Index	SMILES	Probability	Label
Compound_1	NCC(C)C	0.57	1.0
Compound_2	CC1CCCN1	0.28	0.0
Compound_3	OP(=O)(O)O	0.41	0.0
Compound_4	OC1=NCCCC1	0.3	0.0
Compound_5	NC1CCCCC1	0.33	0.0
Compound_6	OCCC(C(=O)O)N	0.3	0.0
Compound_7	OCC[N+](C)(C)C	0.14	0.0
Compound_8	[O-]C(=O)C[N+](C)(C)C	0.08	0.0
Compound_9	NCC(c1ccccc1)O	0.18	0.0
Compound_10	NC(=O)c1cccnc1	0.71	1.0
Compound_11	OC=NC1CCCCC1	0.47	0.0
Compound_12	OC(=O)[C@@H]1CCC(=N1)O	0.17	0.0
Compound_13	OC(=O)C1CCCCN1	0.13	0.0
Compound_14	CCC(C(C(=O)O)N)C	0.13	0.0
Compound_15	NC[C@@H](c1ccc(cc1)O)O	0.12	0.0
Compound_16	OC(=N)Cc1ccccc1	0.46	0.0
Compound_17	Nc1cccc(c1)C(=O)C	0.91	1.0
Compound_18	C[n+]1cccc(c1)C(=O)[O-]	0.15	0.0
Compound_19	Cc1ncsc1CCO	0.51	1.0
Compound_20	Nc1ccc2c(c1)cccc2	0.92	1.0
Compound_21	Oc1ccnc2c1cccc2	0.84	1.0
Compound_22	O=Cc1c[nH]c2c1cccc2	0.64	1.0
Compound_23	Oc1cccc2c1nccc2	0.99	1.0
Compound_24	CCC(C(C(=O)O)NC)C	0.16	0.0
Compound_25	NCCCC[C@@H](C(=O)O)N	0.08	0.0
Compound_26	OC(=O)/C=C/c1ccccc1	0.86	1.0
Compound_27	CSCCC(C(=O)O)N	0.03	0.0
Compound_28	Nc1nc(=O)c2c([nH]1)nc[nH]2	0.11	0.0
Compound_29	O=C1CNC(=O)C2N1CCC2	0.16	0.0
Compound_30	OS(=O)(=N)c1ccccc1	0.46	0.0
Compound_31	O=CCc1c[nH]c2c1cccc2	0.5	0.0
Compound_32	Cc1ccc2c(c1)C(=O)OC2=O	0.37	0.0
Compound_33	NC(C(=O)O)Cc1ccccc1	0.0	0.0
Compound_34	c1ccc(cc1)Nc1ccccc1	0.99	1.0
Compound_35	CC(CC(C(=O)O)N=C(O)C)C	0.34	0.0
Compound_36	NC(=N)NCCC[C@@H](C(=O)O)N	0.1	0.0
Compound_37	OC(=O)C(CCCN=C(N)N)N	0.08	0.0
Compound_38	OC(=O)Cc1c[nH]c2c1cccc2	0.19	0.0
Compound_39	CN(c1ccc(cc1)SC#N)C	0.71	1.0
Compound_40	OC(=O)[C@H](Cc1ccc(cc1)O)N	0.01	0.0
Compound_41	OC(=O)[C@H](Cc1ccc(cc1)O)N	0.01	0.0
Compound_42	C1CCC(CC1)NC1CCCCC1	0.34	0.0
Compound_43	[O-]P(=O)(OCC[N+](C)(C)C)O	0.15	0.0
Compound_44	OP(=O)(OCC[N+](C)(C)C)O	0.14	0.0
Compound_45	CCCCN(CCCC)CCCC	0.73	1.0
Compound_46	CCN(C(=O)c1cccc(c1)C)CC	0.52	1.0
Compound_47	OC1CC2(C)OC(=O)C=C2C(C1)(C)C	0.38	0.0
Compound_48	CCCCCCCCN1CCCC1=O	0.41	0.0
Compound_49	CCCCCCCCCCCCNC	0.49	0.0
Compound_50	CCCCCCCCCCN(=O)(C)C	0.5	0.0
Compound_51	OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N	0.05	0.0
Compound_52	CC(CC1N=C(O)C2N(C1=O)CCC2)C	0.12	0.0
Compound_53	CCCCNS(=O)(=O)c1ccccc1	0.16	0.0
Compound_54	CCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-]	0.16	0.0
Compound_55	CC(=C)C1CCC2(C(=C(C)C(=O)CC2)C1)C	0.36	0.0
Compound_56	OCC([C@H](C(=O)NCCC(=O)O)O)(C)C	0.03	0.0
Compound_57	OCC(C(C(=NCCC(=O)O)O)O)(C)C	0.12	0.0
Compound_58	O1CCN(CC1)c1nc2c(s1)cccc2	0.12	0.0
Compound_59	CC(Cc1cccc(c1C(=O)O)C(=O)O)C	0.61	1.0
Compound_60	OC(=O)CCCCCCCCC(=O)O	0.69	1.0
Compound_61	O=C(NC1CCCCC1)NC1CCCCC1	0.75	1.0
Compound_62	CCCCCCCCCCCCN(=O)(C)C	0.5	0.0
Compound_63	CCN(c1ccc2c(c1)oc(=O)cc2C)CC	0.31	0.0
