Index	SMILES	Probability	Label
Compound_1	NCc1nnn(c1)[C@H](C(=O)O)CC(C)C	0.06	0.0
Compound_2	CC[C@H](C(=O)O)OP(=O)(O)O	0.08	0.0
Compound_3	NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)C1CCCC1	0.03	0.0
Compound_4	Oc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1	0.01	0.0
Compound_5	OC[C@H]1O[C@H]([C@@H](C1=O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_6	O[C@H]1COC(=C[C@@H]1O)C(=O)O	0.5	0.0
Compound_7	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1N)O)O	0.04	0.0
Compound_8	COc1cccc(c1OP(=O)(O)O)C=O	0.12	0.0
Compound_9	O=C1OC[C@@H]2N1c1c(NC2)nc([nH]c1=O)N	0.01	0.0
Compound_10	Nc1nc(N)c2c(n1)ncc(c2C)CNc1cccc2c1cccn2	0.6	1.0
Compound_11	OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N)N2	0.01	0.0
Compound_12	Cc1ncc2c(n1)N[C@]1(N(C2)C(=C(S1)CCO[P@@](=O)(OP(=O)(O)O)O)C)[C@@H](O)C	0.01	0.0
Compound_13	Clc1ccc(c(c1)Cl)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C	0.85	1.0
Compound_14	O=C[C@@H]([C@@H](C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C)CCCNC(=N)N	0.01	0.0
Compound_15	C[C@@H](OP(=O)(O)O)CNCc1c(cnc(c1O)C)COP(=O)(O)O	0.01	0.0
Compound_16	N#CN1CC[C@H](C1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C	0.01	0.0
Compound_17	CN(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_18	O=N(=O)c1cccc(c1)c1sc2c(c1)n1c(c2)c(=O)n(c1=S)CCCN1CCOCC1	0.04	0.0
Compound_19	OP(=O)(Oc1cccc2c1NCCC2)O	0.06	0.0
Compound_20	OCCOCCOCCOCCOCCOCCOCCOCCOCC	0.98	1.0
Compound_21	OC[C@H]1O[C@H](C[C@@H]1O)N1CCC(=O)NC1=O	0.0	0.0
Compound_22	OC[C@H]1O[C@@H](C[C@@H]1O)N1CCC(=O)NC1=O	0.0	0.0
Compound_23	CC(CCNC(=O)[C@H](NC(=O)[C@H](CC(=O)O)O)CCc1ccccc1)C	0.02	0.0
Compound_24	CC(CCNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)O)CCc1ccccc1)C	0.02	0.0
Compound_25	COc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1	0.01	0.0
Compound_26	SCc1ccccc1I	0.85	1.0
Compound_27	OC(=O)[C@H](CC1=CC(=N)C(=CC1=O)O)N	0.02	0.0
Compound_28	N#N=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_29	C[C@@H](C(c1ccccc1)c1ccccc1)Nc1ncnc2c1cc(F)c(c2)F	0.8	1.0
Compound_30	OC[C@@H](COc1ccc(cc1)N(=O)=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.02	0.0
Compound_31	CCCC(=N)NCCC[C@@H](C(=O)O)N	0.08	0.0
Compound_32	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc(=O)[nH]c1=O)COP(=O)(O)O	0.03	0.0
Compound_33	CCOC(=O)c1c(C)nn(c1C)c1ccccc1Cl	0.95	1.0
Compound_34	CCCCn1c(Cc2cccc(c2)OC)nc2c1ncnc2N	0.14	0.0
Compound_35	OC(=O)[C@H]([C@H](OP(=O)(O)O)O)N	0.01	0.0
Compound_36	Ic1ccc2c(c1)CNCC2	0.08	0.0
Compound_37	CCCCCC(=O)O[C@@H](CC[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC	0.34	0.0
Compound_38	O=Cc1cc(C)cc(c1OP(=O)(O)O)C=O	0.18	0.0
Compound_39	O=C(c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N)OP(=O)(O)O	0.0	0.0
Compound_40	CC(C[C@H](C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)NC(=O)N1CCOCC1)C	0.04	0.0
Compound_41	N[C@H]1C(=CC=CC1=C)C	0.82	1.0
Compound_42	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc2c1cccc2)CC[C@@H](C(=O)O)N	0.03	0.0
Compound_43	C=CCN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C	0.13	0.0
Compound_44	CCCCn1c(Cc2ccc(cc2)OC)nc2c1ncnc2N	0.19	0.0
Compound_45	CN(C1=CCC2=C(c3ccc(cc3C(=O)O)N3C(=O)C=CC3=O)c3c(OC2=C1)cc(cc3)N(C)C)C	0.24	0.0
Compound_46	CCNC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C	0.51	1.0
Compound_47	OC(=O)[C@@H]1NC=C[C@H]1C	0.01	0.0
Compound_48	O[C@H]1CO[C@@H]([C@@H]1O)COP(=O)(O)O	0.03	0.0
Compound_49	O[C@H]1[C@H](C[C@@H]([C@H]1O)COP(=O)(O)O)O[P@](=O)(OP(=O)(O)O)O	0.02	0.0
Compound_50	COc1cc(ccc1OC)C(=O)N1CCCc2c1ccc(c2)C1=NNC(=O)S[C@@H]1C	0.04	0.0
Compound_51	O=C([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)S)N[C@H](C(=O)O)Cc1ccc(cc1)O	0.06	0.0
Compound_52	N[C@@H]1S[C@@H](O)c2c(O1)cccc2	0.13	0.0
Compound_53	O=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CSCc1ccccc1	0.02	0.0
Compound_54	CC(=CCCN([C@H]1CCC(=CC1)C)C)C	0.12	0.0
Compound_55	N[C@H](C(=O)O)CNC(=O)c1ccccc1	0.02	0.0
Compound_56	Oc1cccc(c1)[C@@H]1CC(=NN1C(=O)C)c1ccccc1Cl	0.1	0.0
Compound_57	Fc1cccc(c1C(=O)c1ccc2n(c1)c(c(n2)N)C(=O)c1ccccc1)F	0.01	0.0
Compound_58	O=CNCCCCCCCCN1C[C@H](C)O[C@@H](C1)C	0.19	0.0
Compound_59	O=C(C12CC3CC(C2)CC(C1)C3)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C	0.02	0.0
Compound_60	O=C(c1cccc(c1)N(=O)=O)Nc1ccccc1Oc1ccc(c(c1)C(=O)O)C(=O)O	0.29	0.0
Compound_61	Nc1nc2ncc(nc2c(=O)[nH]1)CO[P@](=O)(OP(=O)(O)O)O	0.01	0.0
Compound_62	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)c1c[nH]c(=O)c(c1)C	0.06	0.0
Compound_63	COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(C1=O)cccc2O	0.93	1.0
Compound_64	O=CN(C1CCC1)C1CCCC1	0.56	1.0
Compound_65	F[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_66	Nc1nnc2c(c1)CCc1c2cccc1	0.82	1.0
Compound_67	O=c1nc[nH]c2c1[nH]cc2	0.05	0.0
Compound_68	CCSCC[C@@H]([C@@H](C(=O)N[C@H](c1cccc2c1cccc2)C)O)N	0.02	0.0
Compound_69	O=C([C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)C(=O)C	0.04	0.0
Compound_70	CC(=O)N(c1cccc(c1)c1nnc2n1nc(cc2)c1ccccc1)C	0.38	0.0
Compound_71	OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1N(=O)=O)O)O)O	0.01	0.0
Compound_72	OCC(=O)[C@@H]([C@@H](CSCC[C@@H](C(=O)O)N)O)O	0.02	0.0
Compound_73	NC(=NCCCN)NO	0.25	0.0
Compound_74	CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccc(cc1)Br)CC(C)C)C=O	0.11	0.0
Compound_75	NCc1cc(CSc2ccccc2)c2c(c1)c(=O)[nH]c(n2)N	0.06	0.0
Compound_76	CO[C@H](C(=O)[C@H]([C@H](O)C)O)[C@H]1CC(=O)c2c(C1)cc1c(c2O)c(O)c(cc1)[C@@H](CC)C	0.82	1.0
Compound_77	OC[C@H]([C@H]([C@H](Cn1c(=O)c(CCC(=O)O)nc2c1[nH]c(=O)[nH]c2=O)O)O)O	0.0	0.0
Compound_78	CC(NCc1ccc(cc1)C[C@@H](C(=O)O)N)C	0.02	0.0
Compound_79	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]1O)O[P@@](=O)(CP(=O)(O)O)O	0.03	0.0
Compound_80	Oc1cc2[C@@H](CCc2cc1)NCC#C	0.03	0.0
Compound_81	CO[C@@H]1C(=O)CC[C@@]([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)(C)O	0.14	0.0
Compound_82	O[P@@H](=O)Oc1ccccc1C(=O)O	0.05	0.0
Compound_83	ClC[C@@H]([C@H](Cc1ccccc1)N)O	0.28	0.0
Compound_84	Cc1cccc(n1)C1=C(CNN1)c1ccc2c(n1)cccn2	0.03	0.0
Compound_85	Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O	0.02	0.0
Compound_86	Brc1ccc(cc1)[C@H](NC(=O)[C@]1([S@](=O)C)[C@H](C1(Cl)Cl)C)C	0.8	1.0
Compound_87	Fc1ccc(cc1)c1c2CCCn2nc1c1cccc(n1)C	0.11	0.0
Compound_88	NCCCCCC[C@@H](C(=O)O)N	0.03	0.0
Compound_89	N#N=N[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_90	N[C@H](Cc1ccccc1F)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N	0.0	0.0
Compound_91	NC(=O)c1cc(cc(c1)c1ccc(cc1)c1ccccc1)C(=O)O	0.36	0.0
Compound_92	CCOc1cc([C@H](C(=O)O)Nc2ccc(cc2)C(=N)N)c(c(c1)O[C@H]1COCC1)F	0.02	0.0
Compound_93	FC([C@H]1CCCCN1)(CNc1nccc2c1nc(o2)Cc1ccccc1n1cncn1)F	0.01	0.0
Compound_94	O[C@@H]1[C@H](N)[C@H](O[C@H]1n1cnc2c1ncnc2N(C)C)COP(=O)(O)O	0.0	0.0
Compound_95	Clc1cccc(c1C(=O)c1ccc2n(c1)cc(n2)Nc1ccc(cc1)S(=O)(=O)N)Cl	0.07	0.0
Compound_96	O=c1ccc2c([nH]1)CCC[C@H]2NCCCCCCCCCCNc1c2CCCCc2nc2c1cccc2	0.02	0.0
Compound_97	O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCNc1c2CCCCc2nc2c1cccc2	0.02	0.0
Compound_98	C(CCCNc1ccnc2c1cccc2)CCCCNc1c2CCCCc2nc2c1cccc2	0.02	0.0
Compound_99	NCCCCCCCCNc1c2CCCCc2nc2c1cccc2	0.09	0.0
Compound_100	CC[C@@H](C[C@H](c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(C2=O)cccc1O)O)O	0.87	1.0
Compound_101	Fc1ccc(cc1)Oc1cccc(c1)NS(=O)(=O)N1CCC(CC1)NCc1ccccc1O	0.02	0.0
Compound_102	CCNCCCNCCCNCCC	0.83	1.0
Compound_103	O=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(c(c1)Cl)OCCCCCCC(=O)O	0.21	0.0
Compound_104	O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(cc1Cl)OCCCC(=O)O	0.13	0.0
Compound_105	O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(c(c1C)C)OCCCC(=O)O	0.12	0.0
Compound_106	O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1cccc(c1C)OCCCCC(=O)O	0.17	0.0
Compound_107	NCCCSC[C@@H](CO)N	0.3	0.0
Compound_108	N[C@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N1C=C[C@@](NC1=O)(N)O)CCN(C(=N)N)C	0.0	0.0
Compound_109	O=CCCCC1CCNCC1	0.15	0.0
Compound_110	O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)CCCOc1ccccc1)C(=O)O	0.57	1.0
Compound_111	O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_112	OC[C@H]1C[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_113	CC[C@@H](Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO	0.03	0.0
Compound_114	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@@H]1O)(O)C(=O)O	0.01	0.0
Compound_115	Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)nc[nH]2	0.08	0.0
Compound_116	C=CCN([C@@H](Cc1ccccc1)C)C	0.01	0.0
Compound_117	COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.6	1.0
Compound_118	OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O	0.21	0.0
Compound_119	F[C@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O	0.02	0.0
Compound_120	CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1ccc(c2)C(=O)c1ccccc1	0.1	0.0
Compound_121	O=C(N[C@H](C(=O)NCC(=O)O)C[S@@](=O)O)CC[C@@H](C(=O)O)N	0.03	0.0
Compound_122	O=C1[C@@H]2C3CCC([C@@H]2C(=O)N1c1ccc(c2c1cccc2)N(=O)=O)CC3	0.12	0.0
Compound_123	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CNc1ccccc1)O	0.01	0.0
Compound_124	CC(=O)c1cccc(c1)c1cnc2n1nc(NCC1CC1)cc2	0.01	0.0
Compound_125	Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2[nH]c(n1)C(C)(C)C	0.02	0.0
Compound_126	CSc1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br	0.75	1.0
Compound_127	Brc1c(Br)c(Br)c(c2c1nc1n2CCN1C)Br	0.17	0.0
Compound_128	NCCO[P@@](=O)(OC[C@H](COC(=O)C)O)O	0.03	0.0
Compound_129	O[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)[C@@H](COP(=O)(O)O)O	0.03	0.0
Compound_130	CCC=CC=CC=CCCCCCCCCCC(=O)O	0.5	0.0
Compound_131	SCCC(=O)SCCC=O	0.71	1.0
Compound_132	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)c1c[nH]c2c1[nH]cnc2=O	0.01	0.0
Compound_133	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O	0.0	0.0
