Index	SMILES	Probability	Label
Compound_1	N#CCc1c(C)cc(cc1C)C(C)(C)C	0.95	1.0
Compound_2	N#CCC(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N	0.59	1.0
Compound_3	Cc1cc(C)cc(c1)C	0.99	1.0
Compound_4	CCCC1COC(O1)(CBr)c1ccc(cc1Cl)Cl	0.85	1.0
Compound_5	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(nc(n2)N(CCO)CCO)Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)CCO	0.07	0.0
Compound_6	O(Cc1ccccc1)Cc1ccccc1	0.97	1.0
Compound_7	CC1CC(O)CC(C1)(C)C	0.48	0.0
Compound_8	O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.37	0.0
Compound_9	CC(=O)c1ccccc1C(=O)C	0.93	1.0
Compound_10	O=C(Nc1ccc2c(c1)[nH]c(=O)[nH]2)CC(=O)C	0.03	0.0
Compound_11	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N	0.0	0.0
Compound_12	ClC(N(=O)=O)Br	0.71	1.0
Compound_13	CC1=C(CC2CC1C2(C)C)SP(=S)(C1=C(C)C2CC(C1)C2(C)C)SP(=S)(C1=C(C)C2CC(C1)C2(C)C)SC1=C(C)C2CC(C1O)C2(C)C	0.46	0.0
Compound_14	c1ncn[nH]1	0.83	1.0
Compound_15	O=C(c1ccccc1)OC1C(=O)OC(=O)C1OC(=O)c1ccccc1	0.64	1.0
Compound_16	ClC(C(=O)C(Cl)(Cl)Cl)Cl	0.96	1.0
Compound_17	CCCCOC(=O)c1ccc(cc1)N	0.27	0.0
Compound_18	OC(=O)c1n[nH]c2c1cccc2	0.07	0.0
Compound_19	Cn1nc(c(c1)C(=O)Cl)C(F)F	0.91	1.0
Compound_20	C=C1COC(O1)(C)C	0.62	1.0
Compound_21	CCCC(COC(=O)N)(COC(=O)N)C	0.02	0.0
Compound_22	Oc1ccc(cc1)C1COc2c(C1)ccc(c2)O	0.99	1.0
Compound_23	O=N(=O)c1cc(Br)c(c(c1)Br)N	0.92	1.0
Compound_24	COc1nsnc1NS(=O)(=O)c1ccc(cc1)N	0.13	0.0
Compound_25	OC(=O)c1c(O)c(Cl)cc(c1Cl)Cl	0.89	1.0
Compound_26	Brc1ccc(c(c1)F)C(=O)OC(C)(C)C	0.98	1.0
Compound_27	CC(=O)OC1CCCCC1C(C)(C)C	0.45	0.0
Compound_28	CCCC(C(C(=O)OCC)(C#N)CC)C	0.82	1.0
Compound_29	Brc1cc(Br)c2c(c1)C(=O)C(=C1Nc3c(C1=O)cc(cc3Br)Br)N2	0.15	0.0
Compound_30	CC(=O)OC(=O)C	0.82	1.0
Compound_31	Nc1nc(nc(n1)Cl)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1cc(ccc1O)N(=O)=O)S(=O)(=O)O	0.96	1.0
Compound_32	Oc1c(O)cccc1N(C(CC(C)(C)C)(C)C)c1cccc2c1cccc2	0.89	1.0
Compound_33	CCC(c1ccc(cc1)O)CC(c1ccc(cc1)O)CC	0.98	1.0
Compound_34	Clc1cccc(c1)c1cccc(c1)Cl	0.83	1.0
Compound_35	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]oc(=O)n1)c(ccc2)C(=O)O	0.01	0.0
Compound_36	OS(=O)(=O)c1ccccc1N=C1C=CC(=C(c2ccc(cc2)Nc2ccccc2)c2ccc(cc2)Nc2ccccc2)C=C1	0.4	0.0
Compound_37	CCOC(=O)c1ccncc1	0.75	1.0
Compound_38	CCCCOCCOCCOCCCC	0.96	1.0
Compound_39	CCc1n[nH]c(=O)n1CCOc1ccccc1	0.02	0.0
Compound_40	C=CC(C#CC(C)(C)C)O	0.82	1.0
Compound_41	C1Cc2c(C1)c1cc3ccc4c(c3cc1cc2)cccc4	0.99	1.0
Compound_42	ClC(c1ccccc1)(Cl)Cl	0.92	1.0
Compound_43	O=c1[nH]c(=O)n(cc1C)C1OC2C(C1)OC2	0.0	0.0
Compound_44	ClC(=C(c1ccc(cc1)O)c1ccc(cc1)O)Cl	0.96	1.0
Compound_45	OC1C2=C(CCCC2(C)C)CC(C1(C)C)(C)C(=O)C	0.18	0.0
Compound_46	NC(=CC(=O)C(N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1	0.01	0.0
Compound_47	Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	1.0	1.0
Compound_48	CCOCCOCCOCC	0.99	1.0
Compound_49	COCCOC(=O)C=C	0.99	1.0
Compound_50	CSC(=O)OC(OC(=O)C(C)C)C	0.63	1.0
Compound_51	O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O	0.9	1.0
Compound_52	OCCNCCC(=O)N	0.04	0.0
Compound_53	CC1CC(C)(C)CC(C1)(OOC(C)(C)C)OOC(C)(C)C	0.62	1.0
Compound_54	CN(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C	0.12	0.0
Compound_55	OCP(=O)(CO)CO	0.97	1.0
Compound_56	COC(=O)C(=CN(C)C)n1nncc1	0.29	0.0
Compound_57	OC(=O)c1ccccc1NS(=O)(=O)c1ccc(c(c1)N)O	0.03	0.0
Compound_58	OC(=O)CCP(=O)(c1ccccc1)O	0.05	0.0
Compound_59	COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O	0.08	0.0
Compound_60	OC(=O)c1cc(N2CCCC2)c(c(c1)S(=O)(=O)N)Oc1ccccc1	0.0	0.0
Compound_61	CC(=O)OC(c1ccc(o1)N(=O)=O)OC(=O)C	0.52	1.0
Compound_62	O=CCCN1C(=O)c2c(C1=O)cccc2	0.02	0.0
Compound_63	Fc1ccc(cc1)S(=O)O	0.96	1.0
Compound_64	Cc1ccc(cc1)N1CCNCC1	0.01	0.0
Compound_65	NN(CC(=O)O)CC(=O)O	0.1	0.0
Compound_66	O=C(C(=O)c1ccccc1)c1ccccc1	0.79	1.0
Compound_67	CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl	0.66	1.0
Compound_68	O=C(C1(CC1)c1ccc2c(c1)OC(O2)(F)F)Nc1ccc(c(n1)c1cccc(c1)C(=O)OC(C)(C)C)C	0.03	0.0
Compound_69	Cc1cccc(c1)Nc1ccncc1S(=O)(=O)N	0.06	0.0
Compound_70	NC1CCc2c(C1)c1ccccc1n2CCC(=O)O	0.03	0.0
Compound_71	Nc1ccc(c2c1cccc2)S(=O)(=O)O	0.98	1.0
Compound_72	COc1cc2c(cc1OC)CC[N+](C2Cc1ccc(c(c1)OC)OC)(C)CCC(=O)OCCCCCOC(=O)CC[N+]1(C)CCc2c(C1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC	0.01	0.0
Compound_73	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)O)F	0.14	0.0
Compound_74	OCC(=O)CO	0.88	1.0
Compound_75	CCC(C(c1ccccc1)(c1ccccc1)CCN(C)C)O	0.01	0.0
Compound_76	CCCCC([C@@H](C=C[C@@H]1[C@@H](O)CC(=O)[C@H]1CCCCC=CC(=O)OC)O)(C)C	0.22	0.0
Compound_77	OCC(CNC(=O)c1cc(cc(c1)N(=O)=O)C(=O)O)O	0.04	0.0
Compound_78	COc1cc(ccc1OC)C(=O)O	0.48	0.0
Compound_79	CCCCCCOC(=O)CCCCC(=O)OCCCCCC	0.86	1.0
Compound_80	CC1COC(=O)O1	0.94	1.0
Compound_81	Oc1ccc(cc1C)C1(CCCCC1)c1ccc(c(c1)C)O	0.98	1.0
Compound_82	CN(CC(Oc1ccccc1)Oc1ccccc1)C	0.04	0.0
Compound_83	ClP(c1ccccc1)c1ccccc1	0.99	1.0
Compound_84	O=C(NC(CS(=O)(=O)O)(C)C)CCSCCC(C(F)(F)F)(F)F	0.26	0.0
Compound_85	Cc1cccc(c1O)C	0.98	1.0
Compound_86	CC(c1cc(cc(c1)C(C)C)C(C)C)C	0.99	1.0
Compound_87	OCC(C(=O)O)(CO)C	0.41	0.0
Compound_88	CCCCCCCCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)[O-]	0.07	0.0
Compound_89	COC=C	0.73	1.0
Compound_90	CCC(c1cccc(c1)OC)(C#N)CC	0.95	1.0
Compound_91	OC(=O)CCCCC(C)(C)C	0.28	0.0
Compound_92	FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F	0.01	0.0
Compound_93	OC(=N)CCCN=C(c1cc(F)ccc1O)c1ccc(cc1)Cl	0.05	0.0
Compound_94	OCc1cc(=O)n(c2c1cc1c(C)cc(=O)n3c1c2OC3)C	0.05	0.0
Compound_95	CC(CC1(CCCCC1)OC(=O)C(O)O)C	0.89	1.0
Compound_96	CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C(=O)O)C	0.47	0.0
Compound_97	CCOc1ccc(cc1OCC)Cc1nccc2c1cc(OCC)c(c2)OCC	0.11	0.0
Compound_98	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)nc(n1)Nc1ccccc1)CCO	0.16	0.0
Compound_99	OC(=O)C(CC(C)(C)C)CC(C)(C)C	0.35	0.0
Compound_100	Clc1cc(Cl)cc(c1)C(=C)C(C(Cl)(Cl)Cl)O	0.9	1.0
Compound_101	CCCCCCC(O)C	0.89	1.0
Compound_102	CN1CCN(CC1)C	0.16	0.0
Compound_103	CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(=O)(=O)N	0.0	0.0
Compound_104	O=N(=O)c1[nH][nH]c(=O)n1	0.93	1.0
Compound_105	O=C1CCC2=C3C(CC4(C(C3CCC2=C1)CCC4(O)C(=O)C)C)c1ccc(cc1)N(C)C	0.04	0.0
Compound_106	NCCCC(P(=O)(O)O)(P(=O)(O)O)O	0.01	0.0
Compound_107	OC(=O)c1cccc2c1cccc2	0.88	1.0
Compound_108	CCn1nccc1NC(=O)Nc1ccccc1	0.11	0.0
Compound_109	CC(=O)Nc1ccc(c(c1)C(=O)O)O	0.05	0.0
Compound_110	N#CCCN(CCC#N)CCCCN(CCC#N)CCC#N	0.47	0.0
Compound_111	CC1=NN(C(=O)C1N=Nc1ccccc1)c1ccccc1	0.11	0.0
Compound_112	CCCCCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_113	Nc1ccccc1C(F)(F)F	0.7	1.0
Compound_114	CC	0.97	1.0
Compound_115	CCC1(N2CCCCC2)C(=O)NC(=O)NC1=O	0.0	0.0
Compound_116	BrC(=C)C(F)(F)F	0.96	1.0
Compound_117	Clc1cccc(c1)NC(=O)N(C)C	0.92	1.0
Compound_118	CCOP(=S)(Oc1ccc(=O)n(n1)c1ccccc1)OCC	0.14	0.0
Compound_119	CCC(C(=O)C)C	0.95	1.0
Compound_120	Clc1cc(Cl)c2c(c1O)nccc2	0.3	0.0
Compound_121	NCCCOC(C)C	0.33	0.0
Compound_122	CCCCCCCCCCCCCNCCCCCCCCCCCCC	0.98	1.0
Compound_123	C1CN=C(N1)Nc1cccc2c1CCCC2	0.0	0.0
Compound_124	Cn1nc(c(c1)C(=O)O)C(F)F	0.11	0.0
Compound_125	Cc1ccc(cc1Nc1scc(n1)c1cccnc1)N(=O)=O	0.93	1.0
Compound_126	OC(=O)C=Cc1ccc(cc1)O	0.72	1.0
Compound_127	Clc1ccc(c(c1)Cl)n1nc(nc1C(Cl)(Cl)Cl)C(=O)O	0.4	0.0
Compound_128	CCOC(=O)C1(CCCC1)OC(=O)Cc1c(C)cc(cc1C)C	0.78	1.0
Compound_129	CN1CCN(CC1)C1=Nc2ccccc2Sc2c1cc(Cl)cc2	0.0	0.0
Compound_130	CCCCCCCCOc1ccc(c(c1)O)n1nc2c(n1)cccc2	0.47	0.0
Compound_131	CCCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CCC	0.95	1.0
