Index	SMILES	Probability	Label
Compound_1	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCC(C1)C1CC2(C(C1(Cl)C1(C2(O1)Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl	0.66	1.0
Compound_2	C=CCC1(C(C)C)C(=O)NC(=O)N(C1=O)C	0.12	0.0
Compound_3	COC(=O)C1C(=CCCC1(C)C)C	0.54	1.0
Compound_4	COc1cccc2c1OCC2=O	0.93	1.0
Compound_5	CCC(c1cccc(c1)OC(=O)NC)CC	0.93	1.0
Compound_6	Nc1ccc(c(n1)N)N=Nc1ccccc1	0.04	0.0
Compound_7	Clc1cnc(c(c1)F)F	0.94	1.0
Compound_8	O=C(c1ccc(cc1)C)CC(=O)C(F)(F)F	0.87	1.0
Compound_9	C=CCc1ccccc1OCC(COc1cccc(c1)OCC(COc1ccccc1CC=C)O)O	0.85	1.0
Compound_10	N[C@H](C(=O)N)C(C)C	0.31	0.0
Compound_11	OC(=O)CCCCC(=O)O	0.23	0.0
Compound_12	COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)C2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2	0.4	0.0
Compound_13	Nc1cc(Cl)c(c(c1)Cl)NC1=NCCN1	0.0	0.0
Compound_14	CCOc1nc(F)cc2n1c(=S)[nH]n2	0.07	0.0
Compound_15	CC[C@H](c1cccc(c1O)[C@H](CC)C)C	0.84	1.0
Compound_16	CN(CCOCCN(C)C)C	0.61	1.0
Compound_17	OS(=O)(=O)SCCCCCCSS(=O)(=O)O	0.15	0.0
Compound_18	O=C(C(C)C)OOC(C)(C)C	0.86	1.0
Compound_19	CN(C(=O)CCl)OC	0.83	1.0
Compound_20	BrC[C@]1(OC[C@H](O1)COS(=O)(=O)C)c1ccc(cc1Cl)Cl	0.89	1.0
Compound_21	O=C1OC(=O)C2C1CCCC2	0.84	1.0
Compound_22	CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC	0.19	0.0
Compound_23	OCc1onc(c1)NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.05	0.0
Compound_24	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC1OC31C2CCC1=CC(=O)C=CC31C	0.3	0.0
Compound_25	N#Cc1ccccc1OCC(CNC(C)(C)C)O	0.0	0.0
Compound_26	O=C1CCCC2=C1C(C)(C)C(C2(C)C)C	0.98	1.0
Compound_27	COc1ccc(cc1)CC(N)C	0.37	0.0
Compound_28	CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1C#N)CCCC2	0.01	0.0
Compound_29	CCCCCCCCCCCC(=O)NCCO	0.74	1.0
Compound_30	CC(CCCC(O)(C)C)N	0.01	0.0
Compound_31	OCCc1ccccn1	0.16	0.0
Compound_32	Oc1cccc2c1cccc2	1.0	1.0
Compound_33	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C	0.81	1.0
Compound_34	ClCC(=C)Cl	0.99	1.0
Compound_35	O=Cc1ccccc1C(F)(F)F	0.89	1.0
Compound_36	CCOC(=O)C1=C(C)C=CCC1(C)C	0.81	1.0
Compound_37	CCN([C@H]1C[C@H](C)S(=O)(=O)c2c1ccs2)C(=O)C	0.23	0.0
Compound_38	OC(=O)c1cccc2c1c(ccc2)c1cccc2c1c(ccc2)C(=O)O	0.86	1.0
Compound_39	O=C1OC(CN1c1ccc(cc1)N1CCOCC1=O)CNC(=O)c1ccc(s1)Cl	0.03	0.0
Compound_40	N#CC[C@H](C[N+](C)(C)C)O	0.01	0.0
Compound_41	CC1CC=CCCCCCCCCC(=O)OC1	0.98	1.0
Compound_42	O=CC1c2ccccc2N(c2c1cccc2)C(=O)N	0.06	0.0
Compound_43	Cc1cc(c(c(c1CC1=NCCN1)C)O)C(C)(C)C	0.0	0.0
Compound_44	O=C(C(C)(C)C)OCOP(=O)(OCOC(=O)C(C)(C)C)COCCn1cnc2c1ncnc2N	0.01	0.0
Compound_45	CC(OCCOC(=O)C)C	0.69	1.0
Compound_46	COC(=O)c1ccc2c(c1)C(C)(C)C(=C)N2C	0.5	0.0
Compound_47	OS(=O)(=O)c1cc2C=C(C(=NNc3ccc(cc3)N=Nc3ccc(cc3N)N)C(=O)c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)N)S(=O)(=O)O	0.58	1.0
Compound_48	OCNC=O	0.83	1.0
Compound_49	OC(=O)c1c[nH]c2c(c1=O)cccc2	0.5	0.0
Compound_50	FC(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F	0.74	1.0
Compound_51	CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC	0.93	1.0
Compound_52	Clc1cc2Oc3cc(Cl)c(cc3Oc2c(c1)Cl)Cl	1.0	1.0
Compound_53	OC(=O)C(c1ccccc1O)NCCNC(c1ccccc1O)C(=O)O	0.0	0.0
Compound_54	O=COCCOCCOC=O	0.94	1.0
Compound_55	CC(CN1CCOCC1)(C=NCC1(C)CC(N=CC(CN2CCOCC2)(C)C)CC(C1)(C)C)C	0.05	0.0
Compound_56	CCCCNCC	0.89	1.0
Compound_57	OCCN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2	0.01	0.0
Compound_58	OP(=O)(Oc1ccccc1)Oc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1	0.58	1.0
Compound_59	CC(N)(C)C	0.83	1.0
Compound_60	CCON	0.89	1.0
Compound_61	CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)N1C(=O)OC(C1=O)(C)C)OC(C)C	0.2	0.0
Compound_62	CCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)C=O	0.89	1.0
Compound_63	NCCCNCCCN	0.21	0.0
Compound_64	NC(=O)c1cccnc1	0.77	1.0
Compound_65	Cc1cc(Oc2cc(C)cc(c2)S(=O)(=O)O)cc(c1)S(=O)(=O)O	0.32	0.0
Compound_66	CCC(=O)OC(=O)CC	0.8	1.0
Compound_67	SCCC(C(C(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_68	CC1=CC1	0.83	1.0
Compound_69	CCCCCCCCCCCCCCCCCCCN	0.8	1.0
Compound_70	Clc1ccc(c(n1)C(=O)O)Cl	0.77	1.0
Compound_71	CCCCCOc1ccc(cc1)c1onc(c1)c1ccc(cc1)C(=O)NC1CC(O)C(O)NC(=O)C2C(O)C(CN2C(=O)C(NC(=O)C(NC(=O)C2N(C(=O)C(NC1=O)C(O)C)CC(C2)O)C(C(c1ccc(c(c1)OS(=O)(=O)O)O)O)O)C(CC(=O)N)O)C	0.18	0.0
Compound_72	CN1CCc2c(C1O)cc1c(c2)OCO1	0.3	0.0
Compound_73	CCC=CCCCCCCCCOC(=O)C	0.97	1.0
Compound_74	O=C(NS(=O)(=O)c1ccc(cc1)N)C=C(C)C	0.28	0.0
Compound_75	CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl	0.01	0.0
Compound_76	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC	0.62	1.0
Compound_77	N#C[C@@]1(O)CCC2[C@]1(C)CC=C1C2CCC2=CC(=O)CC[C@]12C	0.08	0.0
Compound_78	COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC	0.33	0.0
Compound_79	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	1.0	1.0
Compound_80	CC(=O)CC(=O)OCCOC(=O)C(=C)C	0.63	1.0
Compound_81	OCC(=O)NCCCOc1cccc(c1)CN1CCCCC1	0.01	0.0
Compound_82	OCC=C(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C	0.25	0.0
Compound_83	CCS	0.98	1.0
Compound_84	c1ccc(cc1)C=C(c1ccccc1)c1ccccc1	0.95	1.0
Compound_85	O=C1CCCCCCCCCCC1	0.99	1.0
Compound_86	CCC(=CCCC(=O)C)C	0.26	0.0
Compound_87	CCCCCCCCCCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_88	Oc1ccc2c(c1c1c(O)ccc3c1cccc3)cccc2	1.0	1.0
Compound_89	O=C1N(C[C@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2	0.01	0.0
Compound_90	O=c1c2cc3[nH]c4ccc(cc4c(=O)c3cc2[nH]c2c1cc(cc2)S(=O)(=O)Cl)S(=O)(=O)Cl	0.93	1.0
Compound_91	COc1ccc(cc1)N=Nc1ccccc1	0.9	1.0
Compound_92	COC(=O)C=CC(=O)O	0.06	0.0
Compound_93	ClC(=O)c1ccccc1F	0.96	1.0
Compound_94	O=C(OC1CC(C)(C)NC(C1)(C)C)CCC(=O)OC1CC(C)(C)NC(C1)(C)C	0.03	0.0
Compound_95	c1ccc(cn1)c1n[nH]nn1	0.88	1.0
Compound_96	NC[C@H]1C[C@@]1(c1ccccc1)C(=O)N(CC)CC	0.01	0.0
Compound_97	OC(=O)CCCCC1SCC2C1NC(=O)N2	0.02	0.0
Compound_98	OC1CCC(C2C1=CC(C)C(C2)(C)C(=O)C)(C)C	0.09	0.0
Compound_99	OCOCC12COCN2COC1	0.22	0.0
Compound_100	O=C1CCC2(C(=C1)CCC1C2C(O)CC2(C1CCC2C(=O)C)C)C	0.21	0.0
Compound_101	CN(CC(=O)c1cccc(c1)O)Cc1ccccc1	0.03	0.0
Compound_102	Cc1ccc(cc1)OC(=O)c1ccc(cc1)Cl	0.98	1.0
Compound_103	O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1	0.0	0.0
Compound_104	C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@@H]3CC[C@H](C2)N3C)[C@@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3	0.01	0.0
Compound_105	O=C(C(F)(F)F)N1CC2CC(C1)c1c2cc(c(c1)N(=O)=O)N(=O)=O	0.04	0.0
Compound_106	Clc1ccc(c(c1)Cl)C(Cn1ccnc1)OCc1csc2c1cccc2Cl	0.13	0.0
Compound_107	C=Cc1ccc(cc1)O	0.97	1.0
Compound_108	CC(Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O)C	0.92	1.0
Compound_109	Oc1ccc(cc1)C(=O)O	0.89	1.0
Compound_110	Oc1ccc(cc1)c1ccc(cc1Cl)O	1.0	1.0
Compound_111	CC1(C)COB(OC1)B1OCC(CO1)(C)C	0.91	1.0
Compound_112	CCC[C@@H]1CCC(CC1)c1ccc(cc1)C(=O)C	0.88	1.0
Compound_113	Cc1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccc(cc1)C	0.18	0.0
Compound_114	CCC(=O)O[C@@]1(CC[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)C)C(=O)COC(=O)C	0.19	0.0
Compound_115	N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1	0.78	1.0
Compound_116	ICCC(C(C(F)(F)F)(F)F)(F)F	0.96	1.0
Compound_117	CCCP(=O)(O)O	0.42	0.0
Compound_118	C=CCOC(=O)N1CC(CC1C(=O)N(C)C)SC(=O)c1ccccc1	0.3	0.0
Compound_119	OC(=O)P(=O)(O)O	0.06	0.0
Compound_120	OS(=O)(=O)CCCCS(=O)(=O)O	0.11	0.0
Compound_121	CN([C@@H]1C(=O)C(=C(O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=C1C2=O)O)O)O)C	0.1	0.0
Compound_122	O=C1NC(=O)C(=c2[nH]c(=C3C(=O)NC(=O)NC3=O)c3c2cccc3)C(=O)N1	0.06	0.0
