Index	SMILES	Probability	Label
Compound_1	Clc1c(Cl)cc2c(c1Cl)C1=NC2=NC2=NC(=NC3=NC(=NC4=NC(=N1)c1c4c(Cl)c(c(c1Cl)Cl)Cl)c1c3c(Cl)c(c(c1Cl)Cl)Cl)c1c2c(Cl)c(c(c1Cl)Cl)Cl	0.2	0.0
Compound_2	CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)C1(Sc2c(N1)cccc2)S(=O)(=O)O	0.55	1.0
Compound_3	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C(CCCC)CC	0.93	1.0
Compound_4	N#Cc1ccc(cc1)CCCc1ccc(cc1)C#N	0.97	1.0
Compound_5	CCCCCP(=O)(Oc1ccccc1)Oc1ccccc1	0.98	1.0
Compound_6	N#N=C1C(=O)c2ccccc2C=C1S(=O)(=O)Cl	0.67	1.0
Compound_7	CCCCCCCCCCCCCCC(COC(=O)C(=C)C)C	0.99	1.0
Compound_8	CCCCCCCCCCC(OC(=O)C(=C)C)C	0.96	1.0
Compound_9	Cc1nccnc1OCCC=CCC	0.45	0.0
Compound_10	CCCCCCCCCCCCCCCN(=O)(C)C	0.77	1.0
Compound_11	CCCC(=O)OCCc1scnc1C	0.81	1.0
Compound_12	N#Cc1cccc2c1Cc1c2cccc1	0.98	1.0
Compound_13	CCCCCCCCCCCCCCC(OC(=O)C(=C)C)CCCCCCCCCCCC	0.96	1.0
Compound_14	O=N(=O)c1cc(cc(c1OC1=CC=CC(C1N(=O)=O)(Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.64	1.0
Compound_15	CCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCC	0.93	1.0
Compound_16	CCCCCCCCCCCCCCOC(=O)CCCC(=O)O	0.59	1.0
Compound_17	CCc1ccccc1NS(=O)(=O)c1cc(N=NC2C(=NN(C2=O)c2cc(ccc2Cl)S(=O)(=O)[O-])C)ccc1C	0.88	1.0
Compound_18	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCC	0.53	1.0
Compound_19	CCCCCCCCCC(=O)OCC1(COC(=O)CCCCCCC)COC(=O)CCCCC(=O)OC1	0.95	1.0
Compound_20	CCC(OCc1ccco1)OCc1ccco1	0.76	1.0
Compound_21	COC(=O)CCSCc1ccco1	0.82	1.0
Compound_22	CC(CCCCc1ccccn1)C	0.23	0.0
Compound_23	OCC=CC=C(CC(OC)(C)C)C	0.42	0.0
Compound_24	CCNc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	0.84	1.0
Compound_25	CN(c1ccc(cc1)C=C1C(=O)NC(=O)N(C1=O)C)C	0.18	0.0
Compound_26	NCCC[Si](OCCOCC)(OCCOCC)OCCOCC	0.47	0.0
Compound_27	OCC[N+](CCCS(=O)(=O)O)(CCO)C	0.08	0.0
Compound_28	CCCCCCCCCCCC[N+](COCC(CCCC)CC)(C)C	0.74	1.0
Compound_29	Clc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)c1ccc(cc1)N=NC(C(=O)Nc1ccc(cc1)Cl)C(=O)C	0.41	0.0
Compound_30	CC=CCOC(=O)C(CC)C	0.84	1.0
Compound_31	O=C1C(C)CC2=C1CCC(C2)C(C)(C)C	0.94	1.0
Compound_32	CC1COC2(C1)CCC(CC2)C(C)(C)C	0.51	1.0
Compound_33	CCCCCC=CCC=CCCCCCCCC(=O)NCCCN(CCCN)C	0.17	0.0
Compound_34	CC(COC1CCCCC1O)C	0.88	1.0
Compound_35	Clc1cc(N=Nc2c(O)ccc3c2c(N)ccc3)c(c(c1)S(=O)(=O)[O-])O	0.98	1.0
Compound_36	CCCCCCCCCCCCCCCC=CCC(C1=NC(CO1)(CO)CO)CC1=NC(CO1)(CO)CO	0.05	0.0
Compound_37	CCCCCCCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCC(=O)OCC1(COC(=O)CCCCCCCCCCCCCCCCC)COC(=N1)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	0.13	0.0
Compound_38	COCCCCOP(=O)(OCCCCOC)OCCCCOC	0.94	1.0
Compound_39	CCCCCCCCCCC(C[N+](CCO)(CCO)C)O	0.31	0.0
Compound_40	CCCCCCCCCCCCCCCCC(C[N+](CCO)(CCO)C)O	0.31	0.0
Compound_41	OCC1CCC(CO1)O	0.83	1.0
Compound_42	Nc1ccc(c(c1)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.98	1.0
Compound_43	CC(=CC1CC2CC1C=C2)C(O)C	0.7	1.0
Compound_44	CCCCCCCOC(=O)C(NC(=O)C)CCSC	0.4	0.0
Compound_45	CCCCCCCCOC(=O)C(NC(=O)C)CCSC	0.44	0.0
Compound_46	CCCCCCCCCCCCCCCOP(=O)OCCCCCCCCCCCCCCC	0.98	1.0
Compound_47	Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Cl	0.97	1.0
Compound_48	Oc1ccc(c(c1)O)N=Nc1cc(c(cc1C)Cl)S(=O)(=O)[O-]	0.95	1.0
Compound_49	CC=C(C(=O)OCC1CCCO1)C	0.78	1.0
Compound_50	Cc1ccc(n[nH+]1)Cl	0.98	1.0
Compound_51	OC(=O)CN(CC(=O)O)CC1OCC(OC1)CN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_52	CCCCCCCCCC(C(=O)OCC(CNc1ccc(cc1)Cc1ccc(cc1)N)O)(CCCCCCCCC)C	0.1	0.0
Compound_53	CCC(C1(CC)C(=O)NC(=O)NC1=O)C(C)C	0.06	0.0
Compound_54	OCC1OC(O)C(C(C1O)OC1OC(C(=O)O)C(C(C1O)O)O)NC(=O)C	0.02	0.0
Compound_55	CC1CCC2=C(C)C(=O)CC(C2C1)C(C)C	0.81	1.0
Compound_56	CCC(C(C(C(C(C)(C)C)C)C)C)O	0.88	1.0
Compound_57	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C1=NN(C(=O)C1CCC#N)c1cccc(c1)S(=O)(=O)O	0.31	0.0
Compound_58	CCCCCCCCC=CCCCCCCCC(=O)NCCN1CC[NH+](C1CCCCCCCC=CCCCCCCCC)C	0.02	0.0
Compound_59	CC(c1ccc(cc1)C(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)(C)C	0.97	1.0
Compound_60	CC(=O)Nc1ccc(cc1)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)NC(=O)C)S(=O)(=O)[O-]	0.95	1.0
Compound_61	CCCCCCCCCCCCCCCCCC(=NNc1ccc(c(c1)S(=O)(=O)O)OCC)C(=NNc1ccc(cc1S(=O)(=O)c1ccc(c(c1)C(=O)[O-])O)NC(=O)c1ccccc1)C	0.87	1.0
Compound_62	COc1cc(NC(=O)c2cccc(c2)NC(=O)Nc2cccc(c2)C(=O)Nc2cc(OC)c(cc2C)N=Nc2cc(C(=O)[O-])c(c(c2)S(=O)(=O)[O-])O)c(cc1N=Nc1cc(C(=O)[O-])c(c(c1)S(=O)(=O)[O-])O)C	0.95	1.0
Compound_63	OCCCCCCCC=CCC	0.95	1.0
Compound_64	CCCC=CCCCCCCO	0.96	1.0
Compound_65	COC(=O)C1=C(O)CCN(C1)Cc1ccccc1	0.02	0.0
Compound_66	CCCCCCCCC=CCCCCCCCC[N+](CCOCCO)(CCOCCO)C	0.49	0.0
Compound_67	N1CCOB2OCCNCCOB(OCC1)OCCNCCO2	0.17	0.0
Compound_68	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCC	0.36	0.0
Compound_69	OS(=O)(=O)c1cccc2c1nn[nH]2	0.49	0.0
Compound_70	OC1CCC(CC1C)C1CC(C)C2C(C1C)CCC2	0.22	0.0
Compound_71	N#Cc1ccc(cc1)NC(=O)Nc1ccc(cc1O)N	0.46	0.0
Compound_72	OCOCCOCCOCCOCO	0.92	1.0
Compound_73	OCOCOCCOCCOCCOCO	0.91	1.0
Compound_74	CCOC(C=CC1C(C)CCCC1(C)C)(OCC)C	0.93	1.0
Compound_75	CCSC(=O)CCCc1ccco1	0.96	1.0
Compound_76	CCCCCCCCCC(C(=O)OCC(CNCC1(C)CC(N)CC(C1)(C)C)O)(CCCCCCCCC)C	0.04	0.0
Compound_77	CCOC(=O)C=C(C(CC=C(C)C)C)C	0.8	1.0
Compound_78	Cc1ccc(c(c1)N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C)C	0.72	1.0
Compound_79	CCCCCCCOC(=O)CCCCCCCC=CCC=CCCCCC	0.88	1.0
Compound_80	CCCCC(COC(=O)c1nc(Cl)ccc1Cl)CC	0.45	0.0
Compound_81	CCCCCCCCCCC(=O)NCCC[N+](CC(=O)O)(C)C	0.01	0.0
Compound_82	CCCCCCCCC(S(=O)(=O)O)C(CCCCCCCC(=O)N(CCCC)CCCC)O	0.14	0.0
Compound_83	CCCCCCCCCCCCOCCOP(=O)(OCCOCCCCCCCCCCCC)OCCOCCCCCCCCCCCC	0.98	1.0
Compound_84	CCCCCCCCCCCCCCCCCCN(C(=O)NCCO)CO	0.46	0.0
Compound_85	CCOc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1cccc2	0.98	1.0
Compound_86	NCCNCC(N)N	0.17	0.0
Compound_87	O=C(OC(C(COC(=O)C(C)C)(C)C)C(C)C)CCCC(=O)OC(C(COC(=O)C(C)C)(C)C)C(C)C	0.79	1.0
Compound_88	O=C(OC(C(COC(=O)C(C)C)(C)C)C(C)C)CCCCC(=O)OC(C(COC(=O)C(C)C)(C)C)C(C)C	0.75	1.0
Compound_89	CCCCCCCCC(C(CCCCCCCC(=O)OC(C)C)SCl)SCl	0.92	1.0
Compound_90	CCOC(=O)NN=C(C1(N=N#N)C(O)CC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C	0.05	0.0
Compound_91	CCCC1CCC(CC1)c1ccc(cc1)c1ccc(cc1)C#N	0.84	1.0
Compound_92	CCCCCCC(CC=CCCCCCCCC(=O)NCCNCCO)O	0.39	0.0
Compound_93	NC(C(=O)O)Cc1cn(c2c1cccc2)S(=O)(=O)c1cccc2c1cccc2N(C)C	0.02	0.0
Compound_94	CCN(c1ccc(c(c1)C)N=Nc1ncc(s1)N(=O)=O)CC[n+]1ccccc1	0.56	1.0
Compound_95	OCCCC(=O)NCCCCCCNC(=O)CCCO	0.06	0.0
Compound_96	CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)C(C(C(=O)[O-])OC(=O)C)OC(=O)C)COC(=O)C(C(C(=O)O)OC(=O)C)OC(=O)C	0.14	0.0
Compound_97	CCCCCCCCC(=O)NCCN(CC(=C)C)CCN(CC(=C)C)CCN(CC(=C)C)CCN(CC(=C)C)CC(=C)C	0.22	0.0
Compound_98	O=C1c2cc3oc(nc3cc2C(=O)c2c1cccc2)Nc1cc2c(c3c1C(=O)c1ccccc1C3=O)[nH]c1c(c2=O)cccc1	0.15	0.0
Compound_99	CCCCCCCCCCCCCCCCCCNC(=O)Nc1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C)cc(c2)NC(=O)NC2CCCCC2)cc(c1)C	0.08	0.0
Compound_100	CCCCCC=CCC=CCCCCCCCC(=O)OCCN(CCOC=O)C=O	0.81	1.0
Compound_101	O=C(c1cccc(c1)C(=O)[O-])OCCCOC(=O)c1cccc(c1)C(=O)O	0.39	0.0
Compound_102	CCCCCCOCCN(c1ccc(cc1)N=Nc1ncc(s1)N(=O)=O)CC	0.67	1.0
Compound_103	COC[SiH](OC1CC2C(C1(C)CC2)(C)C)OC1CC2C(C1(C)CC2)(C)C	0.47	0.0
Compound_104	CCCCCCCCCCCCCCCC(=O)NCCCN(CCCN)C	0.63	1.0
Compound_105	OC1C=CC=CC1(CCc1ccccc1)C1CCCCC1	0.8	1.0
Compound_106	CC(=O)OC(C1CC2C=C(C1CC2C(C)C)C)C	0.5	0.0
Compound_107	O=C1NC(=O)CN1CCNCCNCCNCCNCCN1CC(=O)NC1=O	0.0	0.0
Compound_108	CCOCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.41	0.0
Compound_109	CCCCOCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.2	0.0
Compound_110	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC	0.85	1.0
Compound_111	CN1C=N[NH+](C1N=Nc1ccc(cc1)N(C)C)C	0.33	0.0
Compound_112	Nc1ncc(c(c1)C)N	0.36	0.0
Compound_113	CN1CC[NH+](CC1)C(=O)c1cc2cc(Br)ccc2cc1O	0.01	0.0
Compound_114	CC(CC(CNC(=O)OCCOCCOCCOC(=O)NCC(CC(CCNC(=O)OCCOC(=O)C(=C)C)C)(C)C)(C)C)CCNC(=O)OCCOC(=O)C(=C)C	0.17	0.0
Compound_115	CCC=CCCOC(=O)c1ccccc1NC(=O)C	0.32	0.0
Compound_116	OCCC(=O)CC1CC2CC1C=C2	0.82	1.0
Compound_117	Cc1ccc(cc1S(=O)(=O)Nc1ccccc1)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(c(c2N)N=Nc1ccc(cc1)N(=O)=O)S(=O)(=O)[O-]	0.97	1.0
Compound_118	OCCOCCOCCOCCOCCOCCCCCCCC(C)C	0.94	1.0
Compound_119	NCCNc1cccc2c1C(=O)c1c(C2=O)cccc1	0.03	0.0
Compound_120	CC(C1CCC(C2=C1CC(C2=O)C)C)C	0.68	1.0
Compound_121	OCC(CC1C2CCC(C1(C)C)C2)C	0.4	0.0
Compound_122	CC1(C)C2CCC(C1CC1CCCO1)C2	0.32	0.0
Compound_123	CN=C1Cc2ccccc2N(c2c1cccc2)C	0.03	0.0
Compound_124	ON=C(C(SC)(SC)C)C	0.75	1.0
Compound_125	SCCC[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC	0.96	1.0
Compound_126	CO[Si](CCCN1CCOCC1)(C)C	0.14	0.0
Compound_127	O=C(C[N+](C)(C)C)CC(=O)O	0.0	0.0
Compound_128	OCC(C1NCCO1)(CO)CO	0.02	0.0
Compound_129	Clc1ccc(cc1)Sc1ccc2c3c1cccc3c1n(c2=O)c2c(n1)cc(cc2)C	0.23	0.0
Compound_130	CC(COc1c(cccc1O)C=CC(=O)O)C	0.86	1.0
Compound_131	CC1OC(C(C1C)c1ccccc1)C	0.88	1.0
Compound_132	CCCCCCCCCCC(OCCc1ccccc1)OC	0.97	1.0
Compound_133	CCCCCCCCCCC(OCCC(CCC=C(C)C)C)OC	0.8	1.0
