1	39	-1.0	-40.88	313.05	5.19	-35.69
C=C(C)CN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705020	0	36	-1.0	-44.01	292.79	4.46	-39.55
C=C(C)CN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705020	1	36	-1.0	-44.03	292.72	4.43	-39.60
CCN(CCC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705021	0	42	-1.0	-41.41	332.16	6.32	-35.09
CCN(CCC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705021	1	42	-1.0	-41.42	332.21	6.34	-35.08
CCN(CCC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705022	0	39	-1.0	-44.30	311.70	5.60	-38.70
CCN(CCC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705022	1	39	-1.0	-44.31	311.64	5.57	-38.74
CSCCC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705023	0	39	-1.0	-41.64	326.76	6.05	-35.59
CSCCC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705023	1	39	-1.0	-41.65	326.82	6.08	-35.57
CN(CC1=NOC=C1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705024	0	35	-1.0	-45.14	298.17	4.44	-40.70
CN(CC1=NOC=C1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705024	1	35	-1.0	-45.14	298.23	4.46	-40.68
CN(CC1=NOC=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705025	0	32	-1.0	-49.41	277.67	3.72	-45.69
CN(CC1=NOC=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705025	1	32	-1.0	-49.43	277.61	3.69	-45.74
CC1CC(C)N(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705026	0	39	-1.0	-41.41	308.76	5.73	-35.68
CC1CC(C)N(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705026	1	39	-1.0	-41.44	308.82	5.74	-35.70
CC1CC(C)N(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705027	0	36	-1.0	-43.33	288.36	5.01	-38.32
CC1CC(C)N(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705027	1	36	-1.0	-43.38	288.30	4.98	-38.40
CC1CN(C)C(=O)CN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705028	0	37	-1.0	-48.15	296.23	1.69	-46.46
CC1CN(C)C(=O)CN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705028	1	37	-1.0	-48.12	296.17	1.67	-46.45
CN1C(CC2=NN=N[N-]2)=NN=C1N(CC1CC1)C1CCC1	REAL250004705029	0	40	-1.0	-43.09	318.82	6.06	-37.03
CN1C(CC2=N[N-]N=N2)=NN=C1N(CC1CC1)C1CCC1	REAL250004705029	1	40	-1.0	-43.11	318.76	6.03	-37.08
C=CCN(CCOC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705030	0	40	-1.0	-40.78	328.85	4.60	-36.18
C=CCN(CCOC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705030	1	40	-1.0	-40.77	328.91	4.61	-36.16
C=CCN(CCOC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705031	0	37	-1.0	-44.23	308.35	3.87	-40.36
C=CCN(CCOC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705031	1	37	-1.0	-44.21	308.30	3.84	-40.37
CCC(C)CN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705032	0	44	-1.0	-41.31	338.55	6.35	-34.96
CCC(C)CN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705032	1	44	-1.0	-41.31	338.60	6.37	-34.94
CCC(C)CN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705033	0	41	-1.0	-44.34	318.05	5.62	-38.72
CCC(C)CN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705033	1	41	-1.0	-44.37	317.99	5.60	-38.77
CCN(CC1CCCO1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705034	0	40	-1.0	-45.08	314.42	3.50	-41.58
CCN(CC1CCCO1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705034	1	40	-1.0	-45.10	314.48	3.53	-41.57
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CCC1C2	REAL250004705035	0	37	-1.0	-42.27	289.13	4.62	-37.65
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CCC1C2	REAL250004705035	1	37	-1.0	-42.24	289.19	4.64	-37.60
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC1C2	REAL250004705036	0	34	-1.0	-45.19	271.28	4.01	-41.18
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC1C2	REAL250004705036	1	34	-1.0	-45.23	271.23	3.99	-41.24
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2=CC=CC=C2C1	REAL250004705037	0	37	-1.0	-41.49	307.90	6.49	-35.00
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2=CC=CC=C2C1	REAL250004705037	1	37	-1.0	-41.54	307.95	6.50	-35.04
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2=CC=CC=C2C1	REAL250004705038	0	34	-1.0	-42.95	287.37	5.77	-37.18
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2=CC=CC=C2C1	REAL250004705038	1	34	-1.0	-42.97	287.31	5.75	-37.22
CCCCN(CCOC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705039	0	42	-1.0	-45.18	332.03	4.01	-41.17
CCCCN(CCOC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705039	1	42	-1.0	-45.19	332.08	4.03	-41.16
CC1C(=O)N(C)CCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705040	0	37	-1.0	-46.29	299.62	2.38	-43.91
CC1C(=O)N(C)CCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705040	1	37	-1.0	-46.29	299.56	2.35	-43.94
CCC1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705041	0	39	-1.0	-41.37	301.36	5.28	-36.09
CCC1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705041	1	39	-1.0	-41.38	301.42	5.29	-36.09
CCC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705042	0	36	-1.0	-43.18	282.99	4.60	-38.58
CCC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705042	1	36	-1.0	-43.14	282.93	4.57	-38.57
CCN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705043	0	39	-1.0	-40.68	314.98	5.50	-35.18
CCN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705043	1	39	-1.0	-40.66	315.03	5.51	-35.15
CCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705044	0	36	-1.0	-42.60	293.54	4.74	-37.86
CCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705044	1	36	-1.0	-42.58	293.48	4.72	-37.86
CN1C(CC2=N[N-]N=N2)=NN=C1N(CCCCO)C1CC1	REAL250004705045	0	40	-1.0	-45.90	328.90	3.08	-42.82
CN1C(CC2=NN=N[N-]2)=NN=C1N(CCCCO)C1CC1	REAL250004705045	1	40	-1.0	-45.96	328.96	3.11	-42.85
CC1CSCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705046	0	37	-1.0	-39.80	311.44	4.55	-35.25
CC1CSCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705046	1	37	-1.0	-39.81	311.50	4.57	-35.24
CC1CSCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705047	0	34	-1.0	-41.76	290.20	3.81	-37.95
CC1CSCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705047	1	34	-1.0	-41.77	290.14	3.79	-37.98
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC2CCCC21	REAL250004705048	0	40	-1.0	-44.94	314.79	5.94	-39.00
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC2CCCC21	REAL250004705048	1	40	-1.0	-44.96	314.73	5.91	-39.05
C#CCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705049	0	34	-1.0	-40.44	292.38	5.21	-35.23
C#CCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705049	1	34	-1.0	-40.47	292.43	5.22	-35.25
CCOCCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705050	0	42	-1.0	-40.98	337.40	5.04	-35.94
CCOCCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705050	1	42	-1.0	-41.00	337.46	5.06	-35.94
CCOCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705051	0	39	-1.0	-44.69	316.88	4.31	-40.38
CCOCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705051	1	39	-1.0	-44.69	316.83	4.28	-40.41
CCN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CCCC1	REAL250004705052	0	42	-1.0	-40.96	332.87	6.03	-34.93
CCN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CCCC1	REAL250004705052	1	42	-1.0	-40.91	332.93	6.05	-34.86
CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCCC1	REAL250004705053	0	39	-1.0	-43.79	294.76	5.66	-38.13
CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCCC1	REAL250004705053	1	39	-1.0	-43.78	294.70	5.63	-38.15
CC(C)NC(=O)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705054	0	39	-1.0	-44.15	329.02	2.65	-41.50
CC(C)NC(=O)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705054	1	39	-1.0	-44.13	328.96	2.63	-41.50
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C2CC2)C1	REAL250004705055	0	40	-1.0	-41.11	323.50	6.78	-34.33
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C2CC2)C1	REAL250004705055	1	40	-1.0	-41.14	323.56	6.79	-34.35
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C2CC2)C1	REAL250004705056	0	37	-1.0	-44.33	299.33	5.90	-38.43
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C2CC2)C1	REAL250004705056	1	37	-1.0	-44.33	299.28	5.88	-38.45
CCC1(C)CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705057	0	42	-1.0	-39.90	330.58	6.07	-33.83
CCC1(C)CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705057	1	42	-1.0	-39.90	330.63	6.08	-33.82
CCC1(C)CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705058	0	39	-1.0	-42.76	308.09	5.26	-37.50
CCC1(C)CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705058	1	39	-1.0	-42.76	308.03	5.24	-37.52
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(C(N)=O)C1	REAL250004705059	0	37	-1.0	-55.90	297.80	0.46	-55.44
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(C(N)=O)C1	REAL250004705059	1	37	-1.0	-55.91	297.75	0.43	-55.48
C[C@@H]1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C[C@H](C)O1	REAL250004705060	0	40	-1.0	-41.30	320.51	4.54	-36.76
C[C@@H]1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C[C@H](C)O1	REAL250004705060	1	40	-1.0	-41.35	320.57	4.55	-36.80
C[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)C[C@H](C)O1	REAL250004705061	0	37	-1.0	-43.62	300.05	3.79	-39.83
C[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)C[C@H](C)O1	REAL250004705061	1	37	-1.0	-43.63	299.99	3.77	-39.86
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC(C)(C)O1	REAL250004705062	0	40	-1.0	-43.49	315.88	4.61	-38.88
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC(C)(C)O1	REAL250004705062	1	40	-1.0	-43.50	315.94	4.63	-38.87
CC1=CC=C(CN(C)C2=NN=C(CC3=NN=N[N-]3)N2C)C=C1	REAL250004705063	0	39	-1.0	-44.49	322.97	7.08	-37.41
CC1=CC=C(CN(C)C2=NN=C(CC3=N[N-]N=N3)N2C)C=C1	REAL250004705063	1	39	-1.0	-44.47	322.94	7.06	-37.41
CCC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC(C)O1	REAL250004705064	0	40	-1.0	-42.04	321.96	4.80	-37.24
CCC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC(C)O1	REAL250004705064	1	40	-1.0	-42.06	322.02	4.82	-37.24
CN(CCC(F)(F)F)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705065	0	32	-1.0	-42.83	288.93	4.36	-38.47
CN(CCC(F)(F)F)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705065	1	32	-1.0	-42.84	288.98	4.39	-38.45
CN(CC1=CSC=N1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705066	0	32	-1.0	-47.85	286.96	3.44	-44.41
CN(CC1=CSC=N1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705066	1	32	-1.0	-47.83	286.91	3.42	-44.41
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C(C)(C)C)C1	REAL250004705067	0	42	-1.0	-42.97	318.36	5.94	-37.03
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C(C)(C)C)C1	REAL250004705067	1	42	-1.0	-42.96	318.41	5.96	-37.00
CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1(C)C	REAL250004705068	0	42	-1.0	-43.56	312.95	5.91	-37.65
CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1(C)C	REAL250004705068	1	42	-1.0	-43.53	313.00	5.93	-37.60
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC2(CC2)C1	REAL250004705069	0	40	-1.0	-41.13	318.50	6.78	-34.35
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC2(CC2)C1	REAL250004705069	1	40	-1.0	-41.15	318.56	6.80	-34.35
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC2(CC2)C1	REAL250004705070	0	37	-1.0	-44.55	298.05	6.06	-38.49
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC2(CC2)C1	REAL250004705070	1	37	-1.0	-44.50	298.00	6.03	-38.47
CC(C)CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705071	0	42	-1.0	-44.12	326.70	6.34	-37.78
CC(C)CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705071	1	42	-1.0	-44.14	326.76	6.37	-37.77
COCC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705072	0	40	-1.0	-41.22	325.43	4.35	-36.87
COCC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705072	1	40	-1.0	-41.25	325.49	4.36	-36.89
COCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705073	0	37	-1.0	-43.94	300.17	3.48	-40.46
COCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705073	1	37	-1.0	-43.96	300.11	3.45	-40.51
CCC1(CC)CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705074	0	42	-1.0	-42.96	319.08	6.47	-36.49
CCC1(CC)CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705074	1	42	-1.0	-42.96	319.14	6.50	-36.46
C=CC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004705075	0	40	-1.0	-40.63	320.52	6.65	-33.98
C=CC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004705075	1	40	-1.0	-40.63	320.58	6.66	-33.97
C=CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705076	0	37	-1.0	-41.75	306.23	5.87	-35.88
C=CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705076	1	37	-1.0	-41.74	306.17	5.84	-35.90
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705077	0	35	-1.0	-39.89	291.28	4.71	-35.18
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705077	1	35	-1.0	-39.86	291.33	4.73	-35.13
CCCN(C)C1=NN=C(C2=CC=C(C3=N[N-]N=N3)C=C2)N1C	REAL250004705078	0	39	-1.0	-42.85	318.79	6.95	-35.90
CCCN(C)C1=NN=C(C2=CC=C(C3=NN=N[N-]3)C=C2)N1C	REAL250004705078	1	39	-1.0	-42.87	318.81	6.94	-35.93
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCN(C2CC2)CC1	REAL250004705079	0	39	-1.0	-42.94	307.29	3.52	-39.42
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCN(C2CC2)CC1	REAL250004705079	1	39	-1.0	-42.95	307.35	3.55	-39.40
CN(CC1CCCO1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705080	0	40	-1.0	-42.75	319.85	4.50	-38.25
CN(CC1CCCO1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705080	1	40	-1.0	-42.76	319.91	4.52	-38.24
CN(CC1CCCO1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705081	0	37	-1.0	-44.00	298.47	3.73	-40.27
CN(CC1CCCO1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705081	1	37	-1.0	-43.94	298.41	3.71	-40.23
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(F)(F)CC1	REAL250004705082	0	36	-1.0	-41.83	298.30	5.64	-36.19
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(F)(F)CC1	REAL250004705082	1	36	-1.0	-41.80	298.36	5.65	-36.15
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)(F)CC1	REAL250004705083	0	33	-1.0	-43.45	276.83	4.84	-38.61
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(F)CC1	REAL250004705083	1	33	-1.0	-43.46	276.88	4.87	-38.59
CC1=CC=CC(CN(C)C2=NN=C(CC3=NN=N[N-]3)N2C)=C1	REAL250004705084	0	39	-1.0	-44.40	322.97	7.07	-37.33
CC1=CC=CC(CN(C)C2=NN=C(CC3=N[N-]N=N3)N2C)=C1	REAL250004705084	1	39	-1.0	-44.40	322.90	7.04	-37.36
CCCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705085	0	38	-1.0	-41.42	300.59	4.75	-36.67
CCCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705085	1	38	-1.0	-41.41	300.65	4.77	-36.64
CCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705086	0	35	-1.0	-44.31	280.09	4.03	-40.28
CCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705086	1	35	-1.0	-44.29	280.04	4.00	-40.29
CO[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)C[C@@H]1OC	REAL250004705087	0	38	-1.0	-47.39	315.24	2.81	-44.58
CO[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)C[C@@H]1OC	REAL250004705087	1	38	-1.0	-47.42	315.30	2.84	-44.58
CN(CCOC(C)(C)C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705088	0	42	-1.0	-42.27	338.85	4.42	-37.85
CN(CCOC(C)(C)C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705088	1	42	-1.0	-42.27	338.91	4.45	-37.82
CNC(=O)CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705089	0	39	-1.0	-47.18	330.41	2.31	-44.87
CNC(=O)CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705089	1	39	-1.0	-47.19	330.46	2.34	-44.85
CNC(=O)C(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705090	0	39	-1.0	-50.35	327.33	2.45	-47.90
CNC(=O)C(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705090	1	39	-1.0	-50.32	327.27	2.43	-47.89
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(F)(F)C1	REAL250004705091	0	33	-1.0	-42.98	284.09	4.88	-38.10
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(F)(F)C1	REAL250004705091	1	33	-1.0	-43.02	284.15	4.90	-38.12
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(F)C1	REAL250004705092	0	30	-1.0	-45.35	258.89	4.00	-41.35
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)(F)C1	REAL250004705092	1	30	-1.0	-45.34	258.83	3.98	-41.36
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)CC1	REAL250004705093	0	42	-1.0	-39.75	327.83	6.16	-33.59
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)CC1	REAL250004705093	1	42	-1.0	-39.77	327.89	6.17	-33.60
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)CC1	REAL250004705094	0	39	-1.0	-43.73	300.76	5.66	-38.07
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)CC1	REAL250004705094	1	39	-1.0	-43.72	300.70	5.64	-38.08
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCS(=O)(=O)CC1	REAL250004705095	0	33	-1.0	-49.20	283.70	0.86	-48.34
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCS(=O)(=O)CC1	REAL250004705095	1	33	-1.0	-49.23	283.75	0.88	-48.35
CC1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCS1	REAL250004705096	0	37	-1.0	-40.28	307.41	6.02	-34.26
CC1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCS1	REAL250004705096	1	37	-1.0	-40.27	307.46	6.04	-34.23
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCS1	REAL250004705097	0	34	-1.0	-41.13	292.86	4.88	-36.25
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCS1	REAL250004705097	1	34	-1.0	-41.11	292.80	4.85	-36.26
CC1=CC=C(CN(C)C2=NN=C(CC3=NN=N[N-]3)N2C)O1	REAL250004705098	0	36	-1.0	-42.39	312.80	5.24	-37.15
CC1=CC=C(CN(C)C2=NN=C(CC3=N[N-]N=N3)N2C)O1	REAL250004705098	1	36	-1.0	-42.33	312.74	5.22	-37.11
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C(N)=O)C1	REAL250004705099	0	37	-1.0	-54.24	307.97	1.11	-53.13
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C(N)=O)C1	REAL250004705099	1	37	-1.0	-54.25	307.91	1.09	-53.16
CN(CC1=CC=CO1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705100	0	36	-1.0	-40.35	311.27	5.13	-35.22
CN(CC1=CC=CO1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705100	1	36	-1.0	-40.40	311.33	5.15	-35.25
CN(CC1=CC=CO1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705101	0	33	-1.0	-43.85	284.18	4.67	-39.18
CN(CC1=CC=CO1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705101	1	33	-1.0	-43.86	284.12	4.64	-39.22
CCC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004705102	0	42	-1.0	-40.07	332.21	6.73	-33.34
CCC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004705102	1	42	-1.0	-40.04	332.27	6.75	-33.29
CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705103	0	39	-1.0	-42.77	310.76	5.96	-36.81
CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705103	1	39	-1.0	-42.75	310.71	5.94	-36.81
CN(CCN1C=CC=N1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705104	0	36	-1.0	-47.50	311.82	4.21	-43.29
CN(CCN1C=CC=N1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705104	1	36	-1.0	-47.55	311.76	4.19	-43.36
COCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705105	0	40	-1.0	-41.96	326.96	4.18	-37.78
COCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705105	1	40	-1.0	-41.97	327.02	4.21	-37.76
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC(C)(C)C1	REAL250004705106	0	42	-1.0	-41.19	324.39	6.91	-34.28
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC(C)(C)C1	REAL250004705106	1	42	-1.0	-41.20	324.44	6.93	-34.27
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C)(C)C1	REAL250004705107	0	39	-1.0	-44.26	302.95	6.15	-38.11
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C)(C)C1	REAL250004705107	1	39	-1.0	-44.25	302.89	6.13	-38.12
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CC#N)CC1	REAL250004705108	0	37	-1.0	-51.49	306.72	5.74	-45.75
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CC#N)CC1	REAL250004705108	1	37	-1.0	-51.46	306.78	5.76	-45.70
CCC1(C)CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705109	0	42	-1.0	-42.02	323.95	6.34	-35.68
CCC1(C)CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705109	1	42	-1.0	-42.06	324.01	6.36	-35.70
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705110	0	37	-1.0	-43.16	304.50	3.51	-39.65
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705110	1	37	-1.0	-43.19	304.55	3.52	-39.67
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705111	0	34	-1.0	-44.62	283.06	2.75	-41.87
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705111	1	34	-1.0	-44.62	283.00	2.73	-41.89
CCOC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705112	0	40	-1.0	-44.69	326.50	4.41	-40.28
CCOC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705112	1	40	-1.0	-44.72	326.56	4.44	-40.28
CC1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCO1	REAL250004705113	0	37	-1.0	-41.66	300.35	3.82	-37.84
CC1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCO1	REAL250004705113	1	37	-1.0	-41.64	300.41	3.83	-37.81
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705114	0	34	-1.0	-43.53	277.80	3.02	-40.51
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705114	1	34	-1.0	-43.54	277.75	3.00	-40.54
CN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705115	0	36	-1.0	-41.10	294.56	5.75	-35.35
CN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705115	1	36	-1.0	-41.11	294.61	5.76	-35.35
CC(C)CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705116	0	41	-1.0	-39.81	330.34	6.00	-33.81
CC(C)CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705116	1	41	-1.0	-39.81	330.40	6.01	-33.80
CC(C)CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705117	0	38	-1.0	-41.56	309.92	5.29	-36.27
CC(C)CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705117	1	38	-1.0	-41.52	309.86	5.26	-36.26
COC(=O)C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705118	0	36	-1.0	-44.80	302.43	4.50	-40.30
COC(=O)C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705118	1	36	-1.0	-44.79	302.49	4.52	-40.27
CN(CC(C)(C)C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705119	0	41	-1.0	-40.58	319.23	6.34	-34.24
CN(CC(C)(C)C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705119	1	41	-1.0	-40.62	319.28	6.35	-34.27
CN(CC(C)(C)C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705120	0	38	-1.0	-44.23	298.16	5.82	-38.41
CN(CC(C)(C)C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705120	1	38	-1.0	-44.23	298.11	5.79	-38.44
CN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705121	0	36	-1.0	-41.10	294.56	5.75	-35.35
CN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705121	1	36	-1.0	-41.11	294.61	5.76	-35.35
CN(CCC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705122	0	39	-1.0	-39.79	323.96	6.31	-33.48
CN(CCC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705122	1	39	-1.0	-39.78	324.02	6.32	-33.46
CN(CCC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705123	0	36	-1.0	-42.49	301.50	5.50	-36.99
CN(CCC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705123	1	36	-1.0	-42.49	301.44	5.48	-37.01
COCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705124	0	39	-1.0	-40.29	324.95	3.78	-36.51
COCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705124	1	39	-1.0	-40.30	325.01	3.80	-36.50
COCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705125	0	36	-1.0	-42.09	304.53	3.08	-39.01
COCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705125	1	36	-1.0	-42.11	304.47	3.05	-39.06
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC(C)S1	REAL250004705126	0	37	-1.0	-42.39	307.31	5.96	-36.43
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC(C)S1	REAL250004705126	1	37	-1.0	-42.38	307.37	5.98	-36.40
CN(CC1=CN=CC=N1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705127	0	34	-1.0	-47.48	291.89	2.66	-44.82
CN(CC1=CN=CC=N1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705127	1	34	-1.0	-47.41	291.83	2.64	-44.77
CC(C)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705128	0	38	-1.0	-39.71	311.04	5.61	-34.10
CC(C)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705128	1	38	-1.0	-39.73	311.10	5.63	-34.10
CC(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705129	0	35	-1.0	-41.51	290.72	5.02	-36.49
CC(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705129	1	35	-1.0	-41.50	290.66	5.00	-36.50
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705130	0	35	-1.0	-39.89	291.28	4.71	-35.18
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705130	1	35	-1.0	-39.86	291.33	4.73	-35.13
CCCN(C)C1=NN=C(C2=CC=C(C3=N[N-]N=N3)C=C2)N1C	REAL250004705131	0	39	-1.0	-42.85	318.79	6.95	-35.90
CCCN(C)C1=NN=C(C2=CC=C(C3=NN=N[N-]3)C=C2)N1C	REAL250004705131	1	39	-1.0	-42.87	318.81	6.94	-35.93
CN(CC1CCCC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705132	0	42	-1.0	-39.74	334.90	6.67	-33.07
CN(CC1CCCC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705132	1	42	-1.0	-39.75	334.96	6.69	-33.06
CN(CC1CCCC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705133	0	39	-1.0	-41.39	314.51	5.93	-35.46
CN(CC1CCCC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705133	1	39	-1.0	-41.38	314.45	5.91	-35.47
C#CCN1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705134	0	37	-1.0	-45.44	308.51	3.50	-41.94
C#CCN1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705134	1	37	-1.0	-45.43	308.45	3.48	-41.95
CCC1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCO1	REAL250004705135	0	40	-1.0	-40.49	327.47	4.45	-36.04
CCC1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCO1	REAL250004705135	1	40	-1.0	-40.46	327.52	4.46	-36.00
CCC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705136	0	37	-1.0	-42.66	304.95	3.66	-39.00
CCC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705136	1	37	-1.0	-42.63	304.90	3.64	-38.99
CN(CC1CCCCC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705137	0	42	-1.0	-41.20	332.22	6.76	-34.44
CN(CC1CCCCC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705137	1	42	-1.0	-41.22	332.27	6.78	-34.44
C#CCN(C)C1=NN=C(C2=CC=C(C3=N[N-]N=N3)C=C2)N1C	REAL250004705138	0	35	-1.0	-41.99	309.35	6.61	-35.38
C#CCN(C)C1=NN=C(C2=CC=C(C3=NN=N[N-]3)C=C2)N1C	REAL250004705138	1	35	-1.0	-41.91	309.40	6.60	-35.31
C=CCN(C)C1=NN=C(C2=CC=C(C3=N[N-]N=N3)C=C2)N1C	REAL250004705139	0	37	-1.0	-41.91	315.21	6.65	-35.26
C=CCN(C)C1=NN=C(C2=CC=C(C3=NN=N[N-]3)C=C2)N1C	REAL250004705139	1	37	-1.0	-41.89	315.26	6.64	-35.25
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2C(C1)C2(C)C	REAL250004705140	0	40	-1.0	-40.92	313.60	6.15	-34.77
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2C(C1)C2(C)C	REAL250004705140	1	40	-1.0	-40.95	313.66	6.17	-34.78
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C(C1)C2(C)C	REAL250004705141	0	37	-1.0	-42.91	293.16	5.42	-37.49
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C(C1)C2(C)C	REAL250004705141	1	37	-1.0	-42.93	293.10	5.40	-37.53
CC(C)C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705142	0	42	-1.0	-41.87	328.73	6.43	-35.44
CC(C)C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705142	1	42	-1.0	-41.84	328.78	6.46	-35.38
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)(F)C1	REAL250004705143	0	36	-1.0	-40.48	296.59	5.24	-35.24
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)(F)C1	REAL250004705143	1	36	-1.0	-40.52	296.64	5.25	-35.27
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(F)C1	REAL250004705144	0	33	-1.0	-47.46	275.82	4.56	-42.90
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(F)C1	REAL250004705144	1	33	-1.0	-47.45	275.76	4.53	-42.92
COC1(C)CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705145	0	40	-1.0	-44.04	317.41	3.92	-40.12
COC1(C)CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705145	1	40	-1.0	-44.07	317.46	3.95	-40.12
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C(N)=O)C1	REAL250004705146	0	37	-1.0	-47.79	304.45	1.27	-46.52
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C(N)=O)C1	REAL250004705146	1	37	-1.0	-47.84	304.50	1.28	-46.56
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C(N)=O)C1	REAL250004705147	0	34	-1.0	-47.97	284.70	0.55	-47.42
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C(N)=O)C1	REAL250004705147	1	34	-1.0	-47.98	284.65	0.52	-47.46
CN1C(C2=CC=C(C3=N[N-]N=N3)C=C2)=NN=C1N1CCCC1	REAL250004705148	0	37	-1.0	-43.65	302.34	6.76	-36.89
CN1C(C2=CC=C(C3=NN=N[N-]3)C=C2)=NN=C1N1CCCC1	REAL250004705148	1	37	-1.0	-43.65	302.38	6.75	-36.90
CC1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705149	0	39	-1.0	-40.04	314.88	6.07	-33.97
CC1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705149	1	39	-1.0	-40.06	314.94	6.09	-33.97
CC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705150	0	36	-1.0	-42.77	292.93	5.08	-37.69
CC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705150	1	36	-1.0	-42.74	292.87	5.05	-37.69
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004705151	0	34	-1.0	-41.03	284.85	3.07	-37.96
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004705151	1	34	-1.0	-41.04	284.91	3.08	-37.96
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004705152	0	31	-1.0	-43.47	262.36	2.28	-41.19
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004705152	1	31	-1.0	-43.43	262.30	2.25	-41.18
CC(=O)N1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705153	0	37	-1.0	-47.18	300.97	3.60	-43.58
CC(=O)N1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705153	1	37	-1.0	-47.19	300.91	3.57	-43.62
CC1CC(C)CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705154	0	42	-1.0	-39.74	330.70	6.71	-33.03
CC1CC(C)CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705154	1	42	-1.0	-39.77	330.76	6.73	-33.04
CC1CC(C)CN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705155	0	39	-1.0	-42.96	307.12	5.91	-37.05
CC1CC(C)CN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705155	1	39	-1.0	-42.94	307.07	5.88	-37.06
CCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705156	0	38	-1.0	-39.79	312.77	5.49	-34.30
CCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705156	1	38	-1.0	-39.85	312.83	5.51	-34.34
CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705157	0	35	-1.0	-41.56	292.35	4.79	-36.77
CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705157	1	35	-1.0	-41.59	292.29	4.76	-36.83
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C(N)=O)CC1	REAL250004705158	0	37	-1.0	-46.65	308.42	1.36	-45.29
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C(N)=O)CC1	REAL250004705158	1	37	-1.0	-46.64	308.48	1.39	-45.25
CC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004705159	0	39	-1.0	-40.06	313.83	6.08	-33.98
CC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004705159	1	39	-1.0	-40.10	313.89	6.09	-34.01
CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705160	0	36	-1.0	-43.73	287.39	5.38	-38.35
CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705160	1	36	-1.0	-43.71	287.34	5.35	-38.36
CCCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705161	0	42	-1.0	-44.10	327.19	6.75	-37.35
CCCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705161	1	42	-1.0	-44.07	327.24	6.77	-37.30
CN(CC1=CC=CS1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705162	0	33	-1.0	-44.52	292.30	5.54	-38.98
CN(CC1=CC=CS1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705162	1	33	-1.0	-44.51	292.25	5.51	-39.00
COC1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705163	0	40	-1.0	-41.22	326.66	4.48	-36.74
COC1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705163	1	40	-1.0	-41.22	326.71	4.49	-36.73
COC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705164	0	37	-1.0	-44.62	304.70	3.47	-41.15
COC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705164	1	37	-1.0	-44.62	304.65	3.45	-41.17
COCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705165	0	40	-1.0	-43.99	320.38	4.45	-39.54
COCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705165	1	40	-1.0	-44.03	320.44	4.48	-39.55
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCS(=O)CC1	REAL250004705166	0	35	-1.0	-46.37	303.63	2.56	-43.81
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCS(=O)CC1	REAL250004705166	1	35	-1.0	-46.38	303.69	2.57	-43.81
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCS(=O)CC1	REAL250004705167	0	32	-1.0	-46.62	282.18	1.80	-44.82
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCS(=O)CC1	REAL250004705167	1	32	-1.0	-46.67	282.12	1.77	-44.90
C=C1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004705168	0	37	-1.0	-40.95	300.35	6.03	-34.92
C=C1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004705168	1	37	-1.0	-41.00	300.41	6.05	-34.95
C=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705169	0	34	-1.0	-43.71	278.81	5.26	-38.45
C=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705169	1	34	-1.0	-43.70	278.75	5.24	-38.46
CN(CC1CCCOC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705170	0	40	-1.0	-44.25	316.46	4.61	-39.64
CN(CC1CCCOC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705170	1	40	-1.0	-44.30	316.52	4.64	-39.66
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOC(C#N)C1	REAL250004705171	0	35	-1.0	-45.28	298.60	3.49	-41.79
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOC(C#N)C1	REAL250004705171	1	35	-1.0	-45.32	298.66	3.51	-41.81
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C#N)C1	REAL250004705172	0	32	-1.0	-46.80	278.18	2.77	-44.03
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C#N)C1	REAL250004705172	1	32	-1.0	-46.85	278.12	2.74	-44.11
CN(CC1=CN(C)N=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705173	0	36	-1.0	-45.36	304.98	4.18	-41.18
CN(CC1=CN(C)N=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705173	1	36	-1.0	-45.35	304.92	4.15	-41.20
C=CCOC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705174	0	38	-1.0	-44.62	317.71	4.49	-40.13
C=CCOC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705174	1	38	-1.0	-44.66	317.77	4.52	-40.14
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)C1	REAL250004705175	0	39	-1.0	-40.91	309.82	5.61	-35.30
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)C1	REAL250004705175	1	39	-1.0	-40.94	309.88	5.63	-35.31
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)C1	REAL250004705176	0	36	-1.0	-42.76	288.37	4.85	-37.91
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)C1	REAL250004705176	1	36	-1.0	-42.71	288.31	4.83	-37.88
CC(C)C1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705177	0	42	-1.0	-44.26	322.58	6.47	-37.79
CC(C)C1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705177	1	42	-1.0	-44.24	322.64	6.49	-37.75
COCCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705178	0	40	-1.0	-46.22	321.62	4.15	-42.07
COCCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705178	1	40	-1.0	-46.21	321.68	4.18	-42.03
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC2(CCC2)C1	REAL250004705179	0	40	-1.0	-42.17	317.26	6.36	-35.81
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC2(CCC2)C1	REAL250004705179	1	40	-1.0	-42.17	317.31	6.38	-35.79
CO[C@H]1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705180	0	37	-1.0	-41.58	308.13	3.62	-37.96
CO[C@H]1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705180	1	37	-1.0	-41.56	308.19	3.63	-37.93
CO[C@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705181	0	34	-1.0	-44.41	285.64	2.82	-41.59
CO[C@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705181	1	34	-1.0	-44.39	285.59	2.80	-41.59
CC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1C	REAL250004705182	0	42	-1.0	-40.96	313.98	5.75	-35.21
CC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1C	REAL250004705182	1	42	-1.0	-40.97	314.04	5.77	-35.20
CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1C	REAL250004705183	0	39	-1.0	-43.37	291.49	4.95	-38.42
CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1C	REAL250004705183	1	39	-1.0	-43.38	291.43	4.92	-38.46
CO[C@@H]1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705184	0	37	-1.0	-43.28	301.78	3.52	-39.76
CO[C@@H]1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705184	1	37	-1.0	-43.30	301.84	3.53	-39.77
CO[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705185	0	34	-1.0	-46.09	280.32	2.75	-43.34
CO[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705185	1	34	-1.0	-46.13	280.26	2.72	-43.41
CCC1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705186	0	42	-1.0	-39.93	333.23	6.72	-33.21
CCC1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705186	1	42	-1.0	-39.93	333.28	6.73	-33.20
CCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705187	0	39	-1.0	-42.26	311.79	5.96	-36.30
CCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705187	1	39	-1.0	-42.22	311.73	5.93	-36.29
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC(C)(C)C1	REAL250004705188	0	42	-1.0	-42.20	330.48	6.45	-35.75
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC(C)(C)C1	REAL250004705188	1	42	-1.0	-42.17	330.42	6.42	-35.75
C=CCCCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705189	0	42	-1.0	-41.66	348.10	6.89	-34.77
C=CCCCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705189	1	42	-1.0	-41.71	348.16	6.91	-34.80
CCC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCS1	REAL250004705190	0	37	-1.0	-41.45	311.97	5.77	-35.68
CCC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCS1	REAL250004705190	1	37	-1.0	-41.47	312.03	5.79	-35.68
CC1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1C	REAL250004705191	0	39	-1.0	-40.90	306.67	5.59	-35.31
CC1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1C	REAL250004705191	1	39	-1.0	-40.88	306.73	5.61	-35.27
