Index	SMILES	Probability	Label
Compound_1	C1CCC(OC1)n1cccn1	0.07	0.0
Compound_2	Clc1ccc(c(c1)N)O	0.92	1.0
Compound_3	Clc1cc(ccc1Oc1ccc(c(c1)O)N)C(F)(F)F	0.93	1.0
Compound_4	Cc1cc2NCCCCCCCCCCNc3cc([n+](CCCCCCCCCC[n+]1c1c2cccc1)c1ccccc31)C	0.1	0.0
Compound_5	Brc1cc(c(c(c1Br)Br)Br)C1(C)CC(c2c1c(Br)c(Br)c(c2Br)Br)(C)C	0.99	1.0
Compound_6	CN(c1nc(=O)c2c([nH]1)nc[nH]2)C	0.05	0.0
Compound_7	COc1c(Cl)cc(cc1Cl)N(=O)=O	0.97	1.0
Compound_8	FC(c1ccc(cc1)N)(F)F	0.93	1.0
Compound_9	CCCCCCCCCCCCC1CC(=O)N(C1=O)C1CC(C)(C)N(C(C1)(C)C)C	0.25	0.0
Compound_10	CN1CCc2c3C1Cc1ccc(c(c1c3ccc2)O)O	0.08	0.0
Compound_11	CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1	0.17	0.0
Compound_12	CC(NCCC(C)C)CCCC(C)C	0.61	1.0
Compound_13	OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O	0.1	0.0
Compound_14	FC(=C(F)F)OC(C(C(F)(F)F)(OC(C(S(=O)(=O)F)(F)F)(F)F)F)(F)F	0.8	1.0
Compound_15	Oc1c(ccc(c1O)C(C)C)c1ccc(cc1)C(C)C	0.99	1.0
Compound_16	CCCCC(CO)(CO)CC	0.6	1.0
Compound_17	O=C(C=Cc1ccccc1)OCc1ccccc1	0.97	1.0
Compound_18	CCOC(=O)C=CC(=O)OCC	0.58	1.0
Compound_19	O[C@H]1CC2CCC([C@H]1C(=O)O)N2C	0.01	0.0
Compound_20	COc1c(Cl)cccc1Cl	0.99	1.0
Compound_21	NCCCC12CCC(c3c1cccc3)c1c2cccc1	0.02	0.0
Compound_22	CC1(C)O[C@H]2[C@@H](O1)O[C@@H]([C@@H]2OCc1ccccc1)[C@H](OCc1ccccc1)COCc1ccccc1	0.66	1.0
Compound_23	CC(CCCCCC(=O)NCCCCCC(=O)O)C	0.05	0.0
Compound_24	Cc1ccc(cc1)N1N=C(CC1=O)C	0.12	0.0
Compound_25	CCC(CC(=O)CC)C	0.83	1.0
Compound_26	CCN(CCCOC(=O)C1(CC2CC1CC2)c1ccccc1)CC	0.07	0.0
Compound_27	CN(CCOC(=O)COc1ccc(cc1)Cl)C	0.09	0.0
Compound_28	O=C(c1ccccc1C(=O)O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.11	0.0
Compound_29	NCCCCCCCC(CCC)CC	0.77	1.0
Compound_30	Cc1cccc2c1ccc1c2cccc1	1.0	1.0
Compound_31	O=C1NCCCN1	0.05	0.0
Compound_32	CC(Br)C	1.0	1.0
Compound_33	CCCCCCCl	0.98	1.0
Compound_34	CC(CC(CC(CC(C)C)O)C)C	0.67	1.0
Compound_35	ClC(=O)C(F)(F)F	0.65	1.0
Compound_36	CC(CCCCCCCOP(Oc1ccccc1)OCCCCCCCC(C)C)C	0.97	1.0
Compound_37	Cc1ncoc1C(=O)N	0.08	0.0
Compound_38	CCCCC(C(=O)Nc1ccc(c(c1)O)NC(=O)C(C(C(F)(F)F)(F)F)(F)F)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.15	0.0
Compound_39	CCCCCOC(=O)c1c(O)c(Cl)cc(c1Cl)Cl	0.91	1.0
Compound_40	CC(Oc1cc(N)c(cc1Cl)Cl)C	0.96	1.0
Compound_41	CCCC=O	0.98	1.0
Compound_42	COc1c(Br)cc(c(c1Br)C)Br	0.99	1.0
Compound_43	NCc1ccc(cc1)OC	0.27	0.0
Compound_44	CN(Cc1ccccc1)CCOC(=O)C=C(N)C	0.02	0.0
Compound_45	CC(c1ccc(c(c1O)C(=O)O)C)C	0.4	0.0
Compound_46	OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C	0.02	0.0
Compound_47	COCCc1ccc(cc1)OCC(CN(C(C)C)N=O)O	0.17	0.0
Compound_48	COc1ccc(cc1NC(=O)CC(=O)C)Cl	0.67	1.0
Compound_49	CCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CC	0.02	0.0
Compound_50	ClCC(=O)Nc1c(C)cc(cc1C)C	0.95	1.0
Compound_51	CC(=C)OC(=O)C	0.89	1.0
Compound_52	CC(=CC=CC(=O)C)CCC=C(C)C	0.35	0.0
Compound_53	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)O	1.0	1.0
Compound_54	C=CC(=O)OCCCCOC(=O)Oc1ccc(cc1)C(=O)O	0.94	1.0
Compound_55	OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_56	OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O	0.57	1.0
Compound_57	OCC1OC(C(C1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O	0.0	0.0
Compound_58	OC(=O)C1NCC(C1)C1CCCCC1	0.02	0.0
Compound_59	N1CCNCCNCCNCC1	0.3	0.0
Compound_60	Brc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O	0.99	1.0
Compound_61	OOC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2	0.07	0.0
Compound_62	CC(CC(C)(C)C)CC(=O)Oc1ccc(cc1)S(=O)(=O)O	0.26	0.0
Compound_63	OCCNP(=O)(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)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	0.49	0.0
Compound_64	O=Cc1cc(n(c1)S(=O)(=O)c1cccnc1)c1ccccc1F	0.91	1.0
Compound_65	COC(=O)CCC(C1CCC2C1(C)C(=O)CC1C2C(OC(=O)C)CC2C1(C)CCC(C2)OC(=O)C)C	0.42	0.0
Compound_66	NCCCCCN	0.72	1.0
Compound_67	Fc1ncc(cc1F)C(F)(F)F	0.84	1.0
Compound_68	O=C1OC(C(O1)(Cl)Cl)(Cl)Cl	0.91	1.0
Compound_69	OC(=O)CCCl	0.49	0.0
Compound_70	CC(Cc1ccccc1F)N	0.24	0.0
Compound_71	OC(=O)CC(CC(C)(C)C)(C)C	0.21	0.0
Compound_72	OCC(COc1ccc(cc1)Cc1ccc(cc1)OCC(CO)O)O	0.23	0.0
Compound_73	O=C(CCc1cc(C)c(c(c1)C(C)(C)C)O)OCCOCCOCCOC(=O)CCc1cc(C)c(c(c1)C(C)(C)C)O	0.76	1.0
Compound_74	CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC	0.95	1.0
Compound_75	Oc1ccccc1c1cccc(c1O)O	1.0	1.0
Compound_76	Nc1ccc(c(c1)N)C	0.93	1.0
Compound_77	Nc1ncc(cc1Cl)C(F)(F)F	0.85	1.0
Compound_78	CCCCCCCCCCCCCCC(c1cc(cc(c1O)C)C(C)(C)C)C	0.39	0.0
Compound_79	OCCNc1ccccc1	0.18	0.0
Compound_80	OC(=O)CC1NC(=O)CNC(=O)C(CCCCN=C(N)N)NC(=O)CCSSCC(NC(=O)C2N(C(=O)C(NC1=O)Cc1c[nH]c3c1cccc3)CCC2)C(=O)N	0.01	0.0
Compound_81	CONC(=O)Nc1ccc(c(c1)Cl)Cl	0.93	1.0
Compound_82	ClC(N(=O)=O)(Br)Br	0.77	1.0
Compound_83	CCCCSc1ccc(cc1)C(c1ccccc1)SCCN(C)C	0.41	0.0
Compound_84	CC1OC(C)OC(C1)OC(=O)C	0.63	1.0
Compound_85	NC(C1(CCC1)c1ccc(cc1)Cl)CC(C)C	0.15	0.0
Compound_86	CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C	0.98	1.0
Compound_87	NNc1nncc2c1cccc2	0.03	0.0
Compound_88	CCOC(=O)CCNc1ccccn1	0.21	0.0
Compound_89	Clc1cc(Cl)c(cc1O)Cl	0.9	1.0
Compound_90	CCOC(=O)C1(CCCCC1)OC(=O)Cc1ccc(cc1Cl)Cl	0.86	1.0
Compound_91	CCCCCCC(c1ccccc1O)C	0.05	0.0
Compound_92	CCCC(O)C	0.81	1.0
Compound_93	CCCCOC(=O)Cl	0.98	1.0
Compound_94	ClC(Br)Cl	0.97	1.0
Compound_95	CCCCCCCCCCCCCCOCCO	0.98	1.0
Compound_96	CC(CP(=O)(CC(CC(C)(C)C)C)O)CC(C)(C)C	0.41	0.0
Compound_97	O=C(c1ccc(cc1)Oc1ccccc1)c1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccccc1	0.99	1.0
Compound_98	COc1ccc(cc1OC)CCN(CCCC(c1cc(OC)c(c(c1)OC)OC)(C(C)C)C#N)C	0.01	0.0
Compound_99	CCOC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@]21CCC(=O)O2)C	0.5	0.0
Compound_100	CCOCOc1ccc(cc1)C(=O)Nc1cccc(c1Cl)Cl	0.94	1.0
Compound_101	OCC(C1(C)OC(OC2C1OC(OC2)c1ccc(cc1)Cl)c1ccc(cc1)Cl)O	0.43	0.0
Compound_102	CCC(=O)N(C1CCN(CC1C)CCc1ccccc1)c1ccccc1	0.05	0.0
Compound_103	Oc1ccc(cc1)C1(CC2CC1C1C2CCC1)C(=O)O	0.55	1.0
Compound_104	OC(COc1cccc2c1CCC(=O)N2)CNC(C)(C)C	0.0	0.0
Compound_105	OC(=O)CC1(CCCCC1)CC(=O)O	0.19	0.0
Compound_106	O=C=Nc1ccc(cc1)Oc1ccc(cc1)N=C=O	0.55	1.0
Compound_107	CCCCNC(=O)OC	0.36	0.0
Compound_108	NC(=O)CCl	0.91	1.0
Compound_109	CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC	0.84	1.0
Compound_110	OC(=O)C=CC=Cc1ccc2c(c1)OCO2	0.81	1.0
Compound_111	NC(=O)CN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_112	O=C(N(c1ccccc1)c1ccccc1)Oc1ccccc1	0.84	1.0
Compound_113	OC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C	0.0	0.0
Compound_114	C=CC=C	1.0	1.0
Compound_115	N#CC(c1ccc(c(c1)OC)OC)C(C)C	0.86	1.0
Compound_116	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	0.01	0.0
Compound_117	OC(=O)CC1OCC=C2C3C1C1NC4=C(N(=O)=O)C(=O)C(=O)C=C4C41C(C3)N(C2)CC4	0.01	0.0
Compound_118	O=C(NNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.07	0.0
Compound_119	CCCCOC(=O)C=C	0.99	1.0
Compound_120	Clc1ccc(cc1)OC(C(=O)OCCCOC(=O)c1cccnc1)(C)C	0.55	1.0
Compound_121	OC(=O)c1cc(ccc1N)S(=O)(=O)O	0.21	0.0
Compound_122	OCC(C(C1OC(O)(CC(C1NC(=O)C)O)C(=O)OC)O)O	0.03	0.0
Compound_123	ClC(SN(S(=O)(=O)c1ccccc1)c1ccccc1)(Cl)Cl	0.96	1.0
Compound_124	CC(=CC(=O)OCC)C=O	0.74	1.0
Compound_125	C=CC(=O)NC(C(=O)OC)OC	0.52	1.0
Compound_126	CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1	0.0	0.0
Compound_127	CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC)C	0.03	0.0
Compound_128	c1ccc(cc1)c1nn([n+](n1)c1ccccc1)c1ccccc1	0.8	1.0
