Index	SMILES	Probability	Label
Compound_1	Oc1ccc(cc1)C(=O)/C=C/c1ccccc1	0.99	1.0
Compound_2	CN(C[C@H](CN1c2ccccc2CCc2c1cccc2)C)C	0.0	0.0
Compound_3	CC(CCCCCCCCCCCCCCCC(=O)O)O	0.13	0.0
Compound_4	CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)O	0.19	0.0
Compound_5	CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)O	0.17	0.0
Compound_6	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C	0.01	0.0
Compound_7	O[C@@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.01	0.0
Compound_8	CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O	0.08	0.0
Compound_9	COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)[C@H](CO3)O	0.4	0.0
Compound_10	OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CSC1C(=CC(C=C1N(=O)=O)N(=O)=O)N(=O)=O)O	0.04	0.0
Compound_11	OC(=O)CCCC=CC[C@H]1[C@@H]2CC[C@H]([C@@H]1NS(=O)(=O)c1ccccc1)C2	0.07	0.0
Compound_12	CCC=CCC=CCC=CCCCCC=CCCCC(=O)O	0.36	0.0
Compound_13	CC(CCCCCCCCCCCCCC(=O)O)O	0.13	0.0
Compound_14	CC(CCCCCCC=CCCCCCCCC(=O)O)O	0.12	0.0
Compound_15	OCCCCCCCCC=CCCCCCCCC(=O)O	0.32	0.0
Compound_16	O=C(CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O	0.98	1.0
Compound_17	COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(c(c1)O)O	0.94	1.0
Compound_18	COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1	0.98	1.0
Compound_19	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1O	0.99	1.0
Compound_20	Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O	0.95	1.0
Compound_21	O=CC=CC=O	0.82	1.0
Compound_22	N#C/C(=C\c1ccc(c(c1)O)O)/C(=NCc1ccccc1)O	0.12	0.0
Compound_23	COc1cc(C=Cc2ccc(c(c2)O)OC)cc(c1OC)OC	0.8	1.0
Compound_24	CCCCCC1OC1CC=CCCCCCCCC(=O)O	0.17	0.0
Compound_25	CC(=CC=CC(=CC(=O)O)C)/C=C/C12OC2(C)CCCC1(C)C	0.47	0.0
Compound_26	Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.84	1.0
Compound_27	COc1c(oc2c(c1=O)ccc(c2)O)c1ccccc1	0.96	1.0
Compound_28	COc1cc(ccc1OC)c1oc2cc(O)ccc2c(=O)c1O	0.97	1.0
Compound_29	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O	0.97	1.0
Compound_30	COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O	0.95	1.0
Compound_31	Oc1cccc(c1)c1cc(=O)c2c(o1)cc(cc2)O	0.99	1.0
Compound_32	Oc1ccc2c(c1)oc(cc2=O)c1ccccc1O	1.0	1.0
Compound_33	COc1ccccc1c1cc(=O)c2c(o1)cc(cc2)O	0.98	1.0
Compound_34	Oc1ccc2c(c1)oc(c(c2=O)C)c1ccccc1	0.98	1.0
Compound_35	Oc1cccc2c1c(=O)c(c(o2)c1ccccc1)O	0.99	1.0
Compound_36	Oc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1	0.92	1.0
Compound_37	Oc1cccc(c1)c1cc(=O)c2c(o1)cc(c(c2)O)O	0.99	1.0
Compound_38	Oc1cc(C)c2c(c1)oc(cc2=O)c1ccccc1	0.98	1.0
Compound_39	Oc1cccc(c1)c1oc2cc(O)ccc2c(=O)c1O	0.97	1.0
Compound_40	N#Cc1cc2ccc(cc2oc1=O)O	0.95	1.0
Compound_41	Oc1ccc2c(c1)oc(=O)c(c2c1ccccc1)c1ccccc1	0.99	1.0
Compound_42	ClCc1cc(=O)oc2c1ccc(c2)O	0.92	1.0
Compound_43	COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC	0.95	1.0
Compound_44	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O	0.97	1.0
Compound_45	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)O)O)ccc1O	0.89	1.0
Compound_46	OC(=O)[C@H]1OC(Oc2ccc3c(c2)[nH]c2c3ccnc2C)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_47	Cc1nccc2c1[nH]c1c2ccc(c1)OS(=O)(=O)O	0.54	1.0
Compound_48	OC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.88	1.0
Compound_49	CN1CCN(CC1)c1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)N=c1[nH][nH]c(c1)C	0.05	0.0
Compound_50	OCC=C(C=CC=C(/C=C/C1=C(C)C(O)CCC1(C)C)C)C	0.05	0.0
Compound_51	CNCC[C@@H](c1ccccc1)Oc1ccccc1C	0.01	0.0
Compound_52	CC[C@H](C(c1ccccc1)(c1ccccc1)C[C@H](NC)C)OC(=O)C	0.51	1.0
Compound_53	CCCCCC=CCC1OC1CCCCCCCC(=O)O	0.17	0.0
Compound_54	COc1cc(cc(c1OC)OC)c1oc2cc(O)ccc2c(=O)c1O	0.95	1.0
Compound_55	Clc1ccc2c(c1)N(CCC2=NOS(=O)(=O)O)C(=O)c1ccccc1C	0.36	0.0
Compound_56	CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccccc1	0.79	1.0
Compound_57	CNCC/C=C\1/c2ccccc2CC(c2c1cccc2)O	0.06	0.0
Compound_58	COc1ccc(cc1CNC1C2CCN(C1C(c1ccccc1)c1ccccc1)CC2)C(=C)C	0.02	0.0
Compound_59	COc1ccc(cc1CNC1C2CCN(C1C(c1ccccc1)c1ccccc1)CC2)C(O)(C)C	0.01	0.0
Compound_60	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cc1)C(CO)(C)C)c1ncccn1	0.03	0.0
Compound_61	OCCOc1nc(nc(c1Oc1ccccc1O)NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ncccn1	0.03	0.0
Compound_62	Fc1cccc(c1)CCN1CCN(CC1)CCCc1c[nH]c2c1cc(cc2)n1cnnc1	0.0	0.0
Compound_63	Cc1ccc(c(c1)O)C(=C)C	0.91	1.0
Compound_64	Oc1ccc(cc1)C1COc2c(C1O)ccc(c2)O	0.82	1.0
Compound_65	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC/C=C/c1ccccc1)C	0.28	0.0
Compound_66	OCCOC[C@H]1N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](CC(C)C)N(C)C(=O)CN(C(=O)[C@@H](N=C([C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H](N(C(=O)[C@@H](N(C1=O)C)CC(C)C)C)CC(C)C)C)C(C)C)C)[C@@H]([C@@H](C/C=C/C)C)O)O)CC)C)C(C)C	0.03	0.0
Compound_67	C/C=C/CC(C(C1C(=NC(CC)C(=O)N(C)CC(=NC(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C(=NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)O)C)O)O)O)O)O)C	0.03	0.0
Compound_68	CC(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)C(O)CCC1(C)C	0.09	0.0
Compound_69	Oc1ccc(cc1)C=CCN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F	0.05	0.0
Compound_70	COc1c(CC=C(CCC(=O)O)C)c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1C)COC2=O	0.36	0.0
Compound_71	CCCCC(C=CCC=CCC=CCC=CCCCC(=O)O)O	0.13	0.0
Compound_72	CCCC(CC=CCC=CCC=CCC=CCCCC(=O)O)O	0.1	0.0
Compound_73	CC([C@H](/C=C/[C@H]([C@H]1CCC2[C@]1(C)CCC/C/2=C\C=C\1/CC(CCC1=C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)C	0.29	0.0
Compound_74	OC1CCC(=C)/C(=C\C=C\2/CCC[C@]3(C2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)C)C)C)/C1	0.22	0.0
Compound_75	Clc1ccc(cc1)c1ccc(c(c1)O)Cl	1.0	1.0
Compound_76	OC(=O)[C@H]1O[C@@H](OC(=O)c2cccc(c2)Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.26	0.0
Compound_77	Clc1cc(O)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl	0.99	1.0
Compound_78	O=NN1CCCC1O	0.06	0.0
Compound_79	N#C[C@H](c1cccc(c1)Oc1ccc(cc1)O)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Br)Br	0.95	1.0
Compound_80	OCC1=C(/C=C/C(=CC=CC(=CC(=O)O)C)C)C(CCC1)(C)C	0.05	0.0
Compound_81	O=C1N=C([C@@H](S1)Cc1ccc(cc1)OC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)O	0.11	0.0
Compound_82	CC[C@]1(N=C(N=C1O)O)c1ccccc1	0.03	0.0
Compound_83	C[C@@]1(CC)CC(=NC1=O)O	0.04	0.0
Compound_84	O[C@@H](COc1ccc(cc1)COCCOC(C)C)CNC(C)C	0.01	0.0
Compound_85	O[C@H]([C@@H](N=C(COc1c(C)cccc1C)O)Cc1ccccc1)C[C@@H](N=C([C@H](N1CCCN=C1O)C(C)C)O)Cc1ccccc1	0.02	0.0
Compound_86	O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)C)C)C	0.0	0.0
Compound_87	CN1[C@@H]2CC[C@H]1CC(C2)N=C(c1cc(Cl)cc2c1OC(C2)(C)C)O	0.01	0.0
Compound_88	COC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](C(C)(C)C)N=C(OC(C)(C)C)O)O)C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)C)O	0.25	0.0
Compound_89	[O-]C(=Nc1ccc(cc1)C(=O)O)C	0.11	0.0
Compound_90	CN[C@H](Cc1ccccc1OC)C	0.35	0.0
Compound_91	COc1ccc(cc1)c1nc2c([nH]1)ccc(c2)C1=NN=C(C[C@@H]1C)O	0.03	0.0
Compound_92	COc1ccc(cc1)C[C@H](N)C	0.37	0.0
Compound_93	O=C1N=C(O)[C@](C(=O)N1C)(C)C1=CCCCC1	0.01	0.0
Compound_94	COc1cc2c(cc1OC)OC[C@@H]1[C@@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C	0.36	0.0
Compound_95	COc1ccccc1C[C@H](N)C	0.37	0.0
Compound_96	CN(Cc1cc(=O)oc2c1ccc(c2)O)C	0.41	0.0
Compound_97	COc1ccc2c(c1)oc(=O)cc2CN	0.63	1.0
Compound_98	COc1ccc2c(c1)oc(=O)cc2CN(C)C	0.61	1.0
Compound_99	CNCc1cc(=O)oc2c1ccc(c2)OC	0.61	1.0
Compound_100	Oc1ccc2c(c1O)ccc1c2cccc1	1.0	1.0
Compound_101	ONC(=N)N/N=C/c1c(Cl)cccc1Cl	0.41	0.0
Compound_102	ClCCN[P@@]1(=O)OCCCN1CCCl	0.11	0.0
Compound_103	CCCN1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)C	0.04	0.0
Compound_104	OC[C@H]1CN(C)[C@H]2[C@@](C1)(OC)c1cccc3c1c(C2)cn3C	0.02	0.0
Compound_105	COc1cc2c(cc1OC)Cc1c2[nH][nH]c1=Nc1cccc(c1)F	0.03	0.0
Compound_106	NCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.03	0.0
Compound_107	Oc1ccc2c(c1)[nH]c(n2)S(=O)Cc1nccc(c1C)OCC(F)(F)F	0.05	0.0
Compound_108	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C=O)Cl	0.25	0.0
Compound_109	COc1ccc(cc1)c1cc(nn1c1ccc(c(c1)CO)S(=O)(=O)N)C(F)(F)F	0.23	0.0
Compound_110	OCC(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C	0.01	0.0
Compound_111	OCC(N[C@H](C(=O)c1cccc(c1)Cl)C)(C)C	0.3	0.0
Compound_112	COc1ccc2c(c1)ccc(c2)C(CC(=O)C)O	0.88	1.0
Compound_113	CNCC[C@H](c1ccccc1)Oc1ccc(cc1C)O	0.01	0.0
Compound_114	OC1CCCn2c1c(C(=N)O)c(c2c1cccnc1)Cl	0.01	0.0
Compound_115	OCc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1	0.07	0.0
Compound_116	OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)O	0.02	0.0
Compound_117	CCn1nnc(n1)C1=CCCNC1	0.02	0.0
Compound_118	Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCC[C@@H]2O	0.0	0.0
Compound_119	COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(O)C	0.06	0.0
Compound_120	CN[C@H](C1(CCC1)c1ccc(cc1)Cl)CC(C)C	0.13	0.0
Compound_121	Oc1ccc(cc1)C1COc2c(C1=O)c(O)cc(c2)O	0.97	1.0
Compound_122	CCCN(CCc1ccc(c(c1)OCCc1ccccc1)OC)CCC	0.01	0.0
Compound_123	O=C1CC(C)(C)C(C(=O)N1CCCCN1CCN(CC1)c1ncccn1)O	0.0	0.0
Compound_124	CCC[C@@H]1O[C@H]2[C@](O1)(SC)[C@@]1([C@@H](C2)[C@@H]2C[C@H](F)C3=CC(=O)CC[C@@]3([C@]2([C@H](C1)O)F)C)C	0.31	0.0
Compound_125	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(=O)O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.05	0.0
Compound_126	OC1=Nc2c(CC1)ccc(c2)OCCCCN1CCN(CC1)c1ccc(c(c1Cl)Cl)O	0.01	0.0
Compound_127	CN1CCN(CC1)C(=N[C@H](C(=N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)O)Cc1ccccc1)O	0.02	0.0
Compound_128	COc1ccc(cn1)[C@@H](N1CCN(C1=O)CCCc1ccc2c(n1)NCCC2)CC(=O)O	0.0	0.0