Compound_132	C[n+]1ccccc1	0.71	1.0
Compound_133	CCSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1	0.32	0.0
Compound_134	CCN(CCCNC(=O)c1ccc(cc1)N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C)CC	0.01	0.0
Compound_135	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)N1C(=O)CN(C1=O)Cc1ccccc1)OC	0.01	0.0
Compound_136	CCC(Cc1ccc2c(c1)OCO2)NC	0.72	1.0
Compound_137	CC(C=O)CCC	0.89	1.0
Compound_138	OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O	0.29	0.0
Compound_139	NC(CC(=O)N)CCc1cnc[nH]1	0.03	0.0
Compound_140	CON=C(c1ccccc1COc1cc(ccc1C)C(=O)O)C(=O)NC	0.01	0.0
Compound_141	Clc1sc2c(c1)S(=O)(=O)N(C(=C(Nc1ccccn1)O)C2=O)C	0.1	0.0
Compound_142	OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)N[C@H](C(=O)O)CCc1ccccc1	0.01	0.0
Compound_143	Fc1cccc(n1)C(F)(F)F	0.87	1.0
Compound_144	COc1cc(OC)nc(n1)NC(=O)N=S(=O)(c1ncccc1OCC(F)(F)F)O	0.34	0.0
Compound_145	CCCCCCCCCCCCc1ccc(cc1)Oc1ccccc1	0.97	1.0
Compound_146	CC(=C)C(=O)OCC1CCC2C(C1)O2	0.96	1.0
Compound_147	COC(=Nc1ccc(c(c1)Cl)Cl)O	0.63	1.0
Compound_148	Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F	0.4	0.0
Compound_149	OCCNC(=O)NC(c1cccc(c1)C(=C)C)(C)C	0.06	0.0
Compound_150	NCCNC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cc(F)cc2	0.01	0.0
Compound_151	CCCCC(COC(=O)CS)CC	0.94	1.0
Compound_152	CCC(c1ccc(cc1)O)c1ccc(cc1)O	1.0	1.0
Compound_153	CC(CCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C)C	0.93	1.0
Compound_154	CC(=CCC(C(=O)C(C)C)(C)C)C	0.65	1.0
Compound_155	OCC(c1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N(=O)=O)O)CO	0.57	1.0
Compound_156	OC(=O)Cc1ccccc1Oc1c(ccc(c1C)C)C(=O)O	0.52	1.0
Compound_157	O=C=Nc1ccc(cc1)Cc1ccccc1N=C=O	0.54	1.0
Compound_158	CCCCCCCCCCCCCCCCOC(=O)Cl	0.99	1.0
Compound_159	OCCN(CCO)C	0.95	1.0
Compound_160	Brc1cc(Br)c(c(c1)Br)O	0.99	1.0
Compound_161	CCOc1ccccc1O	0.98	1.0
Compound_162	OC(=O)[C@H](OP(=O)(O)O)COP(=O)(O)O	0.07	0.0
Compound_163	CCCCCCCCOCCCCCCCC	0.96	1.0
Compound_164	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2C(O)C)C)C	0.53	1.0
Compound_165	Clc1c(Cl)cccc1Cl	0.15	0.0
Compound_166	COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.99	1.0
Compound_167	Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br	0.26	0.0
Compound_168	OCC1OC(C(C1O)O)n1cnc2c1ncnc2SC	0.03	0.0
Compound_169	COc1c(OC)cc(cc1OC)C	0.83	1.0
Compound_170	COC(=O)c1ccc(c2c1cccc2)C(=O)C	0.93	1.0
Compound_171	OC1(c2ccc(cc2)c2ccc(cc2)C2(O)c3ccccc3c3c2cccc3)c2ccccc2c2c1cccc2	1.0	1.0
Compound_172	c1ccc2c(n1)N1CCNCC1c1c(C2)cccc1	0.01	0.0
Compound_173	Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O	0.97	1.0
Compound_174	O=C(C(C)(C)C)O[C@H]1CC[C@]2([C@](C1)(O)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1C2=O)C)C	0.25	0.0
Compound_175	CCCCN(CCCC)CCC(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.6	1.0
Compound_176	CC(OC(=O)C(Br)(C)C)C	0.97	1.0
Compound_177	ClCCOP(=O)(OCC(CBr)(C)C)O	0.92	1.0
Compound_178	CCCCOCCOC(=O)COc1ccc(cc1C)Cl	0.87	1.0
Compound_179	NC(=O)c1c(F)cccc1F	0.43	0.0
Compound_180	O=C1Cc2c(N1)c(F)ccc2	0.4	0.0
Compound_181	CN(c1ccc(cc1)CC1C(=NN(C1=O)c1ccc(cc1)C(=O)O)C)C	0.1	0.0
Compound_182	CC(=O)Cc1c(Cl)cc(cc1Cl)Cl	0.96	1.0
Compound_183	O=C(Nn1cccc1)OC(C)(C)C	0.86	1.0
Compound_184	Oc1ccc(cc1)O	0.99	1.0
Compound_185	OC(=O)C(O)(C)C	0.16	0.0
Compound_186	OCCCOCC(OP(OCCOC(C(O)(C)C)(C)C)OCCOCCO)C	0.71	1.0
Compound_187	NC1CC1	0.18	0.0
Compound_188	CCCCC(C(=O)Cl)CC	0.97	1.0
Compound_189	CCC(N(C(CC)C)CC(c1cccn1Cc1ccccc1Cl)O)C	0.02	0.0
Compound_190	O=CCC(c1ccccc1)NC(=O)C1CCC(CC1)(F)F	0.18	0.0
Compound_191	Clc1cc(Cl)c(cc1OCC#CI)Cl	0.85	1.0
Compound_192	OCC#CC1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.1	0.0
Compound_193	CC1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C	0.99	1.0
Compound_194	O=C1ON=C(C1=NNc1ccccc1Cl)C	0.11	0.0
Compound_195	CCCSc1nc(Cl)c(c(n1)Cl)N(=O)=O	0.81	1.0
Compound_196	O=C1CCc2c(N1)ccc(c2)O	0.33	0.0
Compound_197	COc1ccccc1OCCNCc1ccccc1	0.07	0.0
Compound_198	NCCc1c(C)n(c2c1cc(O)cc2)Cc1ccc(cc1)OC	0.05	0.0
Compound_199	O=Cc1ccc(cc1)C(C)C	0.98	1.0
Compound_200	Clc1ccc(cc1)Sc1cc(Cl)c(cc1Cl)Cl	0.9	1.0
Compound_201	COc1c(N(=O)=O)c(C)c(cc1C(C)(C)C)N(=O)=O	0.97	1.0
Compound_202	O=C1CCCc2c1ccc1c2cccc1	0.99	1.0
Compound_203	CC(OC(=O)Nc1ccccc1)C	0.96	1.0
Compound_204	O=Cc1cc2ccccc2cc1C=O	0.96	1.0
Compound_205	CCCCCCCCCCCC1CC(=C(C(=O)O1)CCCCCC)O	0.42	0.0
Compound_206	CC1CC(NC(=O)N)NC(=O)N1	0.04	0.0
Compound_207	Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O)O	0.91	1.0
Compound_208	COc1ccc(cc1OC)CCNCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N	0.05	0.0
Compound_209	CCOCCOC(=O)Nc1ccc(c(c1)NC(=O)OCCOCC)C	0.08	0.0
Compound_210	CCOP(=O)(Oc1ccc(c(c1)C)S(=O)C)NC(C)C	0.91	1.0
Compound_211	Clc1ccc(cc1)CC(=CCN1CCCC1)c1ccccc1	0.04	0.0
Compound_212	Cc1c(nccc1OCC(F)(F)F)CSc1nc2c([nH]1)cccc2	0.21	0.0
Compound_213	OCC(C(C(CO)O)O)O	0.29	0.0
Compound_214	Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N	0.01	0.0
Compound_215	OCNCC(O)C	0.83	1.0
Compound_216	N1CCN(CC1)c1ccccc1	0.0	0.0
Compound_217	COc1ccc2c3c1O[C@@H]1[C@@]43CCN[C@H](C2)[C@]4(O)CCC1=O	0.05	0.0
Compound_218	O=c1[nH]c2c(n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2	0.0	0.0
Compound_219	CC(C1CCCCC1)CC(C1CCCCC1)(C)C	0.95	1.0
Compound_220	CCOc1ccc2c(c1)C(C)C(=O)N2C	0.7	1.0
Compound_221	CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C	0.82	1.0
Compound_222	Nc1ncccn1	0.96	1.0
Compound_223	CCC(CC1(CCCCC1)C(=O)O)CC	0.17	0.0
Compound_224	O=C(c1ccc(cc1)F)c1ccc(cc1)C(=O)c1ccc(cc1)F	0.98	1.0
Compound_225	NC(=NC(=S)N)N	0.31	0.0
Compound_226	COc1ccc(c(c1)C(=O)c1ccccc1)O	0.99	1.0
Compound_227	Clc1ccc2c(c1)nn(n2)c1cc(C)cc(c1O)C(C)(C)C	0.98	1.0
Compound_228	OCCNCC	0.91	1.0
Compound_229	O=C([C@@H](c1ccc(cc1)O)N)NC[C@@H]1N[C@H](C(S1)(C)C)C(=O)O	0.01	0.0
Compound_230	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C	0.95	1.0
Compound_231	ClS(=O)(=O)c1ccccc1	0.99	1.0
Compound_232	Clc1cc(N)c(c(c1OC(C(C(F)(F)F)F)(F)F)Cl)F	0.95	1.0
Compound_233	CS(=O)(=O)O	0.24	0.0
Compound_234	CC1(OC1)Cn1c(=O)n(CC2(C)OC2)c(=O)n(c1=O)CC1(C)OC1	0.0	0.0
Compound_235	CCCC(C(=O)OCC)C	0.89	1.0
Compound_236	CCOC(=O)C1CCCCC1=O	0.96	1.0
Compound_237	Cc1ccc(c(c1)N)C	1.0	1.0
Compound_238	OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.16	0.0
Compound_239	OCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2	0.0	0.0
Compound_240	CC1=CC[C@@H]2C[C@H]1C2(C)C	0.93	1.0
Compound_241	CNCC(C(C(C(CO)O)O)O)O	0.02	0.0
Compound_242	CC(C#CC(O)(C)C)(O)C	0.87	1.0
Compound_243	OCCOCCO	0.99	1.0
Compound_244	CCOC(=O)C(c1ccccc1)(Cl)Cl	0.97	1.0
Compound_245	CCCCOC(=O)C(C(=C(Cl)Cl)Cl)(Cl)Cl	0.92	1.0
Compound_246	C=Cc1ccccc1Br	0.99	1.0
Compound_247	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCC2C(CC1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl	0.95	1.0
Compound_248	CCN(CCNC(c1ccccc1)C(=O)OCCC(C)C)CC	0.0	0.0
Compound_249	OC1CC2C(C1O)(C)CCC1C2CCc2c1ccc(c2)OS(=O)(=O)O	0.14	0.0
Compound_250	CC(=O)Nc1cc(N)cc(c1)C(=O)O	0.11	0.0
Compound_251	COc1ccc(cc1C(C(NC(C)(C)C)C)O)OC	0.58	1.0
Compound_252	N#Cc1c(Cl)c(C(=O)N)c(c(c1Cl)Cl)S(=O)(=O)O	0.41	0.0
Compound_253	O=C(ON1C(=O)CCC1=O)OCC1c2ccccc2c2c1cccc2	0.12	0.0
Compound_254	NC(=O)C(I)Cl	0.9	1.0
Compound_255	COC(=O)CCc1c2[nH]c(c1C)C=C1NC(=Cc3[nH]c(C=c4[nH]c(=C2)c(CCC(=O)O)c4C)c(C=C)c3C)C2=CC=C([C@H]([C@@]12C)C(=O)OC)C(=O)OC	0.04	0.0
Compound_256	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C	1.0	1.0