Compound_129	OC(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N	0.03	0.0
Compound_130	N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_131	CC(C(C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O)NC(=O)OCc1ccccc1)C	0.01	0.0
Compound_132	CCC(=O)c1ccc(cc1)C1CCCCC1	0.86	1.0
Compound_133	CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F	0.0	0.0
Compound_134	OC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C)CC(=O)O	0.03	0.0
Compound_135	CNCCCC(c1ccc(c(c1)OC)O)(C(C)C)C#N	0.01	0.0
Compound_136	OC1C(O)C(O)C(C(C1O)O)O	0.32	0.0
Compound_137	CCCCC1(CC)COP(OC1)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	0.89	1.0
Compound_138	ClC=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.1	0.0
Compound_139	COC(=O)CCC(=O)OC	0.38	0.0
Compound_140	ClC(C(c1ccccc1)c1ccccc1)(Cl)Cl	0.91	1.0
Compound_141	Oc1cc(C)c(c2c1cccc2)O	0.99	1.0
Compound_142	O=C1CC(Oc2c1cccc2)c1ccccc1	0.99	1.0
Compound_143	OC(=O)c1cc(c(cc1N)Cl)S(=O)(=O)N	0.03	0.0
Compound_144	CCCC(CO)(CO)C	0.55	1.0
Compound_145	CCCCCCOCCO	0.98	1.0
Compound_146	Nc1scc(n1)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Sc1nc2c(s1)cccc2	0.46	0.0
Compound_147	FC(Oc1ccc(cc1)N)(F)F	0.95	1.0
Compound_148	CCCCCC(=O)OC	0.96	1.0
Compound_149	Oc1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)O	0.12	0.0
Compound_150	CCOC(=O)NS(=O)(=O)c1ccc(s1)Cl	0.15	0.0
Compound_151	Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.94	1.0
Compound_152	ClC(c1ccccc1Cl)Cl	0.4	0.0
Compound_153	O=C(C(=C)C)OCc1ccccc1	0.99	1.0
Compound_154	Brc1cc(Br)c(c(c1)Br)N(c1c(cc(cc1C(F)(F)F)N(=O)=O)N(=O)=O)C	0.92	1.0
Compound_155	CCCCCCC(C(=O)OCC(CN(Cc1ccccc1)CC(COC(=O)C(CCCCCC)(C)C)O)O)(C)C	0.05	0.0
Compound_156	CN(CCC=C1c2ccccc2C(c2c1cccc2)(C)C)C	0.09	0.0
Compound_157	ClC(=CC(=C(Cl)Cl)Cl)Cl	0.97	1.0
Compound_158	CCCCCCCCCCCCCCCCN(C)C	0.87	1.0
Compound_159	CCOC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3F)F	0.1	0.0
Compound_160	C[C@@H]1CCC[C@@H](N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)C	0.06	0.0
Compound_161	NCC(CO)O	0.07	0.0
Compound_162	O=c1[nH]ncc2c1cccc2	0.09	0.0
Compound_163	CCCCCCC=C	0.91	1.0
Compound_164	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.02	0.0
Compound_165	O=C(n1cncc1)n1cncc1	0.33	0.0
Compound_166	CC(NCCC(c1ccccn1)(c1ccccc1)C(=N)O)C	0.0	0.0
Compound_167	CC(CC(CC(=O)CC(C)C)C)C	0.95	1.0
Compound_168	CCCCCCCCCCCCCCCCCCOC(=O)CCC(C(=O)OCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCC	0.28	0.0
Compound_169	ClC(=O)Cc1ccc(cc1Cl)Cl	0.92	1.0
Compound_170	CCCP(=O)(Cl)Cl	0.96	1.0
Compound_171	OCC1CCC(CC1)CO	0.97	1.0
Compound_172	N#Cc1sc(c(c1C)C#N)N	0.71	1.0
Compound_173	OCC(CBr)(CBr)CO	0.71	1.0
Compound_174	O=C1OC(=O)c2c3c1cccc3ccc2	0.95	1.0
Compound_175	OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1	0.88	1.0
Compound_176	CCOP(=O)(Oc1ccc(cc1)S(=O)(=O)C)OCC	0.96	1.0
Compound_177	ClCC(OP(=O)(OC(CCl)C)O)C	0.73	1.0
Compound_178	CCCCNC1CC(C)(C)NC(C1)(C)C	0.05	0.0
Compound_179	ClC(C(=O)c1cc(Cl)c(cc1Cl)Cl)Cl	0.99	1.0
Compound_180	OC(S(=O)(=O)O)COC(=O)c1ccccc1	0.19	0.0
Compound_181	OCC1OC(O)C(C(C1O)O)O	0.2	0.0
Compound_182	ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl	0.5	0.0
Compound_183	OCCCCOC(=O)C=C	0.81	1.0
Compound_184	Cc1ccc2c(c1)ccc(c2)C	0.99	1.0
Compound_185	O=C1NC(=O)NC(=O)C1N=NC1C(=O)NC(=O)NC1=O	0.06	0.0
Compound_186	OCc1c2CC=CC=c2n(c2c1cccc2)C(=O)N	0.01	0.0
Compound_187	OCC(Cn1c(=O)n(CC(CBr)Br)c(=O)n(c1=O)CC(CBr)Br)Br	0.0	0.0
Compound_188	O=C1CCCCCCCCCCCCCCO1	0.96	1.0
Compound_189	CC(=O)NC(=S)Nc1cc(ccc1C)N(=O)=O	0.84	1.0
Compound_190	CCCCN	0.67	1.0
Compound_191	O=N(=O)N1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O	0.9	1.0
Compound_192	OC(=O)CC(=C)C(=O)O	0.24	0.0
Compound_193	C=CC(=O)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)CC)CC	0.75	1.0
Compound_194	Clc1ccc(c(c1)N(=O)=O)Cl	0.65	1.0
Compound_195	C=CC(=O)OC(COCC(OC(=O)C=C)C)C	0.82	1.0
Compound_196	C1CC=CC1	0.92	1.0
Compound_197	C1CCC(C1)P(C1CCCC1)C1CCCC1	0.94	1.0
Compound_198	CNCC(c1ccc(cc1)O)O	0.02	0.0
Compound_199	COC(=O)C1OC1c1ccc(cc1)OC	0.61	1.0
Compound_200	Oc1cc(cc2c1ccc(c2)Nc1ccccc1)S(=O)(=O)O	0.99	1.0
Compound_201	ClCS(=O)(=O)Nc1cc(Cl)c(cc1Oc1cc(Cl)cc(c1Cl)Cl)Cl	0.93	1.0
Compound_202	O=C1Nc2c(O)cc(cc2C(O1)(C#CC1(O)CC1)C(F)(F)F)Cl	0.09	0.0
Compound_203	C=CCc1cc(cc(c1O)CN(CC)CC)c1cc(CC=C)c(c(c1)CN(CC)CC)O	0.08	0.0
Compound_204	COc1ccc(c(c1)C(C(N)C)O)OC	0.02	0.0
Compound_205	CC(=O)CCc1ccccc1	0.83	1.0
Compound_206	COc1cc2c(cc1OC)CC[N+]([C@@H]2Cc1cc(OC)c(c(c1)OC)OC)(C)CCCOC(=O)CCC=CCCC(=O)OCCC[N+]1(C)CCc2c([C@H]1Cc1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC	0.03	0.0
Compound_207	CCOc1cc2N=c3c(Oc2cc1NC(=O)c1ccccc1)c(NC(=O)C)c1=Nc2c(Oc1c3NC(=O)C)cc(c(c2)OCC)NC(=O)c1ccccc1	0.06	0.0
Compound_208	CCCCCCOCCCCCC	0.96	1.0
Compound_209	COc1cccc(c1)C(=O)CCNC(C(c1ccccc1)O)C	0.01	0.0
Compound_210	O=C1COC(=NC2CCCCC2)N1C1CCCCC1	0.03	0.0
Compound_211	CCN(CCOCCOC(=O)C(c1ccccc1)(CC)CC)CC	0.06	0.0
Compound_212	COc1ccc2c(c1)c(CCNC(=O)C)ccc2	0.02	0.0
Compound_213	CNC(=O)c1ccc(c(c1)S(=O)(=O)NC)Cl	0.17	0.0
Compound_214	C=CCOc1c(Br)c(Br)c(c(c1Br)Br)Br	0.95	1.0
Compound_215	CCCCC(c1ccccc1)C#N	0.92	1.0
Compound_216	C#CC(O)(C)C	0.75	1.0
Compound_217	Clc1ccccc1C(=O)C1(Br)CCCC1	0.96	1.0
Compound_218	CC(CC(C)(C)C)CC(=O)OC(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C	0.51	1.0
Compound_219	CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC	0.03	0.0
Compound_220	O=S1(=O)NC(Cc2ccccc2)Nc2c1cc(c(c2)C(F)(F)F)S(=O)(=O)N	0.02	0.0
Compound_221	O=C(c1cccnc1)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC(=O)c1cccnc1	0.02	0.0
Compound_222	c1ccc(cn1)c1nc2c([nH]1)cccc2	0.56	1.0
Compound_223	NCc1ccccc1Cl	0.68	1.0
Compound_224	NCCNCCNCCNCCNCCN	0.02	0.0
Compound_225	OCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C(C)C)NC=O)C)CC(C)C)C)CC(C)C)CC(C)C)CC(C)C	0.01	0.0
Compound_226	OC(=O)c1c(F)cc(cc1F)Br	0.93	1.0
Compound_227	CC1C(C)(C)C2=C(C1(C)C)CCCC2	0.85	1.0
Compound_228	Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl	0.97	1.0
Compound_229	O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.09	0.0
Compound_230	COC(=O)C=C	0.98	1.0
Compound_231	OCC(C(C(Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O	0.0	0.0
Compound_232	C=O	0.99	1.0
Compound_233	CCC1(CO)COC1	0.85	1.0
Compound_234	OCC1OC(Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)C(C(C1O)O)O	0.89	1.0
Compound_235	CCCCCCCCCCC1=C2CCC(C1)C2	0.97	1.0
Compound_236	CC=CC	0.87	1.0
Compound_237	O=C=NCc1cccc(c1)CN=C=O	0.04	0.0
Compound_238	CC(=O)Nc1ccc2c(c1)C(=O)C(=NNc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)C(=C2)S(=O)(=O)O	0.45	0.0
Compound_239	Nc1noc(c1)C	0.2	0.0
Compound_240	O=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O)C(C)C	0.0	0.0
Compound_241	COc1sc(=O)n(n1)CSP(=S)(OC)OC	0.71	1.0
Compound_242	NC(=O)NC(=O)N(Cc1ccc(nc1)Cl)CCS(=O)(=O)O	0.02	0.0
Compound_243	Nc1cc(O)c(cc1S(=O)(=O)N)S(=O)(=O)N	0.04	0.0
Compound_244	CN1CCC(=C2c3ccsc3CCc3c2cccc3)CC1	0.0	0.0
Compound_245	ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O	0.69	1.0
Compound_246	CCOc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.86	1.0
Compound_247	NC12CC3CC(C2)CC(C1)C3	0.0	0.0
Compound_248	CCC(=C(c1cccc(c1)O)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.17	0.0
Compound_249	NCc1ccc(cc1)S(=O)(=O)N	0.02	0.0