Compound_123	CC(c1c(N(=O)=O)c(cc(c1N(=O)=O)C(C)C)C(C)C)C	0.96	1.0
Compound_124	CCOc1cc2ncc(c(c2cc1NC(=O)C)Cl)C#N	0.16	0.0
Compound_125	COCC(OCC(OC)C)C	0.72	1.0
Compound_126	Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N	0.89	1.0
Compound_127	OCc1cccc(n1)C=Cc1ccc(o1)N(=O)=O	0.21	0.0
Compound_128	CC(=O)C1CC=C(C1(C)C)C	0.67	1.0
Compound_129	CNC(=O)Oc1cccc(c1)C	0.91	1.0
Compound_130	OC(=O)[C@@H](c1ccc(cc1)O)N	0.04	0.0
Compound_131	C=C(c1ccc(c(c1)Cl)C)CC(Cl)(Cl)Cl	0.8	1.0
Compound_132	Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl	1.0	1.0
Compound_133	OC1CCC(CC1)NCc1cc(Br)cc(c1N)Br	0.02	0.0
Compound_134	O=C(C(C1=CCC=CC1)N)NC1C(=O)N2C1SCC(=C2C(=O)O)C	0.0	0.0
Compound_135	OC(=O)CCCCCCCCOC(=O)C=C(C[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)C[C@@H]1O[C@H]1[C@H]([C@@H](O)C)C)C	0.24	0.0
Compound_136	O=C1CN2C3CC1CC2CC(C3)OC(=O)c1c[nH]c2c1cccc2	0.02	0.0
Compound_137	O=C(c1ccccc1)C1CCCCC1	0.92	1.0
Compound_138	FC(OC(C(Cl)F)(F)F)F	0.31	0.0
Compound_139	COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C	0.97	1.0
Compound_140	O=C(Nc1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O	0.83	1.0
Compound_141	OCCC(CCCC(C)C)C	0.91	1.0
Compound_142	O=C(c1ccc(cc1)O)Oc1ccc(cc1)OC(=O)c1ccc(cc1)O	0.98	1.0
Compound_143	CCCCCC(C=CC1C(O)CC(C1CC=CCCCC(=O)O)O)O	0.29	0.0
Compound_144	O=Cc1cccs1	0.94	1.0
Compound_145	CC(NCCNC(C)(C)C)(C)C	0.06	0.0
Compound_146	C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C1SCC(O1)n1cc(F)c(nc1=O)N)C(C)C	0.01	0.0
Compound_147	Cc1c(Br)c(Br)c(c(c1Br)Br)C	0.98	1.0
Compound_148	CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=O)C(=C1O)O)O	0.62	1.0
Compound_149	C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C	0.03	0.0
Compound_150	CC(OC(=O)C=CC(=O)OC(CC(C)C)C)CC(C)C	0.38	0.0
Compound_151	OCC1CN2CCN1CC2	0.12	0.0
Compound_152	NC1=NCC2N1c1ccccc1Cc1c2cccc1	0.0	0.0
Compound_153	CCCCCCCCCCCCCCCCCCCCCC(=O)O	0.91	1.0
Compound_154	OCc1c[nH]c2c1cccc2	0.43	0.0
Compound_155	COc1cc(cc(c1OC)OC)C(=O)N1CCOCC1	0.52	1.0
Compound_156	CCC(=O)c1cccc(c1)Cl	0.89	1.0
Compound_157	NCCCNCCCOCCCCCCCC(CC(C)C)C	0.31	0.0
Compound_158	CCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC	0.88	1.0
Compound_159	Clc1ccc(cc1)C(C(Cl)(Cl)Cl)(c1ccccc1Cl)O	0.97	1.0
Compound_160	ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl	0.95	1.0
Compound_161	O=S1CCON=C1c1cc2c(s1)cccc2	0.45	0.0
Compound_162	CC(CC(O)C)C	0.57	1.0
Compound_163	CSCC[C@H](C(=O)O)NC(=O)C	0.03	0.0
Compound_164	OCCC=C	0.9	1.0
Compound_165	Nc1cccc(c1)n1nnnc1[S-]	0.85	1.0
Compound_166	CC(c1ccc(c(c1C(c1ccccc1)C)C(c1ccccc1)C)O)c1ccccc1	0.99	1.0
Compound_167	CC(NC(=O)c1ccc(cc1)N(=O)=O)CNC(=O)c1ccc(cc1)N(=O)=O	0.06	0.0
Compound_168	CC(=O)OC(C)(C)C	0.93	1.0
Compound_169	C[C@@H]([C@@H](c1cccc(c1)O)O)N	0.12	0.0
Compound_170	CCOc1ccc(cc1)NC(=Nc1ccc(cc1)OCC)C	0.58	1.0
Compound_171	FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F	0.0	0.0
Compound_172	CCCCCCCCCc1ccc(cc1)OCCO	0.99	1.0
Compound_173	CCCCCCCCCCNCCCCCCCCCC	0.98	1.0
Compound_174	CCC(=O)OCc1ccccc1	0.93	1.0
Compound_175	C=CCCC(=O)C1CCCC(C1)(C)C	0.82	1.0
Compound_176	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C	0.45	0.0
Compound_177	O=C(c1ccccc1)Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1	0.96	1.0
Compound_178	Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2	0.35	0.0
Compound_179	O=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O	0.65	1.0
Compound_180	O=CC(=O)C	0.8	1.0
Compound_181	Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O	0.6	1.0
Compound_182	CCCCCCC(=O)OCC=C	0.98	1.0
Compound_183	O=N(=O)c1c2ccccn2nc1S(=O)(=O)C	0.57	1.0
Compound_184	O=C(C(C(=O)C)N=Nc1ccccc1C(F)(F)F)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.03	0.0
Compound_185	Cc1oc(c(c1)C(=O)C)C	0.71	1.0
Compound_186	O=C(C1(O)CCCCC1)c1ccccc1	0.96	1.0
Compound_187	CC(c1ccccc1)NCCC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_188	OB(c1cc(F)c(c(c1)F)F)O	0.92	1.0
Compound_189	OCCN(c1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)O)Nc1ccc(cc1S(=O)(=O)O)C=Cc1ccc(c(c1)S(=O)(=O)O)Nc1nc(Nc2ccc(cc2)S(=O)(=O)O)nc(n1)N(CCO)CCO)CCO	0.07	0.0
Compound_190	CC(C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)CN1CCOCC1	0.19	0.0
Compound_191	ClCC(OC(CCl)C)C	0.83	1.0
Compound_192	CCCC(C(=O)O)CC=C	0.72	1.0
Compound_193	O=c1[nH]c(=O)c2c([nH]1)ncn2C	0.01	0.0
Compound_194	OCC(CBr)(CBr)CBr	0.76	1.0
Compound_195	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O	0.08	0.0
Compound_196	OCCOc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)O)(C)C	0.72	1.0
Compound_197	CCOC(=O)C=C(COCCN1C(=O)c2c(C1=O)cccc2)N	0.03	0.0
Compound_198	CC(CC(=O)Cl)C	0.96	1.0
Compound_199	ClS(c1ccccc1)(c1ccccc1)c1ccccc1	0.98	1.0
Compound_200	C#CC(CCC=C(CCC=C(C)C)C)(O)C	0.12	0.0
Compound_201	BrCC(C1CCC(C(C1)Br)Br)Br	0.99	1.0
Compound_202	ON=C1CCCCC1	0.57	1.0
Compound_203	OC(=O)Cc1cccc2c1oc1c(C)c(C)ccc1c2=O	0.26	0.0
Compound_204	Brc1ccc2c(c1)sc(=O)[nH]2	0.8	1.0
Compound_205	CC1=CCC(=C(C)C)CC1	0.13	0.0
Compound_206	CSc1nnc(s1)C(F)(F)F	0.9	1.0
Compound_207	O=N(=O)c1cc2c(ncnc2cc1S(=O)(=O)c1ccccc1)Nc1ccc(c(c1)Cl)F	0.74	1.0
Compound_208	CCCCCCCCCCCCN	0.8	1.0
Compound_209	OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C	0.03	0.0
Compound_210	CN(CCc1c[nH]c2c1cccc2)C	0.0	0.0
Compound_211	Nc1c2ccccc2nc2c1cccc2	0.74	1.0
Compound_212	O=C1N(C)CCCN1C	0.09	0.0
Compound_213	O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C	0.07	0.0
Compound_214	CCCCCBr	0.96	1.0
Compound_215	O=N(=O)c1ccc(c(c1)N)O	0.87	1.0
Compound_216	C[C@H]1CCCC(=O)CCCC=Cc2c(C(=O)O1)c(O)cc(c2)O	0.99	1.0
Compound_217	ClCCNCC(C(C(C(CNCCCl)O)O)O)O	0.17	0.0
Compound_218	COc1cc(CN(C)C)c(c(c1)CN(C)C)O	0.05	0.0
Compound_219	Clc1cccc(n1)C(Cl)(Cl)Cl	0.93	1.0
Compound_220	O=C1C(=O)Nc2c1cccc2	0.12	0.0
Compound_221	C=CCC1CC(=O)OC1=O	0.89	1.0
Compound_222	O=C1C(N)[C@@H]2N1C(=C(CS2)CSc1nnnn1CS(=O)(=O)O)C(=O)O	0.05	0.0
Compound_223	Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl	0.97	1.0
Compound_224	COC(=O)[C@@H](c1ccccc1)N	0.43	0.0
Compound_225	COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1	0.02	0.0
Compound_226	Nc1nc(N)nc(n1)c1ccccc1	0.94	1.0
Compound_227	C=CCCCCCCCCC(=O)N(CCO)CCO	0.45	0.0
Compound_228	Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)CO	0.02	0.0
Compound_229	CN(C=CC(=O)c1cccnc1)C	0.05	0.0
Compound_230	Oc1ccc2c(c1)c(ccc2)S(=O)(=O)O	0.77	1.0
Compound_231	CCC(O)C	0.95	1.0
Compound_232	CCC(Cc1c[nH]c2c1cccc2)N	0.22	0.0
Compound_233	COC(=O)CC#N	0.87	1.0
Compound_234	O=C(c1cc2ccccc2cc1O)Nc1ccccc1C	0.86	1.0
Compound_235	CCCCCCC(=O)Cl	0.97	1.0
Compound_236	Nc1cc2c(cc1S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.94	1.0
Compound_237	CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2	0.87	1.0
Compound_238	O=C1CCCC(C1)(C)C	0.54	1.0
Compound_239	CC(=C)C(=O)OCCOP(=O)(OCC[N+](C)(C)C)[O-]	0.42	0.0
Compound_240	Nc1ccc(cc1)N=Nc1ccc(cc1)N=Nc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_241	CN(CCCOC1(CCCCCC1)Cc1ccccc1)C	0.03	0.0
Compound_242	Cc1cc(C)c(c(c1)C)C(=O)c1ccccc1	0.99	1.0
Compound_243	COC(=O)C(=Cc1ccccc1N(=O)=O)C(=O)C	0.67	1.0
Compound_244	CCOC(=O)COc1ccc(c2c1sc1ccccc1c2=O)Cl	0.69	1.0
Compound_245	CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C	0.03	0.0
Compound_246	CCC(=O)c1ccc2c(c1)OCO2	0.99	1.0
Compound_247	ClCCNC(=O)N(CCCl)N=O	0.09	0.0
Compound_248	CCCCCCCCCCCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCCCCCCCC	0.79	1.0
Compound_249	c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3	0.99	1.0