Compound_64	O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl	0.93	1.0
Compound_65	CCN(CC(=O)Nc1c(C)cccc1C)CC	0.11	0.0
Compound_66	CC(=O)OC(COC(=O)C)COC(=O)C	0.43	0.0
Compound_67	OCCCCCCCCCCCC(=O)O	0.29	0.0
Compound_68	CC(=O)OC(COC(=O)C)COC(=O)C	0.43	0.0
Compound_69	Cc1cc2nc3c(nc2cc1C)[nH]c(=O)[nH]c3=O	0.08	0.0
Compound_70	OC(=O)C(N=C(C1CCCN1)O)Cc1ccccc1	0.01	0.0
Compound_71	O=C1C=CC(O1)CCCCCC(C(=O)C)C	0.44	0.0
Compound_72	[O-]C(=O)C([N+](C)(C)C)Cc1c[nH]c2c1cccc2	0.15	0.0
Compound_73	Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O	0.98	1.0
Compound_74	CCCCCCCCCCCCCCN(=O)(C)C	0.5	0.0
Compound_75	NC(C(=O)O)CCC(=NC(C(=O)O)CC(C)C)O	0.05	0.0
Compound_76	CC(COP(=O)(OCC(C)C)OCC(C)C)C	0.88	1.0
Compound_77	Oc1ccc(cc1)c1oc2cc(O)ccc2c(=O)c1O	0.98	1.0
Compound_78	CCCCCCCCCCCCN(CCO)CCO	0.64	1.0
Compound_79	O=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.83	1.0
Compound_80	CSCCC(C(=O)O)N=C(CCC(C(=O)O)N)O	0.03	0.0
Compound_81	CCCCOC(=O)c1ccccc1C(=O)OCCCC	0.8	1.0
Compound_82	CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C	0.29	0.0
Compound_83	CCCCCCCCCCCCCCCCCC(=O)N	0.4	0.0
Compound_84	COc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)O	0.97	1.0
Compound_85	CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-]	0.26	0.0
Compound_86	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C	0.11	0.0
Compound_87	CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.03	0.0
Compound_88	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O	0.32	0.0
Compound_89	CCCCCCCCCCCCC/C=C/C(C(CO)N)O	0.32	0.0
Compound_90	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O	0.29	0.0
Compound_91	CCCCCCCCCCCCCCN(CCO)CCO	0.64	1.0
Compound_92	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2O	0.16	0.0
Compound_93	CCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-]	0.26	0.0
Compound_94	CCCCCC/C=C\CCCCCCCC(=O)NCCO	0.26	0.0
Compound_95	O=C1OCC2(C3(C(C1)(CC(=O)C2(C)O)C(C)CC3O)O)C	0.26	0.0
Compound_96	CCCCCCCCCCCCCC(=O)OCC(CO)O	0.38	0.0
Compound_97	ClCC(OP(=O)(OC(CCl)C)OC(CCl)C)C	0.93	1.0
Compound_98	CC(=CC(=O)O)CCC1(C)C(C)CCC2(C1CC(=O)C=C2C)C	0.51	1.0
Compound_99	OCC1(C)CCCC2(C1CCC(=C)C2CCC1=CCOC1=O)C	0.54	1.0
Compound_100	OC(=O)C[C@@]1(C)CC[C@@]2(O1)C(=CCC1[C@]2(C)CCCC1(C)C)C	0.35	0.0
Compound_101	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.7	1.0
Compound_102	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	0.54	1.0
Compound_103	OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C	0.14	0.0
Compound_104	COC/C=C/1\CN2[C@@H]3[C@@H]4[C@@H]1CC2C1(C3)C(=Nc2c1c(OC)c(OC)cc2OC)OC4	0.16	0.0
Compound_105	CCCCCCCCCCCCCCCc1ccc(c(c1)OC(=O)C)C(=O)O	0.68	1.0
Compound_106	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)[O-]	0.27	0.0
Compound_107	OCC1OC(Oc2ccc3c(c2)occ(c3=O)c2ccc(c(c2)O)OC)C(C(C1O)O)O	0.48	0.0