Compound_250	NC(=NCC1COc2c(O1)cccc2)N	0.02	0.0
Compound_251	COc1ccc(cc1)N(=O)=O	1.0	1.0
Compound_252	CCCCCCCC(=O)OC	0.95	1.0
Compound_253	CCC(=O)OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C	0.81	1.0
Compound_254	O=N(=O)c1cc(C)c(c(c1)N(=O)=O)O	0.98	1.0
Compound_255	CC1CCCCN1CCCOC(=O)c1ccccc1	0.03	0.0
Compound_256	CCCCCCCCCCCCCO	0.97	1.0
Compound_257	OCOCc1ccccc1	0.88	1.0
Compound_258	CCc1cccc(c1)CC	0.95	1.0
Compound_259	CCOC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)c(n2)OCC	0.03	0.0
Compound_260	CCCCCCCCC	1.0	1.0
Compound_261	Clc1cc(Cl)cc(c1)C(CC(Cl)(Cl)Cl)(O)C	0.95	1.0
Compound_262	COCCN(c1c(C)cccc1C)C(=O)CCl	0.95	1.0
Compound_263	O=C1CC[C@]2(C(=C1)CC[C@@H]1C2(O)CC[C@]2([C@H]1CCC2=O)C)C	0.34	0.0
Compound_264	Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1	0.0	0.0
Compound_265	ClCC(=O)C(Cl)(Cl)Cl	0.97	1.0
Compound_266	CCCCCOc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@H](O)C)C	0.03	0.0
Compound_267	CCCC(=O)N1CCCN(CC1)c1nc(N)c2c(n1)cc(c(c2)OC)OC	0.0	0.0
Compound_268	ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC	0.22	0.0
Compound_269	O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br	0.98	1.0
Compound_270	BrC(N(=O)=O)(Br)Br	0.93	1.0
Compound_271	COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)SC)NC(=O)C)cc(c1OC)OC	0.35	0.0
Compound_272	OCCOCCN1CC2CC1CC2	0.13	0.0
Compound_273	O=C(c1ccccc1)OC(COC(=O)c1ccccc1)COC(=O)c1ccccc1	0.82	1.0
Compound_274	O=CC(C1CCCCC1)C	0.88	1.0
Compound_275	COc1cc2ccc(=O)oc2cc1O	0.68	1.0
Compound_276	N#CCc1cccs1	0.94	1.0
Compound_277	Cc1[nH]nc(c1)C	0.85	1.0
Compound_278	CCCCCC(=Cc1ccccc1)CO	0.63	1.0
Compound_279	N#Cc1ccccc1O	0.97	1.0
Compound_280	CC(CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C)C	0.65	1.0
Compound_281	CNC(=O)Nc1ccc(c(c1)Cl)C	0.69	1.0
Compound_282	Clc1nc(Cl)c(c(c1Cl)S(=O)(=O)C)Cl	0.91	1.0
Compound_283	O=c1n(C)c2n(C)cnc2c(=O)n1C	0.02	0.0
Compound_284	N#Cc1cc(c2ccncc2)c([nH]c1=O)C	0.02	0.0
Compound_285	OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C	0.01	0.0
Compound_286	CCNC(=O)CCCC=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1C=C[C@H](CCc1ccccc1)O)O	0.08	0.0
Compound_287	CNC(=O)N(c1nnc(s1)S(=O)(=O)CC)C	0.49	0.0
Compound_288	CCN(C(=S)S)CC	0.86	1.0
Compound_289	Clc1ccc(cc1)Oc1ccc(cc1O)Cl	0.99	1.0
Compound_290	CCCCNS(=O)(=O)c1ccccc1	0.11	0.0
Compound_291	OC(=O)CCCCCNS(=O)(=O)c1ccc(cc1)C	0.04	0.0
Compound_292	O=C1Nc2ccc(cc2C(=NC1O)c1ccccc1)Cl	0.01	0.0
Compound_293	OCC(CCCc1ccccc1)C	0.94	1.0
Compound_294	CC1(C)OB(OC1(C)C)B1OC(C(O1)(C)C)(C)C	0.61	1.0
Compound_295	Cc1cc(Cc2cc(C)c(c(c2)C)N)cc(c1N)C	0.99	1.0
Compound_296	CCCCCCCCCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_297	CC(N(C(C)C)N=O)C	0.97	1.0
Compound_298	O=C=Nc1cccc(c1)Cl	0.3	0.0
Compound_299	CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)Br	0.33	0.0
Compound_300	COC(=O)C1(CCN(CC1)CCC(=O)OC)N(c1ccccc1)C(=O)CC	0.03	0.0
Compound_301	OCC(Cc1ccc(cc1)C(C(=O)O)C)C	0.05	0.0
Compound_302	CCSCCSP(=S)(OC)OC	0.47	0.0
Compound_303	OCCC(CCc1ccccc1)C	0.96	1.0
Compound_304	CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N	0.89	1.0
Compound_305	OCC1OC(CC1F)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_306	CCCCCC(O)C	0.77	1.0
Compound_307	O=N(=O)c1cc(cc(c1Cl)N(=O)=O)C(F)(F)F	0.98	1.0
Compound_308	Cc1ccc(c(c1)C)C(c1ccccc1)C	0.99	1.0
Compound_309	[O-]C(=O)C(=O)[O-]	0.03	0.0
Compound_310	CC(=C)C(=O)OCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.88	1.0
Compound_311	Nc1ccc(c(c1)S(=O)(=O)O)N	0.87	1.0
Compound_312	CC(c1ccc(cc1)S(=O)(=O)O)C	0.4	0.0
Compound_313	Clc1cc(Cl)c(c(c1)Cl)O	0.68	1.0
Compound_314	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O	0.99	1.0
Compound_315	O=C1OC(=O)C2C1C2(C)C	0.7	1.0
Compound_316	CCCCCCCCCCCCOCCO	0.98	1.0
Compound_317	O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc(c1O)C(=O)C	0.3	0.0
Compound_318	CCC(=O)[C@@H]1CC[C@H](CC1)c1ccccc1	0.93	1.0
Compound_319	C[N+](Cc1ccccc1)(C)C	0.2	0.0
Compound_320	S=C(N(Cc1ccccc1)Cc1ccccc1)SSC(=S)N(Cc1ccccc1)Cc1ccccc1	0.92	1.0
Compound_321	CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C)C	0.21	0.0
Compound_322	CCC(C(=O)c1ccc2c(c1)OCO2)NC	0.51	1.0
Compound_323	Clc1ccc2c(c1)C(=NCC(=O)N2CC(F)(F)F)c1ccccc1	0.02	0.0
Compound_324	Fc1cc2c(=O)c(cn(c2c(c1N1CC2C(C1)CCCN2)F)C1CC1)C(=O)O	0.0	0.0
Compound_325	O=C1NS(=O)(=O)c2c1cccc2	0.02	0.0
Compound_326	CCN(C(=O)N(c1ccccc1)CC)c1ccccc1	0.66	1.0
Compound_327	ClCCN(c1ccc2c(c1)nc(n2C)CCCC(=O)O)CCCl	0.04	0.0
Compound_328	CCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C	0.0	0.0
Compound_329	CCCCCCCCOS(=O)(=O)O	0.42	0.0
Compound_330	OCC1OC2C(C1O)Oc1n2cc(C)c(=O)n1	0.01	0.0
Compound_331	COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)N	0.03	0.0
Compound_332	COC(=O)C(=C)F	0.98	1.0
Compound_333	NCCc1cc(OC)c(cc1OC)SC(C)C	0.54	1.0
Compound_334	Oc1ccc(c(c1)C(=O)O)O	0.2	0.0
Compound_335	OC(=O)c1cc2c(cc1C(=O)C)C(C(C2(C)C)C)(C)C	0.47	0.0
Compound_336	C1CCC(CC1)c1ccccc1	0.75	1.0
Compound_337	CCCCCCCCCCc1ccccc1	0.95	1.0
Compound_338	O=C(NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnc(s1)C)Cn1cnnn1	0.01	0.0
Compound_339	CCCCCCC(CCCCCCCCCCC(=O)OCC(CO)O)O	0.56	1.0
Compound_340	O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1	0.1	0.0
Compound_341	c1ccc2c(c1)nccn2	0.98	1.0
Compound_342	CNCCC(c1cccs1)O	0.04	0.0
Compound_343	CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C	0.06	0.0
Compound_344	O=C1Cc2c(O1)cccc2	0.97	1.0
Compound_345	CCOC(=O)NC1=CC(C=Nc2ccc(cc2C)N(CC)CC)C(=C(C1=O)Cl)C	0.06	0.0
Compound_346	O=C=NS(=O)(=O)c1ccccc1C(F)(F)F	0.76	1.0
Compound_347	CC(=O)Nc1cc(NC(=O)C)c(c(c1)C(=O)O)I	0.02	0.0
Compound_348	OC(=O)CCSCCC(=O)O	0.28	0.0
Compound_349	OOC(=O)c1cccc(c1)Cl	0.9	1.0
Compound_350	NCCc1ccc(cc1)OC(C(=O)O)(C)C	0.01	0.0
Compound_351	OCC=C(CCC=C(CCC=C(C)C)C)C	0.2	0.0
Compound_352	CCc1cccc(c1NC(C(=O)O)C)C	0.01	0.0
Compound_353	COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC(C)(C)C	0.01	0.0
Compound_354	C[C@@H]1N[C@H](C)CN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_355	CC(Nc1ccc(cc1)Nc1ccccc1)CCC(C)C	0.17	0.0
Compound_356	OCC(COc1ccccc1OC)O	0.05	0.0
Compound_357	C=CC(=O)N1CCOCC1	0.49	0.0
Compound_358	O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1	0.03	0.0
Compound_359	COc1ccc2c(c1)C(=O)N(C(=O)C2(C)C)CCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1	0.02	0.0
Compound_360	Oc1cc(Cl)c(c(c1)Cl)c1c(Cl)cc(cc1Cl)Cl	1.0	1.0
Compound_361	CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)CC)C)O)C	0.07	0.0
Compound_362	CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3c(n1)cccc3)c(=O)n2C	0.02	0.0
Compound_363	Oc1ccc(cc1)C(=O)NN=Cc1ccc(o1)N(=O)=O	0.32	0.0
Compound_364	CCOc1ccccc1OCC1CNCCO1	0.01	0.0
Compound_365	CC1CCC(C(C1)OC(=O)C1SCC(O1)O)C(C)C	0.43	0.0
Compound_366	CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1	0.0	0.0
Compound_367	COCC1CN=C(c2c(N1C)ccc(c2)Br)c1ccccc1Cl	0.04	0.0
Compound_368	CC(C(c1ccc(c(c1)O)O)O)N	0.08	0.0
Compound_369	CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1	0.23	0.0
Compound_370	O=N(=O)c1cc(N)c(c(c1)S(=O)(=O)O)O	0.29	0.0
Compound_371	CCC(C(=O)O)Cc1c(I)cc(c(c1I)N)I	0.01	0.0
Compound_372	O=CN(C(=C(SSC(=C(N(Cc1cnc(nc1N)C)C=O)C)CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)C)Cc1cnc(nc1N)C	0.0	0.0
