Index	SMILES	Probability	Label
Compound_1	CC(=C)CCO	0.9	1.0
Compound_2	CC(=O)O	0.24	0.0
Compound_3	CC(C(=O)O)N	0.02	0.0
Compound_4	Cc1cccc2c1c1ccccc1cc2	1.0	1.0
Compound_5	OCC(=O)C1[C@H](C)CC2C1(C)CC(O)[C@]1(C2C[C@@H](C2=CC(=O)C=CC12C)F)F	0.07	0.0
Compound_6	CC(c1cc(Br)c(c(c1)Br)OCC1OC1)(c1cc(Br)c(c(c1)Br)OCC1OC1)C	0.96	1.0
Compound_7	ClC(c1ccccc1C(F)(F)F)Cl	0.84	1.0
Compound_8	Oc1ccc2c(c1)oc(=O)s2	0.82	1.0
Compound_9	Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O	0.35	0.0
Compound_10	O=C(c1ccccc1O)OC1CCCCC1	0.98	1.0
Compound_11	COP(=S)(SCC(=O)N(c1ccc(cc1)Cl)C(C)C)OC	0.94	1.0
Compound_12	OC(=O)CCC(C(=O)O)NC(=O)C	0.04	0.0
Compound_13	CC(CC(Nc1nc2nc(n1)N(CCCCCCN(C1CC(C)(C)NC(C1)(C)C)c1nc(N(CCCCCCN2C2CC(C)(C)NC(C2)(C)C)C2CC(C)(C)NC(C2)(C)C)nc(n1)NC(CC(C)(C)C)(C)C)C1CC(C)(C)NC(C1)(C)C)(C)C)(C)C	0.02	0.0
Compound_14	c1ccc(c(c1)COc1ccccc1)COc1ccccc1	0.99	1.0
Compound_15	Clc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)Cl	0.95	1.0
Compound_16	CCOC(=O)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1	0.01	0.0
Compound_17	Nc1scc(n1)c1ccc2c(c1)cccc2	0.96	1.0
Compound_18	OC(=O)C(c1ccccc1Cl)c1ccc(cc1)Cl	0.95	1.0
Compound_19	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C(=CC(=O)C2)C	0.87	1.0
Compound_20	CC(=O)OCc1ccccc1	0.98	1.0
Compound_21	Cc1cccc(c1)N(=O)=O	0.98	1.0
Compound_22	c1ccc(cc1)C(=Cc1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccccc1	0.86	1.0
Compound_23	OC(=O)CCCCCCCCCC(=O)O	0.87	1.0
Compound_24	N#Cc1ccc(cc1Cl)Br	0.95	1.0
Compound_25	CCC(CC(CCC(CC)CC)C)OCCC#N	0.85	1.0
Compound_26	CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C	0.08	0.0
Compound_27	COCCCNc1cccc2c1C(=O)c1c(C2=O)c(NCCCOC)ccc1	0.03	0.0
Compound_28	CNCCO	0.95	1.0
Compound_29	CCOC(=O)CCN(CC)CC	0.49	0.0
Compound_30	OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O	0.04	0.0
Compound_31	CCCSP(=S)(Oc1ccc(cc1)SC)OCC	0.95	1.0
Compound_32	O=COCCOC=O	0.82	1.0
Compound_33	O=C(OC(C)(C)C)NCC(=O)OC(C)(C)C	0.19	0.0
Compound_34	OCC(Cc1cccc(c1)C)(C)C	0.51	1.0
Compound_35	CC(N1C(=O)CN(C1=O)C(=O)Nc1cc(Cl)cc(c1)Cl)C	0.7	1.0
Compound_36	CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O	0.1	0.0
Compound_37	CC(C(c1ccccc1)(C)C)(c1ccccc1)C	0.99	1.0
Compound_38	CCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_39	COP(=S)(Oc1ccc(c(c1)C(=O)O)N(=O)=O)OC	0.97	1.0
Compound_40	CCC(C(=O)OCC(C)C)(CC)C	0.92	1.0
Compound_41	OCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.36	0.0
Compound_42	COC(=O)N	0.26	0.0
Compound_43	O=N(=O)c1ccc2c3c1cccc3C(=O)c1c2cccc1	1.0	1.0
Compound_44	O=C(c1ccc(c(c1)Cl)Cl)Nc1cc(Cl)c(cc1O)N	0.75	1.0
Compound_45	Brc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.91	1.0
Compound_46	NC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCCCCC1	0.01	0.0
Compound_47	O=C1OC(=O)C2C1C(C)C=CC2	0.68	1.0
Compound_48	O=N(=O)c1cccc(c1N)C	0.95	1.0
Compound_49	COC(=O)c1cc(I)c(cc1OC)NC(=O)C	0.84	1.0
Compound_50	CC=CC=C	0.99	1.0
Compound_51	OCC(CCl)O	0.96	1.0
Compound_52	CCOC(=O)c1ccnc(c1)C(=O)OCC	0.07	0.0
Compound_53	FC(Cl)(Cl)F	0.82	1.0
Compound_54	C#CCN[C@@H]1CCc2c1cccc2	0.01	0.0
Compound_55	CC=CC=CC(=O)O	0.88	1.0
Compound_56	CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)N(C(C1)(C)C)OCC(O)(C)C	0.54	1.0
Compound_57	C1=CC2C(C1)C1CCC2C1	0.87	1.0
Compound_58	CNCCC(c1ccccc1)Oc1ccccc1OC	0.01	0.0
Compound_59	FC(c1ccc(cc1)Cl)(F)F	0.87	1.0
Compound_60	CNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O	0.02	0.0
Compound_61	Clc1ccc(cc1)C(=O)C(Cl)C	0.94	1.0
Compound_62	FC(C1(F)OC1(F)F)(F)F	0.76	1.0
Compound_63	CCCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.93	1.0
Compound_64	COC(=O)[C@H](N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C	0.71	1.0
Compound_65	CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)N	0.03	0.0
Compound_66	Oc1ccccc1Cl	0.89	1.0
Compound_67	O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.37	0.0
Compound_68	CC=C=C	0.99	1.0
Compound_69	Cc1cc(C)c(c(c1)C)O	0.98	1.0
Compound_70	OC1CCCCCCCCCCC1	0.95	1.0
Compound_71	CCN(CCC#N)CC	0.56	1.0
Compound_72	C=CCOC(=O)C(OC(=O)c1cc(N)ccc1Cl)(C)C	0.7	1.0
Compound_73	CCCCCCCCC(=O)NCc1ccc(c(c1)OC)O	0.07	0.0
Compound_74	CCOc1ncc(c2c1C(C(=C(N2)C)C(=O)O)c1ccc(cc1OC)C#N)C	0.27	0.0
Compound_75	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C	0.03	0.0
Compound_76	CCOc1cc(CC#N)ccc1OCC	0.91	1.0
Compound_77	Clc1ccc(c(c1)C(=O)c1ccccc1)NCC1CC1	0.46	0.0
Compound_78	CN1CCC23C4C1Cc1c3c(OC2C(C=C4)O)c(cc1)OCCN1CCOCC1	0.02	0.0
Compound_79	ClC(c1ccccc1C(Cl)(Cl)Cl)Cl	0.87	1.0
Compound_80	COc1cc(ccc1N=NC(C(=O)Nc1cc(Cl)ccc1OC)C(=O)C)N(=O)=O	0.8	1.0
Compound_81	O=C1NCC=CC(=C[C@@H](O)CC(=O)Cc2nc(C(=O)N3C(C(=O)O[C@@H]([C@@H](C=C1)C)C(C)C)CCC3)co2)C	0.05	0.0
Compound_82	COC(C(C(F)(F)F)C(F)(F)F)(F)F	0.72	1.0
Compound_83	CCC(C(=O)Cl)(C)C	0.99	1.0
Compound_84	C#CC1(O)CCC2C1(CC)CCC1C2CCC2=CC(=O)CCC12	0.09	0.0
Compound_85	CCOC(=O)CC1(CCCCC1)C#N	0.97	1.0
Compound_86	N#CCNc1ccccc1	0.78	1.0
Compound_87	ClCC(Cl)(Cl)Cl	0.98	1.0
Compound_88	OCCOCCOCCO	0.98	1.0
Compound_89	OCC(C1CCCCCCCCCCC1)C	0.98	1.0
Compound_90	CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_91	CCOc1ccc(cc1)N=C(Nc1ccc(cc1)OC)Nc1ccc(cc1)OC	0.34	0.0
Compound_92	N#Cc1ccc(cc1)C	0.98	1.0
Compound_93	CCSCCSP(=S)(OCC)OCC	0.68	1.0
Compound_94	CCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_95	CCOP(=S)(c1ccccc1)Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_96	ClC1=C(Cl)C2(C(C1(Cl)C1C2C2C(O1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl	0.52	1.0
Compound_97	OC(c1ccccc1Cl)CNC(C)(C)C	0.03	0.0
Compound_98	N#Cc1c(Cl)cccc1Cl	0.98	1.0
Compound_99	[O-][Cl](=O)(=O)=O	0.93	1.0
Compound_100	NCc1ccco1	0.2	0.0
Compound_101	[NH3+]C[C@@H]1CCC[C@@H](C1)C[NH3+]	0.22	0.0
Compound_102	CC(c1cc(C)c(c(c1)C)N)(c1ccc(cc1)C(c1cc(C)c(c(c1)C)N)(C)C)C	0.98	1.0
Compound_103	Cc1ccccc1F	0.85	1.0
Compound_104	NCCC(N1CC1)C	0.06	0.0
Compound_105	OC(=O)c1cc(ccc1C(=O)O)C(=O)O	0.65	1.0
Compound_106	C=CC(=O)OCCCCCC(C)C	0.98	1.0
Compound_107	ClC(=C(Cl)Cl)C(=C)Cl	0.99	1.0
Compound_108	ClCC(=O)c1ccc(cc1Cl)Cl	0.99	1.0
Compound_109	Nc1ccccc1S(=O)(=O)O	0.43	0.0
Compound_110	Cc1ccc(cc1)S(=O)(=O)O[C@H]1[C@H]2OC[C@@H](O2)[C@H]2[C@H]1O2	0.88	1.0
Compound_111	ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl	0.98	1.0
Compound_112	Oc1ccc(c(c1)O)Cl	0.96	1.0
Compound_113	Nc1ccncc1	0.06	0.0
Compound_114	CCCCCCCCCCCCCCCCCCN=C=O	0.82	1.0
Compound_115	CC1CCCCC1	0.89	1.0
Compound_116	CCCCCO	0.97	1.0
Compound_117	O=N(=O)c1cc(ccc1N(=O)=O)C(=O)O	0.72	1.0
Compound_118	ClC(=O)c1cc(F)c(c(c1F)F)F	0.73	1.0
Compound_119	ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.2	0.0
Compound_120	CC1=C(C)S(=O)(=O)CCS1(=O)=O	0.59	1.0
Compound_121	O=C=NS(=O)(=O)Cl	0.81	1.0
Compound_122	CN(C(C)C)C	0.03	0.0
Compound_123	N#CCC(=O)c1ccccc1Cl	0.96	1.0
Compound_124	COP(=O)(SCn1c(=O)oc2c1ncc(c2)Cl)OC	0.94	1.0
Compound_125	Brc1cc(Br)c(c(c1)C(=O)N)O	0.57	1.0
Compound_126	CCOC(=O)C(NC(=O)c1ccc(cc1)NC)CCC(=O)OCC	0.05	0.0
Compound_127	O=CC(C=O)Br	0.96	1.0
Compound_128	CCCCCc1cc(O)c2c(c1)OC(C1C2C=C(CO)CC1)(C)C	0.22	0.0
Compound_129	CCCCOCCOCCOCO	0.99	1.0
Compound_130	CC(N)C	0.43	0.0
Compound_131	CNC(C1CCC(C(O1)OC1C(N)CC(C(C1O)OC1OCC(C(C1O)NC)(C)O)N)N)C	0.01	0.0
Compound_132	O=C(N1CCN(CC1)c1ccc(nc1)N)OC(C)(C)C	0.06	0.0
Compound_133	OCc1cnc2c(n1)c(N)nc(n2)N	0.5	0.0
Compound_134	OC(=O)C1C2CCC(N1C(=O)OC(C)(C)C)C2	0.03	0.0
Compound_135	CCC1C(=O)CCC1=O	0.93	1.0
Compound_136	CCCCNC(=O)OCC#C	0.33	0.0
Compound_137	Clc1cc(C)c2c(c1)c1cc(Cl)c(c(c1o2)Cl)Cl	1.0	1.0