Compound_134	CCCCCCCCCCCCCCCCCCOCCOC(=O)CCC(C(=O)OCCOCCCCCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCC	0.46	0.0
Compound_135	O=C1OC2C(C1(C)Cl)CCCC2	0.79	1.0
Compound_136	CSc1ccc(cc1)C(=O)c1cccc(c1)C(C(=O)O)C	0.32	0.0
Compound_137	COC(=O)CCCC=CCC1C(O)CC(C1C#CC(C(CC1CCCCC1)F)O)O	0.45	0.0
Compound_138	Clc1ccc(cc1)Sc1ccc2c3c1cccc3c(=O)n1c2nc2c1cc(cc2)C	0.37	0.0
Compound_139	COCC(COCC(CO)(CO)CO)(CO)CO	0.57	1.0
Compound_140	CCCCc1ccc(cc1)Oc1nc(Nc2ccc(c(c2)N=NC2C(=O)N(N=C2C(=O)O)c2ccc(cc2)S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl	0.83	1.0
Compound_141	O=CNC(C(C)(C)C)C	0.71	1.0
Compound_142	CCc1ccccc1NS(=O)(=O)c1cc(N=Nc2c(N)ccc3c2ccc(c3)S(=O)(=O)[O-])ccc1C	0.81	1.0
Compound_143	Cn1nc(c(c1N(C(=O)c1ccccc1)C)C(=O)c1ccccc1F)C	0.48	0.0
Compound_144	CC(CC(NC(=O)C(=C)C)NC(=O)C(=C)C)C	0.3	0.0
Compound_145	NCCCCCCNC(=O)c1ccc(cc1)C(=O)O	0.01	0.0
Compound_146	CCCCCCCCCCCCCC(c1ccccc1)c1ccccc1	0.88	1.0
Compound_147	CCCCCCCCCC(c1ccccc1)c1ccccc1	0.88	1.0
Compound_148	COC12CCC(C3C1(C)CCC(C2(C)C)C3)C	0.54	1.0
Compound_149	CCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)O	0.72	1.0
Compound_150	O=C1C(=Cc2cccn2C)CCCC1=Cc1cccn1C	0.3	0.0
Compound_151	Oc1ccc(cc1)N=Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)N=Nc1ccc(cc1)O)S(=O)(=O)[O-]	0.99	1.0
Compound_152	O=CC(C(C(C(CO)O)O)OCc1ccccc1)O	0.24	0.0
Compound_153	CC(=O)Nc1cccc(c1)N=Nc1cc(N=Nc2ccc(cc2)S(=O)(=O)[O-])c(cc1O)O	0.72	1.0
Compound_154	CC(CC(=O)OC1CC(CC=C1C)C(=C)C)C	0.4	0.0
Compound_155	CC(CC(=O)OCC1=CCC(CC1)C(=C)C)C	0.66	1.0
Compound_156	COC(C(OCCc1ccccc1)O)OC	0.73	1.0
Compound_157	Clc1ccc(c(c1)Cl)C[N+](Cc1ccc(cc1Cl)Cl)(C)C	0.48	0.0
Compound_158	CCOC(=O)N(c1cc(NC(=O)c2ccccc2)c(cc1[N+]#N)OC)C	0.53	1.0
Compound_159	CC[n+]1ccc(c2c1cccc2)C=Cc1cc(c2c1c(C)ccc(c2)C(C)C)C	0.65	1.0
Compound_160	COCC(CN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CC=C)O	0.24	0.0
Compound_161	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)O	0.25	0.0
Compound_162	N#N=Nc1ccccc1c1ccccc1OC(=O)C	0.47	0.0
Compound_163	COc1ccc(cc1)C(=C1C=CC(=N)C(=C1)C(=O)O)c1ccc(c(c1)C(=O)O)N	0.54	1.0
Compound_164	OCCCO[Si](O[Si](OCCCO)(C)C)(C)C	0.59	1.0
Compound_165	CCC(=Cc1sc2c([n+]1CCC(=O)O)cc(cc2)Cl)C=c1sc2c(n1CCC(=O)O)cccc2	0.02	0.0
Compound_166	CCOc1ccc(cc1S(=O)(=O)O)CNc1ccc(cc1)C=C1C(=NN(C1=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O)C	0.43	0.0
Compound_167	OCC(COOOCC(CO)O)O	0.37	0.0
Compound_168	CCCCCCCCCC(COC(=O)C(=C)C)C	0.99	1.0
Compound_169	CCCCCCCCCCC(COC(=O)C(=C)C)C	0.99	1.0
Compound_170	OCCSCC=CCCC=CC	0.91	1.0
Compound_171	O=C1C=CC2(C(=C1)CCC1C2(Cl)C(O)CC2(C1CC(C2(O)C(=O)COP(=O)(O)O)C)C)C	0.22	0.0
Compound_172	CC(C1CCCOC1=O)CCCC(C)C	0.57	1.0
Compound_173	CCCCCCCCC(Cc1ccc(cc1)C(C)C)C=O	0.71	1.0
Compound_174	CCCC(=O)c1cc(F)ccc1OCC1CO1	0.89	1.0
Compound_175	COc1ccc(cc1)N=Nc1c(O)c2c(N=Nc3cc(N=Nc4ccc(cc4)Nc4ccc(cc4S(=O)(=O)[O-])N(=O)=O)c(cc3O)O)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.99	1.0
Compound_176	CCCCOc1cc([N+]#N)c(cc1c1ccc(cc1)OC)OCCCC	0.69	1.0
Compound_177	CCCCCCC(CC=CCCCCCCCC(=O)NCC[N+](CCC[N+](C)(C)C)(C)C)O	0.02	0.0
Compound_178	[O-]C(=O)C(S)(O)C	0.16	0.0
Compound_179	CCCCCCCCCCCCCCCCCC[NH2+]C(CCOCCO)CCOCCO	0.36	0.0
Compound_180	CCCCCCCCCCCCCC(=O)OCC1(OC2OC(CO)C(C(C2OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(C(C1OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)CO	0.35	0.0
Compound_181	CCCCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCCCC)C(OC(C1O)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)CO	0.33	0.0
Compound_182	C=CC(=O)OC(COC(COCC(OC(=O)C=C)C)COCC(OCC(OC(=O)C=C)C)C)C	0.73	1.0
Compound_183	Nc1ccc(nc1)NCc1ccc(n1C)C	0.03	0.0
Compound_184	Nc1c2cc(cc(c2ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.99	1.0
Compound_185	O=C=NC1CCCCC1Cc1ccc(c(c1)N=C=O)C	0.33	0.0
Compound_186	O=C=NC1CCCCC1Cc1cccc(c1C)N=C=O	0.31	0.0
Compound_187	NC1CCCCC1Cc1ccc(c(c1)N)C	0.21	0.0
Compound_188	OCC(COC(=O)CCC(=O)O)O	0.38	0.0
Compound_189	Clc1ccc(c(c1)N(=O)=O)N=NC1C(=NN(C1=O)c1ccccc1)C(=O)N	0.24	0.0
Compound_190	CCOc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccccc1N(=O)=O	0.17	0.0
Compound_191	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC1(CO)COC(N1)CCCCCCCCCCCC=CCCCCCCCC	0.2	0.0
Compound_192	CCC(COCCc1ccccc1)C	0.95	1.0
Compound_193	O=CC(CC1=CCCCCCC1)C	0.96	1.0
Compound_194	CC1CC2(C(C1)(C)C)CC(C(=O)O2)C	0.41	0.0
Compound_195	CC(=CCCC(CC(=C)C)(O)C)C	0.14	0.0
Compound_196	CC(=CCCC(OC(=O)C)(CC(=C)C)C)C	0.57	1.0
Compound_197	Fc1ccc(c(c1)c1ccc(cc1)c1ccccc1)O	0.99	1.0
Compound_198	C=CN(C(=O)NC#C)C=C	0.45	0.0
Compound_199	CCCCCCCCCCCCCC(=O)OCC1CCCO1	0.95	1.0
Compound_200	CC1OC(=O)CC(C1)C1=C(C)CCCC1(C)C	0.55	1.0
Compound_201	CC(COC(=O)C1(C)CCC2=C(C1)C(C)(C)CCC2)C	0.67	1.0
Compound_202	CC(C1C=CC2=CC(=O)CC(C2(C1)C)C)C	0.99	1.0
Compound_203	C=CC(CC(CC(C)C)O)C	0.48	0.0
Compound_204	CCCCCCCCCCCCCCCCCC(=O)NC(=O)c1ccc(cc1)C(=O)[O-]	0.04	0.0
Compound_205	COc1cc(OC)cc(c1C(=O)C=CC(=O)O)OC	0.69	1.0
Compound_206	CCC1(O)CCC2C(C1OC(=O)C=C)O2	0.85	1.0
Compound_207	CCCCC(COC(=O)C1CCCC1)CC	0.97	1.0
Compound_208	CCC(=CCC1CC=C(C1(C)C)C)COC(=O)C	0.95	1.0
Compound_209	COCCC1C(C)CCC2C1(C)CCCC2(C)C	0.61	1.0
Compound_210	CCOC(=O)CC1C(C)CCC2C1(C)CCCC2(C)C	0.71	1.0
Compound_211	OCCN1CCCC(C1)CO	0.16	0.0
Compound_212	C=CCC1CC2CC1C1C2CC(C(C1)O)(C)O	0.73	1.0
Compound_213	CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C	0.85	1.0
Compound_214	O=C1c2cc(ccc2c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c2c(C1=O)cc(cc2)N(=O)=O)N(=O)=O	1.0	1.0
Compound_215	CCC(CCCCCCc1ccc(cc1)S(=O)(=O)[O-])CC	0.46	0.0
Compound_216	CC(=O)C(C(=O)Nc1ccc(c(c1)S(=O)(=O)O)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-])N=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.82	1.0
Compound_217	CCCCCCCCCCCCCCCCCC(=O)OCC1OC(C(C1OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC1C([O-])OC(C(C1O)O)CO	0.08	0.0
Compound_218	Clc1nc(nc(n1)Nc1cccc(c1)P(=O)([O-])[O-])Nc1ccc(c(c1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1S(=O)(=O)[O-])Oc1c(=N2)c(Cl)c2c(=Nc3c(O2)c(c(cc3)Nc2ccc(c(c2S(=O)(=O)[O-])S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2cccc(c2)P(=O)([O-])[O-])S(=O)(=O)[O-])c1Cl	0.87	1.0
Compound_219	[O-]S(=O)(=O)c1ccc(c(c1)N1N=C(C(C1=O)N=Nc1cc(ccc1S(=O)(=O)[O-])Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2cc(ccc2Cl)S(=O)(=O)[O-])C)S(=O)(=O)[O-])nc(n1)Cl)C)Cl	0.56	1.0
Compound_220	OS(=O)(=O)c1ccc(cc1N=NC1C(=O)N(N=C1C(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])NC(=O)Nc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2ccc(c(c2)N=NC2C(=O)N(N=C2C(=O)[O-])c2ccc(cc2)S(=O)(=O)[O-])S(=O)(=O)O)nc(n1)Cl	0.77	1.0
Compound_221	Clc1nc(nc(n1)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1ccc(c(c1)N=NC1C(=NN(C1=O)c1ccccc1Cl)C(=O)O)S(=O)(=O)O)Nc1ccc(c(c1)N=NC1C(=NN(C1=O)c1ccccc1Cl)C(=O)[O-])S(=O)(=O)O	0.57	1.0
Compound_222	CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(C(C1OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)OC1C([O-])OC(C(C1O)O)CO	0.16	0.0
Compound_223	OCC1OC(C(C(C1O)O)O)C1(O)C(=C(C=C2C(=O)C(=C(C(C2=O)(O)C2OC(CO)C(C(C2O)O)O)O)C(=O)C=Cc2ccc(cc2)O)C(=O)C(=C1O)C(=O)C=Cc1ccc(cc1)O)O	0.52	1.0
Compound_224	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc(c(c1C(=O)CCCCCCCCC(=O)c1c(ccc(c1OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.93	1.0
Compound_225	OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(OC2OC(COC3OC(C(C3O)O)CO)C(C(C2O)O)O)(CCC=C(C)C)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O	0.1	0.0
Compound_226	OCC1OC(OC2c3ccc(cc3)Oc3cc4C(NC(=O)C(NC(=O)C2NC(=O)C(c2ccc(cc2)OC2OC(C)C(C(C2O)O)O)NC)c2ccc(cc2)O)C(=O)NC2C(=O)NC(Cc5c(cc(Oc(c3OC3OC(CO)C(C(C3OC3CC(N)C(C(O3)C)O)O)O)c4)c(Cl)c5)OC3CC(N)C(C(O3)C)O)C(=O)NC(c3c(c4cc2ccc4O)c(O)cc(c3)O)C(=O)O)C(C(C1O)O)O	0.03	0.0
Compound_227	OC(CN(c1ccc(cc1)Cc1ccc(cc1)N(CC(COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)(C)C)O)CC(COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)(C)C)O)CC(COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)(C)C)O)COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)(C)C	0.15	0.0
Compound_228	OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCNC(c2ccccc2)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O	0.02	0.0
Compound_229	OCOC(C(C(CO)O)O)OC1OC(CO)C(C(C1O)O)OC1OC(O)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)OC1OC(O)C(C(C1O)O)O	0.48	0.0
Compound_230	Clc1nc(nc(n1)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1ccc(c(c1)N=NC1C(=O)N(N=C1C(=O)O)c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc(c(c1)N=NC1C(=O)N(N=C1C(=O)[O-])c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.6	1.0
Compound_231	[O-]C(=O)COc1cc(N=Nc2c(O)c3ccc(cc3cc2S(=O)(=O)[O-])Nc2ccc(cc2)NC(=O)OCCOC(=O)Nc2ccc(cc2)Nc2ccc3c(c2)cc(c(c3O)N=Nc2cc(OCC(=O)[O-])c(c3c2cccc3)N=Nc2ccc(cc2)C(=O)Nc2ccc(c(c2)C(=O)[O-])O)S(=O)(=O)[O-])c2c(c1N=Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)C(=O)[O-])O)cccc2	0.96	1.0
