Index	SMILES	Probability	Label
Compound_1	COc1ccc2c(c1)cc[nH]2	1.0	1.0
Compound_2	CC(=O)OCc1ccccn1	0.27	0.0
Compound_3	c1ccc(cc1)c1cccnc1	0.99	1.0
Compound_4	C1CCc2c(C1)nccc2	0.71	1.0
Compound_5	CCn1ccc2c1cccc2	0.67	1.0
Compound_6	COc1ccc2c(c1)cc([nH]2)C	0.99	1.0
Compound_7	Cc1ncc2c(c1)cccc2	0.99	1.0
Compound_8	c1ccc2c(c1)cncc2	1.0	1.0
Compound_9	Cc1cc(C)c2c(n1)cccc2	0.99	1.0
Compound_10	N#Cc1ccc2c(n1)cccc2	0.99	1.0
Compound_11	N#Cc1ccc2c(c1)[nH]cc2	0.95	1.0
Compound_12	CCC#Cc1ccc(nc1)C	0.93	1.0
Compound_13	COC(=O)Cc1ccccn1	0.09	0.0
Compound_14	Cc1nccc2c1cccc2	0.99	1.0
Compound_15	Clc1ccc(cn1)C	0.98	1.0
Compound_16	CCC1=C(C)C(=O)NC1=O	0.55	1.0
Compound_17	CCc1c(C)nnc2c1cccc2	0.89	1.0
Compound_18	Nc1ccc2c(c1)ccnc2	0.95	1.0
Compound_19	Cc1nc2ccccc2nc1C	0.95	1.0
Compound_20	Cc1ccc(c2c1nccc2)C	0.99	1.0
Compound_21	c1ccc2c(c1)ocn2	0.84	1.0
Compound_22	c1ccc2n(c1)ccc2	0.86	1.0
Compound_23	c1ccc2n(c1)ccn2	0.19	0.0
Compound_24	N#Cc1cccc2c1ccnc2	0.99	1.0
Compound_25	Cc1c(C)[nH]oc1=O	0.1	0.0
Compound_26	Cc1cccc2c1n[nH]n2	0.71	1.0
Compound_27	CCOc1cc2c([nH]1)cccc2	0.86	1.0
Compound_28	CCc1nc2ccccc2nc1C	0.91	1.0
Compound_29	O=C1c2ccccc2c2c1cccn2	0.96	1.0
Compound_30	Cn1cccc1c1cccnc1	0.33	0.0
Compound_31	OCn1cncc1	0.41	0.0
Compound_32	Cc1ccc2c(c1)cncc2	0.99	1.0
Compound_33	Cc1cnc2c(c1)C(=O)CCC2	0.57	1.0
Compound_34	COc1ccnc2c1cccc2	0.99	1.0
Compound_35	Cc1cccc2c1nccc2	0.99	1.0
Compound_36	Cc1cnc2c(c1)cccc2	0.99	1.0
Compound_37	Cc1ccc2c(c1)nccc2	0.99	1.0
Compound_38	Clc1nc2c(o1)cccc2	0.99	1.0
Compound_39	n1ccc(cc1)CCn1cccc1	0.17	0.0
Compound_40	Cc1cccc2c1cccn2	0.99	1.0
Compound_41	Cc1ccn2c1cccc2	0.91	1.0
Compound_42	Cc1cc2n(c1)c(C)ccc2	0.82	1.0
Compound_43	Cc1ccc2c(c1)ccc(n2)C	0.99	1.0
Compound_44	Cc1ccc2c(n1)cccc2	0.99	1.0
Compound_45	c1ccc2c(c1)n[nH]n2	0.8	1.0
Compound_46	Cc1ccncc1	0.97	1.0
Compound_47	O=C(c1cccnc1)OCCc1ccccc1	0.31	0.0
Compound_48	Cc1cncc(n1)C	0.89	1.0
Compound_49	Cc1ncc(nc1)C	0.87	1.0
Compound_50	CCc1cnccn1	0.79	1.0
Compound_51	Cc1ncccc1C	0.94	1.0
Compound_52	Cc1ccc(cn1)C	0.97	1.0
Compound_53	CCc1cccnc1	0.96	1.0
