Index	SMILES	Probability	Label
Compound_1	Cc1cc(OP(=O)(O)O)c2c(c1OP(=O)(O)O)cccc2	0.77	1.0
Compound_2	CNCC/C=C/c1cccnc1	0.01	0.0
Compound_3	COc1cc(C=Cc2ccc(c(c2)OP(=O)(O)O)OC)cc(c1OC)OC	0.62	1.0
Compound_4	CC[C@@H](c1ccccc1)NC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1	0.35	0.0
Compound_5	CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)cccc2OCC(=O)O	0.04	0.0
Compound_6	ONC(=O)CCCCCCC(=O)Nc1ccccc1	0.11	0.0
Compound_7	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)O	0.08	0.0
Compound_8	Fc1ccc(cc1)c1cc(OCCCCCN2CCCCC2)nc(n1)C	0.06	0.0
Compound_9	ClCCN(S(=O)(=O)C)N(S(=O)(=O)C)C(=O)NC	0.12	0.0
Compound_10	COc1ccc(cc1)c1sc2c(c1Oc1ccc(cc1)OCCN1CCCCC1)ccc(c2)O	0.15	0.0
Compound_11	OC(=O)CCCC[C@H]1SSCC1	0.01	0.0
Compound_12	O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1	0.0	0.0
Compound_13	CCCC(=O)OCOC(=O)C(C)(C)C	0.93	1.0
Compound_14	CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(c(c2C)CC(=O)O)C	0.06	0.0
Compound_15	CNC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)Nc1nnc(s1)S	0.04	0.0
Compound_16	CCCNC(=N)NCCC[C@@H](C(=O)O)N	0.03	0.0
Compound_17	O=C([C@@](C(F)(F)F)(O)C)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O	0.45	0.0
Compound_18	CCN(CCNC(=O)c1ccc(c(c1)Cl)N)CC	0.03	0.0
Compound_19	C=CCN(CCCCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C	0.17	0.0
Compound_20	COc1ccc(c(c1)Cl)OCCCCCCn1cncc1	0.76	1.0
Compound_21	CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)NC(=O)[C@](C(F)(F)F)(O)C)C	0.35	0.0
Compound_22	CCN(S(=O)(=O)c1ccc(c(c1)C)NC(=O)[C@](C(F)(F)F)(O)C)c1ccccc1	0.32	0.0
Compound_23	OC(=O)[C@H](Oc1c(C)cc(cc1C)c1c2ccccc2c(c2c1c(C)c(s2)C)Br)Cc1ccccc1	0.74	1.0
Compound_24	Clc1cccc(c1)[C@H](CNCCNc1cccc(c1)c1cccc(c1)C(=O)O)O	0.0	0.0
Compound_25	COc1ccc(cc1NC(=O)N)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F	0.4	0.0
Compound_26	CCN(C1CCCCC1)CC=Cc1ccc(c(c1)Cl)C1CCCCC1	0.13	0.0
Compound_27	Clc1cnn(c1)CCCCN1CCN(CC1)c1ncccn1	0.03	0.0
Compound_28	C#CCO[C@H]1CN2CCC1CC2	0.01	0.0
Compound_29	COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C	0.01	0.0
Compound_30	CCOC/C=C/c1ccc(cc1)c1[nH]c(c(n1)c1ccc(cc1)NC(C)C)c1ccc(cc1)NC(C)C	0.12	0.0
Compound_31	CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1	0.04	0.0
Compound_32	OCC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C	0.01	0.0
Compound_33	O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC[C@H](C(=O)O)N	0.01	0.0
Compound_34	O=c1oc2cc(ccc2c2c1CCCCC2)OS(=O)(=O)N	0.08	0.0
Compound_35	CC(C[C@@H](C(=O)O)N[C@H](C(=O)O)Cc1cncn1Cc1cc(Cl)cc(c1)Cl)C	0.08	0.0
Compound_36	OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F	0.14	0.0
Compound_37	N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(=O)(=O)N	0.37	0.0
Compound_38	COC(=O)COc1cccc2c1c(C(=O)C(=O)N)c(n2Cc1ccccc1)CC	0.06	0.0
Compound_39	FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F	0.69	1.0
Compound_40	OC(=O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2c1cccc2	0.04	0.0
Compound_41	ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCO)/c1ccccc1	0.87	1.0
Compound_42	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C	0.36	0.0
Compound_43	OC(=O)C=C(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)C	0.52	1.0
Compound_44	OP(=O)(C(P(=O)(O)O)NC1CCCCCC1)O	0.03	0.0
Compound_45	Cc1ccc(c(c1)S(=O)(=O)O)N1CCNCC1	0.03	0.0
Compound_46	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCNC2	0.01	0.0
Compound_47	O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2c(O1)cccc2	0.02	0.0
Compound_48	C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1nc(F)nc2N	0.04	0.0
Compound_49	O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F	0.09	0.0
Compound_50	NCCNc1cc(c2ccc[nH]2)c2c3c1c(F)ccc3[nH]c2=O	0.01	0.0
Compound_51	Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1	0.0	0.0
Compound_52	Oc1ccc(cc1)CCNc1nc(SCCCc2ccc(cc2)Cl)nc(n1)N1CCNCC1	0.01	0.0
Compound_53	O=CN[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C(N)(C)C)Cc1c[nH]c2c1cccc2	0.04	0.0
Compound_54	Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1cccc(c1)C(F)(F)F	0.06	0.0
Compound_55	CCCCCC[C@@H](n1cnc2c1ncnc2N)[C@@H](O)C	0.06	0.0
Compound_56	O=C1CC(=O)N(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.02	0.0
Compound_57	O=C(CP(=O)(O)O)N[C@H](C(=O)O)CC(=O)O	0.01	0.0
Compound_58	CC(c1ccc(cc1)S(=O)(=O)O)(C)C	0.51	1.0
Compound_59	NC[C@@H](c1cccc(c1)C(F)(F)F)O	0.05	0.0
Compound_60	N[C@H](C(=O)O)C=C	0.07	0.0
Compound_61	C[N+](C1c2ccccc2c2c1cccc2)(CCCCCC[N+](C1c2ccccc2c2c1cccc2)(C)C)C	0.1	0.0
Compound_62	OCCC[C@@H](C(=O)O)N	0.02	0.0
Compound_63	Clc1cncc(n1)N1CCNCC1	0.0	0.0
Compound_64	OC(=O)[C@@H]([C@@H](OP(=O)(O)O)C)N	0.02	0.0
Compound_65	Nc1ncnc2c1[nH]cc2	0.4	0.0
Compound_66	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)OCc1ccccc1	0.01	0.0
Compound_67	OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N	0.01	0.0
Compound_68	Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl	0.08	0.0
Compound_69	NC(=O)C(=O)C	0.03	0.0
Compound_70	COc1ccc(c(c1)C[C@@H](N)C)OC	0.55	1.0
Compound_71	Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1F)C	0.84	1.0
Compound_72	O=C(Cc1ccccc1)N[C@H]1CCC(=O)NC1=O	0.01	0.0
Compound_73	CCCC(=O)SCC[N+](C)(C)C	0.43	0.0
Compound_74	NC(=O)CSC[C@@H](C(=O)O)N	0.01	0.0
Compound_75	CCCCCCCNC=O	0.95	1.0
Compound_76	COc1cc(cc(c1OC)OC)[C@@H](Cc1ccc(c(c1)O)OC)O	0.59	1.0
Compound_77	Nc1nn(=O)c2c(n1=O)cccc2	0.56	1.0
Compound_78	O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(O)O	0.0	0.0
Compound_79	Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(O)O	0.01	0.0
Compound_80	OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc(Cl)nc2N	0.12	0.0
Compound_81	O=C(N[C@H](C(=O)NCC(=O)O)CS(=O)(=O)O)CC[C@@H](C(=O)O)N	0.04	0.0
Compound_82	FC(SCC[C@@H](C(=O)O)N)F	0.03	0.0
Compound_83	CC[C@H](O)C	0.95	1.0
Compound_84	ClC(=C(C(=O)O)CP(=O)(O)O)Cl	0.08	0.0
Compound_85	CN(CCCNc1ncc(c2c1c1c([nH]2)ccc2c1ccc(c2)O)C)C	0.01	0.0
Compound_86	O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@H]1CCC2	0.03	0.0
Compound_87	NCc1ccccc1c1ccccc1	0.58	1.0
Compound_88	Oc1cc(cc2c1C(=O)c1c(C2)cccc1O)C(=O)O	0.91	1.0
Compound_89	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@@H]1CNc2c(C1)c(=O)nc([nH]2)N	0.01	0.0
Compound_90	N[C@@H]1C[C@@H]1c1ccccc1	0.01	0.0
Compound_91	CCOC(=O)N[C@H](C(=O)O)CC(C)C	0.14	0.0
Compound_92	Nc1ccn(c(=O)n1)[C@@H]1CO[C@@H](O1)CO	0.01	0.0
Compound_93	CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@H](O1)C)C	0.47	0.0
Compound_94	CCOC(=O)NCCCNC(=O)OCC	0.05	0.0
Compound_95	CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO	0.01	0.0
Compound_96	NC(=O)C1=C(O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)Cc2c(C1=O)c(O)ccc2)O	0.06	0.0
Compound_97	C/C(=C\CSc1ccccc1C(=O)O)/CC/C=C(/CCC=C(C)C)\C	0.11	0.0
Compound_98	O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H]1Cc1ccc(cc1)O	0.03	0.0
Compound_99	OCCSSC[C@@H](C(=O)O)N	0.12	0.0
Compound_100	OC(=O)[C@H](Cc1cccc(c1)C)N	0.01	0.0
Compound_101	C#CCN(c1ccc(c(c1)F)C(=O)N[C@H](C(=O)O)CCc1nnn[nH]1)Cc1cc2c(=O)nc([nH]c2cc1C)C	0.0	0.0
Compound_102	NCCNC[C@H](CCCNC(=N)NN(=O)=O)N	0.54	1.0
Compound_103	CCC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2c(c1N)ccc(c2)Cl	0.73	1.0
Compound_104	CC[C@@H]([C@H](CC)C)C(=O)N	0.44	0.0
Compound_105	OCCNC(=O)c1ccc(cc1)Cl	0.03	0.0
Compound_106	OC[C@H]1[C@@H](O)c2cc3OCOc3cc2[C@H]([C@@H]1C(=O)O)c1cc(OC)c(c(c1)OC)OC	0.43	0.0
Compound_107	COc1cc(C[C@@H](N)C)cc(c1OC)OC	0.52	1.0
Compound_108	CCN1C(=O)CCC1=O	0.23	0.0
Compound_109	OC(=O)C[C@@H]([C@@H](C(=O)O)N)C	0.03	0.0
Compound_110	CCCCCCC(=O)N	0.65	1.0
Compound_111	OC(=O)[C@@H]([C@@H](C(=O)O)C)N	0.01	0.0
Compound_112	OC(=O)[C@H](S(=O)(=O)O)c1ccccc1	0.05	0.0
Compound_113	COc1ccc2c(c1)c(CC(=O)O)c(n2Cc1ccccc1)C	0.02	0.0
Compound_114	CNCCC[C@]1(OC(c2c1cccc2)(C)C)c1ccccc1	0.01	0.0
Compound_115	C/C=C/C=O	0.98	1.0
Compound_116	C[C@@H](Cc1ccc(cc1)O)N	0.25	0.0
Compound_117	OC[C@H]([C@@H](C[C@@H](C(=O)O)O)O)O	0.05	0.0
Compound_118	OC(=O)[C@H](CCSC(F)(F)F)N	0.02	0.0
Compound_119	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC[C@H](NC1=O)O	0.01	0.0
Compound_120	CCCCOC1C(=O)C(=O)C1OCCCC	0.88	1.0
Compound_121	NC(=N)c1ccc(cc1)S(=O)(=O)C	0.44	0.0
Compound_122	CC([C@@H]([C@@H](C(=O)O)N)O)C	0.04	0.0
Compound_123	CN(C(=S)c1ccccc1)NC(=O)CC(=O)NN(C(=S)c1ccccc1)C	0.14	0.0
Compound_124	OC[C@H]1O[C@H](C[C@@H]1F)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_125	CCCCCC[C@@H](C(=O)O)O	0.1	0.0
Compound_126	NC(=N)NCCC[C@@H](C(=O)N)N	0.27	0.0
Compound_127	CC1(C)C2CCC1(C)CC2	0.87	1.0
Compound_128	N[C@H](C(=O)O)CCC1C=CC(C=C1)N	0.01	0.0
Compound_129	O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O	0.01	0.0
Compound_130	OCCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1	0.02	0.0
Compound_131	OS(=O)(=O)CCCSc1nc2c(s1)cccc2	0.92	1.0
Compound_132	C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1	0.01	0.0
Compound_133	Cc1ccc(cc1)[C@]12CNC[C@@H]2C1	0.08	0.0
Compound_134	OC[C@H]([C@H]([C@@H]([C@H](C=O)F)O)O)O	0.26	0.0
Compound_135	NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C	0.02	0.0
Compound_136	CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C	0.05	0.0