Compound_257	O=C(CC(C)(C)C)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C	0.28	0.0
Compound_258	C=CC(CCC=C(CCC=C(C)C)C)(O)C	0.13	0.0
Compound_259	O=C1OC(=O)c2c1cccc2	0.87	1.0
Compound_260	CC[N+](CCC(c1ccccc1)(C1CCCCC1)O)(CC)CC	0.12	0.0
Compound_261	O=C(c1cccc(c1C(=NC(CS(=O)(=O)C)(C)C)O)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F	0.63	1.0
Compound_262	CSc1ccc(cc1C)O	0.86	1.0
Compound_263	Clc1ccc(cc1)[C@H](c1ccccn1)CCN(=O)(C)C	0.49	0.0
Compound_264	OC(=O)C1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl	0.01	0.0
Compound_265	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)N1C(=O)NC(C1=O)(C)C)OC	0.04	0.0
Compound_266	CCOC(=O)C1CCCC1C(=O)OCC	0.92	1.0
Compound_267	COCCCOc1ccn(=O)c(c1C)CS(=O)c1nc2c([nH]1)cccc2	0.34	0.0
Compound_268	C	0.98	1.0
Compound_269	C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)N=C=O)(C)C	0.69	1.0
Compound_270	COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)C=CC	0.44	0.0
Compound_271	CC(=O)N[C@@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.02	0.0
Compound_272	CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C	0.98	1.0
Compound_273	Cc1cc(=O)[nH]o1	0.07	0.0
Compound_274	COC(=O)[C](C)C	0.93	1.0
Compound_275	C=CC(=O)N(C)C	0.78	1.0
Compound_276	O=c1[nH]c2c3c1cccc3ccc2	0.85	1.0
Compound_277	CC(=O)CCO	0.96	1.0
Compound_278	COC1=CC(=O)OC1(O)C(=C)C	0.7	1.0
Compound_279	N#CNC(=NC)NCCS(=O)Cc1[nH]cnc1C	0.08	0.0
Compound_280	O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1Cl	0.04	0.0
Compound_281	CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C	0.11	0.0
Compound_282	O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O	0.05	0.0
Compound_283	CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)N	0.03	0.0
Compound_284	Clc1ccc2c(c1)nccc2Cl	0.99	1.0
Compound_285	CN(CCN(C)C)CCN(C)C	0.39	0.0
Compound_286	OCC1OC(C(C1O)O)n1cnc2c1[nH]c(nc2=O)N(C)C	0.0	0.0
Compound_287	CC(CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C)C	0.98	1.0
Compound_288	Cc1cc(C)c(c(c1)C)N	1.0	1.0
Compound_289	NC1=NC23[C@@H](N1)[C@H](COC(=O)NS(=O)(=O)O)N=C(N2C[C@H](C3(O)O)OS(=O)(=O)O)N	0.06	0.0
Compound_290	NC(=O)CC1NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCSSCC(NC1=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CCCN=C(N)N)Cc1ccc(cc1)O	0.01	0.0
Compound_291	COC(=O)CC(C=C)(C)C	0.89	1.0
Compound_292	O=C(C(O)(C)C)c1ccc(cc1)C1(C)CC(c2c1cc(cc2)C(=O)C(O)(C)C)(C)C	0.95	1.0
Compound_293	OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)Nc1ccccc1)Nc1nc(Nc2ccccc2)nc(n1)Nc1ccccc1	0.88	1.0
Compound_294	CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C	0.67	1.0
Compound_295	Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O	0.04	0.0
Compound_296	C1OCCO1	0.95	1.0
Compound_297	OOC(C)(C)C	0.9	1.0
Compound_298	CCN(CCc1onc(n1)c1ccccc1)CC	0.0	0.0
Compound_299	CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O	0.08	0.0
Compound_300	CC1(O)CCC(CC1)C(O)(C)C	0.17	0.0
Compound_301	CCCCOCCCC	0.98	1.0
Compound_302	OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br	0.87	1.0
Compound_303	CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1	0.02	0.0
Compound_304	COc1ccc(cc1)C(=O)c1ccccc1	0.99	1.0
Compound_305	CCCOC(=O)Cc1ccc(c(c1)OC)OCC(=O)N(CC)CC	0.57	1.0
Compound_306	Clc1ccc(c(c1)Cl)COC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.92	1.0
Compound_307	NCC(c1cccc(c1)O)O	0.02	0.0
Compound_308	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)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	0.02	0.0
Compound_309	N#C[C@]1(CCN(C[C@@H]1C)S(=O)(=O)c1ccc(cc1)C)c1ccccc1	0.34	0.0
Compound_310	COc1c(Cl)ccn(=O)c1C	0.28	0.0
Compound_311	N#CC1CCCC2N1C(CO2)c1ccccc1	0.06	0.0
Compound_312	ClCC(Cn1c(C)ncc1N(=O)=O)O	0.87	1.0
Compound_313	CC1(C)COC(=N1)c1ccccc1	0.14	0.0
Compound_314	CCCCCCCCCCCCCN1CC(C)OC(C1)C	0.35	0.0
Compound_315	OCc1coc(n1)c1ccccc1	0.09	0.0
Compound_316	O=C1Nc2c(C1)cc(c(c2)Cl)CCN1CCN(CC1)c1nsc2c1cccc2	0.0	0.0
Compound_317	ClC=C(c1ccccc1Cl)c1ccc(cc1)Cl	0.06	0.0
Compound_318	C=CCCCCCCCCC(=O)NCCC[N+](C)(C)C	0.03	0.0
Compound_319	CCCCCCCCCCCCCCC(CCCCCCCCCCCC)CO	0.97	1.0
Compound_320	C=CCCCCCCCC(=O)OC	0.97	1.0
Compound_321	C=CCOc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC=C)(C)C	0.95	1.0
Compound_322	COC(=O)c1nccnc1N	0.07	0.0
Compound_323	CCCCCCCCSc1nc(SCCCCCCCC)nc(n1)Nc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.42	0.0
Compound_324	COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OC)(C)C	0.99	1.0
Compound_325	Oc1cc(cc(c1O)n1[nH]c2c([nH]1)cccc2)C(CC(C)(C)C)(C)C	0.85	1.0
Compound_326	CCCC1CNC(C1)C(=O)NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C	0.01	0.0
Compound_327	N#N=Nc1nc(NC(C)C)nc(n1)SC	0.51	1.0
Compound_328	Cn1c(=O)[nH]c2c(c1=O)[nH]cn2	0.01	0.0
Compound_329	CCCCOC(=O)C(=C)C	0.94	1.0
Compound_330	CC(C#CC(O)C)O	0.79	1.0
Compound_331	CC=CC(=O)OC(C(C)C)CC	0.88	1.0
Compound_332	ClN=C1C=CC(=O)C=C1	0.57	1.0
Compound_333	COC(=O)COC1CCCCC1	0.97	1.0
Compound_334	COC(=O)CCCCC(=O)OC	0.44	0.0
Compound_335	CC(CN(CCCN(C)C)CCCN(C)C)O	0.24	0.0
Compound_336	Nc1ccc(cc1C(=O)c1ccccc1)N(=O)=O	0.96	1.0
Compound_337	CCC(C(=O)OCC1CO1)(CCC(C)C)C	0.88	1.0
Compound_338	OCC1OC(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O	0.25	0.0
Compound_339	Cc1nnc(s1)SCC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)Cn1cc(Cl)c(=O)c(c1)Cl	0.01	0.0
Compound_340	OC1CCC(CC1)C1CC2C(C1(C)CC2)(C)C	0.12	0.0
Compound_341	CCCCCCCCC=CCCCCCCCC(=O)OC(C)C	0.89	1.0
Compound_342	CCCOP(=S)(SCC(=O)N1CCCCC1C)OCCC	0.66	1.0
Compound_343	CCC(COCC(CO)(CO)CC)(CO)CO	0.62	1.0
Compound_344	CN1CCOCC1	0.3	0.0
Compound_345	ClCc1cnc(s1)Cl	0.99	1.0
Compound_346	CC(=O)OC1CC[C@]2(C(C1)(Br)C(O)C[C@@H]1[C@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.39	0.0
Compound_347	CCCCCOC(=O)c1c(OC(=O)C(=O)Oc2c(Cl)cc(c(c2C(=O)OCCCCC)Cl)Cl)c(Cl)cc(c1Cl)Cl	0.91	1.0
Compound_348	CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F	0.04	0.0
Compound_349	ClC(c1ccc(cc1)C(Cl)(Cl)Cl)(Cl)Cl	0.92	1.0
Compound_350	O=CC(C)C	0.99	1.0
Compound_351	Clc1c(C)cc(c(c1C)Cl)O	0.99	1.0
Compound_352	Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1cccc(c1)OS(=O)(=O)c1ccc(cc1)C	0.81	1.0
Compound_353	COC(=O)C(C(O)C)N	0.04	0.0
Compound_354	ClC(C1=C(Cl)C(=O)OC1O)Cl	0.55	1.0
Compound_355	CCOC(=O)C1(COC(OC1)C(C)C)C(=O)OCC	0.83	1.0
Compound_356	COP(OC)OC	0.94	1.0
Compound_357	O=C1CCCC1	0.96	1.0
Compound_358	COCN(c1c(CC)cccc1CC)C(=O)CO	0.94	1.0
Compound_359	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.39	0.0
Compound_360	CC(=CCCC(C1CCC(=CC1)C)(O)C)C	0.05	0.0
Compound_361	CCCCCCCCCCC	1.0	1.0
Compound_362	N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCNCCc1ccc(c(c1)O)OS(=O)(=O)O	0.1	0.0
Compound_363	CNc1nc(OC(=O)N(C)C)c(c(n1)C)C	0.76	1.0
Compound_364	c1ccc2c(c1)c1cc3ccccc3cc1C2	1.0	1.0
Compound_365	OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]2O)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C	0.01	0.0
Compound_366	C[C@@H](C1C(=O)N2C1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)C(=O)N(C)C)O	0.0	0.0
Compound_367	CCCCNCCCC	0.94	1.0
Compound_368	Clc1ccc2c(c1NC1=NCCN1)nsn2	0.0	0.0
Compound_369	O=N(=O)OC(CON(=O)=O)CON(=O)=O	0.81	1.0
Compound_370	N#Cc1cc(cn1NC(=O)OC(C)(C)C)Br	0.93	1.0
Compound_371	CCCCCCC	0.99	1.0
Compound_372	O=C1OCCC1O	0.48	0.0
Compound_373	CC=CCC#N	0.88	1.0
Compound_374	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1)C	0.11	0.0
Compound_375	COC(=O)CC(C(CC(C(F)(F)F)(Cl)Cl)Cl)(C)C	0.8	1.0
Compound_376	NC#N	0.97	1.0
Compound_377	COC1CN(CCCOc2ccc(cc2)F)CCC1=O	0.03	0.0