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1C	REAL250004705192	0	36	-1.0	-43.18	288.43	5.08	-38.10
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1C	REAL250004705192	1	36	-1.0	-43.16	288.37	5.06	-38.10
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCSC(C)(C)C1	REAL250004705193	0	37	-1.0	-42.53	303.51	6.22	-36.31
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCSC(C)(C)C1	REAL250004705193	1	37	-1.0	-42.53	303.57	6.24	-36.29
CCCC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705194	0	40	-1.0	-42.90	325.77	4.61	-38.29
CCCC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705194	1	40	-1.0	-42.92	325.83	4.63	-38.29
CNC(=O)CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705195	0	39	-1.0	-49.79	329.39	2.24	-47.55
CNC(=O)CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705195	1	39	-1.0	-49.82	329.44	2.25	-47.57
CNC(=O)CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705196	0	36	-1.0	-50.71	308.97	1.53	-49.18
CNC(=O)CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705196	1	36	-1.0	-50.73	308.91	1.51	-49.22
CN(CC1=CSC=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705197	0	33	-1.0	-43.62	291.86	5.41	-38.21
CN(CC1=CSC=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705197	1	33	-1.0	-43.60	291.81	5.38	-38.22
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004705198	0	36	-1.0	-41.14	287.99	5.54	-35.60
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004705198	1	36	-1.0	-41.14	288.04	5.56	-35.58
CN(CCOCC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705199	0	40	-1.0	-42.56	336.22	4.86	-37.70
CN(CCOCC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705199	1	40	-1.0	-42.58	336.28	4.88	-37.70
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(CCOC2)C1	REAL250004705200	0	38	-1.0	-43.28	301.39	3.57	-39.71
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(CCOC2)C1	REAL250004705200	1	38	-1.0	-43.29	301.44	3.59	-39.70
CN(C[C@H]1CCCO1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705201	0	40	-1.0	-40.58	328.38	3.98	-36.60
CN(C[C@H]1CCCO1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705201	1	40	-1.0	-40.57	328.43	4.00	-36.57
CN(C[C@H]1CCCO1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705202	0	37	-1.0	-43.21	303.19	3.46	-39.75
CN(C[C@H]1CCCO1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705202	1	37	-1.0	-43.18	303.14	3.44	-39.74
CC(C)C1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705203	0	40	-1.0	-42.20	323.04	4.15	-38.05
CC(C)C1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705203	1	40	-1.0	-42.19	323.10	4.18	-38.01
COCC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705204	0	38	-1.0	-43.82	311.37	2.25	-41.57
COCC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705204	1	38	-1.0	-43.82	311.43	2.27	-41.55
CN(CC1=NC=CS1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705205	0	32	-1.0	-43.23	287.73	3.80	-39.43
CN(CC1=NC=CS1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705205	1	32	-1.0	-43.18	287.67	3.77	-39.41
CCOCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705206	0	40	-1.0	-43.58	325.90	4.54	-39.04
CCOCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705206	1	40	-1.0	-43.59	325.96	4.57	-39.02
CN(CC1CCOC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705207	0	40	-1.0	-41.91	318.91	4.30	-37.61
CN(CC1CCOC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705207	1	40	-1.0	-41.91	318.97	4.31	-37.60
CN(CC1CCOC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705208	0	37	-1.0	-45.03	298.47	3.57	-41.46
CN(CC1CCOC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705208	1	37	-1.0	-45.07	298.41	3.55	-41.52
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C#N)CC1	REAL250004705209	0	37	-1.0	-44.04	307.05	5.79	-38.25
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C#N)CC1	REAL250004705209	1	37	-1.0	-44.03	307.11	5.80	-38.23
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C#N)CC1	REAL250004705210	0	34	-1.0	-43.58	292.75	5.01	-38.57
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C#N)CC1	REAL250004705210	1	34	-1.0	-43.59	292.70	4.98	-38.61
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C(N)=O)C1	REAL250004705211	0	35	-1.0	-48.21	300.00	0.19	-48.02
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C(N)=O)C1	REAL250004705211	1	35	-1.0	-48.21	299.94	0.16	-48.05
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOC(C)(C)C1	REAL250004705212	0	40	-1.0	-41.47	316.25	4.66	-36.81
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOC(C)(C)C1	REAL250004705212	1	40	-1.0	-41.47	316.30	4.67	-36.80
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C)(C)C1	REAL250004705213	0	37	-1.0	-43.47	293.84	3.87	-39.60
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C)(C)C1	REAL250004705213	1	37	-1.0	-43.46	293.79	3.84	-39.62
CCC1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705214	0	42	-1.0	-39.93	333.23	6.72	-33.21
CCC1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705214	1	42	-1.0	-39.93	333.28	6.73	-33.20
CCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705215	0	39	-1.0	-42.26	311.79	5.96	-36.30
CCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705215	1	39	-1.0	-42.22	311.73	5.93	-36.29
CN(CC(F)(F)F)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705216	0	32	-1.0	-43.88	280.09	4.47	-39.41
CN(CC(F)(F)F)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705216	1	32	-1.0	-43.87	280.15	4.49	-39.38
CN(CC(F)(F)F)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705217	0	29	-1.0	-47.93	259.56	3.72	-44.21
CN(CC(F)(F)F)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705217	1	29	-1.0	-47.94	259.62	3.74	-44.20
CC(C#N)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705218	0	36	-1.0	-46.23	306.06	5.38	-40.85
CC(C#N)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705218	1	36	-1.0	-46.19	306.12	5.40	-40.79
CC(C#N)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705219	0	33	-1.0	-45.49	290.71	4.49	-41.00
CC(C#N)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705219	1	33	-1.0	-45.48	290.65	4.47	-41.01
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCNC(=O)C1	REAL250004705220	0	34	-1.0	-48.33	281.76	0.26	-48.07
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCNC(=O)C1	REAL250004705220	1	34	-1.0	-48.37	281.82	0.27	-48.10
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCNC(=O)C1	REAL250004705221	0	31	-1.0	-51.13	263.10	-0.38	-51.51
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCNC(=O)C1	REAL250004705221	1	31	-1.0	-51.12	263.05	-0.40	-51.52
COC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004705222	0	40	-1.0	-40.07	325.63	4.49	-35.58
COC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004705222	1	40	-1.0	-40.07	325.69	4.50	-35.57
COC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705223	0	37	-1.0	-42.68	304.18	3.71	-38.97
COC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705223	1	37	-1.0	-42.68	304.13	3.68	-39.00
CCOCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705224	0	39	-1.0	-40.79	325.03	4.00	-36.79
CCOCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705224	1	39	-1.0	-40.78	325.09	4.01	-36.77
CCOCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705225	0	36	-1.0	-42.45	304.60	3.30	-39.15
CCOCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705225	1	36	-1.0	-42.44	304.54	3.28	-39.16
CCC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705226	0	39	-1.0	-41.15	313.05	6.00	-35.15
CCC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705226	1	39	-1.0	-41.15	313.11	6.01	-35.14
CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705227	0	36	-1.0	-44.25	288.01	5.10	-39.15
CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705227	1	36	-1.0	-44.27	287.95	5.08	-39.19
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC2(CCC2)C1	REAL250004705228	0	40	-1.0	-41.37	317.55	6.48	-34.89
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC2(CCC2)C1	REAL250004705228	1	40	-1.0	-41.36	317.60	6.49	-34.87
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(CCC2)C1	REAL250004705229	0	37	-1.0	-44.36	294.57	5.56	-38.80
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(CCC2)C1	REAL250004705229	1	37	-1.0	-44.35	294.51	5.53	-38.82
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(F)(C#N)C1	REAL250004705230	0	34	-1.0	-44.07	294.65	4.92	-39.15
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(F)(C#N)C1	REAL250004705230	1	34	-1.0	-44.12	294.71	4.94	-39.18
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(C#N)C1	REAL250004705231	0	31	-1.0	-45.02	274.97	4.22	-40.80
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)(C#N)C1	REAL250004705231	1	31	-1.0	-45.00	274.91	4.19	-40.81
CN(CC1=COC=C1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705232	0	36	-1.0	-42.61	304.62	5.18	-37.43
CN(CC1=COC=C1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705232	1	36	-1.0	-42.58	304.67	5.20	-37.38
CN(CC1=COC=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705233	0	33	-1.0	-44.53	282.95	4.40	-40.13
CN(CC1=COC=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705233	1	33	-1.0	-44.51	282.90	4.38	-40.13
CN(CC(C)(C)C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705234	0	41	-1.0	-40.58	319.23	6.34	-34.24
CN(CC(C)(C)C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705234	1	41	-1.0	-40.62	319.28	6.35	-34.27
CN(CC(C)(C)C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705235	0	38	-1.0	-44.23	298.16	5.82	-38.41
CN(CC(C)(C)C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705235	1	38	-1.0	-44.23	298.11	5.79	-38.44
CN(CC1CCCCO1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705236	0	40	-1.0	-43.54	316.63	4.56	-38.98
CN(CC1CCCCO1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705236	1	40	-1.0	-43.53	316.69	4.59	-38.94
CC1=C(CN(C)C2=NN=C(CC3=NN=N[N-]3)N2C)C=CO1	REAL250004705237	0	36	-1.0	-44.17	304.85	5.24	-38.93
CC1=C(CN(C)C2=NN=C(CC3=N[N-]N=N3)N2C)C=CO1	REAL250004705237	1	36	-1.0	-44.18	304.79	5.22	-38.96
CC1=CC=CC=C1CN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705238	0	39	-1.0	-44.18	320.82	7.12	-37.06
CC1=CC=CC=C1CN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705238	1	39	-1.0	-44.15	320.76	7.09	-37.06
CCN1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1C	REAL250004705239	1	41	-1.0	-42.45	322.68	3.12	-39.33
CCN1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1C	REAL250004705239	1	41	-1.0	-42.49	322.74	3.14	-39.35
CN(CC1CCOCC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705240	0	40	-1.0	-45.74	316.52	4.57	-41.17
CN(CC1CCOCC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705240	1	40	-1.0	-45.79	316.58	4.60	-41.19
C=C1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705241	0	37	-1.0	-41.52	295.82	5.38	-36.14
C=C1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705241	1	37	-1.0	-41.52	295.88	5.40	-36.12
C=C1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705242	0	34	-1.0	-42.48	285.81	4.97	-37.51
C=C1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705242	1	34	-1.0	-42.48	285.75	4.94	-37.54
CCC(C)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705243	0	41	-1.0	-39.63	329.27	6.28	-33.35
CCC(C)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705243	1	41	-1.0	-39.65	329.33	6.29	-33.36
CCC(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705244	0	38	-1.0	-41.33	308.84	5.56	-35.77
CCC(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705244	1	38	-1.0	-41.31	308.79	5.53	-35.78
CC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705245	0	36	-1.0	-41.38	288.08	5.24	-36.14
CC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705245	1	36	-1.0	-41.35	288.13	5.25	-36.10
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(CCCC2)C1	REAL250004705246	0	40	-1.0	-44.26	310.74	6.11	-38.15
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(CCCC2)C1	REAL250004705246	1	40	-1.0	-44.28	310.80	6.14	-38.14
COCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705247	0	40	-1.0	-41.96	326.96	4.18	-37.78
COCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705247	1	40	-1.0	-41.97	327.02	4.21	-37.76
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C)(C#N)C1	REAL250004705248	0	37	-1.0	-49.88	304.59	5.55	-44.33
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C)(C#N)C1	REAL250004705248	1	37	-1.0	-49.88	304.53	5.53	-44.35
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC2(CCC2)C1	REAL250004705249	0	38	-1.0	-43.77	304.06	4.22	-39.55
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC2(CCC2)C1	REAL250004705249	1	38	-1.0	-43.79	304.12	4.25	-39.54
CCC1(C)CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705250	0	40	-1.0	-42.30	317.98	4.32	-37.98
CCC1(C)CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705250	1	40	-1.0	-42.33	318.04	4.35	-37.98
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(CCO2)CC1	REAL250004705251	0	38	-1.0	-45.92	309.69	3.72	-42.20
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(CCO2)CC1	REAL250004705251	1	38	-1.0	-45.90	309.75	3.74	-42.16
CN(CCC1=CC=CC=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705252	0	39	-1.0	-42.95	330.77	7.03	-35.92
CN(CCC1=CC=CC=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705252	1	39	-1.0	-42.96	330.71	7.00	-35.96
CC(C)N1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705253	1	41	-1.0	-43.50	317.60	3.50	-40.00
CC(C)N1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705253	1	41	-1.0	-43.47	317.66	3.53	-39.94
COCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705254	0	36	-1.0	-40.83	303.18	3.02	-37.81
COCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705254	1	36	-1.0	-40.84	303.24	3.04	-37.80
COCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705255	0	33	-1.0	-42.56	282.75	2.32	-40.24
COCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705255	1	33	-1.0	-42.54	282.69	2.30	-40.24
CCC1CCCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705256	0	42	-1.0	-40.77	325.63	6.50	-34.27
CCC1CCCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705256	1	42	-1.0	-40.78	325.68	6.52	-34.26
CCC1CCCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705257	0	39	-1.0	-44.41	306.79	5.24	-39.17
CCC1CCCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705257	1	39	-1.0	-44.42	306.73	5.22	-39.20
CN(CC1=CC=CC=N1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705258	0	38	-1.0	-42.35	318.74	5.67	-36.68
CN(CC1=CC=CC=N1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705258	1	38	-1.0	-42.30	318.80	5.68	-36.62
CN(CC1=CC=CC=N1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705259	0	35	-1.0	-44.63	297.31	4.91	-39.72
CN(CC1=CC=CC=N1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705259	1	35	-1.0	-44.65	297.25	4.89	-39.76
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCCCC1	REAL250004705260	0	39	-1.0	-41.38	299.04	5.81	-35.57
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCCCC1	REAL250004705260	1	39	-1.0	-41.42	299.09	5.82	-35.60
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCCC1	REAL250004705261	0	36	-1.0	-42.96	282.19	4.82	-38.14
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCCC1	REAL250004705261	1	36	-1.0	-42.94	282.13	4.79	-38.15
CC(C1=CC=CC=C1)N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705262	0	39	-1.0	-43.45	317.25	7.32	-36.13
CC(C1=CC=CC=C1)N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705262	1	39	-1.0	-43.39	317.19	7.29	-36.10
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1=CC=CC=C1	REAL250004705263	0	36	-1.0	-42.32	306.91	7.40	-34.92
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1=CC=CC=C1	REAL250004705263	1	36	-1.0	-42.33	306.86	7.39	-34.94
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1=CC=CC=C1	REAL250004705264	0	33	-1.0	-47.14	285.99	6.66	-40.48
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1=CC=CC=C1	REAL250004705264	1	33	-1.0	-47.14	285.94	6.63	-40.51
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCOCC1	REAL250004705265	0	37	-1.0	-40.52	298.88	3.57	-36.95
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCOCC1	REAL250004705265	1	37	-1.0	-40.50	298.94	3.59	-36.91
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCOCC1	REAL250004705266	0	34	-1.0	-43.48	277.43	2.80	-40.68
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCOCC1	REAL250004705266	1	34	-1.0	-43.43	277.38	2.78	-40.65
COC1=CC=C(NC2=NN=C(CC3=NN=N[N-]3)N2C)C=C1	REAL250004705267	0	34	-1.0	-47.46	293.60	5.99	-41.47
COC1=CC=C(NC2=NN=C(CC3=N[N-]N=N3)N2C)C=C1	REAL250004705267	1	34	-1.0	-47.47	293.54	5.96	-41.51
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CCSC1	REAL250004705268	0	37	-1.0	-41.37	302.47	5.45	-35.92
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CCSC1	REAL250004705268	1	37	-1.0	-41.38	302.52	5.47	-35.91
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCSC1	REAL250004705269	0	34	-1.0	-43.32	283.30	4.80	-38.52
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCSC1	REAL250004705269	1	34	-1.0	-43.29	283.24	4.77	-38.52
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCCCCC1	REAL250004705270	0	42	-1.0	-42.11	312.22	6.97	-35.14
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCCCCC1	REAL250004705270	1	42	-1.0	-42.12	312.27	6.99	-35.13
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC2(CC2)C1	REAL250004705271	0	38	-1.0	-42.94	300.27	3.73	-39.21
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC2(CC2)C1	REAL250004705271	1	38	-1.0	-42.91	300.33	3.76	-39.15
CON(C)C1=NN=C(C2=CC=C(C3=N[N-]N=N3)C=C2)N1C	REAL250004705272	0	34	-1.0	-43.81	297.34	5.85	-37.96
CON(C)C1=NN=C(C2=CC=C(C3=NN=N[N-]3)C=C2)N1C	REAL250004705272	1	34	-1.0	-43.72	297.38	5.84	-37.88
CC1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCCO1	REAL250004705273	0	40	-1.0	-42.15	313.62	4.80	-37.35
CC1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCCO1	REAL250004705273	1	40	-1.0	-42.17	313.68	4.81	-37.36
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCCO1	REAL250004705274	0	37	-1.0	-44.30	292.18	4.03	-40.27
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCCO1	REAL250004705274	1	37	-1.0	-44.31	292.12	4.00	-40.31
CCC1C(=O)NCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705275	0	37	-1.0	-47.01	304.21	1.53	-45.48
CCC1C(=O)NCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705275	1	37	-1.0	-46.97	304.15	1.50	-45.47
CNC(=O)[C@@H]1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705276	0	37	-1.0	-55.21	297.75	1.45	-53.76
CNC(=O)[C@@H]1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705276	1	37	-1.0	-55.24	297.71	1.42	-53.82
COC1(C)CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705277	0	37	-1.0	-42.14	305.22	2.96	-39.18
COC1(C)CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705277	1	37	-1.0	-42.19	305.28	2.97	-39.22
COC1(C)CN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705278	0	34	-1.0	-44.86	283.78	2.19	-42.67
COC1(C)CN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705278	1	34	-1.0	-44.85	283.72	2.16	-42.69
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1(C)C	REAL250004705279	0	39	-1.0	-40.87	308.84	5.14	-35.73
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1(C)C	REAL250004705279	1	39	-1.0	-40.86	308.89	5.16	-35.70
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1(C)C	REAL250004705280	0	36	-1.0	-43.35	286.42	4.37	-38.98
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1(C)C	REAL250004705280	1	36	-1.0	-43.32	286.37	4.34	-38.98
CCC1CC(C)CN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705281	0	42	-1.0	-40.81	331.52	5.75	-35.06
CCC1CC(C)CN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705281	1	42	-1.0	-40.76	331.58	5.76	-35.00
CCC1CC(C)CN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705282	0	39	-1.0	-42.93	310.66	5.04	-37.89
CCC1CC(C)CN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705282	1	39	-1.0	-42.94	310.60	5.01	-37.93
CC1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCO1	REAL250004705283	0	37	-1.0	-41.66	300.35	3.82	-37.84
CC1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCO1	REAL250004705283	1	37	-1.0	-41.64	300.41	3.83	-37.81
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705284	0	34	-1.0	-43.53	277.80	3.02	-40.51
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705284	1	34	-1.0	-43.54	277.75	3.00	-40.54
COC1=CC=CC(NC2=NN=C(CC3=NN=N[N-]3)N2C)=C1	REAL250004705285	0	34	-1.0	-48.81	293.00	6.03	-42.78
COC1=CC=CC(NC2=NN=C(CC3=N[N-]N=N3)N2C)=C1	REAL250004705285	1	34	-1.0	-48.78	292.94	6.00	-42.78
CN1C=CC(NC2=NN=C(CCC3=NN=N[N-]3)N2C)=N1	REAL250004705286	0	33	-1.0	-45.06	286.72	6.34	-38.72
CN1C=CC(NC2=NN=C(CCC3=N[N-]N=N3)N2C)=N1	REAL250004705286	1	33	-1.0	-45.04	286.66	6.32	-38.72
CN1C=CC(NC2=NN=C(CC3=NN=N[N-]3)N2C)=N1	REAL250004705287	0	30	-1.0	-47.00	266.21	5.59	-41.41
CN1C=CC(NC2=NN=C(CC3=N[N-]N=N3)N2C)=N1	REAL250004705287	1	30	-1.0	-47.00	266.15	5.56	-41.44
CN1C=C(NC2=NN=C(CCC3=NN=N[N-]3)N2C)C=N1	REAL250004705288	0	33	-1.0	-48.06	286.92	5.37	-42.69
CN1C=C(NC2=NN=C(CCC3=N[N-]N=N3)N2C)C=N1	REAL250004705288	1	33	-1.0	-48.09	286.86	5.35	-42.74
CN1C=C(NC2=NN=C(CC3=NN=N[N-]3)N2C)C=N1	REAL250004705289	0	30	-1.0	-50.05	266.41	4.62	-45.43
CN1C=C(NC2=NN=C(CC3=N[N-]N=N3)N2C)C=N1	REAL250004705289	1	30	-1.0	-50.05	266.35	4.59	-45.46
CC(C)C1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705290	0	42	-1.0	-41.64	326.43	5.96	-35.68
CC(C)C1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705290	1	42	-1.0	-41.70	326.48	5.98	-35.72
CC(C)C1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705291	0	39	-1.0	-43.18	298.97	4.49	-38.69
CC(C)C1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705291	1	39	-1.0	-43.20	298.92	4.46	-38.74
CCC1=CC=CC(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)=C1	REAL250004705292	0	39	-1.0	-43.39	328.86	8.04	-35.35
CCC1=CC=CC(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)=C1	REAL250004705292	1	39	-1.0	-43.37	328.80	8.02	-35.35
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CCCC[C@@H]2C1	REAL250004705293	0	40	-1.0	-42.61	309.11	6.17	-36.44
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CCCC[C@@H]2C1	REAL250004705293	1	40	-1.0	-42.62	309.17	6.19	-36.43
COC1(C)CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705294	0	40	-1.0	-43.46	314.64	3.93	-39.53
COC1(C)CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705294	1	40	-1.0	-43.51	314.70	3.95	-39.56
COC1(C)CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705295	0	37	-1.0	-43.62	299.42	2.99	-40.63
COC1(C)CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705295	1	37	-1.0	-43.65	299.37	2.96	-40.69
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2C(C1)C2(F)F	REAL250004705296	0	34	-1.0	-47.23	286.33	6.10	-41.13
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2C(C1)C2(F)F	REAL250004705296	1	34	-1.0	-47.24	286.38	6.12	-41.12
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CC(C)(C)C1	REAL250004705297	0	42	-1.0	-40.54	338.30	6.41	-34.13
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CC(C)(C)C1	REAL250004705297	1	42	-1.0	-40.51	338.36	6.42	-34.09
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CC(C)(C)C1	REAL250004705298	0	39	-1.0	-42.35	317.86	5.68	-36.67
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CC(C)(C)C1	REAL250004705298	1	39	-1.0	-42.35	317.80	5.66	-36.69
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]2COC[C@@H]21	REAL250004705299	0	38	-1.0	-45.56	305.31	3.97	-41.59
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]2COC[C@@H]21	REAL250004705299	1	38	-1.0	-45.56	305.25	3.95	-41.61
CC1C(CO)CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705300	0	40	-1.0	-42.85	310.29	2.17	-40.68
CC1C(CO)CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705300	1	40	-1.0	-42.84	310.23	2.15	-40.69
CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CC(C)(C)C1	REAL250004705301	0	42	-1.0	-44.53	326.57	6.58	-37.95
CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CC(C)(C)C1	REAL250004705301	1	42	-1.0	-44.51	326.63	6.61	-37.90
CC(C1CC1)N(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705302	0	39	-1.0	-39.36	308.44	5.90	-33.46
CC(C1CC1)N(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705302	1	39	-1.0	-39.38	308.50	5.91	-33.47
CC(C1CC1)N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705303	0	36	-1.0	-42.07	293.74	4.26	-37.81
CC(C1CC1)N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705303	1	36	-1.0	-42.11	293.68	4.23	-37.88
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOC(CF)C1	REAL250004705304	0	37	-1.0	-41.46	312.63	3.97	-37.49
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOC(CF)C1	REAL250004705304	1	37	-1.0	-41.46	312.69	3.98	-37.48
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(CF)C1	REAL250004705305	0	34	-1.0	-43.29	284.39	3.15	-40.14
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(CF)C1	REAL250004705305	1	34	-1.0	-43.30	284.45	3.17	-40.13
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C2CCC2)C1	REAL250004705306	0	40	-1.0	-42.59	322.11	6.37	-36.22
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C2CCC2)C1	REAL250004705306	1	40	-1.0	-42.62	322.16	6.39	-36.23
CC1=CC=CC(CN(C)C2=NN=C(CC3=NN=N[N-]3)N2C)=N1	REAL250004705307	0	38	-1.0	-45.46	317.72	5.14	-40.32
CC1=CC=CC(CN(C)C2=NN=C(CC3=N[N-]N=N3)N2C)=N1	REAL250004705307	1	38	-1.0	-45.44	317.66	5.12	-40.32
COCCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705308	0	42	-1.0	-41.77	346.44	4.56	-37.21
COCCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705308	1	42	-1.0	-41.77	346.50	4.58	-37.19
COCCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705309	0	39	-1.0	-43.30	325.97	3.83	-39.47
COCCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705309	1	39	-1.0	-43.29	326.02	3.86	-39.43
CC1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C(C)C1C	REAL250004705310	0	42	-1.0	-41.28	328.20	6.32	-34.96
CC1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C(C)C1C	REAL250004705310	1	42	-1.0	-41.28	328.25	6.34	-34.94
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)C(C)C1C	REAL250004705311	0	39	-1.0	-43.44	302.89	5.41	-38.03
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)C(C)C1C	REAL250004705311	1	39	-1.0	-43.40	302.83	5.39	-38.01
CC(=O)NC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705312	0	37	-1.0	-44.84	307.85	2.19	-42.65
CC(=O)NC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705312	1	37	-1.0	-44.84	307.79	2.16	-42.68
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)C2=CC=CC=C21	REAL250004705313	0	37	-1.0	-48.04	304.04	8.99	-39.05
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)C2=CC=CC=C21	REAL250004705313	1	37	-1.0	-47.96	303.98	8.96	-39.00
C[C@@H]1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)[C@H](C)C1	REAL250004705314	0	42	-1.0	-40.31	334.14	5.66	-34.65
C[C@@H]1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)[C@H](C)C1	REAL250004705314	1	42	-1.0	-40.33	334.20	5.68	-34.65
C[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)[C@H](C)C1	REAL250004705315	0	39	-1.0	-43.34	309.35	5.72	-37.62
C[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)[C@H](C)C1	REAL250004705315	1	39	-1.0	-43.35	309.29	5.69	-37.66
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@@H]2OCC[C@@H]2C1	REAL250004705316	0	38	-1.0	-45.11	304.84	3.89	-41.22
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@@H]2OCC[C@@H]2C1	REAL250004705316	1	38	-1.0	-45.14	304.90	3.92	-41.22
C#CC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004705317	0	38	-1.0	-41.24	313.47	6.60	-34.64
C#CC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004705317	1	38	-1.0	-41.22	313.53	6.61	-34.61
C#CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705318	0	35	-1.0	-41.86	299.18	5.82	-36.04
C#CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705318	1	35	-1.0	-41.85	299.13	5.79	-36.06
C#CCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705319	0	38	-1.0	-42.37	319.78	6.30	-36.07
C#CCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705319	1	38	-1.0	-42.35	319.73	6.28	-36.07
CC(C)O[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705320	0	40	-1.0	-43.45	329.21	4.58	-38.87
CC(C)O[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705320	1	40	-1.0	-43.45	329.26	4.61	-38.84
CC(=O)NCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705321	0	39	-1.0	-44.11	330.59	2.28	-41.83
CC(=O)NCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705321	1	39	-1.0	-44.13	330.65	2.29	-41.84
CC(=O)NCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705322	0	36	-1.0	-45.99	309.86	1.58	-44.41
CC(=O)NCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705322	1	36	-1.0	-45.95	309.80	1.56	-44.39
C#CC1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705323	0	38	-1.0	-41.22	320.09	6.35	-34.87
C#CC1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705323	1	38	-1.0	-41.23	320.14	6.36	-34.87
C#CC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705324	0	35	-1.0	-44.18	298.67	5.56	-38.62
C#CC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705324	1	35	-1.0	-44.16	298.62	5.54	-38.62
CC1=NOC(CN(C)C2=NN=C(CC3=NN=N[N-]3)N2C)=N1	REAL250004705325	0	34	-1.0	-43.20	294.62	2.34	-40.86
CC1=NOC(CN(C)C2=NN=C(CC3=N[N-]N=N3)N2C)=N1	REAL250004705325	1	34	-1.0	-43.24	294.56	2.32	-40.92
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(CC2(F)F)C1	REAL250004705326	0	34	-1.0	-44.81	297.30	5.30	-39.51
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(CC2(F)F)C1	REAL250004705326	1	34	-1.0	-44.78	297.36	5.33	-39.45
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2C(C1)C2(F)F	REAL250004705327	0	34	-1.0	-43.08	290.10	5.33	-37.75
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2C(C1)C2(F)F	REAL250004705327	1	34	-1.0	-43.02	290.16	5.34	-37.68
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C(C1)C2(F)F	REAL250004705328	0	31	-1.0	-45.44	271.67	4.62	-40.82
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C(C1)C2(F)F	REAL250004705328	1	31	-1.0	-45.42	271.72	4.65	-40.77
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC(F)(F)C1	REAL250004705329	0	36	-1.0	-40.62	299.90	5.71	-34.91
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC(F)(F)C1	REAL250004705329	1	36	-1.0	-40.63	299.96	5.73	-34.90
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(F)(F)C1	REAL250004705330	0	33	-1.0	-43.22	278.40	4.92	-38.30
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(F)(F)C1	REAL250004705330	1	33	-1.0	-43.27	278.46	4.94	-38.33
CCOC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705331	0	40	-1.0	-43.82	320.99	4.73	-39.09
CCOC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705331	1	40	-1.0	-43.83	321.05	4.75	-39.08
CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCCOC1	REAL250004705332	0	40	-1.0	-44.21	313.58	3.25	-40.96
CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCCOC1	REAL250004705332	1	40	-1.0	-44.19	313.53	3.23	-40.96
CCN(CCSC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705333	0	39	-1.0	-43.07	323.82	5.21	-37.86
CCN(CCSC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705333	1	39	-1.0	-43.09	323.88	5.22	-37.87
CCN(CCSC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705334	0	36	-1.0	-45.76	303.32	4.48	-41.28
CCN(CCSC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705334	1	36	-1.0	-45.76	303.26	4.46	-41.30
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705335	0	37	-1.0	-43.16	304.50	3.51	-39.65
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705335	1	37	-1.0	-43.19	304.55	3.52	-39.67
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705336	0	34	-1.0	-44.62	283.06	2.75	-41.87
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705336	1	34	-1.0	-44.62	283.00	2.73	-41.89
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CCC2C1	REAL250004705337	0	37	-1.0	-40.74	295.12	5.87	-34.87
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CCC2C1	REAL250004705337	1	37	-1.0	-40.75	295.17	5.89	-34.86
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC2C1	REAL250004705338	0	34	-1.0	-42.80	272.08	5.05	-37.75
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC2C1	REAL250004705338	1	34	-1.0	-42.80	272.03	5.02	-37.78
COCCN(CCF)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705339	0	39	-1.0	-41.03	322.13	4.20	-36.83
COCCN(CCF)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705339	1	39	-1.0	-41.03	322.19	4.22	-36.81
COCCN(CCF)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705340	0	36	-1.0	-43.71	301.58	3.44	-40.27
COCCN(CCF)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705340	1	36	-1.0	-43.71	301.63	3.47	-40.24
CN(CC1COCCO1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705341	0	38	-1.0	-46.05	315.92	2.15	-43.90
CN(CC1COCCO1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705341	1	38	-1.0	-46.04	315.97	2.17	-43.87
CN(CC1=CCCOC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705342	0	38	-1.0	-42.16	312.28	4.18	-37.98
CN(CC1=CCCOC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705342	1	38	-1.0	-42.13	312.22	4.16	-37.97
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(O)(CO)CC1	REAL250004705343	0	38	-1.0	-46.13	312.00	-0.61	-46.74
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(O)(CO)CC1	REAL250004705343	1	38	-1.0	-46.12	312.06	-0.58	-46.70
C=CCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705344	0	40	-1.0	-41.89	326.81	6.36	-35.53
C=CCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705344	1	40	-1.0	-41.89	326.75	6.33	-35.56
CCN1C=CC(NC2=NN=C(CCC3=NN=N[N-]3)N2C)=N1	REAL250004705345	0	36	-1.0	-44.87	308.25	7.21	-37.66
CCN1C=CC(NC2=NN=C(CCC3=N[N-]N=N3)N2C)=N1	REAL250004705345	1	36	-1.0	-44.86	308.19	7.19	-37.67
CCN1C=CC(NC2=NN=C(CC3=NN=N[N-]3)N2C)=N1	REAL250004705346	0	33	-1.0	-46.95	287.74	6.46	-40.49
CCN1C=CC(NC2=NN=C(CC3=N[N-]N=N3)N2C)=N1	REAL250004705346	1	33	-1.0	-46.94	287.68	6.43	-40.51
C#CCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705347	0	38	-1.0	-42.37	319.78	6.30	-36.07
C#CCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705347	1	38	-1.0	-42.35	319.73	6.28	-36.07
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(CC#N)C1	REAL250004705348	0	37	-1.0	-45.63	313.37	5.49	-40.14
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(CC#N)C1	REAL250004705348	1	37	-1.0	-45.65	313.31	5.46	-40.19
CCC(C)N(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705349	0	41	-1.0	-40.03	323.17	6.05	-33.98
CCC(C)N(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705349	1	41	-1.0	-40.03	323.23	6.06	-33.97
CCC(C)N(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705350	0	38	-1.0	-42.60	302.59	5.38	-37.22
CCC(C)N(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705350	1	38	-1.0	-42.60	302.53	5.35	-37.25
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(CCF)C1	REAL250004705351	0	39	-1.0	-45.60	312.26	6.13	-39.47
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(CCF)C1	REAL250004705351	1	39	-1.0	-45.59	312.32	6.15	-39.44
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2COCC2(C)C1	REAL250004705352	0	38	-1.0	-42.38	305.89	3.35	-39.03
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2COCC2(C)C1	REAL250004705352	1	38	-1.0	-42.35	305.94	3.37	-38.98
C[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C[C@H](C)O1	REAL250004705353	0	40	-1.0	-42.72	310.47	4.49	-38.23
C[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C[C@H](C)O1	REAL250004705353	1	40	-1.0	-42.70	310.53	4.52	-38.18
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(F)(F)CC1	REAL250004705354	0	36	-1.0	-44.07	294.51	5.21	-38.86
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(F)(F)CC1	REAL250004705354	1	36	-1.0	-44.09	294.57	5.24	-38.85
CN(CC1=CN(C)N=N1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705355	0	35	-1.0	-53.89	299.45	2.88	-51.01
CN(CC1=CN(C)N=N1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705355	1	35	-1.0	-53.83	299.39	2.85	-50.98
CC[C@@H]1CC[C@@H](C)N(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705356	0	42	-1.0	-44.23	319.76	5.12	-39.11
CC[C@@H]1CC[C@@H](C)N(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705356	1	42	-1.0	-44.21	319.70	5.09	-39.12
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2(C1)CCCO2	REAL250004705357	0	38	-1.0	-42.51	311.29	3.34	-39.17
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2(C1)CCCO2	REAL250004705357	1	38	-1.0	-42.54	311.34	3.36	-39.18
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2(C1)CCCO2	REAL250004705358	0	35	-1.0	-44.91	290.78	2.58	-42.33
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2(C1)CCCO2	REAL250004705358	1	35	-1.0	-44.95	290.84	2.61	-42.34
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCSC2CCC21	REAL250004705359	0	35	-1.0	-43.61	288.56	6.16	-37.45
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCSC2CCC21	REAL250004705359	1	35	-1.0	-43.58	288.51	6.14	-37.44
CN(CC1(C)COC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705360	0	40	-1.0	-41.26	317.63	4.51	-36.75
CN(CC1(C)COC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705360	1	40	-1.0	-41.31	317.69	4.53	-36.78
CN(CC1(C)COC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705361	0	37	-1.0	-43.85	297.29	3.78	-40.07
