Index	SMILES	Probability	Label
Compound_1	CO/N=C/[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)Cl)Cl	0.03	0.0
Compound_2	OCC(Nn1c(=O)c2c(c1=O)c1c(c3c2c2ccc(cc2n3[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[nH]c2c1ccc(c2)O)CO	0.01	0.0
Compound_3	Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCC1CCOCC1	0.09	0.0
Compound_4	COc1cc2c(ncnc2cc1OCCCN1CCCC1)Oc1ccc2c(c1F)cc([nH]2)C	0.01	0.0
Compound_5	Clc1ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O	0.0	0.0
Compound_6	OC(CCCCCC(C(=O)O)(C)C)CCCCCC(C(=O)O)(C)C	0.06	0.0
Compound_7	CCNC1(CCN(CC1)c1ncnc2c1nc(n2c1ccc(cc1)Cl)c1ccccc1Cl)C(=O)N	0.01	0.0
Compound_8	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1C	0.0	0.0
Compound_9	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CCCCC1	0.16	0.0
Compound_10	Clc1cc(Br)c2c(c1)CCc1c([C@@H]2C2CCN(CC2)C(=O)CC2CCN(CC2)C(=O)N)ncc(c1)Br	0.01	0.0
Compound_11	Fc1ccc2c(c1)c1CCOC3(c1[nH]2)CCC(CC3)(N(C)C)c1ccccc1	0.02	0.0
Compound_12	CO[C@H](C(=O)O)Cc1ccc(cc1)OCCCOc1ccc(cc1)Oc1ccccc1	0.54	1.0
Compound_13	CCN(CCn1c(=O)c2c(c1=O)c1c(c3c2c2cccc(c2[nH]3)Cl)n(c2c1cccc2Cl)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC)CC	0.02	0.0
Compound_14	NC(=NC(=O)c1cc(c(cc1C)S(=O)(=O)C)S(=O)(=O)C)N	0.22	0.0
Compound_15	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc3c(c1)OCO3)C1=C3CCC(=O)C=C3CC[C@@H]21	0.18	0.0
Compound_16	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)NCCc1ccccc1)C)OC)OC)C	0.01	0.0
Compound_17	OC(=O)CNC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C	0.03	0.0
Compound_18	OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N(C(=O)[C@H](NC1=O)Cc1ccccc1)C)C(C)C	0.02	0.0
Compound_19	Clc1ccc2c(c1)c(C)c(o2)S(=O)(=O)c1ccc(=O)[nH]n1	0.15	0.0
Compound_20	O=C1Cc2c(N1)ccc1c2O[C@@H](CNCc2ccccc2)CO1	0.01	0.0
Compound_21	COC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)Cl)Cl	0.02	0.0
Compound_22	CCOC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)Cl)Cl	0.04	0.0
Compound_23	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C(C)C)c1ccnc(c1)c1[nH]nnn1	0.06	0.0
Compound_24	CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N	0.03	0.0
Compound_25	CC(C[C@@H](C(=O)N[C@H]1CC[C@H](N(CC1=O)S(=O)(=O)c1ccccn1)C)NC(=O)c1cc2c(o1)cccc2)C	0.05	0.0
Compound_26	O=C(N(c1nc(c(s1)S(=O)(=O)N)C)C)Cc1ccc(cc1)c1ccccn1	0.11	0.0
Compound_27	C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O	0.01	0.0
Compound_28	O=C1N2CCC[C@H]2Oc2c1cc1OCCOc1c2	0.07	0.0
Compound_29	Cc1cccc(n1)c1nn2c(c1c1ccnc3c1cc(cc3)C(=O)N)CCC2	0.01	0.0
Compound_30	CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)C	0.03	0.0
Compound_31	CCC(=O)NCC[C@@H]1CCc2c1c1CCOc1cc2	0.01	0.0
Compound_32	CN[C@@H]1Cc2cccc3c2n(C1)c(=O)[nH]3	0.0	0.0
Compound_33	O=C(c1ccc(cc1)c1cc(ccc1C)C(=O)NC1CC1)NCC1CC1	0.08	0.0
Compound_34	NC(=O)c1cccc(c1)Cn1c2CCCCCc2c2c1c(ccc2)C(=O)O	0.01	0.0
Compound_35	O=C(c1sccc1NCc1ccnc2c1cccc2)Nc1ccc(cc1)OC(F)(F)F	0.04	0.0
Compound_36	COc1cc(cc(c1OC)OC)C(C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCCc1cccnc1)CCCc1ccccc1)(F)F	0.09	0.0
Compound_37	CC(=O)Nc1cccc(c1)N1CCN(CC1)CCCCNS(=O)(=O)CC1CCCCC1	0.0	0.0
Compound_38	O=C([C@@H]([C@H]([C@@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)CCc1ccccc1)O)O)CCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2	0.05	0.0
Compound_39	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)C(P(=O)(O)O)(F)F	0.01	0.0
Compound_40	C=CC[C@@H]1[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)c1ccc2c(c1)nc(s2)C	0.46	0.0
Compound_41	CCN(Cc1ccc(c(c1)OC)OCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)Cc2c1ccc(c2)O)CC	0.47	0.0
Compound_42	CN/C(=N/S(=O)(=O)c1ccc(cc1)Cl)/N1N=C([C@H](C1)c1ccccc1)c1ccc(cc1)Cl	0.58	1.0
Compound_43	CCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)Cc1ccc(c(c1)C(=O)O)OCC(=O)O	0.03	0.0
Compound_44	OC(=O)CC[C@@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)CCCCCCc1ccccc1	0.08	0.0
Compound_45	COc1cc2c(cc1OCCCN1CCCCC1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C	0.0	0.0
Compound_46	OC(=O)Cc1cccc(c1)OCCCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F	0.01	0.0
Compound_47	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(OCCc1ccc(cc1)Cl)nc2N	0.01	0.0
Compound_48	c1cnc2c(c1)O[C@@H]1[C@@]3(C2)CCN(C3)CC1	0.01	0.0
Compound_49	OC(=O)CCc1cc(I)c(c(c1)I)Oc1ccc(cc1)O	0.88	1.0
Compound_50	OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O	0.01	0.0
Compound_51	FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)I)C(=O)OC	0.0	0.0
Compound_52	COCCN1CCC(CC1)N(C(=O)Cn1c(SCc2cccc(c2F)F)cc(=O)c2c1cccc2)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F	0.01	0.0
Compound_53	BrC[C@@](CCO[P@](=O)(OP(=O)(O)O)O)(O)C	0.39	0.0
Compound_54	CO[C@@H]1O[C@@H](C)Cc2c1c(=O)c1c(o2)cc(c(c1C(=O)O)O)O	0.34	0.0
Compound_55	CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2	0.0	0.0
Compound_56	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)Br)C)C	0.76	1.0
Compound_57	O=C(c1cc(O)c(c(c1)N(=O)=O)O)CCN1CCN(CC1)c1cccc(c1)C(F)(F)F	0.07	0.0
Compound_58	COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C	0.1	0.0
Compound_59	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)N[C@@H](C(=O)N)C(C)C	0.05	0.0
Compound_60	COc1cc(ccc1c1cnco1)NC(=O)Nc1cccc(c1)CNC(=O)O[C@@H]1COCC1	0.01	0.0
Compound_61	N#Cc1c(cccc1Cl)OC[C@@H](CNC(Cc1ccc2c(c1)cccc2)(C)C)O	0.02	0.0
Compound_62	CCC(CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C)CC	0.69	1.0
Compound_63	CC(=O)N[C@H](C(=O)N[C@H]1CCCCc2c1cc(C(=O)N)c(c2)OCC1CCCCC1)Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O	0.05	0.0
Compound_64	CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)SC)OCC(=O)N[C@H](c1ccccc1)C(=O)NCC(=O)O	0.01	0.0
Compound_65	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1	0.0	0.0
Compound_66	OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_67	NC(=N)NCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)C(=C)Br	0.02	0.0
Compound_68	O=Cc1cc(ccc1OP(=O)(O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C	0.01	0.0
Compound_69	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)OP(=O)(O)O	0.02	0.0
Compound_70	Oc1ccc(cc1)C(c1cc(ccc1O)/C=N/n1nnnc1C)c1cc(ccc1O)/C=N/n1nnnc1C	0.11	0.0
Compound_71	CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(c(c2Cc2ccc(cc2)OC(C)C)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.04	0.0
Compound_72	CCOC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)C(Cl)Cl	0.65	1.0
Compound_73	CCC([C@@H]([C@H]1[C@H](NC(=N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC	0.01	0.0
Compound_74	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)OC)C	0.18	0.0
Compound_75	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/c1ccc(cc1)OCCN(C)C	0.06	0.0
Compound_76	CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O	0.02	0.0
Compound_77	OC[C@@H](C(=O)N1CCC(=CC1)c1c(F)cc(cc1F)N1C[C@@H](OC1=O)COc1nocc1)O	0.01	0.0
Compound_78	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2Nc1ccc(cc1F)Cl)c1nnc(o1)C(C)(C)C	0.19	0.0
Compound_79	N#Cc1c(N2C[C@H]3[C@H](C2)NCCO3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_80	CCC(=O)Nc1c(C)cc(cc1C)C(=O)N1CCC(CC1)N(CCc1ccccc1)C	0.04	0.0
Compound_81	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)OC)O	0.01	0.0
Compound_82	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1COCC1	0.01	0.0
Compound_83	Clc1ccc(cc1)COCCNCCNS(=O)(=O)c1cccc2c1ccnc2	0.01	0.0
Compound_84	C[C@@H]1NCC(=C1)c1csc(n1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C	0.01	0.0
Compound_85	CCOC(=O)[C@@H](NP(=O)(c1ccc(o1)c1nc(sc1CC(C)C)N)N[C@H](C(=O)OCC)C)C	0.22	0.0
Compound_86	COc1ccc(cc1)c1oc2c(c1c1ccc(cc1)NC(=O)Nc1cc(ccc1F)C(F)(F)F)c(N)ncn2	0.09	0.0
Compound_87	O=C1C[C@H]2[C@@H]3CCc4c([C@H]3CC[C@@]2(C(=O)N1Cc1cccnc1)C)ccc(c4)OS(=O)(=O)N	0.06	0.0
Compound_88	O=C([C@@H](NC(=O)[C@H](C(C)C)O)C)N[C@@H]1C(=O)N(C)CCc2c1cccc2	0.04	0.0
Compound_89	CCS(=O)(=O)N[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)Cc1c[nH]c2c1cccc2	0.07	0.0
Compound_90	CCCOc1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)NS(=O)(=O)CC	0.09	0.0
Compound_91	CCN(CCNC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cc(Cl)cc2)CC	0.03	0.0
Compound_92	CCON=C(c1nsc(n1)NP(=O)(O)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C	0.04	0.0
Compound_93	ClCC[C@H]1C(=O)N[C@@]2([C@@]1(C)OC2=O)[C@H]([C@H]1CCCC=C1)O	0.03	0.0
Compound_94	CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(o1)C(=O)O)NC(=N)N)C	0.03	0.0
Compound_95	O=C(NS(=O)(=O)C)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C	0.02	0.0
Compound_96	NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N	0.05	0.0
Compound_97	NC(=N)c1cccc(c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N	0.05	0.0
Compound_98	Fc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)(O)C	0.06	0.0
Compound_99	CN(Cc1ccc(o1)CSCCNC(=O)Nc1ccc(c(c1)Cl)C)C	0.07	0.0
Compound_100	N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(c(c1)Br)OS(=O)(=O)N	0.76	1.0
Compound_101	CCN(CCOc1c(I)cc(cc1I)C(=O)c1c(CC(=O)O[C@H](CC)C)oc2c1cccc2)CC	0.07	0.0
Compound_102	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)N1Cc1ccc3c(c1)ccc(c3CO)OC)[C@H](C=C2)C)C	0.09	0.0
Compound_103	CC(=O)Nc1ccc(cc1)OC(=O)CCCON(=O)=O	0.33	0.0
Compound_104	COc1c2c(CC[C@@H](c3c2ccc(c3)OP(=O)(O)O)NC(=O)C)cc(c1OC)OC	0.54	1.0
Compound_105	O=C1N[C@@H](C[C@@H]2O[C@]2(C)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)C(=Cc1csc(n1)C)C	0.13	0.0