Compound_373	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO	0.22	0.0
Compound_374	OCCOc1ccc(cc1)C(c1ccc(cc1)OCCO)(C)C	0.7	1.0
Compound_375	CCCCCCCCCCCCNC(=O)c1ccc(cc1)OC	0.42	0.0
Compound_376	CSc1nc2c(s1)cccc2	0.98	1.0
Compound_377	OCCCCCCCCCCCCCCCCCCCCP1C2CCCCC1CC2	0.81	1.0
Compound_378	OC(=O)CCc1c(I)cc(c(c1I)N=CN(C)C)I	0.05	0.0
Compound_379	O=C1N=C(OC1c1ccccc1)N	0.0	0.0
Compound_380	CCCCC(C(=O)Nc1cc(Cl)c(c(c1O)Cl)CC)Oc1ccc(cc1C(C)(C)C)C(C)(C)C	0.49	0.0
Compound_381	COc1ccc(cc1)C(OC)OC	0.74	1.0
Compound_382	CCC1CO1	0.98	1.0
Compound_383	CCCCNC(=O)c1ccccc1C(=O)N1CCOCC1	0.04	0.0
Compound_384	O=c1[nH]c(c2c1c([nH]c2=O)c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1	0.41	0.0
Compound_385	O=C(Nc1c(Br)cc(cc1Br)Br)C=CC(=O)Nc1c(Br)cc(cc1Br)Br	0.85	1.0
Compound_386	c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2	1.0	1.0
Compound_387	Cc1c(C)c(N(=O)=O)c(c(c1C)N(=O)=O)C(C)(C)C	0.98	1.0
Compound_388	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.02	0.0
Compound_389	CC(=CC(=O)O)C	0.36	0.0
Compound_390	OC1C(O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)OC(C(C1O)O)C	0.21	0.0
Compound_391	OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I	0.0	0.0
Compound_392	O=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=O	0.66	1.0
Compound_393	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)OP(=O)(O)O)C	0.07	0.0
Compound_394	OC(=O)CI	0.78	1.0
Compound_395	CN[C@H]1Cc2c(CC1)[nH]c1c2cc(cc1)C(=O)N	0.01	0.0
Compound_396	CCOCCCOCC	0.96	1.0
Compound_397	COCC(=O)Nc1cc(ccc1N=Nc1sc(c(c1C#N)Cl)C=O)N(CC)CC	0.21	0.0
Compound_398	CCSCSP(=S)(OCC)OCC	0.92	1.0
Compound_399	O=c1cc(oc2c1cccc2)c1ccccc1	0.98	1.0
Compound_400	Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl	1.0	1.0
Compound_401	NC(=N)c1ccc(cc1)C=C1c2ccccc2c2c1cccc2	0.15	0.0
Compound_402	Oc1cccc(n1)C(=O)O	0.17	0.0
Compound_403	Nc1nc(nc(n1)Cl)NC(C)(C)C	0.8	1.0
Compound_404	CC(c1ccccc1)c1ccccc1	0.92	1.0
Compound_405	CN(C(=O)Nc1ccc(cc1)Cl)C	0.91	1.0
Compound_406	On1nnc2c1cccc2	0.76	1.0
Compound_407	CC(=O)OCC=CCOC(=O)C	0.67	1.0
Compound_408	Cc1ncc([nH]1)N(=O)=O	0.71	1.0
Compound_409	CCCC(=CCC)C(=O)O	0.5	0.0
Compound_410	CN1CCCCC1	0.21	0.0
Compound_411	CCOC(=O)[C@@H](NC(C(=O)N1CC2(CC1C(=O)O)SCCS2)C)CCc1ccccc1	0.01	0.0
Compound_412	c1ccc(cc1)Nc1nn(c[n+]1c1ccccc1)c1ccccc1	0.74	1.0
Compound_413	NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O	0.01	0.0
Compound_414	O=C(Nc1ccc(cc1)NC(=O)CC(=O)C)CC(=O)C	0.25	0.0
Compound_415	CCCCOc1ccc(cc1)NC(=S)Nc1ccc(cc1)N(C)C	0.43	0.0
Compound_416	O=C1c2cc(ccc2C(=O)c2c1cccc2)S(=O)(=O)O	0.37	0.0
Compound_417	O=C(c1c(Br)c(Br)c(c(c1Br)Br)Br)Cc1c(Br)c(Br)c(c(c1Br)Br)Br	0.98	1.0
Compound_418	CCCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.98	1.0
Compound_419	CCc1nnc(s1)NS(=O)(=O)c1ccc(cc1)N	0.06	0.0
Compound_420	Clc1ccc(c(c1)Cl)Oc1c(N)cc(c(c1Cl)Cl)Cl	0.98	1.0
Compound_421	O[C@H](c1ccccc1)[C@@H](N)C	0.01	0.0
Compound_422	CCCCCl	0.96	1.0
Compound_423	O[C@H]1C(O)O[C@@H]([C@@H]1OCc1ccccc1)[C@H](OCc1ccccc1)COCc1ccccc1	0.53	1.0
Compound_424	NCC(c1ccc(cc1)Cl)CC(=O)O	0.01	0.0
Compound_425	CCCCC(CN(CC(CCCC)CC)CC(CCCC)CC)CC	0.74	1.0
Compound_426	CCOC(C(Cl)Cl)OCC	0.92	1.0
Compound_427	FC(C1(F)C(F)(F)C(F)(F)C(C(C1(F)S(=O)(=O)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_428	OC(=O)C(CS(=O)(=O)c1ccc(cc1)F)(O)C	0.63	1.0
Compound_429	CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C	0.86	1.0
Compound_430	COc1c(OC)ccc2c1C(=O)OC2	0.7	1.0
Compound_431	COC(=O)C(c1ccccc1)(C)C	0.95	1.0
Compound_432	CCCCOC(=O)NC1CCC(CC1)CC1CCC(CC1)NC(=O)OCCCC	0.1	0.0
Compound_433	Brc1ccc(c(c1)Cl)O	0.99	1.0
Compound_434	CCCC(=O)Oc1ccccc1	0.99	1.0
Compound_435	CC(c1c(Cl)ccc(c1Cl)F)O	0.95	1.0
Compound_436	OCCOCCCl	0.98	1.0
Compound_437	Cn1c(OCCC)n[nH]c1=O	0.23	0.0
Compound_438	NCC(CN)O	0.14	0.0
Compound_439	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.0	0.0
Compound_440	OCCN1CN(CCO)CN(C1)CCO	0.09	0.0
Compound_441	O=C(C1C(=O)c2c(C1=O)cccc2)C(c1ccccc1)c1ccccc1	0.67	1.0
Compound_442	O=S1(=O)CCCCN1c1ccc(cc1)S(=O)(=O)N	0.01	0.0
Compound_443	[O-]C(=O)O	0.82	1.0
Compound_444	COCCN(c1c(C)cccc1C(=O)O)C(=O)CO	0.1	0.0
Compound_445	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@@H](C)CC(=O)C2	0.33	0.0
Compound_446	CN(C1C(=O)C(=C(C2(C1CC1Cc3c(C(=C1C2=O)O)c(O)ccc3N(C)C)O)O)C(=O)N)C	0.06	0.0
Compound_447	OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O	0.24	0.0
Compound_448	NC(=O)C(Br)Cl	0.94	1.0
Compound_449	CC(c1cccc(c1O)C(C)C)C	0.68	1.0
Compound_450	ClCC=CCl	0.97	1.0
Compound_451	COC(=O)c1ccc(cc1N(=O)=O)C(=O)Nc1cc(Cl)ccc1Cl	0.8	1.0
Compound_452	CCO	0.99	1.0
Compound_453	Clc1c2=Nc3ccc(c(c3Oc2c(c2=Nc3c(Oc12)c(c(cc3)N)S(=O)(=O)O)Cl)S(=O)(=O)O)N	0.78	1.0
Compound_454	CCCCCCC(COS(=O)(=O)O)CCCC	0.53	1.0
Compound_455	OC(=O)CCCCCCCCCCCCC(=O)O	0.87	1.0
Compound_456	Cc1ccccc1C	0.99	1.0
Compound_457	CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O	0.03	0.0
Compound_458	CC(c1cccc(c1N=C=Nc1c(cccc1C(C)C)C(C)C)C(C)C)C	0.76	1.0
Compound_459	O=C(OCc1ccccc1)NCCCCCN(C(=O)C)O	0.08	0.0
Compound_460	Nc1ccc(c(c1)N(=O)=O)O	0.85	1.0
Compound_461	CCOP(=S)(Oc1nccnc1)OCC	0.79	1.0
Compound_462	NC(=O)NN=C1C=C2C(O)CN(C2=CC1=O)C(C)C	0.01	0.0
Compound_463	CC(c1ccc(c(c1)S(=O)(=O)c1cc(ccc1O)C(CC(C)(C)C)(C)C)O)(CC(C)(C)C)C	0.82	1.0
Compound_464	S=c1[nH]c2c([nH]1)cccc2	0.44	0.0
Compound_465	CN1CCN(CC1)Cc1ccccc1	0.01	0.0
Compound_466	CCCCCCCCCC(=O)OC	0.95	1.0
Compound_467	CNC(=S)NN	0.7	1.0
Compound_468	Nc1ccc(cc1)C(=O)N	0.91	1.0
Compound_469	CCOC(=O)CCSP(=S)(OC(C)C)OC(C)C	0.88	1.0
Compound_470	Clc1cccc2c1[nH]c1cc3c(cc1c2=O)[nH]c1c(c3=O)cccc1Cl	0.93	1.0
Compound_471	ClCC(C(Cl)(Cl)Cl)Cl	0.98	1.0
Compound_472	CC[N+](Cc1ccccc1Br)(C)C	0.34	0.0
Compound_473	OCC(CO)(N)C	0.03	0.0
Compound_474	CC(COC(=O)CC1CO1)C	0.86	1.0
Compound_475	CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_476	COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC	0.98	1.0
Compound_477	NC1CCC(CC1C)CC1CCC(C(C1)C)N	0.03	0.0
Compound_478	O=C1CC[C@@](C(=O)N1)(C1CCN(CC1)Cc1ccccc1)c1ccccc1	0.0	0.0
Compound_479	CC1(C)[C@H]2C[C@H]3[C@]([C@@H]1C2)(C)O3	0.86	1.0
Compound_480	CCNc1nc(NCC)nc(n1)OC	0.41	0.0
Compound_481	CCCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F	0.35	0.0
Compound_482	CN1CCN(CC1)C(=O)OC1c2nccnc2C(=O)N1(=O)c1ccc(cn1)Cl	0.0	0.0
Compound_483	CC1CCCO1	0.92	1.0
Compound_484	CN([C@H](Cc1ccccc1)C)Cc1ccccc1	0.01	0.0
Compound_485	O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N	0.03	0.0
Compound_486	OC(COc1cccc2c1cc[nH]2)CNC(C)C	0.0	0.0
Compound_487	C=CCONC(=C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)CCC	0.45	0.0
Compound_488	CCC(c1ccccc1)C(=O)OCCN(CC)CC	0.04	0.0
Compound_489	O=C(OOC(C)(C)C)CCCCCC(C)(C)C	0.8	1.0
Compound_490	C[n+]1cccc(c1)OC(=O)N(C)C	0.03	0.0
Compound_491	CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C	0.98	1.0
Compound_492	CCCCCCCCCCCCCCC(c1cc(C)cc(c1O)C)C	0.34	0.0
Compound_493	COC(=O)c1ccc(c(c1)N)C	0.86	1.0
Compound_494	Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N	0.18	0.0
Compound_495	OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.03	0.0
Compound_496	OCNC(=O)c1ccccc1C(F)(F)F	0.64	1.0
Compound_497	c1scc(n1)c1nc2c([nH]1)cccc2	0.03	0.0
Compound_498	CCCCN(CCCC)CCNc1onc(n1)c1ccccc1	0.05	0.0
Compound_499	CCCCCCCCCCCCC1CC(=O)N(C1=O)C1CC(C)(C)N(C(C1)(C)C)C(=O)C	0.17	0.0
Compound_500	OC(=O)Cc1cc(C)ccc1Nc1c(F)cccc1Cl	0.01	0.0