CN(CC1(C)COC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705361	1	37	-1.0	-43.85	297.24	3.75	-40.10
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2=CC=C(O)C=C2C1	REAL250004705362	0	35	-1.0	-45.57	301.17	3.05	-42.52
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2=CC=C(O)C=C2C1	REAL250004705362	1	35	-1.0	-45.56	301.11	3.03	-42.53
C=C(C)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705363	0	36	-1.0	-39.60	301.96	5.08	-34.52
C=C(C)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705363	1	36	-1.0	-39.64	302.01	5.10	-34.54
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC2(COC2)C1	REAL250004705364	0	38	-1.0	-41.94	308.32	3.69	-38.25
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC2(COC2)C1	REAL250004705364	1	38	-1.0	-41.94	308.38	3.71	-38.23
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(COC2)C1	REAL250004705365	0	35	-1.0	-43.89	286.89	2.92	-40.97
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(COC2)C1	REAL250004705365	1	35	-1.0	-43.86	286.83	2.90	-40.96
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC2CC2C1	REAL250004705366	0	37	-1.0	-39.56	302.75	6.04	-33.52
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC2CC2C1	REAL250004705366	1	37	-1.0	-39.59	302.81	6.06	-33.53
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CC2C1	REAL250004705367	0	34	-1.0	-42.38	275.11	5.54	-36.84
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CC2C1	REAL250004705367	1	34	-1.0	-42.35	275.05	5.52	-36.83
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CC1(C)C2	REAL250004705368	0	37	-1.0	-41.31	299.01	5.26	-36.05
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CC1(C)C2	REAL250004705368	1	37	-1.0	-41.30	299.06	5.28	-36.02
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1(C)C2	REAL250004705369	0	34	-1.0	-44.11	278.99	4.55	-39.56
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1(C)C2	REAL250004705369	1	34	-1.0	-44.05	278.93	4.53	-39.52
CN(CC1=CCSC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705370	0	35	-1.0	-41.82	304.60	5.67	-36.15
CN(CC1=CCSC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705370	1	35	-1.0	-41.81	304.54	5.65	-36.16
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2COCC2C1	REAL250004705371	0	38	-1.0	-43.71	298.06	3.44	-40.27
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2COCC2C1	REAL250004705371	1	38	-1.0	-43.72	298.12	3.47	-40.25
C#CCCN(CCOC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705372	0	38	-1.0	-44.43	322.32	4.61	-39.82
C#CCCN(CCOC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705372	1	38	-1.0	-44.42	322.26	4.58	-39.84
C[C@@H]1C2=CC=CC=C2CN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705373	0	37	-1.0	-44.08	308.50	5.55	-38.53
C[C@@H]1C2=CC=CC=C2CN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705373	1	37	-1.0	-44.10	308.45	5.53	-38.57
CN(CC1CC1(C)C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705374	0	42	-1.0	-41.02	337.52	6.93	-34.09
CN(CC1CC1(C)C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705374	1	42	-1.0	-40.95	337.58	6.95	-34.00
CN(CC1CC1(C)C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705375	0	39	-1.0	-41.33	322.71	5.93	-35.40
CN(CC1CC1(C)C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705375	1	39	-1.0	-41.34	322.66	5.90	-35.44
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CCC(C2)C1	REAL250004705376	0	40	-1.0	-41.20	309.09	7.16	-34.04
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CCC(C2)C1	REAL250004705376	1	40	-1.0	-41.21	309.15	7.17	-34.04
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC(C2)C1	REAL250004705377	0	37	-1.0	-44.41	287.55	6.40	-38.01
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC(C2)C1	REAL250004705377	1	37	-1.0	-44.37	287.50	6.38	-37.99
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2=NC=CN=C2C1	REAL250004705378	0	35	-1.0	-44.96	294.47	3.19	-41.77
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2=NC=CN=C2C1	REAL250004705378	1	35	-1.0	-44.95	294.41	3.16	-41.79
C[C@H]1C2=CC=CC=C2CN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705379	0	37	-1.0	-42.90	306.26	5.46	-37.44
C[C@H]1C2=CC=CC=C2CN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705379	1	37	-1.0	-42.92	306.21	5.44	-37.48
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)(F)CC1	REAL250004705380	0	39	-1.0	-43.01	313.67	6.15	-36.86
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)(F)CC1	REAL250004705380	1	39	-1.0	-43.04	313.72	6.17	-36.87
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(F)CC1	REAL250004705381	0	36	-1.0	-45.12	292.06	5.37	-39.75
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(F)CC1	REAL250004705381	1	36	-1.0	-45.16	292.11	5.39	-39.77
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC2(CC2)CC1	REAL250004705382	0	40	-1.0	-44.09	309.86	6.03	-38.06
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC2(CC2)CC1	REAL250004705382	1	40	-1.0	-44.07	309.92	6.05	-38.02
CC1CC(F)(F)CCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705383	0	36	-1.0	-43.12	302.29	4.50	-38.62
CC1CC(F)(F)CCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705383	1	36	-1.0	-43.11	302.34	4.52	-38.59
CCON1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705384	0	39	-1.0	-43.30	311.98	2.78	-40.52
CCON1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705384	1	39	-1.0	-43.28	312.04	2.81	-40.47
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CCF)CC1	REAL250004705385	0	39	-1.0	-42.87	318.35	6.11	-36.76
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CCF)CC1	REAL250004705385	1	39	-1.0	-42.93	318.41	6.13	-36.80
CSC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705386	0	37	-1.0	-42.75	313.21	5.72	-37.03
CSC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705386	1	37	-1.0	-42.76	313.27	5.74	-37.02
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)[C@H]1C[C@@H](C(N)=O)C1	REAL250004705387	0	37	-1.0	-55.57	308.37	1.40	-54.17
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)[C@H]1C[C@@H](C(N)=O)C1	REAL250004705387	1	37	-1.0	-55.58	308.43	1.42	-54.16
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCCC1C#N	REAL250004705388	0	37	-1.0	-47.37	311.02	4.98	-42.39
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCCC1C#N	REAL250004705388	1	37	-1.0	-47.37	310.96	4.95	-42.42
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CCC(C1)O2	REAL250004705389	0	38	-1.0	-42.15	300.02	4.63	-37.52
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CCC(C1)O2	REAL250004705389	1	38	-1.0	-42.14	300.07	4.64	-37.50
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC(C1)O2	REAL250004705390	0	35	-1.0	-44.03	284.10	3.87	-40.16
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC(C1)O2	REAL250004705390	1	35	-1.0	-44.00	284.04	3.85	-40.15
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(CCF)C1	REAL250004705391	0	37	-1.0	-43.92	310.86	3.97	-39.95
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(CCF)C1	REAL250004705391	1	37	-1.0	-43.96	310.92	4.00	-39.96
COC1CCC(C)N(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705392	0	40	-1.0	-43.43	323.40	3.42	-40.01
COC1CCC(C)N(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705392	1	40	-1.0	-43.46	323.45	3.45	-40.01
CN1C=C(NC2=NN=C(CCC3=NN=N[N-]3)N2C)C=N1	REAL250004705393	0	33	-1.0	-48.06	286.92	5.37	-42.69
CN1C=C(NC2=NN=C(CCC3=N[N-]N=N3)N2C)C=N1	REAL250004705393	1	33	-1.0	-48.09	286.86	5.35	-42.74
CN1C=C(NC2=NN=C(CC3=NN=N[N-]3)N2C)C=N1	REAL250004705394	0	30	-1.0	-50.05	266.41	4.62	-45.43
CN1C=C(NC2=NN=C(CC3=N[N-]N=N3)N2C)C=N1	REAL250004705394	1	30	-1.0	-50.05	266.35	4.59	-45.46
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CC=CC[C@@H]2C1	REAL250004705395	0	38	-1.0	-42.50	298.23	6.42	-36.08
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CC=CC[C@@H]2C1	REAL250004705395	1	38	-1.0	-42.52	298.17	6.39	-36.13
CN1C(CC2=NN=N[N-]2)=NN=C1NC1=NN(CCF)C=C1	REAL250004705396	0	33	-1.0	-45.73	294.33	6.59	-39.14
CN1C(CC2=N[N-]N=N2)=NN=C1NC1=NN(CCF)C=C1	REAL250004705396	1	33	-1.0	-45.72	294.27	6.57	-39.15
CC1CC(CO)CCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705397	0	40	-1.0	-44.92	306.71	2.30	-42.62
CC1CC(CO)CCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705397	1	40	-1.0	-44.91	306.76	2.33	-42.58
CC1=CC=CC2=C1CCN2C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705398	0	37	-1.0	-48.76	303.13	9.01	-39.75
CC1=CC=CC2=C1CCN2C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705398	1	37	-1.0	-48.78	303.07	9.00	-39.78
C[C@@H]1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCS1	REAL250004705399	0	37	-1.0	-40.03	305.35	5.38	-34.65
C[C@@H]1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCS1	REAL250004705399	1	37	-1.0	-40.06	305.41	5.39	-34.67
C[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCS1	REAL250004705400	0	34	-1.0	-41.73	283.91	4.61	-37.12
C[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCS1	REAL250004705400	1	34	-1.0	-41.69	283.86	4.58	-37.11
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2(C1)OCC1CC12	REAL250004705401	0	36	-1.0	-44.40	300.41	3.32	-41.08
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2(C1)OCC1CC12	REAL250004705401	1	36	-1.0	-44.38	300.47	3.34	-41.04
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2C=CC1C2	REAL250004705402	0	35	-1.0	-42.15	286.05	5.39	-36.76
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2C=CC1C2	REAL250004705402	1	35	-1.0	-42.14	286.10	5.41	-36.73
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C=CC1C2	REAL250004705403	0	32	-1.0	-43.87	266.41	4.52	-39.35
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C=CC1C2	REAL250004705403	1	32	-1.0	-43.89	266.35	4.49	-39.40
C#CC1CCCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705404	0	38	-1.0	-43.09	304.09	6.42	-36.67
C#CC1CCCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705404	1	38	-1.0	-43.11	304.03	6.40	-36.71
CN(CC1=CC=NS1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705405	0	32	-1.0	-45.69	287.03	4.28	-41.41
CN(CC1=CC=NS1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705405	1	32	-1.0	-45.68	286.97	4.25	-41.43
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(CF)C1	REAL250004705406	0	36	-1.0	-41.21	298.41	5.42	-35.79
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(CF)C1	REAL250004705406	1	36	-1.0	-41.21	298.47	5.44	-35.77
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CF)C1	REAL250004705407	0	33	-1.0	-43.71	273.15	4.55	-39.16
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CF)C1	REAL250004705407	1	33	-1.0	-43.74	273.10	4.53	-39.21
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC(CF)C1	REAL250004705408	0	39	-1.0	-44.22	309.98	5.65	-38.57
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC(CF)C1	REAL250004705408	1	39	-1.0	-44.24	310.03	5.66	-38.58
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(CF)C1	REAL250004705409	0	36	-1.0	-43.51	293.55	5.50	-38.01
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(CF)C1	REAL250004705409	1	36	-1.0	-43.49	293.50	5.47	-38.02
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(F)CC1	REAL250004705410	0	36	-1.0	-39.72	299.35	5.56	-34.16
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(F)CC1	REAL250004705410	1	36	-1.0	-39.71	299.41	5.57	-34.14
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)CC1	REAL250004705411	0	33	-1.0	-43.45	272.91	4.87	-38.58
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)CC1	REAL250004705411	1	33	-1.0	-43.45	272.85	4.84	-38.61
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCN(C)C(C)(C)C1	REAL250004705412	1	41	-1.0	-43.88	311.79	3.40	-40.48
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCNC(=O)C1	REAL250004705413	0	37	-1.0	-44.66	300.61	2.27	-42.39
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCNC(=O)C1	REAL250004705413	1	37	-1.0	-44.71	300.67	2.29	-42.42
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCNC(=O)C1	REAL250004705414	0	34	-1.0	-47.75	279.04	1.51	-46.24
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCNC(=O)C1	REAL250004705414	1	34	-1.0	-47.74	278.98	1.49	-46.25
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@@H]2COC[C@@H]2C1	REAL250004705415	0	38	-1.0	-41.76	300.52	3.54	-38.22
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@@H]2COC[C@@H]2C1	REAL250004705415	1	38	-1.0	-41.79	300.57	3.56	-38.23
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2COC[C@@H]2C1	REAL250004705416	0	35	-1.0	-43.36	280.08	2.83	-40.53
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2COC[C@@H]2C1	REAL250004705416	1	35	-1.0	-43.41	280.02	2.80	-40.61
CC(=O)C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705417	0	38	-1.0	-46.93	315.29	5.14	-41.79
CC(=O)C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705417	1	38	-1.0	-46.92	315.35	5.16	-41.76
CC(=O)C1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705418	0	38	-1.0	-50.92	310.63	5.23	-45.69
CC(=O)C1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705418	1	38	-1.0	-50.95	310.57	5.21	-45.74
CC(CN(C)C1=NN=C(CC2=N[N-]N=N2)N1C)C(C)(C)C	REAL250004705419	0	44	-1.0	-41.26	333.49	8.12	-33.14
CC(CN(C)C1=NN=C(CC2=NN=N[N-]2)N1C)C(C)(C)C	REAL250004705419	1	44	-1.0	-41.26	333.54	8.14	-33.12
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(CCO)C1	REAL250004705420	0	38	-1.0	-44.88	315.69	0.48	-44.40
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(CCO)C1	REAL250004705420	1	38	-1.0	-44.90	315.75	0.52	-44.38
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCN2C=CC=C2C1	REAL250004705421	0	38	-1.0	-44.65	311.63	5.31	-39.34
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCN2C=CC=C2C1	REAL250004705421	1	38	-1.0	-44.64	311.69	5.33	-39.31
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCN2C=CC=C2C1	REAL250004705422	0	35	-1.0	-47.07	290.19	4.55	-42.52
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCN2C=CC=C2C1	REAL250004705422	1	35	-1.0	-47.09	290.13	4.53	-42.56
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC(C#N)C1	REAL250004705423	0	37	-1.0	-44.02	314.75	5.55	-38.47
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC(C#N)C1	REAL250004705423	1	37	-1.0	-44.03	314.80	5.56	-38.47
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C#N)C1	REAL250004705424	0	34	-1.0	-46.66	285.61	5.01	-41.65
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C#N)C1	REAL250004705424	1	34	-1.0	-46.68	285.56	4.99	-41.69
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@H]2CCO[C@H]2C1	REAL250004705425	0	38	-1.0	-44.57	301.38	3.84	-40.73
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@H]2CCO[C@H]2C1	REAL250004705425	1	38	-1.0	-44.58	301.44	3.86	-40.72
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2CCO[C@H]2C1	REAL250004705426	0	35	-1.0	-47.25	279.75	3.08	-44.17
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2CCO[C@H]2C1	REAL250004705426	1	35	-1.0	-47.24	279.69	3.06	-44.18
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CC[C@]2(CF)C1	REAL250004705427	0	37	-1.0	-44.80	299.10	6.08	-38.72
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CC[C@]2(CF)C1	REAL250004705427	1	37	-1.0	-44.77	299.15	6.10	-38.67
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CSC[C@@H]2C1	REAL250004705428	0	35	-1.0	-44.13	289.31	5.02	-39.11
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CSC[C@@H]2C1	REAL250004705428	1	35	-1.0	-44.14	289.37	5.05	-39.09
CN1C(CC2=N[N-]N=N2)=NN=C1N(CC(F)F)C1CCC1	REAL250004705429	0	36	-1.0	-41.95	290.08	5.68	-36.27
CN1C(CC2=NN=N[N-]2)=NN=C1N(CC(F)F)C1CCC1	REAL250004705429	1	36	-1.0	-41.97	290.16	5.70	-36.27
COC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1	REAL250004705430	0	40	-1.0	-40.07	325.63	4.49	-35.58
COC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1	REAL250004705430	1	40	-1.0	-40.07	325.69	4.50	-35.57
COC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705431	0	37	-1.0	-42.68	304.18	3.71	-38.97
COC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705431	1	37	-1.0	-42.68	304.13	3.68	-39.00
C[C@@H]1C[C@H](C)CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705432	0	42	-1.0	-43.60	317.32	6.45	-37.15
C[C@@H]1C[C@H](C)CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705432	1	42	-1.0	-43.59	317.37	6.48	-37.11
CN(CCCF)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705433	0	35	-1.0	-40.13	297.86	4.85	-35.28
CN(CCCF)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705433	1	35	-1.0	-40.14	297.92	4.87	-35.27
CN(CCCF)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705434	0	32	-1.0	-41.92	276.49	4.06	-37.86
CN(CCCF)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705434	1	32	-1.0	-41.87	276.44	4.03	-37.84
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CCC(C2)C1	REAL250004705435	0	40	-1.0	-44.47	300.68	7.55	-36.92
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CCC(C2)C1	REAL250004705435	1	40	-1.0	-44.46	300.62	7.53	-36.93
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004705436	0	37	-1.0	-40.78	293.52	5.79	-34.99
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004705436	1	37	-1.0	-40.82	293.58	5.81	-35.01
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004705437	0	34	-1.0	-42.71	272.37	5.08	-37.63
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004705437	1	34	-1.0	-42.72	272.31	5.05	-37.67
CCO[C@H]1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705438	0	40	-1.0	-42.04	322.73	4.57	-37.47
CCO[C@H]1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705438	1	40	-1.0	-42.06	322.79	4.58	-37.48
CCO[C@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705439	0	37	-1.0	-45.35	305.12	3.91	-41.44
CCO[C@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705439	1	37	-1.0	-45.34	305.07	3.88	-41.46
CCN(CCC(=O)NC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705440	0	39	-1.0	-54.03	318.21	1.56	-52.47
CCN(CCC(=O)NC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705440	1	39	-1.0	-54.04	318.15	1.53	-52.51
C#CCN(CC(C)C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705441	0	40	-1.0	-40.73	330.98	7.11	-33.62
C#CCN(CC(C)C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705441	1	40	-1.0	-40.74	331.04	7.13	-33.61
C#CCN(CC(C)C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705442	0	37	-1.0	-44.12	310.47	6.38	-37.74
C#CCN(CC(C)C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705442	1	37	-1.0	-44.13	310.41	6.35	-37.78
C=CCCC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705443	0	40	-1.0	-43.64	317.85	5.93	-37.71
C=CCCC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705443	1	40	-1.0	-43.62	317.80	5.91	-37.71
CC(C)[C@]12C[C@H]1CN(C1=NN=C(CC3=N[N-]N=N3)N1C)C2	REAL250004705444	0	40	-1.0	-41.85	321.02	6.31	-35.54
CC(C)[C@]12C[C@H]1CN(C1=NN=C(CC3=NN=N[N-]3)N1C)C2	REAL250004705444	1	40	-1.0	-41.84	321.08	6.33	-35.51
C#CCN(CCO)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705445	0	35	-1.0	-41.82	300.71	2.19	-39.63
C#CCN(CCO)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705445	1	35	-1.0	-41.86	300.76	2.20	-39.66
C#CCN(CCO)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705446	0	32	-1.0	-44.90	280.19	1.46	-43.44
C#CCN(CCO)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705446	1	32	-1.0	-44.93	280.14	1.44	-43.49
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC2CCCC21	REAL250004705447	0	40	-1.0	-41.65	313.77	6.65	-35.00
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC2CCCC21	REAL250004705447	1	40	-1.0	-41.69	313.83	6.67	-35.02
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CCCC21	REAL250004705448	0	37	-1.0	-43.77	292.32	5.88	-37.89
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CCCC21	REAL250004705448	1	37	-1.0	-43.77	292.26	5.86	-37.91
CCCC1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705449	0	42	-1.0	-40.83	330.38	5.59	-35.24
CCCC1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705449	1	42	-1.0	-40.82	330.44	5.60	-35.22
CCCC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705450	0	39	-1.0	-43.41	308.84	4.83	-38.58
CCCC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705450	1	39	-1.0	-43.39	308.79	4.81	-38.58
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCNC(=O)CC1	REAL250004705451	0	37	-1.0	-47.21	297.45	2.36	-44.85
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCNC(=O)CC1	REAL250004705451	1	37	-1.0	-47.23	297.40	2.34	-44.89
CO[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C[C@@H]1F	REAL250004705452	0	37	-1.0	-43.04	310.20	3.59	-39.45
CO[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C[C@@H]1F	REAL250004705452	1	37	-1.0	-43.00	310.26	3.61	-39.39
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004705453	0	37	-1.0	-41.13	300.42	5.72	-35.41
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004705453	1	37	-1.0	-41.15	300.48	5.74	-35.41
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004705454	0	34	-1.0	-42.94	284.25	5.02	-37.92
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004705454	1	34	-1.0	-42.95	284.19	4.99	-37.96
C=CCCCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705455	0	42	-1.0	-41.17	334.90	6.10	-35.07
C=CCCCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705455	1	42	-1.0	-41.18	334.95	6.11	-35.07
C=CCCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705456	0	39	-1.0	-44.00	314.40	5.37	-38.63
C=CCCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705456	1	39	-1.0	-44.02	314.35	5.35	-38.67
C#CC1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705457	0	35	-1.0	-43.36	299.02	5.93	-37.43
C#CC1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705457	1	35	-1.0	-43.34	299.07	5.94	-37.40
C#CC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705458	0	32	-1.0	-44.98	275.57	4.90	-40.08
C#CC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705458	1	32	-1.0	-44.95	275.51	4.87	-40.08
C#CC1CCCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705459	0	38	-1.0	-42.91	310.77	6.44	-36.47
C#CC1CCCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705459	1	38	-1.0	-42.91	310.83	6.46	-36.45
C#CC1CCCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705460	0	35	-1.0	-46.30	290.23	5.72	-40.58
C#CC1CCCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705460	1	35	-1.0	-46.31	290.17	5.70	-40.61
CN(C[C@@H]1CCC(=O)N1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705461	0	37	-1.0	-47.29	312.58	1.95	-45.34
CN(C[C@@H]1CCC(=O)N1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705461	1	37	-1.0	-47.28	312.52	1.92	-45.36
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CCC[C@@H]2C1	REAL250004705462	0	40	-1.0	-41.15	310.35	6.14	-35.01
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CCC[C@@H]2C1	REAL250004705462	1	40	-1.0	-41.13	310.40	6.16	-34.97
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CCC[C@@H]2C1	REAL250004705463	0	37	-1.0	-43.28	289.60	5.40	-37.88
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CCC[C@@H]2C1	REAL250004705463	1	37	-1.0	-43.28	289.55	5.37	-37.91
C=C1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705464	0	34	-1.0	-40.78	286.42	5.04	-35.74
C=C1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705464	1	34	-1.0	-40.81	286.48	5.06	-35.75
C=CCN(CCC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705465	0	39	-1.0	-42.01	315.76	5.51	-36.50
C=CCN(CCC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705465	1	39	-1.0	-42.03	315.81	5.53	-36.50
C=CCN(CCC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705466	0	36	-1.0	-44.63	295.26	4.77	-39.86
C=CCN(CCC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705466	1	36	-1.0	-44.66	295.20	4.75	-39.91
CN(CC1=NN(C)C=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705467	0	36	-1.0	-50.30	305.47	4.11	-46.19
CN(CC1=NN(C)C=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705467	1	36	-1.0	-50.28	305.41	4.09	-46.19
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CCOCC1	REAL250004705468	0	40	-1.0	-40.90	320.91	3.34	-37.56
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CCOCC1	REAL250004705468	1	40	-1.0	-40.92	320.97	3.35	-37.57
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCOCC1	REAL250004705469	0	37	-1.0	-42.49	300.58	2.62	-39.87
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCOCC1	REAL250004705469	1	37	-1.0	-42.51	300.52	2.60	-39.91
CC1CCC(F)(F)CN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705470	0	36	-1.0	-42.52	301.14	4.93	-37.59
CC1CCC(F)(F)CN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705470	1	36	-1.0	-42.55	301.19	4.96	-37.59
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(CCCO2)C1	REAL250004705471	0	38	-1.0	-46.75	300.75	3.73	-43.02
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(CCCO2)C1	REAL250004705471	1	38	-1.0	-46.73	300.80	3.75	-42.98
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC(C)(C)C1	REAL250004705472	0	40	-1.0	-44.24	294.51	3.09	-41.15
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC(C)(C)C1	REAL250004705472	1	40	-1.0	-44.22	294.56	3.11	-41.11
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2COCCC21	REAL250004705473	0	38	-1.0	-43.79	303.14	3.73	-40.06
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2COCCC21	REAL250004705473	1	38	-1.0	-43.83	303.20	3.76	-40.07
C=CCCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705474	0	42	-1.0	-40.05	347.08	6.84	-33.21
C=CCCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705474	1	42	-1.0	-40.09	347.14	6.85	-33.24
C=CCCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705475	0	39	-1.0	-41.83	326.66	6.13	-35.70
C=CCCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705475	1	39	-1.0	-41.82	326.61	6.10	-35.72
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CC(F)(F)C1	REAL250004705476	0	36	-1.0	-41.44	311.29	5.50	-35.94
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CC(F)(F)C1	REAL250004705476	1	36	-1.0	-41.44	311.34	5.51	-35.93
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CC(F)(F)C1	REAL250004705477	0	33	-1.0	-42.51	290.78	4.75	-37.76
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CC(F)(F)C1	REAL250004705477	1	33	-1.0	-42.53	290.83	4.77	-37.76
COC1CCC1N(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705478	0	40	-1.0	-43.34	324.40	4.79	-38.55
COC1CCC1N(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705478	1	40	-1.0	-43.30	324.46	4.81	-38.49
COC1CCC1N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705479	0	37	-1.0	-45.56	305.12	3.83	-41.73
COC1CCC1N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705479	1	37	-1.0	-45.54	305.07	3.79	-41.75
C=CCO[C@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705480	0	38	-1.0	-44.54	321.41	4.38	-40.16
C=CCO[C@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705480	1	38	-1.0	-44.54	321.47	4.41	-40.13
C#CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705481	0	38	-1.0	-45.64	313.14	6.57	-39.07
C#CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705481	1	38	-1.0	-45.65	313.20	6.59	-39.06
CO[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC[C@H]1C	REAL250004705482	0	40	-1.0	-44.85	319.00	4.40	-40.45
CO[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC[C@H]1C	REAL250004705482	1	40	-1.0	-44.87	319.06	4.42	-40.45
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC(=O)NC(C)(C)C1	REAL250004705483	0	37	-1.0	-43.68	304.30	2.33	-41.35
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC(=O)NC(C)(C)C1	REAL250004705483	1	37	-1.0	-43.63	304.24	2.31	-41.32
CC(C)CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705484	0	44	-1.0	-39.80	351.85	6.79	-33.01
CC(C)CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705484	1	44	-1.0	-39.80	351.90	6.81	-32.99
CC(C)CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705485	0	41	-1.0	-41.50	331.35	6.06	-35.44
CC(C)CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705485	1	41	-1.0	-41.50	331.41	6.08	-35.42
CN(CCN1C=CN=C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705486	0	36	-1.0	-46.74	311.18	5.79	-40.95
CN(CCN1C=CN=C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705486	1	36	-1.0	-46.72	311.24	5.81	-40.91
CN(CC1=CN=CN1C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705487	0	36	-1.0	-44.42	302.74	5.48	-38.94
CN(CC1=CN=CN1C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705487	1	36	-1.0	-44.45	302.80	5.50	-38.95
C#CCC1CCCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705488	0	38	-1.0	-44.92	306.52	4.75	-40.17
C#CCC1CCCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705488	1	38	-1.0	-44.94	306.45	4.73	-40.21
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCCC(C1)O2	REAL250004705489	0	38	-1.0	-42.58	297.43	5.73	-36.85
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCCC(C1)O2	REAL250004705489	1	38	-1.0	-42.62	297.49	5.75	-36.87
CCC1(CC)CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705490	0	42	-1.0	-42.96	319.08	6.47	-36.49
CCC1(CC)CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705490	1	42	-1.0	-42.96	319.14	6.50	-36.46
COC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC12CC2	REAL250004705491	0	38	-1.0	-44.64	311.13	4.09	-40.55
COC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC12CC2	REAL250004705491	1	38	-1.0	-44.64	311.19	4.12	-40.52
CC1N(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCC1(C)C	REAL250004705492	0	42	-1.0	-40.78	329.25	6.17	-34.61
CC1N(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCC1(C)C	REAL250004705492	1	42	-1.0	-40.76	329.31	6.19	-34.57
CC1N(C2=NN=C(CC3=NN=N[N-]3)N2C)CCC1(C)C	REAL250004705493	0	39	-1.0	-45.02	305.24	5.62	-39.40
CC1N(C2=NN=C(CC3=N[N-]N=N3)N2C)CCC1(C)C	REAL250004705493	1	39	-1.0	-45.03	305.16	5.60	-39.43
C=CCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705494	0	39	-1.0	-39.90	325.59	6.06	-33.84
C=CCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705494	1	39	-1.0	-39.92	325.64	6.07	-33.85
C=CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705495	0	36	-1.0	-41.59	305.16	5.35	-36.24
C=CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705495	1	36	-1.0	-41.61	305.11	5.32	-36.29
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2OC(=O)O[C@H]2C1	REAL250004705496	0	32	-1.0	-50.66	278.89	3.55	-47.11
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2OC(=O)O[C@H]2C1	REAL250004705496	1	32	-1.0	-50.66	278.95	3.58	-47.08
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC2(COC2)C1	REAL250004705497	0	38	-1.0	-44.49	303.55	3.69	-40.80
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC2(COC2)C1	REAL250004705497	1	38	-1.0	-44.49	303.61	3.72	-40.77
CO[C@@H]1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C[C@H]1F	REAL250004705498	0	37	-1.0	-39.82	313.39	3.68	-36.14
CO[C@@H]1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C[C@H]1F	REAL250004705498	1	37	-1.0	-39.85	313.45	3.69	-36.16
CO[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)C[C@H]1F	REAL250004705499	0	34	-1.0	-41.89	288.74	2.96	-38.93
CO[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)C[C@H]1F	REAL250004705499	1	34	-1.0	-41.86	288.79	2.99	-38.87
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C(F)F)C1	REAL250004705500	0	36	-1.0	-45.94	304.97	5.29	-40.65
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C(F)F)C1	REAL250004705500	1	36	-1.0	-45.95	305.03	5.31	-40.64
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@H](C(N)=O)C1	REAL250004705501	0	37	-1.0	-53.67	298.72	0.85	-52.82
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@H](C(N)=O)C1	REAL250004705501	1	37	-1.0	-53.65	298.66	0.82	-52.83
CC(CC(N)=O)N(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705502	0	39	-1.0	-46.11	318.91	1.81	-44.30
CC(CC(N)=O)N(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705502	1	39	-1.0	-46.12	318.97	1.83	-44.29
CC(CC(N)=O)N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705503	0	36	-1.0	-48.55	297.87	1.07	-47.48
CC(CC(N)=O)N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705503	1	36	-1.0	-48.59	297.81	1.05	-47.54
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1C2CCCC21	REAL250004705504	0	40	-1.0	-41.49	315.63	6.79	-34.70
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1C2CCCC21	REAL250004705504	1	40	-1.0	-41.51	315.69	6.80	-34.71
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1C2CCCC21	REAL250004705505	0	37	-1.0	-44.83	295.14	6.06	-38.77
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1C2CCCC21	REAL250004705505	1	37	-1.0	-44.84	295.08	6.04	-38.80
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004705506	0	34	-1.0	-40.80	279.25	5.06	-35.74
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004705506	1	34	-1.0	-40.82	279.30	5.08	-35.74
COC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1(C)C	REAL250004705507	0	40	-1.0	-44.12	322.62	4.16	-39.96
COC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1(C)C	REAL250004705507	1	40	-1.0	-44.12	322.68	4.18	-39.94
CC1=C(CNC2=NN=C(CCC3=N[N-]N=N3)N2C)OC=C1	REAL250004705508	0	36	-1.0	-42.45	313.07	6.33	-36.12
CC1=C(CNC2=NN=C(CCC3=NN=N[N-]3)N2C)OC=C1	REAL250004705508	1	36	-1.0	-42.44	313.13	6.34	-36.10
CC1=C(CNC2=NN=C(CC3=NN=N[N-]3)N2C)OC=C1	REAL250004705509	0	33	-1.0	-45.04	290.57	5.53	-39.51
CC1=C(CNC2=NN=C(CC3=N[N-]N=N3)N2C)OC=C1	REAL250004705509	1	33	-1.0	-45.03	290.51	5.50	-39.53
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC2CC1CO2	REAL250004705510	0	38	-1.0	-41.74	301.49	4.01	-37.73
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC2CC1CO2	REAL250004705510	1	38	-1.0	-41.73	301.55	4.02	-37.71
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CC1CO2	REAL250004705511	0	35	-1.0	-44.45	280.05	3.24	-41.21
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CC1CO2	REAL250004705511	1	35	-1.0	-44.40	279.99	3.22	-41.18
C[C@@H]1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C[C@@H]1F	REAL250004705512	0	36	-1.0	-43.86	300.61	5.25	-38.61
C[C@@H]1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C[C@@H]1F	REAL250004705512	1	36	-1.0	-43.88	300.67	5.26	-38.62
C[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)C[C@@H]1F	REAL250004705513	0	33	-1.0	-46.49	279.12	4.48	-42.01
C[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)C[C@@H]1F	REAL250004705513	1	33	-1.0	-46.49	279.07	4.46	-42.03
C#C[C@]1(C)CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705514	0	38	-1.0	-42.95	310.46	6.04	-36.91
C#C[C@]1(C)CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705514	1	38	-1.0	-42.89	310.51	6.06	-36.83
C#C[C@]1(C)CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705515	0	35	-1.0	-45.22	289.01	5.28	-39.94
C#C[C@]1(C)CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705515	1	35	-1.0	-45.23	288.96	5.26	-39.97
CN(CCC(F)F)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705516	0	35	-1.0	-41.38	303.94	4.98	-36.40
CN(CCC(F)F)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705516	1	35	-1.0	-41.39	303.99	4.99	-36.40
CN(CCC(F)F)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705517	0	32	-1.0	-42.80	283.46	4.24	-38.56
CN(CCC(F)F)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705517	1	32	-1.0	-42.83	283.51	4.27	-38.56
CN(CC1CC(F)C1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705518	0	39	-1.0	-41.09	317.55	6.35	-34.74
CN(CC1CC(F)C1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705518	1	39	-1.0	-41.06	317.60	6.36	-34.70
CN(CC1CC(F)C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705519	0	36	-1.0	-43.04	303.86	5.33	-37.71
CN(CC1CC(F)C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705519	1	36	-1.0	-43.08	303.92	5.35	-37.73
C#CCN(CCOC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705520	0	38	-1.0	-41.27	322.94	4.59	-36.68
C#CCN(CCOC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705520	1	38	-1.0	-41.25	323.00	4.61	-36.64
C#CCN(CCOC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705521	0	35	-1.0	-44.75	302.43	3.87	-40.88
C#CCN(CCOC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705521	1	35	-1.0	-44.76	302.37	3.84	-40.92
COCCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705522	0	40	-1.0	-44.46	323.90	3.94	-40.52
COCCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705522	1	40	-1.0	-44.42	323.96	3.96	-40.46
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2=C(C=NO2)C1	REAL250004705523	0	33	-1.0	-43.83	279.71	4.59	-39.24
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2=C(C=NO2)C1	REAL250004705523	1	33	-1.0	-43.78	279.66	4.57	-39.21
CN(CC1CC(F)(F)C1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705524	0	36	-1.0	-42.40	308.24	5.30	-37.10
CN(CC1CC(F)(F)C1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705524	1	36	-1.0	-42.41	308.30	5.32	-37.09
CCCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1	REAL250004705525	0	42	-1.0	-41.87	333.26	6.73	-35.14
CCCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1	REAL250004705525	1	42	-1.0	-41.88	333.32	6.75	-35.13
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2=CON=C2C1	REAL250004705526	0	33	-1.0	-42.33	281.77	3.90	-38.43
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2=CON=C2C1	REAL250004705526	1	33	-1.0	-42.34	281.83	3.92	-38.42
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2=CON=C2C1	REAL250004705527	0	30	-1.0	-44.13	262.19	3.18	-40.95
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2=CON=C2C1	REAL250004705527	1	30	-1.0	-44.17	262.14	3.15	-41.02