Compound_250	CCCCCCCCCCCCCCCCC=C[NH2+]CCC(OC(=O)C)[NH2+]CCC[NH3+]	0.04	0.0
Compound_251	COP(=S)(OC)Cl	0.96	1.0
Compound_252	CCN(C(=O)C(c1ccccc1)CO)Cc1ccncc1	0.02	0.0
Compound_253	CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O	0.63	1.0
Compound_254	CCCCCCCCCCCCCCCCOCC(COC(COCC(CO)O)COCCCCCCCCCCCCCCCC)O	0.89	1.0
Compound_255	CCCCC(COC(=O)c1c(C(=O)OCC(CCCC)CC)c(Br)c(c(c1Br)Br)Br)CC	0.95	1.0
Compound_256	CCCCC(COC(=O)c1ccccc1)CC	0.95	1.0
Compound_257	CCCCCOC(=S)S	0.85	1.0
Compound_258	O=C(OCc1ccccc1)NC[C@H]1C[NH+](C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C	0.06	0.0
Compound_259	CCCCCCCCCCCCC=C	0.97	1.0
Compound_260	Cc1nnc(s1)N	0.88	1.0
Compound_261	NC(C(=O)O)Cc1cnc[nH]1	0.02	0.0
Compound_262	CC(c1ccc(cc1)O)c1ccc(cc1)O	0.99	1.0
Compound_263	c1ccc2c(c1)Nc1ccccc1CC2	0.12	0.0
Compound_264	CC(Cc1ccc(cc1)C(COC(=O)C)C)C	0.76	1.0
Compound_265	ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl	0.17	0.0
Compound_266	OCC=CCO	0.86	1.0
Compound_267	OC(=O)CC[C@H](C(=O)C(Cc1c[nH]c2c1cccc2)N)N	0.01	0.0
Compound_268	CC(C1NC(=O)NC1=O)C	0.11	0.0
Compound_269	N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn1ncnc1)(C)C	0.38	0.0
Compound_270	O=Nc1ccc(cc1)Nc1ccccc1	0.98	1.0
Compound_271	CCN(CCc1cc(N)ccc1C(=O)NC(=O)CC)CC	0.03	0.0
Compound_272	CN=C(Oc1ccc(cc1)Cl)O	0.86	1.0
Compound_273	CCCCOC(=O)CCCCCCCCC(=O)OCCCC	0.92	1.0
Compound_274	C1CN=C(N1)Nc1cccc2c1CCC2	0.03	0.0
Compound_275	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC	0.82	1.0
Compound_276	CCc1c(O)c(CC)c(c(c1N)C)N	0.55	1.0
Compound_277	OCCSCC(CSCCO)O	0.96	1.0
Compound_278	OC1SCC(SC1)O	0.59	1.0
Compound_279	COC(=O)C(c1ccccc1Oc1ncnc(c1)Cl)C(OC)OC	0.84	1.0
Compound_280	COCCNS(=O)(=O)c1ccc(c(c1)N)O	0.07	0.0
Compound_281	Clc1ccc(cc1)COC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.87	1.0
Compound_282	CCCCC(COP(=S)(OCC(CCCC)CC)S)CC	0.79	1.0
Compound_283	Cc1cccc(c1)F	0.93	1.0
Compound_284	Brc1nn(c(c1)C(=O)O)c1ncccc1Cl	0.51	1.0
Compound_285	OCCN(CC(=O)O)CC(=O)O	0.05	0.0
Compound_286	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C	0.75	1.0
Compound_287	CCCCN=C(N=C(N)N)N	0.12	0.0
Compound_288	C=CCSCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N	0.01	0.0
Compound_289	OCc1ccc(cc1)O	0.95	1.0
Compound_290	CC(Cl)(F)F	0.7	1.0
Compound_291	ClC(=CC=C(Cl)Cl)Cl	0.97	1.0
Compound_292	Cc1ccc(c(c1)Cl)Cl	0.71	1.0
Compound_293	CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)C(=O)CN1CCN(CC1)CC	0.01	0.0
Compound_294	CC1(CC)NC(=O)NC1=O	0.14	0.0
Compound_295	Fc1ccc(cc1)C(=O)c1cc(I)ccc1Cl	0.98	1.0
Compound_296	CCc1cc2CC(Cc2cc1CC)NC[C@@H](c1ccc(c2c1ccc(n2)O)O)O	0.01	0.0
Compound_297	COC(=O)C(c1ccc(cc1)CC(C)C)C	0.88	1.0
Compound_298	COCC(OC)C	0.74	1.0
Compound_299	ClC(Cl)(Cl)Cl	0.98	1.0
Compound_300	CN(c1ccccc1)C(=O)C	0.6	1.0
Compound_301	OCCN(c1nc2cnc(nc2c(n1)N1CCCCC1)N(CCO)CCO)CCO	0.01	0.0
Compound_302	Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CCNC1=O	0.0	0.0
Compound_303	O=C1CC(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C	0.92	1.0
Compound_304	CCCCC(COC(=O)c1cc(ccc1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC	0.96	1.0
Compound_305	OC(=O)CC(C(=O)O)Sc1nc2c(s1)cccc2	0.23	0.0
Compound_306	ClCCN(C(=O)NC(P(=O)(OCC)OCC)C)N=O	0.21	0.0
Compound_307	OCC(N(c1c(C)cccc1CC)C(=O)CCl)C	0.86	1.0
Compound_308	CCNc1nc(nc(n1)S(=O)C)NC(C)(C)C	0.54	1.0
Compound_309	COP(=S)(c1ccccc1)Oc1cc(Cl)c(cc1Cl)Br	0.98	1.0
Compound_310	NCCC(P(=O)(O)O)(P(=O)(O)O)O	0.02	0.0
Compound_311	CC(CCCCCCCOP(=O)(c1ccccc1)OCCCCCCCC(C)C)C	0.93	1.0
Compound_312	Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(nc1)C	0.1	0.0
Compound_313	Brc1cc(Br)c(cc1Oc1ccc(c(c1Br)Br)Br)Br	1.0	1.0
Compound_314	CC(COC(=O)C)C	0.95	1.0
Compound_315	COc1cc(NC(=O)CC#N)c(cc1Cl)Cl	0.5	0.0
Compound_316	CNC(=O)ON=C(C(C)(C)C)CS(=O)(=O)C	0.04	0.0
Compound_317	CCN(CCOC(=O)c1ccc(cc1)NC(=O)c1cccnc1)CC	0.02	0.0
Compound_318	S=c1nc[nH]c2c1[nH]cn2	0.02	0.0
Compound_319	O=C([C@@H]1[C@H](C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F	0.41	0.0
Compound_320	O=C(CC(CC(C)(C)C)C)OCCN1C(C)(C)CC(CC1(C)C)OC(=O)CC(CC(C)(C)C)C	0.02	0.0
Compound_321	Oc1cc(cc(c1O)Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)O	0.95	1.0
Compound_322	N#CC(N=NC(C#N)(C)C)(C)C	0.79	1.0
Compound_323	OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O	0.38	0.0
Compound_324	CCNC(=O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	0.04	0.0
Compound_325	O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C	0.18	0.0
Compound_326	CCCCCCCCS	0.98	1.0
Compound_327	O=c1[nH]n(c2c1cccc2)Cc1ccccc1	0.08	0.0
Compound_328	NNCc1ccccc1	0.9	1.0
Compound_329	NCCCNCCSP(=O)(O)O	0.11	0.0
Compound_330	CCN(CCOc1ccccc1Cc1ccccc1)CC	0.02	0.0
Compound_331	Clc1c2C[N+](Cc2c(c(c1Cl)Cl)Cl)(C)CC[N+](C)(C)C	0.14	0.0
Compound_332	O=N(=O)c1ccccc1C	0.96	1.0
Compound_333	CNC(=O)c1ccccc1Sc1ccc2c(c1)[nH]nc2C=Cc1ccccn1	0.29	0.0
Compound_334	OCC(CO)(CO)CO	0.43	0.0
Compound_335	O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)C(F)(F)F	0.41	0.0
Compound_336	C[C@@H](Cc1cccc(c1)O)N	0.26	0.0
Compound_337	ClCC(=O)N(c1ccc(cc1)N(=O)=O)C	0.83	1.0
Compound_338	OCC(CC(c1ccccc1)C)C	0.57	1.0
Compound_339	ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC	0.87	1.0
Compound_340	FC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F	0.9	1.0
Compound_341	OC[C@]1(C)O[C@@]([C@]([C@]1(C)O)(C)O)(C)n1ncc2c1nc(O)nc2O	0.03	0.0
Compound_342	O=C(N1CCCC1(C)C(=O)O)OC(C)(C)C	0.02	0.0
Compound_343	CCN(C(=O)Nc1ccc(c(c1)C(=O)C)O)CC	0.17	0.0
Compound_344	CCCCCCCCC=CCCCCCCCCN(CCO)CCO	0.95	1.0
Compound_345	CCN1CCCCC1	0.34	0.0
Compound_346	C=C(c1ccccc1)c1ccccc1	1.0	1.0
Compound_347	CCC1(CC)C(=O)NCC(C1=O)C	0.03	0.0
Compound_348	COC1CC(c2cc(OC)cc(c2OP2OC3CCCCC3C3C(O2)CCCC3)C(C)(C)C)C(C(C1)C(C)(C)C)OP1OC2CCCCC2C2C(O1)CCCC2	0.87	1.0
Compound_349	CC(c1cc(ccc1OP(c1ccc(cc1)c1ccc(cc1)P(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C	0.96	1.0
Compound_350	Nc1cccc(c1)O	0.96	1.0
Compound_351	CCOP(=S)(OCC)S	0.79	1.0
Compound_352	O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C	0.33	0.0
Compound_353	O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O	0.98	1.0
Compound_354	CC(=O)Nc1cccc(c1)O	0.44	0.0
Compound_355	Oc1ccc(cc1)C1NC(=O)C(NC1=O)C1NC(C(S1)(C)C)C(=O)O	0.03	0.0
Compound_356	CCCC(C(CO)CC)O	0.87	1.0
Compound_357	O=C1CC(=O)OC(O1)(C)C	0.73	1.0
Compound_358	ClC(I)Br	0.98	1.0
Compound_359	CCCCC(CON(=O)=O)CC	0.94	1.0
Compound_360	O=C(c1ccc(cc1)O)c1ccc(cc1)O	1.0	1.0
Compound_361	CC(=C)CC(C)(C)C	0.88	1.0
Compound_362	O=C(c1ccc2c(c1)OCCO2)COC(=O)c1ccccc1I	0.86	1.0
Compound_363	NCCc1cc(OC)c(c(c1)OC)OC	0.06	0.0
Compound_364	COC(CCOC(=O)C)(C)C	0.76	1.0
Compound_365	CCOc1nc(Cl)cc(n1)Cl	0.93	1.0
Compound_366	Brc1c2Oc3ccccc3Oc2c(c(c1Br)Br)Br	1.0	1.0
Compound_367	CC(C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(N(C(=O)C(OC(=O)C(N(C1=O)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C	0.39	0.0
Compound_368	N#Cc1cc(Br)c(c(c1)Br)O	0.23	0.0
Compound_369	CC(c1ccccc1C(C)C)c1ccccc1	0.99	1.0
Compound_370	Nc1ncn(c2c1ncn2)C	0.28	0.0
Compound_371	CCCCCCCCCOS(=O)(=O)O	0.42	0.0
Compound_372	Cc1ccc(cc1)S(=O)(=O)OCC1COC(O1)(Cn1ccnc1)c1ccc(cc1Cl)Cl	0.72	1.0
Compound_373	C=CCC1(CCCC)C(=O)NC(=O)NC1=O	0.09	0.0
Compound_374	CCCSSCC=C	0.89	1.0
Compound_375	[O-]C(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O-]	0.43	0.0
Compound_376	CCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_377	O=C=NS(=O)(=O)Cc1ccccc1C(=O)OC	0.46	0.0
Compound_378	O=c1occo1	0.36	0.0