Compound_129	CC(NCC[C@@H](c1cc(C)ccc1O)c1ccccc1)C	0.01	0.0
Compound_130	C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC(=C)[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)O	0.05	0.0
Compound_131	ONc1nc2c(s1)cc(cc2)OC(F)(F)F	0.9	1.0
Compound_132	CNC[C@@H](C1(O)CCCCC1)c1ccc(cc1)OC	0.01	0.0
Compound_133	Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)C1CCNCC1	0.02	0.0
Compound_134	CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)O	0.18	0.0
Compound_135	CCc1ccc(nc1)C(COc1ccc(cc1)CC1SC(=O)N=C1O)O	0.04	0.0
Compound_136	Oc1ccc(nc1)N(CCOc1ccc(cc1)CC1SC(=O)N=C1O)C	0.02	0.0
Compound_137	CN[C@@H]1CN(C[C@H]1OC)c1ccc2c(n1)n(cc(c2=O)C(=O)O)c1nccs1	0.0	0.0
Compound_138	CNCCOC1(CC2C(C1(C)CC2)(C)C)c1ccccc1	0.02	0.0
Compound_139	OC/C=C/[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21	0.04	0.0
Compound_140	O=C(c1ccc(cc1)CN1CCNCC1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C	0.03	0.0
Compound_141	OCC(N[C@@H](C(=O)c1cccc(c1)Cl)C)(C)C	0.3	0.0
Compound_142	CNCC[C@H](c1ccccc1)Oc1ccccc1CO	0.01	0.0
Compound_143	COc1ccc(cc1C1(F)C(=Nc2c1ccc(c2)C(F)(F)F)O)Cl	0.67	1.0
Compound_144	COC([C@@]1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N(c1ccc(cc1)Cl)Cc1nnn(n1)C)N)OC	0.03	0.0
Compound_145	OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2[C@@H](CC[C@@H](c3ccc(cc3)F)O)C(=O)N2c2ccc(cc2)F)[C@@H]([C@H]([C@@H]1O)O)O	0.04	0.0
Compound_146	COc1ccc(cc1C[C@@H]1COc2c([C@@H]1O)cc(cc2)OCc1sc2c(n1)cc(c(c2)F)F)NS(=O)(=O)C(F)(F)F	0.56	1.0
Compound_147	OC(=O)Cc1cc(C)ccc1Nc1c(F)cc(cc1Cl)O	0.38	0.0
Compound_148	O=C(c1ccc(cc1)n1cncc1)/C=C/c1ccc(cc1)N(C)C	0.31	0.0
Compound_149	CN=C(Cc1ccc2c(c1)n(cc2)C1CCN(CC1)CCc1ccccc1F)O	0.0	0.0
Compound_150	CC(CCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)O	0.02	0.0
Compound_151	COc1cccc(c1c1ccc(cc1)C[C@@H](C(=O)O)N=C(c1c(Cl)cccc1Cl)O)OC	0.12	0.0
Compound_152	CCc1ccc2c(n1)n(CC)c(=O)nc2C1CCCCC1	0.01	0.0
Compound_153	Oc1ccc(cc1CNC1CCCNC1c1ccccc1)OC(F)(F)F	0.01	0.0
Compound_154	O=c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)O)ccc(c1)OCc1ccccc1	0.88	1.0
Compound_155	COC1OCCN(C1)[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO	0.14	0.0
Compound_156	CCNCC#CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O	0.04	0.0
Compound_157	C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCC(=O)C1(C)C	0.21	0.0
Compound_158	OC(=O)CCc1c(C)[nH]c(c1C)/C=C/1\C(=Nc2c1ccc(c2)O)O	0.01	0.0
Compound_159	COCCCOc1ccnc(c1C)CSc1nc2c([nH]1)cccc2	0.05	0.0
Compound_160	CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)C[C@H](C1)NS(=O)(=O)N(CC)CC	0.14	0.0
Compound_161	OC(=O)[C@H]1OC(O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O	0.74	1.0
Compound_162	OCC(c1ccccc1CC[C@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCC1(CC1)CC(=O)O)(O)C	0.29	0.0
Compound_163	CCCCCC(/C=C/C=CCC=CCC=CCCCC(=O)O)O	0.2	0.0
Compound_164	Fc1ccccc1c1nnc2n1nc(OCc1n[nH]cn1)c(c2)C(C)(C)C	0.34	0.0
Compound_165	C=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O)O	0.08	0.0
Compound_166	OC1OC(=O)C(=C1c1ccc(cc1)S(=O)(=O)C)c1ccccc1	0.58	1.0
Compound_167	O=C(c1ccc(cc1)F)CCCn1ccc(=C2C=CC(=[Cl+])C=C2)cc1	0.02	0.0
Compound_168	CCOP(=O)(Cc1ccc(cc1)C(=Nc1ccc(cc1C#N)Br)O)O	0.59	1.0
Compound_169	CCN(C(=S=O)SC)CC	0.92	1.0
Compound_170	N#Cc1cnn2c1nccc2c1cccc(c1)N=C(O)C	0.14	0.0
Compound_171	COC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)O)C	0.66	1.0
Compound_172	COC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OC/C=C/c1ccccc1)C	0.66	1.0
Compound_173	CC(OS(=O)(=O)O)(C)C	0.11	0.0
Compound_174	NC(=N)NC(=N)NCCc1ccc(cc1)O	0.07	0.0
Compound_175	OC(=Nc1c(C)cccc1C)[C@@H]1CCCCN1	0.0	0.0
Compound_176	CC(OC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)O)C)C	0.04	0.0
Compound_177	OC1CCC(CC1)n1nnnc1CCCCOc1ccc2c(c1)CCC(=O)N2	0.0	0.0
Compound_178	COc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2c(n1Cc1ccc(cc1)F)cc(cc2)O	0.01	0.0
Compound_179	COc1ccc2c(c1)c(CC(=NCC(=O)c1ccccc1)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.04	0.0
Compound_180	Cc1[nH][nH]c(=Nc2nc(Sc3ccc(cc3)NC(=O)C3CC3)nc(c2)N2CCN(=O)(CC2)C)c1	0.04	0.0
Compound_181	CNCCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2	0.02	0.0
Compound_182	OC1=Nc2c(C(C1)O)cc(cc2)OCCCCc1nnnn1C1CCCCC1	0.0	0.0
Compound_183	CC(NCC(OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)COc1cccc2c1cccc2)C	0.02	0.0
Compound_184	OC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=C)c1ccc(cc1)C(=O)O)C	0.55	1.0
Compound_185	OC(=O)Cc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=O)N=C1O	0.03	0.0
Compound_186	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)NC)C1=C3CCC(=O)C=C3CC[C@@H]21	0.16	0.0
Compound_187	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CCC(CC1)NCCCCC(=O)O	0.01	0.0
Compound_188	CNCC[C@@H](c1cccs1)Oc1cccc2c1ccc(c2)O	0.07	0.0
Compound_189	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)sc(c3C(=O)c2ccc(cc2)OCCN2CCCCC2)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.21	0.0
Compound_190	OC(=O)C(c1cccc(c1)Oc1ccc(cc1)O)C	0.69	1.0
Compound_191	OCCN=c1[nH]c2c(cccc2c2c1CCN2c1ccc(cc1C)OC)OC(F)(F)F	0.01	0.0
Compound_192	Fc1ccc(cc1)[C@@H]1NCCO[C@@H]1O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C	0.03	0.0
Compound_193	OC(=O)CC(N1CCN(C1=O)CCCc1ccc2c(n1)NCCC2)c1ccc(nc1)O	0.0	0.0
Compound_194	O=C(c1c[nH]c2c1cccc2)OC1CC2CCC(C1)N2	0.01	0.0
Compound_195	ON([C@H](c1cc2c(s1)cccc2)C)C(=N)O	0.36	0.0
Compound_196	Oc1cnc(nc1)N1CCN(CC1)CCCCN1C(=O)CC(C(C1=O)O)(C)C	0.0	0.0
Compound_197	CN1CCC=C(C1)c1n[nH]nn1	0.01	0.0
Compound_198	Cc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1	0.21	0.0
Compound_199	CN(CCCN1c2ccccc2CCc2c1cc(Cl)c(c2)O)C	0.01	0.0
Compound_200	CNc1ccccc1C(=NC(=O)Nc1ccc(c(c1)C)Oc1ncc(cn1)Br)O	0.04	0.0
Compound_201	O=C1CC(C)(C)CC(=O)N1CCCCN1CCN(CC1)c1ncc(cn1)O	0.01	0.0
Compound_202	Cc1[nH][nH]c(=Nc2nc(Sc3ccc(cc3)NC(=O)C3CC3)nc(c2)N2CCNCC2)c1	0.01	0.0
Compound_203	C=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.05	0.0
Compound_204	CCN(CCCN(C1Cc2c(C1)ccc(c2)O)c1ccccc1)CC	0.34	0.0
Compound_205	C[C@H]1[C@@H](OCc2ccc(cc2)C(=O)O)O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)C)C	0.34	0.0
Compound_206	O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O	0.03	0.0
Compound_207	COc1ccc2c(c1)[nH]cc2C(=O)c1cc(OC)c(c(c1)OC)OC	0.87	1.0
Compound_208	COc1c(OC2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccccc1	0.8	1.0
Compound_209	CCc1nn(c(=O)n1CCOc1ccccc1)CCCO	0.02	0.0
Compound_210	CN1C2CCC1CC(C2)N=C(c1cc(Cl)cc2c1OC(C2O)(C)C)O	0.01	0.0
Compound_211	Cc1c(ccnc1CS(=O)(=O)c1nc2c([nH]1)cccc2)OCC(F)(F)F	0.45	0.0
Compound_212	COC(=O)c1c(C)nc(c(c1c1ccccc1N(=O)=O)C(=O)OCC(C)C)C	0.63	1.0
Compound_213	CC/C(=C(\c1ccc(c(c1)O)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.16	0.0
Compound_214	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)O)F	0.1	0.0
Compound_215	O=C1N(/N=C/c2ccc(o2)c2ccc(cc2)Cl)CC(=O)N1CCCCN1CCNCC1	0.01	0.0
Compound_216	COc1cc(ccc1Cc1cn(c2c1cc(cc2)N=C(OC1CCC(C1)O)O)C)C(=NS(=O)(=O)c1ccccc1C)O	0.16	0.0
Compound_217	CC(COc1c(C)cccc1C)O	0.36	0.0
Compound_218	CCCNCCc1cccc2c1CC(=N2)O	0.02	0.0
Compound_219	CNCC(CN1c2ccccc2Sc2c1cc(C#N)cc2)C	0.02	0.0
Compound_220	CC(=Nc1ccc(cc1)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.04	0.0
Compound_221	COc1c(C)cnc(c1C)CS(=O)c1nc2c([nH]1)cc(cc2)O	0.24	0.0
Compound_222	Oc1ccc(cc1Cl)N1CCNCC1	0.04	0.0
Compound_223	COc1c2OC3C(c2cc2c1oc(=O)cc2)O3	0.23	0.0
Compound_224	Oc1ccc(cc1)/C=C/CN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.08	0.0
Compound_225	OCCOCCN1CCN(CC1)C1=Nc2ccccc2S(=O)c2c1cccc2	0.02	0.0
Compound_226	OCCOC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.2	0.0
Compound_227	CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(CC1)c1ccc(c(c1)Cl)O	0.04	0.0
Compound_228	CCn1nnc(n1)C1=CCCN(=O)(C1)C	0.11	0.0
Compound_229	OCCCOc1cccc(c1)CN1CCCCC1	0.06	0.0
Compound_230	CC(c1cc(cc(c1O)C(C)C)OS(=O)(=O)O)C	0.16	0.0
Compound_231	OC(COc1cccc2c1cccc2O)CNC(C)C	0.01	0.0
Compound_232	COc1cc2c(cc1OC)CC(C2=O)CC1CCNCC1	0.03	0.0
Compound_233	COc1cc(cc(c1OC)OC)C(=O)c1c[nH]c2c1ccc(c2)O	0.67	1.0
Compound_234	Clc1ccc2c(c1)N(CCCN1CCNCC1)c1c(S2)cccc1	0.02	0.0
Compound_235	O=c1ccc2c(o1)cc1c(c2)C2C(O1)O2	0.36	0.0
Compound_236	Oc1ccccc1OC(c1ccccc1)C1CNCCO1	0.01	0.0
Compound_237	CC(Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O)C	0.96	1.0
Compound_238	CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/C(O)C)/c1ccccc1	0.01	0.0
Compound_239	COc1ccc2c(c1)c(CC(=NCC(c1ccccc1)O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.04	0.0
Compound_240	Oc1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccc(cc1)F)c1ccc(cc1)F	0.05	0.0
Compound_241	O=C1N(CCCCN2CCN(CC2)c2nsc3c2cccc3)C(=O)C2=C1CCCC2	0.01	0.0
Compound_242	O=C(Nc1ccc(cc1)O)/C=C/c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O	0.63	1.0
Compound_243	C(Cc1c[nH]c2c1cc(cc2)n1cnnc1)CN1CCNCC1	0.02	0.0
Compound_244	Oc1ccc(c(c1)OS(=O)(=O)O)C(=O)C	0.18	0.0
Compound_245	O=N(=O)c1cc(ccc1COS(=O)(=O)O)N(=O)=O	0.47	0.0
Compound_246	CCCN(CCc1ccc(c(c1)OCCc1ccccc1)O)CCC	0.23	0.0
Compound_247	CCCNCCc1ccc(c(c1)OCCc1ccccc1)OC	0.18	0.0
Compound_248	Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2O	0.01	0.0
Compound_249	Oc1cnc2c(c1)C(=Nc1c(N2C2CC2)nccc1C)O	0.0	0.0
Compound_250	OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)C[C@@H](c2ccccc2C(O)(C)C)O)CC1	0.43	0.0
Compound_251	Oc1cc(O)c(cc1OS(=O)(=O)O)C(=O)C	0.07	0.0
Compound_252	Oc1cc(C)c2c(n1)N(C1CC1)c1ncccc1C(=N2)O	0.0	0.0
Compound_253	CSc1nc(c([nH]1)c1ccnc(c1)N[C@@H](c1ccccc1)C)c1ccc(cc1)F	0.11	0.0
Compound_254	CS(=O)(=O)c1cccc(c1)C1CCCNC1	0.08	0.0
