Index	SMILES	Probability	Label
Compound_1	Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C(=O)O)(C)C	0.01	0.0
Compound_2	CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.07	0.0
Compound_3	CCN(C(=O)c1cccc(c1)C)CC	0.55	1.0
Compound_4	COc1ccc(c(c1)O)C(=O)c1ccccc1	0.99	1.0
Compound_5	OCC(CN(c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)NCC(CO)O)I)C(=O)C)O	0.01	0.0
Compound_6	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.0	0.0
Compound_7	Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.01	0.0
Compound_8	CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C	0.71	1.0
Compound_9	CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_10	OCC(CNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)CO)C)I)O	0.01	0.0
Compound_11	OCC(NC(=O)c1c(I)c(C(=O)NC(CO)CO)c(c(c1I)NC(=O)C(O)C)I)CO	0.01	0.0
Compound_12	COCC(=O)Nc1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)N(CC(CO)O)C)I	0.01	0.0
Compound_13	CC(=O)Nc1ccc(cc1)O	0.91	1.0
Compound_14	COc1cc(OC)nc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.21	0.0
Compound_15	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.22	0.0
Compound_16	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	0.1	0.0
Compound_17	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.32	0.0
Compound_18	CC(N1C(=O)c2ccccc2NS1(=O)=O)C	0.93	1.0
Compound_19	COCC(N(c1c(C)csc1C)C(=O)CCl)C	0.86	1.0
Compound_20	CC(N(C(=O)C(C)(C)C)Cc1ccccc1)C	0.55	1.0
Compound_21	CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.15	0.0
Compound_22	O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C	0.77	1.0
Compound_23	COCC(N(c1c(C)csc1C)C(=O)C(=O)O)C	0.07	0.0
Compound_24	COCC(N(c1c(C)csc1C)C(=O)CS(=O)(=O)O)C	0.27	0.0
Compound_25	OC(=O)COc1ccc(cc1C)Cl	0.77	1.0
Compound_26	CCNc1nc(NCC)nc(n1)Cl	0.95	1.0
Compound_27	COCC(N(c1c(C)cccc1CC)C(=O)C(=O)O)C	0.92	1.0
Compound_28	CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C	0.02	0.0
Compound_29	OC(=O)COc1ccc(cc1Cl)Cl	0.66	1.0
Compound_30	COCC(N(c1c(C)cccc1CC)C(=O)CCl)C	0.99	1.0
Compound_31	ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1	0.17	0.0
Compound_32	OC(=O)C(Oc1ccc(cc1Cl)Cl)C	0.98	1.0
Compound_33	O=C(N(C)C)Nc1ccc(c(c1)Cl)C	0.98	1.0
Compound_34	COCN(c1c(CC)cccc1CC)C(=O)CCl	0.99	1.0
Compound_35	COc1c(Cl)ccc(c1C(=O)O)Cl	0.92	1.0
Compound_36	CC(Nc1nc(N)nc(n1)O)C	0.67	1.0
Compound_37	CCNc1nc(NC(C)C)nc(n1)O	0.4	0.0
Compound_38	Cn1sc(cc1=O)Cl	0.54	1.0
Compound_39	CSc1nc(nc(n1)N)NC(C)(C)C	0.64	1.0
Compound_40	CCNc1nc(Cl)nc(n1)NC(C)(C)C	0.36	0.0
Compound_41	CC(c1ccc(cc1)NC(=O)N)C	0.81	1.0
Compound_42	O=C(N(C)C)Nc1ccc(cc1)C(C)C	0.97	1.0
Compound_43	CCNc1nc(N)nc(n1)Cl	0.92	1.0
Compound_44	CCNc1nc(NC(C)C)nc(n1)Cl	0.95	1.0
Compound_45	NC(=O)Nc1ccc(c(c1)Cl)Cl	0.8	1.0
Compound_46	O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C	0.93	1.0
Compound_47	O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_48	CNC(=O)Nc1ccc(c(c1)Cl)Cl	0.9	1.0
Compound_49	CN(S(=O)(=O)Nc1ccccc1)C	0.7	1.0
Compound_50	Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.08	0.0
Compound_51	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.06	0.0
Compound_52	CCCCCCCCn1sccc1=O	0.76	1.0
Compound_53	O=c1[nH]sc2c1cccc2	0.63	1.0
Compound_54	CSc1nc(NC2CC2)nc(n1)NC(C)(C)C	0.51	1.0
Compound_55	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_56	CNC(=O)Nc1ccc(cc1)C(C)C	0.94	1.0
Compound_57	CCCCNC(=O)OCC#CI	0.21	0.0
Compound_58	CCNc1nc(SC)nc(n1)NC(C)(C)C	0.2	0.0
Compound_59	OC(=O)C(Oc1ccc(cc1C)Cl)C	0.9	1.0
Compound_60	OCc1cccc(c1)Oc1ccccc1	0.98	1.0
Compound_61	OC(=O)c1cccc(c1)Oc1ccccc1	0.79	1.0
Compound_62	Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O	0.15	0.0
