Index	SMILES	Probability	Label
Compound_1	O=Cc1ccc(cc1)N(C)C	0.72	1.0
Compound_2	O=CNc1ccc(cc1C)C	0.91	1.0
Compound_3	CC(Cc1ccccc1)(N)C	0.03	0.0
Compound_4	CNC(Cc1ccccc1)C	0.06	0.0
Compound_5	OC(C(C(=O)O)O)C(=O)O	0.09	0.0
Compound_6	Oc1ccc2c(c1)OCC2=O	0.61	1.0
Compound_7	COc1ccc(cc1)C(=O)C	0.78	1.0
Compound_8	N=c1nc(O)c2c([nH]1)[nH]cn2	0.14	0.0
Compound_9	CNc1ccccc1C(=O)O	0.17	0.0
Compound_10	NC12CC3CC(C2)CC(C1)C3	0.11	0.0
Compound_11	Cc1nc(O)cc(c1)C(=O)O	0.51	1.0
Compound_12	NCCc1ccc(c(c1)O)O	0.21	0.0
Compound_13	OC(=O)CC(C(=O)O)O	0.08	0.0
Compound_14	C=CC(=C)CCC=C(C)C	0.57	1.0
Compound_15	OC(=O)CC1(N)CCOCC1	0.18	0.0
Compound_16	NCCc1c[nH]c2c1cccc2	0.1	0.0
Compound_17	Cn1ccc(=O)c(c1C)O	0.1	0.0
Compound_18	OC(=O)c1c[nH]c2c1cccc2	0.41	0.0
Compound_19	O=c1cc(O)c2c(o1)cccc2	0.46	0.0
Compound_20	Oc1ccc2c(c1)oc(=O)cc2	0.48	0.0
Compound_21	COC(=O)C=Cc1ccccc1	0.8	1.0
Compound_22	CCCCC(=O)c1ccccc1	0.76	1.0
Compound_23	OC(=O)/C=C/c1cccc(c1)O	0.57	1.0
Compound_24	CC(=O)CCc1ccc(cc1)O	0.95	1.0
Compound_25	COCCOCCOCCO	0.99	1.0
Compound_26	CCOC(=O)c1ccc(cc1)N	0.8	1.0
Compound_27	N[C@H](C(=O)O)Cc1ccccc1	0.0	0.0
Compound_28	CN(CCc1ccc(cc1)O)C	0.05	0.0
Compound_29	CN[C@H]([C@@H](c1ccccc1)O)C	0.01	0.0
Compound_30	c1ccc2c(c1)Cc1c2cccc1	0.99	1.0
Compound_31	Nc1nc(NC2CC2)nc(n1)N	0.85	1.0
Compound_32	CNCC(c1ccc(cc1)O)O	0.06	0.0
Compound_33	c1ccc2c(c1)[nH]c1c2ccnc1	0.83	1.0
Compound_34	CC(=O)CCC1C(=O)CCC1=O	0.58	1.0
Compound_35	CC(=CCCC(=CC(=O)O)C)C	0.5	0.0
Compound_36	O=C1C2(C)CNCC1(C)CNC2	0.18	0.0
Compound_37	CNC(C(=O)O)Cc1cnc[nH]1	0.16	0.0
Compound_38	C=CC(=O)NC(CC(=O)C)(C)C	0.46	0.0
Compound_39	CC(Nc1nc(N)nc(n1)O)C	0.46	0.0
Compound_40	CC[C@@H](N1CCCC1=O)C(=O)N	0.63	1.0
Compound_41	CCNC(=O)CCC(C(=O)O)N	0.12	0.0
Compound_42	OC(=O)Cc1c[nH]c2c1cccc2	0.19	0.0
Compound_43	C#CCN(=O)(Cc1ccccc1)C	0.29	0.0
Compound_44	OC(=O)c1ccc(c(c1)O)O	0.75	1.0
Compound_45	O=C1CC[C@H](N1C)c1cccnc1	0.16	0.0
Compound_46	c1ccc2c(c1)cc1c(c2)cccc1	0.99	1.0
Compound_47	O=CN(C(Cc1ccccc1)C)C	0.22	0.0