Compound_255	OC1=NCS[C@H]1Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.14	0.0
Compound_256	Oc1cnc2c(c1C)N=C(O)c1c(N2C2CC2)nccc1	0.0	0.0
Compound_257	O=C1C[C@]2([C@@H]([C@H]1C)C2)C(O)(C)C	0.34	0.0
Compound_258	FC(OC([C@@H](Cl)F)(F)F)F	0.31	0.0
Compound_259	COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)O	0.03	0.0
Compound_260	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c1n[nH]c2c1cccc2	0.02	0.0
Compound_261	Clc1ccc(cc1)NCc1nnn(n1)C	0.7	1.0
Compound_262	C=CCc1cc(OC)c(c(c1)O)O	0.95	1.0
Compound_263	BrCc1ccccc1I	0.93	1.0
Compound_264	COc1cc2c(cc1O)CC(C2=O)CC1CCN(CC1)Cc1ccccc1	0.27	0.0
Compound_265	CCOc1ccccc1OCCNC(Cc1ccc(c(c1)S(=O)(=O)N)O)C	0.03	0.0
Compound_266	N#Cc1cccc2c1cc(s2)C(=O)NC(=N)N	0.41	0.0
Compound_267	OC(=O)c1cc(O)c2c(n1)c(ccc2)OS(=O)(=O)O	0.86	1.0
Compound_268	OC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F	0.04	0.0
Compound_269	COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncn(=O)c1C)c1ccc(cc1)C(F)(F)F	0.01	0.0
Compound_270	C[C@@H]1NCCN(C1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C	0.01	0.0
Compound_271	COc1ccc2c(c1)[nH]cc2C(=O)c1cc(OC)c(c(c1)OC)O	0.92	1.0
Compound_272	Clc1ccc2c(c1)C(=NC(c1n2cnn1)O)c1ccccc1	0.03	0.0
Compound_273	NCc1cc(ccc1O)OC(F)(F)F	0.1	0.0
Compound_274	Fc1ccc2c(c1)onc2C1CCN(CC1)CCCOc1ccc(cc1O)C(=O)C	0.02	0.0
Compound_275	COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CCN(=O)(C2)C	0.21	0.0
Compound_276	Clc1cccc(c1)N1CCN(CC1)CCCn1nc(n(c1=O)CCOc1ccccc1)C(O)C	0.02	0.0
Compound_277	OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)C[C@H](c2ccccc2C(O)(C)C)O)CC1	0.43	0.0
Compound_278	CC1(C)[C@@H]2CC[C@@]3([C@@]1(O)CC=C[C@@H]3C2)C	0.17	0.0
Compound_279	COc1ccc(cc1)[C@H](C1(O)CCCCC1)CN(C)C	0.03	0.0
Compound_280	CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)O	0.2	0.0
Compound_281	O=C1N=C(C(S1)Cc1ccc(cc1)OCCNc1ccccn1)O	0.03	0.0
Compound_282	COc1c(OC2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccccc1)O	0.91	1.0
Compound_283	C[C@H](Cc1ccc(cc1)O)N	0.25	0.0
Compound_284	C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=N[C@H](C(=O)O)Cc1ccccc1)O	0.07	0.0
Compound_285	Clc1ccc2c(c1)C(=N[C@H](C(=O)N2C)O)c1ccccc1	0.01	0.0
Compound_286	C[C@H](C(C)(C)C)NC(=NC#N)N=c1cc[nH]cc1	0.23	0.0
Compound_287	Cc1ccc(c(c1)OS(=O)(=O)O)C(C)C	0.33	0.0
Compound_288	NCc1cc(=O)oc2c1ccc(c2)O	0.62	1.0
Compound_289	CNCCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC)C	0.04	0.0
Compound_290	COc1cc(O)c(cc1O)C(=O)C	0.94	1.0
Compound_291	CC(c1ccc(cc1)c1sccc1C)C(=O)O	0.06	0.0
Compound_292	OC(=O)CCC(C1CCC2C1(C)CCC1C2C(O)CC2C1(C)CCC(=O)C2)C	0.03	0.0
Compound_293	CN1CCC[C@H](CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2	0.0	0.0
Compound_294	CN1CCC[C@@H](CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2	0.0	0.0
Compound_295	OCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C	0.48	0.0
Compound_296	CN(CCOC1=Cc2ccccc2S(=O)c2c1cc(Cl)cc2)C	0.39	0.0
Compound_297	CN(CCOC1=Cc2cc(O)ccc2Sc2c1cc(Cl)cc2)C	0.37	0.0
Compound_298	CN(CCOC1=Cc2ccc(cc2Sc2c1cc(Cl)cc2)O)C	0.36	0.0
Compound_299	OC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.7	1.0
Compound_300	CCOc1cc2oc(=O)ccc2cc1O	0.78	1.0
Compound_301	N[P@@]1(=O)OCCCN1CCCl	0.34	0.0
Compound_302	CC(CCCCCCCCCCCC(=O)O)O	0.12	0.0
Compound_303	C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O	0.01	0.0
Compound_304	CCc1cc2c(s1)n1c(C)nnc1C(N=C2c1ccccc1Cl)O	0.11	0.0
Compound_305	COc1ccccc1NO	0.57	1.0
Compound_306	Oc1cc(O)c2c(c1)oc(c(c2=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O	0.62	1.0
Compound_307	COc1cc2CC[C@@H]3[C@@H](c2cc1O)CC[C@]1([C@H]3CC[C@@H]1O)C	0.4	0.0
Compound_308	Clc1ccc2c(c1)C(=Cc1c(S2)cccc1)OCCN(=O)(C)C	0.65	1.0
Compound_309	OC1C=Cc2c(C1O)c(C)c1c(n2)c2ccccc2cc1	0.82	1.0
Compound_310	Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cc(O)cc2	0.11	0.0
Compound_311	CNCCC[C@](c1ccc(c(c1)OC)OC)(C(C)C)C#N	0.02	0.0
Compound_312	COc1ccc(cc1)[C@@H](C(Cl)(Cl)Cl)c1ccc(cc1)O	1.0	1.0
Compound_313	OCC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21	0.04	0.0
Compound_314	CCOc1ccc2c3c1OC1C43CCNC(C2)C4C=CC1O	0.04	0.0
Compound_315	O[C@@H]1[C@@H](O)C(Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)O[C@@H]([C@H]1O)C(=O)O	0.61	1.0
Compound_316	O[C@@H]1[C@@H](O)C(Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3O)C)O[C@@H]([C@H]1O)C(=O)O	0.66	1.0
Compound_317	CCCCCC=CCC(/C=C/C=CCC=CCCCC(=O)O)O	0.2	0.0
Compound_318	COc1cc2CC[C@@H]3[C@@H](c2cc1O)CC[C@]1([C@H]3CCC1=O)C	0.78	1.0
Compound_319	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CC(C2=CC(=O)C=C[C@]12C)O)F	0.1	0.0
Compound_320	CCN[C@H](Cc1ccc2c(c1)OCO2)C	0.52	1.0
Compound_321	OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)NC)C1=C3CCC(=O)C=C3CCC21	0.13	0.0
Compound_322	O=CC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C)OC1OC(C(=O)O)C(C(C1O)O)O	0.25	0.0
Compound_323	COC1(C)CC(C)C(=O)C(C)C(O)C(C)(O)C(OC(=O)C(C(C(C1OC1OC(C)CC(C1O)N(C)C)C)OC1OC(C)C(C(C1)(C)OC)O)C)C(O)C	0.06	0.0
Compound_324	OC(=O)[C@H]1O[C@@H](Oc2cc3c(cc2O)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.63	1.0
Compound_325	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.64	1.0
Compound_326	Oc1cc(O)c2c(c1)oc(c(c2=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O	0.67	1.0
Compound_327	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.13	0.0
Compound_328	OCC1(C)C2CCC(C1=O)(C2)C	0.36	0.0
Compound_329	CCC1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O	0.06	0.0
Compound_330	CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)O	0.2	0.0
Compound_331	CNCC/C=C/1\c2cc(ccc2OCc2c1cccc2)CC(=O)O	0.06	0.0
Compound_332	CCC1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O	0.11	0.0
Compound_333	CCC/C(=C/C=C)/C(=O)O	0.68	1.0
Compound_334	COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1	0.63	1.0
Compound_335	Oc1ccc(cc1)N1C(=O)CC(=O)N(c2c1cc(Cl)cc2)C	0.17	0.0
Compound_336	OC1CCC2(C(C1)C(O)C(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C	0.03	0.0
Compound_337	O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1O)C	0.28	0.0
Compound_338	O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1O)C	0.28	0.0
Compound_339	O[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C	0.38	0.0
Compound_340	Clc1ccc(c(c1)Cl)C1(OCC(O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cnnc1O)Cn1cncn1	0.06	0.0
Compound_341	OC(=O)C(N=C(c1cc(Cl)c2c(c1O)C(=O)OC(C2O)C)O)Cc1ccccc1	0.05	0.0
Compound_342	COc1cc2CC(C(=O)c2cc1O)CC1CCN(CC1)Cc1ccccc1	0.32	0.0
Compound_343	CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2c1cc(O)cc2	0.02	0.0
Compound_344	C=C[C@H]1CN2(=O)CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O	0.05	0.0
Compound_345	OC1CC2CC1(C)C(=O)C2(C)C	0.26	0.0
Compound_346	COc1cc(OC)c2c(c1)oc(c(c2=O)O)c1ccccc1	0.94	1.0
Compound_347	O=C1[C@@H](C)S[C@@H](N1C)c1cccnc1	0.5	0.0
Compound_348	O=S1C(C)C(=O)N(C1c1cccnc1)C	0.19	0.0
Compound_349	OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)NC)C1=C3CCC(=O)C=C3CCC21	0.11	0.0
Compound_350	O=S1CC2(OC1C)CN1CCC2CC1	0.06	0.0
Compound_351	Clc1cc2CC(Oc2c(c1)C(=NC1CC2CCC(C1)N2)O)(C)C	0.02	0.0
Compound_352	CC(COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)O)C)C	0.07	0.0
Compound_353	CCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O	0.02	0.0
Compound_354	OCCc1ccc2c3c1ccc1c3c(cc2)ccc1	0.77	1.0
Compound_355	Oc1ccc(cc1C(=NCC1CCCCN1)O)OCC(F)(F)F	0.01	0.0
Compound_356	COC(=O)C(c1ccccc1Cl)N1CCC2=C(C1)CC(=O)S2	0.05	0.0
Compound_357	Clc1ccccc1C1=NCc2n(c3c1cc(s3)C(O)C)c(nn2)C	0.04	0.0
Compound_358	OCCCOc1ccnc(c1C)CSc1nc2c([nH]1)cccc2	0.03	0.0
Compound_359	N#Cc1nn(c(c1[S@](=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.76	1.0
Compound_360	OC(=O)CC1(CC1)CS(=O)[C@@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)CCc1ccccc1C(O)(C)C	0.54	1.0
Compound_361	COc1ccc(cc1OCc1ccccc1)c1oc2cc(O)cc(c2c(=O)c1OC)O	0.86	1.0
Compound_362	CC1C=CC(=O)C=C1	0.96	1.0
Compound_363	CCc1c[nH]c2c1cc(O)cc2	0.91	1.0
Compound_364	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.67	1.0
Compound_365	Oc1c(O)ccc2c1cc1ccc3c4c1c2c1ccccc1c4ccc3	1.0	1.0
Compound_366	COc1ccc2c(c1)oc(=O)c(c2C)CC[N+](CC)(CC)C	0.04	0.0
Compound_367	Clc1ccccc1c1cc(Cl)c(c(c1)Cl)O	1.0	1.0
Compound_368	COc1ccc(cc1OC)CCNCCC[C@](c1ccc(c(c1)OC)OC)(C(C)C)C#N	0.05	0.0
Compound_369	c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)C1OC1C=C3	0.92	1.0
Compound_370	O=C1C(CCc2c1c1cccc(c1n2C)OS(=O)(=O)O)Cn1ccnc1C	0.14	0.0
Compound_371	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2O)O)C)C	0.24	0.0
Compound_372	OCC(OC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O)(C)C	0.05	0.0
Compound_373	CNCc1cc(=O)oc2c1ccc(c2)O	0.72	1.0
Compound_374	CCC(C(=O)O[C@H]1CC(=C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C	0.47	0.0
Compound_375	Cc1ccc2c(c1)c(=O)c(c(o2)c1ccc2c(c1)OCO2)O	0.82	1.0
Compound_376	OC1=Nc2c(C1)cc(c(c2)Cl)CCN1CCN(CC1)c1ns(=O)c2c1cccc2	0.06	0.0
Compound_377	OC(=O)[C@H]1OC(OC(=O)c2nn(c3c2cccc3)Cc2ccc(cc2Cl)Cl)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_378	COCCOc1cc2c(ncnc2cc1OCCO)Nc1cccc(c1)C#C	0.13	0.0
Compound_379	Fc1ccc(cc1)[C@H](CCCN1CCC(CC1)(O)c1ccc(cc1)Cl)O	0.01	0.0
Compound_380	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N)C1=C3CCC(=O)C=C3CC[C@@H]21	0.17	0.0
Compound_381	Clc1cc(O)c2c(c1)[C@](C#CC1(O)CC1)(OC(=N2)O)C(F)(F)F	0.02	0.0
Compound_382	COCc1c(c2ccc(cc2)F)c(/C=C/C(CC(CC(=O)O)O)O)c(nc1C(CO)C)C(C)C	0.08	0.0
Compound_383	CCCCCCCCCc1ccc(cc1)OS(=O)(=O)O	0.11	0.0
Compound_384	COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2ccc(c1)O	0.01	0.0