Compound_106	COc1cc(C=Cc2ccc(c(c2OP(=O)(O)O)OP(=O)(O)O)OC)cc(c1OC)OC	0.7	1.0
Compound_107	COc1cc2c(cc1OCCCOc1cc3N=C[C@H]4N(C(=O)c3cc1OC)CC(=C)C4)N=C[C@H]1N(C2=O)CC(=C)C1	0.02	0.0
Compound_108	CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@H](Cc1ccc(cc1)OCc1csc(n1)C)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C	0.15	0.0
Compound_109	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2c1cccc2	0.01	0.0
Compound_110	CC[N+](Cc1ccccc1Cl)(CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)CC	0.0	0.0
Compound_111	CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I	0.02	0.0
Compound_112	ONC(=O)[C@@H](C(C)C)N	0.08	0.0
Compound_113	O=C1CC(C)(C)Cc2c1c(N)ncn2	0.05	0.0
Compound_114	O=C1CCCN1c1ccc(cc1N(=O)=O)S(=O)(=O)N	0.11	0.0
Compound_115	OC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.02	0.0
Compound_116	NCCCNc1ccccc1N(=O)=O	0.28	0.0
Compound_117	NC[C@@H](CNc1ccc(c2c1nccc2)N(=O)=O)O	0.05	0.0
Compound_118	OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_119	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.21	0.0
Compound_120	O=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.29	0.0
Compound_121	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C	0.01	0.0
Compound_122	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.25	0.0
Compound_123	O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O	0.1	0.0
Compound_124	O[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.02	0.0
Compound_125	O[C@@H]1[C@H](O)[C@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)COP(=O)(O)O	0.02	0.0
Compound_126	NCCO[P@](=O)(OC[C@H](CO)O)O	0.03	0.0
Compound_127	O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O	0.02	0.0
Compound_128	OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_129	OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)O	0.2	0.0
Compound_130	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.25	0.0
Compound_131	O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O	0.13	0.0
Compound_132	CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.04	0.0
Compound_133	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C	0.03	0.0
Compound_134	OC(=O)[C@H](COS(=O)(=O)O)N	0.06	0.0
Compound_135	OC(=O)C(=O)CP(=O)(O)O	0.02	0.0
Compound_136	O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O	0.02	0.0
Compound_137	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C[C@H](C(=O)[C@@H]([C@H]([C@H]1C)O)C)C)C	0.51	1.0
Compound_138	OC(=O)CCc1c2Cc3[nH]c(c(c3C)CCC(=O)O)Cc3[nH]c(Cc4[nH]c(Cc(c1C)[nH]2)c(CCC(=O)O)c4C)c(c3CCC(=O)O)C	0.01	0.0
Compound_139	OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@H]1O)O)O	0.01	0.0
Compound_140	N[C@H](C(=O)O)CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O	0.03	0.0
Compound_141	CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.19	0.0
Compound_142	O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.8	1.0
Compound_143	O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O)O	0.04	0.0
Compound_144	OC(=O)C[C@@H](C(=O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.01	0.0
Compound_145	NCC(=O)N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.02	0.0
Compound_146	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N	0.04	0.0
Compound_147	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O	0.01	0.0
Compound_148	CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)COS(=O)(=O)O	0.03	0.0
Compound_149	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O	0.45	0.0
Compound_150	O=C1CC[C@]2([C@H]([C@@H]1CCc1c(C)ccc(c1O)O)CCC2=O)C	0.35	0.0
Compound_151	CC(CCC[C@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)C	0.06	0.0
Compound_152	OC(=O)C(=O)CS(=O)(=O)O	0.06	0.0
Compound_153	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)CCC[C@@H](C(=O)O)N	0.0	0.0
Compound_154	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.33	0.0
Compound_155	C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C	0.03	0.0
Compound_156	OC(=O)CCC(=O)C1=CC=C[C@H]([C@@H]1C(=O)O)O	0.42	0.0
Compound_157	ON=C(NCCC[C@@H](C(=O)O)N)N	0.14	0.0
Compound_158	OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O	0.33	0.0
Compound_159	OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)N	0.01	0.0
Compound_160	O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H](C1)O)O	0.03	0.0
Compound_161	CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O	0.02	0.0
Compound_162	O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1N)O)O	0.01	0.0
Compound_163	O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.13	0.0
Compound_164	OCCOCOCc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1	0.06	0.0
Compound_165	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCC[C@H](C(=O)O)N	0.0	0.0
Compound_166	COC1=CC(=O)O[C@@H](C1)/C=C/C1=CCCC=C1	0.72	1.0
Compound_167	O[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)COP(=O)(O)O	0.03	0.0
Compound_168	COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C	0.09	0.0
Compound_169	O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.13	0.0
Compound_170	O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.13	0.0
Compound_171	C[C@H]1CC=CC(=O)O1	0.96	1.0
Compound_172	CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C	0.02	0.0
Compound_173	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.53	1.0
Compound_174	COc1cc(cc(c1O)OC)[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	0.81	1.0
Compound_175	C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C	0.49	0.0
Compound_176	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O	0.04	0.0
Compound_177	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H]1CCNC(=N)N1)NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)Cc1ccccc1	0.01	0.0
Compound_178	OC(=O)[C@H](CS(=O)(=O)O)O	0.05	0.0
Compound_179	CO[C@]12CC[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O	0.11	0.0
Compound_180	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	0.05	0.0
Compound_181	CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O	0.21	0.0
Compound_182	OC(=O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F	0.06	0.0
Compound_183	OC[C@H]1O[C@H](C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_184	OC[C@H]1O[C@@H](NC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O	0.02	0.0
Compound_185	OC[C@H]1O[C@](NC(=O)OC)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_186	CC[C@@H](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	0.02	0.0
Compound_187	OC(=O)[C@H](Cc1cccs1)N	0.01	0.0
Compound_188	O=S(=O)(c1ccccc1)Nc1nnc(s1)S(=O)(=O)N	0.01	0.0
Compound_189	NCc1ccc2c(c1)N(C)CCN2C	0.1	0.0
Compound_190	O=C1N(CCc2n[nH]nn2)C(=O)c2c1cccc2	0.01	0.0
Compound_191	OCNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2Cl)O	0.03	0.0
Compound_192	COc1ccc(cc1)C(=O)Nc1ccccc1CC[C@@H]1CCCCN1C	0.02	0.0
Compound_193	C[C@H]1CCCC[C@]1(N1CCCCC1)c1cccs1	0.07	0.0
Compound_194	N#C[C@](c1ccccc1)(C(C)C)CCCN(CCc1ccccc1)C	0.08	0.0
Compound_195	O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1c(Cl)nc2c1ncnc2N	0.03	0.0
Compound_196	ClCC(=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)F)F	0.35	0.0
Compound_197	COc1ccc2c(c1)n(C)c(n2)COc1ccc(cc1)C[C@@H]1SC(=O)NC1=O	0.02	0.0
Compound_198	COc1cc(C(=O)Nc2ccc(cc2)CCN2CCc3c(C2)cc(c(c3)OC)OC)c(cc1OC)NC(=O)c1cnc2c(c1)cccc2	0.03	0.0
Compound_199	O=NN(C[C@@H](C(=O)O)N)O	0.14	0.0
Compound_200	CN(CCn1c(=O)c2cc(N)cc3c2c(c1=O)ccc3)C	0.01	0.0
Compound_201	CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F	0.0	0.0
Compound_202	O=C1C=C(C)[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.92	1.0
Compound_203	CCCC(=O)Nc1c(I)cc(c(c1I)C=C(C(=O)O)CC)I	0.04	0.0
Compound_204	NCCCNCCCCNC(=O)[C@@H](NC(=O)CCCCCCNC(=N)N)O	0.03	0.0
Compound_205	CC[C@H]([C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C	0.01	0.0
Compound_206	CC[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Oc1ccccc1	0.0	0.0
Compound_207	CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)C	0.22	0.0
Compound_208	CCC(=O)N([C@]1(CCN(C[C@H]1C)CCc1ccccc1)C(=O)OC)c1ccccc1	0.02	0.0
Compound_209	BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O	0.55	1.0
Compound_210	OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)CC(=O)O)CC(=O)O	0.09	0.0
Compound_211	O=C([C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1	0.01	0.0
Compound_212	O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)C(=O)[C@@H](O)C)C	0.77	1.0
Compound_213	O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.08	0.0
Compound_214	CCCCC([C@@]1(O)CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)(F)F	0.09	0.0
Compound_215	OC(=O)c1cnn(c1)c1ccccc1	0.09	0.0
Compound_216	C[S@@+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N	0.0	0.0
Compound_217	O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O	0.02	0.0
Compound_218	O[C@H]1[C@H](O)O[C@@H]([C@H]1O)COP(=O)(O)O	0.01	0.0
Compound_219	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(NC2)nc([nH]c1=O)N	0.0	0.0
Compound_220	O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.13	0.0
Compound_221	O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.01	0.0
Compound_222	OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_223	Cc1cc(ccc1n1nc(c(c1O)/N=N/c1cc(ccc1C(=O)O)S(=O)(=O)O)C)S(=O)(=O)O	0.41	0.0
Compound_224	CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O	0.19	0.0
Compound_225	OC(=O)[C@H]1CCCO1	0.47	0.0
Compound_226	CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.19	0.0