Compound_379	Cn1ccc(=O)c(c1C)O	0.01	0.0
Compound_380	Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2c1cccc2	0.01	0.0
Compound_381	Oc1ccc(cc1)c1ccc(cc1)Cl	1.0	1.0
Compound_382	CCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_383	Clc1nc(Nc2ccc(cc2)S(=O)(=O)O)nc(n1)Cl	0.97	1.0
Compound_384	C[N+]1(C)CCN(CC1)CC(c1ccccc1)(C1CCCCC1)O	0.0	0.0
Compound_385	C=CC(=O)NC(C(=O)OC)O	0.16	0.0
Compound_386	OC(=O)c1ccc2c(c1)[nH]cc2C1CCCC1	0.09	0.0
Compound_387	C=CS(=O)(=O)O	0.22	0.0
Compound_388	O=C=NCC1CC2CC1CC2CN=C=O	0.06	0.0
Compound_389	O=C(N(C)C)Oc1nn(c(c1)C)C(=O)N(C)C	0.46	0.0
Compound_390	CCCCC(C(CC)N)O	0.2	0.0
Compound_391	CNC(=O)N(c1nnc(s1)C(C)(C)C)C	0.61	1.0
Compound_392	COc1c(OC)ccnc1CS(=O)(=O)c1nc2c([nH]1)cc(cc2)OC(F)F	0.53	1.0
Compound_393	CCCCCC(=O)OCC=C	0.98	1.0
Compound_394	CCc1cccc(c1NC(=O)C(=O)O)C	0.09	0.0
Compound_395	CNCC(OC)OC	0.26	0.0
Compound_396	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl	0.98	1.0
Compound_397	CCCCC(COC(=O)c1ccc(cc1)N(C)C)CC	0.97	1.0
Compound_398	Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2=O)O)C	0.18	0.0
Compound_399	CCC[C@@H](C(=O)O)N	0.03	0.0
Compound_400	CC(COC(C)(C)C)O	0.66	1.0
Compound_401	COc1ccc(c(c1)O)C(=O)c1ccccc1O	0.99	1.0
Compound_402	OC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.39	0.0
Compound_403	CC(=O)OC(CNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I)COC(=O)C	0.01	0.0
Compound_404	OC1CCC(CC1)C1CC2CC1C(C2(C)C)C	0.13	0.0
Compound_405	OCCS	0.93	1.0
Compound_406	CC12CC3CC(C1)(C)CC(C2)(C3)Cl	0.99	1.0
Compound_407	CC(c1ccccc1)C	0.99	1.0
Compound_408	OC(=O)C(Oc1cccc2c1cccc2)C	0.84	1.0
Compound_409	Nc1nc(=O)c2c([nH]1)n(C)cn2	0.06	0.0
Compound_410	O=C=Nc1ccccc1Cl	0.33	0.0
Compound_411	CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_412	CCN(CCOC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)Cc1ccccc1)CC	0.0	0.0
Compound_413	CC(=O)OCC=C(C)C	0.56	1.0
Compound_414	O=CN(C1CC(C)(C)NC(C1)(C)C)CCCCCCN(C1CC(C)(C)NC(C1)(C)C)C=O	0.16	0.0
Compound_415	COc1c(ccc(c1OC)OC)CN1CCNCC1	0.0	0.0
Compound_416	CCC	0.96	1.0
Compound_417	COC(=O)C(=Cc1cccc(c1)N(=O)=O)C(=O)C	0.75	1.0
Compound_418	O=C(Nc1ccccc1Cl)CC(=O)C	0.9	1.0
Compound_419	CCOP(=O)(N=C1SCC(S1)C)OCC	0.82	1.0
Compound_420	C=CCc1ccc(c(c1)Cl)F	0.96	1.0
Compound_421	CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C	0.8	1.0
Compound_422	CNC(=O)NC	0.65	1.0
Compound_423	CC1=CC(=O)CC(C1)(C)C	0.42	0.0
Compound_424	Cc1cc2ccccc2c(c1)C	1.0	1.0
Compound_425	Cc1ccccn1	0.98	1.0
Compound_426	O=C1Oc2ccc(cc2C(C1)c1ccccc1)Br	0.99	1.0
Compound_427	CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C	0.89	1.0
Compound_428	O=C(Nc1ccccc1C)CC(=O)C	0.27	0.0
Compound_429	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.6	1.0
Compound_430	N#CC(c1ccc(c(c1)O)OS(=O)(=O)O)(C(C)C)CCCN(CCc1ccc(c(c1)OC)OC)C	0.05	0.0
Compound_431	CC(CC(O)(C)C)O	0.73	1.0
Compound_432	CC(C(=O)c1ccccc1)N(C)C	0.05	0.0
Compound_433	CCC=CCCOC(=O)c1ccccc1O	0.97	1.0
Compound_434	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)n1nc2c(n1)cccc2	0.97	1.0
Compound_435	Oc1c(O)cccc1P(c1ccccc1)c1ccccc1	0.99	1.0
Compound_436	COC(Cc1ccccc1)OC	0.87	1.0
Compound_437	CCCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C	0.84	1.0
Compound_438	O=Cc1ccccc1C=O	0.95	1.0
Compound_439	ClCC(=O)C1(Cl)CC1	0.89	1.0
Compound_440	CSCCOP(=S)(OC)OC	0.5	0.0
Compound_441	COC(=C)C	0.75	1.0
Compound_442	BrC1C=CC(C(C1Br)Cl)Br	0.92	1.0
Compound_443	CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.99	1.0
Compound_444	OCC(C(CO)O)NC(=O)c1c(I)c(N(C(=O)CC(=O)N(c2c(I)c(C(=O)NC(C(CO)O)CO)c(c(c2I)C(=O)NC(C(CO)O)CO)I)C)C)c(c(c1I)C(=O)NC(C(CO)O)CO)I	0.01	0.0
Compound_445	COc1cccc(c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)OC	0.01	0.0
Compound_446	CC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1	0.44	0.0
Compound_447	NCCOCCN	0.7	1.0
Compound_448	COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O	0.1	0.0
Compound_449	CC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.02	0.0
Compound_450	Clc1ccc(c(c1)Cl)C1(OCC(O1)COc1ccc(cc1)N1CCNCC1)Cn1cncc1	0.16	0.0
Compound_451	COc1cc(NS(=O)(=O)c2ccccc2)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.28	0.0
Compound_452	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C	0.38	0.0
Compound_453	OC(=O)C1CCN=C(N1)C	0.01	0.0
Compound_454	OC(=O)CN([C@H](CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)COP(=O)(OC1CCC(CC1)(c1ccccc1)c1ccccc1)O)CC(=O)O	0.08	0.0
Compound_455	OCCS(=O)(=O)c1ccc(cc1)NC(=O)C	0.16	0.0
Compound_456	CC(c1ccc(cc1)Oc1ccc(cc1)N)(c1ccc(cc1)Oc1ccc(cc1)N)C	0.98	1.0
Compound_457	COC(=O)C(c1ccc(cc1)O)N	0.39	0.0
Compound_458	CCCCCCCCCCCCOC(=O)c1ccc(c(c1)N)Cl	0.95	1.0
Compound_459	Cc1cc(Cc2cc(C)c(c(c2)C)O)cc(c1O)C	0.99	1.0
Compound_460	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)C	0.56	1.0
Compound_461	CCC(=C(c1ccccc1)c1ccccc1)CN	0.49	0.0
Compound_462	Cc1ccc(cc1C)C(C)(C)C	0.98	1.0
Compound_463	CC(=O)OC1C(OC(=O)C)OC(C1OC(=O)C)C	0.39	0.0
Compound_464	Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C(C)C	0.96	1.0
Compound_465	CC(c1cc(N=C2C=CC(=O)C=C2)c(cc1O)C)C	0.95	1.0
Compound_466	OC1CC2C(C1O)(C)CCC1C2CCc2c1ccc(c2)OCc1ccccc1	0.49	0.0
Compound_467	Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1	0.97	1.0
Compound_468	O=CC=CC12CCC(c3c1cccc3)c1c2cccc1	0.93	1.0
Compound_469	C=CC(=C)CCC=C(C)C	0.39	0.0
Compound_470	N#CNC(=NCCSCc1nc[nH]c1C)SC	0.02	0.0
Compound_471	CCCCCCCCCCCCCCCC(=O)OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C	0.75	1.0
Compound_472	C1COC(O1)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.6	1.0
Compound_473	CC(c1ccc(c(c1)C)C)c1ccc(c(c1)C)C	0.99	1.0
Compound_474	OC(=O)c1snc(c1Cl)Cl	0.62	1.0
Compound_475	C=CC(=O)OCC(C)C	0.97	1.0
Compound_476	CN(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.9	1.0
Compound_477	ONC(=N)CC(COc1cccc2c1cccc2)O	0.03	0.0
Compound_478	O=C1N(c2ccc(cc2)Cc2ccc(cc2)N2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br	0.62	1.0
Compound_479	CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@]([C@H](O)C)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C	0.03	0.0
Compound_480	[O-]C(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3F)F	0.04	0.0
Compound_481	C=COC(=O)CCCCC(C)(C)C	0.83	1.0
Compound_482	OCC=C(C)C	0.5	0.0
Compound_483	Cc1cc(OCCCS(=O)(=O)C)cc(c1Br)C	0.89	1.0
Compound_484	Nc1cccc(c1)N	0.95	1.0
Compound_485	CCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.96	1.0
Compound_486	OCC(C=O)(CO)C	0.37	0.0
Compound_487	N#Cc1ccccc1N1CCCCC1	0.25	0.0
Compound_488	Nc1ccc(c(c1)Cl)C	0.97	1.0
Compound_489	O(CCN1CCOCC1)CCN1CCOCC1	0.04	0.0
Compound_490	COCCOc1cc(C(=O)OCC)c(cc1OCCOC)N	0.66	1.0
Compound_491	C1CCCN1	0.57	1.0
Compound_492	OCC(C(C(C)C)O)(C)C	0.29	0.0
Compound_493	CC1=CC(C)CC2(C)CCC(O2)C23CCC(O3)(CC(O2)C2OC(CC2=O)(C(C2OC3(OC(C(C(=O)OC4C(C=C1)OC(C4)C1(O)OCCC(C1O)C)C)CCC3)CC2)O)C)C	0.08	0.0
Compound_494	C=Cc1ccc(cc1)C(C)(C)C	0.98	1.0
Compound_495	CCCCC(CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)(O)C	0.11	0.0
Compound_496	OCC(CNc1ccc(cc1N(=O)=O)C(F)(F)F)O	0.14	0.0
Compound_497	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC	0.04	0.0
Compound_498	NCCOCCO	0.59	1.0
Compound_499	CC(=O)SC[C@H](C(=O)N1CCC[C@H]1C(=O)O)C	0.02	0.0
Compound_500	Clc1ccccc1c1nnc(nn1)c1ccccc1Cl	0.97	1.0
Compound_501	Fc1ccc(c(c1)F)Br	0.98	1.0
Compound_502	OCCOCCOC(=O)c1c(Br)c(Br)c(c(c1C(=O)OCC(O)C)Br)Br	0.8	1.0
Compound_503	CC(OC(=O)NP(=O)(N)N)C	0.18	0.0
Compound_504	CNC(Cc1ccc(cc1)OC)C	0.53	1.0
Compound_505	CCNC(=S)OC(C)C	0.82	1.0