Compound_134	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@@H](O2)P(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O	0.0	0.0
Compound_135	Cc1cccc(c1)CNC(=O)c1ncnc(c1)C(=O)NCc1cccc(c1)C	0.01	0.0
Compound_136	O=C(c1ncnc(c1)C(=O)NCc1ccc(c(c1)C)F)NCc1ccc(c(c1)C)F	0.02	0.0
Compound_137	O=C(c1ncnc(c1)C(=O)NCc1cccnc1)NCc1cccnc1	0.03	0.0
Compound_138	Cc1cc(C)cc([n+]1CCc1ccc(cc1)S(=O)(=O)N)C	0.0	0.0
Compound_139	OC(=O)CC[C@@](C(=O)O)(NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.01	0.0
Compound_140	CSCC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@@H]([C@@H](O)C)NS(=O)(=O)CCC	0.07	0.0
Compound_141	Cc1ncc(c(n1)N)C[n+]1cccc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.0	0.0
Compound_142	O=C1NC(=O)/C(=C/c2ccc3c(c2)nccn3)/S1	0.04	0.0
Compound_143	CC[C@@H](Nc1nc(N(Cc2ccccc2)C)c2c(n1)n(cn2)C(C)C)CO	0.01	0.0
Compound_144	CCSC(=NOS(=O)(=O)O)Cc1ccccc1	0.08	0.0
Compound_145	CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(=O)(O)O)[C@@]2(O[C@H]1[C@@](O)(SC2)C(=O)N)C(=O)O	0.02	0.0
Compound_146	NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(cc1)C(=N)N	0.08	0.0
Compound_147	O[C@H]1C[C@H](O)CC(=C/C=C/2\CCC[C@]3([C@@H]2CC[C@@H]3[C@@H](CC#CC(O)(C)C)C)C)C1	0.03	0.0
Compound_148	Cn1nc(cc1NS(=O)(=O)O)c1ccccc1	0.29	0.0
Compound_149	O[C@@H]1[C@@H](CS[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)N(=O)=O	0.08	0.0
Compound_150	ONC(=O)/C=C/c1ccc(cc1)Cl	0.83	1.0
Compound_151	CC(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C	0.13	0.0
Compound_152	N#Cc1ccc(cc1)C(=O)N(c1ccccn1)C[C@H](N1CCN(CC1)c1cccc2c1OCCO2)C	0.0	0.0
Compound_153	OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O	0.28	0.0
Compound_154	COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C	0.59	1.0
Compound_155	OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(cc1F)Br	0.14	0.0
Compound_156	OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)N(=O)=O	0.04	0.0
Compound_157	OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(cc1F)Br	0.05	0.0
Compound_158	O=C([C@@H]1CCCN1C(=O)CNC1CCCC1)NCc1ccc(cc1)C(=N)N	0.03	0.0
Compound_159	Cc1cccc(c1)C(=O)c1ccnc(c1)NCc1ccc(cc1)C(=N)N	0.1	0.0
Compound_160	O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2)Nc1ccccc1C(=O)O	0.09	0.0
Compound_161	CCc1nc(N)nc(c1c1ccccc1)N	0.7	1.0
Compound_162	N#CNC(=NCCCCCCOc1ccc(cc1)Cl)Nc1ccncc1	0.13	0.0
Compound_163	O=C(c1ccc(cc1)Oc1ccccc1)NCc1ccccn1	0.08	0.0
Compound_164	CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1	0.91	1.0
Compound_165	Oc1ccc(cc1)/C=C/C(=O)O[C@H]([C@@H](OC(=O)/C=C/c1ccc(cc1)O)CC(=O)O)C(=O)O	0.78	1.0
Compound_166	CC(=O)Nc1ccc(cc1)C=NNC(=S)N	0.63	1.0
Compound_167	O=C(N[C@H]([C@H](C(=O)O)O)Cc1ccccc1)OCc1ccccc1	0.02	0.0
Compound_168	OC(=O)CCC(=O)c1ccccc1N	0.02	0.0
Compound_169	OC(=O)c1[nH]c(c(c1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)C(=O)O	0.12	0.0
Compound_170	ONC(=O)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cccc(c1)O	0.02	0.0
Compound_171	CC[C@@H](NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CO	0.04	0.0
Compound_172	CC[C@H](NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CO	0.04	0.0
Compound_173	Oc1ccc2c(c1)sc(n2)S(=O)(=O)N	0.05	0.0
Compound_174	Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)C(=O)CC2	0.01	0.0
Compound_175	SC[C@H](C(=O)O)CCCc1ccccc1	0.37	0.0
Compound_176	CN(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)CCO[P@@](=O)(OP(=O)(O)O)O	0.05	0.0
Compound_177	O=C(Nc1cc(nn1c1cccc(c1)N)C(C)(C)C)Nc1ccccc1	0.11	0.0
Compound_178	NC(=NC(=O)c1ccc(c(c1)S(=O)(=O)C)C(C)C)N	0.28	0.0
Compound_179	Clc1ccc2c(c1)c(c[nH]2)C(=O)/C=C(\c1n[nH]nn1)/O	0.2	0.0
Compound_180	OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O	0.3	0.0
Compound_181	N#Cc1ccc(cc1)[C@H](c1cncn1C)OCc1nc(Cl)c(cc1c1cccc(c1)Cl)C#N	0.38	0.0
Compound_182	OC(=O)[C@H](C[C@H](C(=O)O)N)Cc1ccc2c(c1)cccc2	0.11	0.0
Compound_183	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=O	0.0	0.0
Compound_184	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1ncnc2N	0.01	0.0
Compound_185	Fc1ccc(c(c1)F)Sc1ccc2n(n1)cnc(=O)c2c1c(Cl)cccc1Cl	0.03	0.0
Compound_186	ONC(=O)/C=C/c1cc(cn1C)C(=O)Cc1ccccc1	0.03	0.0
Compound_187	O=C(NC1CCCCC1)NCCCCCC(=O)O	0.1	0.0
Compound_188	O=C(NC1CCCCC1)NCCCCCCC(=O)O	0.1	0.0
Compound_189	O=C(N[C@@H](C(=O)N1CCCCC1)CCNc1ccncc1)CNS(=O)(=O)C1CCCCC1	0.04	0.0
Compound_190	OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)N	0.01	0.0
Compound_191	CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_192	O[C@@H]1[C@H](O)[C@H](O[C@H]1c1n[nH]c2c1ncnc2N)COP(=O)(O)O	0.08	0.0
Compound_193	NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1[nH]cnc1)N=C(CN)O	0.0	0.0
Compound_194	O=C1NC(=O)[C@@]2(N1)O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O	0.02	0.0
Compound_195	COC=C[C@@H](C(=O)O)N	0.01	0.0
Compound_196	CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O	0.2	0.0
Compound_197	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(nc1=O)N)COP(=O)(O)O	0.01	0.0
Compound_198	O=C(O[C@@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC(=O)C=C1CC3)CC[C@@H]2C(=O)C)CCC(=O)O	0.21	0.0
Compound_199	NCC(=O)N[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.02	0.0
Compound_200	Nc1nc2ccccc2c(=O)[nH]1	0.14	0.0
Compound_201	O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(cc1)O	0.31	0.0
Compound_202	OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C[C@H](C(=O)O)C)/C	0.02	0.0
Compound_203	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O	0.01	0.0
Compound_204	Nc1nc(ncc1CO[P@@](=O)(OP(=O)(O)O)O)C(F)(F)F	0.03	0.0
Compound_205	Fc1cc(cc(c1N)Cl)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N	0.01	0.0
Compound_206	OC[C@H]1O[C@@H](Sc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O	0.33	0.0
Compound_207	OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O	0.26	0.0
Compound_208	O=C(OC(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1	0.37	0.0
Compound_209	O=C(C(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1	0.17	0.0
Compound_210	OC(=O)[C@@H](C[P@](=O)([C@@H](CCc1ccccc1)N)O)Cc1ccccc1	0.03	0.0
Compound_211	SCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O	0.03	0.0
Compound_212	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N	0.02	0.0
Compound_213	NCCCCCCO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O	0.01	0.0
Compound_214	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1[nH]c(N)nc2=O	0.01	0.0
Compound_215	OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(Oc1ccc2c(c1)oc(=O)cc2C)C(=O)O)O)O	0.03	0.0
Compound_216	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2Cl)COP(=O)(O)O	0.03	0.0
Compound_217	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(Br)nc2c1ncnc2N)COP(=O)(O)O	0.06	0.0
Compound_218	O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(OP(=O)(O)O)O	0.02	0.0
Compound_219	O[C@@H]1[C@@H](CO[P@@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.03	0.0
Compound_220	O=C([C@H](CCCN/C(=N/N(=O)=O)/N)N)N[C@H]1CN[C@@H](C1)C(=O)N	0.21	0.0
Compound_221	OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O	0.17	0.0
Compound_222	N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1	0.04	0.0
Compound_223	Oc1ccccc1c1ccccc1[S@](=O)O	0.91	1.0
Compound_224	O=C(C1=C(CCC1)C(=O)O)Nc1c(F)cc(cc1F)c1cccc(c1)OC(F)(F)F	0.07	0.0
Compound_225	CC(N/C(=N/O)/N)C	0.24	0.0
Compound_226	CCCCN/C(=N/O)/N	0.2	0.0
Compound_227	N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1	0.58	1.0
Compound_228	O=C1N(CCc2c1c1ccccc1n2C)Cc1[nH]cnc1C	0.02	0.0
Compound_229	CN(C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1cc(ccc1F)C(F)(F)F)O)C	0.03	0.0
Compound_230	OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O	0.0	0.0
Compound_231	CCCCCC(=O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O	0.07	0.0
Compound_232	O[C@@H]1C[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O	0.02	0.0
Compound_233	O[C@@H]1[C@@H](COS(=O)(=O)N=C([C@@H]2CCCN2)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.03	0.0
Compound_234	OC[C@@H](C(=NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)N	0.06	0.0
Compound_235	OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O)O)O)O	0.0	0.0
Compound_236	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1c(N)ncn2)COP(=O)(O)O	0.01	0.0
Compound_237	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CN(c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O	0.01	0.0
Compound_238	OC[C@H]1O[C@H](O)C[C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O	0.19	0.0
Compound_239	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_240	CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC)COP(=O)(O)O	0.84	1.0
Compound_241	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1O)C(=O)N)COP(=O)(O)O	0.03	0.0
Compound_242	Cc1ncc(c(n1)N)C[n+]1c(C)c(sc1C(=O)C)CCO[P@](=O)(OP(=O)(O)O)O	0.0	0.0
Compound_243	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)N1CN(c2c1nc(N)[nH]c2=O)C	0.01	0.0
Compound_244	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1c(Br)nc2c1ncnc2N	0.04	0.0
Compound_245	O[C@@H]1[C@@H](CO[P@@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.01	0.0
Compound_246	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COS(=O)(=O)O	0.03	0.0
Compound_247	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.42	0.0
Compound_248	Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N	0.02	0.0
Compound_249	CN[C@@H]1Cc2ccccc2[C@H](C1)c1ccccc1	0.28	0.0
Compound_250	ONC(=Nc1ccc(cc1)Cl)N	0.53	1.0
Compound_251	Clc1cc(CNC(=O)c2cccc(c2)n2nc3c(n2)nc([nH]c3=O)N)cc(c1)Cl	0.05	0.0
Compound_252	OCc1ccccc1Sc1ccccc1CNC(=O)c1cccc(c1)n1nc2c(n1)nc(nc2O)N	0.03	0.0
Compound_253	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(=N)N	0.04	0.0
Compound_254	CCOC(=O)N1CCC(CC1)Nc1nccc(c1)C	0.1	0.0
Compound_255	Cc1cccc(c1)c1ccc2c(c1)c(cn2Cc1ccc(cc1)C(C)(C)C)C(=O)C(=O)O	0.09	0.0
Compound_256	BrC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)(O)C	0.35	0.0
