Index	SMILES	Probability	Label
Compound_1	CCNS(=O)(=O)c1c(C)c(Cl)c(c(c1O)Cl)N	0.05	0.0
Compound_2	CCCOC(=O)C(OC(C1CCCC(C1)(C)C)C)(C)C	0.9	1.0
Compound_3	OC(=O)C(CSc1ccc(cc1)F)(O)C	0.66	1.0
Compound_4	CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N	0.84	1.0
Compound_5	Brc1cc2c(cc1Br)oc1c2c(Br)c(c(c1)Br)Br	1.0	1.0
Compound_6	CCOC(=O)CCl	0.97	1.0
Compound_7	O=Cc1c(C)cc(cc1C)C	0.97	1.0
Compound_8	CC(=O)OC(C1CCC(=CC1)C)(C)C	0.34	0.0
Compound_9	CCCCCCCCC(COC(=O)c1ccc(cc1)O)CCCCCC	0.98	1.0
Compound_10	O=[S@@](c1nc2c([nH]1)cccc2)Cc1nccc(c1C)N(=O)=O	0.51	1.0
Compound_11	CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC	0.99	1.0
Compound_12	CCCCCCCCCCCCCCCCCCP(=O)(OC)OC	0.98	1.0
Compound_13	NC(=O)N	0.02	0.0
Compound_14	CS(=O)CC(NC(=O)c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)(C)C	0.65	1.0
Compound_15	CCNC(=S)NCC	0.7	1.0
Compound_16	Oc1ccc(c(c1)O)C(=O)c1ccccc1	1.0	1.0
Compound_17	COCC1(CCN(CC1)CCc1cccs1)N(c1ccccc1)C(=O)CC	0.01	0.0
Compound_18	CCCC(=O)CC(=O)OC	0.54	1.0
Compound_19	n1ccc(cc1)c1ccncc1	0.98	1.0
Compound_20	O=c1nc([nH]c(n1)c1ccccc1)c1ccccc1	0.07	0.0
Compound_21	CCOP(=S)(SCS(=O)(=O)C(C)(C)C)OCC	0.97	1.0
Compound_22	CC=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C	0.21	0.0
Compound_23	NCC(=O)O	0.02	0.0
Compound_24	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F	0.85	1.0
Compound_25	CC(C(C=CC1CC=C(C1(C)C)C)C)O	0.53	1.0
Compound_26	OC(=O)c1nc(Cl)c(c(c1Cl)Cl)Cl	0.79	1.0
Compound_27	O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C	0.02	0.0
Compound_28	CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1	0.94	1.0
Compound_29	OCC(c1ccc(cc1)CC(C)C)C	0.33	0.0
Compound_30	OCN1C(=O)N(C2C1N(CO)C(=O)N2CO)CO	0.01	0.0
Compound_31	CCN(C(=O)c1cccc(c1)C(=O)O)CC	0.15	0.0
Compound_32	C#C	0.97	1.0
Compound_33	FC(c1ccccc1S(=O)(=O)Cl)(F)F	0.99	1.0
Compound_34	CCC(c1ccc(cc1)OC)O	0.93	1.0
Compound_35	ClCCN(c1ccc(cc1)C=O)CC	0.94	1.0
Compound_36	O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O	0.79	1.0
Compound_37	[C-]#N	0.07	0.0
Compound_38	CCOCCOC(C)(C)C	0.76	1.0
Compound_39	CCCCCCCCCCCCN(=O)(C)C	0.72	1.0
Compound_40	CCC(Cl)C	0.96	1.0
Compound_41	CNCC(c1ccccc1)C	0.11	0.0
Compound_42	CCCCOC(=O)NC(=S)SCCCC	0.5	0.0
Compound_43	O=C(Nc1ccc2c(c1)c(N)cc(n2)C)Nc1ccc2c(c1)c(N)cc(n2)C	0.27	0.0
Compound_44	Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl	0.92	1.0
Compound_45	O=CC(=Cc1ccccc1Cl)c1ccc(cc1)F	0.72	1.0
Compound_46	Cn1cnc2c(c1N)ncn2	0.19	0.0