Compound_378	CC1N(CCOC1c1ccccc1)Cc1c(=O)n(n(c1C)C)c1ccccc1	0.01	0.0
Compound_379	Cc1cccc(c1NC1=NCCCS1)C	0.0	0.0
Compound_380	C=CC(=O)NC(CC(C)(C)C)(C)C	0.76	1.0
Compound_381	CC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(C)C)C	0.22	0.0
Compound_382	CCc1ncnc(c1F)Cl	0.92	1.0
Compound_383	COc1ccccc1OCC1CO1	0.84	1.0
Compound_384	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C	0.02	0.0
Compound_385	CC(c1cc(C(C)C)c(c(c1)C(C)C)N)C	0.99	1.0
Compound_386	CCCCCCC(S)(C)C	0.86	1.0
Compound_387	Oc1c(cc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C)n1nc2c(n1)cccc2	0.93	1.0
Compound_388	COC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C(C1)(C)C)C	0.03	0.0
Compound_389	N#Cc1cc(ccc1N)C(CNC(C)(C)C)O	0.02	0.0
Compound_390	CCOC(=O)C1N=C(c2c(N=C1O)ccc(c2)Cl)c1ccccc1F	0.02	0.0
Compound_391	OC(=O)C(=O)N	0.03	0.0
Compound_392	CCC(=C(c1ccc(cc1)O)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.15	0.0
Compound_393	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)Cl	0.04	0.0
Compound_394	NCCCOC=C	0.64	1.0
Compound_395	CC1CCC(C(C1)O)C(O)(C)C	0.24	0.0
Compound_396	CCc1cccc(c1Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1c(C)cccc1CC)C	0.78	1.0
Compound_397	Nc1ccc(cc1)OP(=S)(Oc1ccc(cc1)N)Oc1ccc(cc1)N	1.0	1.0
Compound_398	CCN(C(=O)Cl)C1CCCCC1	0.78	1.0
Compound_399	C1CCCC1	0.95	1.0
Compound_400	Clc1cc(N)c(c(n1)C(=O)O)Cl	0.19	0.0
Compound_401	CN(c1ccc(cc1)C=CC=C1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)C	0.66	1.0
Compound_402	CCCCCCCCC=CCCCCCCCC(=O)N(CCCC)CCCC	0.96	1.0
Compound_403	O=C(N1CCCCCC1=O)NCCCCCCNC(=O)N1CCCCCC1=O	0.01	0.0
Compound_404	CCN(CCNC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cc(F)cc2)CC	0.01	0.0
Compound_405	CC[NH2+]CCC	0.24	0.0
Compound_406	NOC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	0.79	1.0
Compound_407	Clc1cnn(c(=O)c1N)c1ccccc1	0.07	0.0
Compound_408	CC1OCN(C1)CN1COC(C1)C	0.6	1.0
Compound_409	CC(c1ccc(c(c1)O)C)C	0.79	1.0
Compound_410	O=C(C(c1cccs1)(c1cccs1)O)OC1C[N+]2(CCCOc3ccccc3)CCC1CC2	0.06	0.0
Compound_411	Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccc(c(c1)C)C	0.09	0.0
Compound_412	COC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)C(=O)OC(C)C)C	0.01	0.0
Compound_413	COC(=O)c1cc(OC)c(c(c1)OC)O	0.54	1.0
Compound_414	CCN(CCNC(=O)c1cc(Br)c(cc1OC)N)CC	0.01	0.0
Compound_415	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1c(S2)cccc1	0.0	0.0
Compound_416	ClC(=C(Cl)Cl)Cl	0.98	1.0
Compound_417	NCCN1CCNCC1	0.05	0.0
Compound_418	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C	0.03	0.0
Compound_419	CCCCCC(C=C)O	0.89	1.0
Compound_420	Fc1ccc(cc1)c1ccc(s1)Cc1cc(I)ccc1C	0.98	1.0
Compound_421	Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Oc1c(Br)c(Br)c(c(c1Br)Br)Br)Br	1.0	1.0
Compound_422	CC(=O)OCC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)Cc1cccs1	0.0	0.0
Compound_423	O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl	0.09	0.0
Compound_424	OCC(Nc1ccc(cc1C(=NCc1ccc(c(c1)OC)OC)O)N(=O)=O)C	0.03	0.0
Compound_425	CCCCC(COC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)CC	0.72	1.0
Compound_426	NCCc1cnc[nH]1	0.01	0.0
Compound_427	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](CC(=O)[O-])(C)C	0.03	0.0
Compound_428	N#CSCSC#N	0.92	1.0
Compound_429	CCOP(=S)(Oc1cc(Cl)c(c(c1)SC)Cl)OCC	0.95	1.0
Compound_430	CCCCC(C(CC)C)CCC(CC(CCC(CC(C)C)CCCC(CC(C(=O)O)C)C)CCC)CC	0.68	1.0
Compound_431	O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1	0.98	1.0
Compound_432	CN(CC(=O)c1ccc(cc1)Cl)CCCN1c2ccccc2CCc2c1cccc2	0.0	0.0
Compound_433	C1COC(O1)(Cn1ncnc1)Cn1ncnc1	0.03	0.0
Compound_434	OCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O	0.01	0.0
Compound_435	NCCSCc1ccc(o1)CN(C)C	0.07	0.0
Compound_436	CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O	0.01	0.0
Compound_437	CC(=O)OC(C(Cl)(Cl)Cl)c1ccccc1	0.96	1.0
Compound_438	Cc1cc2c(C)cccc2c2c1cccc2	1.0	1.0
Compound_439	O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)c2c3c1cccc3ccc2	0.56	1.0
Compound_440	O=C1CCc2c3N1CCc3ccc2	0.05	0.0
Compound_441	CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)C)CCc1ccccc1	0.0	0.0
Compound_442	CCC(=CCC1CC=C(C1(C)C)C)C=O	0.76	1.0
Compound_443	CCC(Nc1nc(N)nc(n1)Cl)C	0.86	1.0
Compound_444	OC(=O)c1ccccc1S	0.49	0.0
Compound_445	CO[C@H]1C(C)O[C@@H](C(C1O)O)O[C@H]1CC[C@]2(C(=C1)CCC1C2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C	0.15	0.0
Compound_446	COc1ccc(cc1N)C(=O)Nc1ccccc1	0.9	1.0
Compound_447	CCOP(=S)(SCS(=O)C(C)(C)C)OCC	0.97	1.0
Compound_448	CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN	0.0	0.0
Compound_449	Clc1ccc(cc1)Sc1ccccc1N(=O)=O	0.86	1.0
Compound_450	CCCCCCCCCC(=O)Cl	0.99	1.0
Compound_451	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C	0.99	1.0
Compound_452	OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)F	0.02	0.0
Compound_453	CCCCCCCCCCCCOCCCNC(=O)c1ccc2c(c1O)cccc2NC(=O)OCC(C)C	0.05	0.0
Compound_454	CC(=O)Oc1cccc(c1)Oc1ccc(cc1Cl)C(F)(F)F	0.98	1.0
Compound_455	CC(=O)Oc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.89	1.0
Compound_456	BrC(C#N)Br	0.98	1.0
Compound_457	Clc1ccc(cc1)c1ccc(cc1)Cl	0.97	1.0
Compound_458	NC1Cc2c(C1)cccc2	0.6	1.0
Compound_459	COC(=O)C=C(NC(c1ccc(cc1)O)C(=O)O)C	0.37	0.0
Compound_460	Clc1cc2nccc(c2c(c1O)O)Cl	0.97	1.0
Compound_461	COC(=O)C(Cl)C	0.97	1.0
Compound_462	BrCCCCCCC(=O)OCC	0.96	1.0
Compound_463	NCP(=O)(O)O	0.46	0.0
Compound_464	NC(=O)OC[C@@H]1N=C(N)N2C3([C@H]1NC(=N3)N)C(O)(O)[C@@H](C2)OS(=O)(=O)O	0.05	0.0
Compound_465	c1ccc(cc1)C[n+]1cccc2c1cccc2	0.89	1.0
Compound_466	Clc1cc(N)c(cc1S(=O)(=O)N(C)C)Cl	0.87	1.0
Compound_467	Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C	0.32	0.0
Compound_468	Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br	1.0	1.0
Compound_469	CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N	0.0	0.0
Compound_470	CCOc1nc(F)cc(n1)F	0.71	1.0
Compound_471	C#CCOC(=O)C=C(C=CCC(CCCC(C)C)C)C	0.96	1.0
Compound_472	CCCCCCCCCCCCCCCCCCNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.03	0.0
Compound_473	O[C@H]1C[C@H](O)C(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)C1	0.02	0.0
Compound_474	N#CC(c1ccccc1)(c1ccccc1)C1CNCC1	0.04	0.0
Compound_475	Oc1ccc(c(c1)Cl)c1cc(Cl)ccc1Cl	1.0	1.0
Compound_476	SCCC(C(F)(F)F)(F)F	0.96	1.0
Compound_477	ClCCCCl	0.95	1.0
Compound_478	COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)C=CC1=O)C	0.13	0.0
Compound_479	ClC(P(=O)(O)O)(P(=O)(O)O)Cl	0.07	0.0
Compound_480	Cc1cc(Cc2cc(C)c(c(c2)C(C)C)N)cc(c1N)C(C)C	0.99	1.0
Compound_481	COc1nc(OC)[nH]c(=C2c3cccc(c3N(C2=O)S(=O)(=O)C(F)F)F)n1	0.1	0.0
Compound_482	CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C	0.29	0.0
Compound_483	C=CCOC(=O)CC#N	0.96	1.0
Compound_484	COc1ccc(cc1)C(=O)Nc1ccc(cc1N(=O)=O)C1=NNC(=O)CC1C	0.16	0.0
Compound_485	Clc1cc(Cl)cc(c1)Cl	0.94	1.0
Compound_486	C1CNCCN(CCCNCCNC1)Cc1ccc(cc1)CN1CCNCCCNCCNCCC1	0.01	0.0
Compound_487	OCCOCCOCC	0.99	1.0
Compound_488	N#CCc1c(C)cc(c(c1C)O)C(C)(C)C	0.91	1.0
Compound_489	N#CC(C(C(C(C(OC(=C(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.89	1.0
Compound_490	NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N	0.19	0.0
Compound_491	CCCCCCCCC=CCCCCCCCC1=NCCN1CCO	0.2	0.0
Compound_492	COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.79	1.0
Compound_493	NCCCOCC	0.9	1.0
Compound_494	COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC	0.01	0.0
Compound_495	FC(S(=O)(=O)O)(F)F	0.96	1.0