Compound_137	CCC(=O)N(c1ccccc1)C[C@H](N(CCc1ccccc1)C)C	0.03	0.0
Compound_138	CCC(=O)N(c1ccccc1)C1CCN(CC1)[C@H](Cc1cccs1)C	0.05	0.0
Compound_139	C[C@H](N1CCC(CC1)N(c1ccccc1)C(=O)C)Cc1ccccc1	0.03	0.0
Compound_140	COc1cc(CC)c(cc1C[C@H](N)C)OC	0.56	1.0
Compound_141	CCC(=O)OC1(CCN(CC1)C)c1ccccc1	0.02	0.0
Compound_142	CC(=O)OC1(CCN(CC1)CCc1ccccc1)c1ccccc1	0.01	0.0
Compound_143	OC[C@H]1O[C@H](C[C@@H]1F)n1cc(Cl)c(=O)[nH]c1=O	0.01	0.0
Compound_144	CC(NCCCC1(C(=O)N)c2ccccc2c2c1cccc2)C	0.03	0.0
Compound_145	ClCCNP(=O)(NCCCl)O	0.49	0.0
Compound_146	OCCNC(=O)Cn1ccnc1N(=O)=O	0.04	0.0
Compound_147	OC(=O)[C@H](CCC/N=C(\N)/C)N	0.01	0.0
Compound_148	CN(CCO/N=C(\c1ccccc1F)/C=C/c1ccc(cc1)O)C	0.05	0.0
Compound_149	C[C@H](CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O	0.0	0.0
Compound_150	NCCC[C@H](Nc1cc(OC)c(c2c1nc(OC)cc2C)Oc1cccc(c1)C(F)(F)F)C	0.01	0.0
Compound_151	ClC1=COc2c(C(=O)N1CCCCN1CCC(=CC1)c1ccccn1)cccc2	0.04	0.0
Compound_152	OC[C@@H](C(=O)Nc1cc(C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)N	0.05	0.0
Compound_153	OC(=O)C(CCCCOCCCCC(C(=O)O)(C)C)(C)C	0.13	0.0
Compound_154	O[C@@H]1CCCC[C@H]1N(C(=O)NCCCOc1ccc2c(c1)ccc(=O)[nH]2)C1CC1	0.01	0.0
Compound_155	Clc1cccc(c1)CNCCc1ccc(cc1)NC(=N)c1cccs1	0.12	0.0
Compound_156	CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C(=O)O)(C)C)(C)C	0.07	0.0
Compound_157	COC(=O)[C@@H]([C@H](NC(=O)c1ccc(cc1)c1ccn(=O)cc1)C)Cc1cccc(c1)C(=N)N	0.01	0.0
Compound_158	OC(=O)CCCCCC1=C(C)C(=O)c2c(C1=O)cccc2	0.06	0.0
Compound_159	O=C(c1cc2c(c(c1O)Cl)C(C)(C)CCC2(C)C)Nc1cc(F)c(c(c1)F)C(=O)O	0.81	1.0
Compound_160	CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)N)C	0.09	0.0
Compound_161	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c2ccccc2c2c1cccc2	0.11	0.0
Compound_162	CCCn1cnc(c1)C[C@@H](C(=O)O)CCCN	0.07	0.0
Compound_163	OCCn1nc(c(c1CC)Oc1cc(C#N)cc(c1)C#N)CC	0.07	0.0
Compound_164	Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)N(C)C)C	0.11	0.0
Compound_165	FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F	0.04	0.0
Compound_166	C/C(=C\CC[C@@]1(C)CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)\C	0.23	0.0
Compound_167	CNCCC[C@]1(SC(c2c1cccc2)(C)C)c1ccccc1	0.04	0.0
Compound_168	NCCCCCC(P(=O)(O)O)(P(=O)(O)O)O	0.04	0.0
Compound_169	O[C@@H]1Cc2c([C@H]([C@@H]1O)O)cc1c3c2ccc2c3c(cc1)ccc2	0.78	1.0
Compound_170	CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(=N)N	0.01	0.0
Compound_171	COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCCN(C(C)C)C(C)C	0.02	0.0
Compound_172	C/C(=N/CCSCC[C@@H](C(=O)O)N)/N	0.01	0.0
Compound_173	O=c1[nH]c2cc(c(cc2n(c1=O)CP(=O)(O)O)N1CCOCC1)C(F)(F)F	0.01	0.0
Compound_174	OC(=O)[C@H](CC(C(=O)O)C(=O)O)N	0.03	0.0
Compound_175	O[C@@H](CNC(Cc1ccc(cc1)Oc1ccc(cn1)C(=O)N)(C)C)COc1cccc2c1c1ccccc1[nH]2	0.0	0.0
Compound_176	O[C@@H](C(C)(C)C)/C=C/c1ccc2c(c1)OCO2	0.13	0.0
Compound_177	OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O	0.06	0.0
Compound_178	O=C(C(=O)O)Nc1ccccc1C(=O)O	0.06	0.0
Compound_179	CCOCn1c(=O)[nH]c(=O)c(c1SC1CCCCC1)C(C)C	0.1	0.0
Compound_180	CCOCn1c(=O)[nH]c(=O)c(c1Cc1cc(C)cc(c1)C)C(C)C	0.1	0.0
Compound_181	CCCCOc1cc(ccc1OC)C[C@@H]1CNC(=O)N1	0.02	0.0
Compound_182	NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C	0.0	0.0
Compound_183	CC(=O)NCCOC(=O)[C@@H](c1ccc(cc1)Cl)Oc1cccc(c1)C(F)(F)F	0.06	0.0
Compound_184	CNCCC[C@@]1(C)CN(c2c1cccc2)c1ccccc1	0.02	0.0
Compound_185	CNCCC[C@@]1(C)c2ccccc2N(C1=O)c1ccccc1	0.01	0.0
Compound_186	O=C1[C@H](N=C(c2c(N1C)cccc2)c1ccccc1)NC(=O)c1cc2c3n1CCCc3ccc2	0.0	0.0
Compound_187	CC(CCOC(=O)C(=C)C#N)C	0.83	1.0
Compound_188	OCC([C@H](C(=O)NCCCC(=O)O)O)(C)C	0.01	0.0
Compound_189	COc1ccc2c(c1)O[C@H](C(=O)N2O)O	0.17	0.0
Compound_190	CCn1c2ccccc2c2c1[C@@](C)(SCC2)CCN(C)C	0.05	0.0
Compound_191	O=C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)C	0.04	0.0
Compound_192	Cc1ccc(c(c1)N[C@@H](c1c(Cl)cccc1Cl)C(=O)N)C(=O)C	0.37	0.0
Compound_193	O=C1CC(C)(C)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1	0.0	0.0
Compound_194	OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O	0.01	0.0
Compound_195	S=C1C[C@@H]2C([C@@]1(C)CC2)(C)C	0.97	1.0
Compound_196	Cc1c[nH]cc1	0.99	1.0
Compound_197	CC[C@](OC(=O)c1ccccc1)(CN(C)C)C	0.01	0.0
Compound_198	OCCCC[C@H](C(=O)O)N	0.01	0.0
Compound_199	CCCCCCCCCCC[C@H](CC(=O)O)O	0.17	0.0
Compound_200	CCC/C=C/C=C/CCCCCCCCCO	0.98	1.0
Compound_201	CCCC[C@@H](CC[C@@H](OS(=O)(=O)O)CC(C)C)CC	0.39	0.0
Compound_202	N[C@@H](Cc1cnc[nH]1)COP(=O)(O)O	0.04	0.0
Compound_203	CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.02	0.0
Compound_204	CCCC[C@H]([C@@H](CO)O)O	0.63	1.0
Compound_205	O=C(CP(=O)(O)O)NCCC[C@@H](C(=O)O)N	0.06	0.0
Compound_206	CCCNC(=O)[C@@H]([C@H](C(=O)O)O)O	0.03	0.0
Compound_207	O=C1NOC[C@H]1NCc1c(cnc(c1O)C)COP(=O)(O)O	0.01	0.0
Compound_208	N#Cc1ccc(cc1)N/C(=N/C(c1ccccc1)c1ccccc1)/NCC(=O)O	0.03	0.0
Compound_209	Fc1ccc(cc1)C1(CCCN2CCC(CC2)(O)c2ccc(cc2)Cl)SCCS1	0.05	0.0
Compound_210	O=C(NCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.11	0.0
Compound_211	O=C(NCc1ccc(cc1)N(=O)=O)CCCC(=O)NCC(=O)O	0.04	0.0
Compound_212	O=C(NCC(=O)O)CCC[P@](=O)(OCc1ccc(cc1)N(=O)=O)O	0.07	0.0
Compound_213	Brc1ccc(cc1)/C=C/CNCCNS(=O)(=O)c1cccc2c1ccnc2	0.01	0.0
Compound_214	O=C[C@H](Cc1ccc(cc1)O)N	0.49	0.0
Compound_215	CCCCCCCCCCC[P@](=O)(OC)O	0.92	1.0
Compound_216	COC(=O)C[C@@H](c1cccc(c1)C(=N)N)CCc1ccc(cc1)C(=N)N	0.19	0.0
Compound_217	O=C(N[C@@H]([C@@H]1SCC(=C(N1)C(=O)O)C)C(=O)O)Cc1cccs1	0.02	0.0
Compound_218	NC(=N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1	0.05	0.0
Compound_219	Nc1nc(N)c2c(n1)ncc(n2)CN1c2ccccc2C=Cc2c1cccc2	0.05	0.0
Compound_220	Clc1ccc(cc1)[C@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.92	1.0
Compound_221	OC(=O)CCCCN(CP(=O)(O)O)Cc1ccc(cc1)N(=O)=O	0.24	0.0
Compound_222	FC(P(=O)(O)O)(c1ccc(cc1)CCCCc1ccc(cc1)C(P(=O)(O)O)(F)F)F	0.32	0.0
Compound_223	FC(P(=O)(O)O)(c1ccc2c(c1)cc(cc2)C(P(=O)(O)O)(F)F)F	0.86	1.0
Compound_224	OCC(=C)Br	0.95	1.0
Compound_225	N[C@H](C(=O)O)CCCNC(=N)NCC=C	0.04	0.0
Compound_226	OC(=O)/C=C/c1ccc(cc1O)O	0.56	1.0
Compound_227	CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O	0.05	0.0
Compound_228	Sc1ccc(c(c1)C(=O)O)N(=O)=O	0.9	1.0
Compound_229	N[C@H](C(O)O)Cc1ccccc1	0.02	0.0
Compound_230	N[C@H](C(=O)O)CCCC(=C)C(=O)O	0.02	0.0
Compound_231	O[C@@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O	0.08	0.0
Compound_232	OC(=O)C1CN(C1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1	0.03	0.0
Compound_233	Cc1ncc(c(c1O)CNc1co[nH]c1=O)COP(=O)(O)O	0.01	0.0
Compound_234	N[C@H](C(=O)O)CSS	0.08	0.0
Compound_235	OC(=O)[C@@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.01	0.0
Compound_236	O=C(Cc1ccccc1C)Nc1cc(C)c(c(c1)C)S(=O)(=O)NCC(=O)O	0.06	0.0
Compound_237	OC(=O)CNCc1c(cnc(c1O)C)COP(=O)(O)O	0.03	0.0
Compound_238	Ic1ccc(c(c1)C(=O)O)NC(=O)C(=O)O	0.07	0.0
Compound_239	OC(=O)[C@H](C[C@@H]([C@H](C(=O)O)O)O)O	0.08	0.0
Compound_240	CC(=O)ONC(=O)c1ccccc1O	0.27	0.0
Compound_241	C[C@@]([C@H](O)C)(CN)O	0.02	0.0
Compound_242	OCC(Cc1[nH]c(=O)[nH]c(=O)c1C)CO	0.03	0.0
Compound_243	OCCCc1[nH]c(=O)[nH]c(=O)c1C	0.01	0.0
Compound_244	C[C@H](Cn1cnc2c1ncnc2N)O	0.07	0.0
Compound_245	C[C@@H](Cn1cnc2c1ncnc2N)O	0.07	0.0
Compound_246	OC(=O)c1ccccc1Nc1ccccc1C(F)(F)F	0.16	0.0
Compound_247	COc1cc(cc(c1Br)OCCC[C@H](C(=O)O)CCC(=O)O)Cc1cnc(nc1N)N	0.09	0.0
Compound_248	COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)SC	0.39	0.0
Compound_249	NC1=NC(N(C(=N1)N)OCCCOc1ccc(cc1)Br)(C)C	0.07	0.0
Compound_250	OC[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O	0.23	0.0
Compound_251	NC(=O)Cc1c(C)n(c2c1cc(OCCCC(=O)O)cc2)Cc1ccccc1	0.01	0.0
Compound_252	OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)OP(=O)(O)O	0.02	0.0
Compound_253	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1coc2c1c(N)nc(n2)N)C	0.0	0.0
Compound_254	OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)O	0.01	0.0
Compound_255	C/C(=C\CONC(=O)CP(=O)(O)O)/CC/C=C(/CCC=C(C)C)\C	0.11	0.0
Compound_256	OC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)C	0.01	0.0
Compound_257	OC(=O)C1(CC1)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.01	0.0
Compound_258	O[C@@H]([C@H](C(=O)O)O)Cn1cnc2c1ncnc2N	0.0	0.0
Compound_259	Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1)C	0.79	1.0
Compound_260	CCNc1nc(nc(n1)Cl)N[C@](C#N)(CC)C	0.1	0.0
Compound_261	Brc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.39	0.0
Compound_262	C/C(=C\CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C(F)(F)F)/CCC=C(C)C	0.21	0.0
Compound_263	O=C(NC1CCCCC1)NCCCc1ccccc1	0.48	0.0
Compound_264	CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.01	0.0
Compound_265	CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.02	0.0
Compound_266	NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N	0.04	0.0
Compound_267	CN1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)N(C)C	0.01	0.0
Compound_268	OC(=O)[C@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.01	0.0
Compound_269	Cc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C	0.13	0.0
Compound_270	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCOC2	0.01	0.0
Compound_271	O=C(C(=O)O)Nc1cc2[nH]ccc2cc1C(=O)O	0.03	0.0