Compound_385	COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cc(cc1)O	0.03	0.0
Compound_386	CC12OC1Nc1c2cccc1	0.28	0.0
Compound_387	COc1cc2c(cc1OC)Cc1c2n([nH]c1=Nc1cccc(c1)F)C1OC(C(=O)O)C(C(C1O)O)O	0.01	0.0
Compound_388	COc1cc2c(cc1OC)Cc1c2[nH]nc1N(C1OC(C(=O)O)C(C(C1O)O)O)c1cccc(c1)F	0.02	0.0
Compound_389	OCC(=O)c1ccc(c(c1)OC)OCCCN1CCC(CC1)c1noc2c1ccc(c2)F	0.01	0.0
Compound_390	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.02	0.0
Compound_391	COc1ccc(cc1)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.28	0.0
Compound_392	C=C1C=[NH+]c2c1cccc2	0.35	0.0
Compound_393	COCCOc1cc2ncnc(c2cc1O)Nc1cccc(c1)C#C	0.34	0.0
Compound_394	OCC(c1ccc(c(c1)CNC1C2CCN(C1C(c1ccccc1)c1ccccc1)CC2)OC)(O)C	0.01	0.0
Compound_395	O=S1CN=C(C1Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O	0.15	0.0
Compound_396	CCCN(CCc1ccc(c(c1)OCCc1ccc(cc1)O)OC)CCC	0.67	1.0
Compound_397	Oc1cc2[nH]c(=N)sc2cc1OC(F)(F)F	0.16	0.0
Compound_398	OCCN=c1[nH]c2c(cccc2c2c1CCN2c1ccc(cc1C)O)OC(F)(F)F	0.01	0.0
Compound_399	Oc1ccc(cc1)C(=C)C(=O)O	0.67	1.0
Compound_400	CCC(c1ccc2c(n1)cccc2)O	0.63	1.0
Compound_401	COCNc1c(CC)cccc1CC	0.9	1.0
Compound_402	CCCCc1cc(N)n2c(n1)ccn2	0.2	0.0
Compound_403	O=C1C(CCc2c1c1cccc(c1n2C)O)Cn1ccnc1C	0.05	0.0
Compound_404	O=C1N(CCc2c1c1cccc(c1n2C)O)Cc1[nH]cnc1C	0.02	0.0
Compound_405	CN=C(c1cc(N)ccc1O)O	0.07	0.0
Compound_406	OCC(N=C(C1CCC2C1(C)CCC1C2CCC2C1(C)C=CC(=N2)O)O)(C)C	0.07	0.0
Compound_407	COCC(=O)N(c1c(C)cccc1CO)C(C(=O)OC)C	0.58	1.0
Compound_408	CCN(C(O)C)C=O	0.23	0.0
Compound_409	Oc1ccc2c(c1)c1C(=O)C(CCc1n2C)Cn1ccnc1C	0.08	0.0
Compound_410	CCn1c(nn(c1=O)CCCN1CCN(CC1)c1cccc(c1)Cl)C(O)C	0.02	0.0
Compound_411	CCC(Cc1ccc(c(c1)O)O)N	0.41	0.0
Compound_412	Oc1ccc(cc1)C(C(=O)c1c(O)cc(cc1O)O)C	0.99	1.0
Compound_413	OCCC1CC2CN3C1C(C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2	0.0	0.0
Compound_414	CC(OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.1	0.0
Compound_415	COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C(C(O3)SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)O	0.07	0.0
Compound_416	CC(CCCC=CCC=CCC=CCC=CCCCC(=O)O)O	0.09	0.0
Compound_417	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)OS(=O)(=O)O	0.4	0.0
Compound_418	OC1C=Cc2c(C1O)ccc1c2cc(N(=O)=O)c2c1cccc2	0.8	1.0
Compound_419	Oc1ccc2c(c1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.3	0.0
Compound_420	Oc1ccc(cc1)S(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.16	0.0
Compound_421	CCCCN(CCCC)S	0.75	1.0
Compound_422	CC(C(=O)c1ccc(cc1)O)N1CCCC1	0.1	0.0
Compound_423	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.11	0.0
Compound_424	CC(=O)C(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)C	0.02	0.0
Compound_425	OC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccccc2O)[C@@H]([C@H]([C@@H]1O)O)O	0.87	1.0
Compound_426	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.02	0.0
Compound_427	CCCOc1ccc(cc1)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.64	1.0
Compound_428	Clc1ccc2c(c1)c(cn2c1ccc(cc1)F)C1CCN(CC1)CCN1CC(N=C1O)O	0.0	0.0
Compound_429	COC(=O)[C@@H]1[C@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1	0.0	0.0
Compound_430	COc1cc2c(cc1O)occ(c2=O)c1ccccc1	0.92	1.0
Compound_431	COc1cc(ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC	0.54	1.0
Compound_432	OCCCc1ccc2c(n1)cccc2	0.21	0.0
Compound_433	OCC(C#C/C=C/CN(Cc1cccc2c1cccc2)C)(C)C	0.02	0.0
Compound_434	OC(=O)[C@H]1OC(Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.68	1.0
Compound_435	Oc1cccc(c1)C(NCCCc1ccccc1Cl)C	0.03	0.0
Compound_436	Oc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)OCc2ccccc2)ccc(=O)c1	0.93	1.0
Compound_437	CC(CC(c1ccccc1N1CCCCC1)N=C(Cc1ccc(c(c1)O)C(=O)O)O)C	0.0	0.0
Compound_438	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2C(=O)C)O)C)C	0.6	1.0
Compound_439	CCOC(=Nc1ccc(cc1NC1OC(C(=O)O)C(C(C1O)O)O)NCc1ccc(cc1)F)O	0.0	0.0
Compound_440	OC1CCC2(C(=CC(C3C2CCC2(C3CCC2=O)C)O)C1)C	0.15	0.0
Compound_441	OCCc1ccccc1Nc1c(Cl)cccc1Cl	0.21	0.0
Compound_442	Oc1ccc2c(c1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.3	0.0
Compound_443	Oc1ccc(cc1)c1c2CC(Cn2c(c1c1ccc(cc1)Cl)CC(=O)O)(C)C	0.17	0.0
Compound_444	COc1cccc(c1c1ccc(cc1)CC(C(=O)O)N=C(c1c(Cl)cccc1Cl)O)O	0.13	0.0
Compound_445	c1ccc(c(c1)COc1ccc(cc1)OCc1ccc2c(n1)cccc2)c1n[nH]nn1	0.61	1.0
Compound_446	N#Cc1nn(c(c1S(=O)(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.66	1.0
Compound_447	OC(=O)[C@H]1OC(Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O	0.3	0.0
Compound_448	COc1cccc(c1)C[C@H](N)C	0.48	0.0
Compound_449	OC(=O)[C@H]1OC(Oc2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1O)O)O	0.3	0.0
Compound_450	OCC(c1ccc(c(c1)OC)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.27	0.0
Compound_451	COc1cc2c(cc1O[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.47	0.0
Compound_452	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.67	1.0
Compound_453	OC(CC(C(=NC1C(O)Cc2c1cccc2)O)Cc1ccccc1)CN1CCNCC1C(=NC(C)(C)C)O	0.0	0.0
Compound_454	OC[C@@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C	0.05	0.0
Compound_455	OC[C@H](C(=O)c1cccc(c1)Cl)NC(C)(C)C	0.05	0.0
Compound_456	NCc1cc(ccc1OC)OC(F)(F)F	0.3	0.0
Compound_457	CCCCCOc1ccc2c(c1)oc(=O)cc2	0.79	1.0
Compound_458	OCc1onc(c1C(=NC1C(=O)N2C1SC(C2C(=O)O)(C)C)O)c1c(F)cccc1Cl	0.02	0.0
Compound_459	OC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.89	1.0
Compound_460	ONc1ccc2c3c1cccc3C(=O)c1c2cccc1	0.94	1.0
Compound_461	CCCN1CCCC[C@H]1C(=Nc1c(C)ccc(c1C)O)O	0.01	0.0
Compound_462	OCc1nc(nc(c1)C)O[C@@H](C(c1ccccc1)(c1ccccc1)OC)C(=O)O	0.04	0.0
Compound_463	COC1CN(CC1N)c1ccc2c(n1)n(cc(c2=O)C(=O)O)c1nccs1	0.0	0.0
Compound_464	COc1cc(cc(c1OC)OC)C(=O)c1c[nH]c2c1ccc(c2O)OC	0.62	1.0
Compound_465	CCC(C(=O)O[C@H]1C[C@](C)(O)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C	0.43	0.0
Compound_466	OC1=N[C@H](CO1)Cc1ccc2c(c1)c(CCN(=O)(C)C)c[nH]2	0.02	0.0
Compound_467	C=CC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)Cc2[nH]c(c(c2CCC(=O)O)C)C=C2N=C(C(=C2C=C)C)O)/N=C1O	0.01	0.0
Compound_468	COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.47	0.0
Compound_469	CN(CCN1c2ccccc2S[C@H]([C@H](C1=O)OC(=O)C)c1ccc(cc1)O)C	0.02	0.0
Compound_470	OC(=O)CCC(=CCc1c(O)c(C)c2c(c1O)C(=O)OC2)C	0.26	0.0
Compound_471	COc1ccc2c(c1)Oc1c([C@]32OC(=O)c2c3cccc2)ccc(c1)O	0.94	1.0
Compound_472	CN([C@@H](Cc1ccccc1)C)Cc1ccccc1	0.01	0.0
Compound_473	COc1c(C)cnc(c1C)C[S@](=O)c1nc2c([nH]1)cc(cc2)O	0.24	0.0
Compound_474	CN(C[C@H]1CCCC[C@]1(O)c1cccc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.02	0.0
Compound_475	COc1cc(ccc1OC)[C@](C(C)C)(CCCN(CCc1ccc(c(c1)OC)O)C)C#N	0.02	0.0
Compound_476	CCN(C(=O)/C(=C/c1cc(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)N(=O)=O)O)/C#N)CC	0.16	0.0
Compound_477	C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC(=C)[C@H]1[C@H]2CCC2=C[C@@H](CC[C@H]12)O	0.05	0.0
Compound_478	CNCC[C@@H](c1cccs1)Oc1ccc(c2c1cccc2)O	0.06	0.0
Compound_479	CNCC[C@@H](c1cccs1)Oc1ccc(c2c1cccc2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.12	0.0
Compound_480	COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCC[C@H](C1)O)O)O)Cl	0.03	0.0
Compound_481	C[C@H](c1ccc(cc1)CC(O)(C)C)C(=O)O	0.34	0.0
Compound_482	CN1(=O)CCN2[C@@H](C1)c1ccccc1Cc1c2cccc1	0.03	0.0
Compound_483	CN1(=O)CCN2[C@H](C1)c1ccccc1Cc1c2cccc1	0.03	0.0
Compound_484	Oc1cnc(nc1)N1CCNCC1	0.01	0.0
Compound_485	CCCCN(CC[C@H](c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC	0.07	0.0
Compound_486	CCNCCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C	0.08	0.0
Compound_487	OCCN(C(=O)c1cccc(c1)C)CC	0.56	1.0
Compound_488	O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNCCOc1ccccc1O	0.0	0.0
Compound_489	COc1cc(O)ccc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O	0.0	0.0
Compound_490	COc1ccc(cc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O)O	0.0	0.0
Compound_491	CN[C@@H](Cc1ccc(cc1)OC)C	0.53	1.0
Compound_492	OCC(=O)[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)[C@@H]1[C@@H]2CCC2=CC(=O)CC[C@]12C	0.04	0.0
Compound_493	CCCNC[C@@H](COc1ccc(cc1C(=O)CCc1ccccc1)O)O	0.02	0.0
Compound_494	CC[C@]1(N=C(N(C1=O)C)O)c1ccc(cc1)O	0.01	0.0
Compound_495	NCCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C	0.11	0.0
Compound_496	OC(=O)[C@@H](c1ccc(c(c1)F)c1ccc(cc1)O)C	0.69	1.0
Compound_497	NC[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O	0.03	0.0
Compound_498	Clc1ccc(cc1)Cc1nn([C@H]2CCNCCC2)c(=O)c2c1cccc2	0.0	0.0
Compound_499	Clc1ccc(cc1)Cc1nn([C@@H]2CCNCCC2)c(=O)c2c1cccc2	0.0	0.0
Compound_500	FC([C@@]1(C#CC2CC2)OC(=Nc2c1cc(Cl)c(c2)O)O)(F)F	0.1	0.0
Compound_501	O=C1CC[C@]2(C(=C1)CCC1C2C(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C[C@]2(C1CC[C@@H]2C(=O)C)C)C	0.36	0.0
Compound_502	OC(=O)CCCC=CCC1C2CC(C(C1NS(=O)(=O)c1ccccc1)C2)O	0.03	0.0
Compound_503	OC(=O)CCCC=CCC1C2CC(C1NS(=O)(=O)c1ccccc1)CC2O	0.06	0.0
Compound_504	N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.34	0.0
Compound_505	OC1=NC(=O)[C@H](CC1)N1C(=O)c2c(C1=O)cc(cc2)O	0.01	0.0
Compound_506	COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)O)OC	0.94	1.0
Compound_507	OCc1ccc(cn1)c1ncc(cc1c1ccc(cc1)S(=O)(=O)C)Cl	0.29	0.0
Compound_508	Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc(n(=O)c1)C	0.81	1.0
Compound_509	COc1ccc2c(c1)c(CC(=NC[C@H](c1ccccc1)O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.04	0.0
Compound_510	CC[C@@H](Cc1ccc2c(c1)OCO2)NC	0.72	1.0
Compound_511	CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2O	0.06	0.0
Compound_512	O=C1CCC(O1)Cc1cc(O)c(c(c1)O)O	0.91	1.0