Compound_48	OCC1(CO)CCC(=CC1)C	0.69	1.0
Compound_49	ON=C1COc2c1ccc(c2)OC	0.44	0.0
Compound_50	OS(=O)(=O)NC1CCCCC1	0.29	0.0
Compound_51	c1ccc2c(c1)ccc1c2cccn1	1.0	1.0
Compound_52	OCCNc1ncnc2c1c[nH]n2	0.19	0.0
Compound_53	CCOc1ccc(cc1)NC(=O)C	0.86	1.0
Compound_54	OCCN(c1cccc(c1)C)CC	0.32	0.0
Compound_55	CC12CC3CC(C1)(C)CC(C2)(C3)N	0.05	0.0
Compound_56	OC(=O)C=Cc1ccc(c(c1)O)O	0.72	1.0
Compound_57	O=C1CC(C(O1)(C)C)C(=O)O	0.5	0.0
Compound_58	CC(=O)Oc1ccccc1C(=O)O	0.32	0.0
Compound_59	Cn1cnc2c1c(=O)[nH]c(=O)n2C	0.05	0.0
Compound_60	CC(Oc1ccc(cn1)C(=O)O)C	0.57	1.0
Compound_61	CC(CC(n1cccc1)C(=O)O)C	0.24	0.0
Compound_62	N#Cc1cc2CCCc2nc1O	0.35	0.0
Compound_63	c1ccc(cc1)/N=N/c1ccccc1	0.87	1.0
Compound_64	Cc1nccc2c1[nH]c1c2cccc1	0.89	1.0
Compound_65	CC(=O)Nc1ccc(c(c1)Cl)C	0.88	1.0
Compound_66	Nc1nc(nc(n1)O)NC(C)(C)C	0.4	0.0
Compound_67	c1coc(c1)c1nc2c([nH]1)cccc2	0.5	0.0
Compound_68	CC(CCN1C(=NC(C1=O)C)O)C	0.27	0.0
Compound_69	O=C1CCCc2c1c1ccccc1[nH]2	0.23	0.0
Compound_70	OC(=O)CCN1CCCCCC1=O	0.08	0.0
Compound_71	CCCOC(=O)NCCCN(C)C	0.24	0.0
Compound_72	OC(=O)c1cc(=O)c2c([nH]1)cccc2	0.3	0.0
Compound_73	OC(=O)c1cc(=O)c2c([nH]1)cccc2	0.3	0.0
Compound_74	COc1ccc2c(c1)c(C)cc(=O)o2	0.47	0.0
Compound_75	COC(=O)Nc1nc2c([nH]1)cccc2	0.7	1.0
Compound_76	CCN(C(=O)c1cccc(c1)C)CC	0.52	1.0
Compound_77	COc1cc2oc(=O)ccc2cc1O	0.57	1.0
Compound_78	OC(=O)Cc1ccc(cc1)NC(=O)C	0.32	0.0
Compound_79	OC(=O)C1CCCN1c1ncccn1	0.24	0.0
Compound_80	OCCN(c1ncnc2c1c[nH]n2)C	0.1	0.0
Compound_81	CNC(Cc1ccc2c(c1)OCO2)C	0.77	1.0
Compound_82	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.12	0.0
Compound_83	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.12	0.0
Compound_84	CCCCCCCCOC(=O)C	0.86	1.0
Compound_85	CC(=O)OC1CC(CC=C1C)C(=C)C	0.4	0.0
Compound_86	O=c1c2ccccc2oc2c1cccc2	0.89	1.0
Compound_87	Oc1c2ccccc2nc2c1cccn2	0.64	1.0
Compound_88	CCc1nccc2c1[nH]c1c2cccc1	0.58	1.0
Compound_89	ON=C(C1C(=NO)CC2C1C2(C)C)C	0.39	0.0
Compound_90	CC(=O)N1CSCC1C(=O)O	0.36	0.0
Compound_91	C=Cc1cncc2c1CCOC2=O	0.42	0.0
Compound_92	CN(C(=O)Nc1ccc(cc1)Cl)C	0.94	1.0