Compound_54	Cc1ccc(c(n1)C)C	0.96	1.0
Compound_55	CCc1cnc(cn1)C	0.63	1.0
Compound_56	N#Cc1cccnc1	0.9	1.0
Compound_57	Ic1cccnc1	0.98	1.0
Compound_58	c1ccc2c(c1)nccn2	0.98	1.0
Compound_59	c1ccc2c(c1)snc2	0.95	1.0
Compound_60	c1ccc2c(c1)[nH]cc2	0.81	1.0
Compound_61	Cc1cccc2c1nccn2	0.92	1.0
Compound_62	Cc1ncnc2c1cccc2	0.98	1.0
Compound_63	N#Cc1ccc(cc1)OC(=O)c1cccnc1	0.74	1.0
Compound_64	Cc1c[nH]c2c1cccc2	1.0	1.0
Compound_65	Cc1ccc2c(c1)cccn2	0.99	1.0
Compound_66	CS(=O)c1ccccn1	0.85	1.0
Compound_67	Cc1[nH]c2c(c1C)cccn2	0.72	1.0
Compound_68	CSc1nc2c(s1)cccc2	0.98	1.0
Compound_69	C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C	0.02	0.0
Compound_70	Nc1ccc2n(c1)ccn2	0.2	0.0
Compound_71	C1CCc2c(C1)nc1c(c2)CCCC1	0.79	1.0
Compound_72	CCNc1nc(NC(C)C)nc(n1)Cl	0.96	1.0
Compound_73	O=Cc1c[nH]c2c1cccc2	0.97	1.0
Compound_74	Cn1cnc2c1c(=O)[nH]c(=O)n2C	0.01	0.0
Compound_75	N#Cc1ccc(cc1)Cn1cncc1	0.35	0.0
Compound_76	Brc1ccnc2c1ccn2C(=O)C	0.46	0.0
Compound_77	Cc1ccc2c(c1)n[nH]n2	0.7	1.0
Compound_78	Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1	0.96	1.0
Compound_79	Cc1ncccn1	0.41	0.0
Compound_80	C#Cc1ccccn1	0.97	1.0
Compound_81	Cn1c(C=C)ccc1C	0.55	1.0
Compound_82	Cc1cc2c(o1)cncc2	0.96	1.0
Compound_83	OCc1nccn1C	0.02	0.0
Compound_84	O=N(=O)c1ncccc1C	0.86	1.0
Compound_85	OCc1ccns1	0.6	1.0
Compound_86	C=CCc1cnc[nH]1	0.65	1.0
Compound_87	Cc1ccn(c(=O)c1)C	0.24	0.0
Compound_88	c1cnc2c(c1)nccc2	0.98	1.0
Compound_89	ClCc1ccc(cn1)C	0.89	1.0
Compound_90	c1cnc2c(c1)cncc2	0.99	1.0
Compound_91	CCC(=O)c1ccncc1	0.89	1.0
Compound_92	c1ncc2c(c1)ccs2	0.95	1.0
Compound_93	CNc1ccncc1	0.65	1.0
Compound_94	N#Cc1ncccc1C	0.93	1.0
Compound_95	OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1c[nH]c2c1cccc2	0.07	0.0
Compound_96	c1ccc(cc1)n1cccc1	0.88	1.0
Compound_97	c1ncc2c(c1)scc2	0.97	1.0
Compound_98	CCOC(=O)Cn1cncn1	0.18	0.0
Compound_99	Cc1ccc2c(n1)cccn2	0.94	1.0
Compound_100	Cc1ccnc2c1nccc2	0.95	1.0
Compound_101	Cc1nsc2c1cccc2	0.94	1.0
Compound_102	Cc1ccc2c(n1)ccnc2	0.97	1.0
Compound_103	Cc1ncc(n1C)N(=O)=O	0.52	1.0
Compound_104	Cc1ccnc2c1ccs2	0.96	1.0