Compound_513	COc1ccc(cc1O)CC1CCC(=O)O1	0.65	1.0
Compound_514	CC(=Nc1cccc(c1)c1ccnc2n1ncc2C(=O)c1cccs1)O	0.13	0.0
Compound_515	OC(=O)CN(C(=O)Oc1ccc(cc1)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1	0.02	0.0
Compound_516	COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCCc1nc(oc1CO)c1ccccc1)CC(=O)O	0.01	0.0
Compound_517	COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)O)CC(=O)O	0.03	0.0
Compound_518	COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCC(c1nc(oc1C)c1ccccc1)O)CC(=O)O	0.04	0.0
Compound_519	O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.3	0.0
Compound_520	COc1cc(cc(c1OC)OC)C(=O)c1c[nH]c2c1cc(O)c(c2)OC	0.91	1.0
Compound_521	ONc1ccc(cc1)S(=O)(=O)Nc1ncccn1	0.12	0.0
Compound_522	CCNCCCC(N=c1c2cc(OC)ccc2[nH]c2c1ccc(c2)Cl)C	0.12	0.0
Compound_523	O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3(C2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O)(C)C)C)C)C)/C1	0.04	0.0
Compound_524	CC([C@@]12CC(=O)[C@]([C@H]2C1)(C)O)C	0.23	0.0
Compound_525	CN(CCCCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.02	0.0
Compound_526	CC(=NCCc1c[nH]c2c1cc(cc2)OS(=O)(=O)O)O	0.06	0.0
Compound_527	Oc1cc(N(=O)=O)c(cc1N)C(F)(F)F	0.82	1.0
Compound_528	O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OS(=O)(=O)O	0.13	0.0
Compound_529	CCOc1cc(ccc1C(=O)O)CC(=NC(c1ccccc1N1CCCC(C1)O)CC(C)C)O	0.01	0.0
Compound_530	OC1CN=C(N1)Nc1c(Cl)ccc2c1nsn2	0.02	0.0
Compound_531	Clc1cc(ccc1O)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2	0.01	0.0
Compound_532	CN1(=O)CCN2C(C1)c1ccccc1Cc1c2nccc1	0.02	0.0
Compound_533	CCCc1nn(c2c1nc(nc2Nc1ccc(cn1)C)N1CCNCC1)C	0.04	0.0
Compound_534	C[C@H](C(=O)c1ccc(c(c1)Cl)O)NC(C)(C)C	0.82	1.0
Compound_535	O=C1C(CC2CCN(CC2)Cc2ccccc2)Cc2c1cc(O)c(c2)O	0.16	0.0
Compound_536	OC(=O)[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.17	0.0
Compound_537	OC(Cc1cc(O)cc(c1)O)CCC(=O)O	0.66	1.0
Compound_538	Clc1ccc(c(c1)Cl)c1ccc(c(c1)Cl)O	1.0	1.0
Compound_539	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@H](O)C[C@@H]2O)C)C	0.2	0.0
Compound_540	O=NN(CCCC(c1ccc[n+](c1)[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)C	0.02	0.0
Compound_541	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2O)O	0.11	0.0
Compound_542	COc1cc(cc(c1O)O)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C	0.56	1.0
Compound_543	OC(=O)C1OC(C(C(C1O)O)O)[N+](CCOC(c1ccccc1)c1ccccc1)(C)C	0.01	0.0
Compound_544	CCC1(N=C(N(C1=O)C1OC(C(=O)O)C(C(C1O)O)O)O)c1ccccc1	0.01	0.0
Compound_545	OC(=NCCS(=O)(=O)O)CC[C@H](C1CCC2[C@]1(C)[C@@H](O)CC1C2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C	0.08	0.0
Compound_546	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(n2)c(O)ccc3)[C@@H]([C@H]([C@@H]1O)O)O	0.1	0.0
Compound_547	CCCCCC=CCC=CC(C=CCC=CCCCC(=O)O)O	0.15	0.0
Compound_548	CCCCCC=CC(C=CCC=CCC=CCCCC(=O)O)O	0.15	0.0
Compound_549	OC(=O)C1O[C@@H](OC(=O)c2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O	0.1	0.0
Compound_550	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(=O)O)OC(C)(C)C	0.14	0.0
Compound_551	CCCCCCOc1ccc2c(c1)oc(=O)cc2	0.97	1.0
Compound_552	OCc1ccc2c(c1C)oc1c(c2=O)cccc1CC(=O)O	0.43	0.0
Compound_553	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O)C	0.01	0.0
Compound_554	OC(=O)[C@H]1OC(OC(c2ccccc2)C)[C@@H]([C@H]([C@@H]1O)O)O	0.03	0.0
Compound_555	OCC(c1ccc(c(c1)CNC1C2CCN(C1C(c1ccccc1)c1ccccc1)CC2)OC)C	0.01	0.0
Compound_556	C=CCc1ccc(c(c1)OC)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.42	0.0
Compound_557	OC(=O)[C@H]1OC(OC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.05	0.0
Compound_558	OC(=O)[C@H]1OC(OCC(Cl)(Cl)F)[C@@H]([C@H]([C@@H]1O)O)O	0.22	0.0
Compound_559	OC(=O)CN=C(C(N=C(CCC(C(=O)O)N)O)CSC(C(=O)O)Cl)O	0.02	0.0
Compound_560	OC(=O)[C@H]1OC(Oc2ccc(cc2)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.13	0.0
Compound_561	O=CCCC(=O)c1ccc(cc1)C(C)(C)C	0.88	1.0
Compound_562	OC(=O)[C@H]1OC(OC(C(F)(F)F)C(F)(F)F)[C@@H]([C@H]([C@@H]1O)O)O	0.15	0.0
Compound_563	COc1c(OC2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O	0.89	1.0
Compound_564	Nc1ccccc1COS(=O)(=O)O	0.36	0.0
Compound_565	CCCCCN(N=O)CO	0.83	1.0
Compound_566	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.33	0.0
Compound_567	OC(COc1nsnc1N1CCOC(C1)O)CNC(C)(C)C	0.0	0.0
Compound_568	OCN(c1ccccc1)N=O	0.89	1.0
Compound_569	OC1=NC(=O)C(C1)(C)C(O)C	0.03	0.0
Compound_570	CNCC1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=NC2=O)O	0.02	0.0
Compound_571	OC(=O)[C@H]1OC(Oc2c(I)cc(c3c2nccc3)Cl)[C@@H]([C@H]([C@@H]1O)O)O	0.72	1.0
Compound_572	CC[C@@H](Cc1ccc2c(c1)OCO2)N	0.87	1.0
Compound_573	OC(=Nc1ccccc1)c1c(O)c2ccccc2n(c1=O)C	0.01	0.0
Compound_574	CCC(c1c(=O)oc2c(c1O)ccc(c2)O)c1ccccc1	0.83	1.0
Compound_575	CCC(c1c(=O)oc2c(c1O)cc(cc2)O)c1ccccc1	0.71	1.0
Compound_576	CC[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.35	0.0
Compound_577	CN(C(=O)c1c(O)nc2c(c1O)cccc2)c1ccccc1	0.17	0.0
Compound_578	Cc1ccc2c(c1)c(O)cc(=O)o2	0.85	1.0
Compound_579	OC(=Nc1ccccc1)c1c(O)c2c(Cl)cccc2n(c1=O)C	0.01	0.0
Compound_580	COc1cc2oc(=O)cc(c2cc1)O	0.86	1.0
Compound_581	Oc1ccc(nc1)N=C(C1=C(O)c2sc(cc2S(=O)(=O)N1C)Cl)O	0.02	0.0
Compound_582	CC(=O)C[C@H](c1c(=O)oc2c(c1O)ccc(c2)O)c1ccccc1	0.76	1.0
Compound_583	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2O)c1ccccc1	0.81	1.0
Compound_584	CCC(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)O	0.77	1.0
Compound_585	CCOc1cc2oc(=O)cc(c2cc1)O	0.7	1.0
Compound_586	Oc1ccc(cc1)N(C(=O)c1c(O)c2ccccc2n(c1=O)C)C	0.13	0.0
Compound_587	Oc1ccc2c(c1)c(O)c(c(=O)n2C)C(=O)N(c1ccccc1)C	0.06	0.0
Compound_588	CC(=O)C[C@H](c1c(=O)oc2c(c1O)cc(cc2)O)c1ccccc1	0.74	1.0
Compound_589	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.09	0.0
Compound_590	OC/C=C/CC(C(C1C(=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=NC(C(=NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)O)C)O)O)O)O)C	0.04	0.0
Compound_591	O=CCCCOc1ccc2c(c1)N=C(CC2)O	0.01	0.0
Compound_592	CN1CCCC[C@@H]1CCN1c2ccccc2Sc2c1cc(cc2)[S@](=O)C	0.1	0.0
Compound_593	COc1ccc(cc1OC1CCC(C1)O)C(=O)N=c1c(Cl)c[nH]cc1Cl	0.02	0.0
Compound_594	CC(=O)CC(c1c(=O)oc2c(c1O)ccc(c2)O)c1ccc(cc1)N(=O)=O	0.18	0.0
Compound_595	CC(=O)CC(c1c(=O)oc2c(c1O)cc(cc2)O)c1ccc(cc1)N(=O)=O	0.18	0.0
Compound_596	CCCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O	0.03	0.0
Compound_597	CCCCCCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O	0.03	0.0
Compound_598	CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C	0.03	0.0
Compound_599	O=C1C=Cc2c(C1)nccc2	0.86	1.0
Compound_600	CCOc1cc(ccc1C(=O)O)CC(=NC(c1ccccc1N)CC(C)C)O	0.04	0.0
Compound_601	CNCCCC12CCC(c3c1cccc3)c1c2ccc(c1)O	0.03	0.0
Compound_602	CN(CC/C=C/1\c2ccccc2OCc2c1cc(O)cc2)C	0.04	0.0
Compound_603	CN(CC/C=C\1/c2cc(O)ccc2OCc2c1cccc2)C	0.04	0.0
Compound_604	CC12OC2C[C@@H]2[C@H](C1)C2(C)C	0.84	1.0
Compound_605	Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc(c(c1)O)O	0.04	0.0
Compound_606	Oc1ccc(cc1)C(=C)C(=O)c1c(O)cc(cc1O)O	0.99	1.0
Compound_607	CCCCCOC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.75	1.0
Compound_608	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(=O)O)Oc1c(oc2c(c1=O)cccc2)c1ccccc1	0.66	1.0
Compound_609	C[C@H](NC(=N)O)C#Cc1ccc(s1)Cc1ccccc1	0.17	0.0
Compound_610	COc1ccc(cc1)C(=O)[C@@H](N1CCCC1)C	0.02	0.0
Compound_611	OC(=O)[C@H]1OC(Oc2ccc(cc2)C)[C@@H]([C@H]([C@@H]1O)O)O	0.07	0.0
Compound_612	CC(=C)C1CC=C(C(=O)C1O)C	0.45	0.0
Compound_613	CCC(C(=O)c1ccc(cc1)CO)N1CCCC1	0.12	0.0
Compound_614	Clc1ccc(c(c1)Cl)Oc1ccc(cc1OS(=O)(=O)O)Cl	0.92	1.0
Compound_615	CN[C@@H](Cc1ccc(c(c1)O)O)C	0.25	0.0
Compound_616	OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CSCCCc1ccccc1)O	0.01	0.0
Compound_617	CC[C@@H](C(=O)O[C@H]1C[C@](C)(O)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C	0.69	1.0
Compound_618	NCC[C@H](c1ccccc1)Oc1ccc(cc1C)O	0.06	0.0
Compound_619	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(=O)O)Oc1c(oc2c(c1=O)c(O)ccc2)c1ccccc1	0.66	1.0
Compound_620	COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.77	1.0
Compound_621	OC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.69	1.0
Compound_622	CC(C(c1ccc(c(c1)O)O)O)N1CCC(CC1)(O)c1ccccc1	0.01	0.0
Compound_623	OC(=O)C(c1ccc2c(c1)CC(O)c1c(S2)cccc1)C	0.2	0.0
Compound_624	CCCCOC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.65	1.0
Compound_625	COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2Cc2c1cc(O)c(c2)O	0.78	1.0
Compound_626	O=n1cccc(c1)c1c(Cl)c(c2n1CCCC2)C(=N)O	0.03	0.0
Compound_627	OC(=O)[C@H]1OC(Oc2ccc(cc2)C(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.07	0.0
Compound_628	Fc1ccc2c(c1)[nH]c(n2)[S@@](=O)Cc1nccc(c1)OCC1CC1	0.37	0.0
Compound_629	OCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C	0.07	0.0
Compound_630	COC(=O)[C@H](c1ccccc1Cl)N1CCC2=C(C1)CC(=O)S2	0.05	0.0
Compound_631	OS(=O)(=O)OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cccnc2)C)C1)C	0.34	0.0
Compound_632	OC(=O)[C@H]1O[C@@H](Nc2nc3c(n2C)cc(cn3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_633	Clc1ccccc1CN1CCC2=[S+]C=CC2=C1	0.08	0.0
Compound_634	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.73	1.0
Compound_635	N#Cc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2=O)cccc1	0.19	0.0
Compound_636	CNCCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N1CCCC1	0.03	0.0
Compound_637	CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.45	0.0
Compound_638	NCC(C1(O)CCCCC1)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.03	0.0
Compound_639	CCOc1ccc2c(c1)oc(=O)cc2CCl	0.72	1.0
Compound_640	OCc1cccc(c1OC[C@@H](N)C)C	0.04	0.0
Compound_641	C[C@H](COc1c(C)cc(cc1C)O)N	0.09	0.0