Compound_227	CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.19	0.0
Compound_228	OCCCCCNCCn1cnc2c1ncnc2N	0.07	0.0
Compound_229	OC(=O)CCc1ccc(cc1)S(=O)(=O)N	0.03	0.0
Compound_230	CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC	0.23	0.0
Compound_231	CC[N+](=C1C=CC(=C(c2cc(O)c(cc2S(=O)(=O)O)S(=O)(=O)O)c2ccc(cc2)N(CC)CC)C=C1)CC	0.54	1.0
Compound_232	NNC(=O)c1ccc(o1)c1ccccc1Cl	0.88	1.0
Compound_233	CCOC(=O)N=C(c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C)N	0.09	0.0
Compound_234	O[C@@H]1[C@H](COc2c1ccc(c2)c1cc(ccc1C(=O)O)C(F)(F)F)Cc1ccccc1	0.09	0.0
Compound_235	CN([C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)C(=O)/C=C/c1ccoc1	0.07	0.0
Compound_236	O=C1CCCC(=C1)Nc1n[nH]nn1	0.05	0.0
Compound_237	N=C(N1CCOCC1)Nc1onc(c1)[C@H](c1ccc(c(c1)F)c1ccccc1)C	0.03	0.0
Compound_238	CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(c1)O	0.27	0.0
Compound_239	CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N	0.03	0.0
Compound_240	COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O	0.08	0.0
Compound_241	O[C@H]1C[C@H](O)C(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)C1	0.02	0.0
Compound_242	OC[C@H]1O[C@@H](Oc2ccc(cc2N(=O)=O)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)F	0.04	0.0
Compound_243	CC(=Cc1ccc(cc1)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.67	1.0
Compound_244	O=c1n(cnc2c1c1CCCCc1s2)Cc1nnn[nH]1	0.08	0.0
Compound_245	CCCCC[C@@H](/C=C/C1=C(CC=CCCCC(=O)O)C(=O)CC1)O	0.06	0.0
Compound_246	O[C@@H]1[C@H](O)O[C@@H]([C@H]1O)COP(=O)(O)O	0.01	0.0
Compound_247	O[C@@H]([C@@H]([C@@H](C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O	0.05	0.0
Compound_248	O[C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O	0.03	0.0
Compound_249	CC(=NNC(=N)N)/C=N/NC(=N)N	0.67	1.0
Compound_250	Cc1ccc(cc1)S(=O)(=O)/N=C/1\S/C(=C\c2ccc(o2)C)/C(=O)N1	0.15	0.0
Compound_251	CCNC(=O)c1[nH]nc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O	0.1	0.0
Compound_252	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1nc[n+](c2N)C	0.02	0.0
Compound_253	COc1c(OC)cc(cc1OC)Nc1nccc(n1)Nc1ccc2c(c1)n[nH]c2C	0.14	0.0
Compound_254	CCCCCC=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O	0.2	0.0
Compound_255	Cc1cccc(c1C)[C@@H](c1cnc[nH]1)C	0.04	0.0
Compound_256	CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N	0.04	0.0
Compound_257	COc1ccc(cc1)c1c(C)[nH]nc1c1ccc(cc1O)O	0.07	0.0
Compound_258	N#CCCCSC(=N)N	0.28	0.0
Compound_259	OC(=O)C[C@H](CCCCCCCCCCCCc1ccc(cc1)I)C	0.78	1.0
Compound_260	COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)Br	0.0	0.0
Compound_261	CCCCC[C@@H](/C=C/C=CCCCCCCCC(=O)O)O	0.2	0.0
Compound_262	CCCCCC=CC=C[C@H](CCCCCCCC(=O)O)O	0.2	0.0
Compound_263	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)Nc1nc(N)[nH]c(=O)c1N	0.02	0.0
Compound_264	C[C@H](C(=O)O)N	0.02	0.0
Compound_265	OC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F	0.8	1.0
Compound_266	NOCC(=O)O	0.07	0.0
Compound_267	OC(=O)CCc1c2C=c3[nH]c(=Cc4[nH]c(C=c5[nH]c(=Cc(c1C)[nH]2)cc5C)cc4C)c(c3CCC(=O)O)C	0.01	0.0
Compound_268	COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O	0.94	1.0
Compound_269	Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)O)N	0.61	1.0
Compound_270	CSC[S@@](=O)C[C@@H](NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O)CO	0.06	0.0
Compound_271	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C	0.05	0.0
Compound_272	CCc1c(C)[nH]n(c1=O)c1nnn[nH]1	0.09	0.0
Compound_273	O[C@H]1C[C@H](O)C(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@](C(C)C)(O)C)C)C)C1	0.03	0.0
Compound_274	COc1cccc(c1O)/C=N/c1ccc(cc1)C	0.8	1.0
Compound_275	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12	0.82	1.0
Compound_276	CCC(/C=C/C[C@@H](C1=CC[C@@H]2[C@]1(C)CCCC2=CC=C1C[C@@H](O)C[C@@H](C1=C)F)C)(CC)O	0.32	0.0
Compound_277	N[C@H](C(=O)N)CS	0.12	0.0
Compound_278	C[C@@H](C(=O)O)N(C)C	0.09	0.0
Compound_279	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)CNCC(C)(C)C)N(C)C)O)O)C	0.05	0.0
Compound_280	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(c(s1)CC[C@@H]1CNc2c(C1)c(=O)[nH]c(n2)N)C	0.01	0.0
Compound_281	Ic1[nH]c2c(n1)c(=O)[nH]c(n2)N	0.03	0.0
Compound_282	N[C@H](C(=O)N)Cc1ccc(cc1)O	0.03	0.0
Compound_283	O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@H]1CCC2	0.01	0.0
Compound_284	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@H](CC)C	0.02	0.0
Compound_285	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2	0.2	0.0
Compound_286	OC(=O)c1ccccc1/N=N/c1ccc(c2c1cccc2)O	0.27	0.0
Compound_287	O[C@H]([C@@H]([C@H]1OC1)O)[C@@H]1OC1	0.35	0.0
Compound_288	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1	0.02	0.0
Compound_289	Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@@]2(C)O)C	0.4	0.0
Compound_290	OC(=O)c1ccccc1/N=N/c1cc(C)c(c(c1)C)O	0.11	0.0
Compound_291	N[C@H](C(=O)O)C#C	0.02	0.0
Compound_292	OC(=O)CCC(=O)CF	0.21	0.0
Compound_293	OC1=C(C2CCC(CC2)C(C)(C)C)C(=O)c2c(C1=O)cccc2	0.44	0.0
Compound_294	O=C(c1cn(c2c1cccc2)C)[C@@H]1CCc2c(C1)[nH]cn2	0.01	0.0
Compound_295	OSC[C@@H](C(=O)O)N	0.02	0.0
Compound_296	OC[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)O	0.22	0.0
Compound_297	O=C[C@@H]1CCC(=O)N1	0.05	0.0
Compound_298	OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)CCc1nnn[nH]1	0.03	0.0
Compound_299	O=C1C[C@@H](C(=O)N1)N	0.01	0.0
Compound_300	SCC(=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	0.03	0.0
Compound_301	SC[C@@H](Cc1ccccc1)NC(=O)CC(=O)O	0.06	0.0
Compound_302	CCCCc1nc(nn1Cc1ccc(nc1)c1ccccc1c1n[nH]nn1)CCCC	0.02	0.0
Compound_303	CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N	0.01	0.0
Compound_304	CN(CCCC(=CCCC(=CCC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)C)C	0.13	0.0
Compound_305	CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C	0.02	0.0
Compound_306	Cc1cnc2c(c1)c(C)c(c1c2[n+](C)cc(c1)C)C	0.81	1.0
Compound_307	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I	0.0	0.0
Compound_308	OC[C@H]([C@H]([C@@H]1O[C@](O)(C(=O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O)F)O)O	0.02	0.0
Compound_309	OC(=O)C=C([C@H](C(=O)O)O)C(=O)O	0.26	0.0
Compound_310	O=CCC=O	0.66	1.0
Compound_311	O=C(NCCCCCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2	0.01	0.0
Compound_312	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1nc(N)nc2O	0.01	0.0
Compound_313	CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O	0.01	0.0
Compound_314	O=C(c1n[nH]cc1)Nc1ccccc1	0.16	0.0
Compound_315	CC(N(C(=O)C(=O)O)O)C	0.15	0.0
Compound_316	SCC[N+](C)(C)C	0.18	0.0
Compound_317	OCC([C@H](C(=O)NCCC(=O)O)O)(C)C	0.01	0.0
Compound_318	OCC1=C[C@H](N)[C@@H]([C@H]([C@@H]1O)O)O	0.19	0.0
Compound_319	SC[C@H](C(=O)O)CC(C)C	0.09	0.0
Compound_320	Nc1nc2c(c[nH]c2c(=O)[nH]1)Cc1cccnc1	0.06	0.0
Compound_321	CSc1ccc(c(c1)/N=C(/N(c1cccc(c1)SC)C)\N)Cl	0.11	0.0
Compound_322	CCC1(Cc2c(C1)cccc2)c1cnc[nH]1	0.07	0.0
Compound_323	CNC(=S)NCCSCc1[nH]cnc1C	0.06	0.0
Compound_324	Clc1cccc(c1)[C@@H](n1cncc1)c1ccc2c(c1)[nH]cn2	0.91	1.0
Compound_325	Nc1nc(OCc2ccccc2)c2c(n1)[nH]cn2	0.33	0.0
Compound_326	OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.02	0.0
Compound_327	OC[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)CCOC(=O)[C@H](C(C)C)N	0.0	0.0
Compound_328	CCC(=O)N([C@H]1CCN(C[C@@H]1C)CCc1cccs1)c1ccccc1	0.04	0.0
Compound_329	CC[C@@H](c1ccc2c(c1)cc[nH]2)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.04	0.0
Compound_330	CC(=CCN1Cc2c(Cl)ccc3c2n(C[C@@H]1C)c(=S)[nH]3)C	0.02	0.0
Compound_331	CCOP(=O)(O)O	0.73	1.0
Compound_332	CCNC(=O)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_333	O=C(Nc1ccccc1CC[C@@H]1CCCCN1C)/C=C/c1ccccc1	0.04	0.0
Compound_334	CCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C	0.4	0.0
Compound_335	CCNCCCCNCCCCNCCCCNCC	0.96	1.0
Compound_336	CCn1c2ccccc2c2c(c1=O)c(C)n[nH]2	0.04	0.0
Compound_337	c1[nH]nc(c1)c1nc2c([nH]1)cccc2	0.07	0.0
Compound_338	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=N)c2c(C1=O)cccc2OC	0.04	0.0
Compound_339	COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O	0.95	1.0
Compound_340	OCc1c2C(=O)C(=CC(=O)c2n(c1c1ccccc1)C)N1C[C@H]1C	0.04	0.0
Compound_341	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C1)C	0.11	0.0
Compound_342	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)F)F	0.1	0.0
Compound_343	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C	0.11	0.0
Compound_344	CC(c1c(O)cc(cc1O)/C=C/c1ccccc1)C	0.93	1.0
Compound_345	ON1C(C)(C)CC(CC1(C)C)N1C(=O)CCC1=O	0.09	0.0
Compound_346	O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)/C=C/c1ccc(cc1)C(=O)O	0.84	1.0
Compound_347	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)[C@H]([C@@H]2O)O)C	0.35	0.0
Compound_348	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N+]([C@H](C2)[C@@H]4C=C[C@@H]1O)(C)C	0.06	0.0
Compound_349	COc1cc(C)c(cc1C[C@H](N)C)OC	0.56	1.0
Compound_350	COCC1(CCN(CC1)CCc1ccccc1)N(c1ccccc1)C(=O)CC	0.02	0.0
Compound_351	C=CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N(c1ccccc1)C(=O)CC	0.03	0.0
Compound_352	CCC(=O)N([C@@H]1C[C@H](C)N(C[C@@H]1C)CCc1ccccc1)c1ccccc1	0.05	0.0
Compound_353	Cc1cccn2c1ncc(c2=O)c1n[nH]nn1	0.03	0.0
Compound_354	OCCCc1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1	0.01	0.0
Compound_355	O[C@H]([C@H](C(=O)O)O)[C@@H]([C@@H](C(=O)O)O)O	0.05	0.0
Compound_356	OC(=O)[C@@H]1CCCC[C@@H]1c1[nH][nH]c(=S)n1	0.04	0.0