Compound_272	NC(=N)c1cc2c(s1)nccc2	0.12	0.0
Compound_273	NC(=N)c1cc2c(s1)cccc2	0.14	0.0
Compound_274	Oc1ccccc1SCC/C=C/P(=O)(O)O	0.6	1.0
Compound_275	CCCC[C@@H](P(=O)(O)O)N	0.14	0.0
Compound_276	CSCC[C@@H](P(=O)(O)O)N	0.08	0.0
Compound_277	NC(=N)c1ccc2c(c1)nc([nH]2)Cc1nc2c([nH]1)cccc2	0.04	0.0
Compound_278	N[C@H](C(F)(F)F)C(=O)O	0.02	0.0
Compound_279	OC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F	0.26	0.0
Compound_280	OC(=O)CC[C@@H](C(=O)N)NC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F	0.05	0.0
Compound_281	CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O	0.05	0.0
Compound_282	O=C[C@H](C1CCCCC1)NC(=O)OC(C)(C)C	0.12	0.0
Compound_283	OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O	0.91	1.0
Compound_284	Clc1cccc(c1)C1=C(Nc2ccc(c(c2)C(=O)O)Cl)C(=O)NC1=O	0.03	0.0
Compound_285	COC(=O)c1c(OC/C=C/c2ccc(c(c2)c2onc(c2)C(=O)O)F)cccc1O	0.25	0.0
Compound_286	Nc1nc(c(s1)c1ccnc(n1)Nc1cccc(c1)N(=O)=O)C	0.19	0.0
Compound_287	CNc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)O)C	0.25	0.0
Compound_288	Oc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)C	0.21	0.0
Compound_289	FC(CNc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F	0.42	0.0
Compound_290	OC[C@H](CCO[P@@](=O)(OP(=O)(O)O)O)C	0.26	0.0
Compound_291	Oc1ccc(cc1)c1cnc2c(c1)c1cnccc1cc2	0.91	1.0
Compound_292	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)I)C	0.04	0.0
Compound_293	OC(=O)[C@H](c1ccc(cc1)C(=O)c1ccc(s1)I)C	0.54	1.0
Compound_294	OC(=O)[C@H](Cc1c(C)o[nH]c1=O)N	0.0	0.0
Compound_295	OC(=O)CONCc1c(cnc(c1O)C)COP(=O)(O)O	0.01	0.0
Compound_296	CCCc1cc(CC(=O)O)c2c(c1)cc([nH]2)CC(=O)N	0.01	0.0
Compound_297	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)OC1CCCC1	0.14	0.0
Compound_298	NCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N	0.23	0.0
Compound_299	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccccc1	0.52	1.0
Compound_300	OCc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl	0.01	0.0
Compound_301	Oc1ccc2c(c1)c(ccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O	0.31	0.0
Compound_302	OC(=O)Cc1c2ccccc2n2c1[nH]c(=O)c1c2cccc1	0.0	0.0
Compound_303	NCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N	0.07	0.0
Compound_304	CN(C[C@@H](COc1ccc(cc1)Nc1nccc(n1)c1c(C)nc2n1cccc2)O)C	0.02	0.0
Compound_305	CC(=O)Nc1nccc(n1)c1c(C)nc2n1cccc2	0.15	0.0
Compound_306	OC[C@](C[C@@H](O)C)(O)C	0.24	0.0
Compound_307	C=CCN(C/C=C/COc1ccc2c(c1)occ2c1ccc(cc1)Br)C	0.76	1.0
Compound_308	OP(=O)(C(P(=O)(O)O)c1ccccc1)O	0.08	0.0
Compound_309	CCc1ccc(cc1)NC(=O)P(=O)(O)O	0.7	1.0
Compound_310	N#Cc1ccc2c(n1)c(ccc2)OP(=O)(O)O	0.64	1.0
Compound_311	O[C@@H](P(=O)(O)O)c1cccc2c1cccc2	0.11	0.0
Compound_312	OC(=O)Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=N)N)O	0.04	0.0
Compound_313	Oc1c(cccc1c1cc2c([nH]1)ccc(c2)C(=N)N)c1ccccc1	0.1	0.0
Compound_314	Oc1c(cccc1c1nc2c([nH]1)cc(cc2)C(=N)N)c1ccccc1	0.05	0.0
Compound_315	Fc1ccc(c(c1)c1nc2c([nH]1)cc(cc2)C(=N)N)O	0.04	0.0
Compound_316	OC(=O)C[C@H](c1cc(c2nc3c([nH]2)cc(cc3)C(=N)N)c(c(c1)c1ccccc1F)O)C(=O)O	0.0	0.0
Compound_317	COc1ccccc1c1cc(cc(c1O)c1nc2c([nH]1)cc(cc2)C(=N)N)[C@H](C(=O)O)CC(=O)O	0.0	0.0
Compound_318	OC(=O)C[C@H](c1cc(Br)c(c(c1)c1nc2c([nH]1)cc(cc2)C(=N)N)O)C(=O)O	0.0	0.0
Compound_319	COc1cc(c2cc3c([nH]2)ccc(c3)C(=N)N)c(c(c1)c1ccccc1)O	0.16	0.0
Compound_320	CC(COc1cccc(c1O)c1nc2c([nH]1)cc(cc2)C(=N)N)C	0.09	0.0
Compound_321	OC(=O)C(=O)N(c1cccc2c1cccc2)c1ccccc1C(=O)O	0.09	0.0
Compound_322	SCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O	0.02	0.0
Compound_323	CC[C@H](c1ccccc1)NC=O	0.46	0.0
Compound_324	Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C(=N)N	0.11	0.0
Compound_325	Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C(=N)N	0.09	0.0
Compound_326	OP(=O)([C@H](c1ccccc1)NCc1ccccc1)O	0.25	0.0
Compound_327	OCCCCCCCCCCCCBr	0.92	1.0
Compound_328	Clc1ccc2c(c1Cl)CNCCC2	0.08	0.0
Compound_329	Cc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C	0.6	1.0
Compound_330	Cc1cc(cc(c1Oc1ccc(c(c1)C(C)C)O)C)n1ncc(=O)[nH]c1=O	0.13	0.0
Compound_331	CC1(C)[C@@H]2CC[C@@]1(C)NC2	0.03	0.0
Compound_332	OC(=O)[C@H](Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N	0.04	0.0
Compound_333	OC(=O)[C@H](Cn1cc(I)c(=O)[nH]c1=O)N	0.0	0.0
Compound_334	OC(=O)[C@H](Cn1cc(Br)c(=O)[nH]c1=O)N	0.0	0.0
Compound_335	COc1cc(CN(c2cnc3c(c2)c(N)nc(n3)N)C)cc(c1OC)OC	0.07	0.0
Compound_336	OC(=O)[C@H](Cc1co[nH]c1=O)N	0.0	0.0
Compound_337	NCC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](P(=O)(O)O)C	0.07	0.0
Compound_338	COCC(n1ccc2c1ccc1c2c(N)nc(n1)N)COC	0.11	0.0
Compound_339	CSc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl	0.01	0.0
Compound_340	COc1cc(cc(c1)OC)CN(c1cnc2c(c1)c(N)nc(n2)N)C	0.13	0.0
Compound_341	COc1ccc(cc1CN(c1ccc2c(c1)c(N)nc(n2)N)C)OC	0.05	0.0
Compound_342	C[C@@H]([C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O	0.01	0.0
Compound_343	Nc1nc(N)c2c(n1)n(cn2)C[C@@H](OCP(=O)(O)O)C	0.06	0.0
Compound_344	OC(=O)CCCCSCC[C@@H](C(=O)O)N	0.03	0.0
Compound_345	OC(=O)CCc1c2ccccc2c(c2c1cccc2)C	0.32	0.0
Compound_346	OC(=O)CCC12OOC(c3c1cccc3)(c1c2cccc1)C	0.05	0.0
Compound_347	N#CC1(C(=O)NCCC(=O)O)c2ccccc2N(c2c1cccc2)C	0.0	0.0
Compound_348	Clc1cccc(c1c1cccc(c1O)O)Cl	0.99	1.0
Compound_349	Clc1ccccc1c1cccc(c1O)O	0.99	1.0
Compound_350	OC(=O)C[C@@H]([P@](=O)(C[C@H](C(=O)O)C)O)N	0.02	0.0
Compound_351	N[C@H](P(=O)(O)O)CC(C)C	0.04	0.0
Compound_352	O[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)CNc1ccccc1C(=O)O	0.05	0.0
Compound_353	CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO	0.31	0.0
Compound_354	O=C([C@H](P(=O)(O)O)c1cccc2c1cccc2)c1ccc2c(c1)cccc2	0.14	0.0
Compound_355	O=S(=O)(c1ccc(s1)S(=O)(=O)N)NCc1cccs1	0.03	0.0
Compound_356	COc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N	0.06	0.0
Compound_357	Cc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N	0.03	0.0
Compound_358	Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)N)CC1CC1	0.04	0.0
Compound_359	O=C(NCP(=O)(O)O)OCc1ccccc1	0.51	1.0
Compound_360	Fc1ccc(cc1)c1ncn(c1c1ccncc1)CC1CC1	0.02	0.0
Compound_361	O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)C(=N)N	0.5	0.0
Compound_362	O=CN([C@H](c1ccccc1)C)C	0.34	0.0
Compound_363	Oc1c(C)ncc(c1CN[C@H](P(=O)(O)O)C)COP(=O)(O)O	0.02	0.0
Compound_364	CCC(C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O)CC	0.15	0.0
Compound_365	SCCCCCCCCCCC(=O)O	0.4	0.0
Compound_366	C=CS(=O)(=O)Oc1ccccc1	0.84	1.0
Compound_367	O=N(=O)c1cc(O)c(c(c1)N(=O)=O)O	0.51	1.0
Compound_368	OS(=O)(=O)CCNc1ccccc1	0.1	0.0
Compound_369	OC(=O)CCN1C(=S)SC(=Cc2ccc(o2)c2ccc(cc2)Cl)C1=O	0.23	0.0
Compound_370	COC(CCC[C@@H](C/C=C/C(=C/C(=O)O)/C)C)(C)C	0.45	0.0
Compound_371	ONC(=N)NCC[C@@H](C(=O)O)N	0.1	0.0
Compound_372	N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1	0.02	0.0
Compound_373	CC[N+](CCCS(=O)(=O)O)(C)C	0.06	0.0
Compound_374	OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2CC1)C	0.02	0.0
Compound_375	Fc1ccc(cc1)c1ccc(cc1)C(=O)O	0.7	1.0
Compound_376	C[C@H]1N=C(O[C@H]1c1ccccc1)N	0.05	0.0
Compound_377	NC(=N)NCCS[C@H](C(=O)O)CC(=O)O	0.02	0.0
Compound_378	O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O	0.12	0.0
Compound_379	OC(=O)[C@H](Cc1c(O)noc1C(C)(C)C)N	0.01	0.0
Compound_380	Ic1cccc(c1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)[S@@](=O)C	0.48	0.0
Compound_381	OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C	0.07	0.0
Compound_382	CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O	0.73	1.0
Compound_383	OC[C@H]([C@H](O)C)N	0.06	0.0
Compound_384	Oc1ccc(cc1)C[C@@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C(=O)O	0.08	0.0
Compound_385	CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c1ccc(cc1)O	0.96	1.0
Compound_386	OCCNc1ncnc2c1c(c1ccc(cc1)OC)c(o2)c1ccc(cc1)OC	0.0	0.0
Compound_387	ClCC(=O)[C@H](Cc1ccccc1)N	0.62	1.0
Compound_388	OC(=O)CC[C@@H](C(=O)N)N	0.01	0.0
Compound_389	O=C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	0.03	0.0
Compound_390	CO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O	0.22	0.0
Compound_391	CCCCCC[C@H](C(=O)O)CCC	0.96	1.0
Compound_392	N[C@@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.22	0.0
Compound_393	Fc1ccc(cc1)CC1CCNCC1	0.15	0.0
Compound_394	OC(=O)c1ccc(cc1)c1cc(F)cc(c1)F	0.88	1.0
Compound_395	COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I	0.03	0.0
Compound_396	OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	0.06	0.0
Compound_397	OC[C@H]([C@@H]([C@@H](C(=O)CO)O)O)O	0.26	0.0
Compound_398	CCCCCCCCCCCN(=O)(C)C	0.72	1.0
Compound_399	N[C@H](/C(=N/O)/O)CC(C)C	0.02	0.0
Compound_400	O/N=C(/CC[C@@H](C(=O)O)N)\O	0.02	0.0
Compound_401	OCCSC[C@@H](C(=O)O)N	0.11	0.0
Compound_402	OC[C@H]([C@@H](c1ccc(cc1)N)O)NC(=O)C(Cl)Cl	0.03	0.0
Compound_403	CN(C[C@H](C1(O)CCCCC1)c1ccc(cc1)O)C	0.01	0.0
Compound_404	Cc1ccc2c(c1)C(=O)[C@]1(C(=N2)N(CC1)c1ccccc1)O	0.01	0.0
Compound_405	OC(=O)[C@@H]1CCC[N+]1(C)C	0.01	0.0
Compound_406	O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl	0.01	0.0
Compound_407	OC(=O)[C@H](Cn1cc(F)c(=O)[nH]c1=O)N	0.0	0.0
Compound_408	OCCC(=C)Br	0.94	1.0
Compound_409	CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)O	0.13	0.0