Compound_642	CC(N(C(C)C)CCc1c[nH]c2c1cc(O)cc2)C	0.02	0.0
Compound_643	CC(=O)ONc1ccc(cc1)n1c2ccccc2c2c1cncc2	0.35	0.0
Compound_644	CCC1(C(=NC(=O)N=C1O)O)c1ccc(cc1)OS(=O)(=O)O	0.09	0.0
Compound_645	CCCN(CCc1ccc(c(c1)OCCc1cccc(c1)O)OC)CCC	0.18	0.0
Compound_646	CC(C(=O)c1ccc(c(c1)O)O)N1CCCC1	0.04	0.0
Compound_647	OCc1ccc(cc1)C(=O)C(N1CCCC1)C	0.09	0.0
Compound_648	Cn1c(NOS(=O)(=O)O)nc2c1cc(cn2)c1ccccc1	0.42	0.0
Compound_649	COc1cc(ccc1Cc1cn(c2c1cc(cc2)N=C(OC1CCCC1)O)CO)C(=NS(=O)(=O)c1ccccc1C)O	0.19	0.0
Compound_650	COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1CO)OC)C	0.16	0.0
Compound_651	OC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=C)c1ccc(cc1)C(=O)O	0.55	1.0
Compound_652	OCc1ccc(cc1)C(=O)C(CN1CCCCC1)C	0.05	0.0
Compound_653	COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCC[C@@H](C1)O)O)O)Cl	0.03	0.0
Compound_654	O=C1CC[C@]2(C(=C1)[C@](C)(O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.25	0.0
Compound_655	Oc1ccc2c(c1)n(C)c1c2C(=O)C(CC1)Cn1ccnc1C	0.08	0.0
Compound_656	CC/C(=C(/c1ccc(cc1)OCCN(C)C)\c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)/c1ccccc1	0.14	0.0
Compound_657	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1	0.71	1.0
Compound_658	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)CC1CC1	0.07	0.0
Compound_659	OCC(CO[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)(CBr)CBr	0.46	0.0
Compound_660	CNC(=O)c1nccc(c1)Oc1ccc(cc1)NC(=O)N([C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)C(F)(F)F)Cl	0.09	0.0
Compound_661	OC(=O)[C@H]1O[C@@H](ON(C(c2cc3c(s2)cccc3)C)C(=N)O)[C@@H]([C@H]([C@@H]1O)O)O	0.05	0.0
Compound_662	CC(/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1)O	0.23	0.0
Compound_663	OC1C2CCC1(C)C(=O)C2(C)C	0.09	0.0
Compound_664	N#Cc1ccccc1OC[C@@H](CNC(C)(C)C)O	0.0	0.0
Compound_665	Oc1cccc(c1)c1noc(c1c1ccc(cc1)S(=O)(=O)N)C	0.17	0.0
Compound_666	CC1OC1(C)C(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C	0.44	0.0
Compound_667	Oc1ccc(cc1)C1C(Oc2c(S1=O)cc(cc2)O)c1ccc(cc1)OCCN1CCCCC1	0.18	0.0
Compound_668	C[C@H](COc1c(C)ccc(c1C)O)N	0.11	0.0
Compound_669	C[C@@H](COc1c(C)ccc(c1C)O)N	0.11	0.0
Compound_670	NCCc1c[nH]c2c1cc(cc2)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.02	0.0
Compound_671	OC(CN1CCN(CC1C(=NC(C)(C)C)O)Cc1cccnc1)CC(C(=NC1C(O)C(c2c1cccc2)O)O)Cc1ccccc1	0.0	0.0
Compound_672	OC(=NC(C(CC(N=C(C(N1CCC(=NC1=O)O)C(C)C)O)Cc1ccccc1)O)Cc1ccccc1)COc1c(C)cccc1C	0.01	0.0
Compound_673	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1cc(O)c(c2)O	0.15	0.0
Compound_674	OC(CN1CCN(CC1C(=NC(C)(C)C)O)Cc1cccn(=O)c1)CC(C(=NC1C(O)Cc2c1cccc2)O)Cc1ccccc1	0.01	0.0
Compound_675	CCCC(OC1CC2C(C1C(=O)CO)(C)CC(C1C2CCC2=CC(=O)C=CC12C)O)O	0.05	0.0
Compound_676	CCC(C(=O)OC1CC(C)(O)C=C2C1C(CCC(CC(CC(=O)O)O)O)C(C=C2)C)(C)C	0.05	0.0
Compound_677	COCCOc1cc2c(ncnc2cc1OCCOC)Nc1ccc(c(c1)C#C)O	0.27	0.0
Compound_678	OCC(C1CCC(CC1)C(=NC(C(=O)O)Cc1ccccc1)O)C	0.03	0.0
Compound_679	Cc1ccc(cc1)S(=O)(=O)NC(=NN1CC2C(C1)CCC2O)O	0.02	0.0
Compound_680	OC(=O)C1OC(C(C(C1O)O)O)[N+](CCCN1c2ccccc2CCc2c1cccc2)(C)C	0.01	0.0
Compound_681	OC(=NC(C(CC(N=C(C(N1CCC(N=C1O)O)C(C)C)O)Cc1ccccc1)O)Cc1ccccc1)COc1c(C)cccc1C	0.02	0.0
Compound_682	CNC1CN(CC1O)c1ccc2c(n1)n(cc(c2=O)C(=O)O)c1nccs1	0.0	0.0
Compound_683	NCCc1ccc(c(c1)O)OC1OC(C(=O)O)C(C(C1O)O)O	0.05	0.0
Compound_684	COCC(=O)N(c1c(C)ccc(c1C)O)C(C(=O)OC)C	0.55	1.0
Compound_685	COCC[C@@H]1C[C@@H]2CN3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2	0.0	0.0
Compound_686	OC1=Nc2ccc(cc2[C@]2(N(C1)[C@H](C)CO2)c1ccccc1Cl)Cl	0.01	0.0
Compound_687	Oc1cc2O[C@H](c3cc(O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O	0.37	0.0
Compound_688	CCCCNCC[C@H](c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O	0.11	0.0
Compound_689	O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)[C@]24CCCC[C@H]4[C@@H](C3)NCC2)O[C@@H]([C@H]1O)C(=O)O	0.07	0.0
Compound_690	CNC1CN(CC1OC)c1ccc2c(n1)N(CC(C2=O)C(=O)O)c1nccs1	0.0	0.0
Compound_691	O=C1C=CC2(C(=C1)C(O)CC1C2=CCC2(C1CC(C2C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)C)C)C	0.01	0.0
Compound_692	COc1ccc(cc1S(=O)(=O)N)CC(NCCOc1ccccc1O)C	0.03	0.0
Compound_693	COc1cc2OCC3C(c2cc1O)C(=O)c1c(O3)c2CC(Oc2cc1)C(=C)C	0.66	1.0
Compound_694	OC(=O)NCC(=O)C(N=C(CCC(C(=O)O)N)O)CSCc1n2c(C)c(c(=O)n2c(=O)c1C)C	0.01	0.0
Compound_695	CC(=Nc1ccc(cc1)c1ccc(cc1)NC1OC(C(=O)O)C(C(C1O)O)O)O	0.04	0.0
Compound_696	OC(=O)C1OC(C(C(C1O)O)O)[N+]1(C)CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1	0.02	0.0
Compound_697	OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O	0.63	1.0
Compound_698	COc1c(cccc1O)CC(N)C	0.22	0.0
Compound_699	CCNS(=O)(=O)NC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3CC	0.05	0.0
Compound_700	N=c1[nH]c2c(s1)cc(cc2O)OC(F)(F)F	0.2	0.0
Compound_701	N=c1[nH]c2c(s1)c(O)c(cc2)OC(F)(F)F	0.18	0.0
Compound_702	CCNCc1cc(=O)oc2c1ccc(c2)OC	0.47	0.0
Compound_703	CCCCNCc1cc(=O)oc2c1ccc(c2)OC	0.18	0.0
Compound_704	OC(=O)c1cnc2c(n1)c1[nH]c(=N)n(c1cc2)C	0.01	0.0
Compound_705	CCN(CCCN(c1ccc(cc1)O)C1Cc2c(C1)cccc2)CC	0.27	0.0
Compound_706	C1CCC2C(C1)C1CCC3C4C1C(C2)CCC4=CC1C3O1	0.98	1.0
Compound_707	OC1CC2(CC1C(C2=O)(C)C)C	0.1	0.0
Compound_708	Oc1ccc(cc1C(F)(F)F)N1CCNCC1	0.01	0.0
Compound_709	CNCCCC12CCC(c3c1cccc3)c1c2cc(O)cc1	0.03	0.0
Compound_710	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(c(c1)O)O	0.95	1.0
Compound_711	O=C1N=C(C(S1)Cc1ccc(cc1)OCCNc1ncccc1O)O	0.01	0.0
Compound_712	CCc1cccc(c1)OS(=O)(=O)O	0.26	0.0
Compound_713	O=C1C=C2[C@H](S1)CCN(C2)[C@H](c1ccccc1F)C(=O)C1CC1	0.06	0.0
Compound_714	OC/C=C(/CCC=C(CC/C=C(/CO)\C)C)\C	0.16	0.0
Compound_715	COc1cc(ccc1C(=NCc1ccc(cc1)C(F)(F)F)O)C[C@@H]1SC(=O)N=C1O	0.04	0.0
Compound_716	OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CSc1cccc(c1N(=O)=O)N(=O)=O)O	0.03	0.0
Compound_717	CC[N+](CCc1c(O)oc2c(c1C)ccc(=O)c2)(CC)C	0.04	0.0
Compound_718	CCOCNc1c(C)cccc1CC	0.94	1.0
Compound_719	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.89	1.0
Compound_720	Oc1ccc(cc1)[C@@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)N=C(c1ccccc1)O	0.17	0.0
Compound_721	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.8	1.0
Compound_722	COc1ccccc1OCCNC[C@@H](COc1cccc2c1c1cccc(c1[nH]2)O)O	0.0	0.0
Compound_723	OC(=NC(C(=O)O)Cc1ccccc1)C1CCC(CC1)C(O)(C)C	0.01	0.0
Compound_724	CC(=CCOC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC=C(CCC=C(C)C)C	0.17	0.0
Compound_725	O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.05	0.0
Compound_726	OC(=O)[C@H]1OC(Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.7	1.0
Compound_727	Oc1ccc(cc1)C(c1ccc(cc1)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C	0.4	0.0
Compound_728	OS(=O)(=O)OCCc1ccc2c3c1ccc1c3c(cc2)ccc1	0.34	0.0
Compound_729	CCC(Cc1ccc(c(c1)O)O)NC	0.42	0.0
Compound_730	OC(=O)[C@H]1O[C@@H](Oc2cccc3c2n(C)c2c3C(=O)C(CC2)Cn2ccnc2C)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_731	OC12CCCCN2CC2CC1CN1CCCCC21	0.01	0.0
Compound_732	COc1cc(CCN(CCC[C@](c2ccc(c(c2)OC)O)(C(C)C)C#N)C)ccc1OC	0.02	0.0
Compound_733	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)CC(C(=O)O4)O)C	0.34	0.0
Compound_734	ClCCN[P@]1(=O)NCCCO1	0.48	0.0
Compound_735	OC(=O)[C@H]1OC(OC(=O)C(CCCOc2cc(C)ccc2C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.52	1.0
Compound_736	OCc1c(c2ccc(cc2)F)c(/C=C/C(CC(CC(=O)O)O)O)c(nc1C(C)C)C(C)C	0.09	0.0
Compound_737	COC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OC1CCN(C1)Cc1ccccc1)C	0.01	0.0
Compound_738	Oc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)C/C=C/c1ccccc1	0.07	0.0
Compound_739	OC(=O)C1OC(C(C(C1O)O)O)[N+](C(CN1c2ccccc2Sc2c1cccc2)C)(C)C	0.04	0.0
Compound_740	N=c1cc[nH]cc1OS(=O)(=O)O	0.22	0.0
Compound_741	OC(=O)[C@H]1OC(OC2(CCN(CC2)CCCC(=O)c2ccc(cc2)F)c2ccc(cc2)Cl)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_742	OC(=O)[C@H]1OC(Oc2ccccc2C(=Nc2ncc(s2)N(=O)=O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.03	0.0
Compound_743	CC[C@@H]1C[C@@H]2CN3[C@H]1[C@H](C2)c1[nH]c2c(c1CC3)cc(cc2)OC	0.01	0.0
Compound_744	ClCCN[P@@]1(=O)NCCCO1	0.48	0.0
Compound_745	C[C@@H](COc1c(C)cc(cc1C)O)N	0.09	0.0
Compound_746	OCc1cccc(c1OC[C@H](N)C)C	0.04	0.0
Compound_747	ON[C@@H](COc1c(C)cccc1C)C	0.48	0.0
Compound_748	ON[C@H](COc1c(C)cccc1C)C	0.48	0.0
Compound_749	C[C@H](C(=O)c1ccc(cc1)C)N1CCCC1	0.06	0.0
Compound_750	C[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1	0.44	0.0
Compound_751	COCCc1ccc(cc1)OC[C@@H](CN)O	0.04	0.0
Compound_752	CCC[C@@H]1O[C@H]2[C@](O1)(C(=O)CO)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@@H](C1)O)C)C	0.43	0.0
Compound_753	CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)(C)C	0.05	0.0
Compound_754	OC(=N)N([C@H](c1cc2c(s1=O)cccc2)C)O	0.04	0.0
Compound_755	CC(=O)C[C@H](c1c(=O)oc2c(c1O)ccc(c2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1	0.78	1.0
Compound_756	CC[C@@H](C(=O)c1ccc(cc1)C)N1CCCC1	0.07	0.0
Compound_757	OC[C@H]([C@H]1OC(=O)C(=C1O)OS(=O)(=O)O)O	0.03	0.0
Compound_758	O=C1N=C(C(S1)Cc1ccc(cc1)OCCN(c1ncccc1O)C)O	0.01	0.0
Compound_759	COc1ccc(cc1OC)CCN=C(CNc1ccc(c(c1)C(=NC)O)O)O	0.01	0.0
Compound_760	CCCC(C(=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC	0.69	1.0
Compound_761	CC1OC(c2c1c(ccc2)N=C(c1c(C)[nH]nc1Cl)O)(C)C	0.28	0.0
Compound_762	CCCCCC=CCC=CCCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.77	1.0
Compound_763	CO[C@@H]1CN(CCCOc2ccc(c(c2)F)O)CC[C@@H]1N=C(c1cc(Cl)c(cc1OC)N)O	0.01	0.0
Compound_764	CO[C@@H]1CN(CCCOc2ccc(cc2O)F)CC[C@@H]1N=C(c1cc(Cl)c(cc1OC)N)O	0.01	0.0
Compound_765	O=C1CC(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=C)c1ccc(cc1)C(=O)O	0.69	1.0