Compound_506	Cc1ccc(cc1)S(=O)(=O)NS(=O)(=O)C	0.18	0.0
Compound_507	OCCCCCCN(C)C	0.76	1.0
Compound_508	CCOCCOCCOC(=O)C1CCC(CC1)C(=O)OCCOCCOCC	0.92	1.0
Compound_509	COC(=O)CSc1nncn1c1ccc(c2c1cccc2)C1CC1	0.35	0.0
Compound_510	CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC	0.98	1.0
Compound_511	CCOC(=O)c1nc([nH]c1C(O)(C)C)CCC	0.05	0.0
Compound_512	N#CC(=NOCC1OCCO1)c1ccccc1	0.08	0.0
Compound_513	Cc1c[nH]nc1	0.79	1.0
Compound_514	O=CCCCc1ccc(cc1)C(=O)N[C@H](C(=O)OCC)CCC(=O)OCC	0.27	0.0
Compound_515	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c1c[nH]c2c1cc(Br)cn2)F	0.34	0.0
Compound_516	N#CC(=Cc1ccc(cc1)N)C(=O)O	0.21	0.0
Compound_517	Clc1nc(N2CCCCC2)c2c(n1)c(nc(n2)Cl)N1CCCCC1	0.18	0.0
Compound_518	OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O	0.03	0.0
Compound_519	O=CCC(CCCC(O)(C)C)C	0.29	0.0
Compound_520	CCCCC[C@H]([C@@H]1CC(=O)OC1=O)C=C	0.89	1.0
Compound_521	CCNC1(CCCCC1=O)c1cccc(c1)OC	0.02	0.0
Compound_522	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)N(=O)=O)C(F)(F)F	0.95	1.0
Compound_523	OCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O	0.0	0.0
Compound_524	Oc1ccc(cc1)C(c1ccc(cc1)O)c1ccccc1	1.0	1.0
Compound_525	Oc1c(O)c2cccnc2c2c1cccn2	0.91	1.0
Compound_526	CCOCCC(CCCC(C)C)C	0.95	1.0
Compound_527	CN(CCCN(C)C)CCCN(C)C	0.2	0.0
Compound_528	C=Cc1ccccn1	0.95	1.0
Compound_529	COc1ccccc1c1nc2c([nH]1)cc(cc2)Cl	0.98	1.0
Compound_530	CCC(=O)OC(C(C)C)Br	0.98	1.0
Compound_531	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C	0.75	1.0
Compound_532	Fc1ccc(cc1)[C@@H]1[C@@H](OCCN1Cc1[nH][nH]c(=O)n1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C	0.02	0.0
Compound_533	CCOC(=O)Nc1cccc(c1)O	0.75	1.0
Compound_534	CCCCC(COP(=O)(OCC(CCCC)CC)O)CC	0.96	1.0
Compound_535	OCC#CC1(O)C2CC2C2C1(C)CCC1C2C2CC2C2(C1(C)CCC(C2)O)O	0.5	0.0
Compound_536	CCCCC(C(=O)Nc1cc(C)ccc1O)Oc1ccc(cc1C(C)(C)C)C(C)(C)C	0.45	0.0
Compound_537	COC(=S)SC	0.93	1.0
Compound_538	CNc1c(C)n(n(c1=O)c1ccccc1)C	0.9	1.0
Compound_539	NCCCN(CCCN)C	0.4	0.0
Compound_540	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O	0.12	0.0
Compound_541	O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ccc(cc1O)N(=O)=O	0.58	1.0
Compound_542	COC(=O)CN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CC(=O)OC	0.41	0.0
Compound_543	Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N	0.99	1.0
Compound_544	CNC(=O)c1c(I)c(C(=O)O)c(c(c1I)N)I	0.17	0.0
Compound_545	C1CCCCNC1	0.33	0.0
Compound_546	Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)N(CC1(C)CCCO1)C	0.07	0.0
Compound_547	COP(=O)(CCOC(=O)C)OC	0.92	1.0
Compound_548	C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	0.01	0.0
Compound_549	CNC(=NC)NCc1ccccc1	0.08	0.0
Compound_550	COc1ccc(cc1N)c1ccccc1	0.99	1.0
Compound_551	OC(=O)c1ccc(cc1)S(=O)(=O)NCn1nnc2c1cccc2	0.06	0.0
Compound_552	Nc1nc2c(s1)cc(cc2)OC(F)(F)F	0.52	1.0
Compound_553	Oc1cc(C)c(c(c1)C)C	0.98	1.0
Compound_554	CC(c1ccc(cc1)C(C)C)C	0.99	1.0
Compound_555	O=C([C@@H]1CCCN1)NCCc1ncc[nH]1	0.16	0.0
Compound_556	CCN(c1ccc2c(c1)Oc1c(C2(O)c2ccccc2C(=O)O)c2ccccc2cc1)CC	0.52	1.0
Compound_557	OC(=O)c1ccc(cc1)C	0.88	1.0
Compound_558	COC(=O)CC(CC(C)(C)C)C	0.83	1.0
Compound_559	CC(CCON=O)C	0.77	1.0
Compound_560	OCc1cnc(c2c1COC(O2)(C)C)C	0.03	0.0
Compound_561	O=C(C(C)(C)C)NNCc1ccccc1	0.4	0.0
Compound_562	Cc1ccc(c(c1)C)N=c1sccn1C	0.11	0.0
Compound_563	CC(=O)OCC(=O)[C@@]12OC3(O[C@@H]1C[C@@H]1C2(C)C[C@H](O)[C@]2(C1CCC1=CC(=O)C=CC21C)F)CCCC3	0.28	0.0
Compound_564	CN(CCOCC(=O)NC12CC3CC(C2)CC(C1)C3)C	0.05	0.0
Compound_565	O=CC(Cl)Cl	0.96	1.0
Compound_566	O=c1ccc(=O)[nH][nH]1	0.1	0.0
Compound_567	C1COC1=O	0.87	1.0
Compound_568	ClCCC(=O)NCc1ccccc1	0.52	1.0
Compound_569	CCOc1ccc(cc1C(=O)O)S(=O)(=O)N1CCN(CC1)C	0.11	0.0
Compound_570	Clc1cc2ccccc2c(c1)Cl	1.0	1.0
Compound_571	CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1Cl	0.5	0.0
Compound_572	CC(=O)NBr	0.98	1.0
Compound_573	CC(c1cc(Cc2c(C)c(Cc3cc(c(c(c3)C(C)(C)C)O)C(C)(C)C)c(c(c2C)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C)cc(c1O)C(C)(C)C)(C)C	0.98	1.0
Compound_574	CCCSP(=O)(Oc1cnn(c1)c1ccc(cc1)Cl)OCC	0.92	1.0
Compound_575	CCCCCCCCP(=O)(CCCCCC)CCCCCCCCO	0.95	1.0
Compound_576	CNC(=O)ON=C(C(C)(C)C)CS(=O)C	0.06	0.0
Compound_577	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)CNS(=O)(=O)N)O	0.01	0.0
Compound_578	CCCCOCCOCO	0.99	1.0
Compound_579	CC(=CCc1c(=O)oc2c(c1O)cccc2)CCC=C(CCC=C(C)C)C	0.32	0.0
Compound_580	CCCCC(COC(=O)C1CCC(CC1)C(=O)OCC(CCCC)CC)CC	0.62	1.0
Compound_581	COc1cc(N=Nc2cc(ccc2OC)S(=O)(=O)[O-])c(cc1OC)[NH3+]	0.92	1.0
Compound_582	C=CCOCC1(OC(C(C1O)O)CO)OC1OC(CO)C(C(C1O)O)O	0.57	1.0
Compound_583	CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_584	NC(=N)NCCCC(C(=O)O)N	0.03	0.0
Compound_585	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@H]12)O)CCC1CCCC1	0.42	0.0
Compound_586	COCc1ccc(cc1)c1ccc(cc1)COC	0.95	1.0
Compound_587	CON=C(c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[N+]1(C)CCCC1	0.0	0.0
Compound_588	Cc1onc(c1)NS(=O)(=O)c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.05	0.0
Compound_589	ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl	0.83	1.0
Compound_590	ClC1C(Cl)C(Br)C(C(C1Cl)Br)Br	0.82	1.0
Compound_591	BrCBr	0.9	1.0
Compound_592	CC(c1ccccc1)OC(=O)C	0.95	1.0
Compound_593	CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C	0.97	1.0
Compound_594	COCCOCCOCCOCCO	0.98	1.0
Compound_595	N#Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C#N	0.95	1.0
Compound_596	CCCCC=CC=C	0.95	1.0
Compound_597	COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C	0.04	0.0
Compound_598	O=C(Oc1ccccc1)Oc1ccccc1	0.93	1.0
Compound_599	BrC(=Cc1ccccc1)Br	0.9	1.0
Compound_600	CNC(=O)c1nccc(c1)Oc1ccc(cc1)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl	0.02	0.0
Compound_601	CO[C@H]1C[C@@H](O[C@H]([C@@H]1OC1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)C=CC=C2CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)OC2C[C@@H](CC=C1C)O[C@]1(C2)CC[C@@H]([C@H](O1)C(C)C)C	0.1	0.0
Compound_602	C=COCCCCOC(=O)c1cccc(c1)C(=O)OCCCCOC=C	0.98	1.0
Compound_603	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N	0.71	1.0
Compound_604	Clc1ccc(nc1)N1C(OC(=O)N2CCNCC2)c2c(C1=O)nccn2	0.01	0.0
Compound_605	FC(C(C(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(C(F)(F)F)F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F	0.79	1.0
Compound_606	ClCC(=O)Nc1ccccc1Cc1ccccc1	0.88	1.0
Compound_607	CCCC(c1ccc(cc1)O)c1ccc(cc1)O	0.99	1.0
Compound_608	CN(CCN1CCN(C1=O)c1cccc(c1)Cl)C	0.04	0.0
Compound_609	CCOC(=O)Cl	0.97	1.0
Compound_610	CCOC(=O)Cc1ccccc1	0.94	1.0
Compound_611	OC(=O)C(CCP(=O)(O)C)N	0.02	0.0
Compound_612	CCCC(c1ccc(cc1)O)(c1ccc(cc1)O)CC	0.95	1.0
Compound_613	OCC(COCC(CO)(CO)CO)(CO)CO	0.38	0.0
Compound_614	Oc1ccc2c(c1)C1(CC(C(C1C(=O)O)C(=O)O)(C)C)CC2(C)C	0.48	0.0
Compound_615	CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCCCC1)C	0.13	0.0
Compound_616	CCOC(=O)C(=Cc1ccccc1)C(=O)OCC	0.75	1.0
Compound_617	CC(=O)N[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.08	0.0
Compound_618	COc1nc(OC)nc(n1)C(=O)c1cccc(c1N(S(=O)(=O)C(F)F)C)F	0.71	1.0
Compound_619	ClNS(=O)(=O)c1ccc(cc1)C	0.36	0.0
Compound_620	CCCS(=O)(=O)O	0.1	0.0
Compound_621	CCc1cccc(c1N(C(=O)C(=O)O)C(C(=O)O)C)C	0.4	0.0
Compound_622	CCCCC(CN)CC	0.78	1.0
Compound_623	CCCCCCCCN(=O)(C)C	0.72	1.0
Compound_624	O=C(N[C@H](C(=O)O)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2	0.01	0.0
Compound_625	Cc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(cc1)F	0.0	0.0