Compound_138	O=C1COCCN1c1ccc(cc1)N(=O)=O	0.11	0.0
Compound_139	O=C(c1ccc(c(c1)C(=O)OCC1OC1)C(=O)OCC1OC1)OCC1OC1	0.73	1.0
Compound_140	CC(CCC=C(C)C)CCOC(=O)C	0.64	1.0
Compound_141	CN(Cc1cc(ccc1O)C(=O)C)C	0.22	0.0
Compound_142	OCC(C(=O)O)N	0.03	0.0
Compound_143	COc1ccc(cc1)c1ssc(=S)c1	0.13	0.0
Compound_144	COC(=CC)C	0.7	1.0
Compound_145	CC1CCOB(O1)OCCC(OB1OCCC(O1)C)C	0.95	1.0
Compound_146	CC1=CCC(CC1)C(O)(C)C	0.08	0.0
Compound_147	COC1CCC2(CC1)NC(=O)C(=C2O)c1cc(C)ccc1C	0.04	0.0
Compound_148	CC#CCn1c(nc2c1c(=O)n(c(=O)n2C)Cc1nc(C)c2c(n1)cccc2)N1CCC[C@H](C1)N1C(=O)c2c(C1=O)cccc2	0.0	0.0
Compound_149	C=CCc1cc(ccc1O)C(c1ccc(c(c1)CC=C)O)(C)C	0.98	1.0
Compound_150	CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C	0.01	0.0
Compound_151	CCNCC	0.98	1.0
Compound_152	ClC1=C(Cl)C(C(C1Cl)(Cl)Cl)(Cl)Cl	0.81	1.0
Compound_153	Cc1ccc(cc1)N(C)C	0.94	1.0
Compound_154	CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)Cl)C(=O)CO	0.33	0.0
Compound_155	[NH3+]CCCCCCCCC[NH3+]	0.53	1.0
Compound_156	NC(=NC(=O)c1nc(Cl)c(nc1N)N)N	0.02	0.0
Compound_157	SC#N	0.93	1.0
Compound_158	Cc1cccnc1	0.96	1.0
Compound_159	CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2	0.64	1.0
Compound_160	COc1ccccc1P(c1ccccc1)c1ccccc1	0.97	1.0
Compound_161	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(C)C	0.72	1.0
Compound_162	O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1	0.05	0.0
Compound_163	O1CC1COc1ccccc1	0.98	1.0
Compound_164	OCCCCCCC(C)C	0.94	1.0
Compound_165	C=CCS(=O)(=O)O	0.16	0.0
Compound_166	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCC[C@@H](CCCC(C)C)C	0.49	0.0
Compound_167	CN1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.94	1.0
Compound_168	CCCCNC(=O)c1ccc(cc1O)Cl	0.06	0.0
Compound_169	CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C	0.98	1.0
Compound_170	C1CCC2C(C1)O2	0.6	1.0
Compound_171	Brc1cnc2c(c1)cc[nH]2	0.9	1.0
Compound_172	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CO)NC(=O)[C@H](CC(C)C)N)C	0.01	0.0
Compound_173	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CO	0.41	0.0
Compound_174	Oc1ccc(cc1N)S(=O)(=O)O	0.85	1.0
Compound_175	CC(COCC(N1CCCC1)CN(c1ccccc1)Cc1ccccc1)C	0.01	0.0
Compound_176	OC(=O)CCC(=O)O	0.05	0.0
Compound_177	NCCc1cc(OC)c(cc1OC)SCC	0.56	1.0
Compound_178	O=C=Nc1ccc(c(c1)Cl)Cl	0.32	0.0
Compound_179	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C	0.98	1.0
Compound_180	NCCCN(CCO)CCO	0.26	0.0
Compound_181	OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.89	1.0
Compound_182	CN(c1ccc2c(c1)oc1=c([nH]2)c(cc(=O)c1=O)C(=O)O)C	0.05	0.0
Compound_183	Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C	0.0	0.0
Compound_184	Clc1cccc(c1)N1N=C(CC1=O)C	0.32	0.0
Compound_185	O=C(C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)NC1(C)OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O	0.01	0.0
Compound_186	OC(=O)C1CCCO1	0.47	0.0
Compound_187	OC(=O)c1ccc(c(c1)N)C(=O)O	0.05	0.0
Compound_188	N#Cc1ccccc1C	0.98	1.0
Compound_189	Cc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1Cl)Cl	1.0	1.0
Compound_190	CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC	0.62	1.0
Compound_191	CC(c1ccc(cc1)OCC1OC1)(C)C	0.91	1.0
Compound_192	Oc1ccc(cc1)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C	0.0	0.0
Compound_193	OC(=O)C(Br)(Br)Cl	0.9	1.0
Compound_194	O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C	0.33	0.0
Compound_195	CCCCCCCC(=O)NCC(=O)O	0.11	0.0
Compound_196	CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC	0.31	0.0
Compound_197	CCCCOC(=O)C=CC(=O)O	0.83	1.0
Compound_198	Oc1ccc2c(c1)ccc1c2CCC2(C1CCC2=O)C	0.85	1.0
Compound_199	O=C(C(=C)C)OC1CCCCC1	0.96	1.0
Compound_200	OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1	0.18	0.0
Compound_201	BrC(Br)Br	0.99	1.0
Compound_202	Clc1ccc2c(c1)nn(n2)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.98	1.0
Compound_203	c1ccc2c(c1)N(C1CN3CCC1CC3)c1ccccc1CC2	0.01	0.0
Compound_204	COC(=O)C=CC(=O)OC	0.08	0.0
Compound_205	CCc1cccc(c1)C	0.95	1.0
Compound_206	COC(=O)c1sc(cc1N(C(=O)[C@@H]1CC[C@H](CC1)C)C1CCC2(CC1)OCCO2)I	0.06	0.0
Compound_207	CC(C(C(COC(=O)C(C)C)(C)C)OC(=O)c1ccccc1C(=O)OCc1ccccc1)C	0.83	1.0
Compound_208	O=C=Nc1ccc(cc1)Cc1ccccc1	0.4	0.0
Compound_209	CCCCCCCCC(CCCCCC)CO	0.97	1.0
Compound_210	Oc1ccccc1Br	0.99	1.0
Compound_211	BrC1CCC(Br)C(=O)CCC(C(CCC1Br)Br)Br	0.97	1.0
Compound_212	Oc1c(cc(cc1C(C)(C)C)Cn1c(=S)sc2c1cccc2)C(C)(C)C	0.77	1.0
Compound_213	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC	0.5	0.0
Compound_214	Clc1cc(cc(c1O)Cl)c1cc(Cl)c(c(c1)Cl)O	0.98	1.0
Compound_215	COC(=O)CCc1ccc(cc1)OCC(CNC(C)C)O	0.0	0.0
Compound_216	Fc1ccc2c(c1)CCC(O2)C1CO1	0.8	1.0
Compound_217	NNC(=NN)N	0.37	0.0
Compound_218	O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C	0.04	0.0
Compound_219	CCCCCCCCC(=O)OCC(CCCC)CC	0.9	1.0
Compound_220	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.02	0.0
Compound_221	NC1CCCc2c1cccc2	0.4	0.0
Compound_222	CCOC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2	0.44	0.0
Compound_223	CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C	0.03	0.0
Compound_224	OCCc1ccc(cc1)OCC(C=O)O	0.82	1.0
Compound_225	N#Cc1c(N)cccc1F	0.88	1.0
Compound_226	OCC(c1ccc(cc1Cl)Cl)Cn1cncn1	0.74	1.0
Compound_227	BrC(=O)C(Br)(C)C	0.99	1.0
Compound_228	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.1	0.0
Compound_229	OC[C@H]1OC([C@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2OC	0.02	0.0
Compound_230	Nc1ccc(cc1)Oc1ccc(cc1)N	0.99	1.0
Compound_231	C1=CCC(CC1)c1ccc(cc1)C1CCCC=C1	0.79	1.0
Compound_232	CCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_233	C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.99	1.0
Compound_234	CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1OC	0.19	0.0
Compound_235	COc1ccc(cc1)CC(N(CCCCOC(=O)c1ccc(c(c1)OC)OC)CC)C	0.04	0.0
Compound_236	Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	0.94	1.0
Compound_237	Oc1ccc(cc1)CCCCNC[C@@H](c1ccc(c(c1)O)O)O	0.02	0.0
Compound_238	CCCCCCCCCCCCCC[N+](C)(C)C	0.71	1.0
Compound_239	CCCC[C@@H]1CCC(CC1)c1ccc(cc1)C(=O)C	0.79	1.0
Compound_240	COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O	0.01	0.0
Compound_241	CC(Cc1ccc(cc1)O)NCC(c1cc(O)cc(c1)O)O	0.0	0.0
Compound_242	Oc1cccc(c1)C(C)C	0.98	1.0
Compound_243	O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C1(C)OCCO1)C)C	0.16	0.0
Compound_244	CON(C(=O)C=C(OP(=O)(OC)OC)C)C	0.97	1.0
Compound_245	CCCCCCCCCCCCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_246	Clc1cccc(c1Cl)c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_247	CC(=O)OCCC(C(=O)C)Cl	0.91	1.0
Compound_248	CC(CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C)C	0.66	1.0
Compound_249	OCC([C@H]1OC2[C@@H]([C@H]1O)O[C@H](O2)C(Cl)(Cl)Cl)O	0.21	0.0
Compound_250	CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(c(c2I)C(=O)NC)I)c(c(c1I)C(=O)O)I	0.02	0.0
Compound_251	ClCCOS(=O)OC(COc1ccc(cc1)C(C)(C)C)C	0.84	1.0
Compound_252	CC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)c1ccccc1	0.02	0.0
Compound_253	Cc1cn([C@@H]2O[C@@H](C=C2)CO)c(=O)[nH]c1=O	0.0	0.0
Compound_254	CCCCCCCCCCCCCCCCCC(C)C	0.99	1.0
Compound_255	CCCN	0.58	1.0
Compound_256	Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.08	0.0
Compound_257	O[C@@H](COc1ccccc1C1CCCC1)CNC(C)(C)C	0.0	0.0
Compound_258	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl	0.0	0.0
Compound_259	CC(c1ccccc1)(c1ccc(cc1)Nc1ccc(cc1)C(c1ccccc1)(C)C)C	1.0	1.0
Compound_260	Cc1c(C)cccc1O	0.99	1.0