Compound_766	COC1CN(CCCOc2ccc(cc2O)F)CCC1N=C(c1cc(Cl)c(cc1OC)N)O	0.01	0.0
Compound_767	O=c1oc2cc(OCc3cc(ccc3C(F)(F)F)C(F)(F)F)ccc2c(c1)C(F)(F)F	0.86	1.0
Compound_768	OCC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C	0.78	1.0
Compound_769	COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2([C@H]1CC[C@H]2O)C	0.4	0.0
Compound_770	CCCCCN(C(=O)C(N=C(c1ccc(c(c1)Cl)Cl)O)CCC(=O)O)CCCO	0.02	0.0
Compound_771	COc1cc2O[C@@H]3[C@H](c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3	0.43	0.0
Compound_772	COc1ccc(cc1)[C@H](C(Cl)(Cl)Cl)c1ccc(c(c1)O)O	0.95	1.0
Compound_773	OC(=O)[C@H]1O[C@@H](Oc2cc(C)ccc2C(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.2	0.0
Compound_774	OC(=O)CC[C@H]1[C@@H]2CC[C@H]([C@@H]1NS(=O)(=O)c1ccccc1)C2	0.14	0.0
Compound_775	CCOC(=O)c1c(C)nc(c(c1c1cccc2c1OCO2)C(=O)OC)C	0.86	1.0
Compound_776	CCOC(=O)c1c(C)nc(c(c1c1cccc2c1OCO2)C(=O)O)C	0.76	1.0
Compound_777	OC(=O)CC=CC[C@H]1[C@@H]2CC[C@H]([C@@H]1NS(=O)(=O)c1ccccc1)C2	0.07	0.0
Compound_778	COc1ccc(cc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O	0.14	0.0
Compound_779	OC(=O)[C@H]1OC(Oc2c(cccc2C(C)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.33	0.0
Compound_780	OC(=O)[C@H]1OC(Oc2c(cc(cc2C(C)C)O)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.45	0.0
Compound_781	CC(C(C)(C)C)N=C(N=c1cc[nH]cc1)NC(=N)O	0.24	0.0
Compound_782	CN(=O)(CCCCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.63	1.0
Compound_783	CN(CCCCCN1c2ccccc2S(=O)c2c1cc(cc2)C(F)(F)F)C	0.2	0.0
Compound_784	C=CC[C@@H]1/C=C(\C)/C[C@H](C)C[C@H](O)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2	0.03	0.0
Compound_785	OC(=O)[C@H]1O[C@@H](On2nnc(=NC(=O)c3cc(Oc4ccccc4)c4n(c3=O)cccc4)[nH]2)[C@@H]([C@H]([C@@H]1O)O)O	0.02	0.0
Compound_786	OS(=O)(=O)OCc1ccco1	0.1	0.0
Compound_787	COc1cc(cc(c1O)O)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)c1cccs1	0.73	1.0
Compound_788	CCc1c(O)ccc2c1oc(c2)C(CNC(C)(C)C)O	0.02	0.0
Compound_789	OC(=O)CCc1c2[nH]c(c1CC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)Cc1[nH]c(C(c3[nH]c(C2)c(CC(=O)O)c3CCC(=O)O)O)c(CC(=O)O)c1CCC(=O)O	0.01	0.0
Compound_790	CCCCCC=CCC=CCC=CC(C=CCCCC(=O)O)O	0.15	0.0
Compound_791	S=C(N(c1cccc(n1)O)C)Oc1cccc(c1)C(C)(C)C	0.69	1.0
Compound_792	CC(CCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCC(C2)O)O	0.0	0.0
Compound_793	CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCC(C2)O	0.01	0.0
Compound_794	O=C(Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl)OCC(=O)O	0.22	0.0
Compound_795	N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_796	CC(CCCCOc1ccc2c(c1)oc(=O)cc2)O	0.68	1.0
Compound_797	CCC(CCCOc1ccc2c(c1)oc(=O)cc2)O	0.85	1.0
Compound_798	CCCC(CCOc1ccc2c(c1)oc(=O)cc2)O	0.96	1.0
Compound_799	Cn1c(C)nc2c1c(=O)n(c(=O)n2Cc1ccco1)C	0.01	0.0
Compound_800	Cn1c(C)nc2c1c(=O)n(c(=O)n2CC1CCCCC1)C	0.01	0.0
Compound_801	Oc1ccc(cc1)c1sc2c(c1C(=O)c1ccc(cc1)OCCN1CCCCC1)ccc(c2O)O	0.45	0.0
Compound_802	CO[C@]12CC[C@@]3(CC1[C@@](CCc1cccs1)(O)C)[C@@]14C2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O	0.14	0.0
Compound_803	CCCCCC=CCC=CCC(C=CC=CCCCC(=O)O)O	0.2	0.0
Compound_804	O=C1N(CCCCN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@]2([C@@H]1CCCC2)O	0.01	0.0
Compound_805	CCC(C(=O)O[C@H]1C[C@@H](C)C(C2=CC([C@@H]([C@@H]([C@@H]12)CC[C@@H]1C[C@@H](O)CC(=O)O1)C)O)O)(C)C	0.08	0.0
Compound_806	Oc1ccc2c(c1)c1CCn3c(c1[nH]2)nc1c(c3=O)cccc1	0.01	0.0
Compound_807	O[C@@H]1CCc2c(C1)c(O)c1c(c2)cc(cc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.66	1.0
Compound_808	CCCCCC=C[C@H](C=CCCCCCCCC(=O)O)OO	0.4	0.0
Compound_809	Oc1cccc2c1nc1CCCCc1c2N	0.18	0.0
Compound_810	O=CC(=O)NCCc1ccc(c(c1)OC)OC	0.04	0.0
Compound_811	OC(=O)[C@H]1OC(OC(=O)c2ccc(cc2)c2cc(nn2c2ccc(cc2)S(=O)(=O)N)C(F)(F)F)[C@@H]([C@H]([C@@H]1O)O)O	0.09	0.0
Compound_812	OC(=O)[C@H]1O[C@@H](ONc2nc3c(n2C)cc(cn3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_813	OCC(N=C([C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H](N=C([C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=N)O)O)Cc1ccccc1)O)O)(C)C	0.01	0.0
Compound_814	OC(=O)[C@H]1OC(Oc2ccc3c(c2)OCC(C3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.35	0.0
Compound_815	OC(=O)[C@@H]1O[C@H](Oc2ccccc2O)[C@H]([C@@H]([C@H]1O)O)O	0.06	0.0
Compound_816	OC(=O)[C@@H]1O[C@H](Oc2cc3[nH]ccc3cc2O)[C@H]([C@@H]([C@H]1O)O)O	0.12	0.0
Compound_817	COc1ccc(cc1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)CC1CCC(=O)O1	0.31	0.0
Compound_818	OC(Cc1cc(O)cc(c1)O)CCC(=O)OCOC1OC(C(O)O)C(C(C1O)O)O	0.86	1.0
Compound_819	O=C1CCC(O1)Cc1cc(OC2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)O)O	0.33	0.0
Compound_820	C/C=C/c1ccc(c(c1)OC)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.75	1.0
Compound_821	COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1O)OC	0.81	1.0
Compound_822	O=C(Cc1c[nH]c2c1cccc2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.06	0.0
Compound_823	OC(=N)N[C@H](c1cc2c(s1)cccc2)C	0.16	0.0
Compound_824	O[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)ccc(c2)O)O)CC(=O)O	0.16	0.0
Compound_825	COc1ccc(cc1CN[C@@H]1CCCN[C@H]1c1ccccc1)OC(F)(F)F	0.01	0.0
Compound_826	O[C@H](C[C@@H](CC(=O)O)O)/C=C/c1c(nc(nc1c1ccc(cc1)F)NS(=O)(=O)C)C(C)C	0.08	0.0
Compound_827	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H](O)[C@@H]3[C@]([C@@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.05	0.0
Compound_828	OC[C@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)c1ncncc1F	0.12	0.0
Compound_829	O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O)C	0.24	0.0
Compound_830	OC(=O)[C@H]1O[C@@H](Oc2c(O)ccc3c2CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.65	1.0
Compound_831	CCN(C(=O)c1c(O)nc2c(c1O)c(Cl)ccc2)c1ccccc1	0.34	0.0
Compound_832	COc1ccccc1OCCNCC(OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)COc1cccc2c1c1ccccc1[nH]2	0.01	0.0
Compound_833	O=C1C2(C)CCC(C1(C)C)(C2)O	0.12	0.0
Compound_834	OCC1=CC[C@@H]2[C@H](C1)C2(C)C	0.15	0.0
Compound_835	N#Cc1c(O)ccc2c1cc(s2)C(=O)NC(=N)N	0.24	0.0
Compound_836	N#Cc1ccc(c2c1cc(s2)C(=O)NC(=N)N)O	0.28	0.0
Compound_837	CC(=O)ONc1ccc(cc1)c1ccc(cc1)N	0.67	1.0
Compound_838	OC(=N[C@H](C(=NCC(=O)O)O)CSC(C(=O)O)Cc1ccc(cc1)N(=O)=O)CC[C@@H](C(=O)O)N	0.05	0.0
Compound_839	CCCCc1cc(N)n2c(n1)c(O)cn2	0.06	0.0
Compound_840	CC([C@@]12CC(=O)[C@@]([C@H]2C1)(C)O)C	0.23	0.0
Compound_841	O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(O)(C)C	0.34	0.0
Compound_842	OC1C[C@@]2(C([C@H]1CC2=O)(C)C)C	0.06	0.0
Compound_843	OC(=O)C1OC(C(C(C1O)O)O)[N+](CC/C=C\1/c2ccccc2OCc2c1cccc2)(C)C	0.01	0.0
Compound_844	O=C1CC(O)[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.24	0.0
Compound_845	Clc1ccccc1CN1CCc2c(C1)ccs2=O	0.11	0.0
Compound_846	CCCN=C(NS(=O)(=O)c1ccc(cc1O)Cl)O	0.03	0.0
Compound_847	CCCN=C(NS(=O)(=O)c1ccc(c(c1)O)Cl)O	0.02	0.0
Compound_848	OC1CC2C(C1)CN(C2)N=C(NS(=O)(=O)c1ccc(cc1)C)O	0.01	0.0
Compound_849	O[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cc(cc2)O)O)CC(=O)O	0.11	0.0
Compound_850	OC(=O)C[C@H](C[C@H](/C=C/c1[nH]c2c(c1c1ccc(cc1)F)cccc2)O)O	0.08	0.0
Compound_851	O=C(O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O)/C=C(/C=C/C=C(\C=C\C1=C(C)CCC(=O)C1(C)C)/C)\C	0.45	0.0
Compound_852	OC1C(O)C(OC(C1O)[N+]1(C)CC/C(=C\2/c3ccccc3CC(=O)c3c2ccs3)/CC1)C(=O)O	0.05	0.0
Compound_853	CN(CC/C=C\1/c2cc(ccc2OCc2c1cccc2)OC1OC(C(=O)O)C(C(C1O)O)O)C	0.11	0.0
Compound_854	OC(=O)[C@H]1O[C@@H](Oc2cc(C)c3c(n2)N(C2CC2)c2ncccc2C(=N3)O)[C@@H]([C@H]([C@@H]1O)O)O	0.0	0.0
Compound_855	NC1CC(OC1CO[C@@H]1[C@@H](O)C(O)O[C@@H]([C@H]1O)C(=O)O)n1cc(C)c(nc1=O)O	0.01	0.0
Compound_856	OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)Oc1ccc(cc1)Oc1cccc(c1)C(C(=O)O)C)O	0.05	0.0
Compound_857	COc1cc2c(CCN=C(O)C)c[nH]c2cc1OC1OC(C(=O)O)C(C(C1O)O)O	0.01	0.0
Compound_858	OC1C(O)C(Oc2ccc3c(c2)c2CCN(c2[nH]3)C(=O)C)OC(C1O)C(=O)O	0.01	0.0
Compound_859	COc1ccc2c(c1)c(CCN=C(O)C)cn2C1OC(C(=O)O)C(C(C1O)O)O	0.0	0.0
Compound_860	O=C1N=C(C(S1)Cc1ccc(cc1)OCCNc1ncccc1OS(=O)(=O)O)O	0.11	0.0
Compound_861	Oc1ccc(=NCCOc2ccc(cc2)CC2SC(=O)N=C2O)[nH]c1	0.02	0.0
Compound_862	O=C1N=C(C(S1)Cc1ccc(cc1)OCCN=c1ccc(c[nH]1)OS(=O)(=O)O)O	0.22	0.0
Compound_863	O=n1cccc(c1)C1=CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OS(=O)(=O)O	0.31	0.0
Compound_864	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.01	0.0
Compound_865	CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.1	0.0
Compound_866	OC(=O)C(c1ccc(cc1)C(=O)c1cccs1=O)C	0.37	0.0
Compound_867	OC(=O)C(c1ccc(cc1)C(=O)C1=CC2C(S1)O2)C	0.26	0.0
Compound_868	O=C1CC[C@H]2[C@]34[C@@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.04	0.0
Compound_869	OC1CCC(CC1)N=C(NS(=O)(=O)c1ccc(cc1)CCN=C(c1ncc(nc1)C)O)O	0.03	0.0
Compound_870	COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@H]1CCCC[C@@H]1O)O)O)Cl	0.03	0.0
Compound_871	Clc1cccc(c1)N1CCN(CC1)CCCn1nc2n(c1=O)C=CC1C2O1	0.0	0.0
Compound_872	O=C1CCC2(O1)[C@H]1C[C@H]1C1[C@]2(C)CCC2C1[C@H]1C[C@H]1C1[C@]2(C)CCC(C1)S(=O)(=O)O	0.5	0.0
Compound_873	CNCCC(c1ccco1)Oc1cccc2c1ccc(c2OS(=O)(=O)O)OC	0.15	0.0
Compound_874	CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)OS(=O)(=O)O	0.07	0.0
Compound_875	OC(=O)[C@@H]1OC(OC(=O)N2CCc3c(C(C2)C)cc(cc3)Cl)[C@H]([C@@H]([C@H]1C)C)C	0.08	0.0
Compound_876	OC(=O)[C@@H]1O[C@H](O[n+]2ccccc2)[C@H]([C@@H]([C@H]1O)O)O	0.04	0.0
Compound_877	O=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.73	1.0
Compound_878	CCc1cc2CC(=Nc2cc1Cl)O	0.03	0.0
Compound_879	CCCCCC(C(SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O)CC=O)O	0.05	0.0
Compound_880	C/C(=C\COS(=O)(=O)O)/CCC=C(C)C	0.22	0.0