Compound_501	CCCCOCCOCCO	0.99	1.0
Compound_502	C=COCC(C)C	0.94	1.0
Compound_503	CC=CCC1(CC)C(=O)NC(=O)NC1=O	0.13	0.0
Compound_504	FC(Oc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C)(Br)F	0.92	1.0
Compound_505	CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)(c1ccccc1)C	0.93	1.0
Compound_506	COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl	0.89	1.0
Compound_507	COC=C(c1ccccc1Oc1ncnc(c1)Cl)C(=O)OC	0.64	1.0
Compound_508	O=C([C@@H]1[C@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2	0.91	1.0
Compound_509	CC(Cc1ccccc1)NCc1ccccc1Cl	0.08	0.0
Compound_510	CCCCCCCCCCCCCCCCCC(=O)OCCO	0.97	1.0
Compound_511	COc1cc(Cc2cnc(nc2N)N)cc(c1O)OC	0.09	0.0
Compound_512	CCN(C(=O)CC(=O)C)CC	0.82	1.0
Compound_513	O=C(C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C	0.01	0.0
Compound_514	Brc1cc(c(c(c1Br)Br)Br)C1(C)OC(c2c1c(Br)c(Br)c(c2Br)Br)(C)C	0.96	1.0
Compound_515	CC(=C)C	0.84	1.0
Compound_516	CCCCCCCCCC(C)C	0.99	1.0
Compound_517	CCCCCCCO	0.96	1.0
Compound_518	OC1CC(C)(C)N(C(C1)(C)C)[O]	0.29	0.0
Compound_519	CN(C(=S)SC(=S)N(C)C)C	0.16	0.0
Compound_520	Clc1cc(Cl)cc(c1)C(=O)Cl	0.93	1.0
Compound_521	NC(=O)NC1CCCCC1	0.29	0.0
Compound_522	Clc1ccc(c(c1)N(=O)=O)O	0.94	1.0
Compound_523	Cc1ccc(cc1)S(=O)(=O)OCC1OC1	0.85	1.0
Compound_524	Brc1cc(Oc2cc(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br	1.0	1.0
Compound_525	CCCCCC(C=CC1C(O)CC2C1CC(=CCCCC(=O)O)O2)O	0.21	0.0
Compound_526	CC(C(=O)O)S	0.36	0.0
Compound_527	C1CC2CC1C=C2	0.92	1.0
Compound_528	OC(=O)c1ccccc1Nc1ccccc1	0.07	0.0
Compound_529	N#CCCOC(=O)C1=C(C)Nc2c(C1c1ccc(cc1OC)C#N)c(OCC)ncc2C	0.1	0.0
Compound_530	CCCCCCCCCCOS(=O)(=O)O	0.42	0.0
Compound_531	CCOC(=O)C1=CC2C(C(C1)OS(=O)(=O)C)OC(O2)(C)C	0.52	1.0
Compound_532	NCC=C(CCC=C(C)C)C	0.05	0.0
Compound_533	Cc1ccc2c(n1)c(O)ccc2	0.98	1.0
Compound_534	Clc1cc(Cl)c(c(c1Cl)N)Cl	0.99	1.0
Compound_535	CN1C(=O)CN=C(c2c1ccc(c2)N(=O)=O)c1ccccc1F	0.01	0.0
Compound_536	OC(=O)CCC1CCCCC1	0.2	0.0
Compound_537	Clc1cc(Cl)cc(c1)C(CC(Cl)(Cl)Cl)(Cl)C	0.98	1.0
Compound_538	CC(C1OCC=CCO1)C	0.84	1.0
Compound_539	OCC1OC(CC1O)n1cnc2c1[nH]c(N)nc2=O	0.0	0.0
Compound_540	OC(=O)Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1	0.5	0.0
Compound_541	c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1	0.0	0.0
Compound_542	CC(COC(=O)[C@@H](Cl)C)C	0.95	1.0
Compound_543	c1ccc(cc1)C=NN=Cc1ccccc1	0.51	1.0
Compound_544	CCCCN(C(=O)C)CCC(=O)OCC	0.78	1.0
Compound_545	O=CC[C@@H](CCC=C(C)C)C	0.14	0.0
Compound_546	Clc1ccccc1Cl	0.84	1.0
Compound_547	OC(=O)CCC(C(=O)O)N	0.01	0.0
Compound_548	CC(OC(=N[C@H](C(=N[C@@H](c1nc2c(s1)cc(cc2)F)C)O)C(C)C)O)C	0.09	0.0
Compound_549	CN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)C	0.01	0.0
Compound_550	OC(=O)CC(C(=O)O)O	0.08	0.0
Compound_551	COC(=O)C1CC(=O)C(CC1=O)C(=O)OC	0.73	1.0
Compound_552	O=C(c1ccc(cc1)N(=O)=O)Nc1ccc(cc1)C(=O)N	0.93	1.0
Compound_553	OC(C(C)(C)C)C=Cc1ccc2c(c1)OCO2	0.13	0.0
Compound_554	N1CCc2c(C1)cccc2	0.01	0.0
Compound_555	CC(CC(c1ccc(cc1)O)(c1ccc(cc1)O)C)C	1.0	1.0
Compound_556	CC[C@@H]1CCC(CC1)c1ccc(cc1)Br	0.96	1.0
Compound_557	CNC(=O)ON=C(C(S(=O)C)C)C	0.05	0.0
Compound_558	CCN=C1OC(C(=N1)O)c1ccccc1	0.03	0.0
Compound_559	Nc1ccc(cc1)S(=O)(=O)N=C(Nc1oc(c(n1)C)C)N	0.12	0.0
Compound_560	O=C1Cc2c(N1)cc(cc2)Cl	0.91	1.0
Compound_561	CN=C=S	0.9	1.0
Compound_562	C1CC=CCCC=C1	0.96	1.0
Compound_563	CCOC(=O)OCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.44	0.0
Compound_564	ClC(=C)Cl	0.99	1.0
Compound_565	CC(SSC(C)C)C	0.97	1.0
Compound_566	OCC(COC(=O)CS)O	0.62	1.0
Compound_567	OC[C@@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O	0.05	0.0
Compound_568	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_569	O=N(=O)c1ccc(cc1)Nc1ccccc1	0.99	1.0
Compound_570	OS(=O)(=O)c1c2ccc(cc2ccc1C(C)(C)C)C(C)(C)C	0.8	1.0
Compound_571	CCCCC(COC(=O)c1ccc(cc1)N)CC	0.61	1.0
Compound_572	CCC1(C(=O)NC(=O)N(C1=O)C)c1ccccc1	0.02	0.0
Compound_573	CCCCOCCOCCOC(=O)C	0.95	1.0
Compound_574	O=C1NCCN1	0.22	0.0
Compound_575	CCCN(=O)=O	0.88	1.0
Compound_576	COCC(C(C)C)(CCC(C)C)COC	0.87	1.0
Compound_577	CCCNP(=S)(N)N	0.25	0.0
Compound_578	O[C@H]1C[C@H](C)S(=O)(=O)c2c1ccs2	0.36	0.0
Compound_579	Oc1ccc(cc1)[C@@H]1[C@@H](CC[C@@H](c2ccc(cc2)F)O)C(=O)N1c1ccc(cc1)F	0.01	0.0
Compound_580	Ic1ccc(c(c1)C(=O)O)C	0.88	1.0
Compound_581	CSC(SC)(C)C	0.99	1.0
Compound_582	CCCCCCBr	0.97	1.0
Compound_583	O=C(C(O)(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.43	0.0
Compound_584	BrCc1ccccc1	0.95	1.0
Compound_585	CCCN(CCC)CCc1cccc2c1CC(=O)N2	0.0	0.0
Compound_586	CC(c1ccc(c(c1)C(=O)C)O)C	0.99	1.0
Compound_587	O=C1NC(=O)C2C1C1CC2C(C1Br)Br	0.5	0.0
Compound_588	O=S1OC[C@@H]2[C@H](CO1)C1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.99	1.0
Compound_589	Clc1ncccc1Cl	0.99	1.0
Compound_590	C=CC(=O)Nc1ccccc1	0.94	1.0
Compound_591	O=C(C(O)(C)C)c1ccc(cc1)C1(C)CC(c2c1ccc(c2)C(=O)C(O)(C)C)(C)C	0.95	1.0
Compound_592	NC1CCC(CC1)O	0.05	0.0
Compound_593	ClC(=O)c1cc(Cl)c(c(c1Cl)Cl)Cl	0.93	1.0
Compound_594	C=CC1CCC(=O)N1	0.12	0.0
Compound_595	CON=C(c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1	0.0	0.0
Compound_596	CCCCCCCCCCCl	0.98	1.0
Compound_597	CC(CCCCCCCCCCCCCCC(=O)OC(C)C)C	0.78	1.0
Compound_598	O=C1CC[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3CCC2C(=O)O)C)N1)C	0.05	0.0
Compound_599	COc1cc(OC)nc(n1)N	0.79	1.0
Compound_600	CC(=O)OCC1OC(=O)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.35	0.0
Compound_601	CCC(=O)Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OC(=O)CC)(C)C	0.95	1.0
Compound_602	COC(=O)c1c(C)nc(c(c1c1ccccc1N(=O)=O)C(=O)OC)C	0.74	1.0
Compound_603	CNCc1cccc(c1)N	0.4	0.0
Compound_604	O=C(c1ccccc1)OOC(CCC(OOC(=O)c1ccccc1)(C)C)(C)C	0.87	1.0
Compound_605	CCC12COCN2COC1	0.6	1.0
Compound_606	CC(CC(C)(C)C)CC(=O)Cl	0.98	1.0
Compound_607	CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C	0.2	0.0
Compound_608	Cc1cc(C)cc(c1)N	1.0	1.0
Compound_609	CC(COC(=S)S)C	0.95	1.0
Compound_610	CC=CC(=O)C1=C(C)CCCC1(C)C	0.96	1.0
Compound_611	IC(S(=O)(=O)c1ccc(cc1)C)I	0.98	1.0
Compound_612	COc1c(Cl)cc(cc1Cl)Cl	0.99	1.0
Compound_613	OC(c1ccc(c(c1)O)O)CNCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_614	CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)C(Cl)C)C	0.02	0.0
Compound_615	OCCS(=O)(=O)O	0.04	0.0
Compound_616	CCCC=C(C=O)CC	0.29	0.0
Compound_617	Clc1cc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)nc(n1)C	0.38	0.0
Compound_618	C1CC[C@@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2	0.07	0.0
Compound_619	OC(=O)c1ccc(c(c1)N)Cl	0.14	0.0
Compound_620	ClCc1c(F)cccc1F	0.58	1.0
Compound_621	O=C(C(F)(F)F)NNC1=NCCNC1	0.01	0.0
Compound_622	NC(=O)c1ccccc1Cl	0.72	1.0
Compound_623	CC(c1cccc2c1CCCC2)c1ccccc1	0.96	1.0
Compound_624	Clc1cc2oc3c(c2cc1C)cc(c(c3)Cl)Cl	1.0	1.0
Compound_625	CCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCCC)CCC)CCC	0.98	1.0
Compound_626	CCCC(C(=O)NC)(CCC)CC	0.45	0.0
Compound_627	COc1cc(Cl)ccc1Oc1ccc(cc1Cl)Cl	0.99	1.0
Compound_628	OC(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C	0.02	0.0
Compound_629	Cc1ccccc1	0.97	1.0
Compound_630	CN(CCON=C1c2ccccc2CCc2c1cccc2)C	0.01	0.0
Compound_631	C=CCOC(=O)C(=C)C	0.98	1.0
Compound_632	ClCC#N	0.94	1.0
Compound_633	CCCCCCCCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_634	OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.46	0.0