Compound_261	CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)O)C	0.76	1.0
Compound_262	CCOC(=O)c1sc(nc1C)c1ccc(c(c1)C#N)OCC(C)C	0.79	1.0
Compound_263	Nc1ccc(cc1N)S(=O)(=O)O	0.81	1.0
Compound_264	c1cc(OCC2CO2)cc(c1)N(CC1CO1)CC1CO1	0.47	0.0
Compound_265	CC1=NN(C(=O)C1)c1cccc(c1)S(=O)(=O)O	0.21	0.0
Compound_266	CCCC1CCOC(S1)C	0.97	1.0
Compound_267	CCOC(=O)C(Cc1ccccc1)N	0.37	0.0
Compound_268	COC(=O)C1=CCC2N(C1CC2)C	0.02	0.0
Compound_269	CCn1cc[n+](c1)C	0.58	1.0
Compound_270	CCCCCCCCCCOC1OC(CO)C(C(C1O)O)O	0.71	1.0
Compound_271	NC(=O)C[C@@H](C(=O)O)N	0.03	0.0
Compound_272	ClC(N(=O)=O)(Cl)Cl	0.89	1.0
Compound_273	ClCC(C(=O)C(Cl)C)(Cl)C	0.92	1.0
Compound_274	C[NH+]1CC(c2ccccc2)c2c(C1)c(N)ccc2	0.02	0.0
Compound_275	Nc1ncc(s1)N(=O)=O	0.93	1.0
Compound_276	CCN1CCOC1(C)CCC(C)C	0.44	0.0
Compound_277	O=C(N1CC(=O)C1)OC(C)(C)C	0.36	0.0
Compound_278	COC(=O)c1ccccc1OS(=O)(=O)c1ccc(cc1)O	0.9	1.0
Compound_279	CON=C(C(=NOC)C)C(=NOCc1ccccc1C(=NOC)C(=O)NC)C	0.06	0.0
Compound_280	O=c1ccc2c(o1)cccc2	0.87	1.0
Compound_281	ClCC1COC2(O1)CCC(CC2)C(C)(C)C	0.71	1.0
Compound_282	Brc1ccc2c(c1)C(=NC(C(=N2)O)O)c1ccccn1	0.01	0.0
Compound_283	CC(O)C	0.15	0.0
Compound_284	c1cc(OCC2CO2)c2c(c1)[nH]c1c2cccc1	0.87	1.0
Compound_285	CC(NC1CCC(CC1)(c1ccccc1)c1ccccc1)C	0.02	0.0
Compound_286	Clc1cc(cc(c1)Cl)N(=O)=O	0.63	1.0
Compound_287	Nc1ccc(cc1)N1CCOCC1=O	0.08	0.0
Compound_288	Clc1cc(O)c(c(c1)Cl)Cl	0.9	1.0
Compound_289	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)NC)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C(C)[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC	0.03	0.0
Compound_290	CCOC(=O)c1cncn1C(c1ccccc1)C	0.62	1.0
Compound_291	CCCCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O	0.09	0.0
Compound_292	NC1CCC(CC1)CC1CCC(CC1)N	0.1	0.0
Compound_293	O=N(=O)NC1=NCOCN1C	0.77	1.0
Compound_294	OCC(CO)(CO)N	0.04	0.0
Compound_295	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O	0.02	0.0
Compound_296	COC	0.91	1.0
Compound_297	C1=CC2C(C1)C1C=CC2C1	0.77	1.0
Compound_298	CCOC(=O)C(=CCP(=O)(OCC)OCC)C	0.79	1.0
Compound_299	Oc1ccc(cc1)C1(CC2CC1C1C2CCC1)c1ccc(cc1)O	0.99	1.0
Compound_300	CCC(C(=O)[O-])CC	0.82	1.0
Compound_301	O=N(=O)c1cc(c(c(c1Cl)N(=O)=O)Cl)C(F)(F)F	0.98	1.0
Compound_302	OC(=O)c1cccc(c1)C(=O)O	0.78	1.0
Compound_303	CC(c1ccccc1)(OOC(C)(C)C)C	0.95	1.0
Compound_304	Cc1cccc(c1)OCCOc1cccc(c1)C	0.94	1.0
Compound_305	COc1ccc(cc1)C(=O)Nc1ccc(cc1N)C1=NNC(=O)CC1C	0.02	0.0
Compound_306	CCC(C(CO)(CO)C)C	0.35	0.0
Compound_307	N#[N+]c1ccc(cc1Cl)c1ccc(c(c1)Cl)[N+]#N	0.98	1.0
Compound_308	CNCc1cccc2c1cccc2	0.74	1.0
Compound_309	COc1cc(CC2(O)C(N)NC(=NC2=O)N)cc(c1OC)OC	0.04	0.0
Compound_310	CC(CC(C)(C)C)CC(=O)OOC(=O)CC(CC(C)(C)C)C	0.4	0.0
Compound_311	C=CC(=O)OCCOCCOC(OCC(NC(=O)COc1ccc2c(c1)c(=O)c1c(s2)cccc1)(COC(OCCOCCOC(=O)C=C)C)COC(OCCOCCOC(=O)C=C)C)C	0.49	0.0
Compound_312	OC(=O)c1sc(c2c1OCCO2)C(=O)O	0.39	0.0
Compound_313	BrCC(COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC(CBr)(Br)C)(C)C)(Br)C	0.97	1.0
Compound_314	Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N	0.98	1.0
Compound_315	C#CC1(O)CCCCC1	0.34	0.0
Compound_316	NC(=O)NO	0.05	0.0
Compound_317	CCCCCCCCc1ccc(cc1)OCCO	0.99	1.0
Compound_318	Cn1c(N)nc2c(c1=O)[nH]cn2	0.04	0.0
Compound_319	O=C1CCC2C1(C)CCC1C2=CCc2c1ccc(c2)OS(=O)(=O)O	0.12	0.0
Compound_320	CCCCC(C(=O)OCC(COC(=O)C(CCCC)CC)(C)C)CC	0.61	1.0
Compound_321	Brc1cccc(c1Br)Oc1c(Br)c(Br)c(c(c1Br)Br)Br	1.0	1.0
Compound_322	ClCC1CO1	0.16	0.0
Compound_323	CC(OC)CCO	0.88	1.0
Compound_324	COCc1ccc(o1)C=O	0.85	1.0
Compound_325	O=C(C(C)(C)C)CCc1ccc(cc1)Cl	0.95	1.0
Compound_326	Clc1ccc2c(c1)CCc1c(C2=O)nccc1	0.63	1.0
Compound_327	CC(=O)c1cc2c(cc1C(=O)O)C(C)(C)C(CC2(C)C)C	0.73	1.0
Compound_328	COc1cc(Cl)c(c(c1O)Cl)Nc1ccccc1CC(=O)O	0.05	0.0
Compound_329	CC1(C)O[B]OC1(C)C	0.77	1.0
Compound_330	CC(=CCO)C#C	0.48	0.0
Compound_331	FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.67	1.0
Compound_332	C[C@H]1[C@H](NC(=O)C(=NOC(C(=O)O)(C)C)c2csc(n2)[NH3+])C(=O)N1S(=O)(=O)[O-]	0.07	0.0
Compound_333	CC(=O)c1cc(F)c(cc1Cl)Cl	0.89	1.0
Compound_334	CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C	0.99	1.0
Compound_335	Brc1cc(cc(c1)C(C)(C)C)C(C)(C)C	0.99	1.0
Compound_336	CCCCC(COS(=O)(=O)O)CC	0.55	1.0
Compound_337	N#CC(c1ccccc1)NC(Cc1ccccc1)C	0.05	0.0
Compound_338	OCCCNc1nc(NCCCO)c(c(c1N=Nc1c(Cl)cc(cc1S(=O)(=O)O)Cl)C)C#N	0.39	0.0
Compound_339	CCCCN(c1nc(nc(n1)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)N(CCN(c1nc(nc(n1)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)CCCNc1nc(nc(n1)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)CCCNc1nc(nc(n1)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)C1CC(C)(C)N(C(C1)(C)C)C	0.02	0.0
Compound_340	CCC(c1ccccc1)N	0.45	0.0
Compound_341	NC(=N)SCc1csc(n1)N=C(N)N	0.16	0.0
Compound_342	CCO[P+](=O)OCC	0.99	1.0
Compound_343	O=c1[nH]c2c([nH]1)cccc2	0.1	0.0
Compound_344	Cc1ccc(c(c1)C)N(=O)=O	0.97	1.0
Compound_345	ClC(=O)c1ccccc1C(=O)Cl	0.98	1.0
Compound_346	Cc1ccc(cc1)OP(Oc1ccc(cc1)C)Oc1ccc(cc1)C	0.99	1.0
Compound_347	CNC(Cc1ccc(c(c1)OC)O)C	0.21	0.0
Compound_348	NCCS(=O)(=O)C	0.09	0.0
Compound_349	CCCCC[C@@H]1C(=O)CC[C@H]1C(=O)OC	0.87	1.0
Compound_350	OC1CCCCC23C1(CC3)C2	0.47	0.0
Compound_351	CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(CC1)c1cccc(c1)Cl	0.01	0.0
Compound_352	OCCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C	0.03	0.0
Compound_353	Clc1ccc2c(c1)nccc2N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl	0.04	0.0
Compound_354	CCOC(=O)C(c1ccc(cc1)C(=O)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)(C)C	0.02	0.0
Compound_355	O=C1c2ccccc2C(=O)c2c1c(ccc2O)Nc1ccccc1	0.98	1.0
Compound_356	CNN	0.95	1.0
Compound_357	COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3	0.79	1.0
Compound_358	Clc1ccc(cc1)S(=O)(=O)Cl	0.99	1.0
Compound_359	CC(C(=O)Nc1ccccc1)O	0.48	0.0
Compound_360	CC(CCCCCCCOP(=O)(OCCCCCCCC(C)C)O)C	0.85	1.0
Compound_361	CCNC1CCCCC1	0.44	0.0
Compound_362	CN(C(=[O+]n1nnc2c1cccc2)N(C)C)C	0.87	1.0
Compound_363	ONc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.15	0.0
Compound_364	COc1c(OC)c(Cl)c(c(c1Cl)Cl)Cl	0.95	1.0
Compound_365	BrCC(COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)OCC(CBr)Br)Br	0.95	1.0
Compound_366	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F	0.89	1.0
Compound_367	c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3	1.0	1.0
Compound_368	Cc1cc(ccc1Cc1ccccc1)Cc1cccc(c1O)O	0.96	1.0
Compound_369	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.09	0.0
Compound_370	COC(=O)c1nc(Cl)c(nc1N)Cl	0.39	0.0
Compound_371	OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.34	0.0
Compound_372	CN(CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2)C	0.01	0.0
Compound_373	CC(N1CCC(CC1)N(c1ccc(cc1)Cl)C(=O)Cc1ccccc1)C	0.09	0.0
Compound_374	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCCSCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.64	1.0
Compound_375	CCCCOc1ccc(cc1OCC)C=O	0.96	1.0
Compound_376	CC(CCCC(CCCC(C)C)C)CCCCC(CCCC(CCCC(C)C)C)C	0.96	1.0
Compound_377	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)OC(C)(C)C	0.08	0.0
Compound_378	CCOC(=O)[C@H]1[C@@H](O)C[C@@H]2N([C@@H]1CC2)C	0.01	0.0
Compound_379	ClSC(Cl)(Cl)Cl	0.94	1.0
Compound_380	CCN(c1ccc(c(n1)C)N=C1c2nnc(n2N=C1C(C)(C)C)c1cccc(c1)C)CC	0.06	0.0
Compound_381	OP1(=O)Oc2ccccc2c2c1cccc2	0.9	1.0
Compound_382	CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C2C1(C)OC(=O)N2CCCCn1cnc(c1)c1cccnc1)C)C)(C)OC	0.03	0.0