Compound_63	Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O	0.03	0.0
Compound_64	Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_65	CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.89	1.0
Compound_66	CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C	0.04	0.0
Compound_67	Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C	0.03	0.0
Compound_68	O=c1cc(n(n1c1ccccc1)C)C	0.09	0.0
Compound_69	Cc1ccc(cc1)NS(=O)(=O)N(C)C	0.75	1.0
Compound_70	CN(S(=O)(=O)N)C	0.47	0.0
Compound_71	OCCNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.0	0.0
Compound_72	c1ccc2c(c1)scn2	0.96	1.0
Compound_73	CCCCCCCCn1sc(c(c1=O)Cl)Cl	0.71	1.0
Compound_74	CCNc1nc(OC)nc(n1)NC(C)(C)C	0.51	1.0
Compound_75	CCNc1nc(O)nc(n1)NC(C)(C)C	0.47	0.0
Compound_76	COCC(N(c1c(C)cccc1CC)C(=O)CS(=O)(=O)O)C	0.61	1.0
Compound_77	COCCOCCOC	0.94	1.0
Compound_78	COc1c(OC)ccnc1CS(=O)c1nc2c([nH]1)cc(cc2)OC(F)F	0.03	0.0
Compound_79	Nc1ccc(cc1)S(=O)(=O)O	0.41	0.0
Compound_80	OS(=O)(=O)c1ccc2c(c1)cccc2	0.94	1.0
Compound_81	OS(=O)(=O)c1ccc2c(c1)cc(cc2)S(=O)(=O)O	0.89	1.0
Compound_82	CCOC(=O)C1=CC(C(C(C1)N)NC(=O)C)OC(CC)CC	0.02	0.0
Compound_83	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC	0.02	0.0
Compound_84	O=C1OCC(c2c1cc1c(c2)C(C(C1(C)C)C)(C)C)C	0.98	1.0
Compound_85	O=C1C=CC2(C(=C1)C(=C)CC1C2CCC2(C1CCC2=O)C)C	0.52	1.0
Compound_86	CC(N(c1ccc(cc1)F)C(=O)CS(=O)(=O)O)C	0.31	0.0
Compound_87	CC(N(C(=O)C(=O)O)c1ccc(cc1)F)C	0.29	0.0
Compound_88	CC(N(c1ccccc1)C(=O)CS(=O)(=O)O)C	0.45	0.0
Compound_89	CC(N(C(=O)C(=O)O)c1ccccc1)C	0.26	0.0
Compound_90	CCNC1=NC(N=C(N1)O)NCC	0.05	0.0
Compound_91	CCNc1nc(NC(CC)C)nc(n1)OC	0.15	0.0
Compound_92	CCNc1nc(NC(CC)C)nc(n1)Cl	0.58	1.0
Compound_93	FC(c1ccc(cc1)O)(F)F	0.98	1.0
Compound_94	COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C	0.01	0.0
Compound_95	OC(COc1ccc(cc1)CC(=O)O)CNC(C)C	0.01	0.0
Compound_96	Nc1cnnc(c1Cl)O	0.22	0.0
Compound_97	Cn1ncc(c(c1=O)Cl)N	0.05	0.0
Compound_98	CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl	0.8	1.0
Compound_99	OC(=O)C(c1ccccc1)C1CCCCN1	0.0	0.0
Compound_100	CN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.04	0.0
Compound_101	ClCC1OC(C(C1O)O)(CCl)OC1OC(CO)C(C(C1O)O)Cl	0.2	0.0
Compound_102	CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC	0.03	0.0
Compound_103	OC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1	0.02	0.0
Compound_104	ClCC(=O)N(c1ccccc1)C(C)C	0.95	1.0
Compound_105	Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C	0.93	1.0
Compound_106	OC(=O)c1cc(Br)c(c(c1)Br)O	0.92	1.0
Compound_107	Nc1c(C)n(n(c1=O)c1ccccc1)C	0.81	1.0
Compound_108	NC(=O)N1c2ccccc2C2C(c3c1cccc3)O2	0.0	0.0
Compound_109	c1ccc2c(c1)C=Cc1c(N2)cccc1	0.92	1.0
Compound_110	O=CNc1c(C)n(n(c1=O)c1ccccc1)C	0.39	0.0
Compound_111	CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C	0.0	0.0
Compound_112	COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O	0.3	0.0
Compound_113	COCCN(c1c(C)cccc1C)C(=O)C(=O)O	0.41	0.0
Compound_114	CN(C(=N)NC(=N)N)C	0.02	0.0
Compound_115	OC(=O)[C@H](CSCCCCC=C(C(=O)O)NC(=O)[C@H]1CC1(C)C)N	0.01	0.0
Compound_116	NCC1(CCCCC1)CC(=O)O	0.01	0.0
Compound_117	CC[C@H](N1CCCC1=O)C(=O)N	0.76	1.0
Compound_118	Fc1c[nH]c(=O)[nH]c1=O	0.03	0.0
Compound_119	COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C	0.01	0.0
Compound_120	ClCCN(P1(=O)NCCCO1)CCCl	0.89	1.0
Compound_121	O=C(N[C@H](C(C[C@H](Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1	0.05	0.0
Compound_122	CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1	0.0	0.0
Compound_123	OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N	0.01	0.0
Compound_124	Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N	0.01	0.0
Compound_125	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.76	1.0