Compound_357	OP(=O)(CN1CCN(CCN(CCN(CC1)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)O	0.25	0.0
Compound_358	ONC(=O)CP(=O)(O)O	0.04	0.0
Compound_359	NC(=N)NCCCO	0.15	0.0
Compound_360	OCCC(CCO)(CCO)N	0.08	0.0
Compound_361	OCC[C@H]([C@@H]([C@@H](/C=C/P(=O)(O)O)O)O)O	0.08	0.0
Compound_362	OCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	0.09	0.0
Compound_363	OCCOCCOCCOCCOCCOCCOCCS	0.93	1.0
Compound_364	O=CN(CCP(=O)(O)O)O	0.04	0.0
Compound_365	OC(=O)[C@H](CSCCS(=O)(=O)N)N	0.04	0.0
Compound_366	ON[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O	0.04	0.0
Compound_367	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O)O	0.05	0.0
Compound_368	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)OS(=O)(=O)O)O	0.02	0.0
Compound_369	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1F)O)O)O)O	0.2	0.0
Compound_370	O[C@@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)CP(=O)(O)O	0.03	0.0
Compound_371	OC[C@H]1O[C@@H](F)[C@H]([C@H]([C@@H]1O)O)F	0.18	0.0
Compound_372	OC[C@H]1S[C@H](N)[C@H]([C@H]([C@@H]1O)O)O	0.09	0.0
Compound_373	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)N	0.01	0.0
Compound_374	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1S)O)O	0.34	0.0
Compound_375	OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1S)O)O	0.36	0.0
Compound_376	OC[C@H]1O[C@@](O)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.02	0.0
Compound_377	OC[C@H]1O[C@H](S)[C@@H]([C@H]([C@@H]1S)O)O	0.36	0.0
Compound_378	OC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)N)O)O	0.01	0.0
Compound_379	ONC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O	0.04	0.0
Compound_380	ONC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	0.04	0.0
Compound_381	F[C@@H](C[C@@H](C(=O)O)N)CC/N=C(\N)/C	0.0	0.0
Compound_382	O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)O	0.36	0.0
Compound_383	O[C@@H]1OC(=C[C@@H]([C@H]1OS(=O)(=O)O)O)C(=O)O	0.02	0.0
Compound_384	O[C@@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)O	0.36	0.0
Compound_385	O=C1NC=C([C@@H](N1)O)F	0.03	0.0
Compound_386	O[C@@H]1NC(=O)NC=C1	0.12	0.0
Compound_387	O[C@H]1C=CC=C([C@@H]1N)C(=O)O	0.02	0.0
Compound_388	CCCSCc1cc(N)cc2c1nc(N)[nH]c2=O	0.06	0.0
Compound_389	CCN(Cc1cnc(nc1N)C)C	0.06	0.0
Compound_390	N[C@H]1CCCCCCCCCCNC1=O	0.02	0.0
Compound_391	CCCc1oc(c(c1C)C(=O)O)CCC(=O)O	0.07	0.0
Compound_392	CCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C	0.64	1.0
Compound_393	CC[C@@H]([C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.02	0.0
Compound_394	O[C@@H]1C(=O)NCC[C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O	0.03	0.0
Compound_395	CN(CCSCc1cc(N)cc2c1[nH]c(N)nc2=O)C	0.01	0.0
Compound_396	OC(=O)C[C@@H]1CC[C@H](N1)C(=O)O	0.01	0.0
Compound_397	ONC(=O)c1ccc(cc1)N(S(=O)(=O)c1ccc(s1)c1ccccn1)C	0.82	1.0
Compound_398	N[C@H](C(=O)O)C[C@H]1CO1	0.01	0.0
Compound_399	O[C@H]1CO[C@@H](C[C@@H]1O)C(=O)O	0.13	0.0
Compound_400	O[C@@H]1C=CN(C(=O)N1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O	0.03	0.0
Compound_401	O[C@H]1C[C@H](O[C@H]([C@@H]1O)O)C(=O)O	0.15	0.0
Compound_402	O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(=O)O)C(=O)O	0.26	0.0
Compound_403	O[C@H]1O[C@@H]2CO[C@H]([C@H]1OS(=O)(=O)O)[C@H]2O	0.06	0.0
Compound_404	OC[C@@H]1C[C@H](O)[C@H]([C@H](O1)O)O	0.11	0.0
Compound_405	OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)O	0.16	0.0
Compound_406	O[C@@H]1C[C@@](O)(C=C([C@H]1O)F)C(=O)O	0.24	0.0
Compound_407	O[C@@H]1C=C[C@@](C[C@H]1O)(O)C(=O)O	0.29	0.0
Compound_408	OC[C@H]1ONC[C@H]([C@@H]1O)O	0.06	0.0
Compound_409	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O	0.33	0.0
Compound_410	OC[C@H]([C@H]1O[C@](O)(C[C@H]([C@H]1O)O)C(=O)O)O	0.08	0.0
Compound_411	OC(=O)CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2	0.02	0.0
Compound_412	OC(=O)CCCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2	0.02	0.0
Compound_413	C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N	0.26	0.0
Compound_414	SC[C@@H](C(=O)N[C@@H](C(=O)O)C(=C)C)NC(=O)CCC[C@@H](C(=O)O)N	0.03	0.0
Compound_415	O=C(NCCOC(=O)C)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O	0.03	0.0
Compound_416	CC(COc1cccc(c1O)c1[nH]c2c(n1)cc(c(c2)Cl)C(=N)N)C	0.05	0.0
Compound_417	CC(COc1cccc(c1O)c1[nH]c2c(n1)cc(c(c2)F)C(=N)N)C	0.01	0.0
Compound_418	CC([C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N)C	0.01	0.0
Compound_419	OC[C@H]1O[C@H](OC[C@@H](C(=O)O)N)[C@@H]([C@H]([C@H]1O)O)NC(=O)C	0.01	0.0
Compound_420	NC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O	0.02	0.0
Compound_421	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)O)O	0.01	0.0
Compound_422	OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)O)P(=O)(O)O)O)O	0.01	0.0
Compound_423	C=CC[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O	0.04	0.0
Compound_424	OC[C@H]1O[C@](NC(=O)C)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_425	CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=O)N[C@H]1CC[C@H](CNC1=O)O	0.03	0.0
Compound_426	COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.69	1.0
Compound_427	COCCN(c1c(=O)[nH]c(c(c1Cc1cccc(c1)C)CC)C)C	0.22	0.0
Compound_428	CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S	0.4	0.0
Compound_429	CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S	0.4	0.0
Compound_430	CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)OC)C(=O)NO	0.13	0.0
Compound_431	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2NC	0.03	0.0
Compound_432	Cc1cc(OCCNc2ccncc2)cc(c1)NS(=O)(=O)c1ccccc1	0.11	0.0
Compound_433	SCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C	0.02	0.0
Compound_434	ONC(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O	0.07	0.0
Compound_435	SCCNC(=O)c1cc2c([nH]1)ccc(c2)F	0.06	0.0
Compound_436	COc1ccc2c(c1)ncn2[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.04	0.0
Compound_437	SCCON[C@H](c1c[nH]c2c1cccc2)C(=O)O	0.03	0.0
Compound_438	SCCC(=O)N1CCc2c(C1)[nH]c1c2cccc1	0.02	0.0
Compound_439	C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCOc1ccc2c(c1)cccc2)O	0.01	0.0
Compound_440	C[C@H]1CCCC[C@@H]1Oc1cccc(c1O)c1[nH]c2c(n1)cc(c(c2)F)C(=N)N	0.02	0.0
Compound_441	COc1ccc(cc1C=Cc1cnc2c(c1C)c(N)nc(n2)N)OC	0.48	0.0
Compound_442	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1ccc(c2)C)COP(=O)(O)O	0.04	0.0
Compound_443	Fc1ccc(cc1)C1=CCN(CC1)CCCc1nc2c(C)cccc2c(=O)[nH]1	0.0	0.0
Compound_444	Nc1cc(F)c(cc1C(=O)Nc1nccs1)Sc1nccn1C	0.23	0.0
Compound_445	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O	0.23	0.0
Compound_446	CC[C@H]([C@@H](c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.07	0.0
Compound_447	CC[C@H](CCC(=O)O)N	0.05	0.0
Compound_448	CSCC[C@@H](C(c1ccccn1)(O)O)N	0.01	0.0
Compound_449	OC(=O)CCCCCC(=O)[C@@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.01	0.0
Compound_450	Nc1nc(ncc1C[n+]1csc(c1C)CCOP(=O)(O)O)C(F)(F)F	0.01	0.0
Compound_451	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cc(C)c(c2)C)COP(=O)(O)O	0.03	0.0
Compound_452	OC[C@H](CNc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)cc2)C)O	0.01	0.0
Compound_453	N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Oc1c(Cl)cccc1Cl	0.49	0.0
Compound_454	NC(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.07	0.0
Compound_455	OC[C@H]1O[C@H](Oc2ccc(cc2)N)[C@@H]([C@H]([C@H]1O)O)O	0.07	0.0
Compound_456	O=C1NC(=O)[C@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)Cc1ccccc1	0.3	0.0
Compound_457	NC(=N)c1ccc2c(c1)c(ccc2)Nc1ncccn1	0.02	0.0
Compound_458	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)OCCN1CCCCC1)c1ccccc1	0.2	0.0
Compound_459	N#C/C(=C/Nc1ccc(cc1)Nc1ccccc1)/c1n[nH]nn1	0.32	0.0
Compound_460	OC(=O)CCCn1c2ccccc2c2c1cccc2	0.03	0.0
Compound_461	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cccc2)COP(=O)(O)O	0.03	0.0
Compound_462	Nc1cc(CSc2ncc[nH]2)c2c(c1)c(=O)[nH]c(n2)N	0.11	0.0
Compound_463	NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2c(c1)ccc(c2)C(=N)N	0.05	0.0
Compound_464	FC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_465	O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCCN1	0.03	0.0
Compound_466	Nc1nc(OC[C@H]2CCC(=O)N2)c2c(n1)[nH]cn2	0.07	0.0
Compound_467	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cncc1N	0.01	0.0
Compound_468	CC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1O)CCC1=CC(=O)CC[C@H]31	0.17	0.0
Compound_469	CN(CCCNC(=O)c1cccc2c1nc1ccccc1c2N)C	0.02	0.0
Compound_470	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)C(=NCC2)C(C)C	0.12	0.0
Compound_471	COC(=O)[C@@H]1C[C@@H](O[C@H]1[C@@H](NC(=O)C)CC(C)C)C(=O)O	0.03	0.0
Compound_472	CC(c1cc(ccc1O)Sc1ccc(c(c1)C(C)C)O)C	0.9	1.0
Compound_473	O=C1CCC(N1C)(C)C	0.74	1.0
Compound_474	O[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.77	1.0
Compound_475	O=C1CCCCCCCCCCCOC(=O)[C@H]2N(C(=O)C(=O)C(CO1)(C)C)CCCC2	0.09	0.0
Compound_476	O[C@@H]1C[C@@]2(C([C@H]1CC2=O)(C)C)C	0.06	0.0
Compound_477	CC1=CC[C@@H](CC1)N(C)C	0.09	0.0
Compound_478	CCCCC(=O)OC[C@H](COP(=O)(O)O)OC=O	0.73	1.0
Compound_479	CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)N)O	0.03	0.0
Compound_480	CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.68	1.0
Compound_481	CCCCCC[P@@](=O)(OCC)O	0.96	1.0
Compound_482	CCCCCC[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O	0.39	0.0
Compound_483	CCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O	0.51	1.0
Compound_484	N#Cc1c[nH]c2c1c(=O)[nH]c(n2)N	0.07	0.0
Compound_485	OC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1[nH]cnc2=O	0.0	0.0