Compound_383	CN1CCN(CC1)C1=Nc2ccc(cc2Oc2c1cc(Cl)cc2)O	0.0	0.0
Compound_384	OC(=O)C(c1ccc(cc1)CC1CCCC1=O)C	0.01	0.0
Compound_385	CCSC(=O)C=C(C=CCC(CCCC(OC)(C)C)C)C	0.5	0.0
Compound_386	CCCCCCC(=Cc1ccccc1)C=O	0.66	1.0
Compound_387	CNC(=O)Oc1cc(C)c(c(c1)C)S(=O)(=O)C	0.84	1.0
Compound_388	Clc1ccc(c(c1)N)Oc1ccccc1	0.99	1.0
Compound_389	Oc1cc(Cl)c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)O	0.33	0.0
Compound_390	O=C(CC(=O)[O-])CC(=O)[O-]	0.06	0.0
Compound_391	COc1ccccc1OCC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)O	0.0	0.0
Compound_392	Clc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccccc1Cl	0.85	1.0
Compound_393	CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl	0.27	0.0
Compound_394	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C(C(Br)(Br)Br)Br	0.98	1.0
Compound_395	COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C	0.24	0.0
Compound_396	NC(C(=O)O)C(C)C	0.02	0.0
Compound_397	O=C1CCC23C(=C1)C(OC2)CC1C3CCC2(C1CCC2=O)C	0.55	1.0
Compound_398	OC(=O)CCC1C(CCC(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.29	0.0
Compound_399	Cc1ccc2c(c1)cccc2	1.0	1.0
Compound_400	O=C1CCC2=C3CCC4(C(C3CCC2=C1)CCC4O)C	0.23	0.0
Compound_401	CCOC(=O)C(CC(=O)OCC)NC1CCC(CC1)CC1CCC(CC1)NC(C(=O)OCC)CC(=O)OCC	0.07	0.0
Compound_402	CCOP(=S)(Oc1noc(c1)c1ccccc1)OCC	0.96	1.0
Compound_403	O=C1c2ncccc2c2c(C1=O)nccc2	0.48	0.0
Compound_404	CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C@@H]1CC[C@@H]([C@@H](C1)OC)Cl)C)CCCC2	0.13	0.0
Compound_405	OCN(C(=O)N)CO	0.15	0.0
Compound_406	O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)N(=O)=O	0.46	0.0
Compound_407	CCN1CCNCC1	0.41	0.0
Compound_408	[O-]C(=O)c1c(I)c(C(=O)[O-])c(c(c1I)N)I	0.21	0.0
Compound_409	NNc1ncnc(c1)N1CCOCC1	0.12	0.0
Compound_410	CN(C(CSC(=O)N)CSC(=O)N)C	0.19	0.0
Compound_411	Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1	0.01	0.0
Compound_412	O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1c(C)cc(c(c1C)S(=O)(=O)NC1CCCCC1)C)Nc1c(C)cc(c(c1C)S(=O)(=O)NC1CCCCC1)C	0.32	0.0
Compound_413	CC(CCC=C(C)C)N	0.01	0.0
Compound_414	COC(=O)C1CCCC(C1)C	0.81	1.0
Compound_415	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)OC	0.71	1.0
Compound_416	NC(=O)NCCc1ccccc1	0.2	0.0
Compound_417	Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1	0.05	0.0
Compound_418	CCOC(=O)C1CC(=CC(=O)C1)O	0.9	1.0
Compound_419	O=C=Nc1ccc(cc1)OC(F)(F)F	0.6	1.0
Compound_420	CCS(=O)(=O)Cl	0.97	1.0
Compound_421	Cc1ccc(cc1)S(=O)(=O)N(CCOS(=O)(=O)c1ccc(cc1)C)CCOS(=O)(=O)c1ccc(cc1)C	0.65	1.0
Compound_422	BrCC(COP(=O)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr)(CBr)CBr	0.99	1.0
Compound_423	Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.98	1.0
Compound_424	COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N	0.17	0.0
Compound_425	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)O	0.02	0.0
Compound_426	CCCCCCC[C@@H]1CCC(CC1)c1ccc(cc1)CC	0.76	1.0
Compound_427	Oc1ncc(cc1Cl)C(F)(F)F	0.97	1.0
Compound_428	Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(N)(C)C	0.0	0.0
Compound_429	Oc1cc(Cl)cc(c1)Br	0.97	1.0
Compound_430	CCCCC(c1ccccc1O)CCC	0.05	0.0
Compound_431	CSc1ccccc1	0.95	1.0
Compound_432	C=CN1CCCC1=O	0.04	0.0
Compound_433	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)C(=CC)C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_434	Clc1ccc(c(c1)Cl)C	0.82	1.0
Compound_435	OCCOCCNC(C)(C)C	0.06	0.0
Compound_436	CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C	0.73	1.0
Compound_437	NCCCCC1NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(O)C)C(=O)NC(C(O)C)CO)NC(=O)C(Cc1ccccc1)N)Cc1c[nH]c2c1cccc2	0.01	0.0
Compound_438	CC(CCCCCCCCCCCCCCC(=O)O)C	0.74	1.0
Compound_439	OC(=O)c1ccccc1Nc1cccc(c1C)Cl	0.12	0.0
Compound_440	CC=C(C)C	0.75	1.0
Compound_441	CC(c1ccc(cc1)S(=O)(=O)c1ccc(c(c1O)O)C(C)C)C	0.74	1.0
Compound_442	O=N(=O)c1cc(N(=O)=O)c(c(c1O)N(=O)=O)O	0.84	1.0
Compound_443	CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC	0.06	0.0
Compound_444	CCCCC1C(=O)NN(C1=O)c1ccccc1	0.03	0.0
Compound_445	Oc1ccc(c(c1Cl)Cl)Cl	0.91	1.0
Compound_446	O=CC12CC=CCC2C2C(O1)CC=CC2	0.92	1.0
Compound_447	CC1NCCOC1c1ccccc1	0.01	0.0
Compound_448	FC(C(F)(F)F)(I)F	0.99	1.0
Compound_449	Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.04	0.0
Compound_450	CCCCCCCCCCN(C)C	0.79	1.0
Compound_451	CC(COCC(O)C)O	0.88	1.0
Compound_452	ClC1C(Cl)C(Br)C(C(C1Br)Br)Br	0.69	1.0
Compound_453	CSC(=O)OC(Cl)C	0.95	1.0
Compound_454	CCCCCCCCCCCCOc1ccc(cc1NC(=O)c1cc(SCCC(=O)O)c2c(c1O)cccc2)C	0.22	0.0
Compound_455	Cn1ccnc1C	0.09	0.0
Compound_456	OC(=O)CCP(CCC(=O)O)CCC(=O)O	0.41	0.0
Compound_457	CCOC(=O)CC(=O)C(F)(F)F	0.95	1.0
Compound_458	CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C	0.66	1.0
Compound_459	Clc1nc(c(s1)C(=O)OCc1ccccc1)C(F)(F)F	0.85	1.0
Compound_460	COc1ccccc1C(=O)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1	0.04	0.0
Compound_461	NCCc1ccc(c(c1C)O)O	0.13	0.0
Compound_462	COc1ccc(cc1)C(=NO)C	0.55	1.0
Compound_463	COCCCOc1cc(ccc1OC)[C@H]([C@H](C(C)C)C[C@@H]([C@H]1OC(=O)[C@@H](C1)C(C)C)NC(=O)OC(C)(C)C)O	0.02	0.0
Compound_464	COc1cc(C)c(c(c1C)C)C=CC(=CC=CC(=CC(=O)O)C)C	0.08	0.0
Compound_465	CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1	0.01	0.0
Compound_466	CCC=CCCOC(=O)CC=CCC	0.98	1.0
Compound_467	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.02	0.0
Compound_468	Fc1ccc(cc1)Br	1.0	1.0
Compound_469	Oc1cc2cccc3c2c(c1O)n1C(=O)c2c(c1n3)c(Cl)c(c(c2Cl)Cl)Cl	0.02	0.0
Compound_470	CCSCCOP(=S)(OC)OC	0.47	0.0
Compound_471	Brc1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)OC(C)(C)C	0.66	1.0
Compound_472	BrC1CCC(Br)C(Br)CCC(C(CCC1Br)Br)Br	1.0	1.0
Compound_473	CCOCCCNC(=O)C(C(CO)(C)C)O	0.11	0.0
Compound_474	CCOC=C	0.99	1.0
Compound_475	OC1=Nc2ccc(cc2C2(N(C1)CCO2)c1ccccc1Cl)Cl	0.0	0.0
Compound_476	CN(CC(CN1c2ccccc2S(=O)(=O)c2c1cccc2)C)C	0.06	0.0
Compound_477	CC(c1cccc(c1)C(C)(C)C)(C)C	0.99	1.0
Compound_478	OC(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.91	1.0
Compound_479	OC(=O)c1cccc(c1Cl)Cl	0.96	1.0
Compound_480	Cc1cccc2c1cccc2	1.0	1.0
Compound_481	O=c1ccccn1O	0.1	0.0
Compound_482	COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2	0.93	1.0
Compound_483	CC(c1n[nH]c(=O)n1N)C	0.04	0.0
Compound_484	COC(=O)CN1CCCC1=O	0.07	0.0
Compound_485	C=CC(C(C(C(I)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_486	O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4(C)O)C	0.08	0.0
Compound_487	CCC(=CCCC(C=C)(O)C)C	0.22	0.0
Compound_488	OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1nc[nH]c1)NC(=O)[C@H](Cc1ccccc1)N	0.01	0.0
Compound_489	COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OCC(C)C)C	0.01	0.0
Compound_490	CCCNC(=O)C(CO)(C)C	0.09	0.0
Compound_491	CCOP(=S)(Oc1cc(C)nc(n1)N(CC)CC)OCC	0.32	0.0
Compound_492	Oc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C2)NC1	0.02	0.0
Compound_493	CCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_494	CCCCCCCCCCC(CCCCCCCC)CO	0.97	1.0
Compound_495	OCCC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.19	0.0
Compound_496	CCCCCCCCCc1cccc(c1)Nc1cccc(c1)CCCCCCCCC	0.85	1.0
Compound_497	CCOc1cc(nc(n1)CC)OP(=S)(OC)OC	0.54	1.0
Compound_498	COc1ccc(cc1)OC	0.84	1.0
Compound_499	O=CC1CCC=CC1	0.9	1.0
Compound_500	COc1ccccc1N(=O)=O	0.98	1.0
Compound_501	NC(C(=O)O)Cc1ccccc1	0.01	0.0
Compound_502	OC(=O)C(C(OC(F)(F)F)(F)F)(F)F	0.9	1.0
Compound_503	Cc1cc(ccc1Oc1ccc(cc1)SC(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C	0.02	0.0