Compound_410	CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C	0.37	0.0
Compound_411	OC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)N	0.02	0.0
Compound_412	CC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C	0.69	1.0
Compound_413	C[C@@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.02	0.0
Compound_414	OC(CC(=O)O)CC(=O)O	0.21	0.0
Compound_415	S=C=NCCCC[S@@](=O)C	0.43	0.0
Compound_416	CC(=O)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	0.36	0.0
Compound_417	Nc1nccc(n1)c1cn(c(n1)C)Cc1c(Cl)cccc1Cl	0.58	1.0
Compound_418	OC(=O)c1ccc(cc1)[C@@](C(=O)O)(N)C	0.03	0.0
Compound_419	CCNC(=O)OC	0.49	0.0
Compound_420	CN1CCC[C@@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2	0.03	0.0
Compound_421	NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2	0.0	0.0
Compound_422	O=C1NCc2c1c1c([nH]c3c1cccc3)c1c2c2ccccc2[nH]1	0.08	0.0
Compound_423	N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1	0.05	0.0
Compound_424	CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.13	0.0
Compound_425	OC(=O)CSc1nnc(o1)c1ccc(o1)N(=O)=O	0.02	0.0
Compound_426	Clc1ccc(cc1)c1onc2c1cc(cc2)c1ccnc(n1)N	0.26	0.0
Compound_427	CNC(=O)[C@H](C(C)(C)C)N	0.5	0.0
Compound_428	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O	0.33	0.0
Compound_429	ON1C(C)(C)C=C(C1(C)C)CSS(=O)(=O)C	0.75	1.0
Compound_430	CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O	0.01	0.0
Compound_431	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1CNc2c(N1C)c(=O)[nH]c(n2)N	0.0	0.0
Compound_432	OC(=O)C(=O)Cc1ccc(cc1)C(=N)N	0.01	0.0
Compound_433	CCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC	0.11	0.0
Compound_434	OC[C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O	0.23	0.0
Compound_435	NC[C@H](c1ccccc1)c1ccc(cc1)Cl	0.24	0.0
Compound_436	Fc1cc(cc(c1)F)S(=O)(=O)N	0.64	1.0
Compound_437	CN(CCCC[C@@H](C(=O)O)N)C	0.02	0.0
Compound_438	CC(CCO[P@@](=O)(OP(=O)(O)O)O)C	0.15	0.0
Compound_439	Fc1ccc(cc1)C(=O)c1ccncc1	0.92	1.0
Compound_440	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N	0.04	0.0
Compound_441	COc1ccc(cc1F)CSc1nnc(o1)c1ccc2c(c1)OCO2	0.18	0.0
Compound_442	O=C(C(=O)NC1CCCC1)Nc1nccs1	0.03	0.0
Compound_443	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1ccccc1	0.02	0.0
Compound_444	Clc1ccc(c(c1)N1C(=O)CS[C@H]1c1cccc(c1)Br)O	0.73	1.0
Compound_445	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)C(=O)O)/S1	0.06	0.0
Compound_446	O=C1C(=C(C)C(=O)c2c1cccc2)C	0.98	1.0
Compound_447	O=C(CCC(=O)O)CCCCCC(=O)O	0.61	1.0
Compound_448	O[C@@H](C[N+](C)(C)C)CC(=O)O	0.0	0.0
Compound_449	OCCNc1ccc2c3c1cccc3c(=O)n(c2=O)c1cccc(c1)Br	0.03	0.0
Compound_450	ClCC(C(=O)Nc1ccc(cc1)C(F)(F)F)(C)C	0.9	1.0
Compound_451	O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(cc1)C	0.04	0.0
Compound_452	CCCCS(=O)(=O)CCC(=O)O	0.1	0.0
Compound_453	CCCCCCCCCCP(=O)(C)C	0.94	1.0
Compound_454	COCCOc1cc(C)nc(n1)N	0.42	0.0
Compound_455	OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)O	0.0	0.0
Compound_456	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccccc1)Cc1cccs1	0.0	0.0
Compound_457	OC(=O)[C@@H]1CN(C(=O)C1)c1ccc(cc1)C(=O)C	0.02	0.0
Compound_458	CC(c1c(=O)[nH]c(=O)n(c1Cc1ccccc1)COCc1ccccc1)C	0.02	0.0
Compound_459	OCCC1CCN(CC1)C1(C(=O)NC(=O)NC1=O)c1ccccc1	0.01	0.0
Compound_460	COC(=O)[C@@H](c1ccc(cc1C(=O)O)N)OC(=O)C	0.16	0.0
Compound_461	NC1=NC(N(C(=N1)N)OCCCOc1cc(Cl)c(cc1Cl)Cl)(C)C	0.02	0.0
Compound_462	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ccncc1	0.13	0.0
Compound_463	Cn1ccnc1C(=O)c1oc2c(c1C)c(OCCCNCc1cccnc1)ccc2	0.01	0.0
Compound_464	OC(=O)[C@@H](NS(=O)(=O)N)Cc1ccccc1	0.03	0.0
Compound_465	CC(=O)Nc1ccc(cc1N)C(=O)O	0.11	0.0
Compound_466	CC(=O)Nc1c(N)cc(cc1O)C(=O)O	0.06	0.0
Compound_467	Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(C(=O)C1)CC1CCN(CC1)c1ccncc1	0.19	0.0
Compound_468	NCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O	0.01	0.0
Compound_469	OCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O	0.02	0.0
Compound_470	Cc1oc2c(n1)c(=O)[nH]c(n2)N	0.05	0.0
Compound_471	NCC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](C(=O)O)C	0.02	0.0
Compound_472	C[C@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.02	0.0
Compound_473	N[C@H](C(=O)O)CCOCCN	0.08	0.0
Compound_474	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cc(F)c(c(c1)F)F	0.07	0.0
Compound_475	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)cc(cc1F)F	0.07	0.0
Compound_476	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccc(c(c1F)F)F	0.02	0.0
Compound_477	Fc1ccc(c(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)N)F	0.07	0.0
Compound_478	Fc1ccc(c(c1)F)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.07	0.0
Compound_479	Fc1ccc(cc1)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.13	0.0
Compound_480	OCCNc1ncnc2c1nc1n2cccc1	0.03	0.0
Compound_481	OC(=O)CSc1onc(n1)c1cccc(c1)Cl	0.21	0.0
Compound_482	OC(=O)c1ncccc1CP(=O)(O)O	0.01	0.0
Compound_483	CCC(=O)CCC(O)(C)C	0.62	1.0
Compound_484	O=C(C[P@@](=O)(O)C)CC(=O)O	0.13	0.0
Compound_485	COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC	0.29	0.0
Compound_486	COC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C	0.91	1.0
Compound_487	OC[C@H](Cc1ccccc1)O	0.69	1.0
Compound_488	Cc1ccc(c(c1)N[C@@H](c1c(Br)cccc1Br)C(=O)N)C(=O)C	0.47	0.0
Compound_489	O/N=C(/N[C@H](C(=O)O)Cc1ccccc1)\O	0.03	0.0
Compound_490	OC(=O)[C@H](Cc1ccccc1)NC(=N)O	0.01	0.0
Compound_491	Cc1nc2cccc(c2c(c1CSCc1cccc(c1)C(C(F)(F)F)(O)O)N)F	0.1	0.0
Compound_492	C=CCN(C/C=C/COc1cc2n(C)nc(c2cc1F)c1ccc(cc1)Br)C	0.09	0.0
Compound_493	CN(C1CC1)C/C=C/COc1ccc(cc1)C(=O)c1ccc(cc1)Br	0.03	0.0
Compound_494	O[C@H]1CO[C@H]([C@H]([C@@H]1O)O)O	0.39	0.0
Compound_495	CN(C[C@@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)O)C	0.02	0.0
Compound_496	CN(C[C@@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(Cl)ccc1Cl)O)C	0.03	0.0
Compound_497	O[C@@H](CN(C)C)COc1ccc(cc1)Nc1ncnc(c1)Nc1c(F)cccc1F	0.01	0.0
Compound_498	O[C@@H]([C@H]([C@@H](C(=O)O)O)O)COP(=O)(O)O	0.02	0.0
Compound_499	Oc1ccc(cc1)C=C(C(=O)O)F	0.64	1.0
Compound_500	OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)O	0.33	0.0
Compound_501	FC(Oc1c(ccc2c1n(cc(c2=O)C(=O)O)C1CC1)c1ccc2c(c1)CN[C@@H]2C)F	0.01	0.0
Compound_502	SC[C@@H](C(=O)O)NC(=O)C	0.02	0.0
Compound_503	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C	0.28	0.0
Compound_504	CN([C@H](c1cccc(c1)O)C)C	0.31	0.0
Compound_505	Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=N)N)O	0.14	0.0
Compound_506	NC(=N)c1ccc2c(c1)[nH]c(n2)c1ccc[nH]c1=O	0.03	0.0
Compound_507	Oc1ccccc1c1cc2c([nH]1)ccc(c2)C(=N)N	0.04	0.0
Compound_508	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCSC2	0.01	0.0
Compound_509	OC(=O)CCCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.43	0.0
Compound_510	Cc1ncc(c(n1)N)C	0.68	1.0
Compound_511	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)c(F)c(c(c1F)F)F	0.07	0.0
Compound_512	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)cccc1F	0.07	0.0
Compound_513	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cccc(c1F)F	0.06	0.0
Compound_514	O=C1NC(=O)C(C(=O)N1)(C)c1ccc(cc1)Oc1ccccc1	0.05	0.0
Compound_515	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1F	0.07	0.0
Compound_516	COc1cc2cc(oc(=O)c2c(c1)O)[C@H](C(=O)O)C	0.51	1.0
Compound_517	N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Cc1c(Cl)ccc2c1cc[nH]2	0.82	1.0
Compound_518	OCC(NCCn1cnc2c1c(=O)[nH]c(n2)N)CO	0.0	0.0
Compound_519	COc1c(O)ccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O	0.33	0.0
Compound_520	Fc1ccc2c(c1)c(CCCOP(=O)(O)O)c[nH]2	0.19	0.0
Compound_521	O=C(Nc1ccc(cc1)/C=C/c1ccccc1)CCCC(=O)O	0.1	0.0
Compound_522	CCCCCC(Sc1nn[nH]c1C(=O)O)CCCCC	0.07	0.0
Compound_523	COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)O[C@@H](C=C2)C1CC1	0.17	0.0
Compound_524	CC[C@@]1(Cc2c(C1)ccc(c2)F)c1c[nH]cn1	0.83	1.0
Compound_525	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)NS(=O)(=O)c1ccc(s1)Cl	0.14	0.0
Compound_526	C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1nc[nH]2	0.03	0.0
Compound_527	SCc1cccnc1	0.81	1.0
Compound_528	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)ccc(c2)OCc1ccccc1F	0.16	0.0
Compound_529	CN(CCO[C@@]1(C[C@@H]2C([C@@]1(C)CC2)(C)C)c1ccccc1)C	0.03	0.0
Compound_530	OC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C	0.01	0.0
Compound_531	Oc1cc2O/C(=C\c3cc(Br)c(c(c3O)Br)O)/C(=O)c2c(c1)O	0.8	1.0
Compound_532	O=C(Nc1cc(Cl)cc(c1)Cl)Nc1ccc(cc1)OC(C(=O)O)(C)C	0.49	0.0
Compound_533	NC1(CC1)P(=O)(O)O	0.07	0.0
Compound_534	SC[C@H](C(=O)O)Cc1ccccc1	0.25	0.0
Compound_535	Cc1ccc(cc1)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C	0.71	1.0
Compound_536	CCCc1c(=O)[nH]c2c(c1SC1CCCCC1)cc(cc2)Cl	0.57	1.0
Compound_537	I[C@H]1CNC(=O)NC1=O	0.08	0.0
Compound_538	OC(=O)[C@H](CSCP(=O)(O)O)N	0.2	0.0
Compound_539	Br/C=C/c1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO	0.01	0.0
Compound_540	NCCCNCCCCNC(=O)[C@H](NC(=O)CCCCCCNC(=N)N)O	0.03	0.0
Compound_541	O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2	0.0	0.0
Compound_542	O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C	0.95	1.0