Compound_257	FC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F	0.02	0.0
Compound_258	FC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)N1CCSCC1	0.14	0.0
Compound_259	Oc1ccc(c(c1)O)c1noc2c1ccc(c2)O	0.59	1.0
Compound_260	Oc1ccc2c(c1)onc2c1cc(Br)c(cc1O)O	0.48	0.0
Compound_261	Oc1ccc2c(c1)ccc(c2)c1noc2c1ccc(c2)O	0.8	1.0
Compound_262	NC(=N)NCCC[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2	0.02	0.0
Compound_263	N#Cc1nc(Nc2ccccc2OCCCn2cncc2)c2c(n1)n(cn2)C1CCCC1	0.04	0.0
Compound_264	CCc1nn(c2c1c(=O)[nH]c(n2)Cc1ccc(c(c1)O)O)c1c(Cl)cc(cc1Cl)Cl	0.02	0.0
Compound_265	CCCc1c(=O)[nH]c2c(c1[S@@](=O)C1CCCCC1)cc(cc2)Cl	0.3	0.0
Compound_266	Oc1ccc(c(c1)O)c1n[nH]c2c1ccc(c2)O	0.25	0.0
Compound_267	COc1ccc(cc1)S(=O)(=O)N1CCc2c([C@@H]1C(=O)NO)cc(c(c2)O)OC	0.21	0.0
Compound_268	ON=C(c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.6	1.0
Compound_269	OC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)Cl	0.12	0.0
Compound_270	NCc1ccc(o1)c1cccnc1	0.08	0.0
Compound_271	CNCc1ccc(o1)c1cccnc1	0.2	0.0
Compound_272	CN(Cc1ccc(o1)c1cccnc1)C	0.34	0.0
Compound_273	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CCN2[C@H](C1)CCCC2)c1ccccc1	0.01	0.0
Compound_274	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)n(CCc1ccncc1)cc2	0.06	0.0
Compound_275	Oc1ccc(cc1)n1nc2c(c1Cl)cc(cc2)O	0.95	1.0
Compound_276	CCc1n(nc2c1cc(O)cc2)c1ccc(cc1)O	0.41	0.0
Compound_277	O=C(N1CCOCC1)Cn1c2cc(ccc2c(c1c1ccccc1)C1CCCCC1)C(=O)O	0.02	0.0
Compound_278	COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1c1ccc(cc1CC2)O	0.43	0.0
Compound_279	O[C@H](Cn1c2ccc(cc2c2c1CCCC2)C)CNC1CCCCC1	0.01	0.0
Compound_280	CCSc1cc(OC)c(cc1OC)C[C@H](N)C	0.91	1.0
Compound_281	OC[C@]12CO[C@@H]([C@@H](C2)C(=CC1)C)c1ccc(cc1)O	0.77	1.0
Compound_282	S=C(Nc1ccc(cc1)I)OCCN1C(=O)c2c(C1=O)cccc2	0.17	0.0
Compound_283	Oc1ccc(cc1)c1ccc2c(c1)ccc(c2Cl)O	0.98	1.0
Compound_284	Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C	0.02	0.0
Compound_285	O[C@H]1CN(C[C@@H]1CSCc1ccccc1)Cc1c[nH]c2c1ncnc2N	0.0	0.0
Compound_286	CCCCSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2N	0.0	0.0
Compound_287	CC#CC[C@@H]([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1c1cccc(c1O2)CCCC(=O)O)O)C	0.24	0.0
Compound_288	COc1ccc(cc1)NC1=C(c2ccccc2)C(=O)N(C1=O)Cc1ccccc1	0.03	0.0
Compound_289	OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)Cl	0.56	1.0
Compound_290	OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)c1ccccc1	0.37	0.0
Compound_291	CCc1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1	0.39	0.0
Compound_292	ONC(=O)c1ccc(cc1)NC(=O)[C@H](c1ccccc1)C(C)C	0.73	1.0
Compound_293	COc1ccc(cc1NC(=O)NC(=O)c1ccc(cc1Cl)F)O	0.18	0.0
Compound_294	NC(=O)[C@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C	0.02	0.0
Compound_295	CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccccc1	0.22	0.0
Compound_296	CCC([C@@H](n1cncn1)c1ccc(cc1)Nc1nc2c(s1)cccc2)CC	0.79	1.0
Compound_297	CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O	0.78	1.0
Compound_298	O=N(=O)c1c(ccc(c1O)O)C(=O)c1ccccc1	0.95	1.0
Compound_299	CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1onc2C(F)(F)F	0.03	0.0
Compound_300	C=C/C=C/[C@@]1(C)SC(=O)C(=C1O)C	0.81	1.0
Compound_301	CC(NCCCn1c(Sc2cc3OCOc3cc2I)nc2c1ncnc2N)C	0.03	0.0
Compound_302	CC(NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c1ncnc2N)C	0.03	0.0
Compound_303	COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@H](P(=O)(O)O)C(C)C	0.21	0.0
Compound_304	COc1cccc(c1)c1ccc(c(c1)F)NC(=O)c1ccsc1C(=O)O	0.29	0.0
Compound_305	Fc1cc(cc(c1NC(=O)c1ccsc1C(=O)O)F)c1cccc(c1)OC(F)(F)F	0.23	0.0
Compound_306	O=c1c2cc(ccc2oc2c1cccc2)S(=O)(=O)Nc1nnn[nH]1	0.21	0.0
Compound_307	O[C@@H]([C@H](Cc1ccccc1)N)CNS(=O)(=O)c1ccc2c(c1)cccc2	0.05	0.0
Compound_308	COc1cc(C)c(c(c1C)C)S(=O)(=O)NC[C@H]([C@H](Cc1ccccc1)N)O	0.03	0.0
Compound_309	OC[C@@H](COc1cccc(c1)C(=O)c1cnn(c1N)c1ccc(cc1)F)O	0.0	0.0
Compound_310	CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1	0.27	0.0
Compound_311	C[C@H](COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C)O	0.05	0.0
Compound_312	COc1ccc(c(c1[C@H]1C[C@H]1NC(=S)Nc1ccc(cn1)C#N)O)C(=O)C	0.06	0.0
Compound_313	CCCC(C(=O)N[C@H]1Cc2c(C1)ccc(c2)S(=O)(=O)N)CCC	0.02	0.0
Compound_314	OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(cc1N)Cl	0.01	0.0
Compound_315	O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1)OCOC(=O)C(C)(C)C	0.01	0.0
Compound_316	CC[C@H](c1c(=O)oc2c(c1O)CCCCC2)c1ccccc1	0.25	0.0
Compound_317	CC[C@H](c1c(=O)oc2c(c1O)CCCCCC2)c1ccccc1	0.34	0.0
Compound_318	CC/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.21	0.0
Compound_319	Clc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)CNCC2	0.13	0.0
Compound_320	OC[C@@H]1NCc2c(C1)ccc(c2)N(=O)=O	0.11	0.0
Compound_321	C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](Cc1ccccc1)N)O	0.01	0.0
Compound_322	O=C([C@@H](C[P@](=O)([C@@H](N)C)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1	0.01	0.0
Compound_323	C[C@H]([C@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O	0.0	0.0
Compound_324	O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCNCCC1	0.0	0.0
Compound_325	OC(=O)c1ccc2c(c1)C(=O)N(C2=O)[C@@H](C(=O)O)Cc1cccc2c1cccc2	0.05	0.0
Compound_326	O=C1N(CCCCN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1CCCC2	0.0	0.0
Compound_327	CCCCCCc1ccc(cc1)C(=O)C=C	0.67	1.0
Compound_328	C1CCN(CC1)CCOc1ccc(cc1)c1cnc2n(c1)ncc2c1ccncc1	0.03	0.0
Compound_329	Cc1nc2CCSCc2c(=O)[nH]1	0.01	0.0
Compound_330	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C	0.06	0.0
Compound_331	O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F	0.05	0.0
Compound_332	Fc1ccccc1c1onc(n1)c1cccc(c1)C(=O)O	0.03	0.0
Compound_333	Fc1cccc(c1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)F	0.22	0.0
Compound_334	Nc1ncc2c(n1)nc(c(c2)c1c(Br)cccc1Br)N	0.39	0.0
Compound_335	Cc1cc(Br)c(c(c1)c1nc2c([nH]1)ccc(c2)C(=N)N)O	0.23	0.0
Compound_336	OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O	0.02	0.0
Compound_337	C/C(=C\C=C(c1cccc(c1)C(=O)O)C(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C	0.13	0.0
Compound_338	COc1nc(c(c(c1Cl)O)Cl)C(Cl)(Cl)Cl	0.9	1.0
Compound_339	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](c1ccccc1)C(=O)OC1CCCC1)CC(C)C)O	0.13	0.0
Compound_340	Fc1cnc(c(n1)C(=O)N)O	0.03	0.0
Compound_341	N#CC1(CCN(CC1)C)NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1	0.01	0.0
Compound_342	OCC([C@H]1Nc2ccc(cc2[C@H](C1)N(C)C)N(=O)=O)(C)C	0.05	0.0
Compound_343	OC[C@@H](c1ccc(cc1)NC(=O)c1cc2c([nH]1)ccc(c2)Cl)O	0.65	1.0
Compound_344	CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=CC=C1C[C@@H](O)C(=C)[C@@H](C1)O)C	0.2	0.0
Compound_345	N[C@H](CSSC[C@H](CCS(=O)(=O)O)N)CCS(=O)(=O)O	0.06	0.0
Compound_346	C[C@@H]1COC(=N1)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1nccs1	0.01	0.0
Compound_347	CNC(=O)c1ccc(c(c1)n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C	0.01	0.0
Compound_348	S=C(Nc1ccc(cc1)Cl)OCCN1C(=O)c2c(C1=O)cccc2	0.16	0.0
Compound_349	CNCCCOc1cc(F)c(c(c1)F)c1c(Cl)nc2n(c1N[C@H](C(F)(F)F)C)ncn2	0.24	0.0
Compound_350	C[C@@H](c1cccc(c1C)C)c1c[nH]c(=S)[nH]1	0.06	0.0
Compound_351	Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CCNCC1)C)c1ccccc1)F	0.0	0.0
Compound_352	CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(cc1Cl)F	0.66	1.0
Compound_353	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c([C@H]1C)nc(n2)C(F)(F)F	0.01	0.0
Compound_354	N#Cc1ccc(c(c1Cl)C)N=C1O[C@H]([C@H]2N1CC[C@@H]2O)C(F)(F)F	0.03	0.0
Compound_355	Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)[C@H](C1CC1)N)c1ccccc1)F	0.0	0.0
Compound_356	N#C/C(=C\c1cccc(n1)Br)/C(=O)N[C@H](c1ccccc1)C	0.42	0.0
Compound_357	COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F	0.01	0.0
Compound_358	ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(C)C	0.01	0.0
Compound_359	CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N	0.0	0.0
Compound_360	O=c1sn(c(=O)n1Cc1ccccc1)c1cccc2c1cccc2	0.01	0.0
Compound_361	O=C(Nc1ccccc1Br)N[C@@H]1CCN(C1)c1ccc(cn1)C(F)(F)F	0.02	0.0
Compound_362	O=C(c1ccc(cc1)Cc1c(=O)oc2c(c1O)cccc2)OC(C(F)(F)F)(C(F)(F)F)C	0.74	1.0
Compound_363	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)C[C@H](C(=O)N1CCC(CC1)N1CCCNC1=O)O	0.02	0.0
Compound_364	CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1ncnc2c1nc[nH]2	0.0	0.0
Compound_365	Oc1cccc(c1)[C@H]1CN(Cc2c1ccc(c2C)C)C(=O)N(C)C	0.21	0.0
Compound_366	O=C(c1ccc(cc1)CNc1nccc(n1)c1cccnc1)Nc1ccccc1N	0.42	0.0
Compound_367	COc1ccc(c2c1nc(s2)NC(=O)N1CCC(CC1)(C)O)N1CCOCC1	0.01	0.0
Compound_368	CC(C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C	0.03	0.0
Compound_369	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N	0.01	0.0
Compound_370	CCCCCCCCCCCCCCCCOc1nc2ccc(cc2c(=O)o1)C	0.55	1.0
Compound_371	CCCCCCCCCCCCCCCCOCCCO[P@@](=O)(CO[C@@H](Cn1ccc(nc1=O)N)CO)O	0.01	0.0
Compound_372	CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCC(=O)O)C	0.01	0.0
Compound_373	CCCCCCCCN[C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O	0.06	0.0
Compound_374	O[C@H]1C[C@@H](N(C1)C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)C)C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N)C	0.01	0.0
Compound_375	CCCCCCCC(=O)OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)OC)O	0.02	0.0
Compound_376	OC(=O)C[C@@H](C(=O)COc1c(F)c(F)cc(c1F)F)NC(=O)[C@@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C	0.04	0.0
Compound_377	CCCCCCCOC(=O)NC1=NC(=O)N(CN1)[C@H]1C[C@@H]([C@H](O1)CO)O	0.02	0.0
Compound_378	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N	0.01	0.0
Compound_379	OC[C@]1(C=C(CN1C(=O)N([C@H]1CCN(C[C@H]1F)C)C)c1cc(F)ccc1F)c1ccccc1	0.02	0.0
Compound_380	CC([C@@H](OC(=O)C(C)C)OC(=O)NC[C@@H](c1ccc(cc1)Cl)CC(=O)O)C	0.02	0.0
Compound_381	O=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)C(=O)N)CC1CCC1)C2(C)C	0.02	0.0