Compound_93	CCOC(=O)c1cc(O)c(c(c1)O)O	0.52	1.0
Compound_94	O=Nc1ccc(cc1)Nc1ccccc1	0.93	1.0
Compound_95	CC(CCC=C(C)C)CCOC(=O)C	0.91	1.0
Compound_96	CCNS(=O)(=O)c1ccc(cc1)C	0.41	0.0
Compound_97	CC(=NCCCCCCN=C(O)C)O	0.42	0.0
Compound_98	NCCCCCCCCCCC(=O)O	0.06	0.0
Compound_99	Oc1ccc2c(c1)oc(=O)c1c2CCC1	0.56	1.0
Compound_100	OC(=O)CCCCCCCCC(=O)O	0.69	1.0
Compound_101	CCOP(=O)(OCC)OCC	0.98	1.0
Compound_102	CC(=CCc1cc(ccc1O)C(=O)C)C	0.63	1.0
Compound_103	OC(=O)Cc1c(C)nc(nc1O)N	0.15	0.0
Compound_104	COc1ccc2c(c1)c(c[nH]2)CC(=O)O	0.23	0.0
Compound_105	O=C1C(=C1c1ccccc1)c1ccccc1	0.77	1.0
Compound_106	CN1CCCN=C1/C=C/c1cccs1	0.09	0.0
Compound_107	CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C	0.58	1.0
Compound_108	CC(N(C(=O)C(=O)O)c1ccccc1)C	0.51	1.0
Compound_109	CCOC(=O)C=Cc1ccc(c(c1)O)O	0.76	1.0
Compound_110	COc1cc(/C=C/C=O)cc(c1O)OC	0.67	1.0
Compound_111	CCCCCC1=CC(=O)C=C(C1=O)OC	0.39	0.0
Compound_112	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	0.18	0.0
Compound_113	CNC(=O)Oc1ccccc1OC(C)C	0.95	1.0
Compound_114	O=c1cc(n(n1c1ccccc1)C)C	0.18	0.0
Compound_115	CCn1c2ccc(cc2c2c1cccc2)N	0.34	0.0
Compound_116	Oc1nc(=N)ccn1C1CCC(O1)CO	0.13	0.0
Compound_117	CCCNC1CCc2c(C1)sc(=N)[nH]2	0.19	0.0
Compound_118	CCNc1nc(NC(C)C)nc(n1)OC	0.65	1.0
Compound_119	O=C(N(C)C)Nc1ccc(c(c1)Cl)C	0.95	1.0
Compound_120	COc1ccc2c(c1)[nH]c1c2ccnc1C	0.52	1.0
Compound_121	CCCCCCCCn1sccc1=O	0.47	0.0
Compound_122	CCCCCCCCCCCCN(C)C	0.61	1.0
Compound_123	OC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.48	0.0
Compound_124	Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3	0.23	0.0
Compound_125	COc1cc(C=CC(=O)O)ccc1O	0.87	1.0
Compound_126	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.12	0.0
Compound_127	CCC(Oc1ccc(cc1)C(=O)O)C	0.86	1.0
Compound_128	SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C	0.04	0.0
Compound_129	CC1=NNC(=O)N(C1)/N=C/c1cccnc1	0.28	0.0
Compound_130	CNC(=O)Nc1ccc(c(c1)Cl)Cl	0.67	1.0
Compound_131	CC(=O)OC1CC2C(C1(C)CC2)(C)C	0.22	0.0