Compound_543	NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)O	0.0	0.0
Compound_544	O=C1c2c(NCCN(=O)(C)C)ccc(c2C(=O)c2c1c(O)ccc2O)NCCN(=O)(C)C	0.17	0.0
Compound_545	OC[C@H]1O[C@H](C(=CF)[C@@H]1O)n1ccc(nc1=O)N	0.01	0.0
Compound_546	F[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2	0.88	1.0
Compound_547	CCCN1C[C@H](C[C@H]2[C@H]1Cc1cccc(c1C2)O)NS(=O)(=O)N(CC)CC	0.11	0.0
Compound_548	COc1ccc2c(c1)c1nn(c3c1c([nH]2)c(cc3)N(=O)=O)CCCN(C)C	0.52	1.0
Compound_549	OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)O)C	0.46	0.0
Compound_550	Nc1ccn(c(=O)n1)[C@H]1CO[C@H](S1)CO	0.01	0.0
Compound_551	ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C	0.1	0.0
Compound_552	O[C@@H]1CO[C@H](C[C@@H]1O)O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C	0.26	0.0
Compound_553	SC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc1ccccc1)C	0.11	0.0
Compound_554	CCOCCP(CCOCC)CCP(CCOCC)CCOCC	0.98	1.0
Compound_555	O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O	0.02	0.0
Compound_556	OC[C@@H]1[C@@H](CO)C[C@H]1n1cnc2c1nc(N)[nH]c2=O	0.0	0.0
Compound_557	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=N)N	0.01	0.0
Compound_558	OC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CNC2=O	0.01	0.0
Compound_559	COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2	0.0	0.0
Compound_560	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)SC1C[n+]2n(C1)cnc2)O	0.01	0.0
Compound_561	CCOc1cc(N)c(cc1C(=O)NC1CCN(CC1)C[C@H]1CCC=CC1)N(=O)=O	0.03	0.0
Compound_562	CCc1ccc(nc1)C(=O)COc1ccc(cc1)C[C@H]1SC(=O)NC1=O	0.12	0.0
Compound_563	C=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)CC=C)Cc1ccccc1)O	0.02	0.0
Compound_564	N[C@@H]1CCCCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_565	O=C1SC[C@H](N1)C(=O)O	0.03	0.0
Compound_566	CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C	0.02	0.0
Compound_567	OCC(N[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO	0.01	0.0
Compound_568	O=C1NC(=O)[C@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N	0.15	0.0
Compound_569	CNC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C(=O)NO)CSc1cccs1)CC(C)C)Cc1ccccc1	0.24	0.0
Compound_570	OC(=O)C[C@@H]1C[C@H](NC1=O)COc1ccc(cc1)c1ccc(cc1)C(=N)N	0.01	0.0
Compound_571	CCOC(=O)c1ccc(cc1)OCCCC1CCN(CC1)c1ccc(nn1)C	0.06	0.0
Compound_572	CCCOc1cc(ccc1OC)[C@]1(C)CNC(=O)O1	0.07	0.0
Compound_573	O=N(=O)c1ccc(c(c1)OC1CCCCC1)NS(=O)(=O)C	0.07	0.0
Compound_574	C/C(=C\CC[C@]1(C)CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)\C	0.23	0.0
Compound_575	CCOC(=O)[C@@H](C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)O)C	0.01	0.0
Compound_576	CCCCCNC(=O)c1coc(n1)[C@@H]1[C@H]2CC[C@@H]([C@@H]1Cc1ccccc1CCC(=O)O)O2	0.0	0.0
Compound_577	OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O	0.01	0.0
Compound_578	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cc(C#CC)c(=O)[nH]c1=O	0.01	0.0
Compound_579	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O	0.01	0.0
Compound_580	F[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2c1c(Cl)c(N1C[C@H](C3(C1)CC3)N)c(c2)F	0.0	0.0
Compound_581	CCCc1c(OCCCSc2ccc(c(c2CCC)O)C(=O)C)ccc(c1OCCCC(=O)O)C(=O)C	0.63	1.0
Compound_582	O=C(Nc1ccccc1)/C=C/c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O	0.08	0.0
Compound_583	CCOC(=O)COc1ccc2c(c1)C[C@H](CC2)NC[C@@H](c1cccc(c1)Cl)O	0.12	0.0
Compound_584	CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O	0.02	0.0
Compound_585	COc1cccc(c1)CCc1ccccc1OC[C@@H](OC(=O)CCC(=O)O)CN(C)C	0.02	0.0
Compound_586	OC(=O)CCn1c2CC[C@H](Cc2c2c1cccc2)NS(=O)(=O)c1ccc(cc1)F	0.01	0.0
Compound_587	CCCCCCC(c1cc(O)c2c(c1)OC([C@@H]1[C@@H]2CC(=CC1)CO)(C)C)(C)C	0.05	0.0
Compound_588	C(NC[C@H]1COc2c(O1)cccc2)CCOc1ccc2c(c1)OCO2	0.45	0.0
Compound_589	Nc1[nH]c(=O)c2c(n1)n(CCCCC(P(=O)(O)O)(F)F)cn2	0.01	0.0
Compound_590	CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC	0.55	1.0
Compound_591	O[C@H]1CCN(C1)C[C@@H](N(C(=O)C(c1ccccc1)c1ccccc1)C)c1ccccc1	0.0	0.0
Compound_592	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc(F)c(c5c4c(c3Cn1c2=O)[C@@H](N)CC5)C	0.01	0.0
Compound_593	CCCCCN(C(=O)[C@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC	0.03	0.0
Compound_594	CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)CC(C)C)C	0.03	0.0
Compound_595	OC[C@@H]1[C@@H](O)C[C@@]2([C@H]1C2)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_596	OC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O	0.0	0.0
Compound_597	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@]2(O)c1ccoc1)C)C	0.28	0.0
Compound_598	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c2ccc(s2)Br)c(=O)[nH]c1=O	0.01	0.0
Compound_599	O=C1NCCc2c1cccc2C	0.1	0.0
Compound_600	CCC(C(=O)O)(CC(=O)Nc1cccc(c1)/C=C/c1scc(n1)C1CCC1)CC	0.07	0.0
Compound_601	O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	0.02	0.0
Compound_602	Oc1ccc(cc1)C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=C2)C(=O)O	0.42	0.0
Compound_603	OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O	0.01	0.0
Compound_604	COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC	0.01	0.0
Compound_605	COCC(=O)N(c1ccccc1F)[C@H]1CCN(C[C@H]1C)CCn1nnn(c1=O)CC	0.02	0.0
Compound_606	OC(=O)Cc1c(c2ccc(cc2)Cl)c(c2n1CC(C2)(C)C)c1ccccc1	0.01	0.0
Compound_607	NC(=N)SCCc1ccc(cc1)CCSC(=N)N	0.18	0.0
Compound_608	NC(=N)SCCc1cccc(c1)CCSC(=N)N	0.11	0.0
Compound_609	CC(SC(=N)N)C	0.23	0.0
Compound_610	C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)OCc1oc(=O)oc1C)[C@H]1CCCO1)O	0.02	0.0
Compound_611	OC[C@H]1O[C@H]([C@H]([C@@H]1O)C#N)n1ccc(nc1=O)N	0.02	0.0
Compound_612	OC(=O)[C@@H](NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N)CCCNC(=O)c1ccccc1C(=O)O	0.01	0.0
Compound_613	COc1cc(C)c(c(c1C)C)S(=O)(=O)N[C@H](C(=O)N[C@@H](C(=O)N1CCCCC1)Cc1ccc(cc1)C(=N)N)CC(=O)O	0.01	0.0
Compound_614	O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccc(cc1)C(=N)N	0.02	0.0
Compound_615	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc2c3c1ncnc3n(nc2N)C	0.01	0.0
Compound_616	CCOC(=O)[C@@H](N[C@H]1CS[C@@H](CN(C1=O)CC(=O)O)c1cccs1)CCc1ccccc1	0.0	0.0
Compound_617	Fc1ccc(c2c1CCC2)OC[C@@H]1CNCCO1	0.03	0.0
Compound_618	S[C@H](C(=O)N[C@H]1CCS[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)Cc1ccccc1	0.0	0.0
Compound_619	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)F	0.3	0.0
Compound_620	O=C(N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)NCc1ccccc1)Cc1ccccc1	0.01	0.0
Compound_621	c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCc1nnn[nH]1	0.02	0.0
Compound_622	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCSCC1	0.02	0.0
Compound_623	CNc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccn2)c2c(N(C1=O)CC(=O)C(C)(C)C)cccc2	0.02	0.0
Compound_624	CC(C[C@@H](C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(=O)O)C	0.03	0.0
Compound_625	ONC(=O)C[C@H](C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(C)C	0.13	0.0
Compound_626	CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)I	0.0	0.0
Compound_627	ClCCN(C(=O)N(CC(=O)N)C)N=O	0.09	0.0
Compound_628	NC(=O)c1ccc(c2c1C[C@H](CO2)N(C1CCC1)C1CCC1)F	0.0	0.0
Compound_629	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC	0.21	0.0
Compound_630	CN(C[C@H]1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)NC2=O)C	0.01	0.0
Compound_631	ClCCN(C(=O)NC[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O)O)N=O	0.02	0.0
Compound_632	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1O)C(=O)N	0.03	0.0
Compound_633	O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C	0.0	0.0
Compound_634	Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@]([C@H]1O)(O)C#C)CO	0.01	0.0
Compound_635	COc1ccnc(c1C)C[S@@](=O)c1nc2c([nH]1)ccc(c2)n1cccc1	0.44	0.0
Compound_636	OC[C@H]1CNC[C@H]([C@@H]1O)O	0.02	0.0
Compound_637	CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(O[C@@H]1N2C)C	0.14	0.0
Compound_638	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nccc2N	0.03	0.0
Compound_639	C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I	0.08	0.0
Compound_640	O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.14	0.0
Compound_641	CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](NC1=O)O	0.01	0.0
Compound_642	O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)C(=O)N	0.01	0.0
Compound_643	CC(C(=O)COc1nc(N)nc2c1nc[nH]2)C	0.05	0.0
Compound_644	Clc1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.54	1.0
Compound_645	O=Nc1c(OCC2CCCCC2)nc(nc1N)N	0.03	0.0
Compound_646	OC(=O)CCc1c([nH]cc1C)C=C1C(=O)Nc2c1cccc2	0.04	0.0
Compound_647	O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1[nH]c2c(c1)ccnc2	0.05	0.0
Compound_648	NCc1cccc(c1)c1ccc(cc1)C(=O)N[C@@H]([C@H](C(=O)OC)Cc1cccc(c1)C(=N)N)C	0.01	0.0
Compound_649	O=C(c1cc2c(n1Cc1cccc(c1)C(=N)N)ccc(c2)OCc1ccccc1)NCc1ccc(cc1)[N+](C)(C)C	0.03	0.0
Compound_650	OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1O)O)O	0.39	0.0
Compound_651	O=c1oc2CCCCCCc2c(c1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O	0.11	0.0
Compound_652	OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C	0.0	0.0
Compound_653	COc1cc2nccc(c2cc1C(=O)N)Oc1ccc(c(c1)Cl)NC(=O)NC1CC1	0.02	0.0
Compound_654	CN1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1c(=O)[nH]c2c(c1N)c(F)ccc2	0.0	0.0