Compound_232	OC(CN1C(=O)C2(OC31CCCCCCCCCCC3)CC(C)(C)NC(C2)(C)C)COCC(COCC(CN1C(=O)C2(OC31CCCCCCCCCCC3)CC(C)(C)NC(C2)(C)C)O)(COCC(CN1C(=O)C2(OC31CCCCCCCCCCC3)CC(C)(C)NC(C2)(C)C)O)COCC(CN1C(=O)C2(OC31CCCCCCCCCCC3)CC(C)(C)NC(C2)(C)C)O	0.02	0.0
Compound_233	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1c(Cc2c(OS(=O)(=O)c3cccc4c3C=CC(=N#N)C4=O)c(OS(=O)(=O)c3cccc4c3C=CC(=N#N)C4=O)c(c(c2C(=O)c2ccccc2)OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3=O)OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3=O)c(C(=O)c2ccccc2)c(c(c1OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.86	1.0
Compound_234	OS(=O)(=O)c1ccc(cc1Nc1nc(nc(n1)Cl)Nc1ccc(cc1S(=O)(=O)O)NC(=O)Nc1ccc(c(c1)S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cc(N=NC2C(=O)N(N=C2C(=O)O)c2ccc(cc2)S(=O)(=O)O)ccc1S(=O)(=O)O)N=NC1C(=O)N(N=C1C(=O)O)c1ccc(cc1)S(=O)(=O)O	0.78	1.0
Compound_235	[O-]S(=O)(=O)c1cc2cc(ccc2c(c1N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])O)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])c2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccc3c(c2S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)Cl	0.95	1.0
Compound_236	ClCCN1C(=O)OC2(C1=O)C1N(C)c3c(C41CCN1C4C(C2OC(=O)C)(CC)C=CC1)cc(c(c3)OC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC	0.03	0.0
Compound_237	OCC(C(C1NC(=O)C2CC(CN2C(=O)C(CC(=O)N)NC(=O)C2CS(=O)c3c(CC(NC1=O)C(=O)NCC(=O)NC(C(CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)O)C)O	0.01	0.0
Compound_238	Clc1nc(nc(n1)Nc1cc(c(cc1S(=O)(=O)[O-])NC1(Cl)C=CC2=Nc3c(OC2=C1S(=O)(=O)[O-])c(Cl)c1c(c3)Oc2c(N1)ccc(c2S(=O)(=O)[O-])Nc1cc(c(cc1S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Nc1cccc(c1)P(=O)(O)O)S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1cccc(c1)P(=O)(O)O	0.57	1.0
Compound_239	[O-]S(=O)(=O)c1ccc(cc1N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])C)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2cc(Cl)c(cc2Cl)S(=O)(=O)[O-])C)S(=O)(=O)[O-])nc(n1)Cl	0.58	1.0
Compound_240	CCCCCCCCCCCCCCCC(=O)OCC1OC(C(C1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC1C([O-])OC(C(C1O)O)CO	0.08	0.0
Compound_241	CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC	0.06	0.0
Compound_242	OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)(CCC=C(C)C)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O	0.08	0.0
Compound_243	Clc1nc(Nc2ccc(cc2)Nc2nc(Cl)nc(n2)Nc2c(O)c3c(cc2S(=O)(=O)[O-])cc(cc3N=Nc2ccc3c(c2S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.93	1.0
Compound_244	COCCCN(c1nc(nc(n1)N(C1CC(C)(C)NC(C1)(C)C)CCCOC)N(CCNc1nc(nc(n1)N(C1CC(C)(C)NC(C1)(C)C)CCCOC)N(C1CC(C)(C)NC(C1)(C)C)CCCOC)CCOC(=O)CCC(=O)OCCN(c1nc(nc(n1)N(C1CC(C)(C)NC(C1)(C)C)CCCOC)N(C1CC(C)(C)NC(C1)(C)C)CCCOC)CCNc1nc(nc(n1)N(C1CC(C)(C)NC(C1)(C)C)CCCOC)N(C1CC(C)(C)NC(C1)(C)C)CCCOC)C1CC(C)(C)NC(C1)(C)C	0.01	0.0
Compound_245	[O-]C(=O)CCN(CCN(CCC(=O)O)CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O	0.01	0.0
Compound_246	CC(CP(c1ccccc1)C(COCC(OP(Oc1ccccc1)OC(COCC(OP(Oc1ccccc1)OC(COCC(OP(Oc1ccccc1)Oc1ccccc1)C)C)C)C)C)C)OC(CP(c1ccccc1)C(COCC(OP(Oc1ccccc1)OC(COCC(OP(Oc1ccccc1)OC(COCC(OP(Oc1ccccc1)Oc1ccccc1)C)C)C)C)C)C)C	0.95	1.0
Compound_247	Cl[N-]S(=O)(=O)c1ccc(cc1)C	0.95	1.0
Compound_248	NC(C(=O)OC(=O)N)CS	0.03	0.0
Compound_249	C=CCC1C(=O)CC(=C1C)OC(=O)C1C(C1(C)C)C=C(C)C	0.5	0.0
Compound_250	CC1NCC(NC1)C	0.02	0.0
Compound_251	N#Cc1cc(ccc1Cl)N(=O)=O	0.94	1.0
Compound_252	O=CC=Cc1ccc(cc1C)C(C)(C)C	0.97	1.0
Compound_253	CC1CNCC(N1)C	0.04	0.0
Compound_254	OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2	0.12	0.0
Compound_255	CCCCCC(=O)OCC(CC)C	0.92	1.0
Compound_256	C=CC(=O)OCC(OCC(OCC(OC(=O)C=C)C)C)C	0.6	1.0
Compound_257	CCC(C(=O)Br)Br	0.99	1.0
Compound_258	CCCCC(=O)C=CC	0.69	1.0
Compound_259	Cc1sc(c(c1)C(=O)C)C	0.86	1.0
Compound_260	O=C([C@@H]1[C@@H](C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1	0.08	0.0
Compound_261	CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C	0.01	0.0
Compound_262	CCC=CCCCCCCCCCCOC(=O)C	0.97	1.0
Compound_263	COC(=O)C=C(OP(=O)(OC)OC)C	0.93	1.0
Compound_264	O=C1NC(=O)C2C1CC=CC2	0.37	0.0
Compound_265	CNC(=O)Oc1cccc2c1OC(C2=O)(C)C	0.75	1.0
Compound_266	N#C[C@@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_267	OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C	0.98	1.0
Compound_268	COC[C@@H](N(c1c(C)csc1C)C(=O)CCl)C	0.86	1.0
Compound_269	CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C	0.95	1.0
Compound_270	COC(=O)c1nc(cc(c1Cl)N)c1ccc(c(c1F)OC)Cl	0.75	1.0
Compound_271	OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.74	1.0
Compound_272	N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1cc(F)ccc1F)(Cn1cncn1)O)C	0.08	0.0
Compound_273	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_274	O=C(N1CCC(CC1)c1scc(n1)C1=NOC(C1)c1c(F)cccc1F)Cn1nc(cc1C)C(F)(F)F	0.1	0.0
Compound_275	CC(CC(c1ccccc1N=C(c1c(C)nn(c1F)C)O)C)C	0.39	0.0
Compound_276	[S-]C(=S)NCC(NC(=S)[S-])C	0.32	0.0
Compound_277	COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C	1.0	1.0
Compound_278	N#Cc1ccc(cc1)c1csc(n1)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C	0.13	0.0
Compound_279	Cn1nc(c(c1)C(=Nc1ccccc1C1CC1C1CC1)O)C(F)F	0.06	0.0
Compound_280	C=CCNC(=O)c1c(C)c(sc1[Si](C)(C)C)C	0.83	1.0
Compound_281	CCO[C@H]1[C@@H](OC)[C@H](O[C@H]2C[C@@H]3[C@@H](C2)C(=C[C@@H]2[C@H]3C=C3[C@H]2CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C3=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)C)O[C@H]([C@@H]1OC)C	0.01	0.0
Compound_282	OC(=O)COc1cc(Cl)c(cc1Cl)O	0.73	1.0
Compound_283	Oc1cc(OCC(=O)O)c(cc1Cl)Cl	0.57	1.0
Compound_284	COc1c(Cl)cc(c(c1C(=O)O)Cl)O	0.73	1.0
Compound_285	Clc1cc(O)c(c(c1O)C(=O)O)Cl	0.5	0.0
Compound_286	Oc1cc(Cl)c(cc1N)Cl	0.94	1.0
Compound_287	NC(=O)Nc1cc(Cl)c(cc1O)Cl	0.49	0.0
Compound_288	NC(=O)Nc1ccc(c(c1O)Cl)Cl	0.51	1.0
Compound_289	CCNc1nc(NC(CO)C)nc(n1)Cl	0.2	0.0
Compound_290	OC(=O)[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.05	0.0
Compound_291	O=C(c1ccccc1)NCCCCN=C(N)N	0.47	0.0
Compound_292	OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.1	0.0
Compound_293	NC(=NCCCC(C(=O)c1ccccc1)(C(=O)O)N)N	0.01	0.0
Compound_294	O=C(c1ccccc1)N[C@H](C(=O)O)CCC(=O)N	0.0	0.0
Compound_295	OC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=O)c1ccccc1	0.02	0.0
Compound_296	OC(=O)COc1c(C)cc(cc1O)Cl	0.34	0.0
Compound_297	Cc1cc(Cl)c(cc1OCC(=O)O)O	0.72	1.0
Compound_298	CCNc1nc(=S)nc([nH]1)NC(C)(C)C	0.11	0.0
Compound_299	CCNc1nc(nc(n1)SC)NC(C(=O)O)(C)C	0.04	0.0
Compound_300	Oc1cccc2c1nc[nH]2	0.34	0.0
Compound_301	Oc1ccc2c(c1)[nH]cn2	0.57	1.0
Compound_302	NC(=O)Nc1c(N)cccc1O	0.17	0.0
Compound_303	COC(=O)Nc1nc2c([nH]1)cc(cc2)O	0.24	0.0
Compound_304	CCCCNC(=O)n1c(N)nc2c1cccc2	0.09	0.0
Compound_305	COC(=O)Nc1nc2c([nH]1)cccc2O	0.15	0.0
Compound_306	Oc1ccc2c(c1)[nH]c(n2)N	0.74	1.0
Compound_307	NC(=O)c1c(Cl)ccc(c1Cl)O	0.49	0.0
Compound_308	NC(=O)c1c(Cl)cc(cc1Cl)O	0.36	0.0
Compound_309	CC(N1C(=O)c2cc(O)ccc2NS1(=O)=O)C	0.18	0.0
Compound_310	CCNc1nc(nc(n1)Cl)NC(CO)(C)C	0.07	0.0
Compound_311	Nc1nc(Cl)[nH]c(=O)n1	0.03	0.0
Compound_312	ClCC(=O)Nc1c(C)cccc1CC	0.89	1.0
Compound_313	CNc1nc(C)c(c(=O)[nH]1)C	0.45	0.0
Compound_314	CNC(=O)Nc1cc(Cl)c(cc1O)Cl	0.38	0.0
Compound_315	CSc1nc(NCC(=O)O)nc(n1)NC(C)(C)C	0.02	0.0
Compound_316	CCNc1nc(nc(n1)SC)NC(CO)(C)C	0.13	0.0
Compound_317	Nc1nc(nc(n1)S)NC(C)(C)C	0.75	1.0
Compound_318	OCc1c(C)nc([nH]c1=O)N(C)C	0.1	0.0
Compound_319	CC(c1cccc(c1[O-])C(C)(C)C)(C)C	0.95	1.0
Compound_320	Cc1ccc(c(c1C(C)(C)C)O)C(C)(C)C	1.0	1.0
Compound_321	CC(c1cc(Sc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	0.91	1.0
Compound_322	Oc1c(cc(cc1C(C)(C)C)C(CC(C)(C)C)(C)C)C(C)(C)C	0.99	1.0
Compound_323	CCCCCCCCCCCCCCCc1cc(O)c(cc1C(C)(C)C)C(C)(C)C	0.59	1.0
Compound_324	Cc1cc(c(cc1C(C)(C)C)O)C(C)(C)C	1.0	1.0
Compound_325	CC(c1cc(SSc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	0.93	1.0
Compound_326	Cc1cc(c(c(c1O)C(C)(C)C)C)C(C)(C)C	1.0	1.0
Compound_327	CC(c1cc(COCc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	0.91	1.0
Compound_328	CC1=CC(C)(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)CC(C1O)(C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.43	0.0
Compound_329	CC(c1cc(Cc2c(C)cc(c(c2C)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C)cc(c1O)C(C)(C)C)(C)C	0.99	1.0
Compound_330	CC(c1cc(O)c(cc1C(C)(C)C)C(C)(C)C)C	1.0	1.0
Compound_331	CN(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C	0.12	0.0
Compound_332	C=CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.98	1.0
Compound_333	Ic1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.98	1.0
Compound_334	[O-]c1ccc(cc1C(C)(C)C)C(C)(C)C	0.96	1.0
Compound_335	O=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	0.98	1.0
Compound_336	CC(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)c1ccccc1	1.0	1.0
Compound_337	Oc1c(Cc2ccccc2)cc(cc1C(C)(C)C)C(C)(C)C	0.99	1.0
Compound_338	Brc1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.99	1.0