Compound_132	OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C	0.61	1.0
Compound_133	OC/C(=C/CNc1ncnc2c1[nH]cn2)/C	0.2	0.0
Compound_134	N1CCC(=CC1)c1c[nH]c2c1cccc2	0.09	0.0
Compound_135	COc1c(O)c(OC)cc2c1oc(=O)cc2	0.53	1.0
Compound_136	CNC(=O)Oc1cccc2c1OC(O2)(C)C	0.79	1.0
Compound_137	CCOc1ccc(cc1)NC(=O)CC(O)C	0.31	0.0
Compound_138	NCCCNCCCCNCCCN	0.49	0.0
Compound_139	CCNc1ccc2c(c1)oc(=O)cc2C	0.36	0.0
Compound_140	CNC(=O)Oc1cc(C)c(c(c1)C)SC	0.9	1.0
Compound_141	OCCOCn1cnc2c1nc(N)[nH]c2=O	0.02	0.0
Compound_142	c1ccc(cc1)CNc1[nH]cnc2c1ncn2	0.24	0.0
Compound_143	OC(=O)C(Cc1ccc(c(c1)N(=O)=O)O)N	0.43	0.0
Compound_144	COC(=O)C1=COC(C2C1CC=C2CO)O	0.61	1.0
Compound_145	CC(=C1CCC(C2=C(C1)C(C)CC2)C)C	0.52	1.0
Compound_146	CCCCCC1C(CCC1=O)CC(=O)OC	0.64	1.0
Compound_147	C/C=C/C(=O)N(C(C(=O)N(C)C)CC)CC	0.37	0.0
Compound_148	CCCCNS(=O)(=O)c1ccc(cc1)C	0.16	0.0
Compound_149	c1ccc2c(c1)cc1c(c2)ccc2c1cccc2	0.99	1.0
Compound_150	NC(=N)NC(=O)c1nc(Cl)c(nc1N)N	0.09	0.0
Compound_151	OCCC1CCCCN1C(=O)OC(CC)C	0.09	0.0
Compound_152	C=C1CCCC2(C1CC1=C(C)C(=O)OC1=C2)C	0.42	0.0
Compound_153	CC(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.32	0.0
Compound_154	O=C1OC2C(C1=C)CC1C(C2)(C)CCCC1=C	0.36	0.0
Compound_155	CC1=CC2OC(=O)C(=C)C2CCC(=CCC1)C	0.48	0.0
Compound_156	COC(=O)c1cc(OC)c(c(c1)OC)O	0.64	1.0
Compound_157	COc1cc(C)nc(n1)n1nc(cc1OC)C	0.49	0.0
Compound_158	COc1c(OC)c(OC)cc2c1oc(=O)cc2	0.42	0.0
Compound_159	Cc1ccc2c(c1)c(=O)cc(o2)c1ccccc1	0.92	1.0
Compound_160	O=C1CCCCCCCCCCC=CCCC1	0.76	1.0
Compound_161	COc1ccc(c2c1nc(C=O)cc2)OC	0.47	0.0
Compound_162	Oc1ccccc1C1CC(=O)c2c(O1)cccc2	0.92	1.0
Compound_163	OC(=O)c1ccccc1Nc1cccc(c1C)C	0.13	0.0
Compound_164	CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.16	0.0
Compound_165	CCC12CCCN3C2c2n(C(=O)C1)c1c(c2CC3)cccc1	0.16	0.0
Compound_166	Oc1ccc(cc1)C1COc2c(C1)ccc(c2)O	0.98	1.0
Compound_167	OCC(C(=O)O)NC(=O)C(Cc1cnc[nH]1)N	0.08	0.0
Compound_168	CC=C1C2C=C(CC1(N)c1c(C2)[nH]c(=O)cc1)C	0.29	0.0
Compound_169	CCCCCCCCCCCC(=O)NCCO	0.26	0.0