Compound_486	Nc1nc(=O)c2c([nH]1)ncc(n2)COP(=O)(O)O	0.02	0.0
Compound_487	Clc1ccc(cc1)c1n[nH]c(c1)C1CCNCC1	0.28	0.0
Compound_488	Clc1ccc(cc1)c1[nH]cnc1	0.93	1.0
Compound_489	O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)Nc1n[nH]c(c1)[C@@H]1CCCN1	0.01	0.0
Compound_490	OC[C@H](n1cnc(c1)C(=O)N)CCc1ccccc1	0.02	0.0
Compound_491	Nc1nc(N)c2c(n1)cccc2Sc1ccccc1	0.35	0.0
Compound_492	NCCc1cc(c2nc3c([nH]2)cc(cc3)C(=N)N)c(c(c1)c1ccccc1)O	0.07	0.0
Compound_493	Oc1c(cccc1c1ccccc1)c1[nH]c2c(n1)cc(c(c2)Cl)C(=N)N	0.27	0.0
Compound_494	OC[C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2	0.02	0.0
Compound_495	OCCSS[C@H](CCSCN)CCCCC(=O)O	0.58	1.0
Compound_496	C/C=C/C(=O)C(=O)O	0.43	0.0
Compound_497	O=CCN1C(=N[C@H](C1=O)CC1C=CC(=O)C=C1)CN	0.0	0.0
Compound_498	N[C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1	0.05	0.0
Compound_499	C[C@H](NC=O)CCCCC	0.52	1.0
Compound_500	CO/C=C/[C@@H](C(=O)O)N	0.01	0.0
Compound_501	CCSC(=Nc1ccccc1)N	0.48	0.0
Compound_502	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C	0.1	0.0
Compound_503	ONC(=O)C[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1	0.02	0.0
Compound_504	O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccccc1N(=O)=O	0.33	0.0
Compound_505	C[C@H](CCOCC[C@H](O)C)O	0.9	1.0
Compound_506	C[C@H](Cc1ccccc1)N	0.0	0.0
Compound_507	Oc1ccccc1c1nc2c([nH]1)ccc(c2)C(=N)N	0.04	0.0
Compound_508	CCC/C(=C/c1ccc(o1)c1cccc(c1)C(=O)O)/N(=O)=O	0.45	0.0
Compound_509	CO[C@@H]1O[C@@H]2CO[C@@](O[C@@H]2[C@@H]([C@H]1O)O)(C)C(=O)O	0.28	0.0
Compound_510	OC[C@H]1O[C@](C)(OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.03	0.0
Compound_511	O=C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.88	1.0
Compound_512	CC(=CCOc1cc(ccc1Cl)NC(=S)c1ccoc1C)C	0.86	1.0
Compound_513	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2C	0.01	0.0
Compound_514	N[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_515	OC(=O)[C@H]([C@@H](C(=O)N)O)N	0.01	0.0
Compound_516	O=C(Nc1cc2cccnc2c2c1cccn2)CSC[C@@H](C(=O)O)N	0.01	0.0
Compound_517	OC(=O)[C@H](C[C@@H]1C=C(NNc2ccccn2)C(=CC1=O)O)N	0.02	0.0
Compound_518	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)cnc1=O	0.01	0.0
Compound_519	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(cc1=O)N	0.03	0.0
Compound_520	OC(=O)c1ccc(c(c1N)O)Cl	0.46	0.0
Compound_521	OC(=O)[C@H](CC(=O)c1ccc(cc1N)Cl)N	0.01	0.0
Compound_522	NC(=S)N/N=C/c1ncccc1N	0.13	0.0
Compound_523	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)N(=O)=O	0.13	0.0
Compound_524	N[C@H](C(=O)O)Cc1cnc2c1ccc[nH]2	0.02	0.0
Compound_525	Clc1ccccc1c1nnc(s1)S(=O)(=O)N	0.12	0.0
Compound_526	O=C(NCC(=O)NCC(=O)O)CNC(=O)CSC(=O)c1ccccc1	0.03	0.0
Compound_527	OCCOCn1cc(Cc2cccc(c2)OCc2ccccc2)c(=O)[nH]c1=O	0.01	0.0
Compound_528	C1=NNc2c(C=C1)cccc2	0.12	0.0
Compound_529	N[C@@H](C(=O)O)C1Cc2c(C1)cccc2	0.02	0.0
Compound_530	O1CCc2c(C1)c1nc([nH]c1cn2)c1nocc1	0.04	0.0
Compound_531	OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1nc(N)[nH]c2=O)O	0.0	0.0
Compound_532	OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O	0.06	0.0
Compound_533	O=C1CN(CCN1Cc1cc2c([nH]1)ccnc2)S(=O)(=O)/C=C/c1ccc(s1)Cl	0.23	0.0
Compound_534	O[C@H]1[C@H](O)CC(=C[C@@H]1N)C(=O)O	0.02	0.0
Compound_535	SC[C@H](c1nc2c([nH]1)cncc2)Cc1ccccc1	0.17	0.0
Compound_536	O=C(N(c1ccccc1)c1ccccc1)NN=C(N)N	0.14	0.0
Compound_537	N#Cc1ccc(n1C)c1ccc2c(c1)C(C)(C)OC(=S)N2	0.45	0.0
Compound_538	O=C(Nc1ccc(cc1)CCN1(=O)CCCCC1)CCCC(=O)O	0.04	0.0
Compound_539	N[C@H](C(=O)O)CSCc1ccc(cc1)Br	0.08	0.0
Compound_540	OC(=O)Cc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1O	0.84	1.0
Compound_541	CCCCCC[P@](=O)(OC[C@H](Cc1ccccc1)C)O	0.85	1.0
Compound_542	CCCCCC[P@](=O)(OC[C@@H](Cc1ccccc1)C)O	0.85	1.0
Compound_543	OC(=C[C@H](C(=O)O)O)O	0.17	0.0
Compound_544	OSC[C@@H](CO)O	0.18	0.0
Compound_545	O=C(N[C@@H](C1=N[C@@H](C(=C)CS1)C(=O)O)C(=O)O)Cc1cccs1	0.01	0.0
Compound_546	CC(=O)SC[C@@H](C(=O)O)N	0.01	0.0
Compound_547	CCCCCC[C@@](c1ccc(cc1Cl)Cl)(Cn1cncc1)O	0.23	0.0
Compound_548	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C	0.03	0.0
Compound_549	O=CN(C[C@H](C(=O)O)CC(C)C)O	0.21	0.0
Compound_550	O=C([C@@H]1CCCCN1)NC(C)(C)C	0.01	0.0
Compound_551	CC[C@H]([C@H](c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.07	0.0
Compound_552	CC[C@@H](Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO	0.03	0.0
Compound_553	N/C=C/OP(=O)(O)O	0.12	0.0
Compound_554	OC(=O)[C@H](CCCCNC(C(=O)O)C(=O)O)N	0.01	0.0
Compound_555	O=C(C[C@@H](C(=O)O)N)OCC(=O)O	0.02	0.0
Compound_556	OC(=O)[C@H](CS[C@H]1NOC(=C1)[C@@H](C(=O)O)N)N	0.04	0.0
Compound_557	OC(=O)[C@H](CS[C@H]1NO[C@H](C1)[C@@H](C(=O)O)N)N	0.02	0.0
Compound_558	SC[C@@H](C(=O)N[C@@H](C(=O)O)C=C)NC(=O)CCC[C@@H](C(=O)O)N	0.05	0.0
Compound_559	CN(CCC=C(C)C)CCO[P@](=O)(OP(=O)(O)O)O	0.05	0.0
Compound_560	CC(C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1)NC(=O)C)C	0.18	0.0
Compound_561	N[C@H](C(=O)O)CO[P@](=O)(OC(C)C)O	0.02	0.0
Compound_562	OCCN(c1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1)C	0.02	0.0
Compound_563	CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(s1)S	0.08	0.0
Compound_564	CCCC[C@@H](C(CNC1CC1)(O)O)N	0.04	0.0
Compound_565	CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N	0.1	0.0
Compound_566	CCCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)C	0.01	0.0
Compound_567	CN(c1cccc2c1ccc(c2)S(=O)(=O)O)C	0.83	1.0
Compound_568	Oc1ccc(cc1)Cn1c2ccccc2c2c1CN(CC2)C(=O)c1ccc(cc1)O	0.03	0.0
Compound_569	CCCC[C@@H](C=O)N	0.16	0.0
Compound_570	CCOC(=O)c1ccc(cc1)OCCCCC1CCN(CC1)c1ccc(nn1)C	0.06	0.0
Compound_571	COc1ccc(cc1N1CC(=O)NS1(=O)=O)c1ccccc1	0.11	0.0
Compound_572	CCOC(=O)CO/N=C(\C1(CC1)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)/c1ccccn1	0.0	0.0
Compound_573	NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl	0.01	0.0
Compound_574	O[C@@H]1O[C@@H]2CO[C@](O[C@H]2[C@@H]([C@@H]1O)O)(C)C(=O)O	0.13	0.0
Compound_575	C[C@H](CNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1)O	0.07	0.0
Compound_576	O[C@@H]1C[C@H](CC[C@H]2[C@@H](C)C=CC3=CCC[C@@H]([C@H]23)O)OC(=O)C1	0.64	1.0
Compound_577	CCCCc1nc2c([nH]1)c(=O)[nH][nH]c2=O	0.01	0.0
Compound_578	O[C@@H]1Cn2ccnc2[C@@H]([C@H]1O)O	0.01	0.0
Compound_579	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_580	O=c1[nH]c(=O)c(c([nH]1)N(=O)=O)N	0.14	0.0
Compound_581	FC[C@H](C[C@@H](C(=O)O)N)C	0.01	0.0
Compound_582	OC[N+](CO)(CO)C	0.48	0.0
Compound_583	COC1=CC(=O)c2c(C1=O)c(COc1ccccc1)c(n2C)C	0.65	1.0
Compound_584	O=C(C[C@H](c1ccccc1)NC(=O)OCc1ccccc1)Nc1nnc(s1)S	0.03	0.0
Compound_585	O=C1CN(S(=O)(=O)N1)c1ccccc1	0.06	0.0
Compound_586	OCCNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1	0.01	0.0
Compound_587	OC[C@@H](CNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1)O	0.01	0.0
Compound_588	Oc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1	0.26	0.0
Compound_589	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1N=CN[C@H]2O	0.01	0.0
Compound_590	O=C1CO[C@H](CN1Cc1ccccc1)c1ccc2c(c1)CS(=O)(=O)N2C	0.17	0.0
Compound_591	CON=C(c1ccc(cc1)c1ccc(o1)c1ccc(cc1)/C(=N\OC)/N)N	0.08	0.0
Compound_592	OC[C@H]1O[C@@H](NC(=O)CCCCCNC(=O)OC)[C@@H]([C@H]([C@H]1O)O)O	0.01	0.0
Compound_593	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)O)O	0.18	0.0
Compound_594	CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1C(=O)O)O	0.18	0.0
Compound_595	Clc1ccc(cc1/C=N/OC(C)(C)C)NC(=S)c1ccoc1C	0.55	1.0
Compound_596	NCCCC(=O)N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)OC	0.01	0.0
Compound_597	O=C(N[C@H](C(=O)O)C)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.12	0.0
Compound_598	CC(=O)Nc1ccc(cc1)C[P@](=O)(O[C@H](c1ccccc1)C)O	0.62	1.0
Compound_599	O[C@H]1CC[C@@H]([C@H](O1)C)O	0.57	1.0
Compound_600	C[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1N)O)O	0.08	0.0
Compound_601	O[C@H]1CO[C@@](C1(O)O)(C)O	0.18	0.0
Compound_602	O=C(N[C@@H](C(=O)O)C)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.12	0.0
Compound_603	OC(=O)[C@H](OP(=O)(O)O)C	0.04	0.0
Compound_604	OC(=O)[C@@H](Cc1ccccc1O)C	0.84	1.0
Compound_605	C[C@H]1CCCC[C@@H]1Oc1cccc(c1O)c1[nH]c2c(c1)cc(c(c2)F)C(=N)N	0.02	0.0
Compound_606	CO[C@@H]1[C@H](O)O[C@H]([C@H]([C@H]1O)O)C	0.38	0.0
Compound_607	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C	0.26	0.0
Compound_608	O=N(=O)c1ccc(cc1)O[P@](=O)(O)C	0.95	1.0
Compound_609	C[C@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2C)O	0.02	0.0
Compound_610	F[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_611	Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)OCCO2	0.14	0.0
Compound_612	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1coc(n1)C	0.22	0.0
Compound_613	Cc1noc(c1)CCCOc1c(C)cc(cc1C)n1nnc(n1)C	0.58	1.0
Compound_614	OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C)O	0.17	0.0
Compound_615	OC(=O)CCC(=O)c1cc2[C@@H](C(C)C)[C@@H](C(c2cc1C)(C)C)C	0.08	0.0
Compound_616	O[C@H](C(=O)NNc1ccc(cc1)C)[C@@H](CC1CCCCC1)N	0.01	0.0
Compound_617	CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(cc1)C)C	0.02	0.0
Compound_618	Fc1cc(Cl)c(cc1c1nn(c(c1Br)C(F)(F)F)C)C(=O)O	0.87	1.0
Compound_619	OC[C@H]1O[C@H](C[C@@H]1O)c1cn(C)c(=O)[nH]c1=O	0.0	0.0
Compound_620	O[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)F	0.29	0.0
Compound_621	OC(=O)c1nonc1O	0.02	0.0
Compound_622	OC(=O)c1nsnc1O	0.02	0.0
Compound_623	OC(=O)c1conc1O	0.02	0.0
Compound_624	Oc1cc(O)c2c(c1)c(O)c(cc2O)O	0.99	1.0