Compound_339	CCCCCCCCSc1nc(Nc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)nc(n1)Nc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.48	0.0
Compound_340	[O-]c1ccc(cc1C(C)(C)C)C(C)(C)C	0.96	1.0
Compound_341	Oc1ccc(c(c1C(C)(C)C)C(C)(C)C)C	1.0	1.0
Compound_342	Cc1cc(Sc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)Oc1nc2nc(n1)Oc1c(Sc3c(O2)c(cc(c3)C)C(C)(C)C)cc(cc1C(C)(C)C)C	0.9	1.0
Compound_343	CC(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C	0.83	1.0
Compound_344	CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	1.0	1.0
Compound_345	Cl[13c]1[13c](Cl)[13cH][13c]2[13c]([13c]1Cl)O[13c]1[13c](O2)[13c](Cl)[13c]([13c]([13c]1Cl)Cl)Cl	1.0	1.0
Compound_346	Cl[13c]1[13cH][13c]2[13c]([13c]([13c]1Cl)Cl)oc1[13c]2[13c](Cl)[13c]([13c]([13c]1Cl)Cl)Cl	1.0	1.0
Compound_347	Cl[13c]1[13cH][13c]2o[13c]3[13c]([13c]2[13c]([13c]1Cl)Cl)[13c](Cl)[13c]([13c]([13c]3Cl)Cl)Cl	1.0	1.0
Compound_348	Cl[13c]1[13cH][13c]2O[13c]3[13c](O[13c]2[13cH][13c]1Cl)[13c](Cl)[13c]([13c]([13c]3Cl)Cl)Cl	1.0	1.0
Compound_349	Cl[13c]1[13cH][13c]2c([13cH][13c]1Cl)o[13c]1[13c]2[13c](Cl)[13c]([13c]([13c]1Cl)Cl)Cl	1.0	1.0
Compound_350	Cl[13c]1[13c](Cl)[13cH][13c]2[13c]([13c]1Cl)O[13c]1[13c](O2)[13c](Cl)[13c]([13c]([13cH]1)Cl)Cl	1.0	1.0
Compound_351	Cl[13c]1[13cH][13c]2[13c]([13c]([13c]1Cl)Cl)o[13c]1[13c]2[13c](Cl)[13c]([13c]([13cH]1)Cl)Cl	1.0	1.0
Compound_352	Cl[13c]1[13c](Cl)[13cH][13c]2[13c]([13c]1Cl)O[13c]1[13c](O2)[13cH][13c]([13c]([13c]1Cl)Cl)Cl	1.0	1.0
Compound_353	Cl[13c]1[13cH][13c]2o[13c]3[13c]([13c]2[13c]([13c]1Cl)Cl)[13c](Cl)[13c]([13c]([13cH]3)Cl)Cl	1.0	1.0
Compound_354	Cl[13c]1[13cH][13c]2O[13c]3[13c](O[13c]2[13cH][13c]1Cl)[13cH][13c]([13c]([13c]3Cl)Cl)Cl	1.0	1.0
Compound_355	Cl[13c]1[13cH][13c]2[13c]([13cH][13c]1Cl)o[13c]1[13c]2[13c](Cl)[13c]([13c]([13cH]1)Cl)Cl	1.0	1.0
Compound_356	Cl[13c]1[13cH][13c]2[13c]([13c]([13c]1Cl)Cl)o[13c]1[13c]2[13cH][13c](Cl)[13c]([13c]1Cl)Cl	1.0	1.0
Compound_357	Cl[13c]1[13cH][13c]2[13c]([13cH][13c]1Cl)o[13c]1[13c]2[13cH][13c](Cl)[13c]([13c]1Cl)Cl	1.0	1.0
Compound_358	Cl[13c]1[13cH][13c]2O[13c]3[13cH][13c](Cl)[13c]([13cH][13c]3O[13c]2[13cH][13c]1Cl)Cl	1.0	1.0
Compound_359	Cl[13c]1[13cH][13c]2[13c]([13cH][13c]1Cl)o[13c]1[13c]2[13cH][13c](Cl)[13c]([13cH]1)Cl	1.0	1.0
Compound_360	C(=O)([2H])[2H]	0.99	1.0
Compound_361	Clc1cc2oc3c(c2c(c1Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl	1.0	1.0
Compound_362	c1([2H])c([2H])c([2H])c2c3c1c([2H])c([2H])c(c3C(=C2[2H])[2H])[2H]	0.98	1.0
Compound_363	Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl	0.09	0.0
Compound_364	Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl	0.09	0.0
Compound_365	CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC	0.69	1.0
Compound_366	Cl[C@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_367	N#C[C@@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_368	N#C[C@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_369	N#C[C@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_370	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H]1[C@H](C1(C)C)/C=C(/C(F)(F)F)\Cl	0.96	1.0
Compound_371	Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl	0.09	0.0
Compound_372	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@@H]2C[C@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl	0.91	1.0
Compound_373	N#CC(c1cccc(c1)Oc1ccccc1)CC(=O)[C@H](c1ccc(cc1)Cl)C(C)C	0.97	1.0
Compound_374	Clc1cc2c(cc1Cl)c(Cl)c(c(c2Cl)Cl)Cl	1.0	1.0
Compound_375	Clc1cc2c(c(c1Cl)Cl)cc(c(c2Cl)Cl)Cl	1.0	1.0
Compound_376	c1([2H])c([2H])c([2H])c(c2c1c([2H])c(c(c2[2H])[2H])[2H])[2H]	1.0	1.0
Compound_377	Clc1cc(Cl)c2c(c1)c(Cl)c(c(c2)Cl)Cl	1.0	1.0
Compound_378	Clc1cc2c(cc1Cl)cc(c(c2Cl)Cl)Cl	1.0	1.0
Compound_379	CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C	0.11	0.0
Compound_380	CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C	0.11	0.0
Compound_381	CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC	0.21	0.0
Compound_382	CCCN(C[C@@H]1CO[C@@]2(O1)CC[C@H](CC2)C(C)(C)C)CC	0.03	0.0
Compound_383	CCCN(C[C@H]1CO[C@@]2(O1)CC[C@@H](CC2)C(C)(C)C)CC	0.03	0.0
Compound_384	O=C([C@@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2	0.91	1.0
Compound_385	O[C@H]1CCN2[C@@H](C1)[C@H]1C[C@@H](C2)[C@@H]2N(C1)C(=O)CCC2	0.01	0.0
Compound_386	O=C1O[C@@H]2CCN3(=O)[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O	0.08	0.0
Compound_387	CC=C1CC2(CO)OC2(C)C(=O)OCC2=CCN3C2C(OC1=O)CC3	0.02	0.0
Compound_388	O=C1OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]2(C[C@H]([C@@]1(C)O)C)O[C@H]2C	0.03	0.0
Compound_389	CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)[C@H]2[C@H](OC1=O)CC3	0.08	0.0
Compound_390	O=C1O[C@@H]2CCN3(=O)[C@@H]2C(=CC3)COC(=O)[C@]([C@@H](C[C@]21O[C@H]2C)C)(C)O	0.07	0.0
Compound_391	OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1	0.16	0.0
Compound_392	C1CC[C@@H]2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2	0.08	0.0
Compound_393	COC1C(O)C(OC1n1cnc2c1ncnc2N)CO	0.01	0.0
Compound_394	COc1cc(O)cc2c1C(=O)CC(O2)c1ccccc1	0.98	1.0
Compound_395	O=CC=Cc1ccc(c(c1)OC)O	0.89	1.0
Compound_396	COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O	0.4	0.0
Compound_397	CC(=C)C1CCC2(C(=C(C)C(=O)CC2)C1)C	0.79	1.0
Compound_398	CC(=CCNc1ncnc2c1nc[nH]2)CO	0.1	0.0
Compound_399	CCC[C@H]1CCCCN1	0.23	0.0
Compound_400	COc1ccc2c3c1OC1C3(CCN(C2)C)C=CC(C1)O	0.03	0.0
Compound_401	OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C	0.33	0.0
Compound_402	OCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)CO	0.29	0.0
Compound_403	OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO	0.25	0.0
Compound_404	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2N	0.01	0.0
Compound_405	OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.42	0.0
Compound_406	OC[C@@H]1C[C@@]2([C@H](C1=O)[C@](C)(O)C1(C(=C2)C)CC1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.67	1.0
Compound_407	OC[C@H]1O[C@@H](OC2=C(C)C3([C@@]([C@@H]4C2C[C@@](C4=O)(C)CO)(C)O)CC3)[C@@H]([C@H]([C@@H]1O)O)O	0.37	0.0
Compound_408	C/C=C\1/C[C@@]2(CO)O[C@@]2(C)C(=O)OCC2=CCN3(=O)[C@H]2[C@H](OC1=O)CC3	0.04	0.0
Compound_409	CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C	0.02	0.0
Compound_410	C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CCC(=CCC1)C	0.59	1.0
Compound_411	O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3	0.03	0.0
Compound_412	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	0.0	0.0
Compound_413	O[C@@H]1CCN2(=O)[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O	0.07	0.0
Compound_414	CO[C@@H]([C@](C(=O)OCC1=CCN2(=O)[C@H]1[C@@H](O)CC2)(C(C)C)O)C	0.08	0.0
Compound_415	C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O	0.06	0.0
Compound_416	CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O	0.03	0.0
Compound_417	C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)[C@H]2[C@H](OC1=O)CC3	0.18	0.0
Compound_418	O=C1OC2CCN3(=O)C2C(=CC3)COC(=O)C(C(C(C1=C)C)C)(C)O	0.06	0.0
Compound_419	C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@]3(=O)[C@H]2[C@H](OC1=O)CC3	0.03	0.0
Compound_420	COC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCCC(O)(C)C)O	0.18	0.0
Compound_421	O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3	0.02	0.0
Compound_422	O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O	0.05	0.0
Compound_423	CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C	0.95	1.0
Compound_424	COc1cc2CCN3[C@@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC	0.01	0.0
Compound_425	C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C	0.04	0.0
Compound_426	C/C=C(\C(=O)O[C@@H]1CCN2(=O)[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C	0.06	0.0
Compound_427	CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2(=O)[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C	0.07	0.0
Compound_428	COc1cc2CCN([C@H]3c2c(c1OC)c1ccccc1C3)C	0.07	0.0
Compound_429	CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)O)C	0.04	0.0
Compound_430	COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3	0.1	0.0
Compound_431	Oc1cc(O)c2c(c1)oc(=O)cc2c1ccccc1	0.96	1.0
Compound_432	CCCCCC(CC(=O)CCc1ccc(c(c1)OC)O)O	0.97	1.0
Compound_433	O=c1cccc2n1C[C@@H]1CNC[C@H]2C1	0.0	0.0
Compound_434	Oc1ccc(cc1)c1oc2cc(O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)cc(c2c(=O)c1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O	0.83	1.0
Compound_435	CC(=C)CS(=O)(=O)[O-]	0.34	0.0
Compound_436	O=C(CC(S(=O)(=O)[O-])C(=O)OC1CCCCC1)OC1CCCCC1	0.16	0.0
Compound_437	O=C1C=C(C)OS(=O)(=O)[N-]1	0.43	0.0
Compound_438	[O-]S(=O)(=O)c1ccc2c(c1)cccc2	0.97	1.0
Compound_439	O=C1[N-]S(=O)(=O)c2c1cccc2	0.62	1.0
Compound_440	C=CS(=O)(=O)[O-]	0.37	0.0
Compound_441	O=C(Nc1ccccc1)NC1CCCCC1	0.84	1.0
Compound_442	CN1C(=O)N(C2C1N(C)C(=O)N2C)C	0.13	0.0
Compound_443	CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(O)C1O)CC3)C	0.31	0.0
Compound_444	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2(O)C(=O)C)C)C	0.42	0.0