Compound_126	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C	0.02	0.0
Compound_127	OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(=O)[nH]c1=O	0.01	0.0
Compound_128	CNCC(C1(O)CCCCC1)c1ccc(cc1)O	0.02	0.0
Compound_129	NCC(C1(O)CCCCC1)c1ccc(cc1)OC	0.01	0.0
Compound_130	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.06	0.0
Compound_131	N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.8	1.0
Compound_132	N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.73	1.0
Compound_133	N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.64	1.0
Compound_134	NCC(COc1ccc(cc1)CC(=O)N)O	0.02	0.0
Compound_135	Nc1nnc(c(n1)N)c1cccc(c1Cl)Cl	0.02	0.0
Compound_136	COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC	0.18	0.0
Compound_137	ClCCNP1(=O)OCCCN1CCCl	0.04	0.0
Compound_138	Clc1[nH]c(=O)c(cc1Cl)Cl	0.2	0.0
Compound_139	CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC	0.32	0.0
Compound_140	O=c1cc(C)[nH]c(n1)C(C)C	0.27	0.0
Compound_141	CN(C(=O)C(=O)N(N(C(=O)C)C)c1ccccc1)C	0.37	0.0
Compound_142	O=N(=O)N=C1NCCN1Cc1ccc(nc1)Cl	0.17	0.0
Compound_143	CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C	0.92	1.0
Compound_144	Cc1cc(C)nc(n1)Nc1ccccc1	0.98	1.0
Compound_145	OC(=O)C(C(C(F)(F)F)(F)F)(F)F	0.99	1.0
Compound_146	OC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_147	OC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_148	OC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_149	OC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_150	OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_151	OC(=O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_152	CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.9	1.0
Compound_153	OC(=O)C=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.79	1.0
Compound_154	OC(=O)/C=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F	0.82	1.0
Compound_155	CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)O	0.36	0.0
Compound_156	CNC(=CN(=O)=O)NCCS(=O)Cc1ccc(o1)CN(C)C	0.03	0.0
Compound_157	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(=O)(C)C	0.02	0.0
Compound_158	COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F	0.2	0.0
Compound_159	CC(Nc1nc(NC(C)C)nc(n1)Cl)C	0.96	1.0
Compound_160	CCC[C@H]([C@@]1(CC)C(=O)NC(=NC1=O)S)C	0.02	0.0
Compound_161	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.3	0.0
Compound_162	O=C1C=C(C)OS(=O)(=O)N1	0.74	1.0
Compound_163	CN[C@H]([C@@H](c1ccccc1)O)C	0.01	0.0
Compound_164	CCNc1nc(nc(n1)Cl)NC(C#N)(C)C	0.08	0.0
Compound_165	CNC(=O)CSP(=S)(OC)OC	0.88	1.0
Compound_166	COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1	0.02	0.0
Compound_167	OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_168	CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CCCC2	0.01	0.0
Compound_169	CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C(/C(=O)O)\Cc1cccs1	0.0	0.0
Compound_170	O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C	0.62	1.0
Compound_171	COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC	0.12	0.0
Compound_172	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.02	0.0
Compound_173	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC	0.0	0.0
Compound_174	CC[C@H](NCCN[C@H](CO)CC)CO	0.94	1.0
Compound_175	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.05	0.0
Compound_176	CCCCCCCCCCN(=O)(C)C	0.72	1.0
Compound_177	O[C@H](C[C@H](CC(=O)O)O)C=Cc1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C	0.04	0.0
Compound_178	Clc1cccc(c1)C(=O)C(NC(C)(C)C)C	0.02	0.0
Compound_179	CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c(n1C)cccc2	0.01	0.0
Compound_180	COc1c(CC=C(CCC(=O)O)C)c(O)c2c(c1C)COC2=O	0.17	0.0