Compound_47	Brc1ccc2c(c1)C(F)(F)c1c2ccc(c1)c1cnc([nH]1)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)CC2	0.07	0.0
Compound_48	c1ccc(cc1)C[N+]12CN3CN(C2)CN(C1)C3	0.09	0.0
Compound_49	OC(=O)CCCCC1SSCC1	0.02	0.0
Compound_50	Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.74	1.0
Compound_51	Brc1cc(Br)c2c(c1O)nccc2	0.28	0.0
Compound_52	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O	0.99	1.0
Compound_53	ClCC(=O)c1ccc(cc1)F	0.99	1.0
Compound_54	CC(CCCCCCCOP(=O)(c1ccc(c(c1)O)O)OCCCCCCCC(C)C)C	0.89	1.0
Compound_55	O=C(CNC(=O)C(=C)Cc1ccccc1)OCc1ccccc1	0.16	0.0
Compound_56	OCCOCOCCO	0.95	1.0
Compound_57	O=C(OC1CCC(CC1)C(C)(C)C)OOC(=O)OC1CCC(CC1)C(C)(C)C	0.7	1.0
Compound_58	COC1C=COC2(C)Oc3c(C2=O)c2c(O)cc(c(c2c(c3C)O)O)NC(=O)C(=CC=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)C	0.18	0.0
Compound_59	NNC(=O)NN	0.67	1.0
Compound_60	Clc1cc(Cl)c2c(c1)oc1c2cc(cc1C(C)C)Cl	0.99	1.0
Compound_61	CNC	0.43	0.0
Compound_62	CC(CCCCCCCOC(=O)CC(S(=O)(=O)O)C(=O)OCCCCCCCC(C)C)C	0.71	1.0
Compound_63	Brc1ccc(c(c1)Br)O	0.99	1.0
Compound_64	Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	1.0	1.0
Compound_65	CCCCOC(=O)C(O)C	0.83	1.0
Compound_66	COCC(=O)c1ccc(cc1)OCC(CNC(C)C)O	0.01	0.0
Compound_67	CC[C@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C)CO	0.0	0.0
Compound_68	CCCCCc1cc(O)c(c(c1)O)[C@H]1C=C(C)CC[C@@H]1C(=C)C	0.42	0.0
Compound_69	CCCC(c1ccc(cc1)O)(c1ccc(cc1)O)CCC	0.97	1.0
Compound_70	C1CN2CCN1CC2	0.04	0.0
Compound_71	Ic1ccc(c(c1)C(=O)c1ccc(cc1)OC1COCC1)Cl	0.95	1.0
Compound_72	Cc1cccc(c1OS(=O)(=O)c1ccc(cc1)O)C	0.92	1.0
Compound_73	CCC(N=NC(C#N)(CC)C)(C#N)C	0.49	0.0
Compound_74	ClCS(=O)(=O)Nc1c(Oc2ccc(cc2Cl)Cl)cc(c(c1Cl)Cl)Cl	0.95	1.0
Compound_75	Nc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_76	CCCCCCCCSCc1cc(CSCCCCCCCC)c(c(c1)C)O	0.84	1.0
Compound_77	OCn1c(=S)n(c2c1cccc2)CO	0.07	0.0
Compound_78	CC[NH+](CCCNc1nc(Nc2ccc(cc2)N=Nc2c(O)c3c(Nc4nc(NCC(N)C)nc(n4)NCC(N)C)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1ccc(cc1)N=Nc1c(O)c2c(Nc3nc(NCC(N)C)nc(n3)NCC(N)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)CC	0.25	0.0
Compound_79	CNC(=O)ON=C(C(=O)N(C)C)SC	0.21	0.0
Compound_80	CSc1nnc(c(=O)n1N)C(C)(C)C	0.11	0.0
Compound_81	OC[C@@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C	0.0	0.0
Compound_82	CCOCC	0.96	1.0
Compound_83	OCC1(C)CC(c2c1c(Br)c(Br)c(c2Br)Br)(C)c1cc(Br)c(c(c1Br)Br)Br	0.59	1.0
Compound_84	CC(CO)N	0.17	0.0