Compound_504	COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CCN(C)C)cc2c1OCO2	0.09	0.0
Compound_505	CC(S)(C)C	0.99	1.0
Compound_506	COC(=O)C1=CCCN(C1)C	0.0	0.0
Compound_507	CC(OC(=O)c1ccc(cc1)O)C	0.97	1.0
Compound_508	CCCCOCCOCCOCOCCOCCOCCCC	0.99	1.0
Compound_509	COC(=O)C1CCCO1	0.71	1.0
Compound_510	O1CCN(CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1	0.02	0.0
Compound_511	O=Nc1ccccc1	0.98	1.0
Compound_512	O=C1NN=C(C1)C	0.15	0.0
Compound_513	CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)OC)C	0.02	0.0
Compound_514	CCCc1ccc(cc1)c1ccc(cc1)C(=O)C	0.94	1.0
Compound_515	NCCc1cc(OC)c(cc1OC)Br	0.03	0.0
Compound_516	C=CCCCCCCCC(=O)N(C)C	0.79	1.0
Compound_517	CC(C(=O)c1ccc(cc1)Cl)C1CC1	0.98	1.0
Compound_518	CCOP(=S)(Oc1ccccc1)OCC	0.99	1.0
Compound_519	ClCC=O	0.97	1.0
Compound_520	CCCCCCCCCO	0.97	1.0
Compound_521	CC(CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C)C	0.39	0.0
Compound_522	COP(=S)(Oc1ccc(cc1)S(=O)(=O)N(C)C)OC	0.94	1.0
Compound_523	CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)CCC	0.8	1.0
Compound_524	CCc1cc(C)cc(c1N)CC	0.68	1.0
Compound_525	CCC[N+](CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC)(C)C	0.02	0.0
Compound_526	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C	0.99	1.0
Compound_527	OC(=O)CN(Cc1c(cnc(c1O)C)COP(=O)(O)O)CCN(Cc1c(cnc(c1O)C)COP(=O)(O)O)CC(=O)O	0.01	0.0
Compound_528	CCCCCCCCC=C	0.97	1.0
Compound_529	OC(=O)C(NC(=O)C(F)(F)F)CCSSCCC(C(=O)O)NC(=O)C(F)(F)F	0.05	0.0
Compound_530	Clc1c(Cl)cccc1N1CC[NH2+]CC1	0.04	0.0
Compound_531	NOC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.82	1.0
Compound_532	O=N(=O)c1cc(C(=O)O)c(c2c1cccc2)O	0.49	0.0
Compound_533	CCN(CC)CC	0.27	0.0
Compound_534	CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C	0.12	0.0
Compound_535	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F	0.0	0.0
Compound_536	O1CCOCC1	0.98	1.0
Compound_537	CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O	0.0	0.0
Compound_538	O=C(C(=O)OCc1ccc(cc1)C)OCc1ccc(cc1)C	0.71	1.0
Compound_539	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H](C2(C)C(=O)O3)O	0.28	0.0
Compound_540	CCOP(=S)(Oc1ccc(cc1)S(=O)(=O)C)OCC	0.95	1.0
Compound_541	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)C(=O)C	0.13	0.0
Compound_542	O=c1c2ccc3c4c2c(c(=O)n1C)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C	0.26	0.0
Compound_543	CSC(=O)c1cccc2c1snn2	0.7	1.0
Compound_544	Brc1ccc2c3c1ccc1c3c(cc2)c(cc1)Br	1.0	1.0
Compound_545	CCOP(=S)(N1C(=O)c2c(C1=O)cccc2)OCC	0.66	1.0
Compound_546	ClC(=O)OC1CCCC1	0.87	1.0
Compound_547	CCCCNc1ccc(c(c1)O)C(=O)OCCN(C)C	0.02	0.0
Compound_548	ClCC(C(=C)Cl)Cl	0.99	1.0
Compound_549	CCCCCCCCCCCCCCCCC#N	0.94	1.0
Compound_550	CCOP(=O)(CC(=O)O)OCC	0.73	1.0
Compound_551	CCCCCCCCc1ccccc1OCCO	0.98	1.0
Compound_552	CC1=CC2C(CC1)[C@H](C)CCC2C(=C)C(=O)O	0.17	0.0
Compound_553	OCc1cncs1	0.79	1.0
Compound_554	O=N(=O)c1ccc(c(c1)C)N(=O)=O	0.98	1.0
Compound_555	CCOc1ccccc1C(=O)N	0.4	0.0
Compound_556	CS(=O)(=O)Oc1ccc(cc1)c1sc2c(c1)ccc(c2)OS(=O)(=O)C	0.99	1.0
Compound_557	CCCCCCCCCCCCCCCCCCc1ccccc1	0.95	1.0
Compound_558	N#Cc1ccc(cc1)C(C)(C)C	0.99	1.0
Compound_559	CP(Cl)Cl	0.97	1.0
Compound_560	O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.92	1.0
Compound_561	CCOC(=O)C(C1CCCCC1)C	0.95	1.0
Compound_562	O=C1CC(N(C1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	0.21	0.0
Compound_563	CCC(c1ccccc1)C(=O)Cl	0.97	1.0
Compound_564	CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)O	0.01	0.0
Compound_565	ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl	0.95	1.0
Compound_566	ClCC(OCOC(=O)C)CCl	0.97	1.0
Compound_567	OCCNc1cc(cc(c1O)N(=O)=O)N(=O)=O	0.06	0.0
Compound_568	COc1c(Cl)ccc(c1F)B(O)O	0.81	1.0
Compound_569	O=CC1COCC1	0.97	1.0
Compound_570	Brc1c(c2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.99	1.0
Compound_571	CC(=O)C(C(=O)C)OOC(C(=O)C)C(=O)C	0.4	0.0
Compound_572	CNC(=O)C	0.75	1.0
Compound_573	c1ccc(cc1)N(Cc1ccccc1)CCN1CCCC1	0.01	0.0
Compound_574	Cc1cc(c(c(c1C)C)O)C(C)(C)C	1.0	1.0
Compound_575	COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC	0.13	0.0
Compound_576	CC(OC(=O)Cl)C	0.98	1.0
Compound_577	CC(=O)Oc1ccccc1	0.99	1.0
Compound_578	Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	0.12	0.0
Compound_579	CCCCCCC1C(=O)CCC1C(=O)OC	0.87	1.0
Compound_580	CCCCS(=O)(=O)O	0.15	0.0
Compound_581	CC1OC1C	0.89	1.0
Compound_582	Nc1nc(OCC(F)(F)F)nc(n1)N(C)C	0.23	0.0
Compound_583	CCc1ccc(cc1)C	0.98	1.0
Compound_584	CCC(CC1(CCCCC1)C(=O)Cl)CC	0.99	1.0
Compound_585	CCN(CCn1c(=O)c(Cc2ccc(cc2)OC)nc2c1cccc2)CC	0.02	0.0
Compound_586	BrC1OC(COC(=O)C(C)(C)C)C(C(C1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C	0.87	1.0
Compound_587	CCCCOCC(OCC(O)C)C	0.9	1.0
Compound_588	CNc1ccc(cc1)O	0.97	1.0
Compound_589	OCC(=O)OC1CC(C)(C=C)C(O)C(C23C(C1(C)C(C)CC2)C(=O)CC3)C	0.27	0.0
Compound_590	COC(=O)CCCC(=O)OC	0.31	0.0
Compound_591	O=C1CC(=NN1c1ccccc1)C	0.03	0.0
Compound_592	CCCCC(COC(=O)C1C(C(=O)OCC(CCCC)CC)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl)CC	0.68	1.0
Compound_593	CCCCCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1	0.98	1.0
Compound_594	CC[C@@H](c1cccc(c1)O)[C@H](CN(C)C)C	0.01	0.0
Compound_595	NCCCC(=O)O	0.01	0.0
Compound_596	O=C=Nc1cc(Cl)cc(c1)Cl	0.3	0.0
Compound_597	Nc1cccc(c1C)N	0.93	1.0
Compound_598	CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O	0.13	0.0
Compound_599	CC(=CC(C)(C)C)C(C(C)(C)C)O	0.59	1.0
Compound_600	CC(C(Cc1ccc(cc1)Cl)(O)C)CN(C)C	0.02	0.0
Compound_601	COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)OC	0.1	0.0
Compound_602	N#Cc1c(O)c(Cl)c(c(c1Cl)C#N)Cl	0.86	1.0
Compound_603	CC(=O)C(=CCC1CC=C(C1(C)C)C)C	0.94	1.0
Compound_604	CC(=O)c1ccc(c(c1Cl)C)S(=O)(=O)C	0.92	1.0
Compound_605	CCCCNc1ccccc1	0.22	0.0
Compound_606	O=C1[C@@H](N)C2N1C(=C(CS2)CSc1nc(=O)c(=O)[nH]n1C)C(=O)O	0.01	0.0
Compound_607	COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F	0.04	0.0
Compound_608	OS(=O)(=O)c1ccc2c(c1)cccc2S(=O)(=O)O	0.92	1.0
Compound_609	CCOC(OCC)OCC	0.92	1.0
Compound_610	Clc1c(O)c(C(=O)N)c(c(c1Cl)C(=O)O)Cl	0.08	0.0
Compound_611	COC1=CCC2=C(C1)CCC1C2CCC2(C1CC(C2)O)CC	0.23	0.0
Compound_612	CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC	0.98	1.0
Compound_613	OC(C(C(=O)O)N)c1ccccc1	0.02	0.0
Compound_614	Clc1ccc(s1)S(=O)(=O)N	0.74	1.0
Compound_615	C=CC(=O)OCCCCOC(=O)Oc1ccc(cc1)C(=O)c1ccccc1	0.97	1.0
Compound_616	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Br	0.0	0.0
Compound_617	Fc1ccc(c(c1)F)C(C(c1ncncc1F)C)(OS(=O)(=O)C[C@@]12CCC(C2(C)C)CC1=O)Cn1cncn1	0.3	0.0
Compound_618	Oc1ccc2c(c1)[nH]cc2	0.84	1.0
Compound_619	CCC(COCC1CO1)(COCC1CO1)COCC1CO1	0.84	1.0
Compound_620	CC(OP(OC(C)C)OC(C)C)C	0.98	1.0
Compound_621	CC=Cc1cccc2c1oc(c1ccccc1)c(c2=O)C	0.98	1.0
Compound_622	OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C	0.21	0.0
Compound_623	CCCCC(COC(=O)C(OC(=O)C)(CC(=O)OCC(CCCC)CC)CC(=O)OCC(CCCC)CC)CC	0.39	0.0
Compound_624	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1sc(cc1C(=O)C)N(=O)=O)CC	0.38	0.0
Compound_625	CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)O	0.5	0.0
Compound_626	CCCCCOC(=O)CC	0.96	1.0
Compound_627	Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O	0.9	1.0
Compound_628	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OC(C(=O)C(C)(C)C)C(=O)Nc1cc(ccc1Oc1ccc(cc1)C(CC(C)(C)C)(C)C)NS(=O)(=O)C	0.5	0.0
Compound_629	Clc1cc(NCc2cccs2)c(cc1S(=O)(=O)N)c1n[nH]nn1	0.3	0.0
Compound_630	CC1CCN(CC1)CCCC(=O)c1ccc(cc1)F	0.01	0.0
Compound_631	OCN1C(=O)NC(=O)C1NC(=O)NCNC(=O)NC1C(=O)NC(=O)N1CO	0.01	0.0