Compound_635	CNC(=O)Oc1cccc(c1)N=CN(C)C	0.39	0.0
Compound_636	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(cn2)c1ccc(cc1)Cl)F	0.0	0.0
Compound_637	CN(c1ccncc1)C	0.38	0.0
Compound_638	OC(COc1c(C)cccc1C)COc1c(C)cccc1C	0.39	0.0
Compound_639	CN(CCCN1c2ccccc2CCc2c1cccc2)C	0.0	0.0
Compound_640	OCCC1CCCCN1C(=O)OC(CC)C	0.12	0.0
Compound_641	O=C=NCCCCC(CCCN=C=O)CN=C=O	0.31	0.0
Compound_642	CCOc1cc(ccc1C(=O)OCC)CC(=O)NC(c1ccccc1N1CCCCC1)CC(C)C	0.04	0.0
Compound_643	O=C(c1ccccc1O)Nc1ccccc1	0.87	1.0
Compound_644	CC(C=NC(CN1C(OCC1(C)C)C(C)C)(C)C)C	0.07	0.0
Compound_645	Fc1ccc(cc1)C1(CO1)c1ccccc1F	0.98	1.0
Compound_646	NCCCOCCOCCO	0.33	0.0
Compound_647	O=C1OC(OC1(c1ccccc1)c1ccccc1)CCN1CCCCC1	0.01	0.0
Compound_648	O=C(c1ccc(cc1)c1ccccc1)CCC(=O)O	0.17	0.0
Compound_649	Ic1cc(Cl)c2c(c1O)nccc2	0.71	1.0
Compound_650	CCCCCCCCCCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_651	CC(COP(=O)(OCC(C)C)OCC(C)C)C	0.96	1.0
Compound_652	CCCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C	0.28	0.0
Compound_653	OC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C	0.01	0.0
Compound_654	CN1CCCC1Cc1c[nH]c2c1cc(cc2)C=CS(=O)(=O)c1ccccc1	0.11	0.0
Compound_655	Clc1ccc(c(c1)c1ccccc1Cl)Cl	0.83	1.0
Compound_656	CCc1cc(Cc2cc(CC)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O	0.97	1.0
Compound_657	CN(c1ccc(cc1)N)C	0.78	1.0
Compound_658	O=C1CCCCCN1	0.06	0.0
Compound_659	OCC(CS)S	0.29	0.0
Compound_660	CCOC(=O)C(Oc1ccc(cc1)O)C	0.79	1.0
Compound_661	CON(C(=O)Nc1ccc(c(c1)Cl)Br)C	0.97	1.0
Compound_662	ClCCOC(c1ccccc1)(c1ccccc1)c1ccccc1	0.92	1.0
Compound_663	O=C(c1ccccc1)CCN1CCCC1	0.03	0.0
Compound_664	COC(=O)c1cc(F)ccc1N	0.56	1.0
Compound_665	OC(=O)C(c1ccc(cc1)c1cccc(c1)F)C	0.33	0.0
Compound_666	ClC(C(Cl)(Cl)Cl)(Cl)Cl	0.98	1.0
Compound_667	COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)OC	0.91	1.0
Compound_668	Oc1ccc(cc1Br)C(c1cc(Br)c(c(c1)Br)O)(C)C	0.99	1.0
Compound_669	O=C1C=CC(=NC(=O)C)C=C1	0.47	0.0
Compound_670	CCCCC(C=O)CC	0.96	1.0
Compound_671	CC(=C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.85	1.0
Compound_672	CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O	0.25	0.0
Compound_673	CCCc1ncc(c(n1)N)C[n+]1ccccc1C	0.18	0.0
Compound_674	CCCCC=CCC	0.7	1.0
Compound_675	CCCCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_676	CCOC(=O)C=C(C(F)(F)F)NC	0.7	1.0
Compound_677	NCC1CCCN1CC	0.31	0.0
Compound_678	CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC	0.93	1.0
Compound_679	COc1cc(Cl)c(cc1NC(=O)CC(=O)C)OC	0.73	1.0
Compound_680	CCc1cc(Cl)cc(c1N)CC	0.83	1.0
Compound_681	[O-]C(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.91	1.0
Compound_682	Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1	0.96	1.0
Compound_683	Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C	0.01	0.0
Compound_684	CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.01	0.0
Compound_685	CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1	0.46	0.0
Compound_686	CC(CC(F)(F)F)(F)F	0.88	1.0
Compound_687	CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N	0.85	1.0
Compound_688	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.05	0.0
Compound_689	O=C(Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.03	0.0
Compound_690	ClC(=C(Cl)Cl)CS(=O)(=O)O	0.45	0.0
Compound_691	OCCC(O)C	0.84	1.0
Compound_692	Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C	0.01	0.0
Compound_693	N#Cc1c(sc(c1CC(=O)O)C(=O)O)N(CC(=O)O)CC(=O)O	0.01	0.0
Compound_694	Brc1ccc2c(c1)Cc1c2ccc(c1)I	0.99	1.0
Compound_695	O=C(Oc1ccccc1)OCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.67	1.0
Compound_696	CC(C1=NCCN1)Oc1c(Cl)cccc1Cl	0.0	0.0
Compound_697	CCCCCCC(CCCCCCCCCCC(=O)O)O	0.15	0.0
Compound_698	CC1CCC(C(C1)O)C(=C)C	0.27	0.0
Compound_699	OCCCCCC(C)C	0.93	1.0
Compound_700	ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.78	1.0
Compound_701	OC(=O)CCCOc1ccc(cc1C)Cl	0.37	0.0
Compound_702	CC(=O)Oc1c(cc(cc1C(C)(C)C)C)Cc1cc(C)cc(c1O)C(C)(C)C	0.96	1.0
Compound_703	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C(=O)O)(C)C	0.52	1.0
Compound_704	O=C(C(C(=O)C)N=Nc1ccccc1C(=O)O)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.01	0.0
Compound_705	O=C=Nc1cccc(c1C)N=C=O	0.31	0.0
Compound_706	O=C1C=CC2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C	0.9	1.0
Compound_707	CC(=O)OC=C	0.98	1.0
Compound_708	ClC(=O)c1snc(c1Cl)Cl	0.93	1.0
Compound_709	CCOC(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.98	1.0
Compound_710	CN(CCc1c[nH]c2c1c(ccc2)OP(=O)(O)O)C	0.0	0.0
Compound_711	COC1CC(CCC1O)CC(C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(OC)C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)C1)C)C)O)OC)C)C)C)C	0.03	0.0
Compound_712	NC(=O)C(CBr)Br	0.77	1.0
Compound_713	Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1	0.11	0.0
Compound_714	OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C	0.07	0.0
Compound_715	Clc1ccc(c(c1)Cl)C(F)(F)F	0.8	1.0
Compound_716	O=C(CC(CC(C)(C)C)C)OOC(C)(C)C	0.33	0.0
Compound_717	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=CC=C1C[C@@H](O)C[C@@H](C1=C)O)C)C	0.01	0.0
Compound_718	O=S1(=O)C[C@]23[C@@]4(N1O4)CC(C3(C)C)CC2	0.15	0.0
Compound_719	CC(c1ccc(cc1)OP(=O)(Oc1cccc(c1)C(C)C)O)C	0.92	1.0
Compound_720	CCOC(=O)C(C(=O)OCC)F	0.78	1.0
Compound_721	CC(C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C)C	0.06	0.0
Compound_722	OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)C	0.03	0.0
Compound_723	NC(=NN(=O)=O)N	0.71	1.0
Compound_724	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1	0.02	0.0
Compound_725	O=N(=O)c1c(C)cccc1N(=O)=O	0.97	1.0
Compound_726	CCOC(=O)CN	0.55	1.0
Compound_727	COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccc(cc1)F	0.27	0.0
Compound_728	O=c1sc2c([nH]1)cccc2	0.48	0.0
Compound_729	CN(CN(C)C)C	0.44	0.0
Compound_730	SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C	0.0	0.0
Compound_731	CCC(c1cc(O)c(cc1O)C(CC)(C)C)(C)C	0.95	1.0
Compound_732	CSCC(=O)OCC	0.95	1.0
Compound_733	OCCC(C)C	0.87	1.0
Compound_734	CNCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N	0.02	0.0
Compound_735	BrCCC(=O)N1CCN(CC1)C(=O)CCBr	0.01	0.0
Compound_736	N1CCNCC1	0.02	0.0
Compound_737	O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O	0.42	0.0
Compound_738	CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC	0.99	1.0
Compound_739	CCCCCCCCCCCCC([NH+](C)C)C	0.34	0.0
Compound_740	OC1C=Cc2c(C1O)cc1c(c2)cccc1	0.98	1.0
Compound_741	OCCCn1c(C)ncc1N(=O)=O	0.28	0.0
Compound_742	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(N(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.55	1.0
Compound_743	CCn1c2ccccc2c2c1cccc2	0.73	1.0
Compound_744	CC(Nc1[nH]c(N)nc(=O)n1)(C)C	0.48	0.0
Compound_745	COc1cc2c(cc1OC)CCN1C2CC(=O)C(C1)CC(C)C	0.01	0.0
Compound_746	CN(C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1)C	0.08	0.0
Compound_747	CN1C(=O)CC(C1=O)(C)c1ccccc1	0.08	0.0
Compound_748	OCCN(CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C)CC	0.0	0.0
Compound_749	CN(C1CCCCC1)C	0.06	0.0
Compound_750	CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C	0.01	0.0
Compound_751	[NH3+]CCc1cccs1	0.28	0.0
Compound_752	CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C	0.06	0.0
Compound_753	CCOC(C(C(F)(F)F)(C(F)(F)F)F)(F)F	0.95	1.0
Compound_754	COC(=O)c1cccc(c1)O	0.97	1.0