Compound_85	Cc1ccc2c(c1)Sc1c(S2)ccc(c1)C	0.8	1.0
Compound_86	Cc1ccc(=O)n(c1)c1ccccc1	0.02	0.0
Compound_87	NCc1cccc(c1)CN	0.47	0.0
Compound_88	OC(c1ccccc1)(c1ccccc1)CCN1CCCCC1	0.0	0.0
Compound_89	CCCCC(CO)CC	0.97	1.0
Compound_90	CCCCN(C(c1ccc(cc1)OC)C(=O)N)CCCC	0.02	0.0
Compound_91	FC(C(C(F)(F)F)(F)F)(N(C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)F	0.25	0.0
Compound_92	OC1CCC2(C(C1)(O)C1CC1C1C2CCC2(C1C1CC1C2=O)C)C	0.15	0.0
Compound_93	COC(=O)C=C(OP(=O)(OC)OC)C	0.93	1.0
Compound_94	CC(c1ccc(cc1)c1ccccc1)C	0.99	1.0
Compound_95	CNCC(c1cccc(c1)NS(=O)(=O)C)O	0.02	0.0
Compound_96	O=C(Nc1ccccc1Sc1ccccc1)Oc1ccccc1	0.91	1.0
Compound_97	O=C1CCC(=O)N1	0.03	0.0
Compound_98	O=C1C(NC(=O)c2c(C)onc2c2c(F)cccc2Cl)C2N1C(C(=O)O)C(S2)(C)C	0.0	0.0
Compound_99	OCc1nn(c2c1cccc2)Cc1ccccc1	0.16	0.0
Compound_100	CC(=C)CS(=O)(=O)O	0.09	0.0
Compound_101	CCC(N(=O)=O)(CN1CCOCC1)CN1CCOCC1	0.07	0.0
Compound_102	CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2	0.92	1.0
Compound_103	N#Cc1nn(c(c1SSc1c(C#N)nn(c1N)c1c(Cl)cc(cc1Cl)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.77	1.0
Compound_104	Clc1cc(Cl)c2c(c1)oc1c2c(Cl)c(c(c1)Cl)Cl	1.0	1.0
Compound_105	C[CH2]	0.97	1.0
Compound_106	CC(=O)OO	0.48	0.0
Compound_107	CN(CCc1c[nH]c2c1cc(O)cc2)C	0.0	0.0
Compound_108	COc1ccc(cc1N)N	0.95	1.0
Compound_109	CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_110	O=C1NC(=O)NC1c1ccc(cc1)O	0.07	0.0
Compound_111	CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C	0.32	0.0
Compound_112	COC(N(C)C)OC	0.32	0.0
Compound_113	Cc1cc(C)c(c(c1)C(C)(C)C)O	1.0	1.0
Compound_114	CCC(=C(c1ccc(cc1)OP(=O)(O)O)CC)c1ccc(cc1)OP(=O)(O)O	0.26	0.0
Compound_115	CC1COCC1	0.9	1.0
Compound_116	CC(Cl)Cl	0.97	1.0
Compound_117	CC(=O)OCCOC(=O)C	0.7	1.0
Compound_118	CCOC(=O)C(=C)C	0.95	1.0
Compound_119	COC1=Cc2ccccc2Nc2c1cccc2	0.68	1.0
Compound_120	CCCCCCCCCCCCCCCCCCOC=C	0.97	1.0
Compound_121	CC1=NN(C(=O)C1=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C1C(=NN(C1=O)c1ccccc1)C)c1ccccc1	0.12	0.0
Compound_122	SCC(C(=O)NC(C(=O)NC(C(=O)O)C(O)C)C)N	0.02	0.0
Compound_123	NC(=NCCc1ccccc1)N=C(N)N	0.09	0.0
Compound_124	OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO	0.63	1.0
Compound_125	NC(=O)c1c(Cl)c(C(=O)N)c(c(c1S(=O)(=O)O)Cl)Cl	0.3	0.0
Compound_126	O=N(=O)c1ccccc1	0.99	1.0
Compound_127	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.0	0.0
Compound_128	CCB(c1cccnc1)CC	0.85	1.0
Compound_129	BrCCC(C(=O)OCC)(C(=O)OCC)C(=O)OCC	0.9	1.0