Compound_105	Cc1ccc2c(n1)nccc2	0.94	1.0
Compound_106	Cc1cnc2c(c1)ccc(n2)C	0.9	1.0
Compound_107	Cc1cnc2c(c1)cc(cn2)C	0.91	1.0
Compound_108	Cc1ccc2c(c1)cc(cn2)C	0.99	1.0
Compound_109	Cc1ccc(c2c1nccc2C)C	0.98	1.0
Compound_110	Cc1cc2c([nH]1)nccc2	0.69	1.0
Compound_111	O=Cc1nccc2c1cccc2	0.89	1.0
Compound_112	Clc1cccc2c1cc[nH]2	0.99	1.0
Compound_113	c1ccc(nc1)CCn1cccc1	0.03	0.0
Compound_114	Clc1[nH]c2c(c1C)cccc2	1.0	1.0
Compound_115	Clc1ccc2c(c1)cc([nH]2)C	0.99	1.0
Compound_116	O=c1[nH]ccc2c1cccc2	0.51	1.0
Compound_117	O=Cc1cccc2c1cnn2C	0.88	1.0
Compound_118	O=c1cc(C)c2c([nH]1)cccc2	0.48	0.0
Compound_119	O=c1[nH]c2ccccc2cc1C	0.45	0.0
Compound_120	Cc1ccc(cc1)n1ccc(=O)nc1C	0.04	0.0
Compound_121	c1ccc2c(c1)nc1c(c2)ccs1	0.99	1.0
Compound_122	Cc1ccn2c(c1)nc(=O)cc2C	0.04	0.0
Compound_123	Cc1cccc(c1)OC(=O)c1cccnc1	0.79	1.0
Compound_124	c1ccc(cc1)c1cc2c([nH]1)nccc2	0.76	1.0
Compound_125	c1ccc(cc1)C=Cc1ccncc1	0.97	1.0
Compound_126	Brc1ccc(cc1)[n+]1noc(c1)[O-]	0.19	0.0
Compound_127	CC(=O)N(CCC(c1ccccn1)c1ccccc1)C	0.1	0.0
Compound_128	COc1ccc(cc1)Cc1nc(C)cc(=O)[nH]1	0.17	0.0
Compound_129	Cc1cnccc1C	0.93	1.0
Compound_130	CCc1cnccc1C	0.94	1.0
Compound_131	Oc1cccc2c1nccc2	0.97	1.0
Compound_132	Cc1oc2c(n1)cc(c(c2)C)C	0.9	1.0
Compound_133	Sc1c[nH]c2c1cccc2	0.68	1.0
Compound_134	Cc1cnc2c(c1)cccn2	0.93	1.0
Compound_135	Cc1cncn1Cc1ccccc1	0.19	0.0
Compound_136	C=CCn1cnc2c1cccc2	0.5	0.0
Compound_137	COc1cccnc1	0.91	1.0
Compound_138	OC(c1ccccc1)Cn1ccnc1C	0.02	0.0
Compound_139	OC(C(n1cncc1)c1ccccc1)c1ccccc1	0.27	0.0
Compound_140	c1ccc2c(c1)[nH]cn2	0.92	1.0
Compound_141	c1ncc2c(c1)cc[nH]2	0.99	1.0
Compound_142	Cc1ccc2c(n1)nc(cc2C)C	0.74	1.0
Compound_143	Cc1cc[n+](c2c1cccc2)CCCS(=O)(=O)O	0.08	0.0
Compound_144	Oc1[nH]c2c(c1C)cccc2	0.95	1.0
Compound_145	Cc1cnc(c(c1)C)C	0.94	1.0
Compound_146	O=c1ccc2c(o1)ccc(c2)S(=O)(=O)NCCc1c(C)[nH]c2c1cccc2	0.02	0.0
Compound_147	Cc1cccc2c1cc[nH]2	1.0	1.0
Compound_148	N#Cc1nc(C)cnc1C	0.82	1.0
Compound_149	Cc1ccc2n1cccc2	0.77	1.0
Compound_150	Cc1nn2cnnc2cc1C	0.46	0.0
Compound_151	Cc1ccc([nH]1)c1ccccc1	0.98	1.0