Compound_626	Clc1c(Cl)cc(cc1Cl)C(F)(F)F	0.74	1.0
Compound_627	CCOP(=O)(C(C(C)(C)C)N(C(C)(C)C)OC(C(=O)OCCCCOC(=O)C(CC(C(=O)O)(C)C)ON(C(C)(C)C)C(P(=O)(OCC)OCC)C(C)(C)C)CC(C(=O)O)(C)C)OCC	0.34	0.0
Compound_628	CCCCC(C(=O)O)Oc1ccc(cc1C=O)N(=O)=O	0.73	1.0
Compound_629	O=C1CCC2(C(C1)(O)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C	0.37	0.0
Compound_630	CCCCCCCCCCCC(=O)OCC(CCCC)CC	0.9	1.0
Compound_631	NC(=S)c1ccccc1	0.97	1.0
Compound_632	CCCCCCCCCCCCCCCCCCN1C(=O)C2CCC3C4C2C(C1=O)CCC4C1C(S3)CCCC1	0.34	0.0
Compound_633	CCCCCCCCC=CCCCCCCCC(=O)OCC([C@H]1OC[C@H]([C@@H]1OC(=O)CCCCCCCC=CCCCCCCCC)O)OC(=O)CCCCCCCC=CCCCCCCCC	0.22	0.0
Compound_634	OC1CCCC(C1)C1CC2CC1C(C2(C)C)C	0.17	0.0
Compound_635	COc1cccc(c1)C	0.8	1.0
Compound_636	OCCCO	0.89	1.0
Compound_637	CCOC(=O)C(F)F	0.97	1.0
Compound_638	COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@H]3O2)CCC(=O)O4)C	0.07	0.0
Compound_639	NC(=O)OCC[N+](C)(C)C	0.0	0.0
Compound_640	CCCOC(=O)c1ccc(cn1)C(=O)OCCC	0.11	0.0
Compound_641	COC(OC)OC	0.95	1.0
Compound_642	CCCCOCC(CN1C(=O)N=C(C(C1=O)(CC)c1ccccc1)O)OC(=N)O	0.02	0.0
Compound_643	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3ccc(c2)N)ccc(c1)O	0.87	1.0
Compound_644	O=C1C=C(C(=O)N1Cc1cccc(c1)CN1C(=O)C=C(C1=O)C)C	0.09	0.0
Compound_645	OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C(=C[C@]12C)Cl)F)F	0.27	0.0
Compound_646	CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)CCC12)C)C(=O)C	0.4	0.0
Compound_647	CCCOCCOC(=O)C	0.95	1.0
Compound_648	Clc1ccc(c(c1)Cl)C(Cn1cncc1)O	0.42	0.0
Compound_649	BrC1(COCOC1)N(=O)=O	0.85	1.0
Compound_650	Clc1ccc(cc1)C1=NCC(=O)N(c2c1cc(Cl)cc2)C	0.01	0.0
Compound_651	NCCCCC1NC(=O)C(NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(=O)N)C(O)C)NC(=O)C(Cc1ccc2c(c1)cccc2)N)Cc1c[nH]c2c1cccc2	0.01	0.0
Compound_652	CNCCS(=O)(=O)O	0.03	0.0
Compound_653	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)c1c[nH]c2c1cccc2	0.01	0.0
Compound_654	O=C1Nc2c(C1)cc(cc2)Cl	0.92	1.0
Compound_655	CCCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O	0.75	1.0
Compound_656	O=C(N1CC(CC1C(=O)O)Sc1ccccc1)C(CSC(=O)c1ccccc1)C	0.05	0.0
Compound_657	CC(CC(c1ccc(cc1)O)C)CC(CC(C)C)C	0.79	1.0
Compound_658	CCCN(C(C(=O)Nc1c(C)cccc1C)CC)CC	0.03	0.0
Compound_659	O=N(=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)Nc1ccccc1	0.39	0.0
Compound_660	COP(=S)(SC(C(=O)O)CC(=O)O)OC	0.39	0.0
Compound_661	N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.67	1.0
Compound_662	OC(=O)[C@@H](O)C	0.07	0.0
Compound_663	CN1CN(C)CSC1=S	0.25	0.0
Compound_664	O=C1N(CCN2CCCCC2)C(=O)C(C(=O)N1CCN1CCCCC1)(N1CCCCC1)c1ccccc1	0.0	0.0
Compound_665	C=CC(=O)OCCCOC(COCCCOC(=O)C=C)COCCCOC(=O)C=C	0.94	1.0
Compound_666	CCC=CC#N	0.96	1.0
Compound_667	O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1[nH]cnc1	0.0	0.0
Compound_668	C1N2CN3CN1CN(C2)C3	0.26	0.0
Compound_669	CCCCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CO	0.44	0.0
Compound_670	CNCCc1ccccn1	0.0	0.0
Compound_671	CCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)CCC	0.96	1.0
Compound_672	O=C(Nc1cnn(c1NC(c1ccccc1)(c1ccccc1)c1ccccc1)C)NCCNC(=O)OC(C)(C)C	0.01	0.0
Compound_673	CCCc1nc2c([nH]1)cc(cc2C)C(=O)O	0.04	0.0
Compound_674	CCOC(=O)[C@]1(CCC=C[C@@H]1NC)c1ccccc1	0.06	0.0
Compound_675	Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)N(C2=O)c1cccc2c1nc(cc2)C1(O)C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.69	1.0
Compound_676	OCC(N(=O)=O)(Br)C	0.92	1.0
Compound_677	CN(CCc1ccc(cc1)O)C	0.08	0.0
Compound_678	OC(=O)c1ncccc1C(=O)O	0.01	0.0
Compound_679	OC(=O)c1cc(Nc2ccc(cc2)C)c(cc1Nc1ccc(cc1)C)C(=O)O	0.14	0.0
Compound_680	CCN(c1ccccc1)c1nc(nc(n1)Cl)Nc1ccc(c(c1)N=Nc1c(C)nn(c1O)c1ccccc1Cl)S(=O)(=O)O	0.66	1.0
Compound_681	Cc1cc(C)c(c(c1)O)C	0.98	1.0
Compound_682	OCC(COC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F)O	0.01	0.0
Compound_683	Cc1cncc(c1)C	0.97	1.0
Compound_684	Brc1cc(CCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br	0.95	1.0
Compound_685	O=Cc1ccccc1N(=O)=O	0.98	1.0
Compound_686	Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1c(Cl)cccc1Cl	0.13	0.0
Compound_687	CCS(=O)(=O)O	0.11	0.0
Compound_688	CC(=O)N(C)C	0.45	0.0
Compound_689	Cc1cnc(s1)N	0.92	1.0
Compound_690	O=N(=O)OCCN(CCON(=O)=O)CCON(=O)=O	0.27	0.0
Compound_691	OCCOCCN(CC(=O)O)CC(=O)O	0.08	0.0
Compound_692	CC(c1ccc(cc1)O)(c1cccc(c1)C(c1ccc(cc1)O)(C)C)C	1.0	1.0
Compound_693	Oc1ccc(cc1O)C(CC(C)(C)C)(C)C	0.98	1.0
Compound_694	CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O	0.0	0.0
Compound_695	CCP(c1ccccc1)(c1ccccc1)c1ccccc1	0.98	1.0
Compound_696	Nc1cc(N(=O)=O)c(c(c1)N(=O)=O)C(=O)O	0.26	0.0
Compound_697	OP(=O)(OCC(COP(=O)(O)O)(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.79	1.0
Compound_698	O=N(=O)c1cncn1CCN1CCOCC1	0.17	0.0
Compound_699	CCCCCCCCCCCCCCCC[n+]1ccccc1	0.04	0.0
Compound_700	CNC(=O)Oc1cc(C)cc(c1)C	0.95	1.0
Compound_701	NCCCCCCC(CN)C	0.75	1.0
Compound_702	COC(=O)[C@H](Oc1ccc(cc1)O)C	0.87	1.0
Compound_703	C=CC(C(=O)O)(OC(=O)Nc1cc(Cl)cc(c1)Cl)C	0.85	1.0
Compound_704	Clc1ccc(cc1)C(Cl)Cl	0.9	1.0
Compound_705	Clc1ccc(c(c1)N)Cl	0.97	1.0
Compound_706	O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1	0.02	0.0
Compound_707	O=C1NC(=O)C(N1)(c1ccc(cc1)C)c1ccccc1	0.15	0.0
Compound_708	CC(=O)NCc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_709	OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C	0.0	0.0
Compound_710	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)[C@H](O)C)C)NC(=O)[C@H](CS)N	0.02	0.0
Compound_711	OC(=O)CSCC(C(=O)O)N	0.01	0.0
Compound_712	CCN1C(=CC(=O)OCC)SC(C1=O)N1CCCCC1	0.06	0.0
Compound_713	Brc1cc2Oc3cc(Br)c(cc3Oc2cc1Cl)Cl	1.0	1.0
Compound_714	Oc1ccc(c(c1)C)Cl	0.99	1.0
Compound_715	CC(c1c(N=C=O)c(cc(c1N=C=O)C(C)C)C(C)C)C	0.69	1.0
Compound_716	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CS)NC(=O)[C@H](CCC(=O)O)N	0.02	0.0
Compound_717	OCCC(c1ccccc1)NC(=O)C1CCC(CC1)(F)F	0.16	0.0
Compound_718	Nc1cccc(c1)N(=O)=O	0.96	1.0
Compound_719	CCC(C(CO)C)O	0.8	1.0
Compound_720	CCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_721	COc1ccc(cc1)C(=O)C	0.94	1.0
Compound_722	NCCCCCCCCCCCC(=O)O	0.01	0.0
Compound_723	OCCCCCCC#N	0.97	1.0
Compound_724	ClCCOC(=O)OC(C)C	0.9	1.0
Compound_725	CC(=C)C(=O)OCC1CCCO1	0.95	1.0
Compound_726	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(CO)CO	0.29	0.0
Compound_727	OC(=O)c1nccnc1N	0.03	0.0
Compound_728	Clc1ccc(cc1)OS(=O)(=O)c1ccccc1	0.97	1.0
Compound_729	NNC(=S)Nc1ccccc1	0.57	1.0
Compound_730	CSC(=NO)C(=O)N(C)C	0.66	1.0
Compound_731	COc1ccc(cc1)Br	0.98	1.0
Compound_732	NCCCC(C(=O)O)(C(F)F)N	0.01	0.0
Compound_733	C=CC(=O)OC1C=CC2C1C1CCC2C1	0.99	1.0
Compound_734	FC(C(C1(F)C(F)(F)C(F)(S(=O)(=O)O)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F	0.9	1.0
Compound_735	COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C(=O)C3(CC(C(C2C)OC2OC(C)CC(C2O)N(C)C)C)CO3)C)OC(C1O)C	0.01	0.0
Compound_736	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC	0.4	0.0
Compound_737	OP(=O)(OCC(COP(=O)(O)O)(CSCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CSCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O	0.77	1.0
Compound_738	Cc1ccccc1Cc1ccccc1	0.94	1.0
Compound_739	C=CCOC(=O)OCC=C	0.93	1.0
Compound_740	c1ccc(nc1)c1ccccn1	0.99	1.0
Compound_741	Nc1ccc(c(c1F)F)F	0.98	1.0
Compound_742	NC(=O)NCO	0.52	1.0
Compound_743	CC(OOC(C)(C)C)(C)C	0.94	1.0
Compound_744	Cc1cc(N)c2c(n1)cccc2	0.94	1.0
Compound_745	Cc1ccc(c(c1O)C)C	0.98	1.0