Compound_130	Oc1cc(O)c2c(c1)OC(C(C2)OC1(Oc2cc(O)cc(c2C(C1O)O)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O	0.47	0.0
Compound_131	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC	0.91	1.0
Compound_132	COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C	0.97	1.0
Compound_133	O=C1NC(=O)N(C1)N=Cc1ccc(o1)N(=O)=O	0.04	0.0
Compound_134	O=C(c1ccccc1)CC(=O)c1ccccc1	0.92	1.0
Compound_135	CCCCCCCCSCCO	0.98	1.0
Compound_136	CCCCCCCCCCBr	0.99	1.0
Compound_137	Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O	0.08	0.0
Compound_138	CN1CCCCC1CCN1c2ccccc2Sc2c1cc(cc2)S(=O)C	0.01	0.0
Compound_139	BrC1C(Cl)C(Br)C(C(C1Br)Br)Br	0.96	1.0
Compound_140	CC(C(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)C)O	0.02	0.0
Compound_141	c1ccc(cc1)Cc1ccc(cc1)Cc1ccccc1	0.95	1.0
Compound_142	O=N(=O)c1ccccc1F	0.98	1.0
Compound_143	NC(=NNc1ccc(cc1)N=NC(=S)N)N	0.73	1.0
Compound_144	CCN(CCOC(=O)C(c1ccccc1)C1CCCCC1)CC	0.18	0.0
Compound_145	OC(=O)C(C(F)(F)F)(F)F	0.99	1.0
Compound_146	OCCNc1ccc(cc1N(=O)=O)N	0.14	0.0
Compound_147	OC(=O)c1cc(cc(c1)N(=O)=O)C(=O)O	0.81	1.0
Compound_148	OC(=NCc1ccccc1Cl)NC(c1ccccc1)(C)C	0.08	0.0
Compound_149	CCCCC(COP(Oc1ccccc1)Oc1ccccc1)CC	0.97	1.0
Compound_150	CCN(c1ccc(cc1)C=C(C(=O)OCCC[N+](CCOC(=O)C(=Cc1ccc(cc1)N(CC)CC)C#N)(C)C)C#N)CC	0.02	0.0
Compound_151	CCOP(=S)(Oc1cc(Cl)c(cc1Cl)Br)OCC	0.98	1.0
Compound_152	Cc1ccc(cc1)S(=O)(=O)N1CCN(CCN(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C	0.36	0.0
Compound_153	CCCCCCCCCCCCCCCC(=O)Cl	1.0	1.0
Compound_154	N#CCN(CC#N)CCN(CC#N)CC#N	0.57	1.0
Compound_155	COCC(=O)O[C@]1(CCN(CCCc2nc3c([nH]2)cccc3)C)CCc2c([C@@H]1C(C)C)ccc(c2)F	0.01	0.0
Compound_156	OC(=O)CN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_157	COP(=S)(OC)S	0.86	1.0
Compound_158	Clc1ccc(cc1)C(=C(Cl)Cl)c1ccccc1Cl	0.95	1.0
Compound_159	CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl	0.92	1.0
Compound_160	OCC=C(C#C[C@]1(O)[C@H](C)C[C@H](CC1(C)C)O)C	0.04	0.0
Compound_161	CCCC1CN(C(C1)C(=O)NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C)CO	0.15	0.0
Compound_162	O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O	0.04	0.0
Compound_163	OCC(COCC(CBr)(CBr)CO)(CBr)CBr	0.63	1.0
Compound_164	BrC1C2CC(C1Br)C1C2C(=O)N(C1=O)CCN1C(=O)C2C(C1=O)C1CC2C(C1Br)Br	0.1	0.0
Compound_165	C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C	0.01	0.0
Compound_166	CC(=O)C=CC1=C(C)CCCC1(C)C	0.96	1.0
Compound_167	OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F	0.79	1.0