Compound_632	Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc1c(F)cccc1F	0.92	1.0
Compound_633	CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC	0.8	1.0
Compound_634	CCCN(c1c(cc(c(c1N(=O)=O)Cl)C(F)(F)F)N(=O)=O)CCC	0.6	1.0
Compound_635	COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3	0.6	1.0
Compound_636	CCN(C(C)C)C(C)C	0.08	0.0
Compound_637	CCCCCC(=Cc1ccccc1)C=O	0.69	1.0
Compound_638	FC(=O)c1cc(Cl)c(c(c1F)Cl)F	0.95	1.0
Compound_639	CCOP(=S)(Oc1cc(C)ccc1N(=O)=O)NC(CC)C	0.95	1.0
Compound_640	COc1cc2c(cc1OCCCN1CCN(CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N	0.01	0.0
Compound_641	ClC(=CC1C(C1(C)C)C(=O)Cl)C(F)(F)F	0.76	1.0
Compound_642	OCCc1sc[n+](c1C)Cc1cnc(nc1N)C	0.02	0.0
Compound_643	ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_644	CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC	0.0	0.0
Compound_645	COc1cc(ccc1N=NC(C(=O)Nc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1OC)N(=O)=O)C(=O)C)N(=O)=O	0.82	1.0
Compound_646	COc1ccc(cc1)NC(=O)C	0.82	1.0
Compound_647	CC(c1ccc(cc1)C(=O)CC(=O)c1ccccc1)C	0.95	1.0
Compound_648	OCC1OC(CC1O)n1cc(I)c(=O)[nH]c1=O	0.0	0.0
Compound_649	CC(N(C)C)CN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C	0.04	0.0
Compound_650	OC(=O)[C@@H](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C	0.97	1.0
Compound_651	CCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_652	O=C(C1=C(C)OCCS1)Nc1ccccc1	0.11	0.0
Compound_653	CCCN(C1CCc2c(C1)cccc2O)CCc1cccs1	0.26	0.0
Compound_654	CCOC(=O)C(=C(c1ccccc1)c1ccccc1)C#N	0.96	1.0
Compound_655	CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C	0.01	0.0
Compound_656	[O-]C(=O)C[N+](C)(C)C	0.01	0.0
Compound_657	O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C	0.06	0.0
Compound_658	ClC(C=C)CCl	0.89	1.0
Compound_659	COc1ccccc1N	0.99	1.0
Compound_660	CCCCCCCCCCC1OC1	0.97	1.0
Compound_661	Oc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.98	1.0
Compound_662	CCCCC(C)C	0.81	1.0
Compound_663	NC(=S)N	0.87	1.0
Compound_664	O=N(=O)OCCON(=O)=O	0.91	1.0
Compound_665	BrCCCCCCBr	0.84	1.0
Compound_666	CC(C1CCCO1)(C1CCCO1)C	0.44	0.0
Compound_667	O=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OP(=O)(Oc1ccccc1)Oc1ccccc1	0.94	1.0
Compound_668	CCCCCCCCCCCC[N+](C)(C)C	0.69	1.0
Compound_669	Oc1cccc(c1O)S(c1ccccc1)(c1ccccc1)Cl	0.79	1.0
Compound_670	CC#CC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC4(CC3(CCC21)O)OCCO4	0.06	0.0
Compound_671	OC(=O)c1cc(Nc2ccccc2)c(cc1Nc1ccccc1)C(=O)O	0.14	0.0
Compound_672	COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C	0.03	0.0
Compound_673	C#CC(CCC(=C(C)C)C)(O)C	0.09	0.0
Compound_674	CCCCCCCCCCCC(=O)OCC(CO)O	0.58	1.0
Compound_675	CC12CCC(CC1)C(O2)(C)C	0.51	1.0
Compound_676	Cc1ccc2c(c1)cc1c(c2)cccc1	1.0	1.0
Compound_677	O[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)c1ccccc1	0.0	0.0
Compound_678	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC=CCCCCCCCC	0.87	1.0
Compound_679	CCC(c1ccccc1)(C(=O)O)CC	0.64	1.0
Compound_680	CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C	0.29	0.0
Compound_681	CC(CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O	0.0	0.0
Compound_682	O=CCCc1ccc(cc1)C(C)(C)C	0.82	1.0
Compound_683	ClC(=O)c1c(Cl)cccc1Cl	0.93	1.0
Compound_684	CC1=NN(C(=O)C1N=Nc1cc(Cl)c(cc1S(=O)(=O)O)Cl)c1cccc(c1)S(=O)(=O)O	0.83	1.0
Compound_685	O=C(C(=C)C)OCCOC(=O)C(=C)C	0.76	1.0
Compound_686	CCCCCCCC#N	0.94	1.0
Compound_687	Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl	0.99	1.0
Compound_688	CC1CC(C)(C)c2c(C1(C)C)cc(cc2)C(=O)O	0.8	1.0
Compound_689	O=C(NC1C(=O)N2C1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)O)Cc1ccccc1	0.01	0.0
Compound_690	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NCCCCCCNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.01	0.0
Compound_691	CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.18	0.0
Compound_692	CC(NC(=O)NC(C)C)C	0.64	1.0
Compound_693	CC(C=C(C1CC(=O)OC1=O)C)CC(CC(C)C)C	0.12	0.0
Compound_694	CCCCCCCCCCCCCOCC1OC1	0.97	1.0
Compound_695	CSCC(=O)O	0.64	1.0
Compound_696	O=C(N(C)C)SCCCCOc1ccccc1	0.58	1.0
Compound_697	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(CO)CC	0.26	0.0
Compound_698	Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2	0.0	0.0
Compound_699	CC(CC(c1ccccc1N)C)C	0.9	1.0
Compound_700	COc1c(OC)c(OC)cc2c1nc(nc2N)N1CCN(CC1)C(=O)OCC(O)(C)C	0.01	0.0
Compound_701	C=CCc1cc(C)cc(c1O)n1nc2c(n1)cccc2	0.21	0.0
Compound_702	NCCCN(CC)CC	0.45	0.0
Compound_703	Cc1ccc(cc1)S(=O)(=O)NC(=O)NC1C(O)C2(C(C1CC2)(C)C)C	0.02	0.0
Compound_704	OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C	0.0	0.0
Compound_705	CC=CC(=O)O	0.88	1.0
Compound_706	CCCCCCC(CCCC)CO	0.97	1.0
Compound_707	COc1ccccc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C	0.08	0.0
Compound_708	COCC=CCCCC=C	0.97	1.0
Compound_709	CN(CCOC(=O)C(=C)C)C	0.15	0.0
Compound_710	CC(c1cc(cc(c1O)C(C)(C)C)Cn1c(=O)n(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)c(=O)n(c1=O)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C	0.05	0.0
Compound_711	C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1	0.01	0.0
Compound_712	N#CC(c1cccc(c1)C(=O)c1ccccc1)C	0.95	1.0
Compound_713	CCCCCC1=CCCC1=O	0.88	1.0
Compound_714	COC(=O)C1(O)CC(=NN1c1ncccc1Cl)CO	0.02	0.0
Compound_715	CCC(c1ccccc1)C	0.98	1.0
Compound_716	O=Cc1cc(O)c(c(c1)N(=O)=O)O	0.9	1.0
Compound_717	O=C(Nc1ccc2c(c1)C=C(C(=NNc1ccc3c(c1)c(ccc3)S(=O)(=O)O)C2=O)S(=O)(=O)O)N=C1C=CC2=C(C(=CC(=O)C2=C1)NNc1ccc2c(c1)cccc2S(=O)(=O)O)S(=O)(=O)O	0.56	1.0
Compound_718	NC1[C@@H]2[C@H]1CN(C2)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O	0.0	0.0
Compound_719	OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)C1(N)CCCCC1	0.0	0.0
Compound_720	ClC(C(C(F)(F)F)(F)F)Cl	0.75	1.0
Compound_721	O=N(=O)c1cc(cc(c1O)N)S(=O)(=O)O	0.8	1.0
Compound_722	CCCCCCCCc1c(CC)nc2n(c1N)nnc2	0.1	0.0
Compound_723	CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C	0.16	0.0
Compound_724	CC(=O)c1cccc(c1)C(F)(F)F	0.91	1.0
Compound_725	OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N	0.0	0.0
Compound_726	CCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.7	1.0
Compound_727	CCC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)Oc1ccccc1	0.0	0.0
Compound_728	COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_729	FC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F	0.89	1.0
Compound_730	CCN(c1ccc(cc1)N=Nc1ccccc1)CCOC(OCC(C)C)C	0.37	0.0
Compound_731	CCCCCC#CC(=O)O	0.89	1.0
Compound_732	OCCCCCO	0.95	1.0
Compound_733	CC(=C)Cn1c(=O)n(CC(=C)C)c(=O)n(c1=O)CC(=C)C	0.02	0.0
Compound_734	Clc1nc(nc(n1)Cl)Nc1ccccc1Cl	0.98	1.0
Compound_735	O[C@@H]([C@@H](N(C)C)C)c1ccccc1	0.01	0.0
Compound_736	CCSc1nc2c(s1)cccc2	0.93	1.0
Compound_737	O=C(N1CC(OC1(C)C)c1ccco1)C(Cl)Cl	0.35	0.0
Compound_738	COc1c(OC)ccc2c1C(=O)OC2C1N(C)CCc2c1cc1OCOc1c2	0.24	0.0
Compound_739	C=CCOCC(COCC=C)(CO)CC	0.79	1.0
Compound_740	O=C(C(O)(C)C)c1ccc(cc1)Cc1ccc(cc1)C(=O)C(O)(C)C	0.95	1.0
Compound_741	O=C1CC2CCC(C1)N2C(C)C	0.01	0.0
Compound_742	COC(=O)C1CSC(C1=O)C	0.65	1.0
Compound_743	OCCC(O)(C)C	0.52	1.0
Compound_744	OC(=NC1CCC2C1C1CCC2C1)N(C)C	0.08	0.0
Compound_745	CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C	0.61	1.0
Compound_746	Cc1cc(CNc2ncnc(c2Cl)F)c(c(c1)S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.66	1.0
Compound_747	Clc1cc(Cl)c2c(c1)c(O)c(cc2)O	0.96	1.0
Compound_748	Oc1ccc(cc1)c1ccc(cc1)O	0.99	1.0
Compound_749	Nc1ccc(cc1)N=Nc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_750	CCOc1ccccc1	0.99	1.0