Compound_496	BrCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.9	1.0
Compound_497	Cc1ccc(cc1)S(=O)(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2=O)C)C	0.61	1.0
Compound_498	Ic1ccc2c(c1)[nH]nc2	0.98	1.0
Compound_499	C=CC(=O)OCC[N+](Cc1ccccc1)(C)C	0.13	0.0
Compound_500	CC(Cl)(Cl)F	0.65	1.0
Compound_501	CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1	0.0	0.0
Compound_502	NCCC(CC(CN)(C)C)C	0.14	0.0
Compound_503	CCOc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1)OCC)C(=O)C	0.56	1.0
Compound_504	OCCOCCOc1ccccc1	0.96	1.0
Compound_505	Brc1cccc(c1)Br	1.0	1.0
Compound_506	Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2	0.05	0.0
Compound_507	CCCCCCCCN(C)C	0.79	1.0
Compound_508	CCOc1ccc(cc1c1[nH]c(=S)c2c(n1)c(CCC)nn2C)S(=O)(=O)N1CCN(CC1)CC	0.08	0.0
Compound_509	CCCCCCCCCCCCn1ccnc1	0.42	0.0
Compound_510	CCCC(C(=O)Nc1ccc(cc1)Cl)(C)C	0.85	1.0
Compound_511	CCC(C(=O)O)NC(=O)OC(C)(C)C	0.06	0.0
Compound_512	OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.97	1.0
Compound_513	C=C(c1ccccc1)OC(=O)C	0.98	1.0
Compound_514	CCCN(C(=O)C(NC(=O)c1ccccc1)CCC(=O)OCCCN1CCN(CC1)CCOC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl)CCC	0.05	0.0
Compound_515	Brc1cc(Br)c2c3c1ccc1c3c(cc2)c(cc1Br)Br	1.0	1.0
Compound_516	CCCN(C(=O)C(NC(=O)c1ccccc1)CCC(=O)O)CCC	0.01	0.0
Compound_517	CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C	0.83	1.0
Compound_518	COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F	0.12	0.0
Compound_519	CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(C(CCC)CC)CCC	0.92	1.0
Compound_520	CCCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCCCC	0.83	1.0
Compound_521	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)C(C)C)C)O[C@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@@H](O1)C)NC(=O)C)C	0.13	0.0
Compound_522	O=C1C2(C)CCCC1(C)CC2	0.69	1.0
Compound_523	COC1CCC(O1)OC	0.84	1.0
Compound_524	CCNc1nc(nc(n1)Cl)NC(C(=O)O)(C)C	0.06	0.0
Compound_525	CCC(c1ccccc1)O	0.73	1.0
Compound_526	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	0.02	0.0
Compound_527	Cc1ccc(cc1)Oc1ccc(cc1)c1ccccc1	0.98	1.0
Compound_528	O=C(c1ccc(c(c1O)O)O)c1cc(O)c(c(c1)O)O	0.99	1.0
Compound_529	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CCC(=O)N)CC(=O)O)Cc1ccc(cc1)OS(=O)(=O)O	0.04	0.0
Compound_530	CC(C(CN(C)C)C)OC(=O)c1ccc(cc1)N	0.01	0.0
Compound_531	Clc1nc(nc(n1)Nc1ccc(cc1S(=O)(=O)O)C)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1cc(C)c(cc1S(=O)(=O)O)C)S(=O)(=O)O	0.97	1.0
Compound_532	NCCc1ccc(c(c1)OC)OC	0.08	0.0
Compound_533	CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C	0.05	0.0
Compound_534	Cc1cccc(c1)Cl	0.88	1.0
Compound_535	Clc1cc(cc(c1)C(F)(F)F)C(=O)C(F)(F)F	0.9	1.0
Compound_536	ClCC(Cl)Cl	0.99	1.0
Compound_537	Clc1c(cccc1Cl)C(=O)C#N	0.86	1.0
Compound_538	O=C1CCCCC1=O	0.87	1.0
Compound_539	CC(COP(=O)(OCC(Cl)C)O)Cl	0.95	1.0
Compound_540	CCCc1cc(CCC)c(c(c1)CCC)CCC	0.81	1.0
Compound_541	CCN(C(=S)SC)CC	0.98	1.0
Compound_542	Cc1ccccc1Cl	0.81	1.0
Compound_543	O=c1ccc2c(o1)cc(c(c2)O)O	0.76	1.0
Compound_544	BrN1C(=O)N(C(C1=O)(C)C)Br	0.78	1.0
Compound_545	CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1Cl	0.43	0.0
Compound_546	O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)CCC(=O)O	0.03	0.0
Compound_547	CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)C	0.89	1.0
Compound_548	CC(OC(=O)c1cc(cc(c1)N(=O)=O)C(=O)OC(C)C)C	0.98	1.0
Compound_549	ClCC(=O)Cl	0.95	1.0
Compound_550	CCCN(CCC)CCC	0.4	0.0
Compound_551	OCC(Br)(Br)Br	0.96	1.0
Compound_552	Clc1ccc(c(n1)C(Cl)(Cl)Cl)Cl	0.96	1.0
Compound_553	CCSC(=O)NCCCN(C)C	0.37	0.0
Compound_554	C=CCOC(=O)C1C(C)CCCC1(C)C	0.88	1.0
Compound_555	NCCC1CCCCC1	0.16	0.0
Compound_556	Clc1ccc(cc1N)C(F)(F)F	0.86	1.0
Compound_557	Oc1c(cc(cc1C1CCCCC1)Cn1c(=O)n(Cc2cc(C3CCCCC3)c(c(c2)C2CCCCC2)O)c(=O)n(c1=O)Cc1cc(C2CCCCC2)c(c(c1)C1CCCCC1)O)C1CCCCC1	0.01	0.0
Compound_558	C=Cc1ccc(cc1)S(=O)(=O)Cl	0.98	1.0
Compound_559	ClCc1ccc(cc1)Cl	0.94	1.0
Compound_560	OC(=O)C(c1ccc2c(c1)nc(o2)c1ccc(cc1)Cl)C	0.77	1.0
Compound_561	O=C(c1ccc(cc1)C)OOC(=O)c1ccc(cc1)C	0.31	0.0
Compound_562	OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F	0.05	0.0
Compound_563	N#Cc1ccccc1c1cc(cn(c1=O)c1ccccc1)c1ccccn1	0.03	0.0
Compound_564	CN(Cc1cccc2c1cccc2)CC=CC#CC(C(=O)O)(C)C	0.01	0.0
Compound_565	CCOC(=O)C1=NN(C(=O)C1)c1ccccc1	0.02	0.0
Compound_566	OCCN(C1CCCCC1)CCO	0.22	0.0
Compound_567	NNS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)NN	0.26	0.0
Compound_568	N#Cc1c(N)sc(c1C)C	0.69	1.0
Compound_569	CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C=CC1=C(C)CCCC1(C)C	0.65	1.0
Compound_570	COc1ccc(cc1)Cc1ccc(cc1)O	0.98	1.0
Compound_571	BrN1C(=O)CCC1=O	0.53	1.0
Compound_572	SC(=S)N1CCCCC1	0.11	0.0
Compound_573	ClC=C(C(=CCl)Cl)Cl	0.86	1.0
Compound_574	FC(=C(F)F)OC(C(C(OC(=C(F)F)F)(F)F)(F)F)(F)F	0.7	1.0
Compound_575	CC1CCCCC1O	0.71	1.0
Compound_576	CCC(CCCCOC(=O)C=Cc1ccc(cc1)OC)C	0.96	1.0
Compound_577	CC(CC1OCCC(C1)C)C	0.63	1.0
Compound_578	COc1cc(ccc1OC)C(N(C)C)CCCc1ccccc1	0.03	0.0
Compound_579	BrC1CCCC1	0.96	1.0
Compound_580	CN	0.93	1.0
Compound_581	COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1C	0.06	0.0
Compound_582	CCCCCCCCCCCCCC(=O)Cl	0.99	1.0
Compound_583	OS(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)O	0.08	0.0
Compound_584	CC(CNc1ccc2c(c1S(=O)(=O)O)Oc1c(=N2)c(Cl)c2c(=Nc3c(O2)c(c(cc3)NCC(N)C)S(=O)(=O)O)c1Cl)N	0.12	0.0
Compound_585	COC(=O)CC(C(CC(Cl)(Cl)Cl)Cl)(C)C	0.93	1.0
Compound_586	O=C(Nc1ccccc1)Cc1ccccc1	0.87	1.0
Compound_587	N#Cc1c(OCC2CCCN(C2)C(=O)CC(C)C)cccc1N	0.27	0.0
Compound_588	c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1	1.0	1.0
Compound_589	COC(=O)CCC(C1CCC2C1(C)C(O)CC1C2C(O)CC2C1(C)CCC(C2)O)C	0.1	0.0
Compound_590	Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.87	1.0
Compound_591	Nc1ccc(c(c1)N(=O)=O)N	0.91	1.0
Compound_592	CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCC(CC1)C	0.01	0.0
Compound_593	COc1ccc(cc1)CN(S(=O)(=O)C)C	0.75	1.0
Compound_594	CC(=O)Nc1ccc(cc1)OS(=O)(=O)O	0.8	1.0
Compound_595	CC(c1ccc(c(c1)Sc1cc(ccc1O)C(CC(C)(C)C)(C)C)O)(CC(C)(C)C)C	0.94	1.0
Compound_596	CNC(=O)N(c1nnc(s1)C(F)(F)F)C	0.26	0.0
Compound_597	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c2ccccc2cc1)CC	0.43	0.0
Compound_598	OOC(c1ccc(cc1)C(C)C)(C)C	0.88	1.0
Compound_599	O=C1NC(=O)C(C(=O)N1C)(C)C1=CCCCC1	0.01	0.0
Compound_600	CCOCCOCC	0.99	1.0
Compound_601	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C	0.29	0.0
Compound_602	OCC(Cn1c(=O)c2n(C)cnc2n(c1=O)C)O	0.0	0.0
Compound_603	ClCCN(C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C)CCCl	0.26	0.0
Compound_604	Clc1ccc(c(c1)NC(=O)Nc1ccc(c(c1)Cl)Cl)Oc1ccc(cc1S(=O)(=O)O)Cl	0.94	1.0
Compound_605	COc1c2oc(=O)ccc2cc2c1occ2	0.06	0.0
Compound_606	OC1C(N)CC(OC1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C	0.3	0.0
Compound_607	COc1cc(ccc1OC)CC(C(=O)O)NC(=O)C	0.01	0.0
Compound_608	OC(=O)[C@@H]1Cc2c(N1)cccc2	0.01	0.0
Compound_609	Cc1[nH]n2c(c1)nc1c(c2=O)cccc1	0.05	0.0
Compound_610	CN(c1ccc(cc1)O)C	0.92	1.0
Compound_611	CCc1c(Br)cc(cc1Br)Br	0.99	1.0
Compound_612	Cc1ccc(c(c1)C(C)(C)C)O	1.0	1.0
Compound_613	O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O	0.84	1.0
Compound_614	CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1C=CC(=O)OC(C)(C)C)C(=O)OCC)C	0.51	1.0
Compound_615	CCOP(OCC)OCC	0.98	1.0
Compound_616	COP(=S)(SCC(=O)N(C=O)C)OC	0.89	1.0
Compound_617	CC(=O)OCC(OC(=O)C)C	0.59	1.0
Compound_618	COC(=O)CC(CC(C=Cc1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C)O)O	0.08	0.0