Compound_382	COc1cnc(c2c1c(cn2COP(=O)(O)O)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C	0.03	0.0
Compound_383	OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C	0.11	0.0
Compound_384	CCCCCCCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O	0.02	0.0
Compound_385	CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.76	1.0
Compound_386	C[C@H](C(=O)c1c(O)c(OC)c([nH]c1=O)OC)C[C@@H]([C@H](CCl)Cl)C	0.19	0.0
Compound_387	CCCCCCCCCCCCCCCC(=O)Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@@H]1C#N)O)CO	0.0	0.0
Compound_388	NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OS(=O)(=O)O3	0.09	0.0
Compound_389	CCCCCCCCCCCCNC[C@H](CCCCCCCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O	0.0	0.0
Compound_390	O=C(N[C@@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC(=O)N(c1ccccc1)C(C)C)cccc2)Nc1cccc(c1)C(=O)O	0.01	0.0
Compound_391	CCCCCCCCC=CCCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.94	1.0
Compound_392	N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1	0.33	0.0
Compound_393	COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccccc1O	0.96	1.0
Compound_394	COc1ccc2c(c1)/C(=C/c1c[nH]cn1)/C(=O)N2	0.11	0.0
Compound_395	O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O	0.04	0.0
Compound_396	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)F)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	0.14	0.0
Compound_397	CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O	0.31	0.0
Compound_398	OC(=O)CC[C@@H](C(=O)N(CCCC1CCCCC1)C)NC(=O)N(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)O	0.05	0.0
Compound_399	CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC	0.21	0.0
Compound_400	CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O)NC(=O)C	0.04	0.0
Compound_401	CCc1c2=Cc3[nH]c(c(c3C)CCC(=O)O)C=c3[nH]c(=Cc4n(c(C=c(c1C)[nH]2)c(CC)c4C)C)c(c3CCC(=O)O)C	0.02	0.0
Compound_402	OCCN(C(=O)CCCCCCCC)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O	0.27	0.0
Compound_403	CCCCCCCCCCCCCCCCS(=O)(=O)F	0.92	1.0
Compound_404	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.01	0.0
Compound_405	OC(Cc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)[C@H](NCCc1ccccc1)O)O)O	0.14	0.0
Compound_406	NCC=N	0.07	0.0
Compound_407	O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Cc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1	0.16	0.0
Compound_408	ClCCN(CCCl)CCC[C@H](N=c1c2cc(OC)ccc2[nH]c2c1ccc(c2)Cl)C	0.23	0.0
Compound_409	CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(CC1)N1CCOCC1)/C=C/S(=O)(=O)c1ccccc1	0.02	0.0
Compound_410	O=CNc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(c(s1)C(C)C)C(=O)NCCCN(C)C	0.03	0.0
Compound_411	CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C	0.01	0.0
Compound_412	Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1ccc(s1)c1cc2c(o1)cccc2	0.68	1.0
Compound_413	CC(CCN(S(=O)(=O)c1ccccc1)C[C@H]([C@H]1NC(=O)[C@H](CC(=O)N)NC(=O)CCCOc2ccc(C1)cc2)O)C	0.05	0.0
Compound_414	CCCCCCCC[S@](=O)CCO	0.86	1.0
Compound_415	CCCCCCCCCCC[P@@H](=O)OCCCC	0.97	1.0
Compound_416	CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC[P@](=O)(OC)F	0.86	1.0
Compound_417	NCCCC[C@@H](C(=O)NCCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)CCCCn1ccnc1C)CO	0.0	0.0
Compound_418	CCCCCc1ccc(cc1)C(=O)N(C1CCN(CC1)Cc1ncc[nH]1)Cc1ccc(cc1)c1ccc(cc1)CC(=O)OC	0.03	0.0
Compound_419	CC(=O)N[C@H](C(=O)NCC(=O)O)Cc1cc(I)c(c(c1)I)O	0.02	0.0
Compound_420	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O	0.32	0.0
Compound_421	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C	0.36	0.0
Compound_422	O=Cc1cc(ccc1CC(=O)O)C=C(C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C	0.01	0.0
Compound_423	OC[C@@H](CONC(=O)c1cc(Br)c(c(c1Nc1ccc(cc1F)I)F)F)O	0.08	0.0
Compound_424	CNc1ccccc1C(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_425	N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](O)[C@H](N(C(=O)N1Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccccc1	0.08	0.0
Compound_426	O=Cc1cc(ccc1C(=O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C	0.01	0.0
Compound_427	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H](N(c1ccc(cc1)I)O)O)CC[C@@H](C(=O)O)N	0.03	0.0
Compound_428	CC[N+]#C	0.64	1.0
Compound_429	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(OC[C@H](CO)O)O)O	0.51	1.0
Compound_430	Nc1nc(nc(n1)N)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O	0.94	1.0
Compound_431	SCP(=O)(O)O	0.61	1.0
Compound_432	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N	0.02	0.0
Compound_433	CCCCCCCCCCNC(=O)NC1CCCCC1	0.76	1.0
Compound_434	CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H](C(=O)O)N	0.15	0.0
Compound_435	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(c(c1)C(=O)O)CC(=O)O	0.01	0.0
Compound_436	COc1cc(OO)ccc1O	0.73	1.0
Compound_437	CC(CCN(S(=O)(=O)c1ccccc1)C[C@H]([C@H]1NC(=O)[C@@H](NC(=O)CCCOc2ccc(C1)cc2)C(C)C)O)C	0.1	0.0
Compound_438	ON=C(N)N	0.23	0.0
Compound_439	CCCCCCCC/C=C/CCCCCCCC(=O)N	0.59	1.0
Compound_440	CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@@H](CO)O	0.63	1.0
Compound_441	CC(C[C@@H](C(=O)NNC(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C	0.09	0.0
Compound_442	CC(=O)N[C@H](C(=O)N[C@H](c1ccc(c(c1)C(=O)N)OCC1CCCCC1)C)Cc1ccc(c(c1)P(=O)(O)O)OCC(=O)O	0.04	0.0
Compound_443	CCCCCCCCCCCCC(=O)CC(=O)O	0.22	0.0
Compound_444	CCCCCCCCCCOCO	0.99	1.0
Compound_445	CCCCCCCCCCCCCCCCCCOC[C@@H](NC(=O)C)CO[P@@](=O)(OCCSC)O	0.2	0.0
Compound_446	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)N(C)C	0.64	1.0
Compound_447	COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNCC1)c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.01	0.0
Compound_448	NCCC(=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	0.01	0.0
Compound_449	CCCCCCCCOCCOCCOCCOCCO	0.97	1.0
Compound_450	OP(=O)(C(c1ccc(cc1)C[C@@](n1nnc2c1cccc2)(c1nc2c(s1)cccc2)C/C=C/c1ccccc1)(F)F)O	0.86	1.0
Compound_451	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc(c1)I)CC[C@@H](C(=O)O)N	0.03	0.0
Compound_452	CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)NOCc1ccccc1)CCc1ccccc1)Cc1ccccc1	0.05	0.0
Compound_453	O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Oc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1	0.63	1.0
Compound_454	CC[C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=N)N)NS(=O)(=O)Cc1cccc(c1)C(=O)O)C	0.04	0.0
Compound_455	O[C@@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)O[C@@](OC2)(C)C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O	0.12	0.0
Compound_456	CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1ccccc1)C	0.04	0.0
Compound_457	CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1ccoc1)CC(C)C)C[C@@H]1CCNC1=O	0.03	0.0
Compound_458	O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCCO[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O	0.02	0.0
Compound_459	OC[C@H]1O[C@@H](OCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.49	0.0
Compound_460	CCOC(=O)/C=C/[C@H](NC(=O)[C@H](c1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C[C@@H]1CCNC1=O	0.02	0.0
Compound_461	Brc1cc(ccc1O)C1(OC(=O)c2c3c1cccc3c(cc2)Cl)c1ccc(c(c1)Br)O	0.97	1.0
Compound_462	CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)CC(C)C	0.04	0.0
Compound_463	OOOc1c(Cl)cc(cc1Cl)Nc1ccccc1C(=O)O	0.06	0.0
Compound_464	CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)ncs2	0.22	0.0
Compound_465	CCCCCCC=CCCCCCCCCCC(=O)O	0.6	1.0
Compound_466	Nc1cccc(c1)c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C	0.4	0.0
Compound_467	NC(=O)c1nn(c2c1ccc1c2cn[nH]1)c1ccc(cc1)S(=O)(=O)N	0.22	0.0
Compound_468	COc1cc[nH]c1C=C1C(=O)Nc2c1c(C#C[C@H]([C@H]([C@H](O)C)N)O)c(cc2)F	0.11	0.0
Compound_469	F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)c1ccc(cc1)c1ccc2n(c1)ncn2)N	0.0	0.0
Compound_470	NS(=O)(=O)c1ccc(cc1)Nc1cc(OCC2CCCCC2)nc2n1ncn2	0.35	0.0
Compound_471	NS(=O)(=O)c1ccc(cc1)Nc1cc(OC2CCCCC2)nc2n1ncn2	0.03	0.0
Compound_472	NS(=O)(=O)c1ccc(cc1)Nc1cc(NC2CCCCC2)nc2n1ncn2	0.01	0.0
Compound_473	N[C@H](Cc1ccccc1F)CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1	0.01	0.0
Compound_474	O=C([C@H]([C@@H](c1onc(n1)c1ccc(cc1)S(=O)(=O)C)C)N)N1CCCC1	0.01	0.0
Compound_475	OCc1n[nH]nc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(cc2)CN1CCCCC1	0.01	0.0
Compound_476	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C	0.04	0.0
Compound_477	Clc1ccc2c(c1)cc(s2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C	0.23	0.0
Compound_478	Clc1ccc2c(c1)sc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C	0.22	0.0
Compound_479	Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C	0.03	0.0
Compound_480	N[C@H]1CC(=CC[C@@H]1c1cc(F)c(cc1F)F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.02	0.0
Compound_481	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)Cc1ccccc1)C)N	0.01	0.0
Compound_482	CC(Oc1cccc(c1)CC(=O)N1CCC[C@@](C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C	0.21	0.0
Compound_483	CNC(=O)[C@H]1Cc2ccc(cc2CN1C(=O)OC(C)(C)C)NS(=O)(=O)O	0.08	0.0
Compound_484	CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc1ccccc1)NS(=O)(=O)O	0.12	0.0
Compound_485	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F	0.01	0.0
Compound_486	O=C1N=C(S[C@]1(C)C(F)(F)F)N[C@H](c1ccccc1F)C	0.08	0.0
Compound_487	OC(=O)Cc1cc(c2cc3c([nH]2)ccc(n3)N)c(c(c1)c1cccc(c1)N(=O)=O)O	0.1	0.0
Compound_488	O=C1C=C(S(=O)(=O)N1)c1cccc(c1)O	0.23	0.0
Compound_489	COC(=O)c1c(OC/C=C/c2cccc(c2)c2onc(c2CO)C(=O)O)cccc1O	0.12	0.0
Compound_490	OC(=O)c1sc2c(c1OCC(=O)O)cccn2	0.32	0.0
Compound_491	OC(=O)COc1c(sc(c1Br)c1ccccc1)C(=O)O	0.77	1.0
Compound_492	OC(=O)COc1c(sc(c1Br)c1ccc(cc1)O)C(=O)O	0.73	1.0
Compound_493	COc1cc(ccc1O)c1ccc2c(c1)NC(=O)C2=Cc1[nH]ccc1	0.34	0.0
Compound_494	N#Cc1ncc(nc1)NC(=O)Nc1cc(Cl)c(cc1OC)OC	0.03	0.0
Compound_495	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1ccc2c(c1)cccc2	0.01	0.0