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]2CC[C@@H]21	REAL250004705528	0	40	-1.0	-40.84	315.28	6.32	-34.52
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]2CC[C@@H]21	REAL250004705528	1	40	-1.0	-40.86	315.34	6.34	-34.52
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]2CC[C@@H]21	REAL250004705529	0	37	-1.0	-44.78	286.60	5.85	-38.93
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]2CC[C@@H]21	REAL250004705529	1	37	-1.0	-44.77	286.54	5.83	-38.94
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C2CCC1(C)CC2	REAL250004705530	0	40	-1.0	-41.98	305.14	5.57	-36.41
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C2CCC1(C)CC2	REAL250004705530	1	40	-1.0	-41.94	305.19	5.59	-36.35
CN1C(CC2=NN=N[N-]2)=NN=C1N1C2CCC1(C)CC2	REAL250004705531	0	37	-1.0	-45.47	284.21	4.82	-40.65
CN1C(CC2=N[N-]N=N2)=NN=C1N1C2CCC1(C)CC2	REAL250004705531	1	37	-1.0	-45.44	284.15	4.80	-40.64
C[C@@H]1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C[C@@H]1F	REAL250004705532	0	39	-1.0	-39.92	319.13	5.92	-34.00
C[C@@H]1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C[C@@H]1F	REAL250004705532	1	39	-1.0	-39.92	319.18	5.94	-33.98
C[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C[C@@H]1F	REAL250004705533	0	36	-1.0	-43.29	297.12	5.36	-37.93
C[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C[C@@H]1F	REAL250004705533	1	36	-1.0	-43.28	297.07	5.34	-37.94
C[C@@H]1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C[C@@H]1O	REAL250004705534	0	40	-1.0	-40.30	323.26	2.74	-37.56
C[C@@H]1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C[C@@H]1O	REAL250004705534	1	40	-1.0	-40.29	323.31	2.76	-37.53
C[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C[C@@H]1O	REAL250004705535	0	37	-1.0	-43.02	302.88	2.01	-41.01
C[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C[C@@H]1O	REAL250004705535	1	37	-1.0	-42.99	302.82	1.99	-41.00
CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C(C)C1CCC1	REAL250004705536	0	42	-1.0	-43.29	330.94	4.95	-38.34
CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C(C)C1CCC1	REAL250004705536	1	42	-1.0	-43.27	330.88	4.92	-38.35
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC12CC2	REAL250004705537	0	37	-1.0	-41.15	305.07	4.99	-36.16
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC12CC2	REAL250004705537	1	37	-1.0	-41.13	305.13	5.00	-36.13
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC12CC2	REAL250004705538	0	34	-1.0	-43.45	283.63	4.22	-39.23
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC12CC2	REAL250004705538	1	34	-1.0	-43.45	283.57	4.20	-39.25
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@H]2OCO[C@H]2C1	REAL250004705539	0	36	-1.0	-44.88	295.59	2.41	-42.47
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@H]2OCO[C@H]2C1	REAL250004705539	1	36	-1.0	-44.84	295.64	2.43	-42.41
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2OCO[C@H]2C1	REAL250004705540	0	33	-1.0	-46.24	273.17	1.61	-44.63
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2OCO[C@H]2C1	REAL250004705540	1	33	-1.0	-46.29	273.11	1.58	-44.71
CN(CC1=NN=NN1C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705541	0	34	-1.0	-50.05	286.70	2.20	-47.85
CN(CC1=NN=NN1C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705541	1	34	-1.0	-50.00	286.64	2.18	-47.82
CN(CCOC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705542	0	40	-1.0	-43.62	329.75	5.08	-38.54
CN(CCOC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705542	1	40	-1.0	-43.62	329.80	5.10	-38.52
CN(CCOC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705543	0	37	-1.0	-42.82	314.92	4.05	-38.77
CN(CCOC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705543	1	37	-1.0	-42.84	314.98	4.08	-38.76
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(CC#N)C1	REAL250004705544	0	37	-1.0	-45.25	312.26	5.72	-39.53
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(CC#N)C1	REAL250004705544	1	37	-1.0	-45.28	312.31	5.74	-39.54
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CC#N)C1	REAL250004705545	0	34	-1.0	-47.03	286.98	4.85	-42.18
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CC#N)C1	REAL250004705545	1	34	-1.0	-47.05	286.92	4.83	-42.22
CCCC(C)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705546	0	44	-1.0	-40.67	345.73	7.33	-33.34
CCCC(C)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705546	1	44	-1.0	-40.71	345.78	7.34	-33.37
CCCC(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705547	0	41	-1.0	-41.35	330.30	6.46	-34.89
CCCC(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705547	1	41	-1.0	-41.38	330.36	6.49	-34.89
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCSCC1	REAL250004705548	0	37	-1.0	-41.69	299.28	5.43	-36.26
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCSCC1	REAL250004705548	1	37	-1.0	-41.69	299.35	5.47	-36.22
COC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705549	0	37	-1.0	-41.70	303.70	3.68	-38.02
COC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705549	1	37	-1.0	-41.74	303.76	3.69	-38.05
COC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705550	0	34	-1.0	-45.33	283.38	2.94	-42.39
COC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705550	1	34	-1.0	-45.34	283.32	2.92	-42.42
CC1=CC=C2CN(C3=NN=C(CC4=NN=N[N-]4)N3C)CC2=C1	REAL250004705551	0	37	-1.0	-43.84	307.58	6.42	-37.42
CC1=CC=C2CN(C3=NN=C(CC4=N[N-]N=N4)N3C)CC2=C1	REAL250004705551	1	37	-1.0	-43.84	307.53	6.40	-37.44
CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705552	0	40	-1.0	-43.51	310.74	4.70	-38.81
CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705552	1	40	-1.0	-43.49	310.80	4.73	-38.76
CCC=C1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705553	0	40	-1.0	-41.15	323.36	6.49	-34.66
CCC=C1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705553	1	40	-1.0	-41.13	323.42	6.50	-34.63
CCC=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705554	0	37	-1.0	-42.70	305.85	5.71	-36.99
CCC=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705554	1	37	-1.0	-42.71	305.79	5.68	-37.03
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CCO)CC1	REAL250004705555	0	40	-1.0	-43.67	323.18	2.61	-41.06
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CCO)CC1	REAL250004705555	1	40	-1.0	-43.65	323.24	2.63	-41.02
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CC(F)F)C1	REAL250004705556	0	36	-1.0	-45.88	300.33	5.34	-40.54
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CC(F)F)C1	REAL250004705556	1	36	-1.0	-45.88	300.39	5.37	-40.51
C#CCN1C=C(NC2=NN=C(CCC3=NN=N[N-]3)N2C)C=N1	REAL250004705557	0	35	-1.0	-49.83	314.20	6.73	-43.10
C#CCN1C=C(NC2=NN=C(CCC3=N[N-]N=N3)N2C)C=N1	REAL250004705557	1	35	-1.0	-49.85	314.15	6.71	-43.14
C#CCN1C=C(NC2=NN=C(CC3=NN=N[N-]3)N2C)C=N1	REAL250004705558	0	32	-1.0	-51.71	293.70	5.98	-45.73
C#CCN1C=C(NC2=NN=C(CC3=N[N-]N=N3)N2C)C=N1	REAL250004705558	1	32	-1.0	-51.65	293.64	5.95	-45.70
CCN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CCOC1	REAL250004705559	0	40	-1.0	-41.31	305.90	3.91	-37.40
CCN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CCOC1	REAL250004705559	1	40	-1.0	-41.34	305.95	3.92	-37.42
CCN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CCOC1	REAL250004705560	0	37	-1.0	-44.79	285.42	3.17	-41.62
CCN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CCOC1	REAL250004705560	1	37	-1.0	-44.76	285.37	3.14	-41.62
C=CC1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705561	0	40	-1.0	-41.08	320.50	6.64	-34.44
C=CC1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705561	1	40	-1.0	-41.09	320.56	6.66	-34.43
C=CC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705562	0	37	-1.0	-42.89	299.08	5.87	-37.02
C=CC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705562	1	37	-1.0	-42.91	299.03	5.85	-37.06
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC(=O)NC2(CC2)C1	REAL250004705563	0	35	-1.0	-43.61	295.43	2.11	-41.50
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC(=O)NC2(CC2)C1	REAL250004705563	1	35	-1.0	-43.58	295.37	2.08	-41.50
CC1N(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCC1(F)F	REAL250004705564	0	36	-1.0	-40.95	302.47	5.32	-35.63
CC1N(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCC1(F)F	REAL250004705564	1	36	-1.0	-41.00	302.53	5.34	-35.66
CC1N(C2=NN=C(CC3=N[N-]N=N3)N2C)CCC1(F)F	REAL250004705565	0	33	-1.0	-44.32	276.90	4.46	-39.86
CC1N(C2=NN=C(CC3=NN=N[N-]3)N2C)CCC1(F)F	REAL250004705565	1	33	-1.0	-44.33	276.96	4.48	-39.85
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC2(CCC2)C1	REAL250004705566	0	40	-1.0	-42.17	317.26	6.36	-35.81
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC2(CCC2)C1	REAL250004705566	1	40	-1.0	-42.17	317.31	6.38	-35.79
CCC1COCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705567	0	40	-1.0	-44.97	310.65	4.37	-40.60
CCC1COCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705567	1	40	-1.0	-44.96	310.70	4.40	-40.56
CC[C@H]1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCO1	REAL250004705568	0	40	-1.0	-41.50	321.00	4.64	-36.86
CC[C@H]1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCO1	REAL250004705568	1	40	-1.0	-41.50	321.06	4.66	-36.84
CC[C@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705569	0	37	-1.0	-43.33	298.57	3.85	-39.48
CC[C@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705569	1	37	-1.0	-43.31	298.51	3.82	-39.49
C[C@@H]1CSCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705570	0	37	-1.0	-39.75	312.58	4.64	-35.11
C[C@@H]1CSCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705570	1	37	-1.0	-39.76	312.64	4.65	-35.11
C[C@@H]1CSCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705571	0	34	-1.0	-41.52	290.88	3.86	-37.66
C[C@@H]1CSCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705571	1	34	-1.0	-41.49	290.82	3.84	-37.65
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(CO)CC1	REAL250004705572	0	40	-1.0	-44.03	315.27	2.36	-41.67
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(CO)CC1	REAL250004705572	1	40	-1.0	-44.02	315.33	2.39	-41.63
CN(CC1CCCO1)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705573	0	40	-1.0	-42.75	319.85	4.50	-38.25
CN(CC1CCCO1)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705573	1	40	-1.0	-42.76	319.91	4.52	-38.24
CN(CC1CCCO1)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705574	0	37	-1.0	-44.00	298.47	3.73	-40.27
CN(CC1CCCO1)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705574	1	37	-1.0	-43.94	298.41	3.71	-40.23
C#C[C@@]1(C)CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705575	0	38	-1.0	-42.29	316.12	5.66	-36.63
C#C[C@@]1(C)CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705575	1	38	-1.0	-42.27	316.18	5.67	-36.60
C#C[C@@]1(C)CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705576	0	35	-1.0	-45.13	293.11	4.88	-40.25
C#C[C@@]1(C)CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705576	1	35	-1.0	-45.13	293.06	4.85	-40.28
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2C[C@]2(C(F)F)C1	REAL250004705577	0	34	-1.0	-43.84	294.28	5.27	-38.57
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@]2(C(F)F)C1	REAL250004705577	1	34	-1.0	-43.84	294.34	5.30	-38.54
COC12CC(C1)CN(C1=NN=C(CC3=N[N-]N=N3)N1C)C2	REAL250004705578	0	38	-1.0	-41.97	307.39	4.23	-37.74
COC12CC(C1)CN(C1=NN=C(CC3=NN=N[N-]3)N1C)C2	REAL250004705578	1	38	-1.0	-41.95	307.45	4.26	-37.69
CCC1(F)CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705579	0	39	-1.0	-44.29	314.61	5.97	-38.32
CCC1(F)CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705579	1	39	-1.0	-44.32	314.67	5.98	-38.34
CCC1(F)CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705580	0	36	-1.0	-46.71	292.10	5.14	-41.57
CCC1(F)CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705580	1	36	-1.0	-46.76	292.16	5.17	-41.59
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC(F)(F)C2C1	REAL250004705581	0	34	-1.0	-42.79	282.83	5.11	-37.68
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC(F)(F)C2C1	REAL250004705581	1	34	-1.0	-42.85	282.89	5.14	-37.71
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC2(CCO2)C1	REAL250004705582	0	38	-1.0	-43.38	308.27	3.62	-39.76
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC2(CCO2)C1	REAL250004705582	1	38	-1.0	-43.40	308.32	3.65	-39.75
CCC1=CC=C(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)C=C1	REAL250004705583	0	39	-1.0	-47.36	328.88	8.10	-39.26
CCC1=CC=C(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)C=C1	REAL250004705583	1	39	-1.0	-47.37	328.83	8.07	-39.30
CN(C1=NN=C(CCC2=N[N-]N=N2)N1C)C1CC2(CC2)C1	REAL250004705584	0	40	-1.0	-41.66	324.18	6.88	-34.78
CN(C1=NN=C(CCC2=NN=N[N-]2)N1C)C1CC2(CC2)C1	REAL250004705584	1	40	-1.0	-41.67	324.24	6.89	-34.78
CN(C1=NN=C(CC2=NN=N[N-]2)N1C)C1CC2(CC2)C1	REAL250004705585	0	37	-1.0	-42.44	299.17	5.87	-36.57
CN(C1=NN=C(CC2=N[N-]N=N2)N1C)C1CC2(CC2)C1	REAL250004705585	1	37	-1.0	-42.40	299.11	5.84	-36.56
CO[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC[C@H]1C	REAL250004705586	0	40	-1.0	-44.85	319.00	4.40	-40.45
CO[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC[C@H]1C	REAL250004705586	1	40	-1.0	-44.87	319.06	4.42	-40.45
CC1CC(F)(F)CN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705587	0	36	-1.0	-40.01	301.07	5.29	-34.72
CC1CC(F)(F)CN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705587	1	36	-1.0	-40.01	301.12	5.31	-34.70
CC1CC(F)(F)CN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705588	0	33	-1.0	-41.30	280.62	4.53	-36.77
CC1CC(F)(F)CN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705588	1	33	-1.0	-41.30	280.68	4.56	-36.74
CCCCC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705589	0	42	-1.0	-43.39	330.29	5.59	-37.80
CCCCC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705589	1	42	-1.0	-43.40	330.34	5.61	-37.79
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC3CC2C1C3	REAL250004705590	0	38	-1.0	-43.25	298.12	6.31	-36.94
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC3CC2C1C3	REAL250004705590	1	38	-1.0	-43.26	298.07	6.28	-36.98
CC1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CC1(F)F	REAL250004705591	0	36	-1.0	-40.04	304.54	5.31	-34.73
CC1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CC1(F)F	REAL250004705591	1	36	-1.0	-40.07	304.60	5.33	-34.74
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC1(F)F	REAL250004705592	0	33	-1.0	-41.74	283.03	4.53	-37.21
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC1(F)F	REAL250004705592	1	33	-1.0	-41.77	283.09	4.55	-37.22
C=C1CC(N(C)C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705593	0	37	-1.0	-41.74	305.45	6.01	-35.73
C=C1CC(N(C)C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705593	1	37	-1.0	-41.75	305.51	6.02	-35.73
C=C1CC(N(C)C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705594	0	34	-1.0	-45.08	284.97	5.27	-39.81
C=C1CC(N(C)C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705594	1	34	-1.0	-45.13	284.89	5.25	-39.88
CCO[C@@H]1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705595	0	40	-1.0	-41.54	322.47	4.59	-36.95
CCO[C@@H]1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705595	1	40	-1.0	-41.54	322.53	4.60	-36.94
CCO[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705596	0	37	-1.0	-45.41	303.00	3.77	-41.64
CCO[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705596	1	37	-1.0	-45.39	302.94	3.75	-41.64
CC(C1CCCO1)N(C)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705597	0	40	-1.0	-47.05	306.75	4.43	-42.62
CC(C1CCCO1)N(C)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705597	1	40	-1.0	-47.02	306.81	4.45	-42.57
C[C@@H]1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705598	0	36	-1.0	-41.77	288.42	5.12	-36.65
C[C@@H]1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705598	1	36	-1.0	-41.75	288.47	5.14	-36.61
CO[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CC[C@H]1F	REAL250004705599	0	37	-1.0	-44.30	302.62	3.74	-40.56
CO[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CC[C@H]1F	REAL250004705599	1	37	-1.0	-44.32	302.68	3.77	-40.55
CNC(=O)[C@H]1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705600	0	37	-1.0	-56.02	305.72	2.37	-53.65
CNC(=O)[C@H]1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705600	1	37	-1.0	-55.98	305.66	2.35	-53.63
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC[C@@H]2CC[C@@]21C	REAL250004705601	0	40	-1.0	-40.95	314.86	5.93	-35.02
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC[C@@H]2CC[C@@]21C	REAL250004705601	1	40	-1.0	-40.91	314.92	5.95	-34.96
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@@H]2CC[C@@]21C	REAL250004705602	0	37	-1.0	-44.97	295.21	5.39	-39.58
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@@H]2CC[C@@]21C	REAL250004705602	1	37	-1.0	-44.97	295.15	5.36	-39.61
C[C@H]1CSCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705603	0	37	-1.0	-39.79	311.35	4.59	-35.20
C[C@H]1CSCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705603	1	37	-1.0	-39.81	311.40	4.60	-35.21
C[C@H]1CSCCN1C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705604	0	34	-1.0	-41.79	290.12	3.85	-37.94
C[C@H]1CSCCN1C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705604	1	34	-1.0	-41.77	290.07	3.82	-37.95
C#CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705605	0	34	-1.0	-41.49	297.06	5.23	-36.26
C#CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705605	1	34	-1.0	-41.51	297.11	5.25	-36.26
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1C(F)(F)C2	REAL250004705606	0	34	-1.0	-51.32	276.78	3.86	-47.46
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1C(F)(F)C2	REAL250004705606	1	34	-1.0	-51.33	276.84	3.88	-47.45
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C(N)=O)CC1	REAL250004705607	0	37	-1.0	-46.65	308.42	1.36	-45.29
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C(N)=O)CC1	REAL250004705607	1	37	-1.0	-46.64	308.48	1.39	-45.25
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)(CO)CC1	REAL250004705608	0	37	-1.0	-48.28	302.59	2.09	-46.19
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(CO)CC1	REAL250004705608	1	37	-1.0	-48.30	302.65	2.11	-46.19
CO[C@@H]1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705609	0	40	-1.0	-41.98	325.22	4.43	-37.55
CO[C@@H]1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705609	1	40	-1.0	-41.96	325.27	4.44	-37.52
CO[C@@H]1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705610	0	37	-1.0	-45.15	304.16	3.68	-41.47
CO[C@@H]1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705610	1	37	-1.0	-45.14	304.11	3.66	-41.48
CC[C@@H]1CN(C2=NN=C(CCC3=N[N-]N=N3)N2C)CCO1	REAL250004705611	0	40	-1.0	-41.46	320.09	4.63	-36.83
CC[C@@H]1CN(C2=NN=C(CCC3=NN=N[N-]3)N2C)CCO1	REAL250004705611	1	40	-1.0	-41.44	320.15	4.64	-36.80
CC[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705612	0	37	-1.0	-42.29	306.04	3.67	-38.62
CC[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705612	1	37	-1.0	-42.28	305.99	3.65	-38.63
CO[C@H]1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2C)C1	REAL250004705613	0	40	-1.0	-42.80	319.50	4.50	-38.30
CO[C@H]1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2C)C1	REAL250004705613	1	40	-1.0	-42.78	319.56	4.51	-38.27
CO[C@H]1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2C)C1	REAL250004705614	0	37	-1.0	-43.05	305.75	3.51	-39.54
CO[C@H]1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2C)C1	REAL250004705614	1	37	-1.0	-43.05	305.70	3.48	-39.57
COC[C@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705615	0	38	-1.0	-43.21	308.33	1.77	-41.44
COC[C@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705615	1	38	-1.0	-43.24	308.38	1.79	-41.45
COC[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2C)CCO1	REAL250004705616	0	38	-1.0	-43.82	311.45	2.25	-41.57
COC[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2C)CCO1	REAL250004705616	1	38	-1.0	-43.82	311.51	2.28	-41.54
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC=CC1(C)C	REAL250004705617	0	37	-1.0	-40.46	301.77	5.09	-35.37
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC=CC1(C)C	REAL250004705617	1	37	-1.0	-40.50	301.82	5.10	-35.40
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CC1(C)C	REAL250004705618	0	34	-1.0	-42.58	282.50	3.61	-38.97
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CC1(C)C	REAL250004705618	1	34	-1.0	-42.57	282.44	3.59	-38.98
C[C@H]1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705619	0	36	-1.0	-40.94	287.87	4.45	-36.49
C[C@H]1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705619	1	36	-1.0	-40.94	287.92	4.46	-36.48
C[C@H]1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705620	0	36	-1.0	-40.94	287.87	4.45	-36.49
C[C@H]1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705620	1	36	-1.0	-40.94	287.92	4.46	-36.48
CCCN1C=CC(NC2=NN=C(CC3=NN=N[N-]3)N2C)=N1	REAL250004705621	0	36	-1.0	-46.58	309.24	7.22	-39.36
CCCN1C=CC(NC2=NN=C(CC3=N[N-]N=N3)N2C)=N1	REAL250004705621	1	36	-1.0	-46.58	309.18	7.19	-39.39
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@@H]2C[C@H]1[C@H]1C[C@H]12	REAL250004705622	0	38	-1.0	-43.08	300.13	5.55	-37.53
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@H]1[C@H]1C[C@H]12	REAL250004705622	1	38	-1.0	-43.14	300.19	5.56	-37.58
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@H]1[C@H]1C[C@H]12	REAL250004705623	0	35	-1.0	-45.62	280.00	4.81	-40.81
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2C[C@H]1[C@H]1C[C@H]12	REAL250004705623	1	35	-1.0	-45.64	279.94	4.78	-40.86
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCCOCC1	REAL250004705624	0	38	-1.0	-42.49	291.84	1.63	-40.86
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCCOCC1	REAL250004705624	1	38	-1.0	-42.53	291.90	1.65	-40.88
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CCC2(CC2)C1	REAL250004705625	0	38	-1.0	-42.27	311.61	6.19	-36.08
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CCC2(CC2)C1	REAL250004705625	1	38	-1.0	-42.26	311.56	6.16	-36.10
CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CCCCC21	REAL250004705626	0	40	-1.0	-44.50	312.29	6.11	-38.39
CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CCCCC21	REAL250004705626	1	40	-1.0	-44.51	312.23	6.09	-38.42
CCC(O)CN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705627	0	42	-1.0	-43.32	335.03	3.30	-40.02
CCC(O)CN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705627	1	42	-1.0	-43.31	335.09	3.31	-40.00
CCC(O)CN(CC)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705628	0	39	-1.0	-47.91	314.52	2.56	-45.35
CCC(O)CN(CC)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705628	1	39	-1.0	-47.92	314.47	2.54	-45.38
CCN(CCCCO)C1=NN=C(CCC2=N[N-]N=N2)N1C	REAL250004705629	0	42	-1.0	-44.29	333.51	2.19	-42.10
CCN(CCCCO)C1=NN=C(CCC2=NN=N[N-]2)N1C	REAL250004705629	1	42	-1.0	-44.25	333.56	2.21	-42.04
CCN(CCCCO)C1=NN=C(CC2=NN=N[N-]2)N1C	REAL250004705630	0	39	-1.0	-47.06	313.01	1.48	-45.58
CCN(CCCCO)C1=NN=C(CC2=N[N-]N=N2)N1C	REAL250004705630	1	39	-1.0	-47.07	312.94	1.44	-45.63
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC(=O)N(C)[C@@H]2C[C@@H]21	REAL250004705631	0	35	-1.0	-43.51	299.68	3.32	-40.19
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC(=O)N(C)[C@@H]2C[C@@H]21	REAL250004705631	1	35	-1.0	-43.51	299.62	3.30	-40.21
CN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CC(F)(C2)C1	REAL250004705632	0	37	-1.0	-40.18	306.32	6.29	-33.89
CN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CC(F)(C2)C1	REAL250004705632	1	37	-1.0	-40.12	306.38	6.31	-33.81
CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC(F)(C2)C1	REAL250004705633	0	34	-1.0	-41.31	284.89	5.53	-35.78
CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC(F)(C2)C1	REAL250004705633	1	34	-1.0	-41.27	284.83	5.51	-35.76
CN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004705634	0	35	-1.0	-44.36	284.35	2.86	-41.50
CN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004705634	1	35	-1.0	-44.37	284.41	2.87	-41.50
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004705635	0	32	-1.0	-48.03	258.21	1.50	-46.53
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004705635	1	32	-1.0	-48.03	258.16	1.48	-46.55
CN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2OCCO[C@H]2C1	REAL250004705636	0	36	-1.0	-46.16	286.74	2.14	-44.02
CN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2OCCO[C@H]2C1	REAL250004705636	1	36	-1.0	-46.16	286.80	2.16	-44.00
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCSCC1	REAL250004705637	0	35	-1.0	-40.32	307.73	5.70	-34.62
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCSCC1	REAL250004705637	1	35	-1.0	-40.32	307.67	5.67	-34.65
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(CC)C(C)C	REAL250004705638	0	42	-1.0	-40.36	332.85	5.85	-34.51
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(CC)C(C)C	REAL250004705638	1	42	-1.0	-40.34	332.91	5.87	-34.47
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)C(C)C	REAL250004705639	0	39	-1.0	-43.40	317.29	5.90	-37.50
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)C(C)C	REAL250004705639	1	39	-1.0	-43.37	317.23	5.88	-37.49
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)C1C	REAL250004705640	0	40	-1.0	-42.71	323.06	5.54	-37.17
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)C1C	REAL250004705640	1	40	-1.0	-42.70	323.00	5.51	-37.19
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCCC21	REAL250004705641	0	38	-1.0	-43.33	300.18	4.73	-38.60
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCCC21	REAL250004705641	1	38	-1.0	-43.35	300.13	4.72	-38.63
C#CC(C)N(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC=C	REAL250004705642	0	38	-1.0	-38.49	324.59	6.51	-31.98
C#CC(C)N(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC=C	REAL250004705642	1	38	-1.0	-38.51	324.65	6.52	-31.99
C#CC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CC=C	REAL250004705643	0	35	-1.0	-41.38	303.74	5.79	-35.59
C#CC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CC=C	REAL250004705643	1	35	-1.0	-41.40	303.68	5.76	-35.64
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)C1CCC1	REAL250004705644	0	40	-1.0	-39.67	330.97	6.67	-33.00
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)C1CCC1	REAL250004705644	1	40	-1.0	-39.62	331.03	6.68	-32.94
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCC1	REAL250004705645	0	37	-1.0	-41.96	310.64	5.91	-36.05
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCC1	REAL250004705645	1	37	-1.0	-41.98	310.58	5.89	-36.09
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=C(C)CC1	REAL250004705646	0	38	-1.0	-43.14	309.16	6.52	-36.62
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=C(C)CC1	REAL250004705646	1	38	-1.0	-43.12	309.10	6.50	-36.62
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CC1CC1	REAL250004705647	0	40	-1.0	-41.93	328.09	6.18	-35.75
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CC1CC1	REAL250004705647	1	40	-1.0	-41.94	328.04	6.15	-35.79
C#CCN(CC#CC)C1=NN=C(CC2=NN=N[N-]2)N1CC=C	REAL250004705648	0	37	-1.0	-42.91	332.74	7.12	-35.79
C#CCN(CC#CC)C1=NN=C(CC2=N[N-]N=N2)N1CC=C	REAL250004705648	1	37	-1.0	-42.93	332.59	7.10	-35.83
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCSC	REAL250004705649	0	37	-1.0	-42.93	328.51	5.87	-37.06
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCSC	REAL250004705649	1	37	-1.0	-42.94	328.46	5.84	-37.10
C=CCN(C1=NN=C(CC2=NN=N[N-]2)N1CC=C)C1CC1	REAL250004705650	0	38	-1.0	-43.69	316.99	6.11	-37.58
C=CCN(C1=NN=C(CC2=N[N-]N=N2)N1CC=C)C1CC1	REAL250004705650	1	38	-1.0	-43.72	316.94	6.08	-37.64
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCOC1	REAL250004705651	0	38	-1.0	-42.41	296.93	3.81	-38.60
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCOC1	REAL250004705651	1	38	-1.0	-42.40	296.88	3.79	-38.61
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C(C)CC#N	REAL250004705652	0	37	-1.0	-46.14	316.00	5.90	-40.24
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C(C)CC#N	REAL250004705652	1	37	-1.0	-46.11	315.95	5.88	-40.23
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004705653	0	38	-1.0	-39.26	320.19	6.77	-32.49
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004705653	1	38	-1.0	-39.20	320.13	6.76	-32.44
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004705654	0	35	-1.0	-42.95	288.91	4.91	-38.04
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004705654	1	35	-1.0	-42.95	288.85	4.88	-38.07
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1C	REAL250004705655	0	38	-1.0	-44.75	311.12	3.73	-41.02
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1C	REAL250004705655	1	38	-1.0	-44.77	311.05	3.70	-41.07
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CC(C)C	REAL250004705656	0	42	-1.0	-44.00	334.55	6.36	-37.64
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CC(C)C	REAL250004705656	1	42	-1.0	-43.99	334.50	6.33	-37.66
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C(C)CCC	REAL250004705657	0	42	-1.0	-40.89	323.11	7.02	-33.87
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C(C)CCC	REAL250004705657	1	42	-1.0	-40.90	323.07	7.01	-33.89
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC=C(C)C1	REAL250004705658	0	38	-1.0	-43.91	309.69	5.57	-38.34
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC=C(C)C1	REAL250004705658	1	38	-1.0	-43.85	309.63	5.54	-38.31
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CCC)CCC	REAL250004705659	0	42	-1.0	-41.65	338.62	6.62	-35.03
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CCC)CCC	REAL250004705659	1	42	-1.0	-41.66	338.58	6.60	-35.06
C=CCN(CC=C)C1=NN=C(CC2=NN=N[N-]2)N1CC=C	REAL250004705660	0	38	-1.0	-41.78	331.77	6.38	-35.40
C=CCN(CC=C)C1=NN=C(CC2=N[N-]N=N2)N1CC=C	REAL250004705660	1	38	-1.0	-41.79	331.71	6.35	-35.44
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CCCC	REAL250004705661	0	42	-1.0	-43.54	337.38	6.35	-37.19
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CCCC	REAL250004705661	1	42	-1.0	-43.55	337.33	6.33	-37.22
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CC(=C)C	REAL250004705662	0	40	-1.0	-43.57	327.58	5.93	-37.64
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CC(=C)C	REAL250004705662	1	40	-1.0	-43.58	327.52	5.90	-37.68
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)CC1C	REAL250004705663	0	40	-1.0	-43.24	329.98	6.61	-36.63
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)CC1C	REAL250004705663	1	40	-1.0	-43.25	329.92	6.59	-36.66
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC1C2	REAL250004705664	0	38	-1.0	-43.40	295.21	5.31	-38.09
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC1C2	REAL250004705664	1	38	-1.0	-43.37	295.16	5.30	-38.07
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1CC	REAL250004705665	0	40	-1.0	-46.16	311.22	6.08	-40.08
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1CC	REAL250004705665	1	40	-1.0	-46.16	311.16	6.06	-40.10
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CC1CC1	REAL250004705666	0	40	-1.0	-41.93	328.09	6.18	-35.75
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CC1CC1	REAL250004705666	1	40	-1.0	-41.94	328.04	6.15	-35.79
C#CCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1CC=C	REAL250004705667	0	38	-1.0	-40.57	324.07	6.54	-34.03
C#CCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1CC=C	REAL250004705667	1	38	-1.0	-40.55	324.13	6.56	-33.99
C#CCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC=C	REAL250004705668	0	35	-1.0	-41.95	305.95	6.08	-35.87
C#CCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC=C	REAL250004705668	1	35	-1.0	-41.93	305.90	6.06	-35.87
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004705669	0	39	-1.0	-38.91	326.97	6.19	-32.72
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004705669	1	39	-1.0	-38.88	327.03	6.21	-32.67
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004705670	0	36	-1.0	-41.98	305.28	5.42	-36.56
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004705670	1	36	-1.0	-42.01	305.22	5.39	-36.62
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(CC)CCC	REAL250004705671	0	42	-1.0	-41.16	332.23	6.02	-35.14
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(CC)CCC	REAL250004705671	1	42	-1.0	-41.10	332.29	6.04	-35.06
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CCC	REAL250004705672	0	39	-1.0	-43.68	315.89	5.57	-38.11
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CCC	REAL250004705672	1	39	-1.0	-43.68	315.83	5.55	-38.13
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(F)C1	REAL250004705673	0	34	-1.0	-46.81	290.11	5.55	-41.26
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)(F)C1	REAL250004705673	1	34	-1.0	-46.81	290.05	5.54	-41.27
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C)C1	REAL250004705674	0	38	-1.0	-42.34	304.78	3.78	-38.56
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C)C1	REAL250004705674	1	38	-1.0	-42.35	304.72	3.76	-38.59
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004705675	0	40	-1.0	-39.89	336.86	6.96	-32.93
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004705675	1	40	-1.0	-39.83	336.92	6.98	-32.85
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004705676	0	37	-1.0	-40.99	315.27	6.19	-34.80
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C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCOC	REAL250004705682	0	40	-1.0	-42.12	338.95	4.49	-37.63
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCOC	REAL250004705682	1	40	-1.0	-42.14	338.89	4.46	-37.68
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC(C)C	REAL250004705683	0	42	-1.0	-40.16	335.48	7.18	-32.98
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC(C)C	REAL250004705683	1	42	-1.0	-40.17	335.54	7.20	-32.97
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)C	REAL250004705684	0	39	-1.0	-41.83	324.89	6.48	-35.35
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)C	REAL250004705684	1	39	-1.0	-41.80	324.83	6.45	-35.35
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004705685	0	39	-1.0	-38.91	326.97	6.19	-32.72
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004705685	1	39	-1.0	-38.88	327.03	6.21	-32.67
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004705686	0	36	-1.0	-41.98	305.28	5.42	-36.56
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004705686	1	36	-1.0	-42.01	305.22	5.39	-36.62
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C#CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC=C	REAL250004705687	1	35	-1.0	-40.04	301.68	6.04	-34.00
C#CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC=C	REAL250004705688	0	32	-1.0	-41.44	291.07	5.17	-36.27
C#CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC=C	REAL250004705688	1	32	-1.0	-41.43	291.01	5.15	-36.28
C=CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC=C	REAL250004705689	0	37	-1.0	-40.27	307.53	6.08	-34.19
C=CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC=C	REAL250004705689	1	37	-1.0	-40.29	307.47	6.06	-34.23
C=CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC=C	REAL250004705690	0	34	-1.0	-41.85	297.05	5.22	-36.63
C=CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC=C	REAL250004705690	1	34	-1.0	-41.82	296.99	5.20	-36.62
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(F)C1	REAL250004705691	0	37	-1.0	-46.47	308.54	5.98	-40.49
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(F)C1	REAL250004705691	1	37	-1.0	-46.47	308.48	5.95	-40.52
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004705692	0	37	-1.0	-41.79	299.53	5.90	-35.89
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004705692	1	37	-1.0	-41.81	299.58	5.91	-35.90
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004705693	0	34	-1.0	-43.92	280.15	5.17	-38.75
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004705693	1	34	-1.0	-43.87	280.09	5.14	-38.73
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C)C1	REAL250004705694	0	40	-1.0	-42.51	328.33	6.56	-35.95
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C)C1	REAL250004705694	1	40	-1.0	-42.52	328.27	6.53	-35.99
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004705695	0	38	-1.0	-41.00	319.77	4.29	-36.71
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004705695	1	38	-1.0	-40.99	319.83	4.31	-36.68
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004705696	0	35	-1.0	-42.06	297.63	3.74	-38.32
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004705696	1	35	-1.0	-42.10	297.57	3.71	-38.39
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCCC	REAL250004705697	0	42	-1.0	-38.83	348.47	6.97	-31.86
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCCC	REAL250004705697	1	42	-1.0	-38.86	348.52	6.99	-31.87
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCC	REAL250004705698	0	39	-1.0	-41.83	326.78	6.20	-35.63
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCC	REAL250004705698	1	39	-1.0	-41.80	326.72	6.17	-35.63
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)CC1	REAL250004705699	0	40	-1.0	-41.34	323.72	6.83	-34.51
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)CC1	REAL250004705699	1	40	-1.0	-41.34	323.67	6.82	-34.52
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(=C)CC1	REAL250004705700	0	38	-1.0	-41.41	320.02	6.43	-34.98