Compound_746	CC1=C(CC2CC1C2(C)C)P(=S)(SP(=S)(C1=C(C)C2CC(C1)C2(C)C)SC1=C(C)C2CC(C1)C2(C)C)SC1=C(C)C2CC(C1)C2(C)C	0.71	1.0
Compound_747	[O]N1C(C)(C)CC(=O)CC1(C)C	0.47	0.0
Compound_748	CCC(C(=O)c1ccc(cc1)N1CCOCC1)(N(C)C)Cc1ccccc1	0.05	0.0
Compound_749	CC(C#N)NC=O	0.59	1.0
Compound_750	Clc1cc2SC(=C3Sc4c(C3=O)c(C)cc(c4)Cl)C(=O)c2c(c1)C	0.82	1.0
Compound_751	OCC(OCn1cnc2c1[nH]c(N)nc2=O)COC(=O)C	0.0	0.0
Compound_752	CCOC(=O)c1ccc(c(c1)O)O	0.96	1.0
Compound_753	O=C([C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C)Nc1cccc(c1)C(=O)O	0.01	0.0
Compound_754	CC(CCCCCC(=O)OCC(COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C)C	0.65	1.0
Compound_755	OCCOCCN1CCN(CC1)CC(CN1c2ccccc2Sc2c1cccc2)C	0.03	0.0
Compound_756	O=N(=O)c1cc(Cl)c(c(c1)Cl)N	0.74	1.0
Compound_757	Cc1cc(ccc1Oc1ccc(cc1)S(=O)(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C	0.36	0.0
Compound_758	ClCC(=O)N1C(=O)Cc2c1cc(cc2)C(=O)OC	0.15	0.0
Compound_759	C#CC1(O)CCC2C1(C)CCC1C2CCC2=C1CCC(=O)C2	0.03	0.0
Compound_760	CCOC(=O)COc1ccc2c(c1)oc(=O)c(c2C)CCN(CC)CC	0.22	0.0
Compound_761	FC(C(Br)(F)F)(C(F)(F)F)Br	0.99	1.0
Compound_762	OC1CN2CCC1CC2	0.01	0.0
Compound_763	CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1	0.05	0.0
Compound_764	CCCCCCCCCCCC=CC	0.94	1.0
Compound_765	SCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_766	NCCNCCS(=O)(=O)O	0.04	0.0
Compound_767	OC(=O)c1ccc(c(c1Cl)C)S(=O)(=O)C	0.39	0.0
Compound_768	Clc1ccccc1C(c1ccccc1)(c1ccccc1)Cl	0.88	1.0
Compound_769	OC(=O)c1cc(Cl)c(c(c1Cl)C(=O)N)Cl	0.32	0.0
Compound_770	CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C	0.95	1.0
Compound_771	CCOP(=O)(OC(=CBr)c1ccc(cc1Cl)Cl)OCC	0.9	1.0
Compound_772	CCCCCCCCC=CCCCCCCCC(=O)N	0.59	1.0
Compound_773	C[N+]1(C)CCCCC1	0.1	0.0
Compound_774	OCC[N+](C)(C)C	0.01	0.0
Compound_775	CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C	0.99	1.0
Compound_776	O=C1CCC2(C(=C1)C(=CC1[C@@H]2CCC2([C@H]1CC[C@]2(O)C(=O)C)C)Cl)C	0.39	0.0
Compound_777	Clc1ccc(cc1)c1cc(Cl)cc(c1)Cl	0.95	1.0
Compound_778	NNc1ccc(cc1)S(=O)(=O)O	0.93	1.0
Compound_779	O=C(c1ccccc1)OOC(=O)c1ccccc1	0.07	0.0
Compound_780	OC[C@@H]1N=C(N)N2[C@@]3([C@H]1NC(=N3)N)C(O)(O)C(C2)OS(=O)(=O)O	0.05	0.0
Compound_781	OC1C(C)(C)C(C1(C)C)O	0.8	1.0
Compound_782	COc1cc(C=CC(=O)O)ccc1O	0.89	1.0
Compound_783	ClC=C(Cl)Cl	0.98	1.0
Compound_784	N#CCC(CC(C#N)C)(C)C	0.93	1.0
Compound_785	CCCCCCCC(=O)NCCCCC(C(=O)O)N	0.02	0.0
Compound_786	NCCC[C@@H](CC(=O)NC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)C(=CNC(=O)N)NC1=O)[C@H]1CCN=C(N1)N)N	0.01	0.0
Compound_787	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)OC(OC(=O)OC1CCCCC1)C	0.01	0.0
Compound_788	CC(=C)C(=O)OCCNC(C)(C)C	0.1	0.0
Compound_789	O=S1(=O)c2ccccc2Nc2c1cccc2	0.95	1.0
Compound_790	CC(=O)CC(=O)Nc1cc(Cl)c(cc1C)NC(=O)CC(=O)C	0.67	1.0
Compound_791	CC(OC(=O)c1ccccc1)CNC1CCCCC1	0.03	0.0
Compound_792	OC(=O)CC[N](CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)C	0.03	0.0
Compound_793	CCOC(=O)c1nnn(c1)Cc1c(F)cccc1F	0.34	0.0
Compound_794	CC(Cc1ccc(cc1)O)N	0.05	0.0
Compound_795	CC(Cl)(Cl)Cl	0.97	1.0
Compound_796	OC1C(CC2C1(C)CCC1C2CCC2C1(C)CC1OC1C2)N1CCCC1	0.01	0.0
Compound_797	C[S](=O)=O	0.89	1.0
Compound_798	Clc1cc(Cl)c(c(c1Cl)O)Cl	0.88	1.0
Compound_799	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)(O)O)C	0.3	0.0
Compound_800	OCC(OB(OC(CO)CO)OC(CO)CO)CO	0.42	0.0
Compound_801	CN(CCCN1c2ccccc2Sc2c1nccc2)C	0.0	0.0
Compound_802	Clc1ccc(c(c1)Cl)F	0.94	1.0
Compound_803	O=C([C@@H](c1cscc1)C(=O)O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.02	0.0
Compound_804	OC(=O)Cc1ccc(cc1)O	0.81	1.0
Compound_805	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O	0.72	1.0
Compound_806	OCCOC(=O)C=C	0.97	1.0
Compound_807	CCOC(=O)C(C(=O)OCC)CC(=C)c1ccc(cc1F)F	0.62	1.0
Compound_808	OCC(CC(=C)c1ccc(cc1F)F)CO	0.7	1.0
Compound_809	CN(C=Nc1ccc(cc1C)Cl)C	0.59	1.0
Compound_810	C=CC(CCC=C(C)C)C	0.46	0.0
Compound_811	CCCCC(COCCOCCO)CC	0.97	1.0
Compound_812	Oc1ccccc1C(=O)c1ccccc1	1.0	1.0
Compound_813	Cc1onc(c1)NS(=O)(=O)c1ccc(c(c1)Cl)N	0.02	0.0
Compound_814	Oc1ccc(cc1)Cc1ccccc1	0.4	0.0
Compound_815	COC(=O)C(C(=O)OC)CCn1cnc2c1nc(N)nc2Cl	0.04	0.0
Compound_816	OC(=O)c1ccc(o1)C(=O)O	0.21	0.0
Compound_817	COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C	0.02	0.0
Compound_818	C1C=CC=C1	0.86	1.0
Compound_819	OC1C(O)C(OC1[n+]1cccc(c1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)OP(=O)(O)[O-])n1cnc2c1ncnc2N)[O-])[O-]	0.01	0.0
Compound_820	Clc1ccccc1C(Cl)(Cl)Cl	0.79	1.0
Compound_821	CCOC(=O)C1=C(O)c2c(S(=O)(=O)N1)cccc2	0.04	0.0
Compound_822	OCC(CO)N	0.17	0.0
Compound_823	CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C	0.47	0.0
Compound_824	CC(CN(C(=O)CCCCC(=O)N(CC(O)C)CC(O)C)CC(O)C)O	0.17	0.0
Compound_825	CCCC1CN(C(C1)C(=O)NC(C1OC(S(=O)C)C(C(C1O)O)O)C(Cl)C)C	0.02	0.0
Compound_826	CCCCCCP(=O)(CCCCCC)CCCCCCCCO	0.95	1.0
Compound_827	CC1CC2=C(C1)CCCCCCCCCC2	0.86	1.0
Compound_828	CN(c1nc(nc(n1)N(C)C)N(C)C)C	0.01	0.0
Compound_829	NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)N)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O	0.0	0.0
Compound_830	N#CCCNCC(O)C	0.53	1.0
Compound_831	BrC1C=CC=CC=CCC(C(CC1)Br)Br	0.97	1.0
Compound_832	CCCCBr	0.96	1.0
Compound_833	CCCCOCC(COc1ccccc1)O	0.98	1.0
Compound_834	BrCC#N	0.89	1.0
Compound_835	CCC(C(C)C)C=CC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C	0.94	1.0
Compound_836	CC(=O)C(C)C	0.96	1.0
Compound_837	OCCNC(=O)c1c(I)c(NC(=O)CNC(=O)c2c(I)c(C(=O)NC)c(c(c2I)N(C(=O)C)C)I)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_838	CNC(=O)N	0.09	0.0
Compound_839	OCCN(CCO)CCO	0.75	1.0
Compound_840	OC[C@@H]1[C@@H](O)CC(C1=C)n1cnc2c1[nH]c(N)nc2=O	0.0	0.0
Compound_841	CCCCC(COC(=O)C)CC	0.95	1.0
Compound_842	CCCCOC(=O)c1ccccc1C(=O)O	0.92	1.0
Compound_843	O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)c1cc2ccccc2cc1O	0.21	0.0
Compound_844	CC(C[C@@H](B(O)O)NC(=O)[C@@H](NC(=O)c1cnccn1)Cc1ccccc1)C	0.1	0.0
Compound_845	CC(=O)NC(Cc1ccccc1)(C)C	0.22	0.0
Compound_846	OCC1COC(=O)O1	0.87	1.0
Compound_847	CNC=O	0.69	1.0
Compound_848	ClCC(=O)CCl	0.94	1.0
Compound_849	CC(=O)OC(C(=O)Nc1c(I)c(C(=O)Cl)c(c(c1I)C(=O)Cl)I)C	0.67	1.0
Compound_850	CCCCCCCCCCCCCCCCCCCCCC(=O)N	0.79	1.0
Compound_851	CCCCOc1cccc(c1F)F	0.93	1.0
Compound_852	ICCCCCCCCCCI	0.99	1.0
Compound_853	O=C=Nc1ccc(cc1)Cl	0.36	0.0
Compound_854	CCOc1cc(N)ccc1NC(=O)C	0.19	0.0
Compound_855	OCC(CNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N)I)O	0.01	0.0
Compound_856	CC(=O)ON(=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)(C)C	0.13	0.0
Compound_857	Clc1cc2NC(CC3CCCC3)NS(=O)(=O)c2cc1S(=O)(=O)N	0.01	0.0
Compound_858	CCC(c1ccc(cc1)Oc1cc(Nc2ccccc2)c2c3c1[nH]c(=O)c(c3c1c(c2=O)cccc1)C(=O)c1ccccc1)(C)C	0.74	1.0
Compound_859	Brc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C	0.03	0.0
Compound_860	CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C	0.96	1.0
Compound_861	CC(=O)Nc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.07	0.0
Compound_862	CCC(OC(=O)CCl)C	0.97	1.0
Compound_863	Clc1cc(Cl)c(c(n1)Cl)Cl	1.0	1.0
Compound_864	COc1ccc2c(c1)C(=O)OC(=O)C2(C)C	0.93	1.0
Compound_865	O=C1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.96	1.0
Compound_866	CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(c1OC)Br	0.0	0.0
Compound_867	O=C(NS(=O)(=O)O)OCC1N=C(N)N2C3(C1NC(=N3)N)C(O)(O)CC2	0.04	0.0
Compound_868	O[C@H]1C[C@H](N(C1)C(=O)C)C(=O)O	0.01	0.0
Compound_869	CCCC=C	0.97	1.0
Compound_870	CC(=O)OCCC1=CCC2CC1C2(C)C	0.38	0.0
Compound_871	CC(=O)OCCOCn1cnc2c1[nH]c(NC(=O)C)nc2=O	0.0	0.0