Compound_496	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1cnc2c(n1)cccc2	0.01	0.0
Compound_497	NC(=O)NCc1cccc(c1)c1cccc(c1O)c1cc2c([nH]1)ccnc2	0.15	0.0
Compound_498	Nc1ncc2c(n1)ccc(c2)c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F	0.07	0.0
Compound_499	N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)/C=C/c1ccncc1	0.14	0.0
Compound_500	N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc2c1ccc(n2)c1ccncc1	0.11	0.0
Compound_501	COc1ccc(cc1NC(=O)Nc1cncc(n1)O[C@H](CN(C)C)C)Cl	0.17	0.0
Compound_502	O=C1Nc2cncc(n2)OCCCCCOc2c(N1)cc(Cl)cc2	0.07	0.0
Compound_503	O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)NCc1ccc(cc1)S(=O)(=O)N	0.02	0.0
Compound_504	C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c1ccc(cc1)F	0.07	0.0
Compound_505	N[C@H]1CN(C[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C	0.11	0.0
Compound_506	O=C1C[C@@H]([C@H](CN1CCc1ccc2c(c1)OCO2)N)c1cc(F)c(cc1F)F	0.05	0.0
Compound_507	N[C@H]1CN(CC[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C	0.02	0.0
Compound_508	Clc1ccc2c(c1)c(=O)c1c(n2O)n(nc1C)C	0.03	0.0
Compound_509	CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC	0.03	0.0
Compound_510	CCOc1nc(NC(=O)Cc2cc(OC)c(cc2OC)Br)cc(c1C#N)N	0.01	0.0
Compound_511	Oc1cccc(c1)Nc1nccc(n1)Nc1ccccc1C(=O)N	0.1	0.0
Compound_512	NC[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1	0.22	0.0
Compound_513	NC[C@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1	0.22	0.0
Compound_514	Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1c[nH]nc1	0.21	0.0
Compound_515	N[C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2c1[nH]cn2	0.64	1.0
Compound_516	Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1ncnc2c1[nH]cn2	0.1	0.0
Compound_517	N#Cc1ccccc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N	0.0	0.0
Compound_518	CCCCCc1ccc(c(c1)O)Oc1ccccc1	0.99	1.0
Compound_519	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O	0.04	0.0
Compound_520	C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC	0.03	0.0
Compound_521	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C	0.02	0.0
Compound_522	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C	0.02	0.0
Compound_523	CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C	0.01	0.0
Compound_524	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@H](CC)C	0.02	0.0
Compound_525	COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2	0.07	0.0
Compound_526	c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cccc2	0.43	0.0
Compound_527	CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)C=C1SC(=N)NC1=O	0.09	0.0
Compound_528	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)/S1	0.02	0.0
Compound_529	N=C1NC(=O)/C(=C(/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)\C)/S1	0.04	0.0
Compound_530	O=C1NC(=O)C(=Cc2ccc(o2)c2ccc(cc2)S(=O)(=O)N)S1	0.16	0.0
Compound_531	Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c1ccccc1	0.06	0.0
Compound_532	OC(=O)c1c(ccc2c1CCCC2)NS(=O)(=O)c1ccccc1	0.03	0.0
Compound_533	CN(CC=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C	0.03	0.0
Compound_534	CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F	0.05	0.0
Compound_535	C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1	0.07	0.0
Compound_536	OCc1ccc(c(c1)NC(=O)c1ccc(o1)C#N)N1CCC(CC1)C	0.0	0.0
Compound_537	NC1=C(/N=N/c2cccc(c2)C(F)(F)F)C(=N)N=N1	0.06	0.0
Compound_538	NC1=C(/N=N/c2ccccc2C(F)(F)F)C(=N)N=N1	0.05	0.0
Compound_539	Fc1ccc(cc1)/N=N/C1=C(N)N=NC1=N	0.05	0.0
Compound_540	OC(=O)c1cccc(c1)/N=N/C1=C(N)N=NC1=N	0.05	0.0
Compound_541	COCCCN1C(=O)[C@@H](Oc2c1cc(cc2)c1c(N)nc(nc1CC)N)c1cc(F)cc(c1)F	0.02	0.0
Compound_542	COCCCN1c2cc(ccc2OC(C1=O)(C)C)c1c(N)nc(nc1CC)N	0.02	0.0
Compound_543	CCc1nc(N)nc(c1c1ccc(cc1)NCc1cc(F)cc(c1)F)N	0.57	1.0
Compound_544	COCCCN1c2cc(ccc2CC[C@H]1c1ccccc1)c1c(N)nc(nc1CC)N	0.09	0.0
Compound_545	COCCCn1c2ccccc2c2c1cc(cc2)c1c(N)nc(nc1CC)N	0.06	0.0
Compound_546	NC(=N)N=C(SCc1cccc(c1)C(F)(F)F)N	0.04	0.0
Compound_547	N#Cc1ccc(c2c1cccc2)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O	0.0	0.0
Compound_548	O=c1[nH]c2ccc(cc2c(c1)C(F)(F)F)N1[C@H](C)CC[C@@H]1[C@H](C(F)(F)F)O	0.01	0.0
Compound_549	O=c1cc(c2c([nH]1)ccc(c2)N(CC(F)(F)F)CC(F)(F)F)C(F)(F)F	0.01	0.0
Compound_550	COc1cc2c(cc1OC)ncc1c2c2ccc(c(c2nc1N)C)N	0.3	0.0
Compound_551	CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl	0.25	0.0
Compound_552	O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl	0.58	1.0
Compound_553	Oc1ccc(cc1)[C@@H]1Oc2cccc(c2[C@H]2[C@@H]1CCC2)O	0.88	1.0
Compound_554	Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O	0.89	1.0
Compound_555	COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CC(C1)(F)F	0.34	0.0
Compound_556	Oc1cc(O)c(cc1c1noc2c1cc(NCCN1CCOCC1)cc2)Cl	0.01	0.0
Compound_557	COc1c(C)cnc(c1C)Cn1cnc2c1nc(N)nc2Cl	0.12	0.0
Compound_558	CCNC(=O)c1noc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O	0.02	0.0
Compound_559	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(Cl)c(cc1O)O	0.01	0.0
Compound_560	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c(cc1O)O)C(C)(C)C	0.0	0.0
Compound_561	O=CN(CCOc1cccc(c1)C(=O)c1ccccc1)O	0.23	0.0
Compound_562	O=CN(CCCc1cccc(n1)C)O	0.33	0.0
Compound_563	Cc1ccc(cc1)n1cc(c2c1cccc2)CNCC1CCCCC1	0.03	0.0
Compound_564	CCC[C@]1(C)SC(=NC1=O)NC1CCCCCCC1	0.14	0.0
Compound_565	ONC(=O)/C=C/c1ccc(cc1Cl)Cl	0.55	1.0
Compound_566	CCCCCCCOc1cccc(c1)C(=O)O	0.98	1.0
Compound_567	Oc1ccc2c(c1)sc(n2)C1=NC(=O)CS1	0.39	0.0
Compound_568	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)n1ccc(=O)[nH]c1=O	0.0	0.0
Compound_569	O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N	0.01	0.0
Compound_570	CCC/C=C/C=CCCCCCCCCCO	0.98	1.0
Compound_571	OC(=O)COC(=O)NC12CCC(CC1)[C@@H]1[C@H]2C(=O)N(C1=O)c1ccc(cc1)NC(=O)C	0.01	0.0
Compound_572	OC(=O)CCc1c[nH]c(c1CC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)C	0.01	0.0
Compound_573	OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1	0.02	0.0
Compound_574	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[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	0.18	0.0
Compound_575	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@H](O)C)Cc1ccccc1)C)OCc1ccccc1	0.01	0.0
Compound_576	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_577	OC(=O)/C=C(/C=C/C[C@]1(C)CC2=C(C1=C)CCCC2(C)C)\C	0.27	0.0
Compound_578	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2OP(=O)(O)O)COP(=O)(O)O	0.02	0.0
Compound_579	O[C@@H]1[C@H](O)[C@H](N[C@H]1c1c[nH]c2c1nc[nH]c2=O)COP(=O)(O)O	0.01	0.0
Compound_580	OC[C@H]1N[C@@H](C[C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)OS(=O)(=O)O)C(=O)NCCS(=O)(=O)O	0.03	0.0
Compound_581	C[C@H]([C@@H](/C(=N/S(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)/O)N)O	0.09	0.0
Compound_582	CO[C@@]([C@H]1OCC(=C)C(=N1)C(=O)O)(NC(=O)[C@H](c1ccc(cc1)O)C(=O)O)C=O	0.02	0.0
Compound_583	CCCCCCCCCCOC[C@H](O[P@](=O)(OC)O)COCC(F)(F)F	0.95	1.0
Compound_584	OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)F	0.01	0.0
Compound_585	OCc1ccc(cc1)NC(=N)N	0.08	0.0
Compound_586	O=C[C@H]([C@H]1SCC(=C)C(=N1)C(=O)O)NC(=O)C(=NOC(C(=O)O)(C)C)c1csc(n1)N	0.01	0.0
Compound_587	NCC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C	0.01	0.0
Compound_588	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C	0.01	0.0
Compound_589	CON=C(c1csc(n1)N)C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(=O)O)C=O	0.01	0.0
Compound_590	CCCCCCC[C@H](C[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O	0.59	1.0
Compound_591	CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.71	1.0
Compound_592	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2)COP(=O)(O)O	0.02	0.0
Compound_593	ON=C(N1CCC(CC1)CNC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)N	0.02	0.0
Compound_594	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_595	O[C@@H]1[C@@H](CO[P@@](=O)(C[P@@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.03	0.0
Compound_596	CCCCCCCCO[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO	0.75	1.0
Compound_597	SCCCNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C1CCCCC1)NC(=N)N)C	0.11	0.0
Compound_598	CCCCn1c2nc([nH]c2c(=O)n(c1=O)CC=C)Cc1ccc(cc1)NC(=O)C	0.01	0.0
Compound_599	O=C(CO[P@@](=O)([C@@H](Cc1ccccc1)NC(=O)CCCC(=O)O)O)NCCc1ccccc1	0.05	0.0
Compound_600	CCCCCCCC=CC(=O)SCCNC(=O)C	0.09	0.0
Compound_601	CCCCCCCCOC[C@@H](O[P@@](=O)(CCCCCCC)O)CO[P@](=O)(OCCN)O	0.11	0.0
Compound_602	Brc1nc(Cl)c2c(n1)nc[nH]2	0.45	0.0
Compound_603	OCC([C@H](C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)(C)C	0.02	0.0
Compound_604	OC[C@H]1NC(=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	0.01	0.0
Compound_605	NC(=Nc1scc(n1)c1ccc(s1)CNc1nc2c([nH]1)cccc2)N	0.11	0.0
Compound_606	CCCCn1c2nc([nH]c2c(=O)n(c1=O)Cc1ccccc1F)Cc1ccc(cc1)NC(=O)C	0.01	0.0
Compound_607	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(nc1=O)N	0.0	0.0
Compound_608	CCCO[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O	0.02	0.0
Compound_609	O[C@H](c1ccc(cc1)N(=O)=O)CN=N#N	0.35	0.0
Compound_610	c1ccc(nc1)c1[nH]ncc1c1ccnc2c1cccc2	0.61	1.0
Compound_611	CCCCCCCC(=O)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.55	1.0
Compound_612	Nc1ccc2c(c1)c(=O)[nH]c(n2)N	0.09	0.0
Compound_613	CCCNC(=O)[C@H](CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](CC)C)O	0.01	0.0
Compound_614	O=C[C@@H]([C@H]1CCC[C@@H]1O)CCCCC(=N)N	0.03	0.0
Compound_615	CSCC[C@@H](C(c1nccs1)(O)O)N	0.03	0.0
Compound_616	S[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)Cc1ccccc1	0.02	0.0
Compound_617	OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N	0.0	0.0
Compound_618	COc1cc(NC(=N)NC(=N)N)cc(c1)OC	0.16	0.0
Compound_619	n1ccc(cc1)Nc1ccc(cc1)NCCc1c[nH]c2c1cccc2	0.45	0.0
Compound_620	O=C([C@H](Cc1c[nH]c2c1cccc2)N)O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O	0.02	0.0