Compound_168	CC1(C)CC2(c3c1ccc(c3)O)CC(c1c2cc(O)cc1)(C)C	1.0	1.0
Compound_169	COCCCNCC1COc2c(O1)cccc2	0.05	0.0
Compound_170	OCCS(=O)(=O)c1cccc(c1)N(=O)=O	0.33	0.0
Compound_171	O=C1CCCCC1	0.96	1.0
Compound_172	O=CC(Br)(Br)Br	0.99	1.0
Compound_173	OC(=O)COc1nc(F)c(c(c1Cl)N)Cl	0.04	0.0
Compound_174	Oc1ccc(cc1)OCc1ccccc1	0.97	1.0
Compound_175	O=N(=O)c1cc(Br)c(c(c1)N(=O)=O)O	0.95	1.0
Compound_176	N#Cc1nc(Cl)c(c(c1Cl)Cl)Cl	0.97	1.0
Compound_177	CN1C2CCCC1CC(C2)NC(=O)c1nn(c2c1cccc2)C	0.0	0.0
Compound_178	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	0.95	1.0
Compound_179	S=c1oc2c([nH]1)cccc2	0.55	1.0
Compound_180	CCCCN(C(=O)SCCC)CC	0.95	1.0
Compound_181	O=C1C=CC(=O)c2c1cc1ccccc1c2	0.99	1.0
Compound_182	OC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O	0.85	1.0
Compound_183	Clc1ccc(c(c1)C(F)(F)F)N	0.81	1.0
Compound_184	Clc1ccc(c(c1)c1ccccc1)Cl	0.93	1.0
Compound_185	Oc1cc(O)cc(c1)C(=O)O	0.3	0.0
Compound_186	NCC1Cc2c1cc(c(c2)OC)OC	0.14	0.0
Compound_187	NC(=O)OCC1N=C(N)N2C3(C1NC(=N3)N)C(O)(O)CC2	0.0	0.0
Compound_188	Oc1cccc(c1)Cl	0.99	1.0
Compound_189	OC(c1ccccc1)(C1CCCCC1)CCN1CCCC1	0.0	0.0
Compound_190	O=C1c2ccccc2c2n1c1cccc3c1c(n2)ccc3	0.02	0.0
Compound_191	OCCOCCN(C)C	0.41	0.0
Compound_192	NCCNCCNCCN	0.02	0.0
Compound_193	O=Cc1ccc(c(c1)C)C	0.98	1.0
Compound_194	CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C	0.01	0.0
Compound_195	CCN1C(=O)c2c(C1=O)cccc2	0.25	0.0
Compound_196	Nc1ccc(cc1)c1nn2c([nH]1)cc(n2)C(C)(C)C	0.77	1.0
Compound_197	c1ccc(cc1)CN1CCN(CC1)Cc1ccccc1	0.02	0.0
Compound_198	COC(OCc1ccc(cc1Br)Br)(C)C	0.93	1.0
Compound_199	CC1(C)OC1	0.97	1.0
Compound_200	Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2	0.04	0.0
Compound_201	NNc1c(Cl)cc(cc1Cl)Cl	0.98	1.0
Compound_202	Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F	0.16	0.0
Compound_203	CCCCC(=O)N(C(C(=O)OCc1ccccc1)C(C)C)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1	0.12	0.0
Compound_204	CC(OC(=O)CCCCCCCCC(=O)OC(C)C)C	0.71	1.0
Compound_205	CN(c1ccc(cc1)N)C(=O)C	0.85	1.0
Compound_206	S=C(Nc1ccccc1)Nc1ccccc1	0.91	1.0
Compound_207	Clc1c(cccc1N(=O)=O)N(=O)=O	0.96	1.0
Compound_208	c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2	1.0	1.0
Compound_209	CCCCOCCOCCOCCO	0.99	1.0
Compound_210	OC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.77	1.0
Compound_211	CC(N=c1nc(Cl)[nH]c(=NC2CC2)[nH]1)C	0.15	0.0
Compound_212	C=CC(=O)NC(C)(C)C	0.96	1.0