Compound_619	Nc1c(N)cnn1CCO	0.02	0.0
Compound_620	Clc1ccc(cc1)Sc1ccccc1N	0.79	1.0
Compound_621	CN=C(Oc1cc(C)cc(c1C)C)O	0.47	0.0
Compound_622	Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C	0.99	1.0
Compound_623	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(n1)C	0.08	0.0
Compound_624	CC(OC(=O)C=C(N)C)C	0.87	1.0
Compound_625	O=C(c1ccc(cc1)Cl)c1ccc(cc1)OC(O)(C)C	0.97	1.0
Compound_626	Clc1cc(Cl)c2c(c1)ncc(c2O)C(=O)O	0.74	1.0
Compound_627	O=C1CCC2(C(=C1)CCC1C2(F)C(O)CC2(C1CCC2(C)O)C)C	0.09	0.0
Compound_628	CCCOCC(O)C	0.98	1.0
Compound_629	CCN(CCOc1ccccc1C(=O)CCc1ccccc1)CC	0.07	0.0
Compound_630	ClCC(F)F	0.95	1.0
Compound_631	FC(COc1cccnc1S(=O)(=O)N)(F)F	0.15	0.0
Compound_632	N#CCCN1C(=O)C(O)N=C(c2c1ccc(c2)Cl)c1ccccc1F	0.02	0.0
Compound_633	O=N(=O)c1cc(Br)c(c(c1)Br)N(=O)=O	0.99	1.0
Compound_634	CCCCCCCCCCCCCC(=O)n1nnc2c1cccc2	0.32	0.0
Compound_635	BrC(C(=O)C)Br	0.99	1.0
Compound_636	NCc1ccc(cc1)c1ccccc1c1n[nH]nn1	0.51	1.0
Compound_637	NC1Cc2c(C1)cc1c(c2)OCO1	0.85	1.0
Compound_638	Oc1c(cc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C)Cc1cc(cc(c1O)n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C	0.92	1.0
Compound_639	Clc1ccc(c(c1)Cl)O	0.89	1.0
Compound_640	O=C(C(C)(C)C)C=Cc1ccc(cc1)Cl	0.96	1.0
Compound_641	Clc1cc(Cl)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)O	0.93	1.0
Compound_642	COC(=O)CN(c1sc(c(c1C#N)CC(=O)OC)C(=O)OC)CC(=O)OC	0.2	0.0
Compound_643	CC(OB(OC(C)C)OC(C)C)C	0.98	1.0
Compound_644	OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)O	0.61	1.0
Compound_645	Nc1ccc(c(n1)N)N=Nc1cccnc1	0.03	0.0
Compound_646	CCOC=C(C(=O)C(F)F)C(=O)OCC	0.51	1.0
Compound_647	c1ccc(cc1)c1ncc(o1)c1ccccc1	0.83	1.0
Compound_648	O=C(C(=O)c1ccc(cc1)Br)c1ccc(cc1)Br	0.98	1.0
Compound_649	CCc1ccccc1N	0.96	1.0
Compound_650	NNS(=O)(=O)c1ccc(cc1)C	0.55	1.0
Compound_651	COC(=O)OC1CCCC=CCC1	0.97	1.0
Compound_652	CCCCCC(C(=CCC)C)O	0.19	0.0
Compound_653	O=C=Nc1ccc(cc1Cl)Cl	0.33	0.0
Compound_654	C[C@H](c1cccc2c1cccc2)NCCCc1cccc(c1)C(F)(F)F	0.04	0.0
Compound_655	COC(=O)CC(=O)C	0.77	1.0
Compound_656	COc1ccc(cc1)C(=O)Oc1ccc(cc1)C	0.96	1.0
Compound_657	CCCN(c1c(cc(cc1N(=O)=O)S(=O)(=O)C)N(=O)=O)CCC	0.46	0.0
Compound_658	CC(c1cc(Cl)c(cc1O)C)C	0.99	1.0
Compound_659	COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC	0.95	1.0
Compound_660	O1CC=CC1	0.83	1.0
Compound_661	CC(=O)c1ccc2c(c1)cccc2	0.97	1.0
Compound_662	Brc1c(Br)c(C(=O)O)c(c(c1Br)Br)Br	0.95	1.0
Compound_663	OCC(COC(=O)C(CO)(C)C)(C)C	0.69	1.0
Compound_664	FC(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)F	0.12	0.0
Compound_665	CCc1c(C)cc(c(c1N)CC)N	0.53	1.0
Compound_666	OCCN1CCN(CC1)CCS(=O)(=O)O	0.06	0.0
Compound_667	CN1CCCN=C1C=Cc1cccs1	0.03	0.0
Compound_668	N[C@H](c1ccccc1)C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl	0.02	0.0
Compound_669	CCC(C(=O)OC1CCC=C2C1C(CCC1CC(O)CC(=O)O1)C(C=C2)C)C	0.61	1.0
Compound_670	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CCC(CC1)N1CCCCC1	0.01	0.0
Compound_671	CCOC(=O)CC1CCC=C1	0.95	1.0
Compound_672	Cn1cnc(c1Sc1ncnc2c1[nH]cn2)N(=O)=O	0.01	0.0
Compound_673	OCC1OC(Oc2cc3CCC(c4c(c3c(c2OC)OC)ccc(c(=O)c4)OC)NC(=O)C)C(C(C1O)O)O	0.14	0.0
Compound_674	Cc1csc2c1cccc2Cl	0.98	1.0
Compound_675	OC(=O)C(Cc1cc(I)c(c(c1)I)Oc1ccc(cc1)O)N	0.04	0.0
Compound_676	CCn1c2ccc(cc2c2c1cccc2)N(=O)=O	0.97	1.0
Compound_677	OCC[N+]1=C(CCCCCCCCCCCCCCC(C)C)N(CC1)CCC(=O)[O-]	0.03	0.0
Compound_678	C=CCCCCCCCCC(=O)NC(C(=O)O)Cc1ccccc1	0.05	0.0
Compound_679	CN(C(CN1c2ccccc2S(=O)c2c1cccc2)C)C	0.26	0.0
Compound_680	CC(CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C)C	0.87	1.0
Compound_681	Clc1ccc(cn1)C(Cl)(Cl)Cl	0.89	1.0
Compound_682	OCC1OC(OC2C(N)CC(C(C2O)OC2OC(CN)C(C(C2O)O)O)N)C(C(C1O)N)O	0.0	0.0
Compound_683	COc1nc(OC)nc(n1)Cl	0.72	1.0
Compound_684	Cc1ccnc2c1[nH]c(=O)c1c(n2C2CC2)nccc1	0.01	0.0
Compound_685	CNC(CC1CCCC1)C	0.54	1.0
Compound_686	Clc1ccc(cc1Cl)C(Cl)(Cl)Cl	0.74	1.0
Compound_687	Nc1ncc(cc1OC(c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1	0.72	1.0
Compound_688	CCOC(=O)CN=C(c1ccccc1)c1ccccc1	0.18	0.0
Compound_689	Brc1[nH]c(cc1Br)C(=O)c1ccccc1	0.99	1.0
Compound_690	CCOC(=O)C(c1ccccc1)SP(=S)(OC)OC	0.98	1.0
Compound_691	CC=C(C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)C	0.09	0.0
Compound_692	C=CCCCCCCCCC(=O)Cl	0.99	1.0
Compound_693	C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=O)NC(=O)C1)O	0.04	0.0
Compound_694	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cno3	0.08	0.0
Compound_695	N#Cc1cc(ccc1N=Nc1ccc(cc1)N(CCC(=O)OCCN1C(=O)c2c(C1=O)cccc2)C)N(=O)=O	0.07	0.0
Compound_696	CCNc1cc(cc(c1O)Cl)N(=O)=O	0.45	0.0
Compound_697	N#CCC#N	0.83	1.0
Compound_698	ClC(=O)C(Cl)(C)C	0.96	1.0
Compound_699	COC(CNC(=O)C=C)OC	0.33	0.0
Compound_700	N#CC(=NOCC#N)c1ccccc1	0.26	0.0
Compound_701	CNC(=O)OCc1cccc(n1)COC(=O)NC	0.01	0.0
Compound_702	CC(OC(=O)C(=C)C)CCOC(=O)C(=C)C	0.48	0.0
Compound_703	COC1CC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CC(C3C2=CC(=O)OC2)OC(=O)C)C)C)OC(C1O)C	0.14	0.0
Compound_704	OC(=O)C1CCC(CC1)C(=O)O	0.34	0.0
Compound_705	COc1c(N2CCNC(C2)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_706	CC(N(Sc1nc2c(s1)cccc2)Sc1nc2c(s1)cccc2)(C)C	0.8	1.0
Compound_707	CCC(C(=O)N)(CC=C)CC	0.34	0.0
Compound_708	CC1CC(OC(=O)C(c2ccccc2)O)CC(C1)(C)C	0.03	0.0
Compound_709	CC#CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C	0.01	0.0
Compound_710	O=CC(=CC=CC=C(C=O)C)C	0.93	1.0
Compound_711	NC(=O)NNc1ccccc1	0.59	1.0
Compound_712	CCNP(=S)(OC(=CC(=O)OC(C)C)C)OC	0.88	1.0
Compound_713	CCCCCCCCCCCCSC	0.97	1.0
Compound_714	COC(=O)C(c1ccc(cc1)Br)(C)C	0.98	1.0
Compound_715	OCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.07	0.0
Compound_716	O=C1Cc2c(N1c1c(Cl)cccc1Cl)cccc2	0.88	1.0
Compound_717	Cc1ccc(cc1)c1nc2c([nH]1)cccc2	0.7	1.0
Compound_718	CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC	0.01	0.0
Compound_719	BrCc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1	0.69	1.0
Compound_720	CSC	0.77	1.0
Compound_721	OC1CCC2(C(C1(C)C)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C)C)C	0.37	0.0
Compound_722	CN(c1ccc(cc1)c1nc2c([nH]1)cccc2)C	0.36	0.0
Compound_723	CCCCCCCCC=CCCCCCCCCCCCC(=O)O	0.6	1.0
Compound_724	COc1ccc2c3c1OC1C43CCN(C(C2)C4CC=C1OC(=O)C)C	0.07	0.0
Compound_725	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	0.26	0.0
Compound_726	CCCCC(COC(=O)COc1ccc(cc1C)Cl)CC	0.95	1.0
Compound_727	CCCCN(C(=S)SCSC(=S)N(CCCC)CCCC)CCCC	0.96	1.0
Compound_728	CC(CN(C(=O)c1ccccc1)CC(O)C)O	0.11	0.0
Compound_729	CC(CCOCCC(C)C)C	0.91	1.0
Compound_730	OC(=O)CN(C(C(=O)O)COCc1ccccc1)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_731	O=C1NC(=O)C(N1)(C)C	0.15	0.0
Compound_732	COc1cc(C#N)ccc1C=O	0.92	1.0
Compound_733	ClCCOCOCCCl	0.99	1.0
Compound_734	CCCCCCCCCCCCCCOS(=O)(=O)O	0.42	0.0
Compound_735	CCC(=O)CC	0.93	1.0
Compound_736	Cc1cc2nc3ccc(=[N+](C)C)cc3n(c2cc1O)c1ccccc1	0.05	0.0
Compound_737	CCOC=O	0.99	1.0
Compound_738	O=C1NOCC1(C)C	0.17	0.0
Compound_739	ClC=C(C(=C(Cl)Cl)Cl)Cl	0.97	1.0
Compound_740	NC(=S)NCC=C	0.52	1.0
Compound_741	CCCC(c1ccc(cc1)O)C	0.97	1.0
Compound_742	c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2	0.68	1.0
Compound_743	CCCC(=O)Nc1ccc(c(c1)C(=O)C)O	0.4	0.0
Compound_744	OC(=O)c1cc(=O)c2c([nH]1)c(=O)cc1c2nc2ccccc2o1	0.33	0.0
Compound_745	CCCCN(C)C	0.4	0.0
Compound_746	OC(=O)C(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.92	1.0
Compound_747	Cc1ccc2c(n1)c1nc(C)ccc1cc2	0.92	1.0