Compound_181	N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(CS(=O)(=O)c1ccc(cc1)F)(O)C	0.03	0.0
Compound_182	OS(=O)(=O)NC1CCCCC1	0.04	0.0
Compound_183	OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.13	0.0
Compound_184	COC(=O)C1C(CC2N(C1CC2)C)OC(=O)c1ccccc1	0.0	0.0
Compound_185	Clc1cccc(c1)N1CCNCC1	0.0	0.0
Compound_186	FC(c1cccc(c1)N1CCNCC1)(F)F	0.0	0.0
Compound_187	CC(Cc1ccccc1)N	0.01	0.0
Compound_188	CN1C2CCC1C(C(C2)OC(=O)c1ccccc1)C(=O)O	0.01	0.0
Compound_189	C/C=C\1/N(C)C(CC1(c1ccccc1)c1ccccc1)C	0.05	0.0
Compound_190	CNC1(CCCCC1=O)c1ccccc1Cl	0.08	0.0
Compound_191	CNC(C(=O)c1ccc(cc1)C)C	0.03	0.0
Compound_192	CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C	0.02	0.0
Compound_193	CN[C@H](Cc1ccccc1)C	0.0	0.0
Compound_194	CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2	0.0	0.0
Compound_195	CNCC[C@H](c1ccccc1)Oc1ccccc1C	0.01	0.0
Compound_196	OCc1cc(ccc1O)C(CNC(C)(C)C)O	0.01	0.0
Compound_197	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC	0.01	0.0
Compound_198	OC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2	0.01	0.0
Compound_199	C1CN2C(=N[C@H](C2)c2ccccc2)S1	0.02	0.0
Compound_200	CCC(C(=O)OC1CC(O)C=C2C1C(CCC(CC(CC(=O)O)O)O)C(C=C2)C)C	0.05	0.0
Compound_201	CN(CC(CN1c2ccccc2CCc2c1cccc2)C)C	0.0	0.0
Compound_202	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cc(F)c(nc1=O)N)C	0.0	0.0
Compound_203	OCC(C(=O)Nc1c(I)c(C(=O)N(CC(CO)O)C)c(c(c1I)C(=O)N(CC(CO)O)C)I)CO	0.05	0.0
Compound_204	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C	0.94	1.0
Compound_205	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.01	0.0
Compound_206	OC(=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.29	0.0
Compound_207	OC(=O)CN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C	0.35	0.0
Compound_208	CCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O	0.25	0.0
Compound_209	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F	0.99	1.0
Compound_210	FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F	0.99	1.0
Compound_211	OP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.98	1.0
Compound_212	OP(=O)(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.98	1.0
Compound_213	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	0.09	0.0
Compound_214	COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C	0.54	1.0
Compound_215	CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C	0.08	0.0
Compound_216	CNC(=O)Oc1cc(C)c(c(c1)C)SC	0.94	1.0
Compound_217	Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl	0.98	1.0
Compound_218	COCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.06	0.0
Compound_219	CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1	0.31	0.0
Compound_220	N#CCNC(=O)c1cnccc1C(F)(F)F	0.03	0.0
Compound_221	CCCOC(=O)NCCCN(C)C	0.13	0.0
Compound_222	OC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.6	1.0
Compound_223	CC1=NNC(=O)N(C1)/N=C/c1cccnc1	0.06	0.0
Compound_224	O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1	0.01	0.0
Compound_225	CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC	0.06	0.0
Compound_226	COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC	0.98	1.0
Compound_227	CNC(=O)Oc1cc(C)c(c(c1)C)S(=O)C	0.86	1.0
Compound_228	N#CN=C1SCCN1Cc1ccc(nc1)Cl	0.02	0.0
Compound_229	NC(=O)/N=C/1\SCCN1Cc1ccc(nc1)Cl	0.04	0.0
Compound_230	O=C1NCCN1Cc1ccc(nc1)Cl	0.03	0.0
Compound_231	CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N	0.11	0.0
Compound_232	CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1	0.07	0.0
Compound_233	N#CN=C(N(Cc1ccc(nc1)Cl)C)C	0.04	0.0
Compound_234	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl	0.96	1.0
Compound_235	CSc1[nH]nc(c(=O)n1)C(C)(C)C	0.34	0.0