Compound_445	O=C(c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccccc1	0.76	1.0
Compound_446	OC(=O)OC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O	0.42	0.0
Compound_447	O=C(c1ccc(cc1)C(=O)OCCOC(=O)c1ccccc1)OCCOC(=O)c1ccc(cc1)C(=O)O	0.76	1.0
Compound_448	OC(=O)OC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O	0.41	0.0
Compound_449	O=C(c1ccc(cc1)C(=O)O)OCCOC(=O)c1ccccc1	0.69	1.0
Compound_450	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2=O)C)C	0.21	0.0
Compound_451	OC(=O)OC(=O)c1ccc(cc1)C(=O)O	0.12	0.0
Compound_452	O=C(c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O)OCCOC(=O)c1ccc(cc1)C(=O)O	0.51	1.0
Compound_453	O=C(c1ccc(cc1)C(=O)O)OCCOC(=O)c1ccc(cc1)C(=O)O	0.45	0.0
Compound_454	c1ccc2c(c1)[nH]c1c2cncc1	0.98	1.0
Compound_455	CCCCCCCCCCCCCC(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C	0.19	0.0
Compound_456	O=C1C=CC2(C(=C1Cl)CCC1C2CCC2(C1CCC2(C)O)C)C	0.54	1.0
Compound_457	COCOCN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC	0.2	0.0
Compound_458	OC(=O)C(OC1(F)OC(OC1(F)OC(F)(F)F)(F)F)(F)F	0.48	0.0
Compound_459	CC1OC(=O)c2c(C1C)c(C)c(c(c2O)C(=O)O)O	0.73	1.0
Compound_460	CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC	0.44	0.0
Compound_461	OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(O)C)C)C)C)C)C)C)C)C)C)C)C	0.55	1.0
Compound_462	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.17	0.0
Compound_463	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)(C)C	0.01	0.0
Compound_464	CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C	0.02	0.0
Compound_465	CCCCOCCOCCOCCOCCOCCOCCO	0.99	1.0
Compound_466	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N	0.02	0.0
Compound_467	Cc1cc(O)cc(c1S(=O)C)C	0.92	1.0
Compound_468	O=CNC(Cc1ccccc1)C	0.07	0.0
Compound_469	NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C	0.04	0.0
Compound_470	O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N	0.04	0.0
Compound_471	OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3	0.55	1.0
Compound_472	C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.01	0.0
Compound_473	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCC	0.99	1.0
Compound_474	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCCCC	0.99	1.0
Compound_475	CCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCO	0.99	1.0
Compound_476	CCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCO	0.99	1.0
Compound_477	COCNc1nc(nc(n1)N(COC)COC)N(COC)COC	0.11	0.0
Compound_478	OCC(OCC(OCC(OCC(OC(=O)C(OCC(OCC(OCC(O)C)C)C)C)C)C)C)C	0.68	1.0
Compound_479	OCC(OCC(OCC(OCC(OCC(OC(=O)C(OCC(OCC(OCC(O)C)C)C)C)C)C)C)C)C	0.68	1.0
Compound_480	OCC(OCC(OC(=O)C(OCC(OCC(OCC(O)C)C)C)C)C)C	0.68	1.0
Compound_481	CCC(C1NC(=O)C(=C1O)C(=O)C)C	0.16	0.0
Compound_482	COCN(c1nc(nc(n1)N)N(COC)COC)COC	0.16	0.0
Compound_483	OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(O)C)C)C)C)C)C)C)C)C)C)C)C)C)C	0.55	1.0
Compound_484	OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(OCC(O)C)C)C)C)C)C)C)C)C)C)C)C)C	0.55	1.0
Compound_485	CC1=C[C@@H](O)[C@H]2C[C@@H]1C2(C)C	0.66	1.0
Compound_486	CC1=CCC2CC1C2(C)C	0.93	1.0
Compound_487	CC(=C)[C@H]1CC=C(C(=O)C1)C	0.78	1.0
Compound_488	COC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.9	1.0
Compound_489	C=CC(=C)C[C@@H](C=C(C)C)O	0.14	0.0
Compound_490	COC[C@@H](N(c1c(C)cccc1CC)C(=O)CCl)C	0.99	1.0
Compound_491	CCCCC=CCCCCCCCCC/C=C/COC(=O)C	0.98	1.0
Compound_492	CC[C@H]1CC[C@]2(O1)CCCO2	0.89	1.0
Compound_493	CCC/C=C/CCCCCCCOC(=O)C	0.94	1.0
Compound_494	C[S+](C)C	0.75	1.0
Compound_495	CCCCC=CCCCCCCCCC=CCCOC(=O)C	0.93	1.0
Compound_496	COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C	0.89	1.0
Compound_497	CCCCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O	0.36	0.0
Compound_498	OC(=O)CC1=C(O)C(=O)c2c(C1=O)cccc2	0.23	0.0
Compound_499	OC(=O)CCCC1=C(O)C(=O)c2c(C1=O)cccc2	0.14	0.0
Compound_500	OC(=O)CCCCCC1=C(O)C(=O)c2c(C1=O)cccc2	0.2	0.0
Compound_501	OC(=O)C(=O)c1ccccc1C(=O)O	0.06	0.0
Compound_502	CCCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)cccc2	0.31	0.0
Compound_503	NC(=O)N=C(N(Cc1ccc(nc1)Cl)C)C	0.02	0.0
Compound_504	CC(=O)N(Cc1ccc(nc1)Cl)C	0.32	0.0
Compound_505	CNCc1ccc(nc1)Cl	0.14	0.0
Compound_506	CC(=N)N(Cc1ccc(nc1)Cl)C	0.03	0.0
Compound_507	OC(=O)c1cccc2c1snn2	0.19	0.0
Compound_508	OC(=O)c1c(O)ccc2c1snn2	0.17	0.0
Compound_509	Oc1ccc(cc1)Oc1ccc(c(c1Cl)N)N(=O)=O	0.92	1.0
Compound_510	Nc1ccc(c(c1N)Cl)O	0.74	1.0
Compound_511	Nc1ccc(c(c1N)Cl)Oc1ccccc1	0.81	1.0
Compound_512	O=N(=O)c1ccc(c(c1N)Cl)O	0.84	1.0
Compound_513	Oc1cc(O)nc(n1)N	0.4	0.0
Compound_514	COc1nc(NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C)nc(c1O)O	0.18	0.0
Compound_515	COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C	0.14	0.0
Compound_516	COc1nc(NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C)nc(c1O)OC	0.25	0.0
Compound_517	Fc1ccc2c(c1)N(C(C2=O)(C)O)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C	0.62	1.0
Compound_518	Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)C	0.95	1.0
Compound_519	OCc1c(Br)c2c(n1S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C)cc(cc2)F	0.78	1.0
Compound_520	Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1n[nH]cn1	0.95	1.0
Compound_521	OCc1c(Br)c2c(n1S(=O)(=O)c1n[nH]cn1)cc(cc2)F	0.75	1.0
Compound_522	Fc1ccc(c(c1)NS(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C)C(=O)O	0.44	0.0
Compound_523	CN=CNc1ccc(cc1C)C	0.58	1.0
Compound_524	COC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.4	0.0
Compound_525	COC(=O)NS(=O)(=O)c1ccccc1	0.21	0.0
Compound_526	CO[C]1CC(O[C]2[C](C)C=CC=C(C=O)[C@]3(O)C(O)C(O)C(C[C]3C(=O)O[C]3C[C](C/C=C\2/C)O[C@]2(C3)C=C[C]([C](O2)[C](CC)C)C)C)O[C]([C]1OC1C[C](OC)[C]([C](O1)C)O)C	0.35	0.0
Compound_527	CO[C@H]1CC(O[C@H]2[C@@H](C)/C=C/C=C/3\C(=O)OC4[C@]3(O)[C@@H](CC(C4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1OC1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.67	1.0
Compound_528	CO[C@H]1CC(O[C@H]2[C@@H](C)/C=C/C=C/3\C(O)OC4[C@]3(O)[C@@H](CC(C4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1OC1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.63	1.0
Compound_529	CO[C@H]1CC(O[C@H]2[C@@H](C)/C=C/C=C/3\C(O)OC4[C@]3(O)C(=CC(C4O)(C)O)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1OC1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.43	0.0
Compound_530	CO[C@H]1CC(O[C@H]2[C@@H](C)/C=C/C=C/3\C(=O)OC4[C@]3(O)C(=CC([C@H]4O)(C)O)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1OC1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.35	0.0
Compound_531	C/C=C(/C(=O)O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4C([C@@H]([C@@H]3OC2)O)(C)C(C)C)(O)C(=O)OC)C(=O)OC)\C	0.07	0.0
Compound_532	COC(=O)[C@@]1(O)OC[C@]23[C@@H]1[C@]1(C)[C@H](O[C@]4([C@]1(O)C1OC5C(C4C1)(O)C=CO5)C)[C@H]1[C@H]3[C@@]([C@@H](C[C@@H]2OC(=O)/C(=C/C)/C)O)(CO1)C(=O)OC	0.12	0.0
Compound_533	COC=C(c1ccccc1Oc1ncnc(c1)O)C(=O)OO	0.16	0.0
Compound_534	N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1CC(=O)O	0.08	0.0
Compound_535	CO/C=C(\c1ccccc1Oc1ncnc(c1)O)/C(=O)OC	0.62	1.0
Compound_536	CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)N)/C(=O)O	0.02	0.0
Compound_537	FC(c1n[nH]cc1C(=O)O)F	0.07	0.0
Compound_538	Nc1ccccc1c1cc(F)c(c(c1)F)F	0.96	1.0
Compound_539	CCC(C(=O)O)Oc1ccc(c(c1)C(F)(F)F)F	0.92	1.0
Compound_540	OC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C	0.34	0.0
Compound_541	CC(N1C(=O)c2cc(Br)ccc2NS1(=O)=O)C	0.9	1.0
Compound_542	CC(N1C(=O)c2cc(Cl)ccc2NS1(=O)=O)C	0.85	1.0
Compound_543	CC(N1C(=O)c2cccc(c2NS1(=O)=O)Br)C	0.91	1.0
Compound_544	CC(N1C(=O)c2cccc(c2NS1(=O)=O)Cl)C	0.88	1.0
Compound_545	CC(N1C(=O)c2ccccc2N(S1(=O)=O)C)C	0.87	1.0
Compound_546	Fc1ccc2c(c1)sc(n2)O	0.96	1.0
Compound_547	Fc1ccc2c(c1)sc(n2)C(=O)C	0.95	1.0
Compound_548	Fc1ccc2c(c1)sc(n2)C(N)C	0.72	1.0
Compound_549	CC(=O)NC(c1nc2c(s1)cc(cc2)F)C	0.32	0.0
Compound_550	COc1ccc(cc1CC(OC(=O)c1cnccn1)C)c1ccccc1	0.09	0.0
Compound_551	COc1ccc(cc1/N=N/C(=O)OC(C)C)c1ccccc1	0.81	1.0
Compound_552	COc1cc(c2ccccc2)c2c(c1)[nH]c1c2c(cc(c1)OC)c1ccccc1	0.98	1.0
Compound_553	COc1cc(cc(c1)c1ccccc1)N(c1cc(OC)cc(c1)c1ccccc1)NC(=O)OC(C)C	0.92	1.0
Compound_554	COC(=O)c1cc(ccc1N)Oc1ccc(cc1Cl)Cl	0.97	1.0
Compound_555	Clc1ccc(c(c1)Cl)Oc1ccc(c(c1)C(=O)O)N	0.72	1.0
Compound_556	O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccc(cc1)O	0.42	0.0
Compound_557	OC(=O)c1cccc(c1C)c1ccccc1	0.83	1.0
Compound_558	OCc1cccc(c1C)c1ccccc1	0.74	1.0
Compound_559	O=Cc1cccc(c1C)c1ccccc1	0.97	1.0
Compound_560	Cl/C(=C\C1C(C1(C)C)C(=O)O)/C(F)(F)F	0.67	1.0
Compound_561	OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)C(=O)O	0.17	0.0
Compound_562	NC(C(=O)O)Cn1cncn1	0.04	0.0
Compound_563	Oc1cccc(c1c1ccc(c(c1)O)Cl)NC(=O)c1cccnc1Cl	0.72	1.0
Compound_564	Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1	0.95	1.0
Compound_565	Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1O	0.65	1.0
Compound_566	Clc1ccc(cc1)c1ccccc1NC(=O)c1ccc(nc1Cl)O	0.93	1.0