Compound_748	CCOC(=O)C(C(=O)OCC)(CC=C)CC=C	0.85	1.0
Compound_749	O1CC1	0.97	1.0
Compound_750	CC(CC(C1(CCC1)c1ccc(cc1)Cl)N(C)C)C	0.04	0.0
Compound_751	CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)(Cl)Cl)OC(C)C)C	0.91	1.0
Compound_752	OC(c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F)C1CCCCN1	0.01	0.0
Compound_753	O=C(Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)NC1CCCCC1)NC1CCCCC1	0.62	1.0
Compound_754	Oc1cccc2c1C(=O)c1c(C2)cccc1O	0.96	1.0
Compound_755	OC1CC2CCC(C1)N2	0.03	0.0
Compound_756	CCCCCN	0.64	1.0
Compound_757	NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C	0.03	0.0
Compound_758	CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCC	0.6	1.0
Compound_759	O=C(c1ccccc1C(=O)O)c1ccc(cc1)c1ccccc1	0.7	1.0
Compound_760	CC(C(c1ccccc1)(c1ccccc1)O)N1CCCCC1	0.03	0.0
Compound_761	C#CC(C)(C)C	0.98	1.0
Compound_762	CCC1(CO)COCOC1	0.83	1.0
Compound_763	Clc1cc(N)c(c(c1)N(=O)=O)O	0.83	1.0
Compound_764	CCN1CN(CC)CN(C1)CC	0.26	0.0
Compound_765	CCC(CO)(CO)CO	0.53	1.0
Compound_766	OCCNCCO	0.88	1.0
Compound_767	CCN(CC(COC(=O)c1ccc(cc1)N)(C)C)CC	0.07	0.0
Compound_768	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.01	0.0
Compound_769	O=N(=O)c1c(C)c(N(=O)=O)c(c(c1C(C)(C)C)N(=O)=O)C	0.98	1.0
Compound_770	O=CC(=Cc1ccccc1)C	0.99	1.0
Compound_771	CCOc1ccc(cc1)Cc1cc(ccc1Cl)C1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.7	1.0
Compound_772	C=CC(=O)OCCOc1c(Br)cc(cc1Br)Br	0.98	1.0
Compound_773	Clc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)O	1.0	1.0
Compound_774	C=CC(=O)NC(CS(=O)(=O)O)(C)C	0.17	0.0
Compound_775	Clc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl	0.98	1.0
Compound_776	C1CCC23C(CC1)(C3)CC2	0.68	1.0
Compound_777	CC(C#N)CC	0.98	1.0
Compound_778	Cc1ccc(c(c1)Cl)N	0.99	1.0
Compound_779	O=C1c2ccccc2C(=O)c2c1c(Nc1c(C)c(N)c(c(c1C)S(=O)(=O)O)C)cc(c2N)S(=O)(=O)O	0.87	1.0
Compound_780	Clc1ccc(c(c1)Cl)CON=C(c1ccc(cc1Cl)Cl)Cn1cncc1	0.05	0.0
Compound_781	CC1CCCCN1CCCOC(=O)c1ccc(cc1)OC1CCCCC1	0.02	0.0
Compound_782	CNS(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1C	0.34	0.0
Compound_783	CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.27	0.0
Compound_784	CCC1(C(=O)NC(c2ccc(cc2)Cl)C)C(C1(Cl)Cl)C	0.63	1.0
Compound_785	CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC	0.79	1.0
Compound_786	CC1CCCC(C1N)C	0.03	0.0
Compound_787	CC(COCCCOC(C)(C)C)O	0.56	1.0
Compound_788	O=c1c2ccc3c4c2c(c(=O)n1c1ccc(cc1)N=Nc1ccccc1)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)c1ccc(cc1)N=Nc1ccccc1	0.11	0.0
Compound_789	Cc1ccc(cc1)N(c1ccc2c(c1)C(C)(C)c1c2cccc1)c1ccc(cc1)C	0.98	1.0
Compound_790	NC(N1c2ccccc2C(c2c1cccc2)C1c2ccccc2N(c2c1cccc2)C(O)N)O	0.03	0.0
Compound_791	C=Cc1ccc(cc1)C=C	1.0	1.0
Compound_792	CC(C(C#N)(N)C)C	0.68	1.0
Compound_793	ClNS(=O)(=O)O	0.44	0.0
Compound_794	Cc1cc(cc(c1)C)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)c1cc(C)cc(c1)C	0.55	1.0
Compound_795	O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C	0.0	0.0
Compound_796	Brc1c(O)c(Br)c(c(c1Br)Br)Br	0.97	1.0
Compound_797	Oc1cccc2c1cccc2O	1.0	1.0
Compound_798	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)CC[C@]12C)F	0.08	0.0
Compound_799	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC=NC[C@H]2O	0.0	0.0
Compound_800	COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C	0.42	0.0
Compound_801	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(Cl)nc2N	0.01	0.0
Compound_802	C=CC(Cc1ccccc1)(C#N)C	0.94	1.0
Compound_803	O1CCN(CC1)SSc1nc2c(s1)cccc2	0.73	1.0
Compound_804	COc1ccc(cc1)NC(=O)CC(=O)C	0.38	0.0
Compound_805	CC(Cc1ccc(cc1)C(COC(=C)[C@H](c1ccccc1)OC(=O)C)C)C	0.76	1.0
Compound_806	Cc1ccc(cc1)NC(=O)Nc1ccc(c(c1)NC(=O)Nc1ccc(cc1)C)C	0.26	0.0
Compound_807	CC(=O)On1ccccc1=O	0.14	0.0
Compound_808	CC1C(C)(C)C2C(C1(C)C)c1ncncc1CC2	0.56	1.0
Compound_809	CNCCOC(c1ccccc1)c1ccccc1	0.21	0.0
Compound_810	OCCN(C(C(Cl)O)Cl)c1nc(Nc2ccc(cc2)C=Cc2cc[n+](cc2)C)nc(n1)Nc1ccc(cc1)C=Cc1cc[n+](cc1)C	0.14	0.0
Compound_811	CC(CC)COC(=O)C=C	0.99	1.0
Compound_812	CC(N(CP(=O)(O)O)CP(=O)(O)O)CN(CP(=O)(O)O)CP(=O)(O)O	0.32	0.0
Compound_813	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.03	0.0
Compound_814	CCCCCCCCCCCCCCCC=CC=O	0.97	1.0
Compound_815	O=C1OCCCC2=C1C(C)(C)C(C2(C)C)C	0.42	0.0
Compound_816	COc1ccc(cc1OCCCN1CCN(CC1)C)N(=O)=O	0.02	0.0
Compound_817	CCCC=CCCCCCCCO	0.93	1.0
Compound_818	Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O	0.78	1.0
Compound_819	ClC1=C(Cl)C(=O)C(=O)C(=C1Cl)Cl	0.38	0.0
Compound_820	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N)CC(=O)O)C	0.01	0.0
Compound_821	FC(Cl)(Cl)Cl	0.74	1.0
Compound_822	CCCCC(CNS(=O)(=O)c1ccc(cc1)NN=C1C(=O)N(CCCC)C(=O)C(=C1C)C#N)CC	0.04	0.0
Compound_823	O=C(OC(C)(C)C)NC(C(C)(C)C)C(=O)O	0.2	0.0
Compound_824	CCCCCCCCNCCCCCCCC	0.98	1.0
Compound_825	O=N(=O)c1cc2c(=O)nc[nH]c2cc1Cl	0.23	0.0
Compound_826	COC(=O)C1CCC(CC1)C(=O)OC	0.7	1.0
Compound_827	COCCc1ccccc1	0.97	1.0
Compound_828	Nc1ccc(cc1)N(=O)=O	0.96	1.0
Compound_829	FN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	0.96	1.0
Compound_830	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C#N)C(=O)OCC)C(O)(C)C	0.14	0.0
Compound_831	Nc1ccc(cc1)S(=O)(=O)N(c1noc(c1)C)C(=O)C	0.05	0.0
Compound_832	CCC12COP(=O)(OC1)OC2	0.93	1.0
Compound_833	NCC(=O)N=C1C=CC=C(C1C)c1cccc(c1)C1(C=CC(=NC(=O)CN)C(=C1C)NC(=O)O)NC(=O)O	0.03	0.0
Compound_834	O=C(c1ccccc1O)OCc1ccccc1	0.98	1.0
Compound_835	CCCCCCCCCCCCCCCCCC[N+](C)(C)C	0.77	1.0
Compound_836	COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)N)Cl	0.02	0.0
Compound_837	CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C	0.7	1.0
Compound_838	O=N(=O)c1cccc(c1C)N	0.94	1.0
Compound_839	Brc1cc(cc(c1O)Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)O	0.95	1.0
Compound_840	CC(C=NCC1(C)CC(N=CC(C)C)CC(C1)(C)C)C	0.5	0.0
Compound_841	O=N(=O)c1cc(Br)c(c(c1)Br)O	0.93	1.0
Compound_842	CCOC(=O)[N-]C1[O+]NN(C1)N1CCOCC1	0.1	0.0
Compound_843	CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F	0.83	1.0
Compound_844	CC(C=O)CC	0.98	1.0
Compound_845	COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.06	0.0
Compound_846	C=COCCCCOC=C	0.96	1.0
Compound_847	O=CN(C)C	0.07	0.0
Compound_848	FCSC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1(C2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.25	0.0
Compound_849	C=CC(=O)Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OC(=O)C=C)(C)C	0.97	1.0
Compound_850	Oc1c(cc(cc1C(c1ccccc1)(C)C)C(CC(C)(C)C)(C)C)n1nc2c(n1)cccc2	0.89	1.0
Compound_851	C=CC(CCC=C(C)C)(O)C	0.21	0.0
Compound_852	OC(=O)Cc1c(Cl)n(c2c1cccc2)c1ccccc1	0.3	0.0
Compound_853	O=C=Nc1ccc(c(c1)N=C=O)C	0.34	0.0
Compound_854	CC1=CC2C(C1)C1CC2C(=C1)C	0.94	1.0
Compound_855	OC(=O)CCCCCCCCCc1ccccc1	0.1	0.0
Compound_856	C=CCCc1ccccc1	0.98	1.0
Compound_857	O=C1CCCCO1	0.94	1.0
Compound_858	CCc1cc(C)cc(c1Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1c(CC)cc(cc1CC)C)CC	0.7	1.0
Compound_859	N#Cc1ccc(cc1Cl)c1ccn[nH]1	0.89	1.0
Compound_860	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)COC(=O)CC	0.5	0.0
Compound_861	COc1ccc(cc1NC(=O)CC(=O)C)S(=O)(=O)O	0.56	1.0
Compound_862	CN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_863	CC(=O)OC1=CCC2C1(C)CCC1C2CCC2C1(C)CC=CC2	0.76	1.0
Compound_864	OC[C@H]1O[C@H]([S-])[C@@H]([C@H]([C@@H]1O)O)O	0.3	0.0
Compound_865	CN(S(=O)(=O)Cl)C	0.94	1.0
Compound_866	Cc1ccc(cc1)C(C)C	0.99	1.0
Compound_867	O=c1[nH]c(=O)[nH]c(n1)C(=O)O	0.01	0.0
Compound_868	Brc1cc(Br)c2c3c1ccc1c3c(c(c2O)O)c(cc1Br)Br	0.99	1.0