Compound_236	CC(Nc1nc(NC(C)C)nc(n1)O)C	0.44	0.0
Compound_237	O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C	0.08	0.0
Compound_238	O=CNc1ccc(cc1C)C	0.91	1.0
Compound_239	OC(=O)c1ccc(cc1)c1ccccc1c1n[nH]nn1	0.24	0.0
Compound_240	Cn1nnc2c1cccc2	0.77	1.0
Compound_241	OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O	0.04	0.0
Compound_242	OCC(OCn1cnc2c1[nH]c(N)nc2=O)COC(=O)[C@H](C(C)C)N	0.01	0.0
Compound_243	CCN(C(=O)Oc1cccc(c1)[C@@H](N(C)C)C)C	0.02	0.0
Compound_244	CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C	0.0	0.0
Compound_245	Oc1cccc2c1nn[nH]2	0.23	0.0
Compound_246	C#CCN1CC(=O)N(C1=O)COC(=O)C1C(C1(C)C)C=C(C)C	0.14	0.0
Compound_247	CN(Cc1ccccc1)CC#C	0.01	0.0
Compound_248	CN(CCC(c1ccccn1)c1ccccc1)C	0.0	0.0
Compound_249	NCCCC(Nc1cc(OC)cc2c1nccc2)C	0.0	0.0
Compound_250	COC(=O)NC(C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)CC(C(Cc1ccccc1)NC(=O)C(C(C)(C)C)NC(=O)OC)O	0.03	0.0
Compound_251	NC(c1ccccc1)C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C	0.0	0.0
Compound_252	CC(CN(S(=O)(=O)c1ccc(cc1)N)CC(C(Cc1ccccc1)NC(=O)OC1COC2C1CCO2)O)C	0.02	0.0
Compound_253	COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1OC(=O)C)CCN(C)C	0.0	0.0
Compound_254	CN(CCOC(c1ccccn1)(c1ccccc1)C)C	0.0	0.0
Compound_255	OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F	0.01	0.0
Compound_256	Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F	0.0	0.0
Compound_257	COc1ccc2c(c1OC)C(=O)OC2C1N(C)CCc2c1c(OC)c1c(c2)OCO1	0.14	0.0
Compound_258	CCCC(C(=O)OCC)NC(C(=O)N1C2CCCCC2CC1C(=O)O)C	0.01	0.0
Compound_259	Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C	0.0	0.0
Compound_260	CCOC(=O)CCN(SN(C(=O)ON=C(SC)C)C)Cc1ccccc1	0.25	0.0
Compound_261	CCNc1nc(NC(C)C)nc(n1)SC	0.93	1.0
Compound_262	COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C	0.46	0.0
Compound_263	O=C1C(=CC(=CNOc2ccc(cc2N(=O)=O)N(=O)=O)C=C1Br)Br	0.5	0.0
Compound_264	CNC(=O)Oc1cccc2c1cccc2	0.84	1.0
Compound_265	CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC	0.92	1.0
Compound_266	N#Cc1cc(Cl)c(c(c1)Cl)O	0.77	1.0
Compound_267	COP(=O)(OC=C(Cl)Cl)OC	0.04	0.0
Compound_268	O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1	0.38	0.0
Compound_269	CCOP(=O)(N1CCSC1=O)SC(CC)C	0.71	1.0
Compound_270	COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F	0.02	0.0
Compound_271	OC(=O)c1c(C(=O)O)c(Cl)c(c(c1Cl)Cl)Cl	0.75	1.0
Compound_272	CSC1=N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1	0.21	0.0
Compound_273	NC1=NCCN1Cc1ccc(nc1)Cl	0.01	0.0
Compound_274	CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C	0.83	1.0
Compound_275	C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C	0.08	0.0
Compound_276	CC#Cc1nc(Nc2ccccc2)nc(c1)C	0.97	1.0
Compound_277	COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C	0.98	1.0
Compound_278	COc1cc(OC)cc(c1C(=O)CCCN1CCCC1)OC	0.01	0.0
Compound_279	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl	0.01	0.0
Compound_280	OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.02	0.0
Compound_281	OC(COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C	0.0	0.0
Compound_282	ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl	0.73	1.0
Compound_283	CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1	0.0	0.0
Compound_284	NC(=O)CN1CCCC1=O	0.0	0.0
Compound_285	O=CC[C@H]1C[C@@H](C)[C@H](C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C	0.0	0.0
Compound_286	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F	0.0	0.0
Compound_287	Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C	0.01	0.0
Compound_288	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C	0.02	0.0
Compound_289	O=N(=Nc1ccccc1)c1ccccc1	0.96	1.0
Compound_290	CC(=O)CC(c1c(O)oc2c(c1=O)cccc2)c1ccc(cc1)Cl	0.55	1.0