Compound_621	OC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)C(=O)N)[C@@H]([C@H]([C@H]1O)O)O	0.02	0.0
Compound_622	CCOc1ccccc1Sc1ccc(cc1N(=O)=O)c1ccnc(c1)N1CCN(CC1)C(=O)C	0.08	0.0
Compound_623	Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br	0.19	0.0
Compound_624	O=C[C@@H](NC(=O)[C@H](c1cccs1)CCCCNC(=O)c1ccc2c(n1)c(O)ccc2)CC(=O)O	0.01	0.0
Compound_625	CCNS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.14	0.0
Compound_626	O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)C(C)C	0.04	0.0
Compound_627	Nc1nc2c(C)cccc2c(=O)[nH]1	0.08	0.0
Compound_628	O=C(CP(=O)(O)O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.02	0.0
Compound_629	OC[C@H]1O[C@@H](OCCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.49	0.0
Compound_630	CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@@H]1O)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO	0.57	1.0
Compound_631	ONC(=N)NC[C@@H](C(=O)O)N	0.05	0.0
Compound_632	COc1ccc(cc1)c1c(C)c(ccc1S(=O)(=O)C)C(=O)c1cnn(c1O)C(C)(C)C	0.48	0.0
Compound_633	OC[C@@H](C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)N	0.01	0.0
Compound_634	O[C@H]1C=C(O[C@H]([C@@H]1OS(=O)(=O)O)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)C(=O)O	0.08	0.0
Compound_635	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1OC(=C[C@@H]([C@H]1OS(=O)(=O)O)O)C(=O)O)O)NS(=O)(=O)O	0.03	0.0
Compound_636	OC[C@H]1O[C@H](O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1F)O)O	0.01	0.0
Compound_637	OC[C@H]1O[C@H](O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@H]([C@H]([C@@H]1O)O)O	0.0	0.0
Compound_638	CC([C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)Br)C	0.82	1.0
Compound_639	Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@@H]2[C@H]1O[P@@](=O)(O2)O)CO[P@](=O)(OP(=O)(O)O)O	0.01	0.0
Compound_640	ONC(=O)c1ccc(cc1)c1cc(NC(=O)c2ccc(cc2)C)cc(c1)C(=O)N(C)C	0.6	1.0
Compound_641	NCCNC(=O)[C@@H](N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N)CC(C)C	0.04	0.0
Compound_642	O[C@H]1CN2[C@@H](C1)[C@H]1[C@@H]([C@@H]2c2ccc(cc2)C(=N)N)C(=O)N(C1=O)Cc1ccc2c(c1)OCO2	0.01	0.0
Compound_643	O[C@@H]1[C@@H](CO[P@](=O)(C[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.01	0.0
Compound_644	CC(c1nc2c([nH]1)nc(nc2OCC1CCCCC1)N)C	0.14	0.0
Compound_645	O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)[C@H](COP(=O)(O)O)O	0.03	0.0
Compound_646	O=C(Nc1[nH]nc(c1)C(C)(C)C)Nc1ccc(c(c1)COc1cccnc1)Cl	0.02	0.0
Compound_647	CCCCCCCCOCCOCCOCCOCCOCCO	0.97	1.0
Compound_648	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(nc1=O)N	0.0	0.0
Compound_649	CNCC(=O)c1nnc(o1)C(C)(C)C	0.12	0.0
Compound_650	C[C@@H](C(=O)c1nnc(o1)C(C)(C)C)N	0.63	1.0
Compound_651	N#Cc1cc(O)cc2c1oc(c2)c1ccc(cc1)O	0.99	1.0
Compound_652	N#CCc1cc(O)cc2c1oc(c2)c1ccc(cc1)O	0.87	1.0
Compound_653	OC[C@H]1O[C@@H](NP(=O)(OC)OC)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_654	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.04	0.0
Compound_655	OC[C@H]1O[C@@H](c2nnc(o2)C)[C@@H]([C@H]([C@@H]1O)O)O	0.04	0.0
Compound_656	OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O	0.01	0.0
Compound_657	CNC(=O)[C@@H](N1CCC(=O)N([C@H](C1=O)CC(C)C)Cc1cnc2c(c1)cccc2)Cc1ccc2c(c1)cccc2	0.02	0.0
Compound_658	Cc1ccc(cc1)CCc1c2[nH]cnc2cc2c1nc(N)[nH]c2=O	0.05	0.0
Compound_659	COc1ccc(cc1)CCc1c2[nH]cnc2cc2c1nc(N)[nH]c2=O	0.02	0.0
Compound_660	CCc1cc(c(cc1O)O)c1n[nH]cc1c1c[nH]cn1	0.07	0.0
Compound_661	Oc1ccc(cc1)[C@@H]1[C@@H](Oc2c([C@H]1C)cc(cc2)O)c1ccc(cc1)OCCN1CCCC1	0.13	0.0
Compound_662	CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O	0.01	0.0
Compound_663	CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C	0.05	0.0
Compound_664	CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NC(=O)c1ccc(cc1)N(=O)=O)C	0.2	0.0
Compound_665	CCOCn1oc(=O)c(c1c1ccnc(n1)Oc1ccccc1O)c1ccc(cc1)F	0.01	0.0
Compound_666	O=C(Cc1c(Cl)ccc(n1=O)NCC(c1ccccn1=O)(F)F)N[C@@H](c1cccc(c1)Cl)C	0.01	0.0
Compound_667	Oc1ccc(cc1)C1=C(Br)c2c(C1=O)cc(cc2)O	0.83	1.0
Compound_668	SC[C@H](c1cccc(c1)NC(=N)N)C(=O)O	0.02	0.0
Compound_669	O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1nc(N)nc2O)CO[P@@](=O)(OP(=O)(O)O)O	0.01	0.0
Compound_670	ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C	0.08	0.0
Compound_671	O=C1O[C@]2(CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)C(=O)N)CCC1(C)C	0.06	0.0
Compound_672	CN1CCN(CC1)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)NC(=O)c1cccnc1	0.0	0.0
Compound_673	NCC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C	0.02	0.0
Compound_674	Clc1ccc2c(c1)cc(o2)C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F	0.51	1.0
Compound_675	NC[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)N	0.03	0.0
Compound_676	COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)O[P@@](=O)(c1ccccc1)O	0.01	0.0
Compound_677	S=C1S[C@@H](C(=O)N1NS(=O)(=O)c1cccs1)Cc1ccc(c(c1)Cl)Cl	0.5	0.0
Compound_678	NCC1CCN(CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1	0.01	0.0
Compound_679	Clc1ccc(c(c1)Cl)c1ccc(c(c1)C(=O)O)O	0.9	1.0
Compound_680	Nc1nc2cc3nc[nH]c3cc2c(=O)[nH]1	0.12	0.0
Compound_681	Cc1cc(cc(c1)C)Oc1c(CSCc2ccco2)c(C)[nH]c(=O)c1I	0.06	0.0
Compound_682	NCCCOc1ccc(cc1)c1cn[nH]c1c1cc(Cl)c(cc1O)O	0.06	0.0
Compound_683	O=C(Nc1ncc(s1)C(C)C)Cc1cccnc1	0.17	0.0
Compound_684	CC(c1cnc(s1)Nc1ccc(cc1)S(=O)(=O)N)C	0.4	0.0
Compound_685	NCCNC(=O)Cc1ccc(c(c1)Cl)OCc1ccc(cc1)C(C)C	0.03	0.0
Compound_686	O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)Nc1ccc(cc1)C(=O)C	0.1	0.0
Compound_687	FC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N	0.01	0.0
Compound_688	OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(Cc1ccc(cc1)I)O	0.3	0.0
Compound_689	CCNC(=O)c1n[nH]c(c1N1CCNCC1)c1cc(Cl)c(cc1O)O	0.01	0.0
Compound_690	OCc1cnc2c(n1)c(=O)[nH]c(n2)N	0.01	0.0
Compound_691	OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O)O)C	0.06	0.0
Compound_692	O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)Sc1ccccc1)C(=O)O	0.26	0.0
Compound_693	O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(NP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_694	O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O	0.12	0.0
Compound_695	OP(=O)(OCCNS(=O)(=O)c1ccc2c(c1)cccc2)O	0.1	0.0
Compound_696	FC(Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O)(F)F	0.24	0.0
Compound_697	Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N1CCN(CC1)C(=O)c1sc2c(c1)n(=O)ccc2	0.24	0.0
Compound_698	N#Cc1ccc(cc1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1ccccc1C	0.59	1.0
Compound_699	Cc1ccc(cc1)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)F	0.47	0.0
Compound_700	Cc1ccc(c(c1)C)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(s1)C(=O)C	0.35	0.0
Compound_701	CCCCCCCCC[C@H](CC(=O)O)O	0.17	0.0
Compound_702	NC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)C	0.02	0.0
Compound_703	OC(=O)C(NC(=O)c1ccc2c(c1)n1CCOc3c(c1c2C1CCCCC1)cccc3)(C)C	0.07	0.0
Compound_704	OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc2c1oc1c2cccc1)O)O	0.16	0.0
Compound_705	OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1	0.02	0.0
Compound_706	OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1ccc(cc1)c1ccccc1)O)O	0.03	0.0
Compound_707	OP(=O)(C(P(=O)(O)O)(COc1cccc(c1)c1cccc(c1)c1ccccc1)O)O	0.64	1.0
Compound_708	N[C@H](C(=O)N)Cc1ccccc1	0.03	0.0
Compound_709	CN1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1[nH]c2c(c1)cc(cc2)Cl	0.01	0.0
Compound_710	COc1cc(Nc2ncc3c(n2)n(cc3)c2ccccn2)cc(c1OC)OC	0.13	0.0
Compound_711	CC(=O)Oc1cc(/C=C/C(=O)NCCc2ccccc2)ccc1OC(=O)C	0.14	0.0
Compound_712	NCCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(cc1)OC	0.06	0.0
Compound_713	Fc1cccc(c1c1ccc(cc1)C(=O)O)F	0.93	1.0
Compound_714	Clc1cccc(c1c1nc2c(o1)cc(cc2)C(=O)O)Cl	0.82	1.0
Compound_715	Oc1c([nH]nc1c1nc2c([nH]1)cc(cc2)C(=N)N)c1ccccc1	0.02	0.0
Compound_716	NCC1(CC1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)N[C@H](C(F)(F)F)c1ccc(cc1)O	0.04	0.0
Compound_717	NCC1(CC1)NC(=O)[C@H](CS(=O)(=O)N1CCOCC1)N[C@H](C(F)(F)F)c1ccc(cc1)F	0.03	0.0
Compound_718	COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O)C)CC(C)C	0.05	0.0
Compound_719	COc1ccc(cc1)N(C(=O)Nc1ccccc1Cl)c1ccnc(n1)N[C@H](C(O)(C)C)C	0.05	0.0
Compound_720	CCCC[C@]12CCC(=O)C(=C2c2c(C1)cc(cc2)O)Br	0.49	0.0
Compound_721	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OCCc2sc(nc2C)C(=O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.07	0.0
Compound_722	COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C)N)O)C)CC(C)C	0.06	0.0
Compound_723	CCn1c(Nc2ccccc2Cl)nc2c1nc(nc2)Nc1c(F)cccc1F	0.64	1.0
Compound_724	Fc1ccccc1Nc1nc2c(n1C(C)C)nc(nc2)Oc1c(F)cccc1F	0.18	0.0
Compound_725	NC[C@H](Cc1ccc(cc1Cl)Cl)NC(=O)c1ccc(s1)c1ccnc(n1)NC	0.04	0.0
Compound_726	COC(=O)C(C(=O)OC)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O	0.51	1.0
Compound_727	Cc1onc(n1)C(c1noc(n1)C)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O	0.35	0.0
Compound_728	CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)NS(=O)(=O)O)CCNC(=O)OC(C)(C)C	0.17	0.0
Compound_729	NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)C#N	0.01	0.0
Compound_730	O=c1cc(/C=N/OCCO/N=C/c2ccc(cc2)C(=O)O)[nH]c(=O)[nH]1	0.01	0.0
Compound_731	NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1cc2ccccc2[nH]c1=O	0.0	0.0
Compound_732	C/C=C/C[C@@H](n1nnc(c1)[C@](C(C)C)(NC(=O)c1ccccc1)C)C(=O)C	0.5	0.0
Compound_733	CCCc1ccc(cc1C(F)(F)F)NC(=O)c1ccccc1NCc1ccc(=O)[nH]c1	0.02	0.0
Compound_734	CCc1ccc(cc1)NS(=O)(=O)O	0.36	0.0
Compound_735	OC(=O)CCn1c2ccc(cc2c2c1cc(c1ccccc1)c1c2c(=O)[nH]c1=O)O	0.02	0.0
Compound_736	OCCCn1c2ccc(cc2c2c1cc(c1ccccc1OC)c1c2c(=O)[nH]c1=O)O	0.01	0.0
Compound_737	C[C@@H](NC(=O)Cc1c([nH]c2c1cccc2)c1ccccc1)CCc1ccc(cc1)O	0.11	0.0
Compound_738	CCCC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO	0.06	0.0
Compound_739	O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)c1n[nH]c(n1)c1ccc(s1)Cl	0.03	0.0