Compound_567	Brc1ccc(cc1)c1ccc(cc1)C(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.86	1.0
Compound_568	Brc1ccc(cc1)c1ccc(cc1)CCC(c1ccccc1)CC(c1ccccc1)O	0.9	1.0
Compound_569	Brc1ccc(cc1)c1ccc(cc1)C(CC(c1ccccc1)CC(c1ccccc1)O)O	0.87	1.0
Compound_570	NC(=O)c1cc(Br)c(c(c1)Br)O	0.6	1.0
Compound_571	NC(=O)c1ccc(c(c1)Br)O	0.37	0.0
Compound_572	OC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.14	0.0
Compound_573	COC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.64	1.0
Compound_574	O=C1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.12	0.0
Compound_575	O=C1CCC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.39	0.0
Compound_576	O=C1C=CC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.39	0.0
Compound_577	CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)N	0.91	1.0
Compound_578	CCCCc1c(C)nc(nc1O)N	0.27	0.0
Compound_579	CC(N1/C(=N/C(C)(C)C)/S(=O)CN(C1=O)c1ccccc1)C	0.3	0.0
Compound_580	CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C	0.37	0.0
Compound_581	CC(NC(=O)Nc1ccccc1)C	0.84	1.0
Compound_582	CC(NC1=NC(=O)N(CS1)c1ccccc1)(C)C	0.16	0.0
Compound_583	CC(N1C(=O)SCN(C1=O)c1ccccc1)(C)C	0.26	0.0
Compound_584	O=C(c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)OC(C(=O)O)(C)C	0.09	0.0
Compound_585	O=N(=O)c1cc(cc(c1N)N(=O)=O)C(C)(C)C	0.93	1.0
Compound_586	OC1CC2C(=O)NC(=O)C2CC1O	0.06	0.0
Compound_587	O=C1NC(=O)C2C1CC1OC1C2	0.04	0.0
Compound_588	SC(Cl)(Cl)Cl	0.94	1.0
Compound_589	CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1	0.58	1.0
Compound_590	CC1OC(=O)N(C1=O)c1ccccc1	0.21	0.0
Compound_591	Oc1ccc(cc1)N1C(=O)OC(C1=O)C	0.23	0.0
Compound_592	C=CS(=O)(=O)CC(=O)Nc1ccccc1	0.56	1.0
Compound_593	OC(C(=O)O)C(=O)Nc1ccccc1	0.08	0.0
Compound_594	O=S1CCOC(=C1C(=O)N)C	0.02	0.0
Compound_595	NC(=O)C1=C(C)OCCS1(=O)=O	0.02	0.0
Compound_596	O=C(C1SCCOC1(C)O)Nc1ccccc1	0.07	0.0
Compound_597	O=C(C(=O)Nc1ccccc1)SCCOC(=O)C	0.17	0.0
Compound_598	CSC(=O)C(=O)Nc1ccccc1	0.61	1.0
Compound_599	O=C(C1S(=O)CCOC1(C)O)Nc1ccccc1	0.08	0.0
Compound_600	OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl	0.01	0.0
Compound_601	OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl	0.01	0.0
Compound_602	OCc1nn(c(=O)n1C(F)F)c1cc(CC(C(=O)O)Cl)c(cc1F)Cl	0.01	0.0
Compound_603	OC(=O)C(Cc1ccc(c(c1)n1nc(n(c1=O)C(F)F)C)F)(Cl)Cl	0.03	0.0
Compound_604	OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O	0.01	0.0
Compound_605	Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O	0.02	0.0
Compound_606	OC(=O)C=Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C	0.02	0.0
Compound_607	OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C	0.03	0.0
Compound_608	FC(n1c(C)n[nH]c1=O)F	0.03	0.0
Compound_609	COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C	0.07	0.0
Compound_610	Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1	0.05	0.0
Compound_611	Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C	0.03	0.0
Compound_612	CNC(=O)c1cc(n[nH]1)Br	0.19	0.0
Compound_613	Clc1cc(C)c(c(c1)C(=O)N)NC(=O)c1cc(nn1c1ncccc1Cl)Br	0.15	0.0
Compound_614	Clc1cc(C)c2c(c1)c(=O)[nH]c(n2)c1cc(nn1c1ncccc1Cl)Br	0.12	0.0
Compound_615	Clc1c(Cl)c(C(=O)N)c(c(c1Cl)C(=O)N)Cl	0.73	1.0
Compound_616	N#Cc1c(Cl)c(C#N)c(c(c1S(=O)(=O)O)Cl)Cl	0.88	1.0
Compound_617	N#Cc1cc(Cl)c(c(c1Cl)C#N)Cl	0.95	1.0
Compound_618	N#Cc1c(Cl)cc(c(c1Cl)C#N)Cl	0.96	1.0
Compound_619	N#Cc1c(SCC(C(=O)NCC(=O)O)NOC(=O)CCC(C(=O)O)N)c(Cl)c(c(c1Cl)C#N)Cl	0.03	0.0
Compound_620	N#Cc1c(S)c(Cl)c(c(c1Cl)C#N)Cl	0.79	1.0
Compound_621	N#Cc1c(Cl)c(Cl)c(c(c1S(=O)(=O)O)C(=O)N)Cl	0.49	0.0
Compound_622	N#Cc1cccc(c1Cl)C#N	0.97	1.0
Compound_623	N#Cc1cc(Cl)cc(c1)C#N	0.98	1.0
Compound_624	N#Cc1cc(Cl)c(c(c1Cl)C(=O)N)Cl	0.87	1.0
Compound_625	N#Cc1c(O)c(Cl)c(c(c1Cl)C(=O)N)Cl	0.43	0.0
Compound_626	N#Cc1c(Cl)c(C(=O)N)c(c(c1S(=O)(=O)O)Cl)Cl	0.5	0.0
Compound_627	N#Cc1c(Cl)c(Cl)c2c(c1Cl)c(=O)[nH]s2	0.75	1.0
Compound_628	N#Cc1c(Cl)c(Cl)c2c(c1Cl)c(=O)[nH]s2=O	0.44	0.0
Compound_629	N#Cc1c(Cl)c(cc(c1Cl)Cl)C(=O)N	0.79	1.0
Compound_630	N#Cc1c(Cl)c(C(=O)N)c(c(c1Cl)Cl)O	0.32	0.0
Compound_631	N#Cc1c(Cl)c(C(=O)N)c(c(c1Cl)Cl)Cl	0.83	1.0
Compound_632	COc1ccc(cc1Cl)NC(=O)OC(C)C	0.98	1.0
Compound_633	CCS(=O)C(CC1CC(=C(C(=O)C1)C(=N)CC)O)C	0.36	0.0
Compound_634	CCSC(CC1CC(=O)c2c(C1)oc(n2)CC)C	0.67	1.0
Compound_635	CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C	0.39	0.0
Compound_636	CCS(=O)C(CC1CC(=O)c2c(C1)oc(n2)CC)C	0.16	0.0
Compound_637	Cl/C=C/CON=C(C1=C(O)CC(CC1=O)CC(S(=O)CC)C)CC	0.53	1.0
Compound_638	Fc1cc(Cl)c[nH]c1=O	0.21	0.0
Compound_639	O=C(c1ccccc1Cl)NNC(=O)c1ccccc1Cl	0.73	1.0
Compound_640	Clc1ccccc1c1nnc([nH][nH]1)c1ccccc1Cl	0.96	1.0
Compound_641	Clc1ccccc1/C=N/NC(=O)c1ccccc1Cl	0.32	0.0
Compound_642	OC(=O)c1cc(O)c(cc1Cl)O	0.86	1.0
Compound_643	CN(C(=O)N)Cc1cnc(s1)Cl	0.2	0.0
Compound_644	Cc1ccc(cc1)c1[nH]c(nc1Cl)C(=O)N	0.64	1.0
Compound_645	Cc1ccc(cc1)c1[nH]c(nc1Cl)C(=O)O	0.58	1.0
Compound_646	CCCC(=N)C1=C(O)CC(CC1=O)C1CCCSC1	0.05	0.0
Compound_647	CCCC(=N)C1=C(O)CC(CC1=O)C1CCCS(=O)C1	0.12	0.0
Compound_648	CCCC(=N)C1=C(O)CC(CC1=O)C1CCCS(=O)(=O)C1	0.1	0.0
Compound_649	CCCc1nc2c(o1)CC(CC2=O)C1CCCSC1	0.23	0.0
Compound_650	CCON=C(C1=C(O)CC(CC1=O)C1CCCS(=O)C1)CCC	0.39	0.0
Compound_651	CCON=C(C1=C(O)CC(CC1=O)C1CCCS(=O)(=O)C1)CCC	0.29	0.0
Compound_652	CCCc1nc2c(o1)CC(CC2=O)C1CCCS(=O)C1	0.06	0.0
Compound_653	CCCc1nc2c(o1)CC(CC2=O)C1CCCS(=O)(=O)C1	0.05	0.0
Compound_654	N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F	0.09	0.0
Compound_655	NC(=N)c1c(F)c(F)ccc1C(F)(F)F	0.05	0.0
Compound_656	O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O	0.01	0.0
Compound_657	NC(=O)c1c(F)c(F)ccc1C(F)(F)F	0.43	0.0
Compound_658	OC(=O)c1ccc(c(c1)Oc1ccccc1)F	0.98	1.0
Compound_659	CONC1(C#N)C(=O)NC(=O)N1CC	0.02	0.0
Compound_660	CCNC(=O)NC(=O)C(=O)O	0.03	0.0
Compound_661	CONC1(C(=O)N)C(=O)NC(=O)N1CC	0.02	0.0
Compound_662	CON=C1C(=O)NC(=O)N1CC	0.04	0.0
Compound_663	ON=C(C(=O)O)C#N	0.03	0.0
Compound_664	CCN1C(=O)NC(=O)C1=O	0.01	0.0
Compound_665	CON=C1C(=O)NC(=O)N(C1=N)CC	0.03	0.0
Compound_666	CO/N=C(/C(=O)O)\C#N	0.14	0.0
Compound_667	Cc1nc(Nc2ccccc2)nc(c1O)C1CC1	0.46	0.0
Compound_668	Cc1cc(nc(n1)O)C1CC1	0.75	1.0
Compound_669	CC(C(=O)O)Nc1nc(N)nc(n1)N	0.02	0.0
Compound_670	CN1CN(C(=S)S1)C	0.91	1.0
Compound_671	CN1CN(C(=S)S1=O)C	0.61	1.0
Compound_672	BrC(=CC1[C@H](C1(C)C)C(=O)O)Br	0.93	1.0
Compound_673	Cc1cc(O)nc(n1)C(O)(C)C	0.43	0.0
Compound_674	COP(=O)(OC=C(Cl)Cl)O	0.14	0.0
Compound_675	CCOc1cc(NC(=O)OC(C)C)c(cc1OCC)N(=O)=O	0.73	1.0
Compound_676	CCOc1cc(ccc1OCC)NC(=O)OC(C(=O)O)C	0.38	0.0
Compound_677	CCOc1cc(ccc1OCC)N1C(=O)OC(C1=O)C	0.19	0.0
Compound_678	Clc1ccc(cc1)Oc1ccc(c(c1)C(=O)O)Cl	0.97	1.0
Compound_679	Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1	0.8	1.0
Compound_680	Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O	0.58	1.0
Compound_681	NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F	0.07	0.0
Compound_682	OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F	0.63	1.0
Compound_683	COCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O	0.91	1.0
Compound_684	OCC(=O)N(c1c(C)cccc1C)CC(=O)O	0.01	0.0
Compound_685	COCCN(c1c(C)cccc1C)C(=O)CO	0.49	0.0
Compound_686	COCCN(c1c(C)cccc1C)C(=O)C	0.69	1.0
Compound_687	COCC(N(c1c(C)csc1C)C(=O)CO)C	0.21	0.0
Compound_688	COCC(N(c1c(C)csc1C)C(=O)CSCC(C(=O)O)O)C	0.03	0.0
Compound_689	COCC(N(c1c(C)csc1C)C(=O)CS(=O)(=O)[O-])C	0.29	0.0
Compound_690	COCC(N(c1c(C)csc1C)C(=O)CS(=O)CC(C(=O)O)O)C	0.01	0.0
Compound_691	COCC(N(c1c(C)csc1C)C(=O)CS(=O)CC(=O)O)C	0.01	0.0
Compound_692	COCC(N(c1c(C)csc1C)C(=O)CSCC(=O)O)C	0.07	0.0
Compound_693	COP(=S)(OC)O	0.46	0.0
Compound_694	CNC(=O)CSP(=S)(OC)O	0.11	0.0
Compound_695	O=[C]1=CC=CC2N1C[n+]1c2cccc1	0.04	0.0
Compound_696	O=C1NCC[n+]2c1cccc2	0.02	0.0
Compound_697	N#Cc1snc2c1sc1=c(s2)c(=O)c2c(c1=O)cccc2	0.81	1.0
Compound_698	O=c1c2sc3c(sc2c(=O)c2c1cccc2)c(=O)c1c(c3=O)cccc1	0.97	1.0
Compound_699	O=c1[nH]c(=O)c2c1sc1c(s2)c(=O)c2c(c1=O)cccc2	0.67	1.0
Compound_700	N#Cc1sc2c(c1C#N)C(=O)c1c(C2=O)cccc1	0.9	1.0
Compound_701	NC(=O)CC(C(=O)N)SC1=CC(=O)c2c(C1=O)cccc2	0.07	0.0
Compound_702	N#C/C(=C(\C#N)/O)/SC1=CC(=O)c2c(C1=O)cccc2	0.88	1.0
Compound_703	N#C/C=C(/SC1=C(O)C(=O)c2c(C1=O)cccc2)\C#N	0.82	1.0
Compound_704	N#Cc1sc2c(c1C(=O)N)C(=O)c1c(C2=O)cccc1	0.27	0.0
Compound_705	N#CC1=C(C#N)SC(=C(S1)C(=O)c1ccccc1O)C(=O)O	0.62	1.0
Compound_706	N#Cc1[nH]c2c(c1C#N)C(=O)c1c(C2=O)cccc1	0.34	0.0
Compound_707	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)NC)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3O)O)O)C	0.54	1.0
Compound_708	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)NC)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3=O)O)O)C	0.35	0.0
Compound_709	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)N)C	0.19	0.0
Compound_710	CC[C@H]([C@@H]1O[C@@]2(C=C[C@H]1C)C[C@@H]1C[C@H](O2)CC=C(C)[C@@H](O)[C@@H](C)C=CC=C2[C@@]3([C@H](C(=O)O1)C=C(C)[C@H]([C@H]3OC2)O)O)C	0.77	1.0
Compound_711	CC[C@H](C1O[C@@]2(C=C[C@H]1C)C[C@H](O)C[C@H](O2)CC(=O)O)C	0.38	0.0