Compound_869	COC(=O)c1ccc(cc1N(=O)=O)C(=O)O	0.69	1.0
Compound_870	CCCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC	0.8	1.0
Compound_871	Clc1ccc(c(c1c1c(Cl)ccc(c1Cl)Cl)Cl)Cl	1.0	1.0
Compound_872	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	0.21	0.0
Compound_873	Clc1ncccc1C(F)(F)F	0.85	1.0
Compound_874	CCC(c1cc(ccc1OCCCNC(=O)c1cc(cc(c1)S(=O)O)C(=O)NCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C)C(CC)(C)C)(C)C	0.19	0.0
Compound_875	CC(CCCC(CCCC(C)C)C)CCCC(=CCC1=C(C)C(=O)c2c(C1=O)cccc2)C	0.04	0.0
Compound_876	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)C	0.31	0.0
Compound_877	COc1cc(C=C)ccc1O	0.44	0.0
Compound_878	CCC[N+](CCC)(CCC)CCC	0.74	1.0
Compound_879	CCOP(=S)(SCCl)OCC	0.98	1.0
Compound_880	BrC1CCC=CCCC(C(CCC1Br)Br)Br	0.99	1.0
Compound_881	O=N(=O)c1ccccc1S(=O)(=O)O	0.72	1.0
Compound_882	CC(C(=O)NCC(=O)O)S	0.02	0.0
Compound_883	CCOP(c1ccccc1)OCC	0.99	1.0
Compound_884	CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC	0.04	0.0
Compound_885	CCCCCCCCC=CCCCCCCCCNCCCN	0.65	1.0
Compound_886	COC(=O)c1cc(cc(c1)N(=O)=O)C(=O)OC	0.95	1.0
Compound_887	COC(=O)c1cc(cc(c1)N(=O)=O)C(=O)O	0.9	1.0
Compound_888	O=CNC[C@@H]([C@H]([C@@H](C(=O)CO)O)O)O	0.06	0.0
Compound_889	NCCNCc1ccc(nc1)Cl	0.06	0.0
Compound_890	Cc1ccc2c(c1C)cccc2	0.99	1.0
Compound_891	BrC=C(c1ccc(cc1Cl)Cl)OP(=O)(OC)OC	0.25	0.0
Compound_892	CCSCC	0.97	1.0
Compound_893	CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C	0.95	1.0
Compound_894	O=Cc1ccccn1	0.82	1.0
Compound_895	Ic1ccc(c(c1)C(=O)O)Cl	0.93	1.0
Compound_896	Oc1ccc(cc1)C1(c2ccc(cc2)O)C(=O)Nc2c1cccc2	0.9	1.0
Compound_897	ON=C(c1cccc2c1cccc2)C	0.62	1.0
Compound_898	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=C(C2=CC(=O)C=C[C@]12C)Cl	0.26	0.0
Compound_899	OC1C=C2CC(CCC2(C2C1C1C3CC3C(=O)C1(CC2)C)C)OC(=O)C(C)(C)C	0.27	0.0
Compound_900	CC(c1ccccc1)O	0.52	1.0
Compound_901	OCCN1CCCC1=O	0.25	0.0
Compound_902	CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC	0.26	0.0
Compound_903	CCN(c1cc(C)nc2n1ncn2)CC	0.0	0.0
Compound_904	COC(OC)(C)C	0.86	1.0
Compound_905	Clc1ccc(c(c1Cl)Cl)c1ccccc1	1.0	1.0
Compound_906	COC(=O)c1ccccc1S(=O)(=O)N	0.12	0.0
Compound_907	Oc1ccc(cc1)C(c1ccccc1)c1ccccc1	0.96	1.0
Compound_908	O=C(C1CC1)Nc1ccc(cc1C(=O)c1ccccc1)Cl	0.58	1.0
Compound_909	CC(c1cccc(c1N)C(C)C)C	0.99	1.0
Compound_910	Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCNCC1	0.01	0.0
Compound_911	CCCCCCCCCCCCCCC1OC1	0.97	1.0
Compound_912	c1ccc(cc1)c1nc2c([nH]1)cccc2	0.76	1.0
Compound_913	CCCC(C)C	0.87	1.0
Compound_914	O=C1CCC(=O)N1OC(=O)c1ccc2c(n1)cccc2	0.08	0.0
Compound_915	CCC(=O)OC1C=CC2C1C(C)CCC2C	0.93	1.0
Compound_916	C=CC(=O)OCC[N+](C)(C)C	0.16	0.0
Compound_917	CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C	0.91	1.0
Compound_918	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC	0.02	0.0
Compound_919	ClSSCl	0.95	1.0
Compound_920	O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F	0.01	0.0
Compound_921	CN[C@H](CC1CCCCC1)C	0.35	0.0
Compound_922	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)Cl	0.92	1.0
Compound_923	BrCCCCCCCCCCCCCCc1nccc2c1cccc2	0.59	1.0
Compound_924	Clc1ccc(cc1)C(C(=O)C1C(=O)c2c(C1=O)cccc2)c1ccccc1	0.97	1.0
Compound_925	OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F)F	0.55	1.0
Compound_926	CCC(c1ccccc1)(C(=O)OC)C#N	0.97	1.0
Compound_927	CCCN(C(=O)SCC)CCC	0.98	1.0
Compound_928	Clc1cc(N(=O)=O)c(c(c1C)Cl)O	0.91	1.0
Compound_929	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F	0.08	0.0
Compound_930	CCCCCCCCCC(=O)O	0.74	1.0
Compound_931	CCc1ccc(cc1)N	0.98	1.0
Compound_932	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.03	0.0
Compound_933	O=c1cn[nH]c(=O)[nH]1	0.02	0.0
Compound_934	CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)O	0.09	0.0
Compound_935	CCC1(COC(=O)C=C)COCOC1	0.97	1.0
Compound_936	CCCCCCC=CC#CCCCCCCCC(=O)O	0.77	1.0
Compound_937	CN1c2ccccc2C(C1=C)(C)C	0.52	1.0
Compound_938	COCCOC(=O)CC(=O)C	0.75	1.0
Compound_939	COC(=O)C(C(N)(C)C)(C)C	0.54	1.0
Compound_940	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.59	1.0
Compound_941	CCCCCCCCCCCC(=O)N(CC(=O)OC(C)C)C	0.7	1.0
Compound_942	O=S1(=O)CCN(CN1)CN1CCS(=O)(=O)NC1	0.05	0.0
Compound_943	CCOc1ccccc1OCC	0.98	1.0
Compound_944	Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl	0.83	1.0
Compound_945	Brc1ccc(c(c1)Br)N	0.97	1.0
Compound_946	CC(CCO)N	0.15	0.0
Compound_947	c1ccc(cc1)CNc1ncnc2c1[nH]cn2	0.27	0.0
Compound_948	O=Cc1cc(OC)c(c(c1)N(=O)=O)O	0.92	1.0
Compound_949	OC(CN1C(=O)c2c(C1=O)cccc2)CNc1ccc(cc1)N1CCOCC1=O	0.01	0.0
Compound_950	Brc1cc(Br)c(c(c1)Br)N	0.97	1.0
Compound_951	CCC(C(=O)NC(=O)NC(=O)C)(CC)Br	0.24	0.0
Compound_952	CCOC(=O)n1ccn(c1=S)C	0.05	0.0
Compound_953	CCCCCCCCCCCC=O	0.96	1.0
Compound_954	CC(CN(S(=O)(=O)c1ccc(cc1)N(=O)=O)C[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)C	0.04	0.0
Compound_955	O=C1OC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)C(=O)OC1=O	0.77	1.0
Compound_956	N#Cc1ccc(cc1)Nc1nccc(n1)Cl	0.89	1.0
Compound_957	O=C(c1ccc(cc1)N(=O)=O)N1CCCCC1	0.17	0.0
Compound_958	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1nc(nc(n1)c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.08	0.0
Compound_959	CCCCCCCCCCCCOCCOCCOS(=O)(=O)O	0.59	1.0
Compound_960	OC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)ON1C(=O)CCC1=O	0.04	0.0
Compound_961	Clc1ncc(cc1Cl)C(F)(F)F	0.91	1.0
Compound_962	CCOC(=O)CC(S)C	0.99	1.0
Compound_963	CC(OC(=O)Cl)CC	0.94	1.0
Compound_964	CCC(CCCC(CCCC(C)C)C)C	0.99	1.0
Compound_965	Clc1cccc2c1cccc2	1.0	1.0
Compound_966	OCCC1CCC2CC1C2(C)C	0.26	0.0
Compound_967	NC(=O)c1ccc(c(c1)N)Cl	0.74	1.0
Compound_968	COC(=O)c1cccc(c1)C(F)(F)F	0.94	1.0
Compound_969	CN1C2CCC1C(=CC2)C(=O)O	0.02	0.0
Compound_970	OC1CCC2=C(C1)C(C)(C)C(C2(C)C)C	0.08	0.0
Compound_971	CCOCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.07	0.0
Compound_972	O=C(Nc1ccc(c(c1)F)Br)OCc1ccccc1	0.89	1.0
Compound_973	CCCCOCC1CO1	0.95	1.0
Compound_974	CCOC(=O)C(C(=O)O)Cc1cccs1	0.4	0.0
Compound_975	CCc1c(Br)cc(c(c1Br)Br)Br	0.98	1.0
Compound_976	CC(CSCCCCCCCCC(C)(C)C)O	0.51	1.0
Compound_977	CN(CCCCCCN(C)C)C	0.31	0.0
Compound_978	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O	0.27	0.0
Compound_979	Clc1cc(cc(c1Cl)Cl)c1cc(Cl)c(c(c1)Cl)Cl	1.0	1.0
Compound_980	CCOC(=O)C(c1ccccc1)(c1ccccc1)Cl	0.95	1.0
Compound_981	O=c1[nH]c(=O)c2c(n1C)nc[nH]2	0.01	0.0
Compound_982	CC(OC(=O)C)C	0.92	1.0
Compound_983	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.92	1.0
Compound_984	Cc1c(C)cc(cc1C)C(C)(C)C	0.98	1.0
Compound_985	CNC(Cc1ccccc1)(C)C	0.6	1.0
Compound_986	Brc1cc(Cc2cc(Br)c(c(c2)Br)O)cc(c1O)Br	0.99	1.0
Compound_987	Clc1ccc(cc1)OC(C(=O)OCCOC(=O)c1cccnc1)(C)C	0.58	1.0
Compound_988	CCC(c1cc(cc(c1OC(=O)OC(C)C)N(=O)=O)N(=O)=O)C	0.93	1.0
Compound_989	CCC1(C)Nc2cccc3c2c(N1)ccc3	0.18	0.0
Compound_990	OC(=O)CSCC(=O)O	0.12	0.0
Compound_991	CCOP(c1ccccc1)c1ccccc1	0.99	1.0
Compound_992	CC(=CCN1C(=O)CCC1=O)CCC=C(C)C	0.35	0.0
Compound_993	CC(CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C)C	0.98	1.0
Compound_994	CN(CCN(c1ccccn1)Cc1cscc1)C	0.01	0.0
Compound_995	CC(=O)Nc1cc(N)ccc1N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.61	1.0
Compound_996	CC(=O)OC1CCC(CC1)C(C)(C)C	0.37	0.0
Compound_997	Clc1cc(Cl)c(cc1c1ccc(c(c1Cl)Cl)Cl)Cl	1.0	1.0
Compound_998	Cc1c(cccc1N(=O)=O)N(=O)=O	0.99	1.0
Compound_999	OC1C(O)C(=C(C(=C1Cl)Cl)Cl)Cl	0.47	0.0
Compound_1000	O=C1C(CC2C1(C)CCC1C2CCC2C1(C)CC1OC1C2)N1CCCC1	0.04	0.0