Compound_740	CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(F)(F)F)c1cccs1)C(=O)O)C(=O)O)C	0.03	0.0
Compound_741	CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(C)(C)C)c1nccs1)C(=O)O)C(=O)O)C	0.06	0.0
Compound_742	Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1	0.03	0.0
Compound_743	N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2	0.05	0.0
Compound_744	CCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O	0.1	0.0
Compound_745	CCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H](C(=O)O)CCC(=O)O	0.1	0.0
Compound_746	O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)C=C(c1ccc(s1)Cl)C	0.06	0.0
Compound_747	C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)CCc1ccc(s1)Cl)C(=O)N1CCOCC1	0.04	0.0
Compound_748	CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N	0.14	0.0
Compound_749	OCCCn1c(NC(=O)c2cccc(c2)N(=O)=O)nc2c1ccc(c2)OC(=O)C(C)(C)C	0.01	0.0
Compound_750	O=C1CN(S(=O)(=O)N1)c1csc(c1Cl)c1ccccc1	0.43	0.0
Compound_751	O/N=C/c1ccc(c2c1cccc2)c1ccc(cc1)O	0.32	0.0
Compound_752	O[C@@H]1[C@@H](C=C(C[C@H]1O[C@](C(=O)O)(OP(=O)(O)O)C)C(=O)O)OP(=O)(O)O	0.02	0.0
Compound_753	N#CC1=C(c2cc(Cl)cc(c2)Cl)C(=O)N2[C@@]1(CCC2)Cc1ccc(cc1)C#N	0.2	0.0
Compound_754	CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](C1)S	0.47	0.0
Compound_755	O=c1[nH]ccc(c1c1nc2c([nH]1)c(C)cc(c2)n1cncc1)NCc1ccccn1	0.01	0.0
Compound_756	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCCCN1C(=O)c1ccccc1	0.01	0.0
Compound_757	O=C(C1CCCCC1)O/N=C/c1ccc(c(c1)F)O	0.15	0.0
Compound_758	OCCC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C	0.02	0.0
Compound_759	Cc1nc(Oc2ccc(cc2)n2ccnc2)nc(c1)Oc1ccc2c(c1)OCO2	0.18	0.0
Compound_760	O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1	0.0	0.0
Compound_761	ONC(=O)[C@@](C(F)(F)F)(CS(=O)(=O)c1ccc(cc1)Oc1ccccc1)N	0.17	0.0
Compound_762	CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1cn(c2)C(=O)Cc1cccs1	0.01	0.0
Compound_763	CCCCCCC#Cc1ccccc1/C=C/C(=O)O	0.21	0.0
Compound_764	CCNC(=O)N1CCC(CC1)Nc1ncc(c(n1)c1c[nH]c2c1cccc2)Cl	0.03	0.0
Compound_765	OC(=O)C(Oc1ccc(cc1)CNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F)(C)C	0.09	0.0
Compound_766	Fc1ccc(cc1)c1n[nH]cc1c1ccncc1	0.45	0.0
Compound_767	Clc1ccc(s1)C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O	0.01	0.0
Compound_768	Oc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C	0.44	0.0
Compound_769	NC(=O)Nc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C	0.04	0.0
Compound_770	C[C@H]1CCc2cc(COC(=O)[C@](Cc3cc(CC1)ccc3)(C)N)cc(n2)N(S(=O)(=O)C)C	0.04	0.0
Compound_771	NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)CCCc1ccccc1)O	0.06	0.0
Compound_772	O[C@@H]1[C@@H](COS(=O)(=O)N=C([C@H](Cc2ccc(cc2)O)N)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.12	0.0
Compound_773	NC(=N)Nc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)(CCCc1ccccc1)O	0.02	0.0
Compound_774	NCc1cccc(c1)[C@@H](C(=O)O)O[P@@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O	0.03	0.0
Compound_775	NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O	0.07	0.0
Compound_776	NCc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)CCc1ccccc1)O	0.06	0.0
Compound_777	NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)c1ccccc1)O	0.11	0.0
Compound_778	CCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.56	1.0
Compound_779	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)CCOCc1cc(F)cc(c1)F)C	0.35	0.0
Compound_780	CNC(=O)CCC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccco1)CC1CC1)O)Cc1ccccc1	0.05	0.0
Compound_781	c1ccc(cc1)Nc1nc(Nc2ccccc2)n2c(n1)ccn2	0.63	1.0
Compound_782	N#Cc1cnn2c1nc(NCC1CCCCC1)nc2Nc1ccccc1	0.02	0.0
Compound_783	N#Cc1cnn2c1nc(NCc1ccc(cc1)Cl)nc2Nc1ccccc1	0.13	0.0
Compound_784	CCN1CCN(CC1)c1nc(Nc2ccccc2)n2c(n1)c(C#N)cn2	0.0	0.0
Compound_785	N#Cc1cnn2c1nc(Nc1ccccc1)nc2NCCc1cnc[nH]1	0.03	0.0
Compound_786	N#Cc1cnn2c1nc(Nc1cccc(c1)NC(=O)C)nc2Nc1ccccc1	0.04	0.0
Compound_787	Clc1ccccc1Cc1ccc(o1)C(=O)O	0.84	1.0
Compound_788	OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NCc1ccccc1	0.37	0.0
Compound_789	OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NC1CCCCC1	0.04	0.0
Compound_790	C[C@H](C(=O)O)NC(=O)CCS	0.03	0.0
Compound_791	Cc1nc(N)nc(c1)C#Cc1ccccc1CNn1ccoc1=O	0.03	0.0
Compound_792	Oc1c(C)cc(cc1C)c1nc2c(o1)cccc2	0.94	1.0
Compound_793	Oc1c(Br)cc(cc1Br)c1nc2c(o1)cccc2	0.98	1.0
Compound_794	Cc1cc(C)cc(c1)c1nc2c(o1)cccc2	0.8	1.0
Compound_795	OCCCc1cccc2c1[nH]cc2CN(C)C	0.01	0.0
Compound_796	COc1ccccc1c1c[nH]c2c1cc(cn2)c1cncc(c1)C(=O)N(C)C	0.02	0.0
Compound_797	COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O	0.93	1.0
Compound_798	Oc1ccc(cc1)c1cnc2c(c1)n(C)c(n2)N	0.39	0.0
Compound_799	Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCc1cccc2c1cccc2	0.06	0.0
Compound_800	CCOP(=O)(Oc1ccc(cc1)OC)OCC	0.99	1.0
Compound_801	NC(=N)Nc1ccc(cc1)CC(=O)c1ccccc1	0.13	0.0
Compound_802	NCc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CCN(CC1)C	0.03	0.0
Compound_803	OC(=O)C[C@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)Cc1cccc2c1cccc2	0.04	0.0
Compound_804	CC([C@H]1SC(=NC1=O)Nc1ccccc1F)C	0.17	0.0
Compound_805	CCCCCCCCCCCCSc1n[nH]nc1C(=O)O	0.1	0.0
Compound_806	OC(=O)[C@@H](CN(=O)=O)Cc1ccccc1	0.44	0.0
Compound_807	NC(=O)c1[nH]c2c(c1S(=O)(=O)N1CCCC1)cc(cc2)Br	0.17	0.0
Compound_808	Clc1cccc(c1)N(S(=O)(=O)c1ccc2=NC(=O)C(=c2c1)Cc1[nH]c(c(c1C)C)C)C	0.19	0.0
Compound_809	O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1	0.07	0.0
Compound_810	O[C@H]([C@@H](C(=O)O)O)c1ccc(cc1)F	0.14	0.0
Compound_811	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(Oc2ccccc2)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_812	CCCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O	0.13	0.0
Compound_813	N#Cc1ccc(cc1)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O	0.1	0.0
Compound_814	N#CCc1ccc(cc1)Nc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)cccc2	0.28	0.0
Compound_815	CNCc1ccc(cc1)c1ncnc2c1[nH]cn2	0.35	0.0
Compound_816	NCCc1ccc(cc1)c1c[nH]nc1C	0.04	0.0
Compound_817	CCN(C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2)CC	0.14	0.0
Compound_818	N[C@@H](Cc1ccccc1)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2	0.03	0.0
Compound_819	N[C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2	0.34	0.0
Compound_820	OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C	0.28	0.0
Compound_821	COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO	0.11	0.0
Compound_822	c1ccc(cc1)c1noc(c1)c1n[nH]cc1	0.49	0.0
Compound_823	COCCCN(C(=O)c1ccc(cc1)Cl)[C@H]1CCCN(C1)CCc1ccccc1	0.02	0.0
Compound_824	NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(OCC)ccc1OCC	0.01	0.0
Compound_825	NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(Cl)cc(c1)N1CCCCC1	0.05	0.0
Compound_826	NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(cc(c1OCC)Cl)N1CCCCC1	0.02	0.0
Compound_827	NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)Cc1ccc(cc1)Cl	0.02	0.0
Compound_828	Clc1ccc(cc1)CC1(N)CCN(CC1)c1ncnc2c1cc[nH]2	0.06	0.0
Compound_829	ONC(=O)c1ccc(s1)C(=O)N1CCn2c(C1)ncc2c1ccccc1	0.01	0.0
Compound_830	O=C(c1ccc(s1)C(C(F)(F)F)(O)O)N1CCn2c(C1)ncc2c1ccccc1	0.03	0.0
Compound_831	COc1cc(Nc2ncnc(n2)Nc2ccc(c(c2)Cl)OC)cc(c1OC)OC	0.83	1.0
Compound_832	COc1cc(Nc2nccc(n2)Nc2c(Cl)ccc3c2OCO3)cc(c1OC)OC	0.08	0.0
Compound_833	CCCCCCCCCCCC[P+](CC(P(=O)(O)O)P(=O)(O)O)(C)C	0.19	0.0
Compound_834	O=C1CCCCOc2ccc(C[C@H](NC(=O)[C@@H](N1)C(C)C)C(=O)O)cc2	0.01	0.0
Compound_835	OC[C@H](C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C	0.15	0.0
Compound_836	CCCOc1ccnc2c1c(c[nH]2)c1ccnc(n1)N	0.62	1.0
Compound_837	COc1ccnc2c1c(c[nH]2)c1ccnc(n1)N	0.62	1.0
Compound_838	COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=O)N)O[C@@H](c1ccccc1Cl)C	0.1	0.0
Compound_839	OCCCNCCS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.03	0.0
Compound_840	COc1ccccc1n1c(CSc2ncnc3c2[nH]cn3)nc2c(c1=O)c(Cl)ccc2	0.01	0.0
Compound_841	CS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1	0.01	0.0
Compound_842	Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1cccc(c1)C(F)(F)F	0.01	0.0
Compound_843	Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1ccc2c(c1)NCC2(C)C	0.01	0.0
Compound_844	O=CNc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1Cl	0.77	1.0
Compound_845	COc1cc2c(ccnc2cc1OC)Oc1ccc2c(c1)cccc2C(=O)NC1CC1	0.06	0.0
Compound_846	FC(c1cccc(c1)c1nnc2n1nc(cc2)NC1CCCCC1)(F)F	0.01	0.0
Compound_847	CC(NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(ccc2)Nc1ccccn1)(C)C	0.03	0.0
Compound_848	O=C(Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2)NC(=O)Cc1ccc(cc1)F	0.01	0.0
Compound_849	Cc1nnc(o1)c1ccc(c(c1)c1ccc(cc1)C(=O)NCC1CC1)C	0.01	0.0
Compound_850	O=Cc1scc(n1)c1ccc2c(c1)nccc2Nc1cc(O)ccc1C	0.51	1.0
Compound_851	N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)NCCc1cccnc1	0.3	0.0
Compound_852	Fc1ccccc1c1nccc(c1)c1cc2c([nH]1)CCNC2=O	0.01	0.0
Compound_853	Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)cc[nH]2	0.02	0.0
Compound_854	Clc1c[nH]c2c1c(ncn2)N1CCc2c(C1)nc[nH]2	0.03	0.0
Compound_855	Cc1n[nH]c(n1)c1ccccc1Nc1ncnc2c1cc[nH]2	0.38	0.0
Compound_856	Oc1ccc(cc1)Cc1nnc2n1nc(cc2)c1ccccc1	0.04	0.0
Compound_857	CC[C@@H](Nc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)n(cn2)C(C)C)CO	0.01	0.0
Compound_858	O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2	0.01	0.0
Compound_859	O=C(c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl)NC1CCNCC1	0.01	0.0
Compound_860	Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F	0.04	0.0
Compound_861	Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1	0.04	0.0
Compound_862	Clc1cncc(n1)Nc1ccc(cc1)S(=O)(=O)N	0.01	0.0
Compound_863	CC(Nc1nc2c(s1)cc(cc2)c1ocnc1c1ccccc1F)C	0.08	0.0
Compound_864	O=C(c1n[nH]cc1NC(=O)c1c(F)cccc1F)N[C@H]1CCCNC1	0.0	0.0