Compound_655	Clc1ccc(c(c1)Cl)C(=O)NS(=O)(=O)c1ccc(s1)Br	0.63	1.0
Compound_656	OC1CN(C1)CCCOCCc1ccc2c(c1)ccs2	0.04	0.0
Compound_657	OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O	0.28	0.0
Compound_658	Fc1ccc(cc1)C(c1ccc(cc1)F)(c1ccccc1)C(=O)N	0.25	0.0
Compound_659	O=C(C1CCNCC1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C	0.0	0.0
Compound_660	CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O	0.01	0.0
Compound_661	O=C1CC[C@@]2(N1)CC[C@@](NC2)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccccc1	0.0	0.0
Compound_662	N#Cc1cc(cc2c1cc(O)cc2)c1ccc(c(c1)F)O	0.78	1.0
Compound_663	Oc1ccc(cc1)c1oc2c(c1)cc(cc2)O	0.99	1.0
Compound_664	OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)C#C)F)F	0.26	0.0
Compound_665	OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)n1ccc(nc1=O)N	0.01	0.0
Compound_666	NCc1c(N)nc(nc1c1ccc(cc1Cl)Cl)c1cc(OC)cc(c1)OC	0.12	0.0
Compound_667	CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC1(CCC1)Cc1ccc(cc1)F	0.02	0.0
Compound_668	COCC(=O)NC/C=C/c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc(nc1)C	0.0	0.0
Compound_669	C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C1CCCc2c1cccc2	0.87	1.0
Compound_670	COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(c1)C	0.04	0.0
Compound_671	ONC(=O)[C@@H]1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)OCC#CC	0.27	0.0
Compound_672	Fc1cc2CN(CCn3c2c(c1)c(c3)C1=C(C(=O)NC1=O)c1cnc2n1cccc2)C(=O)N1CCCCC1	0.0	0.0
Compound_673	OCCNS(=O)(=O)c1cc(ccc1Cl)c1sc(nc1C)NC(=O)C	0.02	0.0
Compound_674	Oc1ccc2c(c1)oc(n2)c1cccc2c1cccc2O	0.8	1.0
Compound_675	C=Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O	0.55	1.0
Compound_676	Cc1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C	0.26	0.0
Compound_677	CN1CCC(CC1)C(=O)c1cccc(n1)NC(=O)c1c(F)cc(cc1F)F	0.0	0.0
Compound_678	ONC(=O)c1cnc(nc1)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2	0.02	0.0
Compound_679	ONC(=O)[C@@H](C1CCOCC1)NS(=O)(=O)c1ccc(c(c1)C)F	0.05	0.0
Compound_680	ONC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C	0.18	0.0
Compound_681	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)c(CCc1ccncc1)c[nH]2	0.04	0.0
Compound_682	O=C(NC(=O)c1cc(F)c(cc1Cl)F)Nc1ccc(cc1OC(F)(F)F)C(=O)O	0.27	0.0
Compound_683	ONC(=O)/C=C/c1cccc(c1)S(=O)(=O)Nc1ccccc1	0.42	0.0
Compound_684	COc1ccc(cc1)CNC(=O)Nc1ncc(s1)N(=O)=O	0.03	0.0
Compound_685	N#CCC(=O)N1CC[C@H]([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C	0.0	0.0
Compound_686	C1CN(C[C@H](C1)Oc1ccc(cc1)n1cncc1)Cc1ccc2c(c1)OCO2	0.08	0.0
Compound_687	COC(=O)N(c1c(N)nc(nc1N)c1nn(c2c1cccn2)Cc1ccccc1F)C	0.02	0.0
Compound_688	Cc1cn([C@@H]2O[C@@](C=C2)(CO)C#C)c(=O)[nH]c1=O	0.01	0.0
Compound_689	O=c1[nH]c(=Cc2nc[nH]c2C(C)(C)C)c(=O)[nH]/c/1=C\c1ccccc1	0.27	0.0
Compound_690	NC1CCN(CC1)c1cccc2c1nc(cc2)n1cnc2c1ccc(c2)OCC1(C)COC1	0.01	0.0
Compound_691	Brc1cnc2n1cc(cc2NCc1cncnc1)c1ccccc1	0.51	1.0
Compound_692	Cc1cnc2n1ccnc2NCc1ccncc1	0.18	0.0
Compound_693	COc1ccnc(c1)NC1CCN(CC1)C(=O)c1ccc(cc1)C#N	0.04	0.0
Compound_694	C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(c1=O)cccc3c1nc3c(O2)cccc3[nH]c1=O	0.0	0.0
Compound_695	O=C(Nc1[nH]nc(c1)C1CC1)Cc1ccc2c(c1)cccc2	0.02	0.0
Compound_696	CCCCCS(=O)(=O)NC(=O)c1ccc2c(c1)n(Cc1ccc(cc1Cl)Cl)c(n2)C	0.2	0.0
Compound_697	CCN(Cc1ccc2c(c1)ccc(c2)COC(=O)Nc1ccc(cc1)C(=O)NO)CC	0.01	0.0
Compound_698	ONC(=O)CCCCCCC(=O)Nc1cccnc1	0.05	0.0
Compound_699	Oc1cc(O)c(cc1c1n[nH]cc1N1CCNCC1)Cl	0.07	0.0
Compound_700	ONC(=O)[C@H](N1CC[C@@](C1=O)(C)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)C	0.13	0.0
Compound_701	Fc1ccc(cc1C(=O)N1CCNCCC1)Cc1n[nH]c(=O)c2c1cccc2	0.0	0.0
Compound_702	ONC(=O)[C@H]1CC(=O)N(CN1S(=O)(=O)c1ccc(cc1)OC)Cc1ccccc1	0.15	0.0
Compound_703	ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl	0.15	0.0
Compound_704	O=N(=O)c1cn2c(n1)OC[C@H](C2)OCc1ccc(cc1)OC(F)(F)F	0.02	0.0
Compound_705	Nc1ccc(cc1)C1=NN(C(=O)C)[C@@H](Cc2c1cc1OCOc1c2)C	0.07	0.0
Compound_706	O=C(c1ccc(c(c1)Cl)F)N[C@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(=O)C	0.83	1.0
Compound_707	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@](C2)(C)O	0.1	0.0
Compound_708	OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(NC(C)C)nc2c1cc(Cl)c(c2)Cl	0.11	0.0
Compound_709	CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCCO)OC	0.72	1.0
Compound_710	COC([C@@H](C(=O)O)Oc1nc(OC)cc(n1)OC)(c1ccccc1)c1ccccc1	0.06	0.0
Compound_711	CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O	0.01	0.0
Compound_712	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CCNC(C)C	0.02	0.0
Compound_713	CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)(C)C	0.06	0.0
Compound_714	OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1)Cc1c[nH]c2c1cccc2	0.02	0.0
Compound_715	OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F	0.01	0.0
Compound_716	O=C(/C=C/c1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1	0.01	0.0
Compound_717	CC(NC(=O)C[C@H]1CCCN(c2c1cccc2)C(=O)c1ccc(cc1Cl)N1CCCC1)C	0.02	0.0
Compound_718	COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)O	0.14	0.0
Compound_719	Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N	0.1	0.0
Compound_720	CC[N+](CCOc1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)(CC)CC	0.04	0.0
Compound_721	OC[C@H](COP(=O)(O)O)O	0.04	0.0
Compound_722	O=[S@](c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F	0.09	0.0
Compound_723	CO[C@@]1(NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O)C(=O)N2[C@@H]1OCC(=C2C(=O)O)CSc1nnnn1C	0.0	0.0
Compound_724	O[C@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C	0.0	0.0
Compound_725	O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C	0.0	0.0
Compound_726	OC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(cc1)OCC=C(C)C	0.44	0.0
Compound_727	S[C@@H]([C@@H](C(=O)O)S)C(=O)O	0.19	0.0
Compound_728	O=C1N(Cc2ccccc2)[C@@H]2[C@H](N1Cc1ccccc1)C[S@@+]1[C@@H]2CCC1	0.04	0.0
Compound_729	CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)Cl	0.01	0.0
Compound_730	OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21	0.03	0.0
Compound_731	Nc1cccc(c1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1cccc(c1)N)Cc1ccccc1)O	0.01	0.0
Compound_732	CCn1c2ncccc2c(=O)n(c2c1cc(cc2)N(=O)=O)C	0.03	0.0
Compound_733	CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N	0.05	0.0
Compound_734	CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1ncnc2N	0.22	0.0
Compound_735	CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1ncnc2N	0.1	0.0
Compound_736	CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N	0.31	0.0
Compound_737	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)nc([nH]2)C)C	0.0	0.0
Compound_738	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O	0.2	0.0
Compound_739	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_740	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.02	0.0
Compound_741	CNC(=O)c1cccc(c1)CN1[C@H](COc2ccccc2)[C@H](O)[C@H]([C@H](N(S1(=O)=O)Cc1ccccc1)COc1ccccc1)O	0.06	0.0
Compound_742	COc1cc(ccc1O)CN1N(Cc2ccccc2)C[C@H]([C@H](N(C1=O)Cc1ccc(c(c1)OC)O)Cc1ccccc1)O	0.02	0.0
Compound_743	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)CC1CC1	0.04	0.0
Compound_744	O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(C(=O)N([C@@H]1COc1ccccc1)Cc1ccccc1)Cc1ccccc1	0.03	0.0
Compound_745	COc1ccc(cc1Cc1nc2c([nH]1)nc(nc2N)F)OC	0.27	0.0
Compound_746	C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N	0.26	0.0
Compound_747	CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1nc(F)nc2N	0.3	0.0
Compound_748	O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.46	0.0
Compound_749	CC(=O)Nc1c(O)cc(cc1N(=O)=O)C(=O)O	0.2	0.0
Compound_750	OC(=O)CCc1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cccc2	0.06	0.0
Compound_751	OC(=O)[C@H]1CCCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N	0.03	0.0
Compound_752	O=C(Nc1snc(c1C(=O)N)OCc1c(F)cc(cc1F)Br)NCCCCN1CCCC1	0.01	0.0
Compound_753	Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)N1CCNCC1	0.0	0.0
Compound_754	N#Cc1ccccc1Cn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CCC[C@H](C1)N	0.0	0.0
Compound_755	NCCCN([C@H](c1nc2snc(c2c(=O)n1Cc1ccccc1)C)C(C)C)C(=O)c1ccc(cc1)C	0.02	0.0
Compound_756	Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(N[C@H](C(=O)OC)C)Oc2ccccc2)O)c(=O)[nH]c1=O	0.01	0.0
Compound_757	CCN(CCN(C(=O)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)CC	0.01	0.0
Compound_758	CCCCc1nc(C)c(c(=O)n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CC(=S)N(C)C	0.04	0.0
Compound_759	CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccccc1	0.02	0.0
Compound_760	SC[C@H]([C@@H](CS)O)O	0.46	0.0
Compound_761	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.02	0.0
Compound_762	OC(=O)/C=C(\C(=O)O)/C	0.14	0.0
Compound_763	OC[C@H]1O[C@H](O)C[C@H]([C@H]1O)O	0.29	0.0
Compound_764	OC[C@H](CS)O	0.66	1.0
Compound_765	OC(=O)C/C(=C/C(=O)O)/C(=O)O	0.15	0.0
Compound_766	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)N	0.04	0.0
Compound_767	CCCC[C@H](CO)O	0.9	1.0
Compound_768	C[C@@H](CBr)O	0.93	1.0