Compound_872	O=C(O[C@H]1CCC2([C@H](C1(C)C)CCC1([C@@H]2C(=O)C=C2[C@@]1(C)CCC1(C2C[C@](C)(CC1)C(=O)O)C)C)C)CCC(=O)O	0.08	0.0
Compound_873	N#Cc1ccc(cc1)Cl	0.97	1.0
Compound_874	CC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O	0.21	0.0
Compound_875	CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC)O)C)C(O)C	0.06	0.0
Compound_876	O=C1N(SC2CCCCC2)C(=O)c2c1cccc2	0.15	0.0
Compound_877	O=C(C(C(=O)C)/N=N/c1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)Nc1cc(C)c(cc1C)NC(=O)C(C(=O)C)/N=N/c1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C	0.33	0.0
Compound_878	CCNCC(=C)C	0.41	0.0
Compound_879	OC1CCC(CC1)C(C1CCC(=O)CC1)(C)C	0.35	0.0
Compound_880	O=C1C=CC(=c2[nH]c(=C3C=CC(=O)C=C3O)[nH]c(=C3C=CC(=O)C=C3O)[nH]2)C(=C1)O	0.12	0.0
Compound_881	N#CC1CC2C(N1C(=O)C(C13CC4CC(C1)CC(C3)(C4)O)N)C2	0.01	0.0
Compound_882	O=c1c2ccc3c4c2c(c(=O)n1CCc1ccccc1)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)CCc1ccccc1	0.03	0.0
Compound_883	NCCCNCCCOCCCCCCCC(C)C	0.4	0.0
Compound_884	O=C(c1ccccc1)OCc1ccccc1	0.96	1.0
Compound_885	N=C1CN(=O)=C(c2c(N1)ccc(c2)Cl)c1ccccc1	0.01	0.0
Compound_886	C=CC(=C)CCC=C(CCC=C(C)C)C	0.11	0.0
Compound_887	O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(F)F	0.83	1.0
Compound_888	Fc1cc(cc(c1F)Cl)C(F)(F)F	0.68	1.0
Compound_889	C[C@@H]1N(C)CCO[C@H]1c1ccccc1	0.01	0.0
Compound_890	BrCC(C)C	0.97	1.0
Compound_891	C=CCOC(=O)C(O)(C)C	0.73	1.0
Compound_892	COCCCOc1ccnc(c1C)CS(=O)c1nc2c([nH]1)cccc2	0.11	0.0
Compound_893	OCCNc1ccc(cc1N(=O)=O)N(CCO)CC	0.09	0.0
Compound_894	CCC(c1ccccc1)(C)C	0.97	1.0
Compound_895	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCCCC1)C	0.01	0.0
Compound_896	O=C(c1ccc(c(c1O)O)O)c1ccccc1	0.99	1.0
Compound_897	CC1CCOC(C1)c1ccccc1	0.93	1.0
Compound_898	Nc1ccc(c2c1C(=O)c1ccccc1C2=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)N	0.79	1.0
Compound_899	CC1OB(OB2OC(C)CC(O2)(C)C)OC(C1)(C)C	0.87	1.0
Compound_900	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CCO)C	0.04	0.0
Compound_901	COS(=O)(=O)OC	0.71	1.0
Compound_902	ClCC(C(=O)NO)(C)C	0.55	1.0
Compound_903	NC(=O)Nc1cccc(c1)N	0.48	0.0
Compound_904	COc1cc(ccc1O)C(=O)C	0.85	1.0
Compound_905	OCCNc1ccc(c(c1)O)C	0.03	0.0
Compound_906	ClC(=C)C(=C)Cl	0.98	1.0
Compound_907	O=C=NC(C)(C)C	0.94	1.0
Compound_908	Cc1nc2ccccc2nc1C	0.95	1.0
Compound_909	OC(=O)C(N(c1c(C)cccc1C)C(=O)C)C	0.2	0.0
Compound_910	Oc1ccc(cc1)C=CC(=O)c1ccc(cc1O)O	0.99	1.0
Compound_911	O=c1c2c([nH]c3c(c2=O)cccc3)c(=O)c2c1[nH]c1ccccc1c2=O	0.87	1.0
Compound_912	CCCCCCCCCCCCCCCCOCCO	0.98	1.0
Compound_913	CCNc1ccccc1	0.72	1.0
Compound_914	O=Cc1cccc(c1)O	0.99	1.0
Compound_915	CC=CC=O	0.98	1.0
Compound_916	Clc1c(Cl)c(C(=O)O)c(c(c1Cl)C(=O)O)Cl	0.66	1.0
Compound_917	Cc1ccc(cc1)C(C)(C)C	0.97	1.0
Compound_918	NC1=C(Cl)C(=O)c2c(C1=O)cccc2	0.21	0.0
Compound_919	Cc1ccc(c(c1)C(=O)O)n1nccn1	0.16	0.0
Compound_920	CC(=O)Nc1ccccc1O	0.54	1.0
Compound_921	CCCCCC(=O)c1ccc(cc1O)O	0.92	1.0
Compound_922	N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1	0.01	0.0
Compound_923	FC(C(F)(F)F)F	0.23	0.0
Compound_924	O=CNCCCN(C)C	0.12	0.0
Compound_925	OC(=O)CNC(=O)c1cc(O)ccc1O	0.09	0.0
Compound_926	ClC(=C)CN=C=S	0.83	1.0
Compound_927	COCCCN1CN(CCCOC)CN(C1)CCCOC	0.24	0.0
Compound_928	CCCCSP(SCCCC)SCCCC	0.93	1.0
Compound_929	NC(=O)CF	0.72	1.0
Compound_930	O=C=Nc1cccc2c1cccc2	0.73	1.0
Compound_931	ON=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)CC	0.09	0.0
Compound_932	Oc1ccc(cc1)c1cc(Cl)ccc1Cl	1.0	1.0
Compound_933	CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC	0.23	0.0
Compound_934	CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C1)(C)C	0.29	0.0
Compound_935	NC(=O)c1ccccc1O	0.04	0.0
Compound_936	Clc1ccc(cc1)C(c1ccccc1)O	0.93	1.0
Compound_937	Oc1cc(c2c(c1N=Nc1c(O)ccc3c1cccc3)cccc2)S(=O)(=O)O	0.98	1.0
Compound_938	CCCCC(COC(=O)c1ccc(cc1)Nc1nc(Nc2ccc(cc2)C(=O)OCC(CCCC)CC)nc(n1)Nc1ccc(cc1)C(=O)NC(C)(C)C)CC	0.04	0.0
Compound_939	COc1ccc(cc1S(=O)(=O)N)CC(=O)C	0.06	0.0
Compound_940	Clc1cccc(c1)Cl	0.96	1.0
Compound_941	OCCOc1ccc(cc1)OCCO	0.96	1.0
Compound_942	N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(c1ccc(cc1)Cl)Cl	0.94	1.0
Compound_943	CC(=NO)SC	0.64	1.0
Compound_944	Clc1ncc(cc1Cl)C(Cl)(Cl)Cl	0.98	1.0
Compound_945	CCCC(C(C(CCCOC(COC(=O)c1cc(C(=O)O)c(cc1C(=O)OCC(CCl)O)C(=O)OCC(CCl)O)CCl)(F)F)(F)F)(F)F	0.62	1.0
Compound_946	O=N(=O)c1ccc(c(c1)N)C	0.96	1.0
Compound_947	O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C	0.92	1.0
Compound_948	CC(=C)CCOC(=O)C	0.93	1.0
Compound_949	O=N(=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)N(=O)=O	1.0	1.0
Compound_950	CCCCCCCCCCn1cc[n+](c1C)CCCCCCCCCC	0.17	0.0
Compound_951	Brc1ccc(c(c1)Cl)F	0.97	1.0
Compound_952	FC(C(Cl)(F)F)(Cl)Cl	0.86	1.0
Compound_953	COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F	0.01	0.0
Compound_954	ClCC(C1CCc2c(O1)ccc(c2)F)O	0.87	1.0
Compound_955	CC(=O)Nc1ccc2c(c1)Cc1c2cccc1	0.93	1.0
Compound_956	OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O	0.02	0.0
Compound_957	CC(=C)C(=O)OCC1CO1	0.92	1.0
Compound_958	Cc1cc(cnc1)C(=O)O	0.09	0.0
Compound_959	CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.39	0.0
Compound_960	CCCCCC(c1ccc(cc1)O)c1ccc(cc1)O	0.99	1.0
Compound_961	CCSCSP(=O)(OCC)OCC	0.95	1.0
Compound_962	c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3	1.0	1.0
Compound_963	CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C	0.51	1.0
Compound_964	O=CCCC=O	0.72	1.0
Compound_965	COC(=O)C(CCl)F	0.97	1.0
Compound_966	CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O	0.96	1.0
Compound_967	CCCCC(C(=O)OOC(CC(C)(C)C)(C)C)CC	0.8	1.0
Compound_968	ClCCOC(=O)c1ccc(c(c1)NN=C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1cc(C)c(cc1C)NC(=O)C1=Cc2ccccc2C(=NNc2c(C)cccc2C(=O)OCCCl)C1=O)C	0.06	0.0
Compound_969	CNC(=O)CC#N	0.51	1.0
Compound_970	CCC#CC(C1(CC=C)C(=O)NC(=O)N(C1=O)C)C	0.15	0.0
Compound_971	COC(=O)NC(C(=O)O)C(C)C	0.25	0.0
Compound_972	CC1CCC(C2C1C=CC2O)C	0.76	1.0
Compound_973	OCCN1C(=O)C2C(C1=O)CC=CC2	0.03	0.0
Compound_974	O=C(C(=C)C)NCc1cc(cc(c1O)n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C	0.12	0.0
Compound_975	CCOC(=O)C(CC1CCC1)N	0.2	0.0
Compound_976	Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F	0.04	0.0
Compound_977	O=C1C=CC=CC1=c1[nH]c2c([nH]1)cccc2	0.04	0.0
Compound_978	CC1=CCCC(=CCCC=C(CC1)C)C	0.31	0.0
Compound_979	CCN(CC(=O)Nc1c(C)cccc1C(=O)OC)CC	0.02	0.0
Compound_980	Clc1c(Cl)cc(cc1Cl)C(Cl)(Cl)Cl	0.79	1.0
Compound_981	CC(NCCNC(C)C)C	0.13	0.0
Compound_982	COCC(=O)Nc1ccccc1	0.43	0.0
Compound_983	CC(=C)C(=O)OCCCCCCN1C(=O)C(=C(C1=O)C)C	0.26	0.0
Compound_984	OCCN(CC)CC	0.93	1.0
Compound_985	Cc1ccccc1Cc1ccccc1Cc1ccccc1	0.81	1.0
Compound_986	O=N(=O)c1cc(cc(c1Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.94	1.0
Compound_987	CCCCCC=C(C(=O)OC)C(=O)C	0.55	1.0
Compound_988	OC1CCCC1	0.96	1.0
Compound_989	OC(=O)CNCP(=O)(O)O	0.79	1.0
Compound_990	CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)C	0.01	0.0
Compound_991	Clc1ccc(c(c1)C(=O)N)O	0.26	0.0
Compound_992	N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(CSc1ccc(cc1)F)(O)C	0.22	0.0
Compound_993	CC(CCOc1ccc(cc1)NC(=S)Nc1ccc(cc1)OCCC(C)C)C	0.34	0.0
Compound_994	ClCC(c1ccc(c(c1)C)OC)(c1ccc(c(c1)C)OC)CCl	0.98	1.0
Compound_995	COC(=O)c1cc(F)ccc1N(=O)=O	0.94	1.0
Compound_996	CCOP(=S)(OC(C(Cl)(Cl)Cl)Cl)OCC	0.98	1.0
Compound_997	OC(=O)CCCCCCCCCCCCCCCCC(=O)O	0.87	1.0
Compound_998	ClC#N	0.98	1.0
Compound_999	CC1OC(C)OC(O1)C	0.45	0.0
Compound_1000	CCOP(=S)(OCC)Cl	0.96	1.0