Compound_755	CC(CCCC(N)C)C	0.09	0.0
Compound_756	OCC1CCCN1c1ncc(c(n1)NCc1ccc(c(c1)Cl)OC)C(=O)O	0.02	0.0
Compound_757	OCNC(=O)C=C	0.86	1.0
Compound_758	OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_759	OCC(=O)[C@@]1(OC(=O)c2ccccc2)[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	0.21	0.0
Compound_760	O=CC(Cc1ccc(cc1)C(C)(C)C)C	0.99	1.0
Compound_761	Cc1cc(C)cc(c1)O	0.97	1.0
Compound_762	C=CC(=C)Cl	0.98	1.0
Compound_763	NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N	0.05	0.0
Compound_764	N#CC(CC(=O)c1ccccc1F)C#N	0.66	1.0
Compound_765	CCCCCCCCN	0.81	1.0
Compound_766	NC(=O)C(Br)(Br)Br	0.86	1.0
Compound_767	CNC(C)C	0.56	1.0
Compound_768	C=CCC#N	0.93	1.0
Compound_769	CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_770	Cc1ccc(cc1)O	0.97	1.0
Compound_771	CCP(=S)(Sc1ccccc1)OCC	0.91	1.0
Compound_772	OCC(COC1CCCCC1)O	0.8	1.0
Compound_773	CCCCCCCCCCCCCCCCOCC(CN(C(=O)CCCCCCCCCCCCCCC)CCO)O	0.47	0.0
Compound_774	CCc1ccc(cc1)CC	0.98	1.0
Compound_775	CCC(C(=O)Nc1ccc(c(c1)Cl)NC(=O)C(N1C(=O)OC(C1=O)(C)C)OC(C)(C)C)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.68	1.0
Compound_776	OC(COc1ccc(cc1)COCCOC(C(=O)O)C)CNC(C)C	0.03	0.0
Compound_777	CN1C(C)(C)CC(CC1(C)C)OC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C(C1)(C)C)C	0.02	0.0
Compound_778	N#Cc1cccnc1	0.9	1.0
Compound_779	OC(=O)Cc1ccc(cc1Cl)Cl	0.76	1.0
Compound_780	NC(=S)c1c(Cl)cccc1Cl	0.86	1.0
Compound_781	CCCCCCCCCCCCCCCC[N+](CC)(C)C	0.74	1.0
Compound_782	OC(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1	0.0	0.0
Compound_783	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C	0.03	0.0
Compound_784	Fc1nc(Nc2ccc3c(c2)cc(c(c3O)N)S(=O)(=O)O)c(c(n1)F)Cl	0.91	1.0
Compound_785	N#Cc1ccc(cc1)Nc1nc(O)cc(=O)[nH]1	0.16	0.0
Compound_786	ClC=CCl	0.99	1.0
Compound_787	Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N	0.99	1.0
Compound_788	NC(=O)c1c(Cl)cccc1Cl	0.63	1.0
Compound_789	COC(=O)c1cc(Cl)c(cc1OC)NC(=O)C	0.86	1.0
Compound_790	CN(S(=O)(=O)c1ccccc1)CC(=O)O	0.1	0.0
Compound_791	c1ccc2c(c1)cc(cc2)c1cc2c(s1)cccc2	0.99	1.0
Compound_792	Cc1ccccc1N	0.99	1.0
Compound_793	CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC	0.07	0.0
Compound_794	CC(=O)N(c1ccccc1)c1ccccc1	0.58	1.0
Compound_795	N[C@H](C(S)(C)C)C(=O)O	0.01	0.0
Compound_796	CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC	0.89	1.0
Compound_797	O=C(c1ccc(cc1)Br)c1ccc(cc1)Br	0.97	1.0
Compound_798	CNC(=O)ON=C(SC)C	0.04	0.0
Compound_799	OCCOCC#CCOCCO	0.97	1.0
Compound_800	COc1ccc(cc1)CN(c1ccccn1)CCN(C)C	0.0	0.0
Compound_801	CNc1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)O	0.89	1.0
Compound_802	ClC=C	0.99	1.0
Compound_803	CN(N)C	0.84	1.0
Compound_804	CCCCC(CNC1(C=CCc2c1cccc2)N=Nc1ccc(cc1C)N=Nc1ccccc1C)CC	0.03	0.0
Compound_805	Oc1ccc2c(c1)ccc(c2)Br	1.0	1.0
Compound_806	OOC(c1ccccc1)C	0.87	1.0
Compound_807	CCC1(CCC(=O)NC1=O)c1ccccc1	0.05	0.0
Compound_808	Cc1cc(C)c(c(c1C)O)C	0.98	1.0
Compound_809	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C	0.04	0.0
Compound_810	CC(C(=O)C(Cl)C)(CO)Cl	0.74	1.0
Compound_811	OCCN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O)C	0.0	0.0
Compound_812	Clc1cc(Cl)c(c(c1)Cl)c1c(Cl)cccc1Cl	0.98	1.0
Compound_813	OCCN(CC(c1ccccc1)O)Cc1ccccc1	0.05	0.0
Compound_814	CC(CCCCCOP(=S)(OCCCCCC(C)C)S)C	0.75	1.0
Compound_815	S=C1NCCN1	0.27	0.0
Compound_816	OCCCCOC=C	0.92	1.0
Compound_817	CO/N=C(\c1ccccc1COc1cc(C)ccc1C)/C(=O)NC	0.04	0.0
Compound_818	CCOC(=O)c1sc(nc1C)c1ccc(c(c1)C=O)OCC(C)C	0.88	1.0
Compound_819	CCC1(C)OOC(C)(CC)OOC(OO1)(C)CC	0.73	1.0
Compound_820	C=CC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_821	OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1	0.2	0.0
Compound_822	C[n+]1c(cc(n1C)c1ccccc1)c1ccccc1	0.14	0.0
Compound_823	Clc1c(N)cccc1Cl	0.99	1.0
Compound_824	FC(=O)C(C(F)(F)F)(F)F	0.78	1.0
Compound_825	N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br	0.02	0.0
Compound_826	COc1cc(Cc2cnc(n(=O)c2N)N)cc(c1OC)OC	0.07	0.0
Compound_827	COc1ccc(c(c1)O)C(=O)c1ccc(cc1O)OC	0.99	1.0
Compound_828	Cc1ccc2c(c1)nc(o2)c1ccc(cc1)C=Cc1ccc(c(c1O)O)c1nc2c(o1)cccc2	0.83	1.0
Compound_829	CNC(C(c1ccc(cc1)O)O)C	0.04	0.0
Compound_830	OC(=O)C(c1ccc(cc1)C#CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)(C)C	0.0	0.0
Compound_831	COC(C)(C)C	0.97	1.0
Compound_832	CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(cc1Cl)Cl	0.63	1.0
Compound_833	COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F	0.84	1.0
Compound_834	O=C(NC1C(=O)N2C1SC(C2C(=O)O)(C)C)COc1ccccc1	0.0	0.0
Compound_835	O=C1CCC2N1C(OC2=O)C(C)(C)C	0.21	0.0
Compound_836	O=C(N1CCCCC1)SC(c1ccccc1)(C)C	0.21	0.0
Compound_837	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)c1ccncc1)C)C)C	0.14	0.0
Compound_838	CC(C1=CC2=CCC3C(C2CC1)(C)CCCC13C(=O)OCC23CC1(C2)C3)C	0.47	0.0
Compound_839	Fc1c(F)c(F)c(c(c1F)Br)F	0.93	1.0
Compound_840	CCOC(=O)c1ccc(cc1)O	0.98	1.0
Compound_841	CCOc1ccc(cc1)C(c1cc(Br)ccc1Cl)OCc1ccccc1	0.97	1.0
Compound_842	O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CCC2)ccc1O)O	0.04	0.0
Compound_843	O=C(c1sccc1S(=O)(=O)Nc1onc(c1Cl)C)Cc1cc2OCOc2cc1C	0.02	0.0
Compound_844	OCC(COc1ccc(cc1)Cl)O	0.52	1.0
Compound_845	Fc1ccc(cc1)c1cccs1	0.98	1.0
Compound_846	CCOCC(OCC(O)C)C	0.76	1.0
Compound_847	C=CCN1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2	0.04	0.0
Compound_848	CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O	0.98	1.0
Compound_849	ClCCCC1(C)OCC(CO1)(C)C	0.81	1.0
Compound_850	OC(=O)CCCc1ccccc1	0.03	0.0
Compound_851	CCCCC(CNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCC(CCCC)CC)CC	0.35	0.0
Compound_852	CCCC(C(=N)O)CCC	0.55	1.0
Compound_853	COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1	0.01	0.0
Compound_854	CCOC(=O)C(C(=O)C)F	0.93	1.0
Compound_855	CC(COc1c(C)cccc1C)N	0.02	0.0
Compound_856	N#CC1CC2C(N1C(=O)C(C13CC4CC(C1)CC(C3)(C4)O)NC(=O)OC(C)(C)C)C2	0.02	0.0
Compound_857	CCOC(=O)c1ocnc1C	0.1	0.0
Compound_858	NP(=N)(c1ccccc1)c1ccccc1	0.51	1.0
Compound_859	COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(n1)OC	0.15	0.0
Compound_860	OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C	0.0	0.0
Compound_861	BrC(N(=O)=O)Br	0.92	1.0
Compound_862	CCOC(=O)c1ccccc1	0.96	1.0
Compound_863	NCCCCCCCCCCC(=O)O	0.01	0.0
Compound_864	OCC[C@@H]1CCCC[NH2+]1	0.03	0.0
Compound_865	NC(=O)N=NC(=O)N	0.33	0.0
Compound_866	FC(N1C(F)(F)C(F)(F)OC(C1(F)F)(F)F)(F)F	0.09	0.0
Compound_867	Cc1ccc(cc1)C(=CCN1CCCC1)c1ccccn1	0.02	0.0
Compound_868	CC(=O)Oc1c(C)ncc2c1COC(OC2)C(C)C	0.14	0.0
Compound_869	Cc1ccc(c(c1)C)C(c1cccc(c1O)O)C	0.99	1.0
Compound_870	CNCC(C1(O)CCCCC1)c1ccc(cc1)OC	0.01	0.0
Compound_871	CC(Oc1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(cc1)N)C	0.06	0.0
Compound_872	COc1ccc2c(c1)C(=O)N(C(=O)C2(C)C)CCc1ccc(cc1)S(=O)(=O)N	0.08	0.0
Compound_873	O=C1Oc2c(=C1c1ccc(cc1)OCC1CCCO1)cc1c(=C(C(=O)O1)c1ccccc1)c2	0.6	1.0
Compound_874	C1CCC(NC1)CC(C1CCCCC1)C1CCCCC1	0.02	0.0
Compound_875	O[C@H]1c2ccccc2N(c2c([C@@H]1O)cccc2)C(=O)N	0.0	0.0
Compound_876	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1cn(c2c1cc(cn2)c1ccc(cc1)Cl)C(=O)c1c(Cl)cccc1Cl)F	0.14	0.0
Compound_877	Oc1ccc(c(c1)N(=O)=O)N	0.82	1.0
Compound_878	CCCC	0.99	1.0
Compound_879	Clc1ssc(=O)c1Cl	0.91	1.0
Compound_880	OC(=O)[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[n+]1nc(c(nc1N)N)c1cccc(c1Cl)Cl	0.03	0.0