Compound_291	CC(=O)CC(c1c(O)oc2c(c1=O)cccc2)c1ccco1	0.7	1.0
Compound_292	CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C	0.11	0.0
Compound_293	OC(=O)c1ccccc1C(=O)Nc1cccc2c1cccc2	0.54	1.0
Compound_294	Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_295	CCCN(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)CCC	0.05	0.0
Compound_296	COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O	0.15	0.0
Compound_297	COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC	0.88	1.0
Compound_298	O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C	0.93	1.0
Compound_299	Cn1c2nccnc2c(=O)n(c1=O)C	0.01	0.0
Compound_300	C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O	0.09	0.0
Compound_301	Nc1nc(=O)n(cc1F)[C@@H]1CS[C@@H](O1)CO	0.0	0.0
Compound_302	CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1	0.96	1.0
Compound_303	CN=C(NN(=O)=O)NCC1COCC1	0.75	1.0
Compound_304	CN(C(=O)Nc1ccccc1)C	0.85	1.0
Compound_305	COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C	0.34	0.0
Compound_306	COP(=O)(OC1=C(Cl)C2C1CC=C2)OC	0.46	0.0
Compound_307	CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC	1.0	1.0
Compound_308	CCC(Nc1c(cc(c(c1N(=O)=O)C)C)N(=O)=O)CC	0.08	0.0
Compound_309	CCCOCCN(c1c(CC)cccc1CC)C(=O)CCl	0.98	1.0
Compound_310	C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl	0.91	1.0
Compound_311	Nc1c(F)cnc(=O)[nH]1	0.01	0.0
Compound_312	COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.02	0.0
Compound_313	CN1CCCCC1C(=O)Nc1c(C)cccc1C	0.03	0.0
Compound_314	O=C1NCC(O1)COc1cc(C)cc(c1)C	0.01	0.0
Compound_315	C=CCOc1ccccc1OCC(CNC(C)C)O	0.01	0.0
Compound_316	NC[C@H](CC(=O)O)CC(C)C	0.01	0.0
Compound_317	Cc1cccc(c1)N(C(=S)Oc1ccc2c(c1)cccc2)C	0.63	1.0
Compound_318	NS(=O)(=O)Cc1noc2c1cccc2	0.01	0.0
Compound_319	O=C1NC(c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl	0.0	0.0
Compound_320	OC[C@@H]1CC[C@@H](O1)n1cnc2c1[nH]cnc2=O	0.01	0.0
Compound_321	OC(=O)C[C@@H](C[C@@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O	0.02	0.0
Compound_322	O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F	0.02	0.0
Compound_323	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C	0.95	1.0
Compound_324	OC1CCC(O)C(O)CC2(O)CC(O)C(C(O2)CC(C=CC=CC=CC=CCCC=CC=CC(C(C(C(OC(=O)CC(CC(C1)O)O)C)C)O)C)OC1OC(C)C(C(C1O)N)O)C(=O)O	0.0	0.0
Compound_325	CCCNC(C(=O)Nc1ccccc1C)C	0.0	0.0
Compound_326	Fc1cccc(c1Cn1nnc(c1)C(=O)N)F	0.02	0.0
Compound_327	CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C	0.02	0.0
Compound_328	NC(=O)C1CCCN1	0.04	0.0
Compound_329	CC(C12CC3CC(C2)CC(C1)C3)N	0.0	0.0
Compound_330	CCCCN(CCCC)CCCC	0.51	1.0
Compound_331	CCCCCC(N)C	0.13	0.0
Compound_332	NC(=O)C1CCNCC1	0.04	0.0
Compound_333	O=C(OC(C)(C)C)OC(=O)OC(C)(C)C	0.69	1.0
Compound_334	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C	0.27	0.0
Compound_335	CCOC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1	0.06	0.0
Compound_336	CCOC(=O)C1(C)CC(=NN1c1ccc(cc1Cl)Cl)C(=O)OCC	0.15	0.0
Compound_337	OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl	0.59	1.0
Compound_338	CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.96	1.0
Compound_339	C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C	0.89	1.0
Compound_340	O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.87	1.0
Compound_341	ClC=CCON=C(C1=C(O)CC(CC1=O)C1CCOCC1)CC	0.31	0.0
Compound_342	COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C	0.17	0.0
Compound_343	COCn1nnc2c1cccc2	0.41	0.0
Compound_344	OC(=O)c1ccc2c(c1)nn[nH]2	0.19	0.0
Compound_345	Oc1cnn[nH]1	0.38	0.0
Compound_346	C/C=C/C(=O)N(C(C(=O)N(C)C)CC)CC	0.42	0.0
Compound_347	S=c1sc2c([nH]1)cccc2	0.96	1.0