Compound_712	O=CN[C@@H]1[C@@H](OC)C[C@@H](O[C@H]1C)O[C@@H]1[C@@H](OC)C[C@@H](O[C@H]1C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)C=C[C@@H]([C@H](O1)[C@H](CC)C)C	0.08	0.0
Compound_713	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)N(C=O)C)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C	0.11	0.0
Compound_714	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C	0.85	1.0
Compound_715	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)N(N=O)C)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C	0.08	0.0
Compound_716	Fc1ccc(cc1)C(C(c1ccccc1Cl)O)Cn1cncn1	0.79	1.0
Compound_717	Fc1ccc(cc1)/C(=C/c1ccccc1Cl)/Cn1cncn1	0.51	1.0
Compound_718	Fc1ccc(cc1)C(C(c1ccccc1Cl)O)(Cn1cncn1)O	0.58	1.0
Compound_719	OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C	0.67	1.0
Compound_720	OC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	0.9	1.0
Compound_721	CCCSP(=O)(OCC)O	0.82	1.0
Compound_722	CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccc(cc1)O)(C)C	0.47	0.0
Compound_723	CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C	0.84	1.0
Compound_724	Oc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C	0.86	1.0
Compound_725	CCOc1ccc(cc1)C(COCc1cccc(c1)O)(C)C	0.15	0.0
Compound_726	CCOc1ccc(cc1)C(C(=O)O)(C)C	0.6	1.0
Compound_727	CCOc1ccc(cc1)C(C(=O)OCc1cccc(c1)Oc1ccccc1)(C)C	0.79	1.0
Compound_728	CCOc1ccc(cc1)C(CO)(C)C	0.12	0.0
Compound_729	CCOc1cc(ccc1C(CO)N)C(C)(C)C	0.04	0.0
Compound_730	CCOc1cc(ccc1C(COC(=O)c1c(F)cccc1F)N)C(C)(C)C	0.19	0.0
Compound_731	CCOc1cc(ccc1c1coc(n1)c1c(F)cccc1F)C(C)(C)C	0.97	1.0
Compound_732	CCOc1cc(ccc1NC(=O)c1c(F)cccc1F)C(C)(C)C	0.92	1.0
Compound_733	OC(=O)C(c1ccc(cc1)Oc1ccccc1)(O)C	0.42	0.0
Compound_734	Oc1ccc(cc1)Oc1ccc(cc1)C1(C)OC(=O)N(C1=O)Nc1ccccc1	0.3	0.0
Compound_735	O=C1OC(C(=O)N1Nc1ccccc1N(=O)=O)(C)c1ccc(cc1)Oc1ccccc1	0.35	0.0
Compound_736	O=C1OC(C(=O)N1Nc1ccc(cc1)N(=O)=O)(C)c1ccc(cc1)Oc1ccccc1	0.38	0.0
Compound_737	CSC1=NC(C(=O)N1N(N(N1C(=NC(C1=O)(C)c1ccccc1)SC)c1ccccc1)c1ccccc1)(C)c1ccccc1	0.37	0.0
Compound_738	O=C1N[C@@](C(=O)N1Nc1ccc(cc1)N(=O)=O)(C)c1ccccc1	0.27	0.0
Compound_739	O=C1N[C@@](C(=O)N1Nc1ccccc1N(=O)=O)(C)c1ccccc1	0.23	0.0
Compound_740	O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1	0.06	0.0
Compound_741	CSC1N[C@@](C(=O)N1Nc1ccc(cc1)N(=O)=O)(C)c1ccccc1	0.39	0.0
Compound_742	O=C1NC(=O)N[C@@]1(C)c1ccccc1	0.06	0.0
Compound_743	CSC1=N[C@@](C(=O)N1)(C)c1ccccc1	0.07	0.0
Compound_744	CSC1=N[C@@](C(=O)N1Nc1ccccc1N(=O)=O)(C)c1ccccc1	0.72	1.0
Compound_745	O=c1nc(OCCc2ccc(cc2)C(C)(C)C)c2c([nH]1)cccc2	0.09	0.0
Compound_746	OC(=O)C(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C	0.06	0.0
Compound_747	OC(=O)Cc1ccc(cc1)C(C(=O)O)(C)C	0.11	0.0
Compound_748	O=CNc1ccccc1C(=O)OCCc1ccc(cc1)C(C)(C)C	0.34	0.0
Compound_749	O=C(c1ccc(cc1)C(C)(C)C)COc1ncnc2c1cccc2	0.9	1.0
Compound_750	OCc1ccc(cc1)C(C(=O)O)(C)C	0.1	0.0
Compound_751	COC(=O)c1ccc(cc1)C(C(=O)O)(C)C	0.4	0.0
Compound_752	COC(=O)c1ccc(cc1)C(C(=O)OC)(C)C	0.95	1.0
Compound_753	OC(=O)C(c1ccc(cc1)CCOc1nc(=O)[nH]c2c1cccc2)(C)C	0.05	0.0
Compound_754	N#CC(c1ccccc1)(CC(c1ccc(cc1)Cl)O)Cn1cncn1	0.97	1.0
Compound_755	N#CC(c1ccccc1)(CC(=O)c1ccc(cc1)Cl)Cn1cncn1	0.98	1.0
Compound_756	Clc1ccc(cc1)C1OC(=N)C(C1)(Cn1cncn1)c1ccccc1	0.14	0.0
Compound_757	Clc1ccc(cc1)C1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1	0.58	1.0
Compound_758	Clc1c(ccc(c1Cl)NC(=O)C1(C)CCCCC1)Oc1cc(NC(=O)C2(C)CCCCC2)c(c(c1O)Cl)Cl	0.28	0.0
Compound_759	O=C(C1(C)CCCCC1)Nc1cc(c2cc(NC(=O)C3(C)CCCCC3)c(c(c2O)Cl)Cl)c(c(c1Cl)Cl)O	0.44	0.0
Compound_760	COP(=S)(Oc1ccc(c(c1)C)N)OC	0.99	1.0
Compound_761	O=Nc1ccc(cc1C)OP(=O)(OC)O	0.96	1.0
Compound_762	COP(=S)(Oc1ccc(c(c1)C)N(=O)=O)O	0.98	1.0
Compound_763	O=CNc1ccc(cc1C)OP(=S)(OC)OC	0.96	1.0
Compound_764	COP(=O)(Oc1ccc(c(c1)C)N(=O)=O)OC	0.99	1.0
Compound_765	Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl	0.96	1.0
Compound_766	CCOC(=O)NCCOc1ccc(cc1)O	0.14	0.0
Compound_767	OCCOC(=O)NCCOc1ccc(cc1)Oc1ccc(cc1)O	0.11	0.0
Compound_768	NCCOc1ccc(cc1)Oc1ccccc1	0.17	0.0
Compound_769	OCCOc1ccc(cc1)Oc1ccccc1	0.98	1.0
Compound_770	OC(=O)COc1ccc(cc1)Oc1ccc(cc1)O	0.88	1.0
Compound_771	CCOC(=O)NCCOc1ccc(cc1)Oc1ccc(cc1)O	0.41	0.0
Compound_772	NCCOc1ccc(cc1)Oc1ccc(cc1)O	0.19	0.0
Compound_773	CC(CN1(=O)CCCCC1)Cc1ccc(cc1)C(C)(C)C	0.4	0.0
Compound_774	CC(Cc1ccc(cc1)C(C(=O)O)(C)C)CN1CCCCC1	0.03	0.0
Compound_775	OCC(c1ccc(cc1)CC(CN1CCCCC1)C)(C)C	0.12	0.0
Compound_776	CC(Cc1ccc(cc1)C(C)(C)C)CN1CCC(CC1)O	0.01	0.0
Compound_777	CC(C(=O)O)Cc1ccc(cc1)C(C)(C)C	0.66	1.0
Compound_778	OC(=O)C(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1	0.01	0.0
Compound_779	OCC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1	0.05	0.0
Compound_780	OCCNCC(Cc1ccc(cc1)C(C)(C)C)C	0.13	0.0
Compound_781	CC(Cc1ccc(cc1)C(C)(C)C)CNCC(O)C	0.06	0.0
Compound_782	Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C	0.09	0.0
Compound_783	CC(N1N=C(C(C1=O)(O)c1ccccc1C)N)C	0.06	0.0
Compound_784	N#Cc1c(C)nn(c1Oc1ccccc1)C	0.84	1.0
Compound_785	Cc1n[nH]c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1	0.12	0.0
Compound_786	ON=Cc1c(C)nn(c1Oc1ccccc1)C	0.13	0.0
Compound_787	OCc1ccc(cc1)CC(=O)OC(C)(C)C	0.74	1.0
Compound_788	OCc1ccc(cc1)C(=O)O	0.4	0.0
Compound_789	OC(=O)c1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	0.04	0.0
Compound_790	Oc1ccc(cc1)Oc1n(C)nc(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)C	0.1	0.0
Compound_791	OCc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	0.04	0.0
Compound_792	Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)O)Oc1ccccc1)C	0.02	0.0
Compound_793	O=Cc1c(C)nn(c1Oc1ccccc1)C	0.25	0.0
Compound_794	Cn1nc(c(c1Oc1ccccc1)C(=O)O)C	0.06	0.0
Compound_795	O=Cc1c([nH]nc1C)Oc1ccccc1	0.36	0.0
Compound_796	NC(=O)c1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.5	0.0
Compound_797	OC(=O)c1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.23	0.0
Compound_798	NC(=O)c1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.58	1.0
Compound_799	OC(=O)c1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.37	0.0
Compound_800	OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.57	1.0
Compound_801	COc1nc(NC(=O)N)nc(c1)OC	0.1	0.0
Compound_802	COc1cc(OC)nc(n1)Nc1ncccc1C(F)(F)F	0.29	0.0
Compound_803	COc1cc(OC)nc(n1)N(c1ncccc1C(F)(F)F)C(=O)N	0.08	0.0
Compound_804	NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F	0.07	0.0
Compound_805	COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F	0.18	0.0
Compound_806	Oc1ncccc1C(F)(F)F	0.88	1.0
Compound_807	COc1nc(nc(c1)O)Nc1ncccc1C(F)(F)F	0.15	0.0
Compound_808	COc1cc(O)nc(n1)N(c1ncccc1C(F)(F)F)C(=O)N	0.03	0.0
Compound_809	FC(c1cccnc1S(=O)(=O)N)(F)F	0.38	0.0
Compound_810	OC(=O)c1cnccc1C(F)(F)F	0.2	0.0
Compound_811	NC(=O)c1cnccc1C(F)(F)F	0.22	0.0
Compound_812	Oc1ncc(c(c1)C(F)(F)F)C(=O)O	0.13	0.0
Compound_813	O=C(c1cnccc1C(F)(F)F)NCC(=O)O	0.01	0.0
Compound_814	O=C(c1cnccc1C(F)(F)F)NCC(=O)N	0.01	0.0
Compound_815	Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F	0.45	0.0
Compound_816	OC(=O)c1n[nH]c(n1)S(=O)(=O)N	0.01	0.0
Compound_817	Fc1cccc(c1NS(=O)(=O)c1[nH]nc(n1)C(=O)O)F	0.09	0.0
Compound_818	Fc1cccc(c1NS(=O)(=O)c1ncn[nH]1)F	0.65	1.0
Compound_819	NS(=O)(=O)c1n[nH]cn1	0.27	0.0
Compound_820	OC(=O)C(Oc1ccc(cc1)O)C	0.6	1.0
Compound_821	Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F	0.93	1.0
Compound_822	Clc1cc(cnc1Nc1c(N)cc(c(c1N)Cl)C(F)(F)F)C(F)(F)F	0.54	1.0
Compound_823	Clc1cc(cnc1Nc1c(cc(c(c1N(=O)=O)O)C(F)(F)F)N(=O)=O)C(F)(F)F	0.05	0.0
Compound_824	Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)N(=O)=O)C(F)(F)F	0.69	1.0
Compound_825	N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F	0.38	0.0
Compound_826	N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O	0.05	0.0
Compound_827	OC(=O)CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.03	0.0
Compound_828	C#CCN1C(=O)COc2c1cc(NC(=O)C1=C(CCCC1)C(=O)O)c(c2)F	0.02	0.0
Compound_829	O=C1COc2c(N1)cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.03	0.0
Compound_830	OC(=O)c1ncc(c(c1S(=O)(=O)O)O)C(F)(F)F	0.61	1.0
Compound_831	OC(=O)c1ncc(c(c1Cl)O)C(F)(F)F	0.4	0.0
Compound_832	OC(=O)c1ncc(cc1S)C(F)(F)F	0.12	0.0
Compound_833	OC(c1ncc(cc1Cl)C(F)(F)F)NC(=O)c1c(Cl)cccc1Cl	0.15	0.0
Compound_834	CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F	0.31	0.0
Compound_835	OC(=O)c1ncc(cc1S(=O)(=O)O)C(F)(F)F	0.8	1.0
Compound_836	Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F	0.7	1.0
Compound_837	OC(=O)c1ncc(cc1Cl)C(F)(F)F	0.69	1.0
Compound_838	OC(=O)c1nc(O)c(cc1S(=O)(=O)O)C(F)(F)F	0.78	1.0
Compound_839	OC(=O)c1nc(O)c(cc1Cl)C(F)(F)F	0.21	0.0
Compound_840	OC(c1ncc(cc1Cl)C(F)(F)F)CNC(=O)c1ccccc1C(F)(F)F	0.02	0.0
Compound_841	CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C(=O)N	0.02	0.0
Compound_842	CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1cccc(c1Cl)O)/C1=NOCCO1	0.04	0.0
Compound_843	COc1cc(OC)nc(n1)C1C(=O)NC(=O)c2c1cnc(c2)C(F)(F)F	0.03	0.0