Compound_751	O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O	0.13	0.0
Compound_752	BrCC(=O)OCC=CCOC(=O)CBr	0.9	1.0
Compound_753	CCN(CCCN(C)C)CC	0.27	0.0
Compound_754	Nc1n[nH]c(n1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C	0.34	0.0
Compound_755	C=CCOCC1CO1	0.89	1.0
Compound_756	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C	0.02	0.0
Compound_757	FC1(F)c2cc(ccc2c2c1cc(cc2)c1ccc2c(c1)[nH]c(n2)C1NC2CC1CC2)c1cnc([nH]1)C1NCC2(C1)CC2	0.04	0.0
Compound_758	OCCCC(=O)O	0.04	0.0
Compound_759	Br[C@H]1[C@H]2[C@@H]3[C@@H]4C[C@@H]4C(=O)[C@@]3(C)CC[C@@H]2[C@@]2([C@]3([C@@H]1O3)C[C@H](CC2)OC(=O)C(C)(C)C)C	0.89	1.0
Compound_760	c1ccc(cc1)P(c1ccccc1)c1ccccc1	0.99	1.0
Compound_761	CON=C(c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(c(s1)CC(=O)O)C	0.0	0.0
Compound_762	O=C1CN=C(c2c(N1)ccc(c2)N)c1ccccc1	0.04	0.0
Compound_763	CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC	0.46	0.0
Compound_764	N#CC(=Cc1cccc(c1F)Cl)c1ccc(cc1F)Cl	0.62	1.0
Compound_765	COc1ccc(cc1C(C)(C)C)O	0.99	1.0
Compound_766	CN(CCCN1CN(CCCN(C)C)CN(C1)CCCN(C)C)C	0.13	0.0
Compound_767	O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_768	S=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_769	ClCCC(=C(c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.23	0.0
Compound_770	CC(C1OCC(CO1)C(=O)Nc1c(I)c(C(=O)Cl)c(c(c1I)C(=O)Cl)I)C	0.08	0.0
Compound_771	CC(OC(=O)C(C)C)OC(=O)ON1C(=O)CCC1=O	0.07	0.0
Compound_772	Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br	0.97	1.0
Compound_773	NCCCS(=O)(=O)O	0.06	0.0
Compound_774	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(CNC(C(C1(C)O)O)C)C)(C)O	0.01	0.0
Compound_775	CC(C(c1ccc(cc1)O)(c1ccc(cc1)O)C)C	1.0	1.0
Compound_776	CCCCNC(=O)C(NC(=O)C(CCCC)CC)CCC(=O)NCCCC	0.13	0.0
Compound_777	Cc1ccc(c(c1)N(=O)=O)C	0.97	1.0
Compound_778	O=N(=O)c1ccccc1Cl	0.65	1.0
Compound_779	OCCN(N=O)CCO	0.53	1.0
Compound_780	CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C	0.04	0.0
Compound_781	C1CCN(CC1)c1nc2c(s1)cccc2	0.09	0.0
Compound_782	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O	0.89	1.0
Compound_783	O=S1(=O)CCCO1	0.9	1.0
Compound_784	COc1cc(Br)c(cc1CC(N)C)OC	0.13	0.0
Compound_785	CC#N	0.91	1.0
Compound_786	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C	0.63	1.0
Compound_787	CC(CC(C)(C)C)CCOC(=O)c1ccccc1C(=O)OCCC(CC(C)(C)C)C	0.87	1.0
Compound_788	Oc1ccc2c(c1)Oc1c(C2(O)c2c(Cl)c(Cl)c(c(c2C(=O)O)Cl)Cl)ccc(c1)O	0.79	1.0
Compound_789	CC1C(C)(C)C2=C(C1(C)C)c1ncncc1CC2	0.4	0.0
Compound_790	Nc1cc(cc(c1)N(=O)=O)N(=O)=O	0.97	1.0
Compound_791	Clc1ccc(c(c1)Cl)N(=O)=O	0.68	1.0
Compound_792	CN(CCc1c[nH]c2c1c(O)ccc2)C	0.0	0.0
Compound_793	CCCCCCCCCCCCCCO	0.97	1.0
Compound_794	Clc1ccc2c(c1)C(=O)OC2=O	0.99	1.0
Compound_795	OC(C1C2CC3C1C3C2)(c1ccccc1)CCN1CCCCC1	0.01	0.0
Compound_796	COC(=O)c1ccc(cc1)C(=O)OC	0.9	1.0
Compound_797	OCC1OC2(OCc3c2cc(cc3)Cc2ccc(cc2)CC)C(C(C1O)O)O	0.3	0.0
Compound_798	CNC(=S)S	0.67	1.0
Compound_799	N#CCC(n1ncc(c1)c1ncnc2c1cc[nH]2)C1CCCC1	0.09	0.0
Compound_800	N1CCC(CC1)CCc1c[nH]c2c1cccc2	0.01	0.0
Compound_801	ClCCCCCCCl	0.92	1.0
Compound_802	COP(=O)(SCn1nnc2c(c1=O)cccc2)OC	0.79	1.0
Compound_803	C=CS(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C=C	0.09	0.0
Compound_804	CCC[C@H](N1C(=O)OC(=O)[C@@H]1C)C(=O)OCC	0.37	0.0
Compound_805	C1CCCCCCCCCCC1	0.99	1.0
Compound_806	O=C1OC(=O)C2C1C1C=CC2(C1)C	0.81	1.0
Compound_807	CCCCCOC(=O)c1cc(ccc1OC(=O)c1ccc(cc1)OCCCCCCOC(=O)C=C)OC(=O)c1ccc(cc1)OCCCCCCOC(=O)C=C	0.97	1.0
Compound_808	ClCCCCCC(=O)O	0.84	1.0
Compound_809	CC([N-]C(C)C)C	0.75	1.0
Compound_810	CCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC	0.87	1.0
Compound_811	CCN(C(=O)c1ccc(c(c1)OC)O)CC	0.34	0.0
Compound_812	O=N(=O)c1cccc(c1Cl)Cl	0.79	1.0
Compound_813	C1Cc2ccc(cc2)CCc2ccc1cc2	0.98	1.0
Compound_814	C=CCC(=C)C=CC(C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCOS(=O)(=O)O)C(CC%11OC%10CC9OC8CCC7(OC6(C)CCC(C5OC4C(C3(OC2CC1=C)C)O)C)C)OS(=O)(=O)O)(O)C	0.29	0.0
Compound_815	CCCCCCCCCCCC(=O)NCCNCCO	0.84	1.0
Compound_816	FC(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)NCCC[N](O)(C)C)F	0.02	0.0
Compound_817	N#Cc1ccc(cc1)N=C(N)N	0.09	0.0
Compound_818	CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC	0.54	1.0
Compound_819	OC(c1cc(O)cc(c1)O)CNC(C)C	0.0	0.0
Compound_820	CN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.0	0.0
Compound_821	Cc1cc(cc(c1)C)OP(=O)(Oc1cc(C)cc(c1)C)Oc1cc(C)cc(c1)C	0.99	1.0
Compound_822	CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.4	0.0
Compound_823	ClCCN(P1(=O)OCCCN1CCCl)CCCl	0.34	0.0
Compound_824	OS(=O)(=O)c1ccccc1C=Cc1ccc(cc1)c1ccc(cc1)C=Cc1ccccc1S(=O)(=O)O	0.77	1.0
Compound_825	O=C(NC1CC(C2C1OC(O2)(C)C)O)OCc1ccccc1	0.01	0.0
Compound_826	C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C	0.08	0.0
Compound_827	BrCCBr	0.07	0.0
Compound_828	CCCCCCCC[N+]1(C)C2CCC1CC(C2)OC(=O)C(c1ccccc1)CO	0.03	0.0
Compound_829	CNC(C(=O)c1ccc2c(c1)OCO2)C	0.48	0.0
Compound_830	COC(=O)Cl	0.99	1.0
Compound_831	O=N(=O)c1ccc(cc1)OP(=S)(Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O	1.0	1.0
Compound_832	COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C	0.05	0.0
Compound_833	COc1ccc(cc1)C1CCC(=O)CC1	0.95	1.0
Compound_834	Cc1cc(C)c(c(c1)Cl)N	0.99	1.0
Compound_835	OC(=O)Cc1cccc2c1cccc2	0.57	1.0
Compound_836	Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O	1.0	1.0
Compound_837	ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.96	1.0
Compound_838	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OS(=O)(=O)O	0.08	0.0
Compound_839	SC(=Nc1c(cc(cc1C(C)C)Oc1ccccc1)C(C)C)NC(C)(C)C	0.31	0.0
Compound_840	CC(CCOC(=S)S)C	0.62	1.0
Compound_841	ClCC(=O)N(CC=C)CC=C	0.92	1.0
Compound_842	O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O	0.0	0.0
Compound_843	CCCCCc1ccc(cc1O)C	0.07	0.0
Compound_844	CN(CCOc1ccccc1Cc1ccccc1)C	0.01	0.0
Compound_845	ClC(=O)c1c(C)nn(c1Cl)C	0.9	1.0
Compound_846	OCCOc1ccccc1	0.97	1.0
Compound_847	c1ccc2c(c1)Sc1c(N2)cccc1	0.27	0.0
Compound_848	C=COCCOCCOC(=O)C=C	0.98	1.0
Compound_849	OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_850	CNCCCN1c2ccccc2CCc2c1cc(Cl)cc2	0.03	0.0
Compound_851	Nc1ccc(c(c1)N(=O)=O)Cl	0.89	1.0
Compound_852	O=C1CCC(CC1)C1CC2C(C1(C)CC2)(C)C	0.83	1.0
Compound_853	NCCCOCCCCOCCCN	0.49	0.0
Compound_854	CCCCC(COC(=O)C1CC2OC2CC1C(=O)OCC(CCCC)CC)CC	0.75	1.0
Compound_855	OC(=O)c1ccccc1SSc1ccccc1C(=O)O	0.38	0.0
Compound_856	FC(C(F)(F)F)(F)F	0.2	0.0
Compound_857	ClCC(OP(=O)(OC(CCl)CCl)O)CCl	0.58	1.0
Compound_858	CCN(CCOC(=O)C(=C)C)CC	0.36	0.0
Compound_859	CCCCCCCCCc1ccc(cc1)OP(Oc1ccc(cc1)CCCCCCCCC)Oc1ccc(cc1)CCCCCCCCC	0.96	1.0
Compound_860	CC=CC#CC#CC=CC(=O)OC	0.88	1.0
Compound_861	CC(CCC(C#CC(CCC(C)C)(O)C)(O)C)C	0.62	1.0
Compound_862	O=C(OC(C)(C)C)NC(C1OC1)Cc1ccccc1	0.1	0.0
Compound_863	CC(C1OCC(CO1)C(=O)O)C	0.24	0.0
Compound_864	ClC1=C(Cl)C2(C(C1(Cl)C1C2CC=C1)(Cl)Cl)Cl	0.45	0.0
Compound_865	Clc1ccc(c(c1)Cl)Oc1c(N)c(Cl)c(c(c1Cl)Cl)Cl	0.99	1.0
Compound_866	COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N	0.05	0.0
Compound_867	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)CCC(C)C	0.42	0.0
Compound_868	OC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.16	0.0
Compound_869	CSc1ccc(cc1)CC(N)C	0.08	0.0
Compound_870	Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C	0.03	0.0
Compound_871	COC(=O)CCl	0.96	1.0
Compound_872	CCCN(CC1COC2(O1)CCC(CC2)C(C(=O)O)(C)C)CC	0.03	0.0
Compound_873	ClC(C=O)Br	0.99	1.0