Compound_625	OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_626	NC(=O)c1cccc(c1O)O	0.13	0.0
Compound_627	OCCCOc1ccc(cc1)N(=O)=O	0.76	1.0
Compound_628	OC(=O)Cc1ccc2c(c1O)C(=O)c1c(C2)cccc1O	0.8	1.0
Compound_629	OC(=O)CNC(=O)c1cccc(c1)O	0.03	0.0
Compound_630	OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O	0.11	0.0
Compound_631	Nc1nc(O)c2c(n1)nn(n2)c1cccc(c1)C(=O)O	0.04	0.0
Compound_632	Clc1ccc(cc1)CN(c1n[nH]nn1)Cc1ccc(cc1)Cl	0.7	1.0
Compound_633	NCc1ccc(cc1)NC(=O)C(=O)O	0.03	0.0
Compound_634	Fc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1N([C@H]2c2ccc(cc2)C(=N)N)CCC1	0.0	0.0
Compound_635	OCc1ccc(cc1)C(=N)N	0.15	0.0
Compound_636	O=C(Nc1ccc(cc1)N(=O)=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2	0.08	0.0
Compound_637	NC(=NS(=O)(=O)c1ccc(cc1)NC=C1C(=O)Nc2c1cccc2)N	0.06	0.0
Compound_638	O=C(NCCCCCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.09	0.0
Compound_639	O[C@H]1Cc2c([C@@H]1[C@H](C(=O)O)CCCCC(=N)N)cc(cc2)c1ccc(cc1)O	0.01	0.0
Compound_640	Clc1ccc(nc1)NC(P(=O)(O)O)P(=O)(O)O	0.02	0.0
Compound_641	C[C@H]([C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O	0.01	0.0
Compound_642	OC(=O)[C@H](Cc1cc(N)c(cc1O)O)N	0.07	0.0
Compound_643	OC(=O)[C@H](Cc1ccc2c(n1)c1ncccc1cc2)N	0.02	0.0
Compound_644	Oc1ccc(cc1)C1(OC(=O)c2c3c1ccc(c3ccc2)N(=O)=O)c1ccc(cc1)O	0.93	1.0
Compound_645	O=C(c1ccccc1S)Nc1ccc(cc1)S(=O)(=O)N	0.08	0.0
Compound_646	n1ccc(cc1)c1[nH]nc2c1Cc1c2cccc1	0.15	0.0
Compound_647	OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_648	O=C(Nc1ccccc1)COc1ccc(cc1C(=O)c1ccccc1)Cl	0.57	1.0
Compound_649	O=c1[nH]c(=O)c2c(n1CCCCN1CCC(=CC1)c1ccccc1)cccc2F	0.0	0.0
Compound_650	O=C(N[C@H](CCc1ccccc1)CCC(=O)O)CCCCCCc1ccccc1	0.03	0.0
Compound_651	OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O	0.05	0.0
Compound_652	S[C@H](C(=O)NCC(=O)N1[C@@H](CC[C@@H]1c1ccccc1)C(=O)O)Cc1ccccc1	0.0	0.0
Compound_653	Oc1ccc(cc1)CC(=O)Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O	0.02	0.0
Compound_654	NOC(=O)Nc1ccccc1	0.56	1.0
Compound_655	NC(=N)c1ccc2c(c1)ccc(c2)[C@@H]1C[C@H]1c1ccccc1	0.06	0.0
Compound_656	O=C([C@@]1(N)[C@@H]2CC[C@H]([C@H]1c1ccccc1)C2)c1ccccc1	0.03	0.0
Compound_657	O=C(N[C@H](c1ccccc1)C(=O)O)CCC(=O)O	0.01	0.0
Compound_658	OC(=O)CCCNC(=O)c1ccc(cc1)[C@H]1CC[C@@H](C[C@@H]1O)c1ccccc1	0.03	0.0
Compound_659	Ic1cccc(c1)CNc1c2CCCCc2nc2c1cccc2	0.14	0.0
Compound_660	Fc1nc(Cl)c2c(n1)nc[nH]2	0.37	0.0
Compound_661	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(F)nc2N	0.01	0.0
Compound_662	NC(=N)n1cncn1	0.36	0.0
Compound_663	CCC(NC(=O)C[C@H](C(C)(C)C)C(=O)N)CC	0.07	0.0
Compound_664	CCCC[C@H]1CC[S@@](=O)C1	0.83	1.0
Compound_665	CCOP(=O)(OCC)OC[C@@H](C(=O)O)N	0.06	0.0
Compound_666	CC(C[C@@H](C(=O)N[C@H](C#N)COCc1ccccc1)NC(=O)N1CCOCC1)C	0.02	0.0
Compound_667	OCCCCCCCCNCO	0.94	1.0
Compound_668	OC(=O)[C@H](c1ccc(cc1)O)N	0.04	0.0
Compound_669	O=C(NC1CCCCC1)NCC(=O)O	0.03	0.0
Compound_670	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1C)Cl	0.12	0.0
Compound_671	O=C[C@@H]([C@@H](C(=O)NO)O)CC(C)C	0.41	0.0
Compound_672	COC(=O)[C@H](N(C(=O)C)O)CC(C)C	0.88	1.0
Compound_673	ONC(=O)[C@@H](Cc1ccc(cc1)I)N	0.06	0.0
Compound_674	C=CCn1nc(c2c1c(ccc2)C(F)(F)F)c1ccc(cc1O)O	0.11	0.0
Compound_675	COc1ccc(cc1OC1CCCC1)[C@H]1CNC(=O)[C@@H](C1)Cc1cccc(c1)C	0.04	0.0
Compound_676	COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CCC1	0.36	0.0
Compound_677	COc1ccc(c(c1)C)N1CCc2c1nc(C)cc2n1ccc(n1)N1CCNC1=O	0.02	0.0
Compound_678	N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)N	0.0	0.0
Compound_679	CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO	0.29	0.0
Compound_680	ONC(=O)c1ccc(cc1)OCCNC(=O)c1oc2c(c1CN(C)C)cccc2	0.01	0.0
Compound_681	CCCCC1=NC2(C(=O)N1Cc1ccc(c(c1)COCC)c1ccccc1S(=O)(=O)Nc1noc(c1C)C)CCCC2	0.01	0.0
Compound_682	Fc1ccc(cc1)n1c(C)nc(c1C)C#Cc1ccnc(c1)Cl	0.03	0.0
Compound_683	F[C@@H]1CN(CC[C@@H]1CNc1ncccn1)C(=O)OCc1ccc(cc1)C	0.13	0.0
Compound_684	CO/N=C(\c1ccc(cc1)CNC(=O)[C@@H]1CCN1C(=O)[C@@H](c1cc(Cl)cc(c1)OC(F)F)O)/N	0.01	0.0
Compound_685	CCc1cc(ccc1CN1CC(C1)C(=O)O)/C(=N/OCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)/C	0.02	0.0
Compound_686	OC(=O)Cc1c(nc(nc1N(C)C)Cc1ccc(cc1)NC(=O)c1ccc(cc1)C(F)(F)F)N(C)C	0.02	0.0
Compound_687	COc1cccc(c1)Nc1c(cnc2c1cc(cc2C)S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C(=O)N	0.23	0.0
Compound_688	O=C(Nc1cn2c(c1C)c(ncn2)Nc1ccc2c(c1)cnn2Cc1cccc(c1)F)OC[C@@H]1COCCN1	0.01	0.0
Compound_689	COc1ccc(cc1)NCCNC(=O)[C@@H](Nc1nc2c(o1)cccc2)CC1CCCCC1	0.02	0.0
Compound_690	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C	0.13	0.0
Compound_691	OCC(=O)N1CCC(CC1)c1n[nH]c(c1c1ccncn1)c1ccc(cc1)Cl	0.11	0.0
Compound_692	CCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NOC	0.02	0.0
Compound_693	CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(n1)C)C1Cc2c(C1)cccc2)C	0.02	0.0
Compound_694	Oc1cccc(c1)c1nc2nc(N)nc(c2nc1c1cccc(c1)O)N	0.32	0.0
Compound_695	CO[C@@H](C(=O)N1Cc2c(C1)[nH]nc2NC(=O)c1ccc(cc1)N1CCN(CC1)C)c1ccccc1	0.0	0.0
Compound_696	CCNCc1cncc(c1C)c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cc(cc2F)F	0.45	0.0
Compound_697	Fc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1	0.58	1.0
Compound_698	OC(=O)C[C@H](c1ccccc1)NC(=O)c1scc(c1)c1ccc(cc1)c1ccncc1	0.02	0.0
Compound_699	Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)(C)C	0.54	1.0
Compound_700	N#CCOC(=O)[C@@]1(OC(=O)C2C(C2(C)C)(C)C)[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)F)F	0.13	0.0
Compound_701	Clc1ccc(cc1)CO[C@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc2c1ccnc2	0.02	0.0
Compound_702	COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)NC(=O)C(O3)(C)C)F)cc(c1OC)OC	0.03	0.0
Compound_703	OC(=O)NCCCC[C@@H](C(=O)O)N	0.04	0.0
Compound_704	OCC[C@@H]([C@@H](COP(=O)(O)O)O)O	0.08	0.0
Compound_705	O=CC(=C)CCP(=O)(O)O	0.1	0.0
Compound_706	C=C1C=NC(=NC1=N)C(F)(F)F	0.15	0.0
Compound_707	C=CCCNC1=NN=C(CS1)c1ccc(cc1)Cl	0.23	0.0
Compound_708	CC(=O)CSC[C@@H](C(=O)O)N	0.02	0.0
Compound_709	C[C@H](CCCC(C)C)CCC[C@H](C[C@H](P(=O)(O)O)O)C	0.19	0.0
Compound_710	O=Cc1c(cccc1Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C	0.66	1.0
Compound_711	CC1=NC(=N)C(=C)C=N1	0.16	0.0
Compound_712	CCCC(=O)SC[C@@H](C(=O)O)N	0.06	0.0
Compound_713	CCCCC[C@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.74	1.0
Compound_714	CCCCC[C@@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.74	1.0
Compound_715	C[C@H](C=O)Cc1csc(n1)N	0.49	0.0
Compound_716	Cc1ccccc1c1nnc(n1N)S	0.66	1.0
Compound_717	O=C1CCc2c(N1)ncc(c2)/C=C/C(=O)N(Cc1cn(c2c1cccc2)C)C	0.01	0.0
Compound_718	BrCCOC(=O)Cc1ccc(cc1C=O)N	0.3	0.0
Compound_719	OC(=O)O	0.57	1.0
Compound_720	CCCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.56	1.0
Compound_721	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.25	0.0
Compound_722	CCCCCCCCC=CCCCCCCCCCC(=O)O	0.6	1.0
Compound_723	CSSC[C@@H](C(=O)O)N	0.01	0.0
Compound_724	C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O	0.12	0.0
Compound_725	CN(CC=C(c1cccnc1)c1ccc(cc1)Br)C	0.16	0.0
Compound_726	CN(Cc1cccc2c1cccc2)CC=Cc1ccccc1	0.01	0.0
Compound_727	CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C	0.02	0.0
Compound_728	CCCCCCCCCCCCCC=C[C@H]([C@H](CO)N)O	0.3	0.0
Compound_729	O[C@@H](c1ccc(cc1)O)C#N	0.97	1.0
Compound_730	CN1CCc2c(C1)c1cc(C)ccc1n2CCc1ccc(nc1)C	0.01	0.0
Compound_731	COc1cc(/C=C/C(O)O)cc(c1O)O	0.88	1.0
Compound_732	CCO[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	0.8	1.0
Compound_733	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O	0.32	0.0
Compound_734	COc1cc(cc(c1OC)OC)C(=O)C(=O)N([C@H](C(=O)N(C(CCc1ccncc1)CCc1ccncc1)Cc1ccccc1)Cc1ccc(cc1)Cl)C	0.24	0.0
Compound_735	O[C@@H]([C@@H]([C@@H](COS(=O)(=O)C)O)O)[C@@H](COS(=O)(=O)C)O	0.31	0.0
Compound_736	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCC[N+](CC)(CC)C	0.09	0.0
Compound_737	CCCCCCCCCCCCCCCCCCO[P@@](=O)(OC1CC[N+](CC1)(C)C)O	0.39	0.0
Compound_738	CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O	0.24	0.0
Compound_739	CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O	0.14	0.0
Compound_740	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)sc2c1[nH]c(N)nc2=O	0.01	0.0
Compound_741	CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.11	0.0
Compound_742	O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O	0.01	0.0
Compound_743	Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.01	0.0
Compound_744	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N	0.01	0.0
Compound_745	OC[C@H]([C@H]([C@@H]1O[C@](C[C@@H]([C@H]1NC(=O)C)O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)C(=O)O)O)O	0.0	0.0
Compound_746	C/C(=C\CO[P@](=O)(OP(=O)(O)O)O)/CCC=C(C)C	0.09	0.0
Compound_747	OC[C@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.0	0.0
Compound_748	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.0	0.0
Compound_749	O[C@@H]1[C@H](O[P@](=O)(OP(=O)(O)O)O)[C@H](O[C@H]1n1cnc2c1nc(N)nc2O)CO[P@](=O)(OP(=O)(O)O)O	0.01	0.0
Compound_750	O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.02	0.0
Compound_751	CCCCCCCC/C=C/CCCCCCCC(=O)O	0.6	1.0
Compound_752	SC[C@@H](C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS)NC(=O)CC[C@@H](C(=O)O)N	0.02	0.0
Compound_753	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.0	0.0
Compound_754	O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@@](=O)(O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_755	CCCCC[C@@H](/C=C/[C@H]1[C@@H]2OO[C@H]([C@@H]1CC=CCCCC(=O)O)C2)OO	0.14	0.0