Compound_213	N#CCCCc1ccccc1	0.97	1.0
Compound_214	C=CCCCC(C)C	0.47	0.0
Compound_215	Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N	0.09	0.0
Compound_216	Clc1cc2Oc3cc(Br)c(cc3Oc2cc1Cl)Br	1.0	1.0
Compound_217	OCC1CC2CC1C1C2C(CC1)CO	0.74	1.0
Compound_218	OC1CCc2c(C1)cccc2	0.94	1.0
Compound_219	CC(c1scc(n1)CN(C(=O)N[C@H]1CCOC1=O)C)C	0.03	0.0
Compound_220	Brc1ccc(c(c1)N)N	0.79	1.0
Compound_221	CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1	0.88	1.0
Compound_222	SCCC(CCCCC(=O)O)S	0.66	1.0
Compound_223	CCCCCCCCCCCC(=O)OCC(C=NCCOCCO)(C)C	0.35	0.0
Compound_224	CCCCOC(=O)CCP1(=O)Oc2ccccc2c2c1cccc2	0.95	1.0
Compound_225	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC	0.14	0.0
Compound_226	O=C1CCCc2c1cccc2	0.94	1.0
Compound_227	COc1ccc2c(c1)CCCC2=CCC1(C)C(=O)CCC1=O	0.65	1.0
Compound_228	CC(CC1OCC(C(C1O)O)O)O	0.65	1.0
Compound_229	Clc1ccccc1C(F)(F)F	0.73	1.0
Compound_230	CNC1C(O)C2OC3OC(C)CC(=O)C3(OC2C(C1O)NC)O	0.02	0.0
Compound_231	C=CC(OC(=O)C)COC(=O)C	0.49	0.0
Compound_232	OCCCCCCCCCCCCCCCC(C)C	0.95	1.0
Compound_233	OCC(c1ccccc1)CO	0.41	0.0
Compound_234	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.86	1.0
Compound_235	CCc1c(Cl)cc(c(c1Cl)O)N	0.87	1.0
Compound_236	O=C=Nc1ccc(cc1C)c1ccc(c(c1)C)N=C=O	0.5	0.0
Compound_237	O=C(N1CCN(CC1)c1ccc(nc1)N(=O)=O)OC(C)(C)C	0.09	0.0
Compound_238	CC(c1ccccc1)N	0.62	1.0
Compound_239	C=CCOC(=O)CC(=O)C	0.76	1.0
Compound_240	CCCCCCCCCCCCCCCCOC(=O)C(O)C	0.8	1.0
Compound_241	CCCO	0.99	1.0
Compound_242	Clc1ncnc(c1)Cl	0.98	1.0
Compound_243	O=Cc1ccc2c(c1)OCO2	0.96	1.0
Compound_244	CCOC(=O)c1ccc(cc1)N	0.94	1.0
Compound_245	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)cccc2	0.39	0.0
Compound_246	CCCCC(COCC(CO)O)CC	0.94	1.0
Compound_247	C=CC(=O)OCCN(C)C	0.64	1.0
Compound_248	CC(CCCCCCc1ccc(cc1)O)C	0.53	1.0
Compound_249	CCCCN(CC(c1cc(Cl)cc2c1c1ccc(cc1C2=Cc1ccc(cc1)Cl)Cl)O)CCCC	0.2	0.0
Compound_250	ClS(=O)Cl	0.98	1.0
Compound_251	N#CCCCCCCC#N	0.94	1.0
Compound_252	CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(C(C(C1(C)O)O)C)N)C)(C)O	0.01	0.0
Compound_253	OC(=O)CCC(P(=O)(O)O)(C(=O)O)CC(=O)O	0.02	0.0
Compound_254	CCc1nc(N)nc(c1c1ccc(cc1)Cl)N	0.06	0.0
Compound_255	CCCN(C(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)OCCN(CC)CC)CCC	0.13	0.0
Compound_256	OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_257	CN1CC2CC1CC2	0.14	0.0
Compound_258	OCCNC(=O)c1c(C)n(=O)c2c(n1=O)cccc2	0.01	0.0
Compound_259	Nc1cc(cc(c1O)Cl)N(=O)=O	0.93	1.0