Compound_874	CCCCCCCCCCCCBr	0.99	1.0
Compound_875	OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C	0.11	0.0
Compound_876	CCCCCCCCC=CCCCCCCCC(=O)Cl	0.99	1.0
Compound_877	CC1=CC(=O)C(C(=O)O1)C(=O)C	0.57	1.0
Compound_878	O=C1CC(=CC(C1)(C)C)C	0.42	0.0
Compound_879	CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C	0.04	0.0
Compound_880	ClCCOP(OCCCl)OCCCl	0.99	1.0
Compound_881	CCCCCCCCSSCCl	0.99	1.0
Compound_882	N#C[C@@]1(O)CCC2[C@]1(C)CC=C1C2CC=C2[C@]1(C)CCC1(C2)OCCO1	0.11	0.0
Compound_883	C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C	0.12	0.0
Compound_884	CN(S(=O)(=O)c1ccccc1)CCCCCC(=O)O	0.05	0.0
Compound_885	OCCCCCCCl	0.97	1.0
Compound_886	CCCCCCCCCCN(CCCCCCCCCC)C	0.85	1.0
Compound_887	C=CC(=O)OCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)OCCCOC(=O)C=C	0.94	1.0
Compound_888	COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O	0.91	1.0
Compound_889	O1CC1CN(c1ccc(cc1)Cc1ccc(cc1)N(CC1OC1)CC1OC1)CC1OC1	0.19	0.0
Compound_890	CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O	0.01	0.0
Compound_891	CC(=CCOC(=O)C)CCC=C(C)C	0.62	1.0
Compound_892	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)OS(=O)(=O)C)Cc1ccccc1	0.16	0.0
Compound_893	OCNC(=O)c1cccnc1	0.3	0.0
Compound_894	OCCN1CCOC1C(C)C	0.42	0.0
Compound_895	CCN(CC#CCO)CC	0.77	1.0
Compound_896	O=CC#N	0.87	1.0
Compound_897	CCCCCCCC(=O)C	0.96	1.0
Compound_898	CCCCO[P+](=O)C	0.96	1.0
Compound_899	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.22	0.0
Compound_900	C=Cc1cccc(c1)C	0.99	1.0
Compound_901	CC(OC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C)C	0.81	1.0
Compound_902	COC(=O)c1ccc(cc1)N	0.76	1.0
Compound_903	C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C	0.02	0.0
Compound_904	O=C1c2ccccc2c2c3c1cccc3ccc2	1.0	1.0
Compound_905	OCc1cccnc1	0.52	1.0
Compound_906	COc1ccc(cc1N(=O)=O)C(=O)c1cccc(c1)Cl	0.94	1.0
Compound_907	CCN(C(C(c1ccccc1)O)C)C	0.01	0.0
Compound_908	CCOc1ccc(cc1)NC=C(C(=O)OCC)C(=O)OCC	0.69	1.0
Compound_909	COc1ccc(cc1)C(=O)OC(C(C(=O)O)OC(=O)c1ccc(cc1)OC)C(=O)O	0.6	1.0
Compound_910	C1CCC(CC1)N=C=NC1CCCCC1	0.17	0.0
Compound_911	OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C	0.02	0.0
Compound_912	OCC1OC(OC2C(OC(C(C2O)OS(=O)(=O)O)OC2C(COS(=O)(=O)O)OC(C(C2O)NC(=O)C)O)C(=O)O)C(C(C1OC1OC(C(=O)O)C(C(C1OS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O	0.05	0.0
Compound_913	CC(=O)C1CCOC1=O	0.68	1.0
Compound_914	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O	0.0	0.0
Compound_915	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(C)C	0.91	1.0
Compound_916	O=C(NS(=O)(=O)c1ccc(cc1)Cl)NC1CCCCC1	0.02	0.0
Compound_917	CCCCCCCCC=CCCCCCCCC(=O)N(CC(=O)O)C	0.14	0.0
Compound_918	CC(NC=C1C=CC=CC1=O)CNC=C1C=CC=CC1=O	0.04	0.0
Compound_919	O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)C(CNC(C)(C)C)O	0.0	0.0
Compound_920	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	0.82	1.0
Compound_921	CCCN(C)C	0.5	0.0
Compound_922	CCCCCCCCCCCCOC(=O)c1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)N1C(=O)C(N(C1=O)Cc1ccccc1)OCC)Cl	0.2	0.0
Compound_923	COc1ccc2c(c1)[nH]c(n2)S(=O)(=O)Cc1ncc(c(c1C)OC)C	0.59	1.0
Compound_924	COc1cc(Cl)c(cc1CC(N)C)OC	0.88	1.0
Compound_925	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1c[nH]cn1)C)N	0.01	0.0
Compound_926	Cc1ccc(cc1)N	0.99	1.0
Compound_927	Cc1cc(nnc1NCCN1CCOCC1)c1ccccc1	0.08	0.0
Compound_928	OC(=O)c1ccc(cc1)Br	0.94	1.0
Compound_929	ClCC(COc1ccc(cc1)Cc1ccc(cc1)OCC(CCl)O)O	0.78	1.0
Compound_930	C=C1CC(=O)O1	0.89	1.0
Compound_931	CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC	0.93	1.0
Compound_932	CCCCCCCOCC(CC=O)C	0.94	1.0
Compound_933	CCC(C)C	0.97	1.0
Compound_934	CCCC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC	0.69	1.0
Compound_935	COC(=O)CC(=O)c1cccs1	0.87	1.0
Compound_936	NC(=O)OCCCc1ccccc1	0.11	0.0
Compound_937	CCCCCCCCCC[N+](CCCCCCCC)(C)C	0.85	1.0
Compound_938	O=C(N1CC[NH2+]CC1)OC(C)(C)C	0.06	0.0
Compound_939	N#CC1CN(CC1=O)C(=O)OC(C)(C)C	0.12	0.0
Compound_940	OCCN(C(=O)C1CCC(CC1)C(=O)N(CCO)CCO)CCO	0.09	0.0
Compound_941	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCO)C)nc(n1)Nc1ccccc1)C	0.33	0.0
Compound_942	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccccc1)Cc1cccs1	0.0	0.0
Compound_943	NCCCC(OC)OC	0.19	0.0
Compound_944	COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1	0.04	0.0
Compound_945	ClCC(OC)OC	0.93	1.0
Compound_946	CCCCC(COCCCN)CC	0.81	1.0
Compound_947	O=N(=O)c1ccccc1N	0.94	1.0
Compound_948	CC(=O)Nc1cc(NC(=O)C)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_949	OCCSCC	0.96	1.0
Compound_950	OCC(CNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I)O	0.0	0.0
Compound_951	CCC(OOC(C)(C)C)(OOC(C)(C)C)C	0.76	1.0
Compound_952	CCCCCCCCCCCC(=O)NCCC[N+](CC(CS(=O)(=O)[O-])O)(C)C	0.12	0.0
Compound_953	CCCCCCCCCCCCCCC	1.0	1.0
Compound_954	CC(CC=O)O	0.95	1.0
Compound_955	NC(=NCCCCCCN=C(N=C(Nc1ccc(cc1)Cl)N)N)N=C(Nc1ccc(cc1)Cl)N	0.06	0.0
Compound_956	C=Cc1ccncc1	0.96	1.0
Compound_957	NCCCCC(C(=O)O)N	0.04	0.0
Compound_958	Clc1ccccc1C(=O)c1ccc(c(c1O)O)Cl	0.96	1.0
Compound_959	COCCc1ccc(cc1)OCC(C(=O)O)O	0.9	1.0
Compound_960	OC(=O)CCl	0.8	1.0
Compound_961	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)O	0.03	0.0
Compound_962	NC(=O)NS(=O)(=O)c1ccc(cc1)N	0.09	0.0
Compound_963	O=c1c2ccccc2ccc2c1cccc2	0.97	1.0
Compound_964	COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C	0.18	0.0
Compound_965	Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(Cl)c(c2)F	0.24	0.0
Compound_966	OC(=O)c1cc(F)c(cc1Cl)F	0.91	1.0
Compound_967	COCC(O)C	0.97	1.0
Compound_968	CC(C(=CC(C)C)C)OC(COC(=O)C1CC1)(C)C	0.57	1.0
Compound_969	OC(=O)c1ccc(cc1)N	0.01	0.0
Compound_970	CC(OP(=S)(OC(C)C)S)C	0.85	1.0
Compound_971	C1CCCS1	0.66	1.0
Compound_972	CCCCOCCO	1.0	1.0
Compound_973	NC(=O)Nc1ccccc1	0.74	1.0
Compound_974	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H](C[C@@H]1O)N	0.0	0.0
Compound_975	OC(COc1cccc(c1C(=O)C)O)COc1cccc(c1C(=O)C)O	0.68	1.0
Compound_976	CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)C)C	0.6	1.0
Compound_977	OCC(C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(CO)(C)C)O)O)(C)C	0.02	0.0
Compound_978	Fc1ccccc1	0.99	1.0
Compound_979	Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1	0.95	1.0
Compound_980	Oc1ccc(c(c1)C)C	0.94	1.0
Compound_981	OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N[C@H](C1)[C@@H]1[C@H]2O1	0.01	0.0
Compound_982	CCC1C(=NN=C(c2c1cc(OC)c(c2)OC)c1ccc(c(c1)OC)OC)C	0.6	1.0
Compound_983	CCCCCCP(=O)(CCCCCC)CCCCCCO	0.95	1.0
Compound_984	Cc1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N	0.02	0.0
Compound_985	FC(C(F)(F)O)(F)F	0.79	1.0
Compound_986	Nc1nc(Nc2nc(N)nc(n2)N)nc(n1)N	0.94	1.0
Compound_987	COP(=S)(Oc1ccc(cc1)N(=O)=O)OC	1.0	1.0
Compound_988	OCCN1CCCC1	0.87	1.0
Compound_989	O=N(=O)c1cc(N(=O)=O)c2c(c1)n(=O)on2	0.54	1.0
Compound_990	CC(=O)OCC(COC(=O)C)CCOCc1ccccc1	0.92	1.0
Compound_991	CCC=C(C1(CC)C(=O)NC(=O)NC1=O)C	0.13	0.0
Compound_992	CC(c1cccc(c(=O)c1)O)C	0.32	0.0
Compound_993	CCCCC(COCC(COc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1C)C)c1ccc(cc1C)C)O)CC	0.09	0.0
Compound_994	CCCCC(CN(Cn1cncn1)CC(CCCC)CC)CC	0.46	0.0
Compound_995	CCCC(=O)Cl	0.99	1.0
Compound_996	CCCCN(CCCC)CCO	0.87	1.0
Compound_997	OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C	0.1	0.0
Compound_998	ClCCOCCCl	0.87	1.0
Compound_999	C=CC(=O)OCC(COCCCCOCC(COC(=O)C=C)O)O	0.69	1.0
Compound_1000	CSc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.02	0.0