Compound_769	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(nc1=O)N	0.02	0.0
Compound_770	CSC[C@@H](C(=O)O)N	0.01	0.0
Compound_771	OC[C@H](C(=O)O)OP(=O)(O)O	0.02	0.0
Compound_772	OC(=O)[C@H](COP(=O)(O)O)N	0.02	0.0
Compound_773	NCc1c[nH]c2c1c(=O)nc([nH]2)N	0.05	0.0
Compound_774	CC(=O)OP(=O)(O)O	0.11	0.0
Compound_775	SCC[C@@H](CCCCC(=O)O)S	0.65	1.0
Compound_776	O=CCP(=O)(O)O	0.07	0.0
Compound_777	O=C(c1ccccc1)C/C=C/C(=O)C(=O)O	0.67	1.0
Compound_778	OC[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O	0.04	0.0
Compound_779	SCC[C@@H](CCCCC(=O)N)S	0.11	0.0
Compound_780	O[C@@H]([C@H](C(=O)O)O)COP(=O)(O)O	0.01	0.0
Compound_781	OC(=O)[C@@H](COP(=O)(O)O)O	0.02	0.0
Compound_782	O=C[C@@H](COP(=O)(O)O)O	0.05	0.0
Compound_783	NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS	0.02	0.0
Compound_784	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O	0.51	1.0
Compound_785	O=CC[C@H](C(=O)O)N	0.03	0.0
Compound_786	O=C(OP(=O)(O)O)C[C@@H](C(=O)O)N	0.01	0.0
Compound_787	O[C@@H]([C@@H](C(=O)O)N)COP(=O)(O)O	0.01	0.0
Compound_788	O=C(N[C@H](C(=O)NCC(=O)O)CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@@H](C(=O)O)N	0.06	0.0
Compound_789	OCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.27	0.0
Compound_790	OCSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.27	0.0
Compound_791	OCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N	0.27	0.0
Compound_792	O[C@H]1[C@H](O)CC(=C[C@H]1OP(=O)(O)O)C(=O)O	0.02	0.0
Compound_793	CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C	0.13	0.0
Compound_794	N#Cc1ccc2cc1Oc1ccc3c(c1)c(ccc3)N1CC[C@@H](NCc3n(C2)cnc3)C1=O	0.0	0.0
Compound_795	CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)C=O	0.05	0.0
Compound_796	CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)N(=O)=O)C=O	0.07	0.0
Compound_797	CN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.05	0.0
Compound_798	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	0.17	0.0
Compound_799	O=C(Cc1ccc(cc1)I)NC[P@@H](=O)O	0.39	0.0
Compound_800	COCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.03	0.0
Compound_801	CN[C@@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.08	0.0
Compound_802	CN[C@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.08	0.0
Compound_803	CSC[C@H]1C(=S)Nc2c(N1C(=O)OC(C)C)cc(cc2)OC	0.44	0.0
Compound_804	O=CN[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C	0.09	0.0
Compound_805	O=C(C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)C	0.32	0.0
Compound_806	CCC(=O)c1ccc(c(c1O)[C@@H]1C[C@@H]1NC(=O)Nc1ccc(cn1)Br)F	0.12	0.0
Compound_807	O[C@@H](CNS(=O)(=O)c1ccccn1)CNC(=O)[C@@H](c1cccc(c1)c1ccccc1)CC(C)C	0.04	0.0
Compound_808	NCCCCNNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCC	0.05	0.0
Compound_809	CC(OC(=S)Nc1ccc(c(c1)C(=O)OC(C)C)Cl)C	0.9	1.0
Compound_810	O=C1N(C)c2c(C1=O)cc(cc2)S(=O)(=O)N1CCC[C@H]1COc1ccccc1	0.09	0.0
Compound_811	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[C@H](C(=O)O)Cc1ccc2c(c1)c(=O)nc([nH]2)N	0.0	0.0
Compound_812	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)c(=O)nc([nH]2)N	0.01	0.0
Compound_813	NCc1cccc(c1)C/N=C(\N)/C	0.05	0.0
Compound_814	C[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_815	O[C@H]1C[C@@H](O[C@@H]1C)n1ccc(=O)[nH]c1=O	0.0	0.0
Compound_816	CC[n+]1c(C)c(C(=O)OC(C)C)c(c(c1C(=O)O)C(=O)O)c1ccccc1Cl	0.04	0.0
Compound_817	Nc1nc(N)c2c(n1)NC[C@H](N2)c1ccccc1	0.63	1.0
Compound_818	O[C@@H]1[C@H](COP(=O)(O)O)O[C@@H]([C@H]1O)COP(=O)(O)O	0.04	0.0
Compound_819	COc1cccc(c1)N1C=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.22	0.0
Compound_820	O=C(Cn1c(ncc(c1=O)NS(=O)(=O)C)c1ccc(cc1)N)N[C@H](C(=O)C(F)(F)F)C(C)C	0.06	0.0
Compound_821	IC[C@@H](C(=O)O)Cc1ccccc1	0.64	1.0
Compound_822	OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N	0.03	0.0
Compound_823	ONC(=O)[C@H](C(=O)O)CC(C)C	0.1	0.0
Compound_824	O=c1[nH]n(CCc2ccccc2)c(=O)c2c1cccc2	0.02	0.0
Compound_825	COc1cccc(c1)N1CCc2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.05	0.0
Compound_826	O[C@H]1CN(Cc2cccs2)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.03	0.0
Compound_827	COc1ccc(cc1)N1C[C@H](O)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.18	0.0
Compound_828	Nc1cc(N)c2c(c1)c(=O)[nH][nH]c2=O	0.13	0.0
Compound_829	OC(=O)CCCCC[C@H]([C@@H](N)C)CC(=O)O	0.02	0.0
Compound_830	O=CN1CCN(CC1)c1ccc(cc1)C[C@H]1C(=O)Nc2c1cccc2	0.01	0.0
Compound_831	CNS(=O)(=O)Nc1ccc(n(c1=O)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccccc1	0.14	0.0
Compound_832	O=N(=O)c1cccc2c1[nH]nc2Br	0.29	0.0
Compound_833	Brc1c(Br)c(Br)c2c(c1Br)[nH]nn2	0.85	1.0
Compound_834	Oc1ccc(cc1SCC/C=C/P(=O)(O)O)F	0.34	0.0
Compound_835	O=C1N=c2c(=C1CNc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2	0.05	0.0
Compound_836	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)O	0.02	0.0
Compound_837	O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C	0.35	0.0
Compound_838	O=C1C=Cc2c1cccc2N(=O)=O	0.97	1.0
Compound_839	OP(=O)(Oc1ccc(cc1)Cc1ccc(cc1)OP(=O)(O)O)O	0.66	1.0
Compound_840	SCNCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N	0.12	0.0
Compound_841	OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1CCCCCP(=O)(O)O)O)O)O	0.01	0.0
Compound_842	NC(=N)c1ccc2c(c1)[nH]cn2	0.05	0.0
Compound_843	OC[C@H]([C@H]([C@H](CNc1nc(O)[nH]c(=O)c1N=O)O)O)O	0.0	0.0
Compound_844	O=N(=O)c1cccc2c1nn(c2)C(=N)N	0.6	1.0
Compound_845	OCC1=Nc2c(N[C@@]1(C)CCc1ccccc1)nc([nH]c2=O)N	0.01	0.0
Compound_846	c1ccc(cc1)CNc1c2CCCCc2nc2c1cccc2	0.03	0.0
Compound_847	N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1)Cc1ccccc1	0.0	0.0
Compound_848	CCCOc1ccc(cc1Cl)CC(=O)O	0.84	1.0
Compound_849	OC(=O)Cn1c(=O)c2cccc3c2c(c1=O)ccc3	0.02	0.0
Compound_850	OC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	0.04	0.0
Compound_851	O=C(c1nc2c([nH]1)cc(cc2)C(=N)N)c1nc2c([nH]1)cc(cc2)C(=N)N	0.03	0.0
Compound_852	Oc1ccc(cc1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O	0.0	0.0
Compound_853	CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N(C)C)CN(C=O)O	0.02	0.0
Compound_854	OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccccn1)c1ccc(cc1)Cl	0.0	0.0
Compound_855	NC(=N)c1ccc2c(c1)[nH]c(n2)C(c1nc2c([nH]1)cc(cc2)C(=N)N)(O)O	0.01	0.0
Compound_856	CN1CCC[C@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2	0.03	0.0
Compound_857	Cc1cccc(c1)[C@]12SCCN1C(=O)c1c2cccc1	0.25	0.0
Compound_858	COC(=O)[C@@H]1CS[C@]2(N1C(=O)c1c2cccc1)c1ccccc1	0.3	0.0
Compound_859	O[C@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O	0.08	0.0
Compound_860	O[C@@H]1[C@@H](CP(=O)(O)O)C[C@@](C[C@H]1O)(O)C(=O)O	0.01	0.0
Compound_861	O=C(c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.85	1.0
Compound_862	O=C(CC(=O)C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)NCCc1ccccn1	0.01	0.0
Compound_863	CC[C@](C(=O)O)(Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O[C@](C(=O)O)(CC)C)C	0.78	1.0
Compound_864	OC(=O)c1cccc2c1oc1c2cccc1C(=O)O	0.19	0.0
Compound_865	ONC(=O)c1ccc(c(c1)O)O	0.29	0.0
Compound_866	SC[C@H](C(=O)NCC(=O)O)Cc1ccccc1	0.02	0.0
Compound_867	CCSC(=Nc1ccc(cc1)C(F)(F)F)N	0.36	0.0
Compound_868	C=CC[C@H]([C@H]1CCC[C@@H]1O)C=O	0.88	1.0
Compound_869	OC(=O)C1=CCCNC1	0.01	0.0
Compound_870	OC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)c1ccccc1	0.06	0.0
Compound_871	CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)ccc(=O)[nH]3	0.01	0.0
Compound_872	Clc1ccc(c(c1)Cl)[C@@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1	0.01	0.0
Compound_873	OC(=O)[C@@H](CP(=O)(O)O)N	0.01	0.0
Compound_874	SC[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)CCC[C@@H](C(=O)O)N	0.04	0.0
Compound_875	OC(=O)[C@H](CCCN=C(S)N)N	0.01	0.0
Compound_876	Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C	0.03	0.0
Compound_877	FC(C(c1cccc(c1)[N+](C)(C)C)(O)O)(F)F	0.1	0.0
Compound_878	Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.05	0.0
Compound_879	NS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.02	0.0
Compound_880	CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)Cl	0.03	0.0
Compound_881	CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C#N	0.01	0.0
Compound_882	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl	0.02	0.0
Compound_883	CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](CC(=O)NO)CC(C)C	0.17	0.0
Compound_884	ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1	0.09	0.0
Compound_885	S[C@H](C(=O)O)Cc1ccc(cc1)I	0.96	1.0
Compound_886	ONC(=O)COP(=O)(O)O	0.05	0.0
Compound_887	OC(=O)c1cccc2c1Oc1c(N2c2cccc(c2)C(F)(F)F)cccc1C(=O)O	0.07	0.0
Compound_888	CC[N+](=C1C=CC(=C(c2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)c2ccc(cc2)N(CC)CC)C=C1)CC	0.58	1.0
Compound_889	O=C1N(CC[C@@H]1NS(=O)(=O)c1cc2c(s1)cccn2)Cc1cc(ccc1O)C(=N)N	0.03	0.0
Compound_890	C=C=CCNCCCCNCC=C=C	0.49	0.0
Compound_891	C/C(=C\CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CCC=C(C)C)\C	0.04	0.0
Compound_892	CC(=CCCC(=CCC1=C(C)C(=O)c2c(C1=O)cccc2)C)CC/C=C(/CCC=C(C)C)\C	0.04	0.0
Compound_893	O=C(NC12CC3CC(C2)CC(C1)C3)NCc1ccc(cc1)N=C(N)N	0.12	0.0
Compound_894	CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H](CC(=O)O)O)C	0.03	0.0
Compound_895	OC(=O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O	0.01	0.0