Compound_108	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O	0.27	0.0
Compound_109	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])CO	0.27	0.0
Compound_110	COC1CC(OC2CCC3(C(C2)(O)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C1OC(=O)C)C	0.09	0.0
Compound_111	COc1cc2c(cc1OC)CCN(C2Cc1ccc(cc1)Oc1cc(ccc1O)CC1N(C)CCc2c1cc(OC)c(c2)OC)C	0.04	0.0
Compound_112	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.36	0.0
Compound_113	NC(C(=O)O)C(C)C	0.06	0.0
Compound_114	CCCC(C(=O)O)O	0.41	0.0
Compound_115	CC(C(C(=O)O)N)O	0.08	0.0
Compound_116	CC(C(C(=O)O)N)O	0.08	0.0
Compound_117	NCCS(=O)(=O)O	0.1	0.0
Compound_118	CC(CC(=O)C(=O)O)C	0.52	1.0
Compound_119	OC(C(=O)O)CC(C)C	0.42	0.0
Compound_120	Oc1ncnc2c1cn[nH]2	0.4	0.0
Compound_121	CNC(C(=O)O)CC(C)C	0.09	0.0
Compound_122	CCN(C(=S)S)CC	0.9	1.0
Compound_123	COC(=O)c1ccc(cc1)O	0.9	1.0
Compound_124	Oc1ccc(c(c1)O)C(=O)O	0.33	0.0
Compound_125	N[C@H](C(=O)O)Cc1cnc[nH]1	0.16	0.0
Compound_126	O=CCc1c[nH]c2c1cccc2	0.5	0.0
Compound_127	OC(=O)C=Cc1ccc(cc1)O	0.57	1.0
Compound_128	NC(C(=O)O)Cc1ccccc1	0.0	0.0
Compound_129	OC(C(=O)O)Cc1ccccc1	0.32	0.0
Compound_130	CC(=CC1C(C1(C)C)C(=O)O)C	0.59	1.0
Compound_131	CCCCCC(=O)C=CC(=O)O	0.56	1.0
Compound_132	O=CCCCCCCCC(=O)O	0.46	0.0
Compound_133	CC(CC(C(=O)O)NC(=O)C)C	0.12	0.0
Compound_134	CCCCCCC(CC(=O)O)O	0.55	1.0
Compound_135	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O	0.43	0.0
Compound_136	OC(=O)C(Cc1ccc(cc1)O)N	0.01	0.0
Compound_137	CCCCCCCCCCC(=O)O	0.65	1.0
Compound_138	OC(=O)CCCCCCCC(=O)O	0.69	1.0
Compound_139	OCCCCCCCCCC(=O)O	0.29	0.0
Compound_140	OC(=O)C(CC(=O)O)(CC(=O)O)O	0.1	0.0
Compound_141	OC(=NCC(=O)O)Cc1ccccc1	0.16	0.0
Compound_142	CCCCCCCCCCCC(=O)O	0.65	1.0
Compound_143	OC(=O)CCCCCCCCC(=O)O	0.69	1.0
Compound_144	OC(=O)C(Cc1c[nH]c2c1cccc2)N	0.05	0.0
Compound_145	OS(=O)(=O)c1ccc2c(c1)cccc2	0.57	1.0
Compound_146	OS(=O)(=O)c1ccc2c(c1)cccc2	0.57	1.0
Compound_147	CCC=CCC1C(CCC1=O)CC(=O)O	0.26	0.0
Compound_148	CCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_149	OC(=O)CCCCCCCCCCC(=O)O	0.69	1.0
Compound_150	Oc1nc2nc3cc(C)c(cc3nc2c(n1)O)C	0.28	0.0
Compound_151	OCC1OC(C(C1O)O)n1ccc(nc1=O)O	0.47	0.0
Compound_152	OC(=O)CCCCCCCCCCCC(=O)O	0.69	1.0
Compound_153	CCCCCCCCCCCC(CC(=O)O)O	0.55	1.0
Compound_154	C=C1CCCC2(C1C(O)C(CC2)C(=C)C(=O)O)C	0.44	0.0
Compound_155	CCCCCCCCCCCCOS(=O)(=O)O	0.68	1.0
Compound_156	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc[nH]c2=O	0.05	0.0
Compound_157	CCCCCCCCCCCC(=O)N(CC(=O)O)C	0.35	0.0
Compound_158	OCCCCCCCCCCCCCCCC(=O)O	0.29	0.0
Compound_159	CCCCC(COC(=O)c1ccccc1C(=O)O)CC	0.35	0.0
Compound_160	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O	0.03	0.0
Compound_161	CCCCCC=CCC=CCCCCCCCC(=O)O	0.43	0.0