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(=C)CC1	REAL250004705700	1	38	-1.0	-41.39	319.96	6.40	-34.99
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)C1	REAL250004705701	0	40	-1.0	-42.08	323.00	6.31	-35.77
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)C1	REAL250004705701	1	40	-1.0	-42.09	322.94	6.29	-35.80
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@H](OC)C1	REAL250004705702	0	38	-1.0	-45.59	310.97	4.16	-41.43
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@H](OC)C1	REAL250004705702	1	38	-1.0	-45.60	310.92	4.13	-41.47
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@@H](OC)C1	REAL250004705703	0	38	-1.0	-47.51	315.38	4.26	-43.25
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@@H](OC)C1	REAL250004705703	1	38	-1.0	-47.53	315.33	4.25	-43.28
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)C(C)C1	REAL250004705704	0	40	-1.0	-44.47	318.21	6.32	-38.15
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)C(C)C1	REAL250004705704	1	40	-1.0	-44.42	318.15	6.30	-38.12
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004705705	0	40	-1.0	-39.49	315.91	6.73	-32.76
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004705705	1	40	-1.0	-39.53	315.97	6.74	-32.79
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004705706	0	37	-1.0	-43.95	304.46	5.98	-37.97
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004705706	1	37	-1.0	-43.94	304.40	5.97	-37.97
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C#N)CC1	REAL250004705707	0	38	-1.0	-42.64	323.73	6.32	-36.32
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C#N)CC1	REAL250004705707	1	38	-1.0	-42.65	323.68	6.29	-36.36
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)C#N	REAL250004705708	0	37	-1.0	-44.65	322.97	6.14	-38.51
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)C#N	REAL250004705708	1	37	-1.0	-44.63	322.92	6.12	-38.51
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCNC(=O)C1	REAL250004705709	0	35	-1.0	-50.55	294.70	0.98	-49.57
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCNC(=O)C1	REAL250004705709	1	35	-1.0	-50.52	294.64	0.95	-49.57
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCOCC	REAL250004705710	0	40	-1.0	-42.39	339.10	4.72	-37.67
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCOCC	REAL250004705710	1	40	-1.0	-42.39	339.04	4.70	-37.69
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CC)C1	REAL250004705711	0	40	-1.0	-44.45	318.73	6.40	-38.05
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CC)C1	REAL250004705711	1	40	-1.0	-44.48	318.68	6.37	-38.11
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)(C)C	REAL250004705712	0	42	-1.0	-41.98	335.13	6.87	-35.11
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)(C)C	REAL250004705712	1	42	-1.0	-41.95	335.08	6.84	-35.11
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(=C)C1	REAL250004705713	0	38	-1.0	-43.14	318.64	6.55	-36.59
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(=C)C1	REAL250004705713	1	38	-1.0	-43.07	318.58	6.53	-36.54
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)CC	REAL250004705714	0	42	-1.0	-41.70	343.43	7.00	-34.70
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)CC	REAL250004705714	1	42	-1.0	-41.67	343.38	6.98	-34.69
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)C1	REAL250004705715	0	40	-1.0	-41.46	323.71	6.72	-34.74
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)C1	REAL250004705715	1	40	-1.0	-41.46	323.77	6.73	-34.73
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)C1	REAL250004705716	0	37	-1.0	-43.32	302.27	5.96	-37.36
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)C1	REAL250004705716	1	37	-1.0	-43.36	302.21	5.94	-37.42
C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCOC	REAL250004705717	0	40	-1.0	-40.78	335.87	4.41	-36.37
C=CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCOC	REAL250004705717	1	40	-1.0	-40.75	335.92	4.42	-36.33
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCOC	REAL250004705718	0	37	-1.0	-42.51	317.23	3.75	-38.76
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCOC	REAL250004705718	1	37	-1.0	-42.54	317.17	3.72	-38.82
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCCC1	REAL250004705719	0	40	-1.0	-44.13	314.53	6.30	-37.83
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCCC1	REAL250004705719	1	40	-1.0	-44.12	314.48	6.28	-37.84
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1=CC=CC=C1	REAL250004705720	0	37	-1.0	-47.59	320.62	8.12	-39.47
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1=CC=CC=C1	REAL250004705720	1	37	-1.0	-47.59	320.56	8.09	-39.50
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCOCC1	REAL250004705721	0	38	-1.0	-41.40	313.24	4.07	-37.33
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCOCC1	REAL250004705721	1	38	-1.0	-41.40	313.18	4.04	-37.36
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C=CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004705722	1	34	-1.0	-39.50	293.69	5.35	-34.15
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004705723	0	31	-1.0	-42.82	279.81	4.49	-38.33
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C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)(OC)C1	REAL250004705724	1	38	-1.0	-43.26	314.25	3.78	-39.48
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1(C)C	REAL250004705725	0	40	-1.0	-41.74	318.07	5.95	-35.79
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1(C)C	REAL250004705725	1	40	-1.0	-41.75	318.02	5.94	-35.81
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C)C1	REAL250004705726	0	38	-1.0	-42.34	304.78	3.78	-38.56
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C)C1	REAL250004705726	1	38	-1.0	-42.35	304.72	3.76	-38.59
C=CCN1C(CC2=NN=N[N-]2)=NN=C1NC1=NN(C)C=C1	REAL250004705727	0	34	-1.0	-46.58	300.83	7.04	-39.54
C=CCN1C(CC2=N[N-]N=N2)=NN=C1NC1=NN(C)C=C1	REAL250004705727	1	34	-1.0	-46.57	300.78	7.03	-39.54
C=CCN1C(CC2=NN=N[N-]2)=NN=C1NC1=CN(C)N=C1	REAL250004705728	0	34	-1.0	-48.85	301.09	6.07	-42.78
C=CCN1C(CC2=N[N-]N=N2)=NN=C1NC1=CN(C)N=C1	REAL250004705728	1	34	-1.0	-48.86	301.03	6.05	-42.81
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C(C)C1CC1	REAL250004705729	0	40	-1.0	-40.80	321.14	6.75	-34.05
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C(C)C1CC1	REAL250004705729	1	40	-1.0	-40.84	321.10	6.74	-34.10
C#CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC=C)CC1	REAL250004705730	0	39	-1.0	-40.80	330.15	7.13	-33.67
C#CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC=C)CC1	REAL250004705730	1	39	-1.0	-40.80	330.11	7.10	-33.70
C#CC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2CC=C)C1	REAL250004705731	0	39	-1.0	-42.24	334.01	7.04	-35.20
C#CC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2CC=C)C1	REAL250004705731	1	39	-1.0	-42.25	333.95	7.01	-35.24
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC2C1	REAL250004705732	0	38	-1.0	-42.91	309.29	6.48	-36.43
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC2C1	REAL250004705732	1	38	-1.0	-42.92	309.24	6.46	-36.46
C=CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)C(C)CC	REAL250004705733	0	42	-1.0	-43.75	339.88	5.49	-38.26
C=CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)C(C)CC	REAL250004705733	1	42	-1.0	-43.72	339.83	5.47	-38.25
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C#CC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705791	0	34	-1.0	-41.18	290.84	5.22	-35.96
C#CC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705791	1	34	-1.0	-41.20	290.79	5.20	-36.00
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCCCO	REAL250004705792	0	42	-1.0	-43.56	333.47	3.32	-40.24
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCCCO	REAL250004705792	1	42	-1.0	-43.58	333.53	3.33	-40.25
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)CCC1C	REAL250004705793	0	42	-1.0	-43.13	331.27	5.59	-37.54
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)CCC1C	REAL250004705793	1	42	-1.0	-43.14	331.21	5.56	-37.58
C=CCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705794	0	40	-1.0	-42.29	323.98	6.69	-35.60
C=CCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705794	1	40	-1.0	-42.27	323.91	6.68	-35.59
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2=CC=CC=C21	REAL250004705795	0	37	-1.0	-48.97	297.63	9.23	-39.74
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2=CC=CC=C21	REAL250004705795	1	37	-1.0	-48.96	297.58	9.21	-39.75
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1=CC=C(C)C=C1	REAL250004705796	0	39	-1.0	-47.53	328.52	8.21	-39.32
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1=CC=C(C)C=C1	REAL250004705796	1	39	-1.0	-47.49	328.47	8.19	-39.30
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1=CC=CC(C)=C1	REAL250004705797	0	39	-1.0	-47.48	325.14	8.07	-39.41
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1=CC=CC(C)=C1	REAL250004705797	1	39	-1.0	-47.49	325.08	8.05	-39.44
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)C1CCC1	REAL250004705798	0	39	-1.0	-40.64	317.53	6.03	-34.61
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)C1CCC1	REAL250004705798	1	39	-1.0	-40.66	317.59	6.04	-34.62
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCC1	REAL250004705799	0	36	-1.0	-42.41	288.73	5.40	-37.01
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCC1	REAL250004705799	1	36	-1.0	-42.39	288.67	5.37	-37.02
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC=C(C)CC1	REAL250004705800	0	40	-1.0	-41.05	319.76	5.80	-35.25
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC=C(C)CC1	REAL250004705800	1	40	-1.0	-41.06	319.82	5.81	-35.25
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=C(C)CC1	REAL250004705801	0	37	-1.0	-43.03	300.92	6.02	-37.01
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=C(C)CC1	REAL250004705801	1	37	-1.0	-43.00	300.86	6.00	-37.00
CCN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705802	0	42	-1.0	-40.41	336.45	6.37	-34.04
CCN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705802	1	42	-1.0	-40.40	336.51	6.39	-34.01
CCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705803	0	39	-1.0	-43.82	311.17	5.69	-38.13
CCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705803	1	39	-1.0	-43.79	311.10	5.67	-38.12
C#CCN(CC#CC)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705804	0	39	-1.0	-40.45	338.48	7.19	-33.26
C#CCN(CC#CC)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705804	1	39	-1.0	-40.45	338.54	7.21	-33.24
C#CCN(CC#CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705805	0	36	-1.0	-42.79	320.65	6.56	-36.23
C#CCN(CC#CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705805	1	36	-1.0	-42.82	320.61	6.53	-36.29
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)=C(C)C1	REAL250004705806	0	40	-1.0	-43.25	315.47	5.93	-37.32
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)=C(C)C1	REAL250004705806	1	40	-1.0	-43.23	315.42	5.90	-37.33
CCN(CC1CCC1)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705807	0	42	-1.0	-44.11	327.73	5.98	-38.13
CCN(CC1CCC1)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705807	1	42	-1.0	-44.11	327.66	5.95	-38.16
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCSC	REAL250004705808	0	39	-1.0	-41.34	332.86	5.97	-35.37
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCSC	REAL250004705808	1	39	-1.0	-41.33	332.92	5.99	-35.34
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCSC	REAL250004705809	0	36	-1.0	-42.59	315.62	5.32	-37.27
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCSC	REAL250004705809	1	36	-1.0	-42.58	315.56	5.30	-37.28
C=CCN(C1=NN=C(CCC2=N[N-]N=N2)N1CC)C1CC1	REAL250004705810	0	40	-1.0	-40.67	327.95	6.52	-34.15
C=CCN(C1=NN=C(CCC2=NN=N[N-]2)N1CC)C1CC1	REAL250004705810	1	40	-1.0	-40.68	328.01	6.53	-34.15
C=CCN(C1=NN=C(CC2=NN=N[N-]2)N1CC)C1CC1	REAL250004705811	0	37	-1.0	-43.00	296.38	6.39	-36.61
C=CCN(C1=NN=C(CC2=N[N-]N=N2)N1CC)C1CC1	REAL250004705811	1	37	-1.0	-43.01	296.32	6.38	-36.63
CCC1C(C)CCN1C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705812	0	42	-1.0	-42.78	326.75	5.52	-37.26
CCC1C(C)CCN1C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705812	1	42	-1.0	-42.80	326.69	5.50	-37.30
CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1C	REAL250004705813	0	42	-1.0	-44.88	321.76	6.48	-38.40
CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)C1C	REAL250004705813	1	42	-1.0	-44.84	321.71	6.45	-38.39
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCSC	REAL250004705814	0	39	-1.0	-41.86	337.06	6.08	-35.78
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCSC	REAL250004705814	1	39	-1.0	-41.92	337.12	6.11	-35.81
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)C1CCOC1	REAL250004705815	0	40	-1.0	-40.76	315.76	4.04	-36.72
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)C1CCOC1	REAL250004705815	1	40	-1.0	-40.73	315.82	4.06	-36.67
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCOC1	REAL250004705816	0	37	-1.0	-43.46	292.53	3.28	-40.18
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCOC1	REAL250004705816	1	37	-1.0	-43.43	292.47	3.25	-40.18
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)C(C)CC#N	REAL250004705817	0	39	-1.0	-44.66	321.16	5.96	-38.70
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)C(C)CC#N	REAL250004705817	1	39	-1.0	-44.68	321.22	5.97	-38.71
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C(C)CC#N	REAL250004705818	0	36	-1.0	-46.68	303.63	5.33	-41.35
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C(C)CC#N	REAL250004705818	1	36	-1.0	-46.70	303.57	5.31	-41.39
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCNC(=O)CC1	REAL250004705819	0	37	-1.0	-41.90	293.47	2.34	-39.56
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCNC(=O)CC1	REAL250004705819	1	37	-1.0	-41.90	293.41	2.33	-39.57
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004705820	0	37	-1.0	-39.87	307.36	6.22	-33.65
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004705820	1	37	-1.0	-39.89	307.41	6.23	-33.66
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004705821	0	34	-1.0	-42.91	281.87	5.50	-37.41
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004705821	1	34	-1.0	-42.89	281.81	5.48	-37.41
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOCC1C	REAL250004705822	0	40	-1.0	-41.31	316.71	3.67	-37.64
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOCC1C	REAL250004705822	1	40	-1.0	-41.30	316.77	3.69	-37.61
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1C	REAL250004705823	0	37	-1.0	-43.37	294.97	3.14	-40.23
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1C	REAL250004705823	1	37	-1.0	-43.37	294.91	3.11	-40.26
CCN1C(CC2=NN=N[N-]2)=NN=C1N(CC(C)C)C(C)C	REAL250004705824	0	44	-1.0	-43.85	331.37	5.29	-38.56
CCN1C(CC2=N[N-]N=N2)=NN=C1N(CC(C)C)C(C)C	REAL250004705824	1	44	-1.0	-43.90	331.32	5.26	-38.64
CCN(CC(C)C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705825	0	44	-1.0	-41.07	332.77	6.19	-34.88
CCN(CC(C)C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705825	1	44	-1.0	-41.09	332.83	6.21	-34.88
CCN(CC(C)C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705826	0	41	-1.0	-43.90	321.04	5.63	-38.27
CCN(CC(C)C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705826	1	41	-1.0	-43.87	320.98	5.59	-38.28
CCCC(C)N(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705827	0	44	-1.0	-39.42	342.81	7.14	-32.28
CCCC(C)N(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705827	1	44	-1.0	-39.44	342.87	7.16	-32.28
CCCC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705828	0	41	-1.0	-41.49	325.30	6.51	-34.98
CCCC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705828	1	41	-1.0	-41.44	325.24	6.49	-34.95
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC=C(C)C1	REAL250004705829	0	40	-1.0	-40.09	321.01	6.53	-33.56
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC=C(C)C1	REAL250004705829	1	40	-1.0	-40.06	321.07	6.55	-33.51
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC=C(C)C1	REAL250004705830	0	37	-1.0	-42.43	299.51	5.76	-36.67
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC=C(C)C1	REAL250004705830	1	37	-1.0	-42.38	299.45	5.74	-36.64
CCCN(CCC)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705831	0	44	-1.0	-41.03	342.27	6.20	-34.83
CCCN(CCC)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705831	1	44	-1.0	-41.02	342.33	6.22	-34.80
CCCN(CCC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705832	0	41	-1.0	-43.05	333.78	6.20	-36.85
CCCN(CCC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705832	1	41	-1.0	-43.06	333.72	6.18	-36.88
C=CCN(CC=C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705833	0	40	-1.0	-40.00	334.86	6.55	-33.45
C=CCN(CC=C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705833	1	40	-1.0	-39.99	334.91	6.57	-33.42
C=CCN(CC=C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705834	0	37	-1.0	-41.50	317.20	5.77	-35.73
C=CCN(CC=C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705834	1	37	-1.0	-41.49	317.14	5.74	-35.75
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCCCC1	REAL250004705835	0	42	-1.0	-41.82	310.81	7.46	-34.36
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCCCC1	REAL250004705835	1	42	-1.0	-41.83	310.74	7.45	-34.38
CCCCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705836	0	44	-1.0	-41.05	334.67	6.06	-34.99
CCCCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705836	1	44	-1.0	-41.09	334.72	6.07	-35.02
CCCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705837	0	41	-1.0	-43.61	323.20	5.52	-38.09
CCCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705837	1	41	-1.0	-43.65	323.14	5.50	-38.15
CCCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705838	0	42	-1.0	-43.85	332.66	6.43	-37.42
CCCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705838	1	42	-1.0	-43.82	332.60	6.41	-37.41
C=C(C)CN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705839	0	42	-1.0	-40.57	325.93	5.72	-34.85
C=C(C)CN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705839	1	42	-1.0	-40.56	325.98	5.74	-34.82
C=C(C)CN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705840	0	39	-1.0	-43.38	313.53	5.16	-38.22
C=C(C)CN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705840	1	39	-1.0	-43.35	313.48	5.13	-38.22
CCN(CCC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705841	0	42	-1.0	-42.77	335.18	6.40	-36.37
CCN(CCC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705841	1	42	-1.0	-42.73	335.12	6.37	-36.36
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1=NOC=C1	REAL250004705842	0	35	-1.0	-45.86	306.03	4.35	-41.51
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1=NOC=C1	REAL250004705842	1	35	-1.0	-45.86	305.97	4.32	-41.54
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC(C)CC1C	REAL250004705843	0	42	-1.0	-40.44	333.39	6.61	-33.83
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC(C)CC1C	REAL250004705843	1	42	-1.0	-40.40	333.46	6.63	-33.77
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)CC1C	REAL250004705844	0	39	-1.0	-42.83	316.23	6.01	-36.82
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)CC1C	REAL250004705844	1	39	-1.0	-42.80	316.18	5.98	-36.82
C=CCN(CCOC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705845	0	40	-1.0	-42.29	332.93	4.33	-37.96
C=CCN(CCOC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705845	1	40	-1.0	-42.31	332.86	4.31	-38.00
CCC(C)CN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705846	0	44	-1.0	-45.49	341.92	6.16	-39.33
CCC(C)CN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705846	1	44	-1.0	-45.47	341.87	6.13	-39.34
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CCC1C2	REAL250004705847	0	40	-1.0	-42.06	310.56	5.51	-36.55
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CCC1C2	REAL250004705847	1	40	-1.0	-42.03	310.62	5.52	-36.51
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC1C2	REAL250004705848	0	37	-1.0	-45.64	285.60	4.81	-40.83
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC1C2	REAL250004705848	1	37	-1.0	-45.65	285.53	4.78	-40.87
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2=CC=CC=C2C1	REAL250004705849	0	37	-1.0	-44.45	303.86	6.76	-37.69
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2=CC=CC=C2C1	REAL250004705849	1	37	-1.0	-44.44	303.80	6.73	-37.71
CCC1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705850	0	42	-1.0	-41.75	321.95	6.15	-35.60
CCC1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705850	1	42	-1.0	-41.69	322.01	6.16	-35.53
CCC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705851	0	39	-1.0	-43.10	294.76	5.39	-37.71
CCC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705851	1	39	-1.0	-43.07	294.71	5.38	-37.69
CCN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705852	0	42	-1.0	-40.41	336.45	6.37	-34.04
CCN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705852	1	42	-1.0	-40.40	336.51	6.39	-34.01
CCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705853	0	39	-1.0	-43.82	311.17	5.69	-38.13
CCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705853	1	39	-1.0	-43.79	311.10	5.67	-38.12
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCSCC1C	REAL250004705854	0	37	-1.0	-41.79	308.68	4.78	-37.01
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCSCC1C	REAL250004705854	1	37	-1.0	-41.78	308.62	4.76	-37.02
C#CCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705855	0	37	-1.0	-40.21	310.62	5.98	-34.23
C#CCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705855	1	37	-1.0	-40.26	310.69	5.99	-34.27
C#CCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705856	0	34	-1.0	-41.71	293.13	5.52	-36.19
C#CCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705856	1	34	-1.0	-41.72	293.08	5.50	-36.22
CCOCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705857	0	42	-1.0	-42.43	332.92	4.54	-37.89
CCOCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705857	1	42	-1.0	-42.40	332.98	4.57	-37.83
CCN(C1=NN=C(CC2=NN=N[N-]2)N1CC)C1CCCC1	REAL250004705858	0	42	-1.0	-45.23	323.64	5.61	-39.62
CCN(C1=NN=C(CC2=N[N-]N=N2)N1CC)C1CCCC1	REAL250004705858	1	42	-1.0	-45.21	323.59	5.58	-39.63
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C2CC2)C1	REAL250004705859	0	40	-1.0	-44.30	316.74	6.94	-37.36
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C2CC2)C1	REAL250004705859	1	40	-1.0	-44.26	316.69	6.91	-37.35
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(CC)C1	REAL250004705860	0	42	-1.0	-42.82	325.38	6.39	-36.43
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(CC)C1	REAL250004705860	1	42	-1.0	-42.82	325.32	6.37	-36.45
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H](C)O[C@@H](C)C1	REAL250004705861	0	40	-1.0	-42.25	327.95	4.47	-37.78
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H](C)O[C@@H](C)C1	REAL250004705861	1	40	-1.0	-42.28	327.89	4.45	-37.83
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC2(CC2)C1	REAL250004705862	0	40	-1.0	-42.09	326.09	6.70	-35.39
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC2(CC2)C1	REAL250004705862	1	40	-1.0	-42.07	326.03	6.68	-35.39
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(COC)C1	REAL250004705863	0	40	-1.0	-43.05	325.80	4.17	-38.88
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(COC)C1	REAL250004705863	1	40	-1.0	-43.02	325.86	4.20	-38.82
C=CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)CC1	REAL250004705864	0	40	-1.0	-41.98	323.13	6.73	-35.25
C=CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)CC1	REAL250004705864	1	40	-1.0	-41.98	323.07	6.71	-35.27
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705865	0	38	-1.0	-39.66	313.89	5.63	-34.03
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705865	1	38	-1.0	-39.65	313.95	5.64	-34.01
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705866	0	35	-1.0	-41.65	292.38	4.87	-36.78
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705866	1	35	-1.0	-41.65	292.33	4.84	-36.81
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CCCO1	REAL250004705867	0	40	-1.0	-43.03	313.56	4.65	-38.38
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CCCO1	REAL250004705867	1	40	-1.0	-43.07	313.63	4.65	-38.42
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)(F)CC1	REAL250004705868	0	36	-1.0	-42.71	300.86	5.69	-37.02
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(F)CC1	REAL250004705868	1	36	-1.0	-42.70	300.91	5.72	-36.98
CCCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705869	0	41	-1.0	-41.08	313.17	5.28	-35.80
CCCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705869	1	41	-1.0	-41.11	313.22	5.29	-35.82
CCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705870	0	38	-1.0	-43.74	301.70	4.74	-39.00
CCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705870	1	38	-1.0	-43.74	301.64	4.72	-39.02
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(F)(F)C1	REAL250004705871	0	36	-1.0	-42.66	303.17	5.69	-36.97
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(F)(F)C1	REAL250004705871	1	36	-1.0	-42.67	303.22	5.70	-36.97
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(F)C1	REAL250004705872	0	33	-1.0	-44.98	278.09	4.75	-40.23
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)(F)C1	REAL250004705872	1	33	-1.0	-44.99	278.03	4.72	-40.27
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)CC1	REAL250004705873	0	42	-1.0	-42.16	328.94	6.29	-35.87
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)CC1	REAL250004705873	1	42	-1.0	-42.13	328.88	6.27	-35.86
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCSC(C)C1	REAL250004705874	0	37	-1.0	-41.63	300.79	5.31	-36.32
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCSC(C)C1	REAL250004705874	1	37	-1.0	-41.62	300.73	5.28	-36.34
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1=CC=CO1	REAL250004705875	0	36	-1.0	-42.12	312.36	5.29	-36.83
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1=CC=CO1	REAL250004705875	1	36	-1.0	-42.17	312.30	5.27	-36.90
CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)CC1	REAL250004705876	0	42	-1.0	-42.86	329.31	6.93	-35.93
CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)CC1	REAL250004705876	1	42	-1.0	-42.86	329.26	6.90	-35.96
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C)(C)C1	REAL250004705877	0	42	-1.0	-43.93	316.41	6.31	-37.62
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C)(C)C1	REAL250004705877	1	42	-1.0	-43.93	316.36	6.29	-37.64
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705878	0	37	-1.0	-43.68	304.88	3.49	-40.19
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705878	1	37	-1.0	-43.66	304.82	3.47	-40.19
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOC(C)C1	REAL250004705879	0	40	-1.0	-40.63	324.67	4.60	-36.03
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOC(C)C1	REAL250004705879	1	40	-1.0	-40.65	324.73	4.62	-36.03
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C)C1	REAL250004705880	0	37	-1.0	-43.47	300.43	3.85	-39.62
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C)C1	REAL250004705880	1	37	-1.0	-43.44	300.37	3.83	-39.61
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004705881	0	39	-1.0	-39.37	323.58	6.43	-32.94
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004705881	1	39	-1.0	-39.43	323.64	6.45	-32.98
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004705882	0	36	-1.0	-42.01	304.38	5.69	-36.32
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004705882	1	36	-1.0	-42.03	304.33	5.66	-36.37
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCC(C)C	REAL250004705883	0	44	-1.0	-39.64	348.69	6.80	-32.84
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCC(C)C	REAL250004705883	1	44	-1.0	-39.65	348.75	6.82	-32.83
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC(C)C	REAL250004705884	0	41	-1.0	-41.76	318.18	6.39	-35.37
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC(C)C	REAL250004705884	1	41	-1.0	-41.77	318.12	6.38	-35.39
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC(C)(C)C	REAL250004705885	0	44	-1.0	-40.49	338.43	7.14	-33.35
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC(C)(C)C	REAL250004705885	1	44	-1.0	-40.49	338.48	7.15	-33.34
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)(C)C	REAL250004705886	0	41	-1.0	-41.56	325.08	6.37	-35.19
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)(C)C	REAL250004705886	1	41	-1.0	-41.60	325.02	6.35	-35.25
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004705887	0	39	-1.0	-39.37	323.58	6.43	-32.94
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004705887	1	39	-1.0	-39.43	323.64	6.45	-32.98
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004705888	0	36	-1.0	-42.01	304.38	5.69	-36.32
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004705888	1	36	-1.0	-42.03	304.33	5.66	-36.37
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCC1CC1	REAL250004705889	0	42	-1.0	-39.63	345.50	7.19	-32.44
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCC1CC1	REAL250004705889	1	42	-1.0	-39.66	345.56	7.20	-32.46
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC1CC1	REAL250004705890	0	39	-1.0	-41.51	324.13	6.42	-35.09
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC1CC1	REAL250004705890	1	39	-1.0	-41.54	324.07	6.39	-35.15
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCCOC	REAL250004705891	0	42	-1.0	-40.09	343.30	4.59	-35.50
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCCOC	REAL250004705891	1	42	-1.0	-40.13	343.36	4.61	-35.52
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCOC	REAL250004705892	0	39	-1.0	-42.04	326.06	3.94	-38.10
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCOC	REAL250004705892	1	39	-1.0	-42.03	326.00	3.91	-38.12
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC(C)C	REAL250004705893	0	41	-1.0	-39.56	329.89	6.39	-33.17
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC(C)C	REAL250004705893	1	41	-1.0	-39.57	329.94	6.41	-33.16
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)C	REAL250004705894	0	38	-1.0	-41.45	312.19	5.77	-35.68
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)C	REAL250004705894	1	38	-1.0	-41.44	312.13	5.74	-35.70
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705895	0	38	-1.0	-39.66	313.89	5.63	-34.03
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705895	1	38	-1.0	-39.65	313.95	5.64	-34.01
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705896	0	35	-1.0	-41.65	292.38	4.87	-36.78
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705896	1	35	-1.0	-41.65	292.33	4.84	-36.81
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CCCC1	REAL250004705897	0	42	-1.0	-42.40	336.02	6.81	-35.59
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CCCC1	REAL250004705897	1	42	-1.0	-42.38	335.96	6.78	-35.60
CCC1CN(C2=NN=C(CC3=NN=N[N-]3)N2CC)CCO1	REAL250004705898	0	40	-1.0	-42.25	327.51	4.56	-37.69
CCC1CN(C2=NN=C(CC3=N[N-]N=N3)N2CC)CCO1	REAL250004705898	1	40	-1.0	-42.22	327.45	4.53	-37.69
C#CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705899	0	34	-1.0	-39.51	295.55	5.28	-34.23
C#CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705899	1	34	-1.0	-39.50	295.61	5.30	-34.20
C=CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705900	0	36	-1.0	-39.59	301.32	5.31	-34.28
C=CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705900	1	36	-1.0	-39.58	301.38	5.33	-34.25
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C(C1)C2(C)C	REAL250004705901	0	40	-1.0	-43.89	309.54	6.43	-37.46
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C(C1)C2(C)C	REAL250004705901	1	40	-1.0	-43.90	309.48	6.41	-37.49
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)(F)C1	REAL250004705902	0	39	-1.0	-44.17	317.16	6.18	-37.99
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)(F)C1	REAL250004705902	1	39	-1.0	-44.22	317.21	6.19	-38.03
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(F)C1	REAL250004705903	0	36	-1.0	-47.16	295.72	5.42	-41.74
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(F)C1	REAL250004705903	1	36	-1.0	-47.17	295.67	5.40	-41.77
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C(N)=O)C1	REAL250004705904	0	37	-1.0	-49.27	296.42	1.29	-47.98
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C(N)=O)C1	REAL250004705904	1	37	-1.0	-49.29	296.37	1.27	-48.02
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004705905	0	36	-1.0	-41.34	287.88	5.34	-36.00
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004705905	1	36	-1.0	-41.31	287.93	5.35	-35.96
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC(C)C1	REAL250004705906	0	42	-1.0	-39.82	336.55	6.80	-33.02
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC(C)C1	REAL250004705906	1	42	-1.0	-39.78	336.61	6.82	-32.96
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C)C1	REAL250004705907	0	39	-1.0	-42.20	315.41	6.00	-36.20
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C)C1	REAL250004705907	1	39	-1.0	-42.17	315.36	5.97	-36.20
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004705908	0	37	-1.0	-40.63	306.95	3.74	-36.89
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004705908	1	37	-1.0	-40.65	307.00	3.75	-36.90
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004705909	0	34	-1.0	-42.63	285.53	2.98	-39.65
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004705909	1	34	-1.0	-42.67	285.48	2.95	-39.72
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)CC(C)C1	REAL250004705910	0	42	-1.0	-42.49	331.18	6.77	-35.72
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)CC(C)C1	REAL250004705910	1	42	-1.0	-42.43	331.12	6.75	-35.68
CCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705911	0	41	-1.0	-39.54	335.39	6.41	-33.13
CCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705911	1	41	-1.0	-39.55	335.44	6.42	-33.13
CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705912	0	38	-1.0	-41.47	313.88	5.65	-35.82
CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705912	1	38	-1.0	-41.43	313.83	5.62	-35.81
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)CC1	REAL250004705913	0	42	-1.0	-39.93	332.57	6.85	-33.08
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)CC1	REAL250004705913	1	42	-1.0	-39.89	332.63	6.86	-33.03
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)CC1	REAL250004705914	0	39	-1.0	-43.00	310.93	6.26	-36.74
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)CC1	REAL250004705914	1	39	-1.0	-42.98	310.88	6.24	-36.74
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(OC)C1	REAL250004705915	0	40	-1.0	-42.89	327.19	4.39	-38.50
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(OC)C1	REAL250004705915	1	40	-1.0	-42.93	327.13	4.37	-38.56
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCS(=O)CC1	REAL250004705916	0	35	-1.0	-46.39	303.59	2.67	-43.72
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCS(=O)CC1	REAL250004705916	1	35	-1.0	-46.44	303.53	2.65	-43.79
C=C1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2CC)CC1	REAL250004705917	0	40	-1.0	-39.55	328.64	6.63	-32.92
C=C1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2CC)CC1	REAL250004705917	1	40	-1.0	-39.59	328.70	6.65	-32.94
C=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)CC1	REAL250004705918	0	37	-1.0	-41.92	307.22	5.87	-36.05
C=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)CC1	REAL250004705918	1	37	-1.0	-41.94	307.16	5.85	-36.09
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C#N)C1	REAL250004705919	0	35	-1.0	-45.96	305.37	3.65	-42.31
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C#N)C1	REAL250004705919	1	35	-1.0	-45.93	305.31	3.62	-42.31
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)C1	REAL250004705920	0	42	-1.0	-41.14	327.61	6.30	-34.84
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)C1	REAL250004705920	1	42	-1.0	-41.12	327.67	6.32	-34.80
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)C1	REAL250004705921	0	39	-1.0	-42.69	310.18	5.75	-36.94
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)C1	REAL250004705921	1	39	-1.0	-42.70	310.13	5.73	-36.97
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC[C@H](OC)C1	REAL250004705922	0	40	-1.0	-41.04	323.47	4.55	-36.49
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC[C@H](OC)C1	REAL250004705922	1	40	-1.0	-41.08	323.53	4.56	-36.52
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@H](OC)C1	REAL250004705923	0	37	-1.0	-42.17	302.04	3.79	-38.38
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@H](OC)C1	REAL250004705923	1	37	-1.0	-42.11	301.98	3.76	-38.35
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)C(C)C1	REAL250004705924	0	42	-1.0	-42.24	325.84	6.22	-36.02
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)C(C)C1	REAL250004705924	1	42	-1.0	-42.20	325.78	6.20	-36.00
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC[C@@H](OC)C1	REAL250004705925	0	40	-1.0	-41.56	315.94	4.21	-37.35
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC[C@@H](OC)C1	REAL250004705925	1	40	-1.0	-41.56	316.00	4.22	-37.34
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@@H](OC)C1	REAL250004705926	0	37	-1.0	-44.76	305.56	3.69	-41.07