Compound_756	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.02	0.0
Compound_757	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.25	0.0
Compound_758	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.01	0.0
Compound_759	Cl[C@@H](C(F)(F)F)Br	0.98	1.0
Compound_760	CCCCCCCN(CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O)CC	0.04	0.0
Compound_761	CC(=CC=CC=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)C)C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C	0.42	0.0
Compound_762	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	0.07	0.0
Compound_763	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.06	0.0
Compound_764	ClCCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccccc1	0.04	0.0
Compound_765	O=C[C@H](CC1CC1)C	0.95	1.0
Compound_766	N[C@H]([C@@H](O)C)Cc1ccccc1	0.03	0.0
Compound_767	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.03	0.0
Compound_768	OC(=O)[C@H](c1ccc(c(c1)Cl)O)N	0.55	1.0
Compound_769	OC(=O)[C@H]([C@H](c1c[nH]c2c1cccc2)O)N	0.02	0.0
Compound_770	OC[C@@]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O)(O)C	0.01	0.0
Compound_771	OC[C@@]([C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O)(OP(=O)(O)O)C	0.01	0.0
Compound_772	OC[C@]1(C)O[P@](=O)(O)O[P@](=O)(OC[C@H]1O)O	0.1	0.0
Compound_773	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@H](CS(=O)(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	0.03	0.0
Compound_774	CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	0.05	0.0
Compound_775	OC(=O)CCCCC[C@H](C1=C(C)C(=O)C(=C(C1=O)C)C)c1ccccc1	0.15	0.0
Compound_776	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)CO[P@](=O)(OC[C@@H](CO)O)O	0.53	1.0
Compound_777	CN[C@@H](Cc1ccccc1)C	0.0	0.0
Compound_778	CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCO2)C(=O)O	0.12	0.0
Compound_779	CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C	0.08	0.0
Compound_780	O=C(NCCSC(=O)CCC(=O)O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.01	0.0
Compound_781	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	0.0	0.0
Compound_782	OC[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O	0.01	0.0
Compound_783	C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)O	0.01	0.0
Compound_784	O=C(NCCSC(=O)[C@@H](C(=O)O)C)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.01	0.0
Compound_785	O=C(NCCSC(=O)C(=C)C)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.01	0.0
Compound_786	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.02	0.0
Compound_787	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C	0.07	0.0
Compound_788	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O	0.43	0.0
Compound_789	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O	0.53	1.0
Compound_790	O=C1Nc2c(/C/1=C/Nc1ccc3c(c1)CS(=O)(=O)C3)cc(cc2)c1ocnc1	0.02	0.0
Compound_791	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2O	0.05	0.0
Compound_792	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@H]1CNc2c(C1)c(O)nc(n2)N	0.0	0.0
Compound_793	Nc1ccc2c(c1)c(=O)[nH][nH]c2=O	0.19	0.0
Compound_794	Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)C	0.11	0.0
Compound_795	COc1cc(ccc1OC)c1nn(c2c1c(N)ncn2)C1CCC1	0.08	0.0
Compound_796	COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC	0.02	0.0
Compound_797	O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)Nc1ncccc1c1ccncn1)C	0.05	0.0
Compound_798	CCCCC[C@@H](C=C[C@H]1[C@H](O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O	0.29	0.0
Compound_799	O[C@H]1C[C@H](O)C(=C)/C(=C/C=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1	0.06	0.0
Compound_800	Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O	0.93	1.0
Compound_801	Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)N1CCOCC1	0.03	0.0
Compound_802	C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)nc([nH]2)N	0.0	0.0
Compound_803	O=C(c1cccnc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C	0.19	0.0
Compound_804	COc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=N)N)O	0.02	0.0
Compound_805	Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)C(C)(C)C	0.43	0.0
Compound_806	Clc1cc(Cl)c2c(c1)nc(cc2O)C(=O)O	0.84	1.0
Compound_807	CCCCCCCC(=O)OC[C@H](CO)O	0.58	1.0
Compound_808	CCCCCCCCCCCCCCCC(=O)NCC(=O)O	0.13	0.0
Compound_809	N[C@H]1CCc2c([C@@H]1O)cccc2	0.02	0.0
Compound_810	CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)OC	0.62	1.0
Compound_811	O=C(NC1CCCCC1)NCCCC(=O)O	0.11	0.0
Compound_812	CCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)C)CO)O	0.21	0.0
Compound_813	CN(c1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br)C	0.05	0.0
Compound_814	CCC=CCC=CCC=CCC=CC=C[C@@H](CCCC(=O)O)O	0.12	0.0
Compound_815	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@](=O)(OCC[N+](C)(C)C)O	0.33	0.0
Compound_816	CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(OCC[N+](C)(C)C)O)O	0.37	0.0
Compound_817	Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)N)C	0.07	0.0
Compound_818	NCCNC(=O)Nc1c[n+](n(c1N)C)CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)C(=NOC(C(=O)O)(C)C)c1nsc(n1)N	0.01	0.0
Compound_819	COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O	0.14	0.0
Compound_820	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N	0.0	0.0
Compound_821	O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N	0.0	0.0
Compound_822	COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1	0.01	0.0
Compound_823	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	0.03	0.0
Compound_824	Clc1ccc(cc1)C(=O)N[C@H](C(=O)O)Cc1cc(=O)[nH]c2c1cccc2	0.01	0.0
Compound_825	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2)C)C)(C)OC/C=C/c1cnc2c(c1)cccc2	0.04	0.0
Compound_826	Brc1cccc(c1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O	0.07	0.0
Compound_827	Nc1nc(O)c2c(n1)[nH]cc2CCc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCc1[nH]nnn1	0.01	0.0
Compound_828	Brc1[nH]c(=O)c2c(n1)[nH]cn2	0.03	0.0
Compound_829	CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c1c2cccc1	0.01	0.0
Compound_830	CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c(n2)C	0.01	0.0
Compound_831	CNS(=O)(=O)c1ccc(cc1)NC=C1C(=O)Nc2c1cccc2	0.06	0.0
Compound_832	CNS(=O)(=O)Cc1ccc(cc1)NN=C1C(=O)Nc2c1c1scnc1cc2	0.19	0.0
Compound_833	O=C1Nc2c(/C/1=C/Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)cccc2	0.01	0.0
Compound_834	Nc1ncccc1NCc1cccc(c1)c1cccnc1	0.12	0.0
Compound_835	Nc1ncccc1NCc1ccccc1	0.08	0.0
Compound_836	CN(C(=O)CCN1Cc2cc(ccc2N=C1N)C(=O)c1ccccc1)C1CCCCC1	0.01	0.0
Compound_837	OC(=O)/C(=C/c1ccc(cc1)Oc1ccccc1Br)/NC(=O)c1ccccc1	0.66	1.0
Compound_838	CC(C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(=O)O)O)C	0.02	0.0
Compound_839	O=c1[nH]c(=O)n(cc1C)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O	0.01	0.0
Compound_840	O=C(O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)CCC(=O)O	0.03	0.0
Compound_841	Nc1cccc(n1)CCc1ccc2c(c1)[nH]cc2	0.55	1.0
Compound_842	COc1cccc(c1)c1cccc(c1)CCc1cccc(n1)N	0.44	0.0
Compound_843	COc1cncc(c1)c1cccc(c1)CNc1cccnc1N	0.17	0.0
Compound_844	Nc1ncccc1NCc1cccc(c1)c1ccc2c(c1)[nH]cc2	0.29	0.0
Compound_845	OC(=O)CN1C(=O)c2c(S1(=O)=O)c(cc1c2cccc1)C(=O)O	0.04	0.0
Compound_846	OC(=O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(C2=O)CC(=O)O	0.03	0.0
Compound_847	COc1cccc(c1)c1cccc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C	0.03	0.0
Compound_848	COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=N1)N)C	0.02	0.0
Compound_849	COc1cccc(c1)c1nc2c([nH]1)cccc2C(=O)N	0.1	0.0
Compound_850	CC(=CCCC(=O)OCC=C(CCC=C(C)C)C)CCC=C(CCC=C(C)C)C	0.66	1.0
Compound_851	COc1cc(C=Cc2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC	0.02	0.0
Compound_852	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)N(=O)=O	0.11	0.0
Compound_853	CN(c1ccc2c(c1)nn(c2C)C)c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N)C	0.03	0.0
Compound_854	FC(c1ccc(cc1)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F	0.01	0.0
Compound_855	NCCCN([C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C	0.01	0.0
Compound_856	CSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2N	0.01	0.0
Compound_857	Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)c1ccc2c(c1)[nH]cc2	0.32	0.0
Compound_858	N#CN/C(=N\c1cccc(c1)C(=CCCCC(=O)O)c1cccnc1)/NC(C)(C)C	0.03	0.0
Compound_859	O=Cc1cnc2n1CCc1c(C2=C2CCN(CC2)C)cccc1	0.0	0.0
Compound_860	COC(=O)Nc1[nH]c2c(n1)ccc(c2)Sc1ccc(cc1)NC(=O)[C@@H](N)C	0.13	0.0
Compound_861	Cc1cccc(c1)/C=N/Nc1nc(OCCc2ccccn2)nc(c1)N1CCOCC1	0.04	0.0
Compound_862	CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(=O)N	0.12	0.0
Compound_863	NCCCC(=O)Nc1ccc(cc1)OCc1ccccc1	0.07	0.0
Compound_864	NCC(=O)Nc1ccc(cc1)OCc1ccccc1	0.07	0.0
Compound_865	COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1cccnc1)S(=O)(=O)NCC1CC1	0.01	0.0
Compound_866	OC(=O)[C@H]([C@@H](C(=O)O)Cc1ccccc1)Cc1ccc2c(c1)OCO2	0.88	1.0
Compound_867	C[C@@H](C(=O)O)NC(=O)[C@@H](C[P@](=O)([C@@H](N)C)O)Cc1ccc(cc1)c1ccccc1	0.04	0.0
Compound_868	OC(=O)COc1cc(F)ccc1C(=O)NCc1sc2c(n1)c(F)c(cc2F)F	0.01	0.0
Compound_869	NCc1cccc(c1)C1CCN(CC1)C(=O)c1cncc(c1)CCc1ccccc1	0.07	0.0
Compound_870	CCCn1c(nc(c1c1ccnc(n1)NC1CC1)c1ccc(c(c1)Cl)Cl)C1CCN(CC1)C	0.05	0.0
Compound_871	OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1	0.01	0.0
Compound_872	OC[C@H]1O[C@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@H]([C@H]([C@@H]1O)O)O	0.1	0.0