Compound_162	OCC1OC(C(C1O)O)n1cnc2c1[nH]c(=N)nc2O	0.05	0.0
Compound_163	OC(=O)C(=C)C1CC=C2C(C1)(C)C(C)CCC2	0.53	1.0
Compound_164	CCCCCCCCCCCCCCOS(=O)(=O)O	0.68	1.0
Compound_165	CC/C=C\CC(/C=C/C=C\CCCCCCCC(=O)O)O	0.22	0.0
Compound_166	CC/C=C\C/C=C\C=C\C(CCCCCCCC(=O)O)O	0.22	0.0
Compound_167	CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)O	0.41	0.0
Compound_168	CCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCC	0.38	0.0
Compound_169	CCCCCCC(CC=CCCCCCCCC(=O)O)O	0.41	0.0
Compound_170	CCCCCCCCC1OC1CCCCCCCC(=O)O	0.54	1.0
Compound_171	CCCCCCCCCCCCC(C(C(=O)O)C)C(=O)O	0.69	1.0
Compound_172	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	0.03	0.0
Compound_173	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O	0.43	0.0
Compound_174	CCCCCCCCCCCCOCCOS(=O)(=O)O	0.68	1.0
Compound_175	CCCCCC=CC=CC(CCCCCCCC(=O)O)OO	0.38	0.0
Compound_176	OC(=O)CCCCCCCCCCCCCCCCC(=O)O	0.69	1.0
Compound_177	C=C1CCC2C(C1CCc1cocc1)(C)CCCC2(C)C(=O)O	0.51	1.0
Compound_178	CC/C=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O	0.22	0.0
Compound_179	CCCCC/C=C\C=C\C(C/C=C\C/C=C\CCCC(=O)O)O	0.41	0.0
Compound_180	CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O	0.38	0.0
Compound_181	CCCCCCCCCCCCC[C@H]1OC(=O)[C@H]([C@@H]1C(=O)O)C	0.42	0.0
Compound_182	CCCCCC(C(C=CC(CCCCCCCC(=O)O)O)O)O	0.42	0.0
Compound_183	CCC=CCC(C(CCC(CCCCCCCC(=O)O)O)O)O	0.34	0.0
Compound_184	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O	0.43	0.0
Compound_185	FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F	0.96	1.0
Compound_186	OCC=C(CCC=C(CCC=C(C(=O)O)CCC=C(C)C)C)CO	0.5	0.0
Compound_187	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O	0.42	0.0
Compound_188	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O	0.4	0.0
Compound_189	OCCC1(CO)CCC2(O1)C(C)CCC1C2(C)CCC(C1(C)CO)O	0.28	0.0
Compound_190	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O	0.43	0.0
Compound_191	CCCCCCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_192	OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(C(=O)O)C)C)C1)C	0.27	0.0
Compound_193	CCCCCCCC/C=C\CCCCCCCC(=O)N(CC(=O)O)C	0.33	0.0
Compound_194	OCC(C(C(Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O	0.07	0.0
Compound_195	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O)O	0.24	0.0
Compound_196	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C	0.08	0.0
Compound_197	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC(CO)O)O	0.26	0.0
Compound_198	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.36	0.0
Compound_199	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.36	0.0
Compound_200	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.36	0.0
Compound_201	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.36	0.0