Compound_844	COc1cc(O)nc(n1)C1C(=O)NC(=O)c2c1cnc(c2)C(F)(F)F	0.04	0.0
Compound_845	Oc1cc(O)nc(n1)C1C(=O)NC(=O)c2c1cnc(c2)C(F)(F)F	0.02	0.0
Compound_846	COc1cc(OC)nc(n1)N(c1nc(ccc1C(=O)OC)C(F)(F)F)C(=O)N	0.15	0.0
Compound_847	COc1nc(nc(c1)O)Nc1nc(ccc1C(=O)OC)C(F)(F)F	0.03	0.0
Compound_848	OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F	0.03	0.0
Compound_849	Clc1ccc(c(c1)Cl)n1c(=O)c2cc(F)ccc2n(c1=O)C	0.02	0.0
Compound_850	ClCC1CN(C(=O)C1O)c1cccc(c1)C(F)(F)F	0.11	0.0
Compound_851	ClCC1CC(=O)N(C1)c1cccc(c1)C(F)(F)F	0.18	0.0
Compound_852	COc1nc(F)c(c(c1Cl)N)Cl	0.8	1.0
Compound_853	Clc1c(O)nc(c(c1N)Cl)F	0.49	0.0
Compound_854	OC(=O)C(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C	0.48	0.0
Compound_855	CC(Oc1cc(ccc1O)NC(=O)c1ccccc1C(F)(F)F)C	0.74	1.0
Compound_856	OCC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C	0.48	0.0
Compound_857	Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F	0.76	1.0
Compound_858	O=C(c1ccccc1C(F)(F)F)Nc1ccc(c(c1)O)O	0.46	0.0
Compound_859	COc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F	0.97	1.0
Compound_860	COc1cc(ccc1O)NC(=O)c1ccccc1C(F)(F)F	0.73	1.0
Compound_861	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1cc(N)ccc1C(=O)N(C)C	0.11	0.0
Compound_862	Nc1ccc(c(c1)S(=O)(=O)N)C(=O)N(C)C	0.07	0.0
Compound_863	O=CNc1ccc(c(c1)S(=O)(=O)N)C(=O)N(C)C	0.09	0.0
Compound_864	OC(=O)c1nc2c([nH]1)cccc2	0.1	0.0
Compound_865	CC(=O)c1nc2c([nH]1)cccc2	0.27	0.0
Compound_866	OC(=O)[C@H]1c2c(C)cccc2[C@H]2[C@]31CC(=C)[C@](C3)(O)CC2	0.07	0.0
Compound_867	OC(=O)[C@H]1[C@H]2C([C@H]3[C@]41CC(=C)[C@](C4)(O)CC3)C=C[C@@H]([C@@]2(C)C(=O)O)O	0.25	0.0
Compound_868	OC(=O)[C@H]1[C@H]2C(=CC3[C@@H]([C@@]2(C)C(=O)O3)O)[C@H]2[C@]31CC(=C)[C@](C3)(O)CC2	0.26	0.0
Compound_869	OC(=O)CP(=O)(O)C	0.05	0.0
Compound_870	CC(=O)NC(C(=O)O)CCP(=O)(O)C	0.03	0.0
Compound_871	OC(=O)P(=O)(O)C	0.02	0.0
Compound_872	NC(=N)NCCCCCCCCNC(=N)N	0.58	1.0
Compound_873	NC(=N)N(CCCCCCCCNC(=N)N)CCCCCCCCNC(=N)N	0.68	1.0
Compound_874	NCCCCCCCCN(C(=N)N)CCCCCCCCNC(=N)N	0.56	1.0
Compound_875	NCCCCCCCCNC(=N)N	0.6	1.0
Compound_876	NCCCCCCCCNCCCCCCCCNC(=N)N	0.38	0.0
Compound_877	NCCCCCCCCN(C(=N)N)CCCCCCCCN	0.56	1.0
Compound_878	NCCCCCCCCNCCCCCCCCN	0.83	1.0
Compound_879	Cn1cc(cc(c1=O)Cl)C(F)(F)F	0.03	0.0
Compound_880	OC1CCC(CC1)n1c(=O)nc(n(c1=O)C)N(C)C	0.03	0.0
Compound_881	CNc1nc(=O)n(c(=O)n1C)C1CCC(CC1)O	0.01	0.0
Compound_882	CC1N(C(=O)N)C(=O)SC1c1ccc(cc1)Cl	0.15	0.0
Compound_883	CC1NC(=O)SC1c1ccc(cc1)Cl	0.8	1.0
Compound_884	OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl	0.17	0.0
Compound_885	O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl	0.38	0.0
Compound_886	OC1CCC(CC1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl	0.2	0.0
Compound_887	O=C1CCC(CC1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl	0.25	0.0
Compound_888	Cc1c[nH]c(=O)o1	0.08	0.0
Compound_889	CC(C1(C)N=C(NC1=O)c1ncc(cc1C(=O)O)C(=O)O)C	0.09	0.0
Compound_890	CC(C1(C)N=C(NC1=O)c1ncc(cc1O)C(=O)O)C	0.03	0.0
Compound_891	O=C1NC(=O)N(C1)Cc1ccc(nc1)Cl	0.03	0.0
Compound_892	O=N(=O)/N=C/1\NCC(N1Cc1ccnc(c1)Cl)O	0.03	0.0
Compound_893	Clc1ccc(cn1)CN1C(=O)CNC1=O	0.03	0.0
Compound_894	N/C(=N\N(=O)=O)/NCc1ccc(nc1)Cl	0.34	0.0
Compound_895	NC(=O)Nc1ccc(cc1)OC(F)(F)F	0.65	1.0
Compound_896	COC(=O)N(c1ccc(cc1)OC(F)(F)F)C(=O)NN=C1Cc2c(C1(O)C(=O)OC)cc(cc2)Cl	0.07	0.0
Compound_897	COC(=O)C1C2OCN(NC2c2c1cc(Cl)cc2)CNc1ccc(cc1)OC(F)(F)F	0.03	0.0
Compound_898	NC(=O)Nc1nc(C)nc(n1)O	0.22	0.0
Compound_899	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1cc(O)ccc1C(=O)OC	0.19	0.0
Compound_900	Ic1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)O)C(=O)O	0.06	0.0
Compound_901	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)O	0.05	0.0
Compound_902	NC(=O)NC(NC(=O)Nc1nc(C)nc(n1)O)N	0.04	0.0
Compound_903	NC(=O)c1cc(I)c(c(c1)I)O	0.35	0.0
Compound_904	NC(=O)Nc1cc(Cl)cc(c1)Cl	0.76	1.0
Compound_905	CC(N(C(=O)NCC(=O)O)C(=O)Nc1cc(Cl)cc(c1)Cl)C	0.03	0.0
Compound_906	Clc1cc(cc(c1)Cl)NC(=O)N1C(=O)CNC1=O	0.07	0.0
Compound_907	CC(N1C(=O)CNC1=O)C	0.12	0.0
Compound_908	CC(NC(=O)N(C(=O)Nc1cc(Cl)cc(c1)Cl)CC(=O)O)C	0.11	0.0
Compound_909	CC(NC(=O)CNC(=O)Nc1cc(Cl)cc(c1)Cl)C	0.26	0.0
Compound_910	CC(NC(=O)NCC(=O)Nc1cc(Cl)cc(c1)Cl)C	0.19	0.0
Compound_911	CC(c1ccc(cc1)C(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)OC(C)C	0.05	0.0
Compound_912	OCC(c1ccc(cc1)NC(=O)N(C)C)C	0.33	0.0
Compound_913	CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O	0.27	0.0
Compound_914	NC(=O)Nc1ccc(cc1)C(C(=O)O)C	0.13	0.0
Compound_915	O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C	0.49	0.0
Compound_916	NC(=O)Nc1ccc(cc1)C(O)(C)C	0.39	0.0
Compound_917	CNC(=O)Nc1ccc(cc1)C(O)(C)C	0.63	1.0
Compound_918	OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F	0.18	0.0
Compound_919	N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1	0.85	1.0
Compound_920	NC=C(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1	0.39	0.0
Compound_921	CO/N=C(\c1ccccc1COc1ccccc1C(=O)O)/C(=O)O	0.05	0.0
Compound_922	NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl	0.48	0.0
Compound_923	OCC1(C)C(C1/C=C(/C(F)(F)F)\Cl)C(=O)O	0.38	0.0
Compound_924	N#CC(c1cccc(c1)Oc1ccc(cc1)O)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl	0.85	1.0
Compound_925	OC1CCc2c1c(=O)[nH]c(=O)[nH]2	0.03	0.0
Compound_926	OC1CCc2c1c(=O)n(c(=O)[nH]2)C1CCCCC1	0.01	0.0
Compound_927	OC1CCC(CC1)n1c(=O)[nH]c2c(c1=O)CCC2	0.0	0.0
Compound_928	O=C1CCC(CC1)n1c(=O)[nH]c2c(c1=O)CCC2	0.01	0.0
Compound_929	O=C1CCc2c1c(=O)n(c(=O)[nH]2)C1CCCCC1	0.01	0.0
Compound_930	O=C1NC(=O)C(C(=O)N1C1CCCCC1)C(=O)O	0.0	0.0
Compound_931	NC(=O)NC1=C(C(=O)O)C(CC1)O	0.01	0.0
Compound_932	NC1=C(C(=O)O)C(CC1)O	0.02	0.0
Compound_933	O=c1c2c(CCC2OS(=O)(=O)O)[nH]c(=O)n1C1CCCCC1	0.07	0.0
Compound_934	NC(=O)NC(=O)C1=C(CCC1)OS(=O)(=O)O	0.04	0.0
Compound_935	NC(=O)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F	0.36	0.0
Compound_936	COc1cc(CCNC(=O)C(c2ccc(cc2)Cl)O)ccc1O	0.03	0.0
Compound_937	C#CCOc1ccc(cc1OC)CCNC(=O)C(c1ccc(cc1)Cl)O	0.02	0.0
Compound_938	C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)O	0.08	0.0
Compound_939	C#CCOC(c1ccc(cc1)Cl)C(=O)O	0.38	0.0
Compound_940	C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)O)O	0.05	0.0
Compound_941	C=CCOc1ccc(cc1OC)CCNC(=O)C(c1ccc(cc1)Cl)OCC#C	0.04	0.0
Compound_942	C=CCOc1ccc(cc1O)CCNC(=O)C(c1ccc(cc1)Cl)OCC#C	0.18	0.0
Compound_943	OCCCOc1ccc(cc1OC)CCNC(=O)C(c1ccc(cc1)Cl)OCC#C	0.01	0.0
Compound_944	C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC=CO	0.05	0.0
Compound_945	CCCCCCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.79	1.0
Compound_946	O=C1NS(=O)(=O)c2c1ccc(c2)CNS(=O)(=O)C	0.09	0.0
Compound_947	COC(=O)c1ccc(cc1S(=O)(=O)N)CNS(=O)(=O)C	0.11	0.0
Compound_948	NC(=N)NC(=O)NS(=O)(=O)c1cc(ccc1C(=O)O)CNS(=O)(=O)C	0.01	0.0
Compound_949	COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1cc(ccc1C(=O)OC)CNS(=O)(=O)C	0.07	0.0
Compound_950	COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1cc(ccc1C(=O)O)CNS(=O)(=O)C	0.11	0.0
Compound_951	OC(=O)c1ccc(cc1N)S(=O)(=O)C	0.03	0.0
Compound_952	OCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)O)C	0.07	0.0
Compound_953	OC(=O)[C@H](N(c1c(C)cccc1C)C(=O)C(=O)O)C	0.14	0.0
Compound_954	COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)C(=O)O)C	0.22	0.0
Compound_955	COCC(=O)Nc1c(C)cccc1C	0.34	0.0
Compound_956	COCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)O)C	0.61	1.0
Compound_957	OC(=O)C(CSCC(=O)N(c1c(C)cccc1C)Cn1cccn1)N	0.01	0.0
Compound_958	SCC(=O)N(c1c(C)cccc1C)Cn1cccn1	0.09	0.0
Compound_959	ClCC(=O)N(c1c(C)cccc1CO)Cn1cccn1	0.37	0.0
Compound_960	OCC(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1	0.03	0.0
Compound_961	OCC(=O)N(c1c(C)cccc1C)Cn1cccn1	0.06	0.0
Compound_962	O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)C	0.17	0.0
Compound_963	CC(=O)N(c1c(C)cccc1C)Cn1cccn1	0.19	0.0
Compound_964	OC(=O)CS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1	0.09	0.0
Compound_965	OCc1cccc(c1N(C(=O)CS(=O)(=O)O)Cn1cccn1)C	0.13	0.0
Compound_966	O=C(C1CCC(C1(O)Cn1ncnc1)(C)C)c1ccc(cc1)Cl	0.79	1.0
Compound_967	COc1cc(C)c(c(c1)C)S(=O)(=O)C	0.97	1.0
Compound_968	Cc1cc(O)cc(c1S(=O)(=O)C)C	0.95	1.0
Compound_969	COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C(=O)O	0.33	0.0
Compound_970	NC(=S)N1CCNC1=S	0.05	0.0
Compound_971	CNC(=O)Nc1ccc(cc1)Br	0.94	1.0
Compound_972	CONC(=O)Nc1ccc(cc1)Br	0.96	1.0
Compound_973	NC(=O)Nc1ccc(cc1)Br	0.79	1.0
Compound_974	CCc1cccc(c1N[C@H](C(=O)O)C)C	0.01	0.0
Compound_975	COc1cc(O)nc2n1nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C	0.62	1.0
Compound_976	COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C	0.62	1.0
Compound_977	COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C(=O)O)Br)C	0.85	1.0
Compound_978	COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C(=O)O	0.93	1.0
Compound_979	O=c1[nH]c(=O)[nH]nc1C(C)(C)C	0.46	0.0
Compound_980	CC(c1n[nH]c(=O)n(c1=O)C)(C)C	0.06	0.0