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@@H](OC)C1	REAL250004705926	1	37	-1.0	-44.77	305.50	3.66	-41.11
CCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1	REAL250004705927	0	42	-1.0	-41.97	333.80	6.64	-35.33
CCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)C1	REAL250004705927	1	42	-1.0	-42.01	333.74	6.62	-35.39
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC(C)C(C)C1	REAL250004705928	0	42	-1.0	-40.95	328.08	6.56	-34.39
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC(C)C(C)C1	REAL250004705928	1	42	-1.0	-40.97	328.13	6.58	-34.39
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)C(C)C1	REAL250004705929	0	39	-1.0	-43.94	306.63	5.80	-38.14
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)C(C)C1	REAL250004705929	1	39	-1.0	-44.00	306.57	5.78	-38.22
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC(=O)NC	REAL250004705930	0	39	-1.0	-50.55	330.50	2.40	-48.15
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC(=O)NC	REAL250004705930	1	39	-1.0	-50.54	330.44	2.37	-48.17
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004705931	0	39	-1.0	-39.85	316.03	6.17	-33.68
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004705931	1	39	-1.0	-39.82	316.09	6.18	-33.64
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004705932	0	36	-1.0	-42.50	289.50	5.60	-36.90
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004705932	1	36	-1.0	-42.48	289.44	5.57	-36.91
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C[C@H]1CCCO1	REAL250004705933	0	40	-1.0	-42.51	327.96	4.33	-38.18
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C[C@H]1CCCO1	REAL250004705933	1	40	-1.0	-42.50	328.02	4.35	-38.15
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CCOC1	REAL250004705934	0	40	-1.0	-44.31	320.28	4.28	-40.03
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CCOC1	REAL250004705934	1	40	-1.0	-44.36	320.34	4.31	-40.05
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C#N)CC1	REAL250004705935	0	37	-1.0	-43.65	309.65	5.87	-37.78
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C#N)CC1	REAL250004705935	1	37	-1.0	-43.65	309.60	5.85	-37.80
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C)(C)C1	REAL250004705936	0	40	-1.0	-42.92	319.17	4.68	-38.24
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C)(C)C1	REAL250004705936	1	40	-1.0	-42.91	319.12	4.64	-38.27
CCC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1	REAL250004705937	0	42	-1.0	-41.97	333.80	6.64	-35.33
CCC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)C1	REAL250004705937	1	42	-1.0	-42.01	333.74	6.62	-35.39
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(F)(F)F	REAL250004705938	0	32	-1.0	-43.02	283.73	4.20	-38.82
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(F)(F)F	REAL250004705938	1	32	-1.0	-43.03	283.79	4.22	-38.81
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC(C)C#N	REAL250004705939	0	39	-1.0	-45.94	324.67	6.16	-39.78
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC(C)C#N	REAL250004705939	1	39	-1.0	-45.94	324.72	6.17	-39.77
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)C#N	REAL250004705940	0	36	-1.0	-45.11	312.43	5.39	-39.72
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)C#N	REAL250004705940	1	36	-1.0	-45.13	312.38	5.36	-39.77
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCNC(=O)C1	REAL250004705941	0	37	-1.0	-46.21	305.62	2.13	-44.08
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCNC(=O)C1	REAL250004705941	1	37	-1.0	-46.19	305.68	2.15	-44.04
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCNC(=O)C1	REAL250004705942	0	34	-1.0	-49.32	284.18	1.37	-47.95
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCNC(=O)C1	REAL250004705942	1	34	-1.0	-49.34	284.12	1.34	-48.00
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(OC)CC1	REAL250004705943	0	40	-1.0	-42.74	322.58	4.66	-38.08
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(OC)CC1	REAL250004705943	1	40	-1.0	-42.74	322.63	4.67	-38.07
CCOCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705944	0	42	-1.0	-40.41	343.88	4.79	-35.62
CCOCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705944	1	42	-1.0	-40.43	343.94	4.80	-35.63
CCOCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705945	0	39	-1.0	-42.71	312.90	4.41	-38.30
CCOCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705945	1	39	-1.0	-42.68	312.83	4.40	-38.28
CCC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2CC)C1	REAL250004705946	0	42	-1.0	-40.72	331.17	6.66	-34.06
CCC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2CC)C1	REAL250004705946	1	42	-1.0	-40.74	331.23	6.68	-34.06
CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1	REAL250004705947	0	39	-1.0	-44.00	309.57	6.07	-37.93
CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)C1	REAL250004705947	1	39	-1.0	-44.00	309.51	6.05	-37.95
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(CCC2)C1	REAL250004705948	0	40	-1.0	-42.64	318.99	6.30	-36.34
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(CCC2)C1	REAL250004705948	1	40	-1.0	-42.65	318.94	6.29	-36.36
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)(C#N)C1	REAL250004705949	0	34	-1.0	-48.04	289.30	5.13	-42.91
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(C#N)C1	REAL250004705949	1	34	-1.0	-48.05	289.36	5.15	-42.90
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1=COC=C1	REAL250004705950	0	36	-1.0	-42.58	311.17	5.05	-37.53
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1=COC=C1	REAL250004705950	1	36	-1.0	-42.57	311.11	5.03	-37.54
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC(C)(C)C	REAL250004705951	0	44	-1.0	-40.49	338.43	7.14	-33.35
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC(C)(C)C	REAL250004705951	1	44	-1.0	-40.49	338.48	7.15	-33.34
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)(C)C	REAL250004705952	0	41	-1.0	-41.56	325.08	6.37	-35.19
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)(C)C	REAL250004705952	1	41	-1.0	-41.60	325.02	6.35	-35.25
C=C1CCCN(C2=NN=C(CCC3=N[N-]N=N3)N2CC)C1	REAL250004705953	0	40	-1.0	-39.65	328.76	6.59	-33.06
C=C1CCCN(C2=NN=C(CCC3=NN=N[N-]3)N2CC)C1	REAL250004705953	1	40	-1.0	-39.65	328.82	6.61	-33.04
C=C1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1	REAL250004705954	0	37	-1.0	-42.78	303.88	5.93	-36.85
C=C1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)C1	REAL250004705954	1	37	-1.0	-42.75	303.82	5.91	-36.84
CCC(C)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004705955	0	44	-1.0	-39.50	348.12	7.06	-32.44
CCC(C)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004705955	1	44	-1.0	-39.49	348.18	7.07	-32.42
CCC(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705956	0	41	-1.0	-41.38	330.42	6.43	-34.95
CCC(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705956	1	41	-1.0	-41.37	330.37	6.41	-34.96
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(C)C1	REAL250004705957	0	39	-1.0	-40.99	310.90	6.16	-34.83
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(C)C1	REAL250004705957	1	39	-1.0	-40.99	310.96	6.18	-34.81
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)C1	REAL250004705958	0	36	-1.0	-42.98	289.46	5.40	-37.58
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)C1	REAL250004705958	1	36	-1.0	-43.01	289.40	5.38	-37.63
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCOC	REAL250004705959	0	39	-1.0	-40.47	322.03	3.81	-36.66
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCOC	REAL250004705959	1	39	-1.0	-40.48	322.08	3.83	-36.65
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCOC	REAL250004705960	0	36	-1.0	-42.45	304.29	3.18	-39.27
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCOC	REAL250004705960	1	36	-1.0	-42.41	304.23	3.15	-39.26
CCC1CCCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705961	0	42	-1.0	-44.35	325.58	5.69	-38.66
CCC1CCCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705961	1	42	-1.0	-44.40	325.52	5.67	-38.73
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1=CC=CC=N1	REAL250004705962	0	38	-1.0	-43.50	325.58	5.49	-38.01
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1=CC=CC=N1	REAL250004705962	1	38	-1.0	-43.49	325.53	5.47	-38.02
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCCCC1	REAL250004705963	0	42	-1.0	-41.29	310.02	6.32	-34.97
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCCCC1	REAL250004705963	1	42	-1.0	-41.30	310.08	6.34	-34.96
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCCC1	REAL250004705964	0	39	-1.0	-44.06	288.01	5.80	-38.26
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCCC1	REAL250004705964	1	39	-1.0	-44.08	287.95	5.78	-38.30
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)C1=CC=CC=C1	REAL250004705965	0	39	-1.0	-44.10	311.99	9.33	-34.77
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)C1=CC=CC=C1	REAL250004705965	1	39	-1.0	-44.09	311.93	9.32	-34.77
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1=CC=CC=C1	REAL250004705966	0	36	-1.0	-47.31	307.16	7.54	-39.77
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1=CC=CC=C1	REAL250004705966	1	36	-1.0	-47.24	307.10	7.51	-39.73
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCOCC1	REAL250004705967	0	40	-1.0	-39.76	318.15	4.16	-35.60
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCOCC1	REAL250004705967	1	40	-1.0	-39.75	318.21	4.17	-35.58
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCOCC1	REAL250004705968	0	37	-1.0	-41.51	299.97	3.72	-37.79
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCOCC1	REAL250004705968	1	37	-1.0	-41.49	299.92	3.69	-37.80
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCSC1	REAL250004705969	0	37	-1.0	-43.22	304.99	5.69	-37.53
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCSC1	REAL250004705969	1	37	-1.0	-43.17	304.93	5.66	-37.51
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004705970	0	33	-1.0	-40.38	279.49	4.82	-35.56
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004705970	1	33	-1.0	-40.40	279.55	4.84	-35.56
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCOC(C)C1	REAL250004705971	0	40	-1.0	-43.46	312.77	4.72	-38.74
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCOC(C)C1	REAL250004705971	1	40	-1.0	-43.42	312.72	4.71	-38.71
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC(C)(OC)C1	REAL250004705972	0	40	-1.0	-42.00	323.21	3.74	-38.26
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC(C)(OC)C1	REAL250004705972	1	40	-1.0	-42.00	323.27	3.76	-38.24
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)(OC)C1	REAL250004705973	0	37	-1.0	-44.72	301.17	3.23	-41.49
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)(OC)C1	REAL250004705973	1	37	-1.0	-44.75	301.11	3.20	-41.55
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1(C)C	REAL250004705974	0	42	-1.0	-40.44	327.42	5.74	-34.70
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1(C)C	REAL250004705974	1	42	-1.0	-40.42	327.48	5.76	-34.66
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1(C)C	REAL250004705975	0	39	-1.0	-42.98	304.62	5.16	-37.82
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1(C)C	REAL250004705975	1	39	-1.0	-42.96	304.57	5.14	-37.82
CCC1CC(C)CN1C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705976	0	42	-1.0	-43.16	327.94	5.92	-37.24
CCC1CC(C)CN1C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705976	1	42	-1.0	-43.16	327.89	5.89	-37.27
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOC(C)C1	REAL250004705977	0	40	-1.0	-40.63	324.67	4.60	-36.03
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOC(C)C1	REAL250004705977	1	40	-1.0	-40.65	324.73	4.62	-36.03
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(C)C1	REAL250004705978	0	37	-1.0	-43.47	300.43	3.85	-39.62
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(C)C1	REAL250004705978	1	37	-1.0	-43.44	300.37	3.83	-39.61
CCN1C(CCC2=NN=N[N-]2)=NN=C1NC1=NN(C)C=C1	REAL250004705979	0	36	-1.0	-44.68	304.77	7.12	-37.56
CCN1C(CCC2=N[N-]N=N2)=NN=C1NC1=NN(C)C=C1	REAL250004705979	1	36	-1.0	-44.66	304.72	7.11	-37.55
CCN1C(CC2=NN=N[N-]2)=NN=C1NC1=NN(C)C=C1	REAL250004705980	0	33	-1.0	-46.64	288.01	6.48	-40.16
CCN1C(CC2=N[N-]N=N2)=NN=C1NC1=NN(C)C=C1	REAL250004705980	1	33	-1.0	-46.62	287.96	6.47	-40.15
CCN1C(CCC2=NN=N[N-]2)=NN=C1NC1=CN(C)N=C1	REAL250004705981	0	36	-1.0	-47.66	309.77	6.29	-41.37
CCN1C(CCC2=N[N-]N=N2)=NN=C1NC1=CN(C)N=C1	REAL250004705981	1	36	-1.0	-47.71	309.71	6.28	-41.43
CCN1C(CC2=NN=N[N-]2)=NN=C1NC1=CN(C)N=C1	REAL250004705982	0	33	-1.0	-50.18	282.81	5.62	-44.56
CCN1C(CC2=N[N-]N=N2)=NN=C1NC1=CN(C)N=C1	REAL250004705982	1	33	-1.0	-50.21	282.75	5.59	-44.62
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1C(C)C	REAL250004705983	0	42	-1.0	-43.20	320.77	5.37	-37.83
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1C(C)C	REAL250004705983	1	42	-1.0	-43.21	320.72	5.34	-37.87
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(OC)C1	REAL250004705984	0	40	-1.0	-44.72	321.08	3.90	-40.82
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(OC)C1	REAL250004705984	1	40	-1.0	-44.72	321.02	3.88	-40.84
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CC(C)(C)C1	REAL250004705985	0	42	-1.0	-42.33	337.80	6.57	-35.76
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CC(C)(C)C1	REAL250004705985	1	42	-1.0	-42.32	337.73	6.54	-35.78
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)C(C)C1CC1	REAL250004705986	0	42	-1.0	-39.98	329.45	5.81	-34.17
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)C(C)C1CC1	REAL250004705986	1	42	-1.0	-40.00	329.50	5.84	-34.16
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C(C)C1CC1	REAL250004705987	0	39	-1.0	-42.42	308.22	6.17	-36.25
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C(C)C1CC1	REAL250004705987	1	39	-1.0	-42.43	308.17	6.16	-36.27
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOC(CF)C1	REAL250004705988	0	37	-1.0	-41.99	312.57	4.06	-37.93
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOC(CF)C1	REAL250004705988	1	37	-1.0	-42.05	312.63	4.08	-37.97
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCCOC	REAL250004705989	0	42	-1.0	-43.23	347.50	4.70	-38.53
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCCOC	REAL250004705989	1	42	-1.0	-43.23	347.55	4.72	-38.51
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)C(C)C1C	REAL250004705990	0	42	-1.0	-42.76	337.06	6.36	-36.40
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)C(C)C1C	REAL250004705990	1	42	-1.0	-42.74	337.00	6.34	-36.40
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@@H](C)C[C@H]1C	REAL250004705991	0	42	-1.0	-43.08	334.59	5.81	-37.27
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@@H](C)C[C@H]1C	REAL250004705991	1	42	-1.0	-43.11	334.54	5.78	-37.33
C#CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)CC1	REAL250004705992	0	38	-1.0	-42.03	316.08	6.68	-35.35
C#CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)CC1	REAL250004705992	1	38	-1.0	-42.00	316.02	6.66	-35.34
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCNC(C)=O	REAL250004705993	0	39	-1.0	-45.90	331.39	2.45	-43.45
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCNC(C)=O	REAL250004705993	1	39	-1.0	-45.86	331.34	2.42	-43.44
C#CC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1	REAL250004705994	0	38	-1.0	-42.84	321.16	6.48	-36.36
C#CC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)C1	REAL250004705994	1	38	-1.0	-42.82	321.10	6.46	-36.36
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C(C1)C2(F)F	REAL250004705995	0	34	-1.0	-44.96	285.98	5.58	-39.38
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C(C1)C2(F)F	REAL250004705995	1	34	-1.0	-44.99	286.04	5.61	-39.38
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(F)(F)C1	REAL250004705996	0	36	-1.0	-41.49	303.05	5.65	-35.84
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(F)(F)C1	REAL250004705996	1	36	-1.0	-41.53	303.10	5.68	-35.85
CCN(CCSC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004705997	0	39	-1.0	-45.46	324.93	5.22	-40.24
CCN(CCSC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004705997	1	39	-1.0	-45.45	324.87	5.19	-40.26
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705998	0	37	-1.0	-43.68	304.88	3.49	-40.19
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCN(C)C(=O)C1	REAL250004705998	1	37	-1.0	-43.66	304.82	3.47	-40.19
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CCC2C1	REAL250004705999	0	40	-1.0	-40.74	310.60	6.56	-34.18
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CCC2C1	REAL250004705999	1	40	-1.0	-40.78	310.66	6.58	-34.20
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC2C1	REAL250004706000	0	37	-1.0	-42.78	293.89	5.95	-36.83
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC2C1	REAL250004706000	1	37	-1.0	-42.79	293.83	5.92	-36.87
CCN1C(CC2=N[N-]N=N2)=NN=C1N(CCF)CCOC	REAL250004706001	0	39	-1.0	-41.23	317.97	3.78	-37.45
CCN1C(CC2=NN=N[N-]2)=NN=C1N(CCF)CCOC	REAL250004706001	1	39	-1.0	-41.19	318.04	3.80	-37.39
CCN1C=CC(NC2=NN=C(CC3=NN=N[N-]3)N2CC)=N1	REAL250004706002	0	36	-1.0	-46.59	309.54	7.36	-39.23
CCN1C=CC(NC2=NN=C(CC3=N[N-]N=N3)N2CC)=N1	REAL250004706002	1	36	-1.0	-46.57	309.48	7.32	-39.25
CCC(C)N(CC)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004706003	0	44	-1.0	-39.70	336.84	7.18	-32.52
CCC(C)N(CC)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004706003	1	44	-1.0	-39.72	336.90	7.19	-32.53
CCC(C)N(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706004	0	41	-1.0	-42.64	324.54	6.30	-36.34
CCC(C)N(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706004	1	41	-1.0	-42.63	324.48	6.27	-36.36
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2(C1)CCCO2	REAL250004706005	0	38	-1.0	-44.94	310.48	3.39	-41.55
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2(C1)CCCO2	REAL250004706005	1	38	-1.0	-44.93	310.54	3.42	-41.51
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1(C)COC1	REAL250004706006	0	40	-1.0	-42.16	326.18	4.28	-37.88
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1(C)COC1	REAL250004706006	1	40	-1.0	-42.15	326.24	4.30	-37.85
C=C(C)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004706007	0	39	-1.0	-39.50	320.24	5.85	-33.65
C=C(C)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004706007	1	39	-1.0	-39.54	320.29	5.86	-33.68
C=C(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706008	0	36	-1.0	-41.47	302.43	5.21	-36.26
C=C(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706008	1	36	-1.0	-41.51	302.37	5.18	-36.33
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2(COC2)C1	REAL250004706009	0	38	-1.0	-43.63	306.97	3.77	-39.86
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2(COC2)C1	REAL250004706009	1	38	-1.0	-43.62	306.91	3.75	-39.87
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC2CC2C1	REAL250004706010	0	40	-1.0	-41.18	309.93	6.41	-34.77
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC2CC2C1	REAL250004706010	1	40	-1.0	-41.16	309.99	6.43	-34.73
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CC2C1	REAL250004706011	0	37	-1.0	-41.95	303.88	6.17	-35.78
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CC2C1	REAL250004706011	1	37	-1.0	-41.99	303.82	6.14	-35.85
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CC1(C)C2	REAL250004706012	0	40	-1.0	-41.14	317.94	5.98	-35.16
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CC1(C)C2	REAL250004706012	1	40	-1.0	-41.09	318.00	5.99	-35.10
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1(C)C2	REAL250004706013	0	37	-1.0	-45.69	292.53	5.46	-40.23
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1(C)C2	REAL250004706013	1	37	-1.0	-45.68	292.47	5.44	-40.24
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1(C)C	REAL250004706014	0	42	-1.0	-41.27	344.17	6.79	-34.48
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1(C)C	REAL250004706014	1	42	-1.0	-41.29	344.11	6.77	-34.52
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC(C2)C1	REAL250004706015	0	40	-1.0	-43.46	311.99	7.18	-36.28
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC(C2)C1	REAL250004706015	1	40	-1.0	-43.49	311.93	7.15	-36.34
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(F)CC1	REAL250004706016	0	39	-1.0	-45.22	315.12	6.19	-39.03
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(F)CC1	REAL250004706016	1	39	-1.0	-45.19	315.18	6.21	-38.98
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC(C1)O2	REAL250004706017	0	38	-1.0	-44.15	302.55	4.84	-39.31
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC(C1)O2	REAL250004706017	1	38	-1.0	-44.12	302.49	4.82	-39.30
CCN1C(CCC2=NN=N[N-]2)=NN=C1NC1=CN(C)N=C1	REAL250004706018	0	36	-1.0	-47.66	309.77	6.29	-41.37
CCN1C(CCC2=N[N-]N=N2)=NN=C1NC1=CN(C)N=C1	REAL250004706018	1	36	-1.0	-47.71	309.71	6.28	-41.43
CCN1C(CC2=NN=N[N-]2)=NN=C1NC1=CN(C)N=C1	REAL250004706019	0	33	-1.0	-50.18	282.81	5.62	-44.56
CCN1C(CC2=N[N-]N=N2)=NN=C1NC1=CN(C)N=C1	REAL250004706019	1	33	-1.0	-50.21	282.75	5.59	-44.62
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCS[C@H](C)C1	REAL250004706020	0	37	-1.0	-41.64	300.77	5.31	-36.33
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCS[C@H](C)C1	REAL250004706020	1	37	-1.0	-41.63	300.72	5.29	-36.34
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2C=CC1C2	REAL250004706021	0	38	-1.0	-41.18	309.04	6.31	-34.87
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2C=CC1C2	REAL250004706021	1	38	-1.0	-41.17	309.09	6.32	-34.85
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C=CC1C2	REAL250004706022	0	35	-1.0	-43.77	286.69	5.40	-38.37
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C=CC1C2	REAL250004706022	1	35	-1.0	-43.78	286.64	5.38	-38.40
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(CF)C1	REAL250004706023	0	39	-1.0	-40.52	317.36	6.09	-34.43
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(CF)C1	REAL250004706023	1	39	-1.0	-40.52	317.42	6.11	-34.41
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CF)C1	REAL250004706024	0	36	-1.0	-42.94	298.72	5.26	-37.68
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CF)C1	REAL250004706024	1	36	-1.0	-42.96	298.66	5.23	-37.73
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(CF)C1	REAL250004706025	0	39	-1.0	-45.44	321.83	6.13	-39.31
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(CF)C1	REAL250004706025	1	39	-1.0	-45.49	321.77	6.11	-39.38
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(F)CC1	REAL250004706026	0	39	-1.0	-39.81	317.30	6.44	-33.37
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(F)CC1	REAL250004706026	1	39	-1.0	-39.81	317.36	6.46	-33.35
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)CC1	REAL250004706027	0	36	-1.0	-42.19	296.46	5.75	-36.44
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)CC1	REAL250004706027	1	36	-1.0	-42.18	296.40	5.73	-36.45
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCNC(=O)C1	REAL250004706028	0	37	-1.0	-46.34	299.18	2.24	-44.10
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCNC(=O)C1	REAL250004706028	1	37	-1.0	-46.32	299.12	2.23	-44.09
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2COC[C@@H]2C1	REAL250004706029	0	38	-1.0	-44.31	296.53	3.84	-40.47
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2COC[C@@H]2C1	REAL250004706029	1	38	-1.0	-44.37	296.47	3.81	-40.56
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCN2C=CC=C2C1	REAL250004706030	0	38	-1.0	-45.60	311.25	6.31	-39.29
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCN2C=CC=C2C1	REAL250004706030	1	38	-1.0	-45.57	311.20	6.30	-39.27
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(C#N)C1	REAL250004706031	0	37	-1.0	-46.33	315.01	5.68	-40.65
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(C#N)C1	REAL250004706031	1	37	-1.0	-46.33	314.95	5.66	-40.67
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2CCO[C@H]2C1	REAL250004706032	0	38	-1.0	-42.23	302.19	4.00	-38.23
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2CCO[C@H]2C1	REAL250004706032	1	38	-1.0	-42.22	302.13	3.97	-38.25
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(OC)CC1	REAL250004706033	0	40	-1.0	-42.74	322.58	4.66	-38.08
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(OC)CC1	REAL250004706033	1	40	-1.0	-42.74	322.63	4.67	-38.07
CCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCCF	REAL250004706034	0	38	-1.0	-40.00	316.22	5.66	-34.34
CCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCCF	REAL250004706034	1	38	-1.0	-40.02	316.27	5.68	-34.34
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCF	REAL250004706035	0	35	-1.0	-41.98	294.91	5.06	-36.92
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCF	REAL250004706035	1	35	-1.0	-41.97	294.85	5.04	-36.93
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004706036	0	40	-1.0	-41.41	315.16	6.63	-34.78
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004706036	1	40	-1.0	-41.38	315.22	6.65	-34.73
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004706037	0	37	-1.0	-44.56	287.98	5.95	-38.61
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004706037	1	37	-1.0	-44.56	287.92	5.92	-38.64
CCO[C@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)C1	REAL250004706038	0	40	-1.0	-44.58	323.40	4.66	-39.92
CCO[C@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1	REAL250004706038	1	40	-1.0	-44.53	323.46	4.68	-39.85
C#CCN(CC(C)C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706039	0	40	-1.0	-43.58	331.57	6.61	-36.97
C#CCN(CC(C)C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706039	1	40	-1.0	-43.63	331.52	6.60	-37.03
C#CCN(CCO)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004706040	0	38	-1.0	-44.64	319.06	2.15	-42.49
C#CCN(CCO)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004706040	1	38	-1.0	-44.60	319.11	2.17	-42.43
C#CCN(CCO)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706041	0	35	-1.0	-45.86	301.61	1.62	-44.24
C#CCN(CCO)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706041	1	35	-1.0	-45.89	301.56	1.60	-44.29
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CCCC21	REAL250004706042	0	40	-1.0	-43.71	303.94	6.67	-37.04
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CCCC21	REAL250004706042	1	40	-1.0	-43.75	303.88	6.65	-37.10
CCCC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706043	0	42	-1.0	-44.48	326.12	5.92	-38.56
CCCC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706043	1	42	-1.0	-44.43	326.06	5.90	-38.53
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004706044	0	40	-1.0	-39.97	328.10	6.69	-33.28
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004706044	1	40	-1.0	-39.95	328.16	6.71	-33.24
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004706045	0	37	-1.0	-42.74	306.62	5.92	-36.82
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004706045	1	37	-1.0	-42.75	306.57	5.89	-36.86
C=CCCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706046	0	42	-1.0	-43.41	336.01	6.09	-37.32
C=CCCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706046	1	42	-1.0	-43.43	335.95	6.06	-37.37
C#CC1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004706047	0	38	-1.0	-43.36	309.07	6.20	-37.16
C#CC1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004706047	1	38	-1.0	-43.35	309.12	6.21	-37.14
C#CC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706048	0	35	-1.0	-47.00	293.48	5.84	-41.16
C#CC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706048	1	35	-1.0	-47.00	293.42	5.82	-41.18
C#CC1CCCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706049	0	38	-1.0	-44.12	314.44	5.93	-38.19
C#CC1CCCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706049	1	38	-1.0	-44.09	314.38	5.91	-38.18
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CCC[C@@H]2C1	REAL250004706050	0	40	-1.0	-44.05	306.30	6.42	-37.63
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CCC[C@@H]2C1	REAL250004706050	1	40	-1.0	-44.03	306.24	6.40	-37.63
C=C1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2CC)C1	REAL250004706051	0	37	-1.0	-40.41	305.01	5.86	-34.55
C=C1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2CC)C1	REAL250004706051	1	37	-1.0	-40.40	305.07	5.87	-34.53
C=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1	REAL250004706052	0	34	-1.0	-43.78	278.14	5.20	-38.58
C=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC)C1	REAL250004706052	1	34	-1.0	-43.79	278.07	5.17	-38.62
C=CCN(CCC)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004706053	0	42	-1.0	-40.27	339.42	6.82	-33.45
C=CCN(CCC)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004706053	1	42	-1.0	-40.26	339.48	6.84	-33.42
C=CCN(CCC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706054	0	39	-1.0	-41.91	322.05	6.30	-35.61
C=CCN(CCC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706054	1	39	-1.0	-41.95	321.99	6.28	-35.67
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCOCC1	REAL250004706055	0	40	-1.0	-42.40	320.51	3.50	-38.90
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCOCC1	REAL250004706055	1	40	-1.0	-42.40	320.45	3.48	-38.92
C=CCCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706056	0	42	-1.0	-41.80	348.19	6.99	-34.81
C=CCCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706056	1	42	-1.0	-41.77	348.13	6.97	-34.80
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CC(F)(F)C1	REAL250004706057	0	36	-1.0	-42.33	310.67	5.63	-36.70
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CC(F)(F)C1	REAL250004706057	1	36	-1.0	-42.35	310.74	5.65	-36.70
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCC1OC	REAL250004706058	0	40	-1.0	-44.33	328.71	4.49	-39.84
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCC1OC	REAL250004706058	1	40	-1.0	-44.34	328.65	4.47	-39.87
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCC(C)C	REAL250004706059	0	44	-1.0	-41.42	352.89	6.91	-34.51
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCC(C)C	REAL250004706059	1	44	-1.0	-41.42	352.95	6.94	-34.48
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)(C)C1C	REAL250004706060	0	42	-1.0	-43.95	315.93	6.39	-37.56
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)(C)C1C	REAL250004706060	1	42	-1.0	-43.95	315.88	6.36	-37.59
C=CCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC	REAL250004706061	0	42	-1.0	-39.70	343.93	6.87	-32.83
C=CCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC	REAL250004706061	1	42	-1.0	-39.74	343.99	6.88	-32.86
C=CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706062	0	39	-1.0	-41.54	326.69	6.21	-35.33
C=CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706062	1	39	-1.0	-41.51	326.64	6.19	-35.32
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H](F)[C@H](OC)C1	REAL250004706063	0	37	-1.0	-42.34	310.34	3.85	-38.49
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H](F)[C@H](OC)C1	REAL250004706063	1	37	-1.0	-42.35	310.39	3.86	-38.49
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C(C)CC(N)=O	REAL250004706064	0	39	-1.0	-48.01	317.85	1.95	-46.06
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C(C)CC(N)=O	REAL250004706064	1	39	-1.0	-48.01	317.80	1.93	-46.08
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1C2CCCC21	REAL250004706065	0	40	-1.0	-43.21	323.50	6.64	-36.57
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1C2CCCC21	REAL250004706065	1	40	-1.0	-43.17	323.44	6.62	-36.55
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706066	0	37	-1.0	-40.53	296.51	5.79	-34.74
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706066	1	37	-1.0	-40.58	296.57	5.81	-34.77
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706067	0	34	-1.0	-43.61	279.39	5.19	-38.42
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706067	1	34	-1.0	-43.64	279.34	5.17	-38.47
CCN1C(CC2=NN=N[N-]2)=NN=C1NCC1=C(C)C=CO1	REAL250004706068	0	36	-1.0	-43.88	313.43	6.46	-37.42
CCN1C(CC2=N[N-]N=N2)=NN=C1NCC1=C(C)C=CO1	REAL250004706068	1	36	-1.0	-43.89	313.38	6.44	-37.45
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CC1CO2	REAL250004706069	0	38	-1.0	-44.42	299.61	4.07	-40.35
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CC1CO2	REAL250004706069	1	38	-1.0	-44.46	299.56	4.05	-40.41
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1C[C@@H](C)[C@@H](F)C1	REAL250004706070	0	39	-1.0	-42.14	321.23	6.14	-36.00
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@@H](C)[C@@H](F)C1	REAL250004706070	1	39	-1.0	-42.13	321.29	6.16	-35.97
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H](C)[C@@H](F)C1	REAL250004706071	0	36	-1.0	-44.48	299.83	5.41	-39.07
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H](C)[C@@H](F)C1	REAL250004706071	1	36	-1.0	-44.55	299.78	5.39	-39.16
C#C[C@]1(C)CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706072	0	38	-1.0	-45.30	306.64	6.04	-39.26
C#C[C@]1(C)CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706072	1	38	-1.0	-45.34	306.58	6.01	-39.33
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC(F)F	REAL250004706073	0	35	-1.0	-42.99	291.71	5.36	-37.63
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC(F)F	REAL250004706073	1	35	-1.0	-42.96	291.77	5.37	-37.59
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC(F)C1	REAL250004706074	0	39	-1.0	-42.46	325.49	6.19	-36.27
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC(F)C1	REAL250004706074	1	39	-1.0	-42.47	325.55	6.21	-36.26
C#CCN(CCOC)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706075	0	38	-1.0	-44.46	323.87	4.04	-40.42
C#CCN(CCOC)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706075	1	38	-1.0	-44.46	323.81	4.02	-40.44
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2=CON=C2C1	REAL250004706076	0	33	-1.0	-43.85	274.72	4.00	-39.85
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2=CON=C2C1	REAL250004706076	1	33	-1.0	-43.84	274.67	3.98	-39.86
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]2CC[C@@H]21	REAL250004706077	0	40	-1.0	-43.21	311.64	6.62	-36.59
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]2CC[C@@H]21	REAL250004706077	1	40	-1.0	-43.16	311.59	6.61	-36.55
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C2CCC1(C)CC2	REAL250004706078	0	40	-1.0	-44.22	309.35	5.86	-38.36
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C2CCC1(C)CC2	REAL250004706078	1	40	-1.0	-44.22	309.31	5.83	-38.39
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@@H](C)[C@@H](F)C1	REAL250004706079	0	39	-1.0	-43.54	316.59	6.19	-37.35
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@@H](C)[C@@H](F)C1	REAL250004706079	1	39	-1.0	-43.53	316.53	6.17	-37.36
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@@H](C)[C@@H](O)C1	REAL250004706080	0	40	-1.0	-41.92	323.78	3.09	-38.83
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@@H](C)[C@@H](O)C1	REAL250004706080	1	40	-1.0	-41.94	323.72	3.06	-38.88
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC12CC2	REAL250004706081	0	40	-1.0	-40.97	322.14	5.74	-35.23
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC12CC2	REAL250004706081	1	40	-1.0	-40.97	322.19	5.76	-35.21
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC12CC2	REAL250004706082	0	37	-1.0	-44.77	297.58	5.22	-39.55
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC12CC2	REAL250004706082	1	37	-1.0	-44.75	297.52	5.20	-39.55
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2OCO[C@H]2C1	REAL250004706083	0	36	-1.0	-47.38	295.95	2.55	-44.83
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2OCO[C@H]2C1	REAL250004706083	1	36	-1.0	-47.40	295.90	2.53	-44.87
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCOC1CC1	REAL250004706084	0	40	-1.0	-41.97	333.51	5.37	-36.60
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCOC1CC1	REAL250004706084	1	40	-1.0	-41.99	333.57	5.39	-36.60
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CC#N)C1	REAL250004706085	0	37	-1.0	-46.73	312.63	5.56	-41.17
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CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCSC[C@H]1C	REAL250004706095	1	37	-1.0	-41.85	308.95	4.75	-37.10
CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CCCO1	REAL250004706096	0	40	-1.0	-43.03	313.56	4.65	-38.38
CCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CCCO1	REAL250004706096	1	40	-1.0	-43.07	313.63	4.65	-38.42
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CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)(CC)C1	REAL250004706098	1	39	-1.0	-47.11	314.98	6.12	-40.99
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CCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CC2(CC2)C1	REAL250004706099	1	40	-1.0	-43.86	331.49	6.84	-37.02
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(F)(F)CC1C	REAL250004706100	0	36	-1.0	-41.12	302.42	5.43	-35.69
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(F)(F)CC1C	REAL250004706100	1	36	-1.0	-41.14	302.48	5.45	-35.69
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC(C)C(F)(F)C1	REAL250004706101	0	36	-1.0	-41.48	296.16	5.47	-36.01
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC(C)C(F)(F)C1	REAL250004706101	1	36	-1.0	-41.48	296.22	5.49	-35.99
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CCO[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC)C1	REAL250004706104	1	40	-1.0	-43.57	329.43	4.70	-38.87