Compound_881	c1cnc(nc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2	0.03	0.0
Compound_882	CC(CC(C)(C)C)CCOC(=O)C	0.75	1.0
Compound_883	OC(=O)c1ccc(cc1N)S(=O)(=O)O	0.28	0.0
Compound_884	CCOC(=O)CC(=O)C	0.76	1.0
Compound_885	CCCCCCCCCC(=O)C	0.96	1.0
Compound_886	CSc1nc(N)nc2c1[nH]cn2	0.19	0.0
Compound_887	NC(=O)Nc1cc(ccc1N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)Nc1nc(F)nc(n1)NCCS(=O)(=O)O	0.69	1.0
Compound_888	CN(C(=O)C(c1ccccc1)c1ccccc1)C	0.2	0.0
Compound_889	O=C1OC(=O)C2C1CC=CC2	0.7	1.0
Compound_890	CC(=O)NCCCS(=O)(=O)O	0.03	0.0
Compound_891	Nc1ccc(cc1)N=Nc1ccccc1	0.81	1.0
Compound_892	CCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)CC	0.93	1.0
Compound_893	C=CCOc1ccccc1C(=O)CC	0.98	1.0
Compound_894	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1cn(c2c1cc(Br)cn2)C(=O)c1c(Cl)cccc1Cl)F	0.3	0.0
Compound_895	CC(=C)C(=O)NCCC[N+](C)(C)C	0.02	0.0
Compound_896	O=CCC1CC(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)O)O)C	0.02	0.0
Compound_897	COc1ccccc1NC(=O)CC(=O)C	0.39	0.0
Compound_898	Oc1ccc2c(c1)ccc(c2)C(=O)O	0.99	1.0
Compound_899	C=C[C@]1(C)C[C@@H](OC(=O)CSC(CNC(=O)[C@@H](C(C)C)N)(C)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3	0.02	0.0
Compound_900	c1ccc2c(c1)cccc2	1.0	1.0
Compound_901	COCCO	0.99	1.0
Compound_902	N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl	0.8	1.0
Compound_903	Brc1cc(Br)cc(c1)Br	0.99	1.0
Compound_904	N#CC1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C	0.26	0.0
Compound_905	CC(COC(=O)CCCCC(=O)OCC(C)C)C	0.96	1.0
Compound_906	CCOC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1	0.0	0.0
Compound_907	O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O	0.33	0.0
Compound_908	Oc1ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O	0.0	0.0
Compound_909	OC(=O)c1cc(Br)cnc1	0.74	1.0
Compound_910	CC(=O)OC(C(=O)Cl)C	0.97	1.0
Compound_911	c1ccc(cc1)C1=NCCN1	0.09	0.0
Compound_912	N#Cc1c(F)cccc1F	0.94	1.0
Compound_913	O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C	0.36	0.0
Compound_914	c1ccc2c(c1)c1cc3cccc4c3c3c1c2ccc3cc4	1.0	1.0
Compound_915	CCCCCCCCCCCCCCCCCCOCC[O]	0.98	1.0
Compound_916	CCOC(=O)CC#N	0.93	1.0
Compound_917	OC1C(O)C(OC1n1cnc2c1nc(F)nc2N)COP(=O)(O)O	0.01	0.0
Compound_918	CCCCCCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_919	Cc1nc2ccccc2c(c1)C(=O)N	0.9	1.0
Compound_920	O=N(=O)c1cc(N)c(c(c1)N(=O)=O)C	0.91	1.0
Compound_921	OCCN(CC(O)C)CCO	0.57	1.0
Compound_922	OCC(c1ccccc1)C(=O)OC1C[C@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3	0.0	0.0
Compound_923	Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1	0.01	0.0
Compound_924	O=C=NS(=O)(=O)c1c(C)scc1C(=O)OC	0.63	1.0
Compound_925	COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C	0.44	0.0
Compound_926	CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C)C	0.0	0.0
Compound_927	c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4	1.0	1.0
Compound_928	CN(CC(OC(c1ccc(cc1)Cl)(c1ccccc1)C)C)C	0.66	1.0
Compound_929	N#Cc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.0	0.0
Compound_930	CCCCCCCCCc1ccc(cc1)OCCOCCO	0.99	1.0
Compound_931	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C	0.39	0.0
Compound_932	OC(=O)c1c2ccccc2nc2c1cccc2	0.95	1.0
Compound_933	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C	0.08	0.0
Compound_934	OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO	0.22	0.0
Compound_935	CC(=O)c1ccc(c2c1cccc2)C(=O)O	0.44	0.0
Compound_936	O=P(N1CC1)(N1CC1)N1CC1	0.06	0.0
Compound_937	ClCc1c(F)cccc1Cl	0.86	1.0
Compound_938	ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl	0.93	1.0
Compound_939	O=C(c1c(C)oc(c1C)C)Nc1ccccc1	0.82	1.0
Compound_940	CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C	0.0	0.0
Compound_941	CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC	0.12	0.0
Compound_942	CC(C(=O)O)NC(=O)CCC	0.02	0.0
Compound_943	Oc1cccc(c1O)C(c1cc(cc(c1O)n1nc2c(n1)cccc2)C(c1ccccc1)(C)C)(C)C	0.75	1.0
Compound_944	BrCN(=O)=O	0.94	1.0
Compound_945	CCC1CCC(C1)CCC(=O)O	0.94	1.0
Compound_946	NCCCNCCCN(C)C	0.16	0.0
Compound_947	COc1cc(ccc1OC)C(=O)c1ccc(cc1)Cl	0.98	1.0
Compound_948	CCCOc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1C(=O)OC	0.22	0.0
Compound_949	CC1CC(=O)CC(C1)(C)C	0.95	1.0
Compound_950	O=C1CCC(CC1)C1CC2CC1C(C2(C)C)C	0.8	1.0
Compound_951	CCOP(=S)(OCC)SCCS(=O)CC	0.68	1.0
Compound_952	COc1ccc(cc1O)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C	0.02	0.0
Compound_953	CC1=CC[C@@H](CC1)C(=C)C	0.59	1.0
Compound_954	Nc1ncnc2c1ncn2C	0.09	0.0
Compound_955	OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO	0.01	0.0
Compound_956	CCCCCCC[C@H]1CCC(=O)O1	0.88	1.0
Compound_957	CCCCCCCCCCCC(=O)O	0.2	0.0
Compound_958	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1	0.98	1.0
Compound_959	CCC(COc1ccc(cc1)N=Nc1ccc(c(c1)NC(=O)C)N=Nc1cccc(c1)S(=O)(=O)O)O	0.46	0.0
Compound_960	Brc1cc(Br)cc(c1Oc1nc(nc(n1)Oc1c(Br)cc(cc1Br)Br)Oc1c(Br)cc(cc1Br)Br)Br	0.92	1.0
Compound_961	OC(=O)CF	0.74	1.0
Compound_962	Oc1ccc(c(c1)C)C(C)C	0.99	1.0
Compound_963	Clc1nc2c(s1)cccc2	0.99	1.0
Compound_964	CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C	0.91	1.0
Compound_965	NC[C@@H](c1ccc(c(c1)O)O)O	0.03	0.0
Compound_966	CC(c1ccc(cc1)C(=O)C)C	0.99	1.0
Compound_967	CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C	0.34	0.0
Compound_968	Oc1ccc2c(c1O)sc(n2)SN(C(C)(C)C)Sc1nc2c(s1)cccc2	0.74	1.0
Compound_969	Nc1ncc(c(n1)N)C(=O)O	0.26	0.0
Compound_970	Oc1cc(Cl)c(c(c1)Cl)Cl	0.91	1.0
Compound_971	CCOC(=S)S	0.96	1.0
Compound_972	CN(CCn1c2ccccc2n(c2c(c1=O)cccc2)C)C	0.01	0.0
Compound_973	O=CNCC(C(C(C(CO)O)O)O)O	0.05	0.0
Compound_974	Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1	0.93	1.0
Compound_975	C1CCC(CC1)c1ccc(cc1)C1CCCCC1	0.82	1.0
Compound_976	O=CNc1c(N)n(C)c(=O)n(c1=O)C	0.03	0.0
Compound_977	OCC(OCC(O)C)C	0.92	1.0
Compound_978	CCC[C@H]1CN([C@@H](C1)C(=O)NC([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)C(Cl)C)C	0.03	0.0
Compound_979	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCOCC1	0.01	0.0
Compound_980	CCCCCCC=CCCCCCCCc1cccc(c1)O	0.98	1.0
Compound_981	CCCCOCOCCCC	0.98	1.0
Compound_982	CC1CNC(=S)N1	0.16	0.0
Compound_983	CC=C(C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O)O[C@]12C[C@@]2([C@@]([C@@H]1CC3)(O)C[C@@H]([C@]1([C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)O)O)C)C	0.04	0.0
Compound_984	OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C	0.85	1.0
Compound_985	Clc1ccc(c(c1)c1ccccc1O)Cl	0.99	1.0
Compound_986	Nc1cc(Cl)c(c(c1)Cl)Cl	0.99	1.0
Compound_987	CCCC(=O)c1ccc(cc1)O	0.99	1.0
Compound_988	ClCCCNC(Cc1ccccc1)C	0.27	0.0
Compound_989	ClCCOc1ccc(cc1)C(=C(c1ccccc1)Cl)c1ccccc1	0.86	1.0
Compound_990	OC=C1CCCC(=C1Cl)C=O	0.3	0.0
Compound_991	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.01	0.0
Compound_992	CCCN[C@@H]1CCc2c(C1)sc(n2)N	0.09	0.0
Compound_993	O=C(C1=Cc2ccccc2C(=NNc2cccc(c2Cl)Cl)C1=O)Nc1cccc2c1cccc2NC(=O)C1=Cc2ccccc2C(=NNc2cccc(c2Cl)Cl)C1=O	0.07	0.0
Compound_994	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C)C	0.0	0.0
Compound_995	O=C1CCCCCO1	0.79	1.0
Compound_996	C1CCc2c(C1)cccc2	0.87	1.0
Compound_997	OCCNC(=O)CC(CC(C)(C)C)C	0.12	0.0
Compound_998	CC(C(=O)OCC(C(C(C)C)O)(C)C)C	0.64	1.0
Compound_999	CCCCC(CCC)CCCCCOCCCN	0.9	1.0
Compound_1000	O=C(C(c1ccccc1)(C1CCCC1)O)OC1CC[N+](C1)(C)C	0.01	0.0