Compound_865	CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(cc1)F	0.06	0.0
Compound_866	CNC(=O)c1nccc(c1)Oc1ccc2c(c1)[nH]c(n2)Nc1ccc(c(c1)C(F)(F)F)Cl	0.04	0.0
Compound_867	C[C@@H](Cc1ccccc1)/N=C/C(Cl)(Cl)Cl	0.79	1.0
Compound_868	CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cc1)F)C	0.01	0.0
Compound_869	S=C1S/C(=C\c2cccc(c2O)N(=O)=O)/C(=O)N1Cc1ccccc1	0.55	1.0
Compound_870	Nc1cccc(c1C)Cn1ccc(cc1=O)OCCc1cccs1	0.01	0.0
Compound_871	Oc1ccc(cc1)c1csc(n1)N	0.91	1.0
Compound_872	COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)OC)C)C	0.89	1.0
Compound_873	CCOC(=O)/C=C\1/S[C@@H](C(=O)N1C)N1CCCCC1	0.03	0.0
Compound_874	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Cl)c(nc1=O)N	0.0	0.0
Compound_875	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cc(I)c(nc1=O)N	0.01	0.0
Compound_876	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1ccc(=O)[nH]c1=O	0.0	0.0
Compound_877	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1nnn2)O	0.02	0.0
Compound_878	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(nc1=O)N	0.0	0.0
Compound_879	O=C(N[C@H](C(=O)N)Cc1ccc(cc1)NC(=N)N)CSc1ccc(cc1)Cl	0.05	0.0
Compound_880	CCN=O	0.69	1.0
Compound_881	O/N=C/Nc1nccc(n1)c1sc(nc1C)C	0.15	0.0
Compound_882	O=c1[nH]cnc2c1c1CCCCc1s2	0.06	0.0
Compound_883	Nc1nc2NCC(=Nc2c(=O)[nH]1)CO	0.02	0.0
Compound_884	CSc1[nH]nc(n1)c1ccc(cc1)Cl	0.88	1.0
Compound_885	O=C1NC(=O)c2c(/C/1=C/Nc1ccc(cc1)CN1CCCC1)cc(cc2)Br	0.01	0.0
Compound_886	CNc1nc(N)[nH]c(=O)c1N(=O)=O	0.15	0.0
Compound_887	O=c1[nH]c2cc(N(=O)=O)c(cc2nc1O)N(=O)=O	0.1	0.0
Compound_888	ON=C1/C(=C\2/C(=O)Nc3c2ccc(c3)Br)/Nc2c1cccc2	0.17	0.0
Compound_889	Oc1ccc(cc1)/N=C/1\C(=O)Nc2c1cccc2	0.15	0.0
Compound_890	Cc1nc2c(O)cccc2c(=O)[nH]1	0.03	0.0
Compound_891	Nc1nc(O)c(c(=O)[nH]1)N	0.06	0.0
Compound_892	Oc1cccnc1c1nc2c([nH]1)ccc(c2)C(=N)N	0.01	0.0
Compound_893	OC[C@H]([C@@H]([C@H](C=O)O)O)O	0.33	0.0
Compound_894	O=N(=O)O[C@H]([C@H](ON(=O)=O)CON(=O)=O)CON(=O)=O	0.72	1.0
Compound_895	Clc1ccc(cc1)C12C[C@@H]3C[C@H](C1)CC(C2)(C3)C(=O)NCc1ccncc1	0.24	0.0
Compound_896	O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4[C@@H]2O[C@H](n3c3c1cccc3)CC2	0.02	0.0
Compound_897	Nc1nc2N=CCc2c(=O)[nH]1	0.07	0.0
Compound_898	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ccnc2N	0.01	0.0
Compound_899	Nc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C	0.02	0.0
Compound_900	O[S@@](=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC[S@@](=O)O	0.29	0.0
Compound_901	Fc1ccc(cc1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)[S@@](=O)C	0.53	1.0
Compound_902	O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1ccc2c(c1)c(N)ncc2	0.08	0.0
Compound_903	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2N	0.03	0.0
Compound_904	NC1=NCCS1	0.1	0.0
Compound_905	S=C(Nc1ccc(cc1)Br)OCCN1C(=O)c2c(C1=O)cccc2	0.19	0.0
Compound_906	CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C	0.01	0.0
Compound_907	N#Cc1ccc(cc1)NC(=S)/N=C(\Cc1c(Cl)cccc1Cl)/N	0.29	0.0
Compound_908	N#C/C=C/c1cccc(c1)Oc1c(CC)c(C)[nH]c(=O)c1I	0.7	1.0
Compound_909	CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C	0.03	0.0
Compound_910	Clc1ccc2c(c1)c(OC1CCCCC1)c(c(=O)[nH]2)C(C)C	0.08	0.0
Compound_911	O=C(c1cccnc1NCc1ccncc1)Nc1ccc2c(c1)NCC2(C)C	0.02	0.0
Compound_912	Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2c1ccc(c2)Oc1ccnc(c1)c1ncc([nH]1)C(F)(F)F	0.04	0.0
Compound_913	Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F	0.01	0.0
Compound_914	NN[C@@H](COc1ccccc1)C	0.51	1.0
Compound_915	NN[C@H](CCc1ccc2c(c1)OCO2)C	0.85	1.0
Compound_916	CCCCCC[C@H](NN)C	0.89	1.0
Compound_917	NC(Nc1cc(ccc1NC(=O)C)C(=O)O)N	0.06	0.0
Compound_918	NC(N(CC(=O)O)C)N	0.06	0.0
Compound_919	NCCCCCCCNC(N)N	0.54	1.0
Compound_920	NCc1ccc(cc1)N[C@@H](N[C@@H](c1ccccc1)C)NCC(O)O	0.07	0.0
Compound_921	COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F	0.0	0.0
Compound_922	N[C@H](C(=O)O)CN	0.03	0.0
Compound_923	OC(=O)COCCN1CCN(CC1)[C@@H](c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_924	OC(=O)CCCCC[C@H]([C@@H](N)C)N	0.03	0.0
Compound_925	COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC	0.0	0.0
Compound_926	COCCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OC/C=C/c1ccccc1)C	0.1	0.0
Compound_927	COc1ccccc1N1CCN(CC1)C[C@H](COc1cccc2c1cccc2)O	0.0	0.0
Compound_928	COCCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.02	0.0
Compound_929	O[C@@H](CN1CCOCC1)COc1cc(C)ccc1C	0.01	0.0
Compound_930	COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)O	0.88	1.0
Compound_931	Cc1cnc(nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1	0.0	0.0
Compound_932	COc1cc(Nc2nccc(n2)N(c2ccc3c(c2)[nH]nc3C)C)cc(c1OC)OC	0.22	0.0
Compound_933	C#CCN[C@H]1CCc2c1cccc2	0.02	0.0
Compound_934	CCOC(=O)c1c(CSc2ccccc2)n(c2c1c(CN(C)C)c(O)c(c2)Br)C	0.07	0.0
Compound_935	CCOc1ccc(cc1)c1c(C#N)c(N)nc2c1c(N)c(s2)C(=O)N	0.1	0.0
Compound_936	CC(n1nc(c2c1ncnc2N)c1ccc2c(c1)cccn2)C	0.16	0.0
Compound_937	Nc1ncnc2c1c(nn2C1CCCC1)c1cnc2c(c1)cc[nH]2	0.07	0.0
Compound_938	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1	0.01	0.0
Compound_939	O=C(c1ccc(c(c1)Nc1cncc(c1)C(=O)N)C)Nc1cccc(c1)C(F)(F)F	0.05	0.0
Compound_940	Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCCN1CCOCC1)C(=O)NC1CC1	0.01	0.0
Compound_941	Nc1ncccc1OCc1cccc2c1cccc2	0.64	1.0
Compound_942	Nc1ccc(cn1)NC(=O)c1cc(ccc1C)C(=O)NCCC1CCCC1	0.01	0.0
Compound_943	Fc1ccc(cc1)n1cccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2	0.0	0.0
Compound_944	O=C(Nc1ccc(c(c1)F)Oc1ccnc(c1)N)NC(=O)Cc1ccc(cc1)F	0.01	0.0
Compound_945	O=C(c1cccnc1NCc1ccncc1)Nc1ccc(cc1)Oc1ccccc1	0.06	0.0
Compound_946	Nc1nc(OCC2CCCCC2)c2c(c1)[nH]cn2	0.15	0.0
Compound_947	NC(=O)CCc1cccc(c1)n1nc(c2c1cc(nc2)N[C@H](c1ccccc1)C)C	0.12	0.0
Compound_948	O=C(c1ccco1)Nc1cccc(c1)c1n[nH]c2c1cc(cc2)c1n[nH]cn1	0.09	0.0
Compound_949	O=C(c1c(Cl)ccc2c1onc2Nc1cccc(c1)C(F)(F)F)Nc1cncnc1	0.01	0.0
Compound_950	Cc1noc(c1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl	0.02	0.0
Compound_951	NS(=O)(=O)c1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.13	0.0
Compound_952	Oc1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.09	0.0
Compound_953	C1CCC(CC1)COc1nc(Nc2ccccc2)nc2c1nc[nH]2	0.14	0.0
Compound_954	O=C1N=c2c(=C1/N=N/c1ccc(cc1)S(=O)(=O)N)cc(cc2)Br	0.06	0.0
Compound_955	c1nc(NC2CC2)nc(c1)c1cnn2c1cccn2	0.05	0.0
Compound_956	Nc1nccc(n1)c1c2c(=O)cc[nH]c2n2c1ccnc2N	0.02	0.0
Compound_957	CN(C(=O)c1[nH]cc(c1)c1n[nH]cc1c1ccccc1)C	0.05	0.0
Compound_958	Clc1cccc(c1)c1c[nH]nc1c1c[nH]c(c1)C(=O)NCc1ccccc1	0.06	0.0
Compound_959	OC[C@H](c1ccc(c(c1)Cl)F)NC(=O)c1[nH]cc(c1)c1[nH]ncc1c1cccc(c1)Cl	0.24	0.0
Compound_960	CN(c1ccc(cc1)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1)C	0.12	0.0
Compound_961	Nc1ncnc2c1c(nn2C)c1ccc2c(c1)cccc2	0.14	0.0
Compound_962	O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)C(F)(F)F	0.02	0.0
Compound_963	NS(=O)(=O)c1ccc2c(c1)CNCC2	0.02	0.0
Compound_964	O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1	0.02	0.0
Compound_965	CCOc1cc(N)c(cc1C(=O)NC[C@@H]1OCCN(C1)Cc1ccc(cc1)F)Cl	0.01	0.0
Compound_966	CN1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O	0.03	0.0
Compound_967	CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@@H]1C)c(n3)S)C	0.05	0.0
Compound_968	O=C(c1ccc2c(c1)cc[nH]2)N1CCN(CC1)C1c2ccccc2c2c1cccc2	0.03	0.0
Compound_969	Cn1c(nc(c1c1ccnc(n1)N[C@H](c1ccccc1)C)c1cccc(c1)C(F)(F)F)C1CCNCC1	0.02	0.0
Compound_970	OC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)OC(=O)C(C)(C)C	0.04	0.0
Compound_971	OC(=O)CN([C@H](C(=O)O)COCc1ccccc1)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_972	CN1CCN(CC1)CCCCN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(cc1)Cl	0.0	0.0
Compound_973	OC(=O)c1ccccc1NC1CCCCC1	0.01	0.0
Compound_974	O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)OCCN1CCOCC1	0.0	0.0
Compound_975	CN1CCN(CC1)/C=C\1/N=C2N(C1=O)c1ccc(cc1C(=NC2)c1ccccc1Cl)N(=O)=O	0.01	0.0
Compound_976	COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F	0.0	0.0
Compound_977	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCCOc5cc4c(c3Cn1c2=O)CN1CCN(CC1)C	0.02	0.0
Compound_978	ONC(=O)/C=C/c1ccc(cc1)CNCCc1c(C)[nH]c2c1cccc2	0.02	0.0
Compound_979	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCCc1ccccc1	0.01	0.0
Compound_980	N[C@@H]1CCC=NC1	0.02	0.0
Compound_981	Cc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C	0.66	1.0
Compound_982	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCC1(OCCO1)c1ccccc1	0.01	0.0
Compound_983	CCCN1CCC(CC1)c1cccc(c1)S(=O)(=O)C	0.17	0.0
Compound_984	C#CCN(CCCOc1ccc(cc1Cl)Cl)C	0.07	0.0
Compound_985	COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F	0.0	0.0
Compound_986	CCOc1ccc(cc1)C[C@H](N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_987	C=CC(=O)Nc1cc2c(ncnc2cc1C#CC(N1CCN(CC1)C)(C)C)Nc1ccc(c(c1)Cl)F	0.01	0.0
Compound_988	CCN1CCN(CC1)Cc1ccc(cc1)c1cc2c([nH]1)ncnc2N[C@@H](c1ccccc1)C	0.03	0.0
Compound_989	SC[C@@H](C(=O)OCC)NCCN[C@H](C(=O)OCC)CS	0.04	0.0
Compound_990	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nccc(n1)c1cccnc1	0.02	0.0
Compound_991	C=CCc1cccc(c1O)/C=N/NC(=O)CN1CCN(CC1)Cc1ccccc1	0.0	0.0
Compound_992	C[C@@H]([C@H]1N[C@H](C(=O)N1CC(=O)O)CN)N	0.0	0.0
Compound_993	NCCN1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C	0.41	0.0
Compound_994	SCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O	0.02	0.0
Compound_995	N#Cc1nc(NC2CCCCC2)c2c(n1)n(CCN1CCN(CC1)C)cn2	0.01	0.0
Compound_996	Clc1ccc2c(c1)[C@@H](C[C@H]2c1ccccc1)N1CCN(C(C1)(C)C)C	0.01	0.0
Compound_997	CN([C@H]1CCN(C1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cncnc1)C)C	0.02	0.0
Compound_998	O=C(N1CCC(C1)(F)F)[C@H]1NC[C@H](C1)N1CCN(CC1)c1ncccn1	0.03	0.0
Compound_999	N1CCN(CC1)CCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1	0.01	0.0
Compound_1000	N1CCN(CC1)CCNc1ccnc2c1c(c1ccccc1)c(o2)c1ccccc1	0.0	0.0