Compound_896	O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CC(C)C	0.19	0.0
Compound_897	CC(=O)N(CCOP(=O)(O)O)Br	0.79	1.0
Compound_898	NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	0.07	0.0
Compound_899	C[C@@H](C(=O)N[C@H](C(=O)N)C)NC(=O)OC(C)(C)C	0.05	0.0
Compound_900	NC(=Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)ccc(c2)C(=N)N)N	0.09	0.0
Compound_901	O=C(Cn1c(ncc(c1=O)N)c1ccccc1)N[C@@H]([C@H](c1nnc(o1)C(C)(C)C)O)C(C)C	0.01	0.0
Compound_902	CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)CC(C)C)OP(=O)(O)O	0.15	0.0
Compound_903	CCCC[C@@H]([P@](=O)(Oc1ccccc1)O)NC(=O)CCC(=O)O	0.08	0.0
Compound_904	CCCCCNC(=O)[C@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)N[C@H](C(=O)O)Cc1ccccc1	0.04	0.0
Compound_905	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)N(=O)=O)CC[C@@H](C(=O)O)N	0.02	0.0
Compound_906	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N	0.03	0.0
Compound_907	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.05	0.0
Compound_908	O=C1Nc2c(/C/1=C/c1cc3c([nH]1)CCCC3)cc(cc2)S(=O)(=O)N(C)C	0.02	0.0
Compound_909	C[C@H](C[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O	0.3	0.0
Compound_910	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.05	0.0
Compound_911	C[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Oc1ccccc1	0.01	0.0
Compound_912	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(F)c(=O)[nH]c1=O	0.0	0.0
Compound_913	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(F)nc2N	0.0	0.0
Compound_914	CNCc1ccccc1c1cccs1	0.48	0.0
Compound_915	Oc1cc(ccc1NS(=O)(=O)c1ccsc1C(=O)O)C(=O)O	0.25	0.0
Compound_916	OC(=O)c1sccc1S(=O)(=O)Nc1cccc(c1)N(=O)=O	0.53	1.0
Compound_917	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C	0.19	0.0
Compound_918	OC[C@H]1OC(=O)[C@@H]([C@H]([C@H]1O)O)O	0.24	0.0
Compound_919	COc1ccc2c(n1)c(Nc1cc(CN3CCCC3)c(c(c1)CN1CCCC1)O)c1c(n2)cc(cc1)Cl	0.01	0.0
Compound_920	c1ccc(cc1)c1ncc(s1)c1n[nH]cc1	0.62	1.0
Compound_921	O=N(=O)c1ccc(cc1)c1ccn[nH]1	0.96	1.0
Compound_922	CNCc1ccc2c(c1)c1ccccc1n2CC	0.4	0.0
Compound_923	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(O)C	0.03	0.0
Compound_924	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.0	0.0
Compound_925	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)O)C	0.01	0.0
Compound_926	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C	0.03	0.0
Compound_927	Oc1ccc(cc1)C(=NNc1ccc(cc1N(=O)=O)N(=O)=O)c1ccc(cc1)O	0.76	1.0
Compound_928	CC(CN(C(=O)NC(C)(C)C)C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)N)Cc1ccccc1)O)C	0.02	0.0
Compound_929	COc1cc2CN(CCc3ccc(cc3)NC(=O)c3cccc4c3[nH]c3c(OC)cccc3c4=O)CCc2cc1OC	0.0	0.0
Compound_930	CC[C@H]1C(=O)Nc2c(N1C(=O)OC(C)C)cc(cc2)F	0.37	0.0
Compound_931	CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N	0.01	0.0
Compound_932	OCC1=C(C)C=C2C1=C(C)C1([C@@](C2=O)(C)O)CC1	0.4	0.0
Compound_933	NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@@H]1C[C@H](CN1C(=O)C)O	0.02	0.0
Compound_934	O=C(c1ccccc1)C[n+]1csc(c1C)C	0.08	0.0
Compound_935	CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C	0.11	0.0
Compound_936	OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2	0.48	0.0
Compound_937	ClCCNP(=O)(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)NCCCl	0.05	0.0
Compound_938	CCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)N)C1CC1	0.1	0.0
Compound_939	CCOC(=O)[C@@H](CC1(CCCC1)C(=O)N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1	0.01	0.0
Compound_940	CCOC(=O)/C=C/[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	0.02	0.0
Compound_941	OC[C@@H]1OC[C@@H](O1)n1cnc2c1nc(N)nc2N	0.05	0.0
Compound_942	FCSC(=O)[C@@]1(OC(=O)CC)[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	0.04	0.0
Compound_943	Fc1ccc(c(c1)F)[C@]1(CO[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N1CCN(C1=O)C(C)C)Cn1cncn1	0.04	0.0
Compound_944	COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1c[nH]cn1)NC(=O)CC(N)(C)C	0.03	0.0
Compound_945	OCC[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(=O)c2c(C1=O)cccc2OC	0.2	0.0
Compound_946	C#Cc1cccc(c1)c1cc(=O)n(c2c1cc(cc2)[C@@](c1cncn1C)(c1ccc(cc1)Cl)O)C	0.05	0.0
Compound_947	COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCC[C@H](N(S(=O)(=O)c1ccc(cc1)N)CC(C)C)CO	0.11	0.0
Compound_948	N#Cc1ccc2c(c1)CN([C@@H](CN2Cc1[nH]cnc1)Cc1ccccc1)S(=O)(=O)c1cccs1	0.15	0.0
Compound_949	CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(cn2)c2cccc(c2)F)[C@H](OC1=O)C	0.05	0.0
Compound_950	CC(C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](NC1=O)Cc1c[nH]c2c1cccc2)CC(=O)O)C(C)C)C	0.02	0.0
Compound_951	CNC(=O)c1ccc(c(c1)Nc1ncnc2c1cnn2c1ccccc1)C	0.04	0.0
Compound_952	COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(n3c1ncc3C)ccc(c2)Br	0.01	0.0
Compound_953	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C	0.07	0.0
Compound_954	O=C1N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1	0.0	0.0
Compound_955	N#C/C(=C\1/SC[C@H](S1)c1ccc(cc1Cl)Cl)/n1cncc1	0.07	0.0
Compound_956	O[C@H](COc1ccc(cc1)CCC(=O)OC[C@@H]1COC(O1)(C)C)CNCCNC(=O)N1CCOCC1	0.01	0.0
Compound_957	CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O	0.67	1.0
Compound_958	ClCCN(c1cc(C(=O)N)c(cc1N(=O)=O)N(=O)=O)CCCl	0.36	0.0
Compound_959	COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2[C@]([C@@H]1C(=O)N1CCC[C@H]1C(=O)N)(O)c1ccccc1Cl)Cl	0.02	0.0
Compound_960	OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O	0.02	0.0
Compound_961	NCC1(CC(=O)O)C[C@@H]([C@H](C1)C)C	0.01	0.0
Compound_962	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N/N=C/C1CCCCC1)nc2N	0.01	0.0
Compound_963	Oc1cccc(c1)C1=C2CCC(=C(c3cccc(c3)O)c3ccc([nH]3)C(=c3[nH]c(=C(c4[nH]c1cc4)c1cccc(c1)O)cc3)c1cccc(c1)O)N2	0.14	0.0
Compound_964	CC(C[C@@H](C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)NC(=O)c1cc2c(o1)cccc2)C	0.12	0.0
Compound_965	OCCCO[C@@H]1[C@H](O)CC(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)C(=C)[C@H]1O	0.05	0.0
Compound_966	CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OC(C)C)C	0.85	1.0
Compound_967	COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)Cc1ccccc1)O	0.02	0.0
Compound_968	O=C(N1CCC[C@](C1)(CCCN1CCC(CC1)(c1ccccc1)N(C(=O)C)C)c1ccc(c(c1)Cl)Cl)c1ccccc1	0.01	0.0
Compound_969	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)C)O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2	0.1	0.0
Compound_970	O=C(N1CCC(CC1)Cn1c(C)nc2c1ccnc2)/C=C(\c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/c1ccccc1	0.0	0.0
Compound_971	O=C(c1cccc(c1)N(=O)=O)Nc1cc(ccc1Oc1ccc(c(c1)C(=O)O)C(=O)O)NC(=O)c1cccc(c1)N(=O)=O	0.19	0.0
Compound_972	Fc1ccc(c(c1)C)[C@H]1CNCCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C	0.01	0.0
Compound_973	Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)O	0.0	0.0
Compound_974	O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C	0.1	0.0
Compound_975	NCc1c[nH]c(=S)n1[C@H]1CCc2c(C1)cc(cc2F)F	0.01	0.0
Compound_976	COC(=O)c1cnc2n1CCc1c(C2=C2CCN(CC2)CCc2ccc(cc2)OCc2ccc3c(n2)cccc3)cccc1	0.01	0.0
Compound_977	OC(=O)CCC(=O)Oc1c(cc(cc1C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C	0.26	0.0
Compound_978	CCCN1CC(=C(C1=O)c1ccc(cc1)C)c1ccc(cc1)S(=O)(=O)C	0.24	0.0
Compound_979	N#Cc1ccc(c(c1Cl)C)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O	0.01	0.0
Compound_980	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C	0.0	0.0
Compound_981	OC[C@H](CONC(=O)c1ccc(c(c1Nc1ccc(cc1F)I)F)F)O	0.0	0.0
Compound_982	CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CCNCC1	0.0	0.0
Compound_983	C/C(=C\Cn1c(=O)c2cccc(c2[nH]c2c1cc(O)cc2O)O)/CC/C=C(/CCC=C(C)C)\C	0.04	0.0
Compound_984	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(=O)c2c(C1=O)cccc2OC	0.03	0.0
Compound_985	Cc1ccc(c(c1)C)Oc1ccccc1c1csc(n1)N=C1NCCCN1	0.04	0.0
Compound_986	CNC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCN1C(=O)N(C(C1=O)(C)C)C)S)CC(C)C	0.08	0.0
Compound_987	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C)c1ccnc(c1)c1[nH]nnn1	0.07	0.0
Compound_988	Clc1cccc(c1)[C@@H]1CCO[P@@](=O)(O1)COCCn1cnc2c1ncnc2N	0.11	0.0
Compound_989	O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)c(N)ccc2	0.0	0.0
Compound_990	C[C@H]1CNCCCN1S(=O)(=O)c1cccc2c1c(F)cnc2	0.01	0.0
Compound_991	O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)[C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1	0.06	0.0
Compound_992	N[C@H]1CCCC[C@H]1Nc1ncc(c(n1)Nc1cccc(c1)C)C(=O)N	0.0	0.0
Compound_993	C[C@@H]1CN([C@H](CN1C(=O)c1ccc(cc1)C#N)C)C(=O)[C@](C(F)(F)F)(O)C	0.02	0.0
Compound_994	CCOc1ccc(cc1)c1cc(cn1c1ccc(cc1)S(=O)(=O)N)C	0.36	0.0
Compound_995	COc1cc(OC)cc(c1/C=C/S(=O)(=O)Cc1ccc(c(c1)NCC(=O)O)OC)OC	0.09	0.0
Compound_996	CCO[C@H](C(=O)O)Cc1ccc2c(c1)ccn2Cc1nc(oc1C)c1ccccc1Cl	0.11	0.0
Compound_997	Brc1cnc2nc1NCCCNS(=O)(=O)c1cc(N2)ccc1	0.01	0.0
Compound_998	CNC(=O)c1ccc2c(c1)ccc(c2)[C@@]1(O)CCn2c1cnc2	0.03	0.0
Compound_999	C=CC[N+]1(CCCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)CC)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)OC(=O)C)N1CCCCC1	0.02	0.0
Compound_1000	COc1cc(cc(c1OC)OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1cccnc1)CCCc1cccnc1	0.06	0.0