Compound_260	CC(CC(C)(C)C)CC(=O)O	0.22	0.0
Compound_261	CC(CC(=O)O)C	0.76	1.0
Compound_262	OCCOc1nn2c(c1N(=O)=O)cccc2	0.04	0.0
Compound_263	O=C(CCC(=O)N(CCCCCNC(=O)OCc1ccccc1)O)NCCCCCN(C(=O)C)O	0.05	0.0
Compound_264	NNc1cc(ccc1OC)c1ccccc1	0.85	1.0
Compound_265	O[C@H]1C[C@H](O)C(=C)C(=CC=C2CCC[C@]3(C2CC[C@@H]3[C@@H](C=C[C@H](C2CC2)O)C)C)C1	0.15	0.0
Compound_266	Oc1ccc(cc1)C1(c2ccc(cc2)O)c2ccccc2c2c1cccc2	0.99	1.0
Compound_267	CCOC(=O)C1CCC(=O)CC1	0.98	1.0
Compound_268	CCOC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C	0.69	1.0
Compound_269	CCOC(=O)O[C@H](c1ccnc2c1cc(OC)cc2)[C@@H]1C[C@H]2CCN1C[C@@H]2C=C	0.16	0.0
Compound_270	OCCN1CCNC1=O	0.1	0.0
Compound_271	OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O	0.01	0.0
Compound_272	CC(CC(C)(C)C)Cc1cc(C)cc(=O)n1O	0.1	0.0
Compound_273	CCOC(=O)CN(C(=O)Oc1n2NC(Nc2c(c1C#N)C(=O)O)(c1ccc(cc1)C(C)(C)C)C1CC(C)CCC1(C(C)(C)C)C(C)(C)C)CC(=O)OCC	0.02	0.0
Compound_274	OCCCN1CCOC1=O	0.11	0.0
Compound_275	COC(=O)CCCCCCCC(=O)OC	0.6	1.0
Compound_276	CCCCCCC=CC1CC(=O)OC1=O	0.8	1.0
Compound_277	COC(=O)c1ccc(cc1)O	0.96	1.0
Compound_278	FC1(F)OC(C(C1(F)F)(F)F)(F)F	0.95	1.0
Compound_279	C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1	0.24	0.0
Compound_280	CCCc1nn(c2c1nc([nH]c2=S)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C	0.09	0.0
Compound_281	OCC1CCCO1	0.97	1.0
Compound_282	OP(=O)(c1ccccc1)c1ccccc1	0.64	1.0
Compound_283	Nc1ccc(cc1)C(=O)Nc1cccc(c1)N	0.79	1.0
Compound_284	CCN(c1cccc(c1)O)CC	0.78	1.0
Compound_285	CCCCSP(=O)(SCCCC)SCCCC	0.97	1.0
Compound_286	Brc1c(COCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.88	1.0
Compound_287	COc1cc(Cl)c(cc1Cl)OC	0.98	1.0
Compound_288	O=C(N1c2ccccc2Sc2c1nccc2)OCCOCCN1CCCCC1	0.01	0.0
Compound_289	Clc1ccc(c(c1)Cl)Cl	0.39	0.0
Compound_290	CCN(c1ccc2c(c1)Oc1c(C2(O)c2ccccc2C(=O)O)cc(c(c1)C)Nc1ccccc1)CCC(C)C	0.19	0.0
Compound_291	CCC1COC(N1)(C)CCC(C)C	0.21	0.0
Compound_292	O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C	0.11	0.0
Compound_293	Clc1c(O)cccc1Cl	0.65	1.0
Compound_294	OCC=C(CCC=C(C)C)C	0.2	0.0
Compound_295	CCCCOCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCOCCCC	0.93	1.0
Compound_296	NCCCN(C)C	0.19	0.0
Compound_297	COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O	0.97	1.0
Compound_298	C=CCn1c(=O)n(CC(CBr)Br)c(=O)n(c1=O)CC(CBr)Br	0.01	0.0
Compound_299	COc1cc(cc(c1OC)OC)C(=O)O	0.11	0.0
Compound_300	ClCS(=O)(=O)Nc1cc(Cl)c(cc1Oc1ccc(cc1Cl)Cl)Cl	0.95	1.0