Compound_881	OCc1cc(ccc1S(=O)(=O)N)n1nc(cc1c1ccc(cc1)O)C(F)(F)F	0.17	0.0
Compound_882	Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCN(=O)(CC1)C	0.08	0.0
Compound_883	CCCCCNC(=N)N/N=C/c1c[nH]c2c1cc(O)cc2	0.22	0.0
Compound_884	CCCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CC)n(n2)Cc1ccccn1)S(=O)(=O)N1CCN(CC1)CC	0.06	0.0
Compound_885	Oc1cccc(c1)c1[nH]c(=N)nc(c1Br)O	0.04	0.0
Compound_886	Oc1ccc(cc1)c1[nH]c(=N)[nH]c(=O)c1Br	0.1	0.0
Compound_887	Oc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F	0.11	0.0
Compound_888	CCCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)S(=O)(=O)N	0.27	0.0
Compound_889	COc1cc(O)ccc1/C=C/1\CCCN=C1c1cccnc1	0.09	0.0
Compound_890	OCc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CCN(CC1)C	0.0	0.0
Compound_891	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(c2c1c(O)ccc2)C	0.03	0.0
Compound_892	COc1ccc(c(c1)O)/C=C/1\CCCN=C1c1cccnc1	0.07	0.0
Compound_893	CCCOc1ccc(cc1c1nc2c(CCC)nn(c2c(=O)[nH]1)C)S(=O)(=O)NCC[C@@H]1CCCN1C	0.02	0.0
Compound_894	Clc1cc(O)c2c(c1NC1=NCCN1)nsn2	0.03	0.0
Compound_895	CCc1sc2c(c1)C(=NCC(=N2)O)c1ccccc1Cl	0.03	0.0
Compound_896	N=C/C(=C(\O)/C)/C(=O)Nc1ccc(cc1)C(F)(F)F	0.06	0.0
Compound_897	O=Cc1n[nH]c(n1)O	0.44	0.0
Compound_898	COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCCc1nc(oc1C)c1ccc(cc1)O)CC(=O)O	0.04	0.0
Compound_899	CCCOc1ccc(cc1c1nc2c(CC)n(nc2c(=O)[nH]1)Cc1ccccn1)S(=O)(=O)N1CCNCC1	0.07	0.0
Compound_900	CN1CCN(CC1)C1=Nc2cc(O)ccc2Nc2c1cc(s2)C	0.0	0.0
Compound_901	O=N(=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O	0.02	0.0
Compound_902	Oc1ccc2c(c1)[nH]c1c2CCn2c1nc1ccccc1c2=O	0.01	0.0
Compound_903	O=c1n2CCc3c(c2nc2c1cccc2)[nH]c1c3c(O)ccc1	0.01	0.0
Compound_904	O=c1n2CCc3c(c2nc2c1cccc2)[nH]c1c3cccc1O	0.01	0.0
Compound_905	CCOc1cc(O)ccc1OC(c1ccccc1)C1CNCCO1	0.02	0.0
Compound_906	Oc1cccc2c1C=Cc1c(N2C(=N)O)cccc1	0.02	0.0
Compound_907	Fc1ccc2c(c1)[nH]c(n2)S(=O)(=O)Cc1nccc(c1)OCC1CC1	0.48	0.0
Compound_908	CCN[C@H](Cc1ccc(c(c1)O)O)C	0.02	0.0
Compound_909	COc1c2c(OC3C2O3)cc2c1ccc(=O)o2	0.24	0.0
Compound_910	CCN(C(=O)c1c(O)c2c(Cl)c(O)ccc2n(c1=O)C)c1ccccc1	0.03	0.0
Compound_911	COc1ccccc1NOC(=O)C	0.74	1.0
Compound_912	OCC(c1cc2nnc(n2nc1OCc1ncnn1CC)c1ccccc1F)(C)C	0.28	0.0
Compound_913	Cc1ccc2c(c1)CC(=O)N2c1c(F)cc(cc1Cl)O	0.88	1.0
Compound_914	OCc1ccc(c(c1)CC(=O)O)Nc1c(F)cccc1Cl	0.01	0.0
Compound_915	CC(Cc1ccc(cc1)[C@H](C(=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C	0.52	1.0
Compound_916	OS(=O)(=O)ONc1ccc(cn1)c1ccccc1	0.74	1.0
Compound_917	NCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C1=NC(=CC1)c1ccc(cc1)C(F)(F)F	0.11	0.0
Compound_918	CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCC(CC1)O)O)(C)C)CC	0.02	0.0
Compound_919	COc1cc2c(cc1OC)OCC1C2(O)C(=O)c2c(O1)c1CC(Oc1cc2)C1(C)CO1	0.57	1.0
Compound_920	COCC(Cn1ccnc1N(=O)=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.01	0.0
Compound_921	CCO[C@H]1O[C@@H]2O[C@]3(C)CCC[C@@H]4[C@@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.88	1.0
Compound_922	OC(=O)[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.66	1.0
Compound_923	CN(C(=O)c1c(O)c2cccc(c2n(c1=O)C)O)c1ccccc1	0.09	0.0
Compound_924	OCCOCc1ccc(cc1)OC[C@H](CNC(C)C)O	0.01	0.0
Compound_925	OCCOCc1ccc(cc1)OC[C@@H](CNC(C)C)O	0.01	0.0
Compound_926	COc1ccc2c(c1)c(CC(=NC(Cc1ccccc1)O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.02	0.0
Compound_927	CCCCC(Oc1ccc2c(c1)oc(=O)cc2)O	0.63	1.0
Compound_928	OC(=O)CCc1c(C)[nH]c(c1C)/C=C/1\C(=Nc2c1cc(O)cc2)O	0.01	0.0
Compound_929	CC[C@@]1(OC2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CCC(CC1)N1CCCCC1	0.02	0.0
Compound_930	COc1cc(OS(=O)(=O)O)c(cc1O)C(=O)C	0.12	0.0
Compound_931	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)ccc2c1cc1ccc3c4c1c2c1ccccc1c4ccc3	0.38	0.0
Compound_932	OCCCOc1ccc(c(c1Cl)Cl)C(=O)c1ccc(s1)O	0.42	0.0
Compound_933	OCC1=C(C)C(=O)C(=C(C1=O)C)[C@H](c1ccccc1)CCCCCC(=O)O	0.23	0.0
Compound_934	OC(=O)Cc1ccccc1Nc1c(Cl)ccc(c1Cl)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.2	0.0
Compound_935	O=NN(C(CC(C(=O)c1cccnc1)O)O)C	0.03	0.0
Compound_936	OC(=O)[C@H]1OC(Oc2cc(O)c(c(c2Cl)CC(=NC(=N)N)O)Cl)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_937	Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CC(CC2O)O	0.0	0.0
Compound_938	O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1OS(=O)(=O)O)CN(CC2)C	0.09	0.0
Compound_939	COc1c(O)cc(cc1OC)C(=O)c1c[nH]c2c1ccc(c2)O	0.87	1.0
Compound_940	OC(=O)[C@H]1OC(Oc2cc(C)c(c(c2)C)N)[C@@H]([C@H]([C@@H]1O)O)O	0.07	0.0
Compound_941	OC(=O)CC=CCC1C2CC(C(C1NS(=O)(=O)c1ccccc1)C2)O	0.03	0.0
Compound_942	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)n(C)c2c3C(=O)C(CC2)Cn2ccnc2C)[C@@H]([C@H]([C@@H]1O)O)O	0.05	0.0
Compound_943	OC(=O)Cc1ccccc1Nc1c(Cl)cc(cc1Cl)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.14	0.0
Compound_944	CC(COC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.33	0.0
Compound_945	CC(=O)ON(C1C=CC2=C3C1C=CC=C3C(=O)c1c2cccc1)C(=O)C	0.44	0.0
Compound_946	CCCc1ccc2c(n1)C1OC1C=C2	0.16	0.0
Compound_947	O[C@@H]1[C@@H](O)C(Oc2ccc3c(c2)ccc(c3)[C@@H](C(=O)O)C)O[C@@H]([C@H]1O)C(=O)O	0.11	0.0
Compound_948	Cc1ccnc2c1N=C(O)c1c(N2C2CC2O)nccc1	0.0	0.0
Compound_949	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)O	0.42	0.0
Compound_950	CCCCCc1cc(O)c2c(c1)OC([C@@H]1[C@@H]2CC(=CC1)C=O)(C)C	0.47	0.0
Compound_951	[O-]Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N	0.87	1.0
Compound_952	ONc1c(F)c(C)c(c2c1c(=O)cc(o2)c1ccc(c(c1)F)N)F	0.6	1.0
Compound_953	Oc1ccc(o1)Cn1c(=O)n(C)c(=O)c2c1nc(n2C)C	0.01	0.0
Compound_954	OC(=O)[C@H]1OC(OC2(C)C(=O)C[C@]3([C@@H]2C3)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.32	0.0
Compound_955	OC(=O)C(c1ccc2c(c1)CC(=O)c1c(S2=O)cccc1)C	0.47	0.0
Compound_956	OC(=O)CN=C(C(N=C(CCC(C(=O)O)N)O)CSC1(Cl)C=CC(C=C1N(=O)=O)N(=O)=O)O	0.02	0.0
Compound_957	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)c2C(=O)C(CCc2n3C)Cn2ccnc2C)[C@@H]([C@H]([C@@H]1O)O)O	0.05	0.0
Compound_958	NCCC[C@](c1cccc(c1)OC)(C(C)C)C#N	0.07	0.0
Compound_959	OC(=O)[C@H]1OC(Oc2cc3N=C(O)O[C@](c3cc2Cl)(C#CC2CC2)C(F)(F)F)[C@@H]([C@H]([C@@H]1O)O)O	0.09	0.0
Compound_960	O=C[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.53	1.0
Compound_961	COc1ccc2c(c1)oc(c(c2=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1	0.89	1.0
Compound_962	OC(=O)/C=C/c1ccc(c(c1)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.66	1.0
Compound_963	COc1cc2oc(=O)cc(c2cc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1	0.78	1.0
Compound_964	ONc1ccc(cc1F)c1cc(=O)c2c(o1)c(F)c(c(c2N)F)C	0.6	1.0
Compound_965	CC1=CCC(CC1OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=C)C	0.42	0.0
Compound_966	ONc1ccc2c(c1)c1cc3=CCC(=O)C=c3cc1cc2	0.66	1.0
Compound_967	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(c(c1)O)O	0.4	0.0
Compound_968	COc1cc(OC2OC(C(=O)O)C(C(C2O)O)O)c2c(c1)occ(c2=O)c1ccc(cc1)O	0.89	1.0
Compound_969	CN1CCN(CC1)CCCc1cc2c([nH]1)ccc(c2)n1cnnc1	0.01	0.0
Compound_970	O=C1C(CCc2c1c1cc(ccc1n2C)OS(=O)(=O)O)Cn1ccnc1C	0.12	0.0
Compound_971	CCC1(O)C(=O)OCC1Cc1cncn1C	0.04	0.0
Compound_972	O[C@H]1OCCN([C@H]1c1ccc(cc1)F)Cc1[nH]nc(n1)O	0.01	0.0
Compound_973	CC/C(=C(\c1ccc(cc1)OS(=O)(=O)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.42	0.0
Compound_974	C[C@@H]1CC[C@H]([C@@H](C1)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C(C)C	0.44	0.0
Compound_975	O[C@@H]1[C@@H](O)C(O[C@@H]([C@H]1O)C(=O)O)OC1Cc2ccccc2N(c2c1cccc2)C(=N)O	0.0	0.0
Compound_976	O=NN1CCCCC1c1ccc[n+](c1)C1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.01	0.0
Compound_977	COc1cc(cc(c1O)OC)c1oc2cc(OC3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O)O	0.61	1.0
Compound_978	O=C(Cc1cccc2c1oc1c(C)c(C)ccc1c2=O)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.42	0.0
Compound_979	COc1ccc(cc1CN[C@H]1C2CCN([C@@H]1C(c1ccccc1)c1ccccc1)CC2)C(=C)C	0.02	0.0
Compound_980	O[C@@H]1[C@@H](O)C(Oc2ccc(cc2)C(=O)C)O[C@@H]([C@H]1O)C(=O)O	0.07	0.0
Compound_981	OC1CCC2(C(=CCC3C2CCC2(C3CC=C2c2cccn(=O)c2)C)C1)C	0.09	0.0
Compound_982	CNc1cn(n(c1=O)c1ccccc1)C	0.26	0.0
Compound_983	Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O	0.62	1.0
Compound_984	CCC(=O)C1(CCN(CC1)C)c1cccc(c1)OC1OC(C(=O)O)C(C(C1O)O)O	0.01	0.0
Compound_985	O[NH+]c1cc2c(c3c1cccc3)ccc1c2cccc1	0.97	1.0
Compound_986	COC(=O)[C@@H]1C(O)C2=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	0.33	0.0
Compound_987	CCC1C(C)N(CC1(c1ccccc1)c1ccccc1)C	0.01	0.0
Compound_988	Fc1ccc(cc1)c1nc([nH]c1c1cc[nH]c(=N)c1)S(=O)C	0.09	0.0
Compound_989	COC1CC(OC2C(C)C=CC=C3CCC4C3(O)C(C=C(C4O)C)C(=O)OC3CCC(C/C=C\2/C)OC2(CCC(CO2)C(C)C)C3)OC(C1(O)OC1CC(OC)C(C(O1)C)O)C	0.18	0.0
Compound_990	OC(=O)CCC1C2CC(C(C1NS(=O)(=O)c1ccccc1)C2)O	0.03	0.0
Compound_991	OC(=O)[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O	0.01	0.0
Compound_992	O[C@@H]1[C@@H](O)[C@H](Oc2cccc(c2)c2cc(=O)c3c(o2)cccc3)O[C@@H]([C@H]1O)C(=O)O	0.67	1.0
Compound_993	ONc1n([C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c([n+]1C)cc(cn2)c1ccccc1	0.02	0.0
Compound_994	COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.91	1.0
Compound_995	CCCCCc1cc(O)c2c(c1)OC(C1[C@H]2C=C(C)C[C@@H]1O)(C)C	0.36	0.0
Compound_996	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)C[C@H]1O)(C)C	0.36	0.0
Compound_997	N#CC1=C(Cl)C2C(C=C1Cl)O2	0.79	1.0
Compound_998	CNCC[C@H](c1ccccc1)Oc1ccc(cc1C)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.06	0.0
Compound_999	CNC[C@@H](c1cccc(c1)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O	0.03	0.0
Compound_1000	OCCN=c1[nH]c2c(cccc2c2c1ccn2c1ccc(cc1C)OC)OC(F)(F)F	0.0	0.0