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC[C@H]1C	REAL250004706105	0	39	-1.0	-41.38	303.94	5.77	-35.61
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC[C@H]1C	REAL250004706105	1	39	-1.0	-41.36	304.00	5.79	-35.57
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@H]1C	REAL250004706106	0	36	-1.0	-44.96	281.75	4.64	-40.32
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@H]1C	REAL250004706106	1	36	-1.0	-44.97	281.69	4.61	-40.36
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC[C@@H]2CC[C@@]21C	REAL250004706107	0	40	-1.0	-43.83	309.77	6.10	-37.73
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC[C@@H]2CC[C@@]21C	REAL250004706107	1	40	-1.0	-43.83	309.72	6.09	-37.74
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCSC[C@@H]1C	REAL250004706108	0	37	-1.0	-41.86	304.62	4.97	-36.89
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCSC[C@@H]1C	REAL250004706108	1	37	-1.0	-41.84	304.56	4.95	-36.89
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CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H](OC)C1	REAL250004706111	0	40	-1.0	-43.28	326.63	4.60	-38.68
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H](OC)C1	REAL250004706111	1	40	-1.0	-43.31	326.58	4.57	-38.74
CC[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2CC)CCO1	REAL250004706112	0	40	-1.0	-42.57	323.57	4.61	-37.96
CC[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2CC)CCO1	REAL250004706112	1	40	-1.0	-42.54	323.51	4.59	-37.95
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@H](OC)C1	REAL250004706113	0	40	-1.0	-43.30	322.95	4.64	-38.66
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@H](OC)C1	REAL250004706113	1	40	-1.0	-43.26	322.89	4.62	-38.64
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC=CC1(C)C	REAL250004706114	0	40	-1.0	-40.41	317.43	5.58	-34.83
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC=CC1(C)C	REAL250004706114	1	40	-1.0	-40.41	317.49	5.59	-34.82
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CC1(C)C	REAL250004706115	0	37	-1.0	-42.70	300.09	4.56	-38.14
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CC1(C)C	REAL250004706115	1	37	-1.0	-42.61	300.03	4.54	-38.07
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706116	0	39	-1.0	-41.81	307.63	6.10	-35.71
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706116	1	39	-1.0	-41.79	307.69	6.12	-35.67
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706117	0	36	-1.0	-43.47	290.14	5.54	-37.93
CCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706117	1	36	-1.0	-43.52	290.08	5.51	-38.01
CCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706118	0	39	-1.0	-41.81	307.63	6.10	-35.71
CCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706118	1	39	-1.0	-41.79	307.69	6.12	-35.67
CCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706119	0	36	-1.0	-43.47	290.14	5.54	-37.93
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CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@H]1[C@H]1C[C@H]12	REAL250004706120	0	38	-1.0	-45.42	289.41	6.31	-39.11
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CCN(CCCCO)C1=NN=C(CC2=NN=N[N-]2)N1CC	REAL250004706122	0	42	-1.0	-46.65	334.62	2.18	-44.47
CCN(CCCCO)C1=NN=C(CC2=N[N-]N=N2)N1CC	REAL250004706122	1	42	-1.0	-46.63	334.56	2.17	-44.46
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CCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC(F)(C2)C1	REAL250004706123	1	37	-1.0	-41.13	306.28	6.37	-34.76
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CCN1C(CCC2=NN=N[N-]2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004706124	1	38	-1.0	-44.15	303.17	3.67	-40.48
CCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004706125	0	35	-1.0	-47.95	278.12	2.61	-45.34
CCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004706125	1	35	-1.0	-47.98	278.07	2.60	-45.38
CCN(C1=NN=C(CC2=NN=N[N-]2)N1CCOC)C(C)C	REAL250004706126	0	42	-1.0	-42.85	337.62	4.34	-38.51
CCN(C1=NN=C(CC2=N[N-]N=N2)N1CCOC)C(C)C	REAL250004706126	1	42	-1.0	-42.88	337.56	4.32	-38.56
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COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004706129	1	38	-1.0	-41.81	315.48	4.53	-37.28
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CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCOC	REAL250004706131	0	42	-1.0	-40.09	340.21	4.78	-35.31
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCOC	REAL250004706131	1	42	-1.0	-40.09	340.26	4.80	-35.29
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCOC	REAL250004706132	0	39	-1.0	-41.55	326.06	3.92	-37.63
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCOC	REAL250004706132	1	39	-1.0	-41.54	326.00	3.89	-37.65
CCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CCOC	REAL250004706133	0	42	-1.0	-43.46	335.37	3.80	-39.66
CCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CCOC	REAL250004706133	1	42	-1.0	-43.44	335.32	3.79	-39.65
COCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004706134	0	40	-1.0	-43.13	330.02	4.82	-38.31
COCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004706134	1	40	-1.0	-43.10	329.96	4.79	-38.31
COCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004706135	0	40	-1.0	-43.13	330.02	4.82	-38.31
COCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004706135	1	40	-1.0	-43.10	329.96	4.79	-38.31
COCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)C	REAL250004706136	0	42	-1.0	-41.31	345.86	4.82	-36.49
COCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)C	REAL250004706136	1	42	-1.0	-41.28	345.80	4.79	-36.49
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCOC	REAL250004706137	0	42	-1.0	-40.09	340.21	4.78	-35.31
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCOC	REAL250004706137	1	42	-1.0	-40.09	340.26	4.80	-35.29
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCOC	REAL250004706138	0	39	-1.0	-41.55	326.06	3.92	-37.63
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCOC	REAL250004706138	1	39	-1.0	-41.54	326.00	3.89	-37.65
C#CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCOC	REAL250004706139	0	38	-1.0	-39.57	321.09	4.39	-35.18
C#CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCOC	REAL250004706139	1	38	-1.0	-39.59	321.15	4.41	-35.18
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COCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706143	0	40	-1.0	-40.91	321.55	4.40	-36.51
COCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706143	1	40	-1.0	-40.87	321.61	4.41	-36.46
COCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706144	0	37	-1.0	-41.72	294.62	3.74	-37.98
COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706144	1	37	-1.0	-41.72	294.57	3.71	-38.01
COCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004706145	0	38	-1.0	-42.48	319.20	2.02	-40.46
COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004706145	1	38	-1.0	-42.49	319.15	2.00	-40.49
CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCOC	REAL250004706146	0	42	-1.0	-41.37	347.55	4.70	-36.67
CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCOC	REAL250004706146	1	42	-1.0	-41.37	347.50	4.67	-36.70
COCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004706147	0	40	-1.0	-41.54	324.19	4.51	-37.03
COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004706147	1	40	-1.0	-41.53	324.14	4.50	-37.03
COCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)C1	REAL250004706148	0	40	-1.0	-42.49	323.13	4.45	-38.04
COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)C1	REAL250004706148	1	40	-1.0	-42.48	323.07	4.43	-38.05
COCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCOC	REAL250004706149	0	40	-1.0	-42.63	337.96	2.22	-40.41
COCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCOC	REAL250004706149	1	40	-1.0	-42.61	337.90	2.20	-40.41
COCCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004706150	0	37	-1.0	-39.59	304.65	3.87	-35.72
COCCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004706150	1	37	-1.0	-39.64	304.71	3.88	-35.76
COCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004706151	0	34	-1.0	-41.72	286.20	3.21	-38.51
COCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004706151	1	34	-1.0	-41.68	286.15	3.19	-38.49
C=C(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCOC	REAL250004706152	0	40	-1.0	-41.33	336.67	4.27	-37.06
C=C(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCOC	REAL250004706152	1	40	-1.0	-41.29	336.61	4.25	-37.04
COCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCF	REAL250004706153	0	39	-1.0	-41.86	332.64	4.06	-37.80
COCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCF	REAL250004706153	1	39	-1.0	-41.84	332.59	4.03	-37.81
C=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCOC)C1	REAL250004706154	0	38	-1.0	-42.37	311.82	4.25	-38.12
C=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCOC)C1	REAL250004706154	1	38	-1.0	-42.38	311.75	4.22	-38.16
COCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706155	0	38	-1.0	-43.70	313.06	4.24	-39.46
COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706155	1	38	-1.0	-43.71	313.00	4.22	-39.49
COCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@H]1C	REAL250004706156	0	40	-1.0	-42.67	309.13	3.83	-38.84
COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@H]1C	REAL250004706156	1	40	-1.0	-42.68	309.08	3.83	-38.85
C#CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCOC	REAL250004706157	0	38	-1.0	-42.64	331.84	4.43	-38.21
C#CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCOC	REAL250004706157	1	38	-1.0	-42.59	331.78	4.40	-38.19
COCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706158	0	40	-1.0	-43.21	324.53	4.56	-38.65
COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706158	1	40	-1.0	-43.21	324.47	4.53	-38.68
COCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706159	0	40	-1.0	-43.21	324.53	4.56	-38.65
COCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706159	1	40	-1.0	-43.21	324.47	4.53	-38.68
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(CC)C(C)C	REAL250004706160	0	42	-1.0	-43.75	336.33	5.37	-38.38
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(CC)C(C)C	REAL250004706160	1	42	-1.0	-43.69	336.26	5.35	-38.34
C#CC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(=C)C	REAL250004706161	0	38	-1.0	-41.02	322.65	6.34	-34.68
C#CC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(=C)C	REAL250004706161	1	38	-1.0	-41.01	322.58	6.32	-34.69
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCC1	REAL250004706162	0	40	-1.0	-42.23	321.04	6.54	-35.69
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCC1	REAL250004706162	1	40	-1.0	-42.25	320.98	6.51	-35.74
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004706163	0	38	-1.0	-42.72	310.19	6.83	-35.89
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004706163	1	38	-1.0	-42.76	310.14	6.82	-35.94
C#CCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC(=C)C	REAL250004706164	0	38	-1.0	-41.61	325.65	6.63	-34.98
C#CCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC(=C)C	REAL250004706164	1	38	-1.0	-41.60	325.59	6.61	-34.99
C=C(C)CN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004706165	0	42	-1.0	-39.45	344.54	6.99	-32.46
C=C(C)CN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004706165	1	42	-1.0	-39.44	344.60	7.00	-32.44
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004706166	0	39	-1.0	-41.70	324.61	6.04	-35.66
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004706166	1	39	-1.0	-41.75	324.55	6.01	-35.74
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CCC	REAL250004706167	0	42	-1.0	-43.99	329.68	6.63	-37.36
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CCC	REAL250004706167	1	42	-1.0	-43.95	329.62	6.62	-37.33
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004706168	0	40	-1.0	-41.29	332.70	6.74	-34.55
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004706168	1	40	-1.0	-41.34	332.64	6.72	-34.62
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004706169	0	40	-1.0	-41.29	332.70	6.74	-34.55
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004706169	1	40	-1.0	-41.34	332.64	6.72	-34.62
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)C	REAL250004706170	0	42	-1.0	-41.91	335.65	7.11	-34.80
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)C	REAL250004706170	1	42	-1.0	-41.89	335.59	7.09	-34.80
C=C(C)CN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004706171	0	42	-1.0	-39.45	344.54	6.99	-32.46
C=C(C)CN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004706171	1	42	-1.0	-39.44	344.60	7.00	-32.44
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004706172	0	39	-1.0	-41.70	324.61	6.04	-35.66
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004706172	1	39	-1.0	-41.75	324.55	6.01	-35.74
C#CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC(=C)C	REAL250004706173	0	38	-1.0	-40.07	324.62	6.65	-33.42
C#CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC(=C)C	REAL250004706173	1	38	-1.0	-40.04	324.68	6.66	-33.38
C#CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(=C)C	REAL250004706174	0	35	-1.0	-41.10	308.30	5.73	-35.37
C#CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(=C)C	REAL250004706174	1	35	-1.0	-41.10	308.25	5.71	-35.39
C=CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC(=C)C	REAL250004706175	0	40	-1.0	-40.43	330.57	6.69	-33.74
C=CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC(=C)C	REAL250004706175	1	40	-1.0	-40.49	330.51	6.68	-33.81
C=CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(=C)C	REAL250004706176	0	37	-1.0	-41.55	316.38	5.84	-35.71
C=CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(=C)C	REAL250004706176	1	37	-1.0	-41.55	316.31	5.81	-35.74
C=C(C)CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706177	0	40	-1.0	-39.89	322.34	6.77	-33.12
C=C(C)CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706177	1	40	-1.0	-39.87	322.39	6.78	-33.09
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706178	0	37	-1.0	-42.78	304.51	6.39	-36.39
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706178	1	37	-1.0	-42.79	304.45	6.36	-36.43
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004706179	0	38	-1.0	-42.43	316.74	4.31	-38.12
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004706179	1	38	-1.0	-42.39	316.68	4.28	-38.11
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCC	REAL250004706180	0	42	-1.0	-41.58	346.10	6.82	-34.76
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCC	REAL250004706180	1	42	-1.0	-41.59	346.05	6.79	-34.80
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004706181	0	40	-1.0	-42.95	321.35	6.72	-36.23
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004706181	1	40	-1.0	-42.96	321.29	6.69	-36.27
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)C1	REAL250004706182	0	40	-1.0	-42.98	319.82	6.51	-36.47
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)C1	REAL250004706182	1	40	-1.0	-42.96	319.77	6.48	-36.48
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCOC	REAL250004706183	0	40	-1.0	-42.04	335.14	4.44	-37.60
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCOC	REAL250004706183	1	40	-1.0	-42.04	335.09	4.41	-37.63
C=C(C)CN1C(CCC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004706184	0	37	-1.0	-42.32	313.03	5.83	-36.49
C=C(C)CN1C(CCC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004706184	1	37	-1.0	-42.36	313.09	5.84	-36.52
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004706185	0	34	-1.0	-42.76	276.10	5.24	-37.52
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004706185	1	34	-1.0	-42.79	276.04	5.21	-37.58
C=C(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(=C)C	REAL250004706186	0	40	-1.0	-41.52	334.78	6.39	-35.13
C=C(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(=C)C	REAL250004706186	1	40	-1.0	-41.54	334.73	6.37	-35.17
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C=CC1C2	REAL250004706187	0	39	-1.0	-43.92	314.77	6.47	-37.45
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C=CC1C2	REAL250004706187	1	39	-1.0	-43.89	314.72	6.45	-37.44
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCF	REAL250004706188	0	39	-1.0	-41.76	331.20	6.18	-35.58
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCF	REAL250004706188	1	39	-1.0	-41.76	331.14	6.15	-35.61
C#CC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC(=C)C	REAL250004706189	0	39	-1.0	-44.73	328.23	6.89	-37.84
C#CC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC(=C)C	REAL250004706189	1	39	-1.0	-44.73	328.17	6.86	-37.87
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(=C)C1	REAL250004706190	0	38	-1.0	-44.29	306.99	6.61	-37.68
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(=C)C1	REAL250004706190	1	38	-1.0	-44.29	306.96	6.60	-37.69
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706191	0	38	-1.0	-43.66	308.90	6.25	-37.41
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706191	1	38	-1.0	-43.68	308.84	6.23	-37.45
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@H]1C	REAL250004706192	0	40	-1.0	-46.74	294.83	5.64	-41.10
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@H]1C	REAL250004706192	1	40	-1.0	-46.74	294.78	5.61	-41.13
C#CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(=C)C	REAL250004706193	0	38	-1.0	-42.86	328.18	6.48	-36.38
C#CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(=C)C	REAL250004706193	1	38	-1.0	-42.81	328.11	6.46	-36.35
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706194	0	40	-1.0	-42.87	320.50	5.92	-36.95
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706194	1	40	-1.0	-42.84	320.42	5.91	-36.93
C=C(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706195	0	40	-1.0	-42.87	320.50	5.92	-36.95
C=C(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706195	1	40	-1.0	-42.84	320.42	5.91	-36.93
CCOCCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004706196	0	40	-1.0	-46.69	329.55	4.94	-41.75
CCOCCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004706196	1	40	-1.0	-46.68	329.49	4.92	-41.76
CCN(C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C)C(C)C	REAL250004706197	0	44	-1.0	-42.49	338.21	5.60	-36.89
CCN(C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C)C(C)C	REAL250004706197	1	44	-1.0	-42.50	338.15	5.58	-36.92
C#CC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706198	0	40	-1.0	-40.90	325.01	6.19	-34.71
C#CC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706198	1	40	-1.0	-40.90	324.94	6.16	-34.74
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCC1	REAL250004706199	0	42	-1.0	-42.22	322.89	6.32	-35.90
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCC1	REAL250004706199	1	42	-1.0	-42.23	322.84	6.29	-35.94
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004706200	0	40	-1.0	-45.99	308.38	6.52	-39.47
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004706200	1	40	-1.0	-45.95	308.33	6.51	-39.44
C#CCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706201	0	40	-1.0	-41.40	327.88	6.46	-34.94
C#CCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706201	1	40	-1.0	-41.42	327.82	6.43	-34.99
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC(C)C	REAL250004706202	0	44	-1.0	-39.43	348.17	6.61	-32.82
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC(C)C	REAL250004706202	1	44	-1.0	-39.46	348.23	6.62	-32.84
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706203	0	41	-1.0	-41.68	321.91	6.03	-35.65
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706203	1	41	-1.0	-41.67	321.85	6.00	-35.67
CCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706204	0	44	-1.0	-46.08	330.07	6.15	-39.93
CCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706204	1	44	-1.0	-46.09	330.03	6.15	-39.94
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004706205	0	42	-1.0	-41.21	336.71	6.60	-34.61
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004706205	1	42	-1.0	-41.16	336.65	6.57	-34.59
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004706206	0	42	-1.0	-41.21	336.71	6.60	-34.61
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004706206	1	42	-1.0	-41.16	336.65	6.57	-34.59
CC(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706207	0	44	-1.0	-41.59	342.12	7.08	-34.51
CC(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706207	1	44	-1.0	-41.57	342.07	7.06	-34.51
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC(C)C	REAL250004706208	0	44	-1.0	-39.43	348.17	6.61	-32.82
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC(C)C	REAL250004706208	1	44	-1.0	-39.46	348.23	6.62	-32.84
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706209	0	41	-1.0	-41.68	321.91	6.03	-35.65
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706209	1	41	-1.0	-41.67	321.85	6.00	-35.67
C#CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC(C)C	REAL250004706210	0	40	-1.0	-39.21	331.40	6.23	-32.98
C#CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC(C)C	REAL250004706210	1	40	-1.0	-39.23	331.46	6.25	-32.98
C#CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706211	0	37	-1.0	-41.18	314.39	5.61	-35.57
C#CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706211	1	37	-1.0	-41.15	314.33	5.58	-35.57
C=CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC(C)C	REAL250004706212	0	42	-1.0	-39.32	338.27	6.36	-32.96
C=CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC(C)C	REAL250004706212	1	42	-1.0	-39.35	338.32	6.38	-32.97
C=CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706213	0	39	-1.0	-41.33	318.54	5.63	-35.70
C=CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706213	1	39	-1.0	-41.29	318.47	5.61	-35.68
CC(C)CN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706214	0	42	-1.0	-41.23	320.39	6.18	-35.05
CC(C)CN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706214	1	42	-1.0	-41.25	320.45	6.20	-35.05
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706215	0	39	-1.0	-43.52	308.90	5.58	-37.94
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706215	1	39	-1.0	-43.45	308.86	5.56	-37.89
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004706216	0	40	-1.0	-42.32	319.91	3.96	-38.36
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004706216	1	40	-1.0	-42.39	319.85	3.93	-38.46
CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706217	0	44	-1.0	-41.54	349.86	6.62	-34.92
CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706217	1	44	-1.0	-41.62	349.81	6.59	-35.03
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004706218	0	42	-1.0	-44.21	322.03	6.83	-37.38
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004706218	1	42	-1.0	-44.18	321.94	6.80	-37.38
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)C1	REAL250004706219	0	42	-1.0	-42.92	321.94	6.26	-36.66
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)C1	REAL250004706219	1	42	-1.0	-42.92	321.89	6.24	-36.68
COCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706220	0	42	-1.0	-43.11	339.67	4.12	-38.99
COCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706220	1	42	-1.0	-43.11	339.61	4.09	-39.02
CON(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC(C)C	REAL250004706221	0	39	-1.0	-40.25	311.01	5.60	-34.65
CON(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC(C)C	REAL250004706221	1	39	-1.0	-40.24	311.07	5.62	-34.62
CON(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706222	0	36	-1.0	-42.82	288.99	5.36	-37.46
CON(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706222	1	36	-1.0	-42.79	288.93	5.33	-37.46
C=C(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706223	0	42	-1.0	-41.51	336.84	6.17	-35.34
C=C(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706223	1	42	-1.0	-41.53	336.79	6.14	-35.39
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCF	REAL250004706224	0	41	-1.0	-43.83	326.59	6.39	-37.44
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCF	REAL250004706224	1	41	-1.0	-43.81	326.54	6.37	-37.44
C=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC(C)C)C1	REAL250004706225	0	40	-1.0	-41.83	322.73	5.98	-35.85
C=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC(C)C)C1	REAL250004706225	1	40	-1.0	-41.82	322.66	5.96	-35.86
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706226	0	40	-1.0	-43.89	317.64	5.75	-38.14
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706226	1	40	-1.0	-43.86	317.58	5.73	-38.13
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@H]1C	REAL250004706227	0	42	-1.0	-45.34	313.60	5.42	-39.92
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@H]1C	REAL250004706227	1	42	-1.0	-45.35	313.54	5.40	-39.95
C#CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC(C)C	REAL250004706228	0	40	-1.0	-43.98	333.41	6.30	-37.68
C#CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC(C)C	REAL250004706228	1	40	-1.0	-43.95	333.36	6.27	-37.68
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706229	0	42	-1.0	-45.76	315.63	5.70	-40.06
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706229	1	42	-1.0	-45.77	315.73	5.68	-40.09
CC(C)CN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706230	0	42	-1.0	-45.76	315.63	5.70	-40.06
CC(C)CN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706230	1	42	-1.0	-45.77	315.73	5.68	-40.09
CON(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CCOC1	REAL250004706231	0	38	-1.0	-49.61	300.05	4.10	-45.51
CON(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CCOC1	REAL250004706231	1	38	-1.0	-49.60	300.02	4.09	-45.51
CCN(C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1)C(C)C	REAL250004706232	0	42	-1.0	-44.46	332.90	6.60	-37.86
CCN(C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1)C(C)C	REAL250004706232	1	42	-1.0	-44.47	332.84	6.58	-37.89
C#CC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706233	0	38	-1.0	-41.32	322.10	6.66	-34.66
C#CC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706233	1	38	-1.0	-41.28	322.05	6.64	-34.64
CN(C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1)C1CCC1	REAL250004706234	0	40	-1.0	-45.13	313.17	7.13	-38.00
CN(C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1)C1CCC1	REAL250004706234	1	40	-1.0	-45.10	313.13	7.11	-37.99
C1=CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC2CC2)CC1	REAL250004706235	0	38	-1.0	-41.28	305.12	6.63	-34.65
C1=CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC2CC2)CC1	REAL250004706235	1	38	-1.0	-41.28	305.07	6.61	-34.67
C#CCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706236	0	38	-1.0	-46.55	318.68	6.62	-39.93
C#CCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706236	1	38	-1.0	-46.51	318.62	6.60	-39.91
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC1CC1	REAL250004706237	0	42	-1.0	-40.73	335.06	7.24	-33.49
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC1CC1	REAL250004706237	1	42	-1.0	-40.74	335.12	7.26	-33.48
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706238	0	39	-1.0	-41.51	319.28	6.60	-34.91
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706238	1	39	-1.0	-41.52	319.23	6.57	-34.95
CCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706239	0	42	-1.0	-44.58	342.45	6.81	-37.77
CCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706239	1	42	-1.0	-44.59	342.40	6.80	-37.79
CN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706240	0	40	-1.0	-41.36	334.33	7.21	-34.15
CN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706240	1	40	-1.0	-41.34	334.28	7.19	-34.15
CN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706241	0	40	-1.0	-41.36	334.33	7.21	-34.15
CN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706241	1	40	-1.0	-41.34	334.28	7.19	-34.15
CC(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706242	0	42	-1.0	-43.54	326.20	7.48	-36.06
CC(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706242	1	42	-1.0	-43.55	326.18	7.45	-36.10
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC1CC1	REAL250004706243	0	42	-1.0	-40.73	335.06	7.24	-33.49
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC1CC1	REAL250004706243	1	42	-1.0	-40.74	335.12	7.26	-33.48
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706244	0	39	-1.0	-41.51	319.28	6.60	-34.91
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706244	1	39	-1.0	-41.52	319.23	6.57	-34.95
C#CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC1CC1	REAL250004706245	0	38	-1.0	-40.47	321.05	7.02	-33.45
C#CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC1CC1	REAL250004706245	1	38	-1.0	-40.48	321.11	7.04	-33.44
C#CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706246	0	35	-1.0	-41.06	305.80	6.38	-34.68
C#CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706246	1	35	-1.0	-41.08	305.72	6.35	-34.73
C=CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC1CC1	REAL250004706247	0	40	-1.0	-40.27	328.07	7.08	-33.19
C=CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC1CC1	REAL250004706247	1	40	-1.0	-40.28	328.12	7.10	-33.18
C=CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706248	0	37	-1.0	-41.43	311.63	6.39	-35.04
C=CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706248	1	37	-1.0	-41.43	311.57	6.37	-35.06
C(CC1=NN=C(N2CCCC2)N1CC1CC1)C1=N[N-]N=N1	REAL250004706249	0	40	-1.0	-41.04	323.26	6.98	-34.06
C(CC1=NN=C(N2CCCC2)N1CC1CC1)C1=NN=N[N-]1	REAL250004706249	1	40	-1.0	-41.08	323.32	7.00	-34.08
C(C1=NN=N[N-]1)C1=NN=C(N2CCCC2)N1CC1CC1	REAL250004706250	0	37	-1.0	-46.41	298.29	6.33	-40.08
C(C1=N[N-]N=N1)C1=NN=C(N2CCCC2)N1CC1CC1	REAL250004706250	1	37	-1.0	-46.40	298.23	6.31	-40.09
C(C1=NN=N[N-]1)C1=NN=C(N2CCOCC2)N1CC1CC1	REAL250004706251	0	38	-1.0	-42.12	317.05	4.54	-37.58
C(C1=N[N-]N=N1)C1=NN=C(N2CCOCC2)N1CC1CC1	REAL250004706251	1	38	-1.0	-42.09	317.00	4.50	-37.59
CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706252	0	42	-1.0	-41.39	340.78	7.38	-34.01
CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706252	1	42	-1.0	-41.38	340.73	7.36	-34.02
C(C1=NN=N[N-]1)C1=NN=C(N2CCCCC2)N1CC1CC1	REAL250004706253	0	40	-1.0	-42.09	321.17	7.15	-34.94
C(C1=N[N-]N=N1)C1=NN=C(N2CCCCC2)N1CC1CC1	REAL250004706253	1	40	-1.0	-42.08	321.12	7.13	-34.95
CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC2CC2)C1	REAL250004706254	0	40	-1.0	-44.65	317.35	7.08	-37.57
CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC2CC2)C1	REAL250004706254	1	40	-1.0	-44.62	317.29	7.06	-37.56
COCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706255	0	40	-1.0	-42.61	331.20	4.92	-37.69
COCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706255	1	40	-1.0	-42.63	331.14	4.89	-37.74
CON(C)C1=NN=C(CCC2=N[N-]N=N2)N1CC1CC1	REAL250004706256	0	37	-1.0	-40.80	319.09	6.21	-34.59
CON(C)C1=NN=C(CCC2=NN=N[N-]2)N1CC1CC1	REAL250004706256	1	37	-1.0	-40.79	319.14	6.23	-34.56
CON(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706257	0	34	-1.0	-44.82	290.55	5.55	-39.27
CON(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706257	1	34	-1.0	-44.83	290.51	5.54	-39.29
C=C(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706258	0	40	-1.0	-41.29	329.97	6.95	-34.34
C=C(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706258	1	40	-1.0	-41.35	329.92	6.92	-34.43
C1=CC2CC1CN2C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706259	0	39	-1.0	-45.47	309.01	6.72	-38.75
C1=CC2CC1CN2C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706259	1	39	-1.0	-45.49	308.95	6.69	-38.80
CN(CCCF)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706260	0	39	-1.0	-42.49	312.29	6.80	-35.69
CN(CCCF)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706260	1	39	-1.0	-42.49	312.23	6.78	-35.71
C#CC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706261	0	39	-1.0	-43.43	328.98	6.64	-36.79
C#CC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706261	1	39	-1.0	-43.43	328.92	6.62	-36.81
C=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CC2CC2)C1	REAL250004706262	0	38	-1.0	-42.71	319.19	6.71	-36.00
C=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CC2CC2)C1	REAL250004706262	1	38	-1.0	-42.70	319.13	6.68	-36.02
C(C1=NN=N[N-]1)C1=NN=C(N2CC3CC2C3)N1CC1CC1	REAL250004706263	0	38	-1.0	-44.61	309.75	6.71	-37.90
C(C1=N[N-]N=N1)C1=NN=C(N2CC3CC2C3)N1CC1CC1	REAL250004706263	1	38	-1.0	-44.60	309.69	6.69	-37.91
C[C@@H]1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706264	0	40	-1.0	-45.45	318.50	7.02	-38.43
C[C@@H]1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706264	1	40	-1.0	-45.43	318.46	7.00	-38.43
C#CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706265	0	38	-1.0	-42.96	325.07	7.11	-35.85
C#CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706265	1	38	-1.0	-42.95	325.01	7.08	-35.87
C[C@H]1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706266	0	40	-1.0	-45.47	326.70	6.74	-38.73
C[C@H]1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706266	1	40	-1.0	-45.45	326.65	6.73	-38.72
C[C@H]1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CC1CC1	REAL250004706267	0	40	-1.0	-45.47	326.70	6.74	-38.73
C[C@H]1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CC1CC1	REAL250004706267	1	40	-1.0	-45.45	326.65	6.73	-38.72
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C1CCOC1	REAL250004706268	0	40	-1.0	-45.08	308.80	4.27	-40.81
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C1CCOC1	REAL250004706268	1	40	-1.0	-45.12	308.75	4.27	-40.85
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C1CCOC1	REAL250004706269	0	40	-1.0	-45.08	308.80	4.27	-40.81
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C1CCOC1	REAL250004706269	1	40	-1.0	-45.12	308.75	4.27	-40.85
C#CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C1CCOC1	REAL250004706270	0	36	-1.0	-44.56	294.71	4.06	-40.50
C#CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C1CCOC1	REAL250004706270	1	36	-1.0	-44.55	294.66	4.04	-40.51
C=CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1C1CCOC1	REAL250004706271	0	38	-1.0	-44.87	300.57	4.08	-40.79
C=CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1C1CCOC1	REAL250004706271	1	38	-1.0	-44.90	300.52	4.07	-40.83
C(C1=NN=N[N-]1)C1=NN=C(N2CCCC2)N1C1CCOC1	REAL250004706272	0	38	-1.0	-47.96	286.42	4.11	-43.85
C(C1=N[N-]N=N1)C1=NN=C(N2CCCC2)N1C1CCOC1	REAL250004706272	1	38	-1.0	-47.95	286.36	4.11	-43.84
CON(C)C1=NN=C(CCC2=N[N-]N=N2)N1C1CCOC1	REAL250004706273	0	38	-1.0	-40.99	311.22	3.47	-37.52
CON(C)C1=NN=C(CCC2=NN=N[N-]2)N1C1CCOC1	REAL250004706273	1	38	-1.0	-41.03	311.28	3.49	-37.54
CON(C)C1=NN=C(CC2=NN=N[N-]2)N1C1CCOC1	REAL250004706274	0	35	-1.0	-41.82	291.41	2.60	-39.22
CON(C)C1=NN=C(CC2=N[N-]N=N2)N1C1CCOC1	REAL250004706274	1	35	-1.0	-41.83	291.36	2.58	-39.25
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCSCC1	REAL250004706275	0	34	-1.0	-40.80	292.24	5.54	-35.26
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCSCC1	REAL250004706275	1	34	-1.0	-40.76	292.19	5.52	-35.24
CCN(C1=NN=C(CCC2=N[N-]N=N2)N1CCF)C(C)C	REAL250004706276	0	41	-1.0	-39.22	331.97	6.19	-33.03
CCN(C1=NN=C(CCC2=NN=N[N-]2)N1CCF)C(C)C	REAL250004706276	1	41	-1.0	-39.21	332.03	6.20	-33.01
CCN(C1=NN=C(CC2=NN=N[N-]2)N1CCF)C(C)C	REAL250004706277	0	38	-1.0	-41.77	310.54	5.43	-36.34
CCN(C1=NN=C(CC2=N[N-]N=N2)N1CCF)C(C)C	REAL250004706277	1	38	-1.0	-41.77	310.48	5.40	-36.37
CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1C	REAL250004706278	0	39	-1.0	-41.21	316.85	5.11	-36.10
CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1C	REAL250004706278	1	39	-1.0	-41.21	316.80	5.08	-36.13
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCCC21	REAL250004706279	0	37	-1.0	-40.93	306.73	5.83	-35.10
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCCC21	REAL250004706279	1	37	-1.0	-40.91	306.67	5.80	-35.11
C#CC(C)N(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706280	0	37	-1.0	-38.55	318.39	6.09	-32.46
C#CC(C)N(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706280	1	37	-1.0	-38.52	318.44	6.10	-32.42
C#CC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706281	0	34	-1.0	-39.69	282.56	5.42	-34.27
C#CC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706281	1	34	-1.0	-39.69	282.50	5.41	-34.28
CN(C1=NN=C(CCC2=N[N-]N=N2)N1CCF)C1CCC1	REAL250004706282	0	39	-1.0	-39.68	324.12	6.15	-33.53
CN(C1=NN=C(CCC2=NN=N[N-]2)N1CCF)C1CCC1	REAL250004706282	1	39	-1.0	-39.70	324.18	6.17	-33.53
CN(C1=NN=C(CC2=NN=N[N-]2)N1CCF)C1CCC1	REAL250004706283	0	36	-1.0	-41.09	304.11	5.47	-35.62
CN(C1=NN=C(CC2=N[N-]N=N2)N1CCF)C1CCC1	REAL250004706283	1	36	-1.0	-41.09	304.05	5.46	-35.63
CC1=CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)CC1	REAL250004706284	0	37	-1.0	-41.67	307.50	6.15	-35.52
CC1=CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)CC1	REAL250004706284	1	37	-1.0	-41.70	307.44	6.13	-35.57
CCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706285	0	39	-1.0	-41.58	317.75	5.81	-35.77
CCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706285	1	39	-1.0	-41.58	317.69	5.80	-35.78
C=CCN(C1=NN=C(CC2=NN=N[N-]2)N1CCF)C1CC1	REAL250004706286	0	37	-1.0	-41.17	316.35	6.52	-34.65
C=CCN(C1=NN=C(CC2=N[N-]N=N2)N1CCF)C1CC1	REAL250004706286	1	37	-1.0	-41.14	316.30	6.49	-34.65
CN(C1=NN=C(CC2=NN=N[N-]2)N1CCF)C1CCOC1	REAL250004706287	0	37	-1.0	-41.03	292.23	3.56	-37.47
CN(C1=NN=C(CC2=N[N-]N=N2)N1CCF)C1CCOC1	REAL250004706287	1	37	-1.0	-41.03	292.18	3.54	-37.49