Compound_873	OC(=O)CCCCCn1c(cc2c1ccc(c2)OCc1c(Cl)cccc1Cl)C(=O)O	0.19	0.0
Compound_874	OC(=O)CC1=C(C)C(=Cc2ccc(cc2)S(=O)(=O)C)c2c1cc(F)cc2	0.29	0.0
Compound_875	SC[C@H]([C@H](CS)O)O	0.46	0.0
Compound_876	Nc1ccc2c(c1)c(N)nc(n2)N	0.85	1.0
Compound_877	Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CCC2)O	0.89	1.0
Compound_878	Oc1c(cccc1c1nc2c([nH]1)cc(cc2)C(=N)N)OC1CCCC1	0.04	0.0
Compound_879	COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C	0.02	0.0
Compound_880	Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F	0.02	0.0
Compound_881	Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1C(=O)O)Oc1ncccn1	0.03	0.0
Compound_882	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)cc[nH]2	0.14	0.0
Compound_883	N[C@H](C(=O)O)CC1CCCCC1	0.03	0.0
Compound_884	CC(=O)/C=C/c1cn(c2c1cccc2)C	0.8	1.0
Compound_885	OC(=O)CCc1c(C)[nH]c(c1C)/C=C\1/C(=O)Nc2c1cccc2	0.06	0.0
Compound_886	O=C1Nc2c(/C/1=C\1/Nc3c(C1=O)cccc3)cc(cc2)S(=O)(=O)O	0.2	0.0
Compound_887	CCCC[S@](=O)(=N)CC[C@@H](C(=O)O)N	0.07	0.0
Compound_888	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COS(=O)(=O)N	0.2	0.0
Compound_889	O=C1Nc2c(C1=Cc1[nH]c(cc1C)C)cccc2	0.69	1.0
Compound_890	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1	0.01	0.0
Compound_891	CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC	0.07	0.0
Compound_892	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O	0.0	0.0
Compound_893	NC(=O)NCCC[C@@H](C(=O)O)NC(=O)C	0.03	0.0
Compound_894	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O	0.02	0.0
Compound_895	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C\CCCC(=O)O)/O2)O	0.21	0.0
Compound_896	SCC/N=C(/CC/N=C(/[C@@H](C(COP(=O)(O)O)(C)C)O)\O)\O	0.12	0.0
Compound_897	O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1	0.06	0.0
Compound_898	S=C1NC(=O)C(C(=O)N1)Cc1ccc(o1)c1ccccc1C(F)(F)F	0.06	0.0
Compound_899	COc1c(OC)ccc2c1[C@]13CCN([C@@H](C2)[C@]3(O)CC[C@H](C1)O)C	0.02	0.0
Compound_900	O=Cc1c(COP(=O)(O)O)c[n+](c(c1O)C)C	0.01	0.0
Compound_901	O=C1NN=C([C@@H](C1)C)c1ccc(cc1)NC1=C(Cc2cccc(c2)I)C(=O)CCC1	0.02	0.0
Compound_902	Cc1ccc(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.01	0.0
Compound_903	CCCO[P@](=O)(OP(=O)(O)O)O	0.36	0.0
Compound_904	Cc1nc(C)c(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.01	0.0
Compound_905	CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(cc1)C	0.03	0.0
Compound_906	COC(=O)[C@H](Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C	0.04	0.0
Compound_907	COC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N	0.04	0.0
Compound_908	CCO[P@](=O)(OP(=O)(O)O)O	0.28	0.0
Compound_909	O=CC(=O)/C=C/[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C	0.09	0.0
Compound_910	OC(=O)CC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.01	0.0
Compound_911	OC(=O)CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.01	0.0
Compound_912	NCC[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)NN(=O)=O)N	0.34	0.0
Compound_913	COc1c(F)c(F)c(c(c1F)F)C(=O)N	0.42	0.0
Compound_914	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1[C@@H](O)c2ccccc2c2c1cccc2)CC[C@@H](C(=O)O)N	0.05	0.0
Compound_915	C[C@@H]1C[C@H](O)[C@H]([C@H](O1)O)O	0.63	1.0
Compound_916	OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1	0.02	0.0
Compound_917	OC(=O)[C@H](Cc1cncn1P(=O)(O)O)N	0.02	0.0
Compound_918	Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O	0.02	0.0
Compound_919	O=Cc1ccccc1OP(=O)(O)O	0.14	0.0
Compound_920	c1nc2c([nH]1)c1nccn1cn2	0.08	0.0
Compound_921	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_922	N[C@H](C(=O)O)COS(=O)(=O)Cc1ccccc1	0.03	0.0
Compound_923	n1ccc(cc1)c1cc(nnc1c1ccc2c(c1)cccc2)N1CCN[C@H](C1)Cc1ccccc1	0.03	0.0
Compound_924	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O	0.01	0.0
Compound_925	O=C1[C@@H](CCCC[C@H]1Cc1ccc(cc1)C(=N)N)Cc1ccc(cc1)C(=N)N	0.03	0.0
Compound_926	Clc1ccc2c(c1)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c1cc2c([nH]1)ccc(c2)Cl	0.03	0.0
Compound_927	CC(=CCCN([C@@H]1CCC(=CC1)C)C)C	0.12	0.0
Compound_928	COc1cc(cc(c1OC)OC)N(Cc1cnc2c(c1C)c(N)nc(n2)N)C	0.07	0.0
Compound_929	OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)CCc1ccccc1	0.01	0.0
Compound_930	CCCCCC[C@H](NC=O)C	0.79	1.0
Compound_931	OC[C@H]([C@@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCCOP(=O)(O)O)O)O)O	0.0	0.0
Compound_932	CCNc1nc(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)nc(n1)NC(C)C	0.09	0.0
Compound_933	OC(=O)[C@H]([C@@H](C(=O)O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2	0.87	1.0
Compound_934	Oc1ccc(c2c1c(=O)c1c(o2)cccc1O)N(=O)=O	0.2	0.0
Compound_935	Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O	0.01	0.0
Compound_936	Fc1ccc(cc1)c1c(c2ccncc2)n(c2c1nccc2)O	0.82	1.0
Compound_937	O=c1[nH]c(=O)n(cc1C)[C@@H]1C[C@H]2[C@@H](O1)CO[C@](O2)(c1ccccc1)P(=O)(O)O	0.0	0.0
Compound_938	OC1=Nc2c(NC1(C)C)nc([nH]c2=O)N	0.03	0.0
Compound_939	OC[C@H]([C@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCOP(=O)(O)O)O)O)O	0.0	0.0
Compound_940	OC(=O)C[C@@H](C(=O)N)NC(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)Cc1ccccc1	0.0	0.0
Compound_941	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(I)c(nc1=O)O	0.01	0.0
Compound_942	OC(=O)/C(=N\Cc1c(cnc(c1O)C)COP(=O)(O)O)/C=C/CP(=O)(O)O	0.05	0.0
Compound_943	C=CCN(CCCCCCOc1ccc2c(c1)occ2c1ccc(cc1)Br)C	0.23	0.0
Compound_944	OC(=O)[C@H](CCCCN[C@@H](C(=O)O)C)N	0.01	0.0
Compound_945	OC[C@H]1N/C(=N/O)/[C@@H]([C@H]([C@@H]1O)O)O	0.02	0.0
Compound_946	CCCn1c(nc(c1c1ccnc(n1)NC1CCCCC1)c1ccc(c(c1)Cl)Cl)C1CCNCC1	0.07	0.0
Compound_947	COc1ccc(cc1)Oc1cccc2c1c(N)nc(n2)N	0.78	1.0
Compound_948	CN(CCCOc1cc(=O)sc2c1cccc2)C	0.36	0.0
Compound_949	BrC[C@](CCO[P@](=O)(OP(=O)(O)O)O)(O)C	0.39	0.0
Compound_950	O=CCN1C(=O)C(=N[C@]1(O)[C@H]([C@H](O)C)N)CC(C)C	0.02	0.0
Compound_951	Clc1cnc(nc1c1ccc(cc1)C(N)(C)C)Nc1ccc(cc1)CCN1CCOCC1	0.07	0.0
Compound_952	O=C/C=C(/Nc1cc(C[C@@H](C(=O)O)N)c(cc1O)O)\COc1ccc2c(c1)cccc2	0.11	0.0
Compound_953	OC(=O)C(=COP(=O)=O)c1ccccc1	0.09	0.0
Compound_954	Oc1cc(O)c2c(c1)C(=O)C(=CC2=O)O	0.91	1.0
Compound_955	O=C/C=C(\Nc1cc(C[C@@H](C(=O)O)N)c(cc1O)O)/COc1ccc(cc1)C	0.04	0.0
Compound_956	CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_957	ONC(=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C	0.09	0.0
Compound_958	O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(OP(=O)(O)O)O	0.02	0.0
Compound_959	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@@H](N1CCCC1)C	0.13	0.0
Compound_960	CCCC[C@@H](C(=O)O)CN(C=O)O	0.09	0.0
Compound_961	O=C(c1ccccc1)Nc1[nH]nc(c1)C1CC1	0.08	0.0
Compound_962	OC[C@H]1O[C@H](O)[C@@H](C[C@@H]1O)N	0.03	0.0
Compound_963	SC[C@H](C(=O)N=C(c1ccc(s1)Cn1cnnn1)C(=O)O)CCc1ccccc1	0.02	0.0
Compound_964	CCCCCO[P@](=O)(OP(=O)(O)O)O	0.42	0.0
Compound_965	NC(=N)NCCC[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)C)CCc1ccccc1	0.02	0.0
Compound_966	BrCC(=O)NCCC(=O)N[C@H](C(=O)NCCc1ccc(cc1)NC(=O)C(=O)O)CO	0.03	0.0
Compound_967	OCN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)C=Nc2c1c(=O)[nH]c(n2)N	0.0	0.0
Compound_968	Cc1ncc(c(c1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.01	0.0
Compound_969	OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)NCc1ccccc1	0.01	0.0
Compound_970	Fc1ccc(c(c1)F)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)N1CCNCC1	0.0	0.0
Compound_971	NCC[C@@H]([C@H](CCC(=O)O)CN)CC(=O)O	0.02	0.0
Compound_972	Brc1ccc(cc1)[C@H](NC(=O)c1cc(F)ccc1O)C	0.35	0.0
Compound_973	NCc1nnc2c(c1/N=C/C=C(c1ccccc1)c1ccccc1)cccc2	0.08	0.0
Compound_974	O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O	0.02	0.0
Compound_975	NC[C@H](C(=O)O)CO	0.04	0.0
Compound_976	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cnc(n2)O)COP(=O)(O)O	0.01	0.0
Compound_977	OC(C[C@@H]1CC(=O)[C@H](C1(C)C)C)O	0.36	0.0
Compound_978	O=CN(CCCP(=O)(O)O)O	0.06	0.0
Compound_979	NCc1ccc(cc1)CNCCC(=O)O	0.01	0.0
Compound_980	Clc1cc(Nc2ccc(cc2)S(=O)(=O)C)n2c(n1)ccn2	0.85	1.0
Compound_981	CSC(=NCCCCCCCCCCCCCC/N=C(/SC)\N)N	0.46	0.0
Compound_982	OC[C@]1(F)O[C@@H](F)[C@H]([C@H]([C@@H]1O)O)O	0.17	0.0
Compound_983	O=C(N1CCCCC1)CSc1nc(cc(=O)[nH]1)C(F)(F)F	0.02	0.0
Compound_984	Cc1ccc(cc1)Cn1cnc(c1)c1cccs1	0.45	0.0
Compound_985	CN(c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(C2)CC(C1)C3)C	0.02	0.0
Compound_986	COc1ccc2c(c1c1cnn(c1)S(=O)(=O)C)cc(cc2)C(=N)N	0.29	0.0
Compound_987	OC(=O)Cn1c(nc(c1O)C)[C@@H](N)C	0.01	0.0
Compound_988	O=Cc1ccccc1O[P@](=O)(OCc1ccccc1)O	0.21	0.0
Compound_989	OCC1=C[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O	0.67	1.0
Compound_990	FC[C@@H](C(=O)O)OP(=O)(O)O	0.19	0.0
Compound_991	O=Cc1ccccc1O[P@](=O)(OCC1CCCCC1)O	0.18	0.0
Compound_992	OC(=O)C[C@@H](C(=O)C)NC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)O	0.03	0.0
Compound_993	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H](OCc1ccc(cc1)N(=O)=O)O)CC[C@@H](C(=O)O)N	0.05	0.0
Compound_994	Oc1ncnc2c1N=NC2	0.02	0.0
Compound_995	CN(CCO[P@](=O)(OP(=O)(O)O)O)C	0.04	0.0
Compound_996	CCCCC[C@@H](C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O	0.08	0.0
Compound_997	Cc1[nH]c2c(n1)CCN(c1c2cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1	0.01	0.0
Compound_998	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cncn2)COP(=O)(O)O	0.01	0.0
Compound_999	N[C@H](C(=O)O)Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)N	0.01	0.0
Compound_1000	N[C@H](C(=O)O)CCNC(=O)CCN	0.01	0.0