Compound_348	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.04	0.0
Compound_349	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.04	0.0
Compound_350	CN(C1C(=O)C(=C(C2(C1CC1Cc3c(C(=C1C2=O)O)c(O)ccc3N(C)C)O)O)C(=O)N)C	0.06	0.0
Compound_351	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1	0.01	0.0
Compound_352	CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1	0.94	1.0
Compound_353	Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C	0.33	0.0
Compound_354	OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C	0.0	0.0
Compound_355	CSc1[nH]c2c(n1)cc(c(c2)Cl)Oc1cccc(c1Cl)Cl	0.13	0.0
Compound_356	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C	0.02	0.0
Compound_357	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CCC2=CC(=O)CCC12C)F	0.2	0.0
Compound_358	CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.25	0.0
Compound_359	CO[C@H]([C@H](C=C(C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1	0.05	0.0
Compound_360	COC(C(C=C(C=CC1NC(=O)C(NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)Cc1ccccc1)C)C)Cc1ccccc1	0.04	0.0
Compound_361	COC(C(C=C(C=CC1NC(=O)C(NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)Cc1ccc(cc1)O)C)C)Cc1ccccc1	0.04	0.0
Compound_362	CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)C(=CC)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C(=O)O)\C)C)Cc1ccccc1	0.01	0.0
Compound_363	NC(=NC(=O)N)N	0.2	0.0
Compound_364	CN(=O)(CCC(c1ccccn1)c1ccccc1)C	0.25	0.0
Compound_365	Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N	0.02	0.0
Compound_366	Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N	0.01	0.0
Compound_367	Clc1ccc(cc1)S(=O)(=O)N	0.45	0.0
Compound_368	Clc1ccccc1S(=O)(=O)N	0.38	0.0
Compound_369	O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O	0.13	0.0
Compound_370	CCCCOc1ccc(cc1)OCCCN1CCOCC1	0.01	0.0
Compound_371	c1ccc2c(c1)Cc1ccccc1C1N2CCNC1	0.0	0.0
Compound_372	CN1(=O)CCN2C(C1)c1ccccc1Cc1c2cccc1	0.03	0.0
Compound_373	CCN(=O)(CC(=O)Nc1c(C)cccc1C)CC	0.15	0.0
Compound_374	C1CNC(C1)c1cccnc1	0.04	0.0
Compound_375	CC(Cc1ccccc1)NCC#C	0.05	0.0
Compound_376	N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21	0.19	0.0
Compound_377	CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=O)NC1=O	0.03	0.0
Compound_378	OC[C@H]1O[C@H](C[C@@H]1N=N#N)n1cc(C)c(=O)[nH]c1=O	0.0	0.0
Compound_379	OCC(CCn1cnc2c1nc(N)[nH]c2=O)CO	0.0	0.0
Compound_380	CC([C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C	0.01	0.0
Compound_381	CCC1(CCCCN(C1)C)c1cccc(c1)O	0.01	0.0
Compound_382	FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F	0.12	0.0
Compound_383	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2	0.0	0.0
Compound_384	Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C	0.31	0.0
Compound_385	CC(N1CCCCC1)COc1ccccc1Cc1ccccc1	0.03	0.0
Compound_386	NCCc1ccc(c(c1)O)O	0.07	0.0
Compound_387	CCCCN1CCCCC1/C(=N/c1c(C)cccc1C)/O	0.01	0.0
Compound_388	OCC(CN1CCN(CC1)c1ccccc1)O	0.0	0.0
Compound_389	COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(=O)(C)C	0.28	0.0
Compound_390	OC(=O)C1(CCCCC1)CC(=O)O	0.09	0.0
Compound_391	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)N(=O)=O)O	0.24	0.0
Compound_392	CCCCOc1ccc(cc1)CC(=O)NO	0.1	0.0
Compound_393	CN(CCC=C1c2cc(ccc2OCc2c1cccc2)CC(=O)O)C	0.01	0.0
Compound_394	CCC(=O)OC(C(C)C)OP(=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)O)C1CCCCC1)CCCCc1ccccc1	0.06	0.0
Compound_395	Clc1ccc2c(c1)C(=NCC(=O)N2C)C1=CCCCC1	0.02	0.0
Compound_396	Oc1ncnc2c1cn[nH]2	0.06	0.0
Compound_397	CCNC(=O)c1ccc(cc1)OC	0.14	0.0
Compound_398	CCOc1cc(ccc1C(=O)O)CC(=O)NC(c1ccccc1N1CCCCC1)CC(C)C	0.02	0.0
Compound_399	COc1cc2nc(nc(c2cc1OC)N)N(CCCNC(=O)C1CCCO1)C	0.0	0.0
Compound_400	CC12CC3CC(C1)(C)CC(C2)(C3)N	0.01	0.0