CC(CC#N)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706288	0	36	-1.0	-45.68	295.39	5.54	-40.14
CC(CC#N)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706288	1	36	-1.0	-45.71	295.34	5.53	-40.18
FCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004706289	0	37	-1.0	-39.02	313.94	6.35	-32.67
FCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004706289	1	37	-1.0	-39.05	314.00	6.37	-32.68
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004706290	0	34	-1.0	-41.30	285.39	5.29	-36.01
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004706290	1	34	-1.0	-41.29	285.34	5.26	-36.03
CC1COCCN1C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706291	0	37	-1.0	-42.02	305.53	3.38	-38.64
CC1COCCN1C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706291	1	37	-1.0	-42.01	305.47	3.35	-38.66
CCN(CC(C)C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706292	0	41	-1.0	-42.64	327.63	5.75	-36.89
CCN(CC(C)C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706292	1	41	-1.0	-42.60	327.57	5.73	-36.87
CCCC(C)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706293	0	41	-1.0	-40.02	317.04	6.73	-33.29
CCCC(C)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706293	1	41	-1.0	-39.98	317.00	6.71	-33.27
CC1=CCCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706294	0	37	-1.0	-41.70	300.98	5.21	-36.49
CC1=CCCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706294	1	37	-1.0	-41.71	300.93	5.19	-36.52
CCCN(CCC)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706295	0	41	-1.0	-40.82	331.02	6.17	-34.65
CCCN(CCC)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706295	1	41	-1.0	-40.81	330.96	6.16	-34.65
C=CCN(CC=C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706296	0	37	-1.0	-41.95	323.81	6.00	-35.95
C=CCN(CC=C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706296	1	37	-1.0	-41.97	323.75	5.97	-36.00
CCCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706297	0	41	-1.0	-42.40	329.79	5.67	-36.73
CCCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706297	1	41	-1.0	-42.42	329.73	5.65	-36.77
C=C(C)CN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706298	0	39	-1.0	-42.22	320.42	5.28	-36.94
C=C(C)CN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706298	1	39	-1.0	-42.22	320.37	5.26	-36.96
CC1CC(C)N(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706299	0	39	-1.0	-41.48	322.80	6.14	-35.34
CC1CC(C)N(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706299	1	39	-1.0	-41.51	322.74	6.12	-35.39
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC1C2	REAL250004706300	0	37	-1.0	-43.58	292.18	4.94	-38.64
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC1C2	REAL250004706300	1	37	-1.0	-43.60	292.12	4.92	-38.68
CCC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706301	0	39	-1.0	-42.58	303.94	5.69	-36.89
CCC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706301	1	39	-1.0	-42.59	303.88	5.67	-36.92
CCN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706302	0	39	-1.0	-41.58	317.75	5.81	-35.77
CCN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706302	1	39	-1.0	-41.58	317.69	5.80	-35.78
C#CCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706303	0	37	-1.0	-39.26	321.00	6.41	-32.85
C#CCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706303	1	37	-1.0	-39.27	321.05	6.42	-32.85
C#CCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706304	0	34	-1.0	-40.55	299.72	5.65	-34.90
C#CCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706304	1	34	-1.0	-40.57	299.66	5.62	-34.95
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706305	0	38	-1.0	-39.46	307.86	5.70	-33.76
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706305	1	38	-1.0	-39.46	307.92	5.71	-33.75
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706306	0	35	-1.0	-39.68	285.31	5.24	-34.44
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706306	1	35	-1.0	-39.67	285.26	5.23	-34.44
CCCN(CC)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706307	0	41	-1.0	-39.74	329.66	5.65	-34.09
CCCN(CC)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706307	1	41	-1.0	-39.76	329.71	5.67	-34.09
CCCN(CC)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706308	0	38	-1.0	-42.51	308.29	4.89	-37.62
CCCN(CC)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706308	1	38	-1.0	-42.49	308.24	4.86	-37.63
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)CCO1	REAL250004706309	0	37	-1.0	-41.96	310.14	3.96	-38.00
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)CCO1	REAL250004706309	1	37	-1.0	-41.92	310.08	3.93	-37.99
CN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706310	0	39	-1.0	-38.56	330.17	6.57	-31.99
CN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706310	1	39	-1.0	-38.57	330.23	6.58	-31.99
CN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706311	0	36	-1.0	-40.38	309.03	5.76	-34.62
CN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706311	1	36	-1.0	-40.36	308.97	5.73	-34.63
CC(C)CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706312	0	41	-1.0	-39.60	324.32	6.51	-33.09
CC(C)CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706312	1	41	-1.0	-39.64	324.38	6.53	-33.11
CN(CC(C)(C)C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706313	0	41	-1.0	-40.30	331.67	6.50	-33.80
CN(CC(C)(C)C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706313	1	41	-1.0	-40.27	331.61	6.47	-33.80
CN(CC1CC1)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706314	0	39	-1.0	-38.56	330.17	6.57	-31.99
CN(CC1CC1)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706314	1	39	-1.0	-38.57	330.23	6.58	-31.99
CN(CC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706315	0	36	-1.0	-40.38	309.03	5.76	-34.62
CN(CC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706315	1	36	-1.0	-40.36	308.97	5.73	-34.63
CN(CCC1CC1)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706316	0	39	-1.0	-40.46	330.66	6.53	-33.93
CN(CCC1CC1)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706316	1	39	-1.0	-40.49	330.72	6.55	-33.94
COCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706317	0	39	-1.0	-39.90	318.93	4.30	-35.60
COCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706317	1	39	-1.0	-39.92	318.98	4.31	-35.61
CC(C)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706318	0	41	-1.0	-38.96	331.82	6.64	-32.32
CC(C)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706318	1	41	-1.0	-38.95	331.88	6.65	-32.30
CC(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706319	0	38	-1.0	-40.28	318.78	5.90	-34.38
CC(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706319	1	38	-1.0	-40.30	318.73	5.88	-34.42
CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706320	0	38	-1.0	-39.46	307.86	5.70	-33.76
CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706320	1	38	-1.0	-39.46	307.92	5.71	-33.75
CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706321	0	35	-1.0	-39.68	285.31	5.24	-34.44
CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706321	1	35	-1.0	-39.67	285.26	5.23	-34.44
C#CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706322	0	34	-1.0	-39.33	294.00	5.46	-33.87
C#CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706322	1	34	-1.0	-39.32	294.06	5.47	-33.85
C#CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706323	0	31	-1.0	-39.39	271.35	5.00	-34.39
C#CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706323	1	31	-1.0	-39.33	271.29	4.98	-34.35
C=CCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706324	0	36	-1.0	-39.50	299.72	5.49	-34.01
C=CCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706324	1	36	-1.0	-39.51	299.77	5.50	-34.01
C=CCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706325	0	33	-1.0	-40.50	290.71	4.80	-35.70
C=CCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706325	1	33	-1.0	-40.52	290.65	4.78	-35.74
CC1(F)CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706326	0	36	-1.0	-45.62	302.26	5.53	-40.09
CC1(F)CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706326	1	36	-1.0	-45.60	302.32	5.56	-40.04
FCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706327	0	36	-1.0	-40.21	294.47	5.47	-34.74
FCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706327	1	36	-1.0	-40.24	294.53	5.49	-34.75
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706328	0	33	-1.0	-40.86	267.54	4.81	-36.05
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706328	1	33	-1.0	-40.82	267.49	4.79	-36.03
CC1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706329	0	39	-1.0	-40.97	322.00	6.13	-34.84
CC1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706329	1	39	-1.0	-40.95	321.95	6.11	-34.84
FCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004706330	0	37	-1.0	-39.87	313.54	3.86	-36.01
FCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004706330	1	37	-1.0	-39.87	313.60	3.88	-35.99
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004706331	0	34	-1.0	-41.61	292.11	3.11	-38.50
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004706331	1	34	-1.0	-41.61	292.06	3.09	-38.52
CCCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706332	0	41	-1.0	-39.47	334.63	6.64	-32.83
CCCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706332	1	41	-1.0	-39.45	334.69	6.65	-32.80
CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706333	0	38	-1.0	-39.54	306.81	6.02	-33.52
CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706333	1	38	-1.0	-39.54	306.75	6.01	-33.53
CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)CC1	REAL250004706334	0	39	-1.0	-41.61	318.88	6.25	-35.36
CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)CC1	REAL250004706334	1	39	-1.0	-41.66	318.82	6.22	-35.44
C=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)CC1	REAL250004706335	0	37	-1.0	-40.84	313.81	6.01	-34.83
C=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)CC1	REAL250004706335	1	37	-1.0	-40.82	313.75	5.98	-34.84
CC1(C)CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706336	0	39	-1.0	-41.14	316.78	5.88	-35.26
CC1(C)CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706336	1	39	-1.0	-41.14	316.72	5.86	-35.28
CO[C@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706337	0	37	-1.0	-43.27	303.45	3.98	-39.29
CO[C@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706337	1	37	-1.0	-43.34	303.51	3.99	-39.35
CO[C@@H]1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706338	0	37	-1.0	-43.68	304.24	3.90	-39.78
CO[C@@H]1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706338	1	37	-1.0	-43.64	304.30	3.92	-39.72
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)CC1C	REAL250004706339	0	39	-1.0	-41.39	311.62	5.81	-35.58
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)CC1C	REAL250004706339	1	39	-1.0	-41.37	311.57	5.79	-35.58
FCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004706340	0	39	-1.0	-38.92	322.62	6.30	-32.62
FCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004706340	1	39	-1.0	-38.95	322.67	6.32	-32.63
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004706341	0	36	-1.0	-40.51	297.11	5.59	-34.92
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004706341	1	36	-1.0	-40.49	297.05	5.57	-34.92
CC(C#N)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706342	0	36	-1.0	-45.14	319.05	5.52	-39.62
CC(C#N)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706342	1	36	-1.0	-45.11	319.00	5.50	-39.61
O=C1CN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)CCN1	REAL250004706343	0	34	-1.0	-48.89	290.77	1.51	-47.38
O=C1CN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)CCN1	REAL250004706343	1	34	-1.0	-48.90	290.71	1.47	-47.43
CCOCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706344	0	39	-1.0	-40.63	319.04	4.52	-36.11
CCOCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706344	1	39	-1.0	-40.97	318.30	4.53	-36.44
CCC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706345	0	39	-1.0	-41.60	321.84	6.17	-35.43
CCC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706345	1	39	-1.0	-41.61	321.78	6.15	-35.46
CN(CC(C)(C)C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706346	0	41	-1.0	-40.30	331.67	6.50	-33.80
CN(CC(C)(C)C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706346	1	41	-1.0	-40.27	331.61	6.47	-33.80
C=C1CCCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706347	0	37	-1.0	-40.47	309.65	6.02	-34.45
C=C1CCCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706347	1	37	-1.0	-40.48	309.59	6.02	-34.46
CCC(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706348	0	41	-1.0	-40.18	337.01	6.57	-33.61
CCC(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706348	1	41	-1.0	-40.17	336.96	6.54	-33.63
CC1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2CCF)C1	REAL250004706349	0	39	-1.0	-39.94	309.10	5.96	-33.98
CC1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2CCF)C1	REAL250004706349	1	39	-1.0	-39.95	309.15	5.98	-33.97
CC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706350	0	36	-1.0	-41.53	296.05	5.54	-35.99
CC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706350	1	36	-1.0	-41.51	295.99	5.52	-35.99
COCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706351	0	39	-1.0	-41.21	325.02	4.18	-37.03
COCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706351	1	39	-1.0	-41.20	325.07	4.19	-37.01
COCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706352	0	36	-1.0	-40.97	296.45	3.55	-37.42
COCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706352	1	36	-1.0	-40.74	297.19	3.55	-37.19
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCCC1	REAL250004706353	0	39	-1.0	-40.77	307.18	5.90	-34.87
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCCC1	REAL250004706353	1	39	-1.0	-40.75	307.13	5.89	-34.86
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCOCC1	REAL250004706354	0	37	-1.0	-40.78	306.98	3.65	-37.13
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCOCC1	REAL250004706354	1	37	-1.0	-40.82	306.92	3.62	-37.20
CON(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706355	0	33	-1.0	-39.12	277.57	4.95	-34.17
CON(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706355	1	33	-1.0	-39.11	277.63	4.97	-34.14
CON(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706356	0	30	-1.0	-40.12	255.55	4.43	-35.69
CON(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706356	1	30	-1.0	-40.12	255.49	4.41	-35.71
COC1(C)CN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706357	0	37	-1.0	-42.51	307.70	3.34	-39.17
COC1(C)CN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706357	1	37	-1.0	-42.54	307.76	3.37	-39.17
CC1(C)CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706358	0	39	-1.0	-41.18	311.69	5.49	-35.69
CC1(C)CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706358	1	39	-1.0	-41.13	311.64	5.48	-35.65
CC1CN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)CCO1	REAL250004706359	0	37	-1.0	-41.96	310.14	3.96	-38.00
CC1CN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)CCO1	REAL250004706359	1	37	-1.0	-41.92	310.08	3.93	-37.99
CN1C=CC(NC2=NN=C(CC3=NN=N[N-]3)N2CCF)=N1	REAL250004706360	0	33	-1.0	-45.54	294.65	6.63	-38.91
CN1C=CC(NC2=NN=C(CC3=N[N-]N=N3)N2CCF)=N1	REAL250004706360	1	33	-1.0	-45.52	294.59	6.61	-38.91
CN1C=C(NC2=NN=C(CC3=NN=N[N-]3)N2CCF)C=N1	REAL250004706361	0	33	-1.0	-48.13	289.47	5.74	-42.39
CN1C=C(NC2=NN=C(CC3=N[N-]N=N3)N2CCF)C=N1	REAL250004706361	1	33	-1.0	-48.12	289.42	5.73	-42.39
CC(C1CC1)N(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706362	0	39	-1.0	-40.74	325.75	5.58	-35.16
CC(C1CC1)N(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706362	1	39	-1.0	-40.75	325.69	5.55	-35.20
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC2C1	REAL250004706363	0	37	-1.0	-41.29	303.05	6.05	-35.24
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC2C1	REAL250004706363	1	37	-1.0	-41.33	302.99	6.03	-35.30
CCC(C)N(CC)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706364	0	41	-1.0	-41.92	330.69	4.71	-37.21
CCC(C)N(CC)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706364	1	41	-1.0	-41.92	330.64	4.68	-37.24
C=C(C)CN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706365	0	39	-1.0	-39.15	318.51	6.08	-33.07
C=C(C)CN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706365	1	39	-1.0	-39.12	318.56	6.10	-33.02
C=C(C)CN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706366	0	36	-1.0	-40.32	309.02	5.34	-34.98
C=C(C)CN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706366	1	36	-1.0	-40.35	308.96	5.32	-35.03
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CC2C1	REAL250004706367	0	37	-1.0	-40.86	310.47	6.30	-34.56
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CC2C1	REAL250004706367	1	37	-1.0	-40.83	310.42	6.28	-34.55
CC12CC(C1)CN2C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706368	0	37	-1.0	-43.74	299.13	5.60	-38.14
CC12CC(C1)CN2C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706368	1	37	-1.0	-43.71	299.05	5.58	-38.13
CN1C=C(NC2=NN=C(CC3=NN=N[N-]3)N2CCF)C=N1	REAL250004706369	0	33	-1.0	-48.13	289.47	5.74	-42.39
CN1C=C(NC2=NN=C(CC3=N[N-]N=N3)N2CCF)C=N1	REAL250004706369	1	33	-1.0	-48.12	289.42	5.73	-42.39
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C=CC1C2	REAL250004706370	0	35	-1.0	-42.75	293.28	5.54	-37.21
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C=CC1C2	REAL250004706370	1	35	-1.0	-42.73	293.22	5.52	-37.21
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(CF)C1	REAL250004706371	0	36	-1.0	-41.43	302.28	5.61	-35.82
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(CF)C1	REAL250004706371	1	36	-1.0	-41.43	302.35	5.63	-35.80
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(F)CC1	REAL250004706372	0	36	-1.0	-40.17	307.47	5.60	-34.57
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(F)CC1	REAL250004706372	1	36	-1.0	-40.13	307.53	5.63	-34.50
CN(CCCF)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706373	0	35	-1.0	-39.67	291.90	5.38	-34.29
CN(CCCF)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706373	1	35	-1.0	-39.68	291.85	5.37	-34.31
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004706374	0	37	-1.0	-41.62	295.38	6.16	-35.46
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004706374	1	37	-1.0	-41.59	295.32	6.13	-35.46
C#CCN(CCO)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706375	0	35	-1.0	-44.45	308.21	1.76	-42.69
C#CCN(CCO)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706375	1	35	-1.0	-44.42	308.15	1.75	-42.67
C[C@]12C[C@H]1CN(C1=NN=C(CC3=NN=N[N-]3)N1CCF)C2	REAL250004706376	0	37	-1.0	-40.59	309.23	6.10	-34.49
C[C@]12C[C@H]1CN(C1=NN=C(CC3=N[N-]N=N3)N1CCF)C2	REAL250004706376	1	37	-1.0	-40.59	309.18	6.08	-34.51
C#CC1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706377	0	35	-1.0	-42.57	293.62	5.82	-36.75
C#CC1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706377	1	35	-1.0	-42.55	293.56	5.80	-36.75
C=C1CCN(C2=NN=C(CCC3=N[N-]N=N3)N2CCF)C1	REAL250004706378	0	37	-1.0	-39.35	311.60	5.98	-33.37
C=C1CCN(C2=NN=C(CCC3=NN=N[N-]3)N2CCF)C1	REAL250004706378	1	37	-1.0	-39.34	311.66	6.00	-33.34
C=C1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706379	0	34	-1.0	-41.50	284.74	5.32	-36.18
C=C1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706379	1	34	-1.0	-41.49	284.66	5.30	-36.19
C=CCN(CCC)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706380	0	39	-1.0	-40.58	328.63	6.43	-34.15
C=CCN(CCC)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706380	1	39	-1.0	-40.55	328.57	6.40	-34.15
C=CCCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706381	0	39	-1.0	-39.60	319.62	6.59	-33.01
C=CCCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706381	1	39	-1.0	-39.65	319.56	6.57	-33.08
FCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706382	0	37	-1.0	-40.04	307.43	6.09	-33.95
FCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706382	1	37	-1.0	-40.06	307.49	6.10	-33.96
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706383	0	34	-1.0	-42.64	285.98	5.33	-37.31
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706383	1	34	-1.0	-42.66	285.93	5.30	-37.36
C[C@@H]1CN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C[C@@H]1F	REAL250004706384	0	36	-1.0	-39.84	300.86	5.55	-34.29
C[C@@H]1CN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C[C@@H]1F	REAL250004706384	1	36	-1.0	-39.79	300.92	5.58	-34.21
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC12CC2	REAL250004706385	0	37	-1.0	-41.30	306.64	5.36	-35.94
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC12CC2	REAL250004706385	1	37	-1.0	-41.29	306.58	5.34	-35.95
COC1CCN(C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706386	0	37	-1.0	-44.14	305.85	3.71	-40.43
COC1CCN(C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706386	1	37	-1.0	-44.15	305.90	3.73	-40.42
C=C1CC(N(C)C2=NN=C(CC3=NN=N[N-]3)N2CCF)C1	REAL250004706387	0	37	-1.0	-42.71	307.25	5.98	-36.73
C=C1CC(N(C)C2=NN=C(CC3=N[N-]N=N3)N2CCF)C1	REAL250004706387	1	37	-1.0	-42.74	307.19	5.96	-36.78
C[C@@H]1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706388	0	39	-1.0	-40.09	317.85	6.19	-33.90
C[C@@H]1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706388	1	39	-1.0	-40.08	317.91	6.20	-33.88
C[C@@H]1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706389	0	36	-1.0	-42.45	302.84	5.31	-37.14
C[C@@H]1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706389	1	36	-1.0	-42.44	302.79	5.29	-37.15
C#CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706390	0	37	-1.0	-41.25	318.91	6.37	-34.88
C#CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706390	1	37	-1.0	-41.24	318.97	6.38	-34.86
C#CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706391	0	34	-1.0	-41.22	291.09	5.75	-35.47
C#CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706391	1	34	-1.0	-41.24	291.04	5.74	-35.50
CC1(C)C=CCN1C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706392	0	37	-1.0	-40.88	306.91	4.68	-36.20
CC1(C)C=CCN1C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706392	1	37	-1.0	-40.88	306.85	4.66	-36.22
C[C@H]1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706393	0	39	-1.0	-40.37	318.99	6.39	-33.98
C[C@H]1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706393	1	39	-1.0	-40.36	319.05	6.41	-33.95
C[C@H]1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706394	0	36	-1.0	-42.16	297.45	5.65	-36.51
C[C@H]1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706394	1	36	-1.0	-42.13	297.39	5.62	-36.51
C[C@H]1CCCN1C1=NN=C(CCC2=N[N-]N=N2)N1CCF	REAL250004706395	0	39	-1.0	-40.37	318.99	6.39	-33.98
C[C@H]1CCCN1C1=NN=C(CCC2=NN=N[N-]2)N1CCF	REAL250004706395	1	39	-1.0	-40.36	319.05	6.41	-33.95
C[C@H]1CCCN1C1=NN=C(CC2=NN=N[N-]2)N1CCF	REAL250004706396	0	36	-1.0	-42.16	297.45	5.65	-36.51
C[C@H]1CCCN1C1=NN=C(CC2=N[N-]N=N2)N1CCF	REAL250004706396	1	36	-1.0	-42.13	297.39	5.62	-36.51
FCCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004706397	0	35	-1.0	-45.21	286.97	3.16	-42.05
FCCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@H]2C[C@@H]1CO2	REAL250004706397	1	35	-1.0	-45.18	286.92	3.14	-42.04
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)C(C)C	REAL250004706398	0	40	-1.0	-42.98	331.22	6.57	-36.41
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)C(C)C	REAL250004706398	1	40	-1.0	-42.93	331.17	6.55	-36.38
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCCC21	REAL250004706399	0	39	-1.0	-42.36	327.42	6.97	-35.39
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCCC21	REAL250004706399	1	39	-1.0	-42.34	327.36	6.95	-35.39
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)C(C)C#C	REAL250004706400	0	39	-1.0	-39.43	339.05	7.22	-32.21
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)C(C)C#C	REAL250004706400	1	39	-1.0	-39.43	339.10	7.24	-32.19
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C(C)C#C	REAL250004706401	0	36	-1.0	-41.49	318.13	6.50	-34.99
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C(C)C#C	REAL250004706401	1	36	-1.0	-41.46	318.03	6.46	-35.00
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CCC1	REAL250004706402	0	38	-1.0	-42.42	324.79	6.62	-35.80
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CCC1	REAL250004706402	1	38	-1.0	-42.40	324.73	6.60	-35.80
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=C(C)CC1	REAL250004706403	0	39	-1.0	-42.93	328.19	7.29	-35.64
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=C(C)CC1	REAL250004706403	1	39	-1.0	-42.95	328.12	7.27	-35.68
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(CC=C)C1CC1	REAL250004706404	0	39	-1.0	-43.08	322.96	7.65	-35.43
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(CC=C)C1CC1	REAL250004706404	1	39	-1.0	-43.09	322.91	7.65	-35.44
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C(C)CC#N	REAL250004706405	0	38	-1.0	-47.45	330.90	6.60	-40.85
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C(C)CC#N	REAL250004706405	1	38	-1.0	-47.50	330.87	6.57	-40.93
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004706406	0	39	-1.0	-40.16	327.60	7.20	-32.96
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004706406	1	39	-1.0	-40.18	327.66	7.21	-32.97
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CCC1	REAL250004706407	0	36	-1.0	-43.07	309.14	6.77	-36.30
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CCC1	REAL250004706407	1	36	-1.0	-43.10	309.09	6.75	-36.35
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC=C(C)C1	REAL250004706408	0	39	-1.0	-44.02	321.66	6.35	-37.67
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC=C(C)C1	REAL250004706408	1	39	-1.0	-44.03	321.61	6.34	-37.69
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(CC=C)CC=C	REAL250004706409	0	39	-1.0	-43.32	344.49	7.15	-36.17
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(CC=C)CC=C	REAL250004706409	1	39	-1.0	-43.34	344.44	7.13	-36.21
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC1C2	REAL250004706410	0	39	-1.0	-45.78	312.86	6.07	-39.71
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC1C2	REAL250004706410	1	39	-1.0	-45.76	312.81	6.05	-39.71
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N(CC)CC#C	REAL250004706411	0	39	-1.0	-40.27	341.71	7.55	-32.72
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N(CC)CC#C	REAL250004706411	1	39	-1.0	-40.25	341.76	7.56	-32.69
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CC#C	REAL250004706412	0	36	-1.0	-41.88	320.35	6.79	-35.09
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CC#C	REAL250004706412	1	36	-1.0	-41.88	320.30	6.77	-35.11
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004706413	0	40	-1.0	-40.55	333.82	7.00	-33.55
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004706413	1	40	-1.0	-40.56	333.87	7.01	-33.55
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004706414	0	37	-1.0	-41.73	319.67	6.15	-35.58
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004706414	1	37	-1.0	-41.74	319.60	6.12	-35.62
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(CC)CCC	REAL250004706415	0	40	-1.0	-43.61	328.98	6.03	-37.58
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(CC)CCC	REAL250004706415	1	40	-1.0	-43.56	328.93	6.00	-37.56
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004706416	0	38	-1.0	-41.57	329.71	6.90	-34.67
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004706416	1	38	-1.0	-41.57	329.65	6.88	-34.69
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC1CC1	REAL250004706417	0	38	-1.0	-41.57	329.71	6.90	-34.67
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC1CC1	REAL250004706417	1	38	-1.0	-41.57	329.65	6.88	-34.69
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)C	REAL250004706418	0	40	-1.0	-41.56	339.73	7.20	-34.36
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)C	REAL250004706418	1	40	-1.0	-41.54	339.67	7.17	-34.37
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004706419	0	40	-1.0	-40.55	333.82	7.00	-33.55
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004706419	1	40	-1.0	-40.56	333.87	7.01	-33.55
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCC	REAL250004706420	0	37	-1.0	-41.73	319.67	6.15	-35.58
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCC	REAL250004706420	1	37	-1.0	-41.74	319.60	6.12	-35.62
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC#C	REAL250004706421	0	36	-1.0	-40.37	319.94	6.76	-33.61
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC#C	REAL250004706421	1	36	-1.0	-40.39	320.00	6.78	-33.61
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC#C	REAL250004706422	0	33	-1.0	-41.53	305.45	5.89	-35.64
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC#C	REAL250004706422	1	33	-1.0	-41.49	305.36	5.87	-35.62
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)CC=C	REAL250004706423	0	38	-1.0	-40.52	320.43	6.64	-33.88
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)CC=C	REAL250004706423	1	38	-1.0	-40.54	320.48	6.65	-33.89
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC=C	REAL250004706424	0	35	-1.0	-41.66	311.40	5.94	-35.72
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC=C	REAL250004706424	1	35	-1.0	-41.63	311.35	5.92	-35.71
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706425	0	38	-1.0	-41.12	315.15	6.61	-34.51
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706425	1	38	-1.0	-41.15	315.21	6.63	-34.52
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1	REAL250004706426	0	35	-1.0	-43.10	288.23	5.95	-37.15
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1	REAL250004706426	1	35	-1.0	-43.09	288.17	5.93	-37.16
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCOCC1	REAL250004706427	0	36	-1.0	-42.65	312.81	4.26	-38.39
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCOCC1	REAL250004706427	1	36	-1.0	-42.62	312.75	4.23	-38.39
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCC	REAL250004706428	0	40	-1.0	-41.57	341.17	6.93	-34.64
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCC	REAL250004706428	1	40	-1.0	-41.57	341.10	6.90	-34.67
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(=C)CC1	REAL250004706429	0	39	-1.0	-41.98	334.49	7.15	-34.83
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(=C)CC1	REAL250004706429	1	39	-1.0	-41.94	334.43	7.13	-34.81
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCCC1	REAL250004706430	0	38	-1.0	-42.81	317.80	6.73	-36.08
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCCC1	REAL250004706430	1	38	-1.0	-42.80	317.74	6.72	-36.08
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(C)C#N	REAL250004706431	0	38	-1.0	-46.07	339.70	6.65	-39.42
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(C)C#N	REAL250004706431	1	38	-1.0	-46.02	339.65	6.62	-39.40
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC(=C)C1	REAL250004706432	0	39	-1.0	-43.06	330.35	7.18	-35.88
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC(=C)C1	REAL250004706432	1	39	-1.0	-43.03	330.29	7.15	-35.88
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(C)C1	REAL250004706433	0	38	-1.0	-42.83	316.74	6.68	-36.15
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(C)C1	REAL250004706433	1	38	-1.0	-42.87	316.68	6.66	-36.21
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCOC	REAL250004706434	0	38	-1.0	-42.73	331.57	4.46	-38.27
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCOC	REAL250004706434	1	38	-1.0	-42.73	331.51	4.43	-38.30
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004706435	0	35	-1.0	-40.16	306.76	6.08	-34.08
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004706435	1	35	-1.0	-40.16	306.81	6.10	-34.06
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)OC	REAL250004706436	0	32	-1.0	-43.11	279.80	5.42	-37.69
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)OC	REAL250004706436	1	32	-1.0	-43.14	279.74	5.40	-37.74
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1NC1=NN(C)C=C1	REAL250004706437	0	35	-1.0	-46.51	315.34	7.77	-38.74
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1NC1=NN(C)C=C1	REAL250004706437	1	35	-1.0	-46.50	315.29	7.74	-38.76
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1NC1=CN(C)N=C1	REAL250004706438	0	35	-1.0	-49.29	315.56	6.79	-42.50
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1NC1=CN(C)N=C1	REAL250004706438	1	35	-1.0	-49.30	315.51	6.76	-42.54
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CCC2C1	REAL250004706439	0	39	-1.0	-42.60	323.74	7.20	-35.40
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CCC2C1	REAL250004706439	1	39	-1.0	-42.54	323.69	7.17	-35.37
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CC(=C)C	REAL250004706440	0	38	-1.0	-41.55	329.71	6.49	-35.06
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CC(=C)C	REAL250004706440	1	38	-1.0	-41.53	329.65	6.46	-35.07
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC2CC2C1	REAL250004706441	0	39	-1.0	-41.97	331.14	7.45	-34.52
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC2CC2C1	REAL250004706441	1	39	-1.0	-41.99	331.08	7.42	-34.57
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1(C)C2	REAL250004706442	0	39	-1.0	-45.97	319.82	6.74	-39.23
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1(C)C2	REAL250004706442	1	39	-1.0	-45.94	319.75	6.72	-39.22
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1NC1=CN(C)N=C1	REAL250004706443	0	35	-1.0	-49.29	315.56	6.79	-42.50
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1NC1=CN(C)N=C1	REAL250004706443	1	35	-1.0	-49.30	315.51	6.76	-42.54
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2C=CC1C2	REAL250004706444	0	37	-1.0	-43.84	313.95	6.67	-37.17
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2C=CC1C2	REAL250004706444	1	37	-1.0	-43.80	313.89	6.65	-37.15
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)CCCF	REAL250004706445	0	37	-1.0	-42.29	322.19	6.33	-35.96
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)CCCF	REAL250004706445	1	37	-1.0	-42.30	322.13	6.31	-35.99
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004706446	0	39	-1.0	-44.96	315.95	7.20	-37.76
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2CC[C@@H]2C1	REAL250004706446	1	39	-1.0	-44.96	315.90	7.18	-37.78
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004706447	0	39	-1.0	-43.22	329.92	7.24	-35.98
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1C[C@@H]2C[C@]2(C)C1	REAL250004706447	1	39	-1.0	-43.23	329.86	7.23	-36.00
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC1C#C	REAL250004706448	0	37	-1.0	-44.77	314.28	6.95	-37.82
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC1C#C	REAL250004706448	1	37	-1.0	-44.75	314.22	6.92	-37.83
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CCC(=C)C1	REAL250004706449	0	39	-1.0	-40.44	332.29	7.13	-33.31
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CCC(=C)C1	REAL250004706449	1	39	-1.0	-40.43	332.34	7.14	-33.29
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC(=C)C1	REAL250004706450	0	36	-1.0	-44.00	305.42	6.47	-37.53
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC(=C)C1	REAL250004706450	1	36	-1.0	-43.98	305.36	6.44	-37.54
C#CCCN1C(CCC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706451	0	39	-1.0	-40.83	328.12	7.22	-33.61
C#CCCN1C(CCC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706451	1	39	-1.0	-40.84	328.17	7.24	-33.60
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC2CC1C2	REAL250004706452	0	36	-1.0	-43.72	306.66	6.46	-37.26
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC2CC1C2	REAL250004706452	1	36	-1.0	-43.76	306.61	6.44	-37.32
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCCC12CC2	REAL250004706453	0	39	-1.0	-43.77	327.33	6.51	-37.26
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCCC12CC2	REAL250004706453	1	39	-1.0	-43.79	327.27	6.48	-37.31
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N(C)C1CC(=C)C1	REAL250004706454	0	39	-1.0	-43.74	327.94	7.13	-36.61
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N(C)C1CC(=C)C1	REAL250004706454	1	39	-1.0	-43.74	327.88	7.11	-36.63
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@H]1C	REAL250004706455	0	38	-1.0	-44.60	302.73	6.06	-38.54
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@H]1C	REAL250004706455	1	38	-1.0	-44.62	302.68	6.05	-38.57
C#CCCN(C)C1=NN=C(CCC2=N[N-]N=N2)N1CCC#C	REAL250004706456	0	39	-1.0	-42.17	339.59	7.51	-34.66
C#CCCN(C)C1=NN=C(CCC2=NN=N[N-]2)N1CCC#C	REAL250004706456	1	39	-1.0	-42.17	339.64	7.52	-34.65
C#CCCN(C)C1=NN=C(CC2=NN=N[N-]2)N1CCC#C	REAL250004706457	0	36	-1.0	-42.88	325.47	6.66	-36.22
C#CCCN(C)C1=NN=C(CC2=N[N-]N=N2)N1CCC#C	REAL250004706457	1	36	-1.0	-42.86	325.38	6.63	-36.23
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CC=CC1(C)C	REAL250004706458	0	39	-1.0	-43.02	327.63	5.82	-37.20
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CC=CC1(C)C	REAL250004706458	1	39	-1.0	-42.95	327.58	5.80	-37.15
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706459	0	38	-1.0	-43.09	316.41	5.88	-37.21
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706459	1	38	-1.0	-43.11	316.36	5.86	-37.25
C#CCCN1C(CC2=NN=N[N-]2)=NN=C1N1CCC[C@@H]1C	REAL250004706460	0	38	-1.0	-43.09	316.41	5.88	-37.21
C#CCCN1C(CC2=N[N-]N=N2)=NN=C1N1CCC[C@@H]1C	REAL250004706460	1	38	-1.0	-43.11	316.36	5.86	-37.25