Compound_401	O=NN(c1ccccc1)c1ccccc1	0.94	1.0
Compound_402	O=NN1CCNCC1	0.16	0.0
Compound_403	O=NN(c1ccccc1)C	0.93	1.0
Compound_404	Clc1ccc(cc1)C(=O)c1ccccc1	0.95	1.0
Compound_405	OC(=O)COCCN1(=O)CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_406	Clc1ccc(cc1)C(c1ccccc1)N1CCNCC1	0.01	0.0
Compound_407	O=C(c1ccc(cc1)Cl)NCCC(=O)O	0.02	0.0
Compound_408	COc1ccc(cc1)C(C1(O)CCCCC1)CN(=O)(C)C	0.19	0.0
Compound_409	OC(=O)Cc1ccccc1Nc1c(Cl)cc(cc1Cl)O	0.23	0.0
Compound_410	NCC1CCCCC1(O)c1cccc(c1)OC	0.03	0.0
Compound_411	COc1cc(N)c(cc1C(=O)NCC1CCCN1(=O)CC)S(=O)(=O)CC	0.16	0.0
Compound_412	CNCCC(c1ccccn1)c1ccccc1	0.02	0.0
Compound_413	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(=O)(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC	0.04	0.0
Compound_414	O=NN(C)C	0.97	1.0
Compound_415	CN(N=O)CC	0.84	1.0
Compound_416	CCN(N=O)CC	0.83	1.0
Compound_417	O=NN1CCCCC1	0.41	0.0
Compound_418	CCCN(N=O)CCC	0.73	1.0
Compound_419	O=NN(S(=O)(=O)c1ccc(cc1)C)C	0.64	1.0
Compound_420	CCCCN(N=O)CCCC	0.67	1.0
Compound_421	CC(N(=O)(CC#C)C)Cc1ccccc1	0.19	0.0
Compound_422	CON=C(c1ccccc1COc1ccccc1C)C(=O)O	0.05	0.0
Compound_423	CC(Cc1cccc(c1)C(F)(F)F)N	0.06	0.0
Compound_424	Clc1ccccc1N1CCNCC1	0.03	0.0
Compound_425	CCN(C(Cc1cccc(c1)C(F)(F)F)C)N=O	0.59	1.0
Compound_426	CN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_427	CN(c1ccc(cc1)Cl)C	0.98	1.0
Compound_428	CNc1ccc(cc1)Cl	0.97	1.0
Compound_429	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1cc(I)ccc1C(=O)OC	0.17	0.0
Compound_430	O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1	0.53	1.0
Compound_431	CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I	0.04	0.0
Compound_432	CC(CN(=O)(C)C)CN1c2ccccc2CCc2c1cccc2	0.07	0.0
Compound_433	CNCC1CCCCC1(O)c1cccc(c1)OC	0.01	0.0
Compound_434	OC(=O)CCCCCCCCCc1ccc(cc1)S(=O)(=O)O	0.29	0.0
Compound_435	OC(=O)CCCCCCCc1ccc(cc1)S(=O)(=O)O	0.29	0.0
Compound_436	CC(=O)Oc1ccccc1C(=O)O	0.01	0.0
Compound_437	CN(Cc1cccc2c1cccc2)CC=Cc1ccccc1	0.01	0.0
Compound_438	OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1	0.82	1.0
Compound_439	CN1CCC2(C1N(C)c1c2cc(cc1)O)C	0.06	0.0
Compound_440	NC(=O)C(c1ccccc1)C1CCCCN1	0.02	0.0
Compound_441	N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N	0.95	1.0
Compound_442	CN(Cc1cccc2c1cccc2)CC=CC#CC(C)(C)C	0.06	0.0
Compound_443	Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2cccnc2)C)cc(c1)C(F)(F)F	0.02	0.0
Compound_444	CCCCP(=O)(CCCC)CCCC	0.96	1.0
Compound_445	CC(c1cccc(n1)C(C)(C)C)(C)C	0.98	1.0
Compound_446	CCCCNC(C)C	0.54	1.0
Compound_447	COP(=S)(Oc1ccc(c(c1)C)S(=O)(=O)C)OC	0.92	1.0
Compound_448	O=C(Nc1ccnc(c1)Cl)Nc1ccccc1	0.76	1.0
Compound_449	CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C	0.36	0.0
Compound_450	CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC(Oc1ccc(cc1)Cl)C	0.24	0.0
Compound_451	CCNC(Cc1ccc2c(c1)OCO2)C	0.52	1.0
Compound_452	CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.01	0.0
Compound_453	Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.0	0.0
Compound_454	NC(C=C)CCC(=O)O	0.02	0.0
Compound_455	COCC(C(=O)NCc1ccccc1)NC(=O)C	0.03	0.0
Compound_456	CC(NC(C)(C)C)C	0.5	0.0
Compound_457	OCC(C(c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl	0.06	0.0
Compound_458	N1CC2CC(C1)c1c2cc2c(c1)nccn2	0.01	0.0
Compound_459	Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.05	0.0
Compound_460	COc1cc(ccc1OC)Cc1cnc(nc1N)N	0.07	0.0
Compound_461	CCCSP(=O)(SCCC)OCC	0.94	1.0
Compound_462	Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O	0.82	1.0
Compound_463	N#Cc1cc(ccc1N)C(CNC(C)C)O	0.0	0.0
Compound_464	N#CC(c1c(Cl)cc(cc1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl	0.04	0.0
Compound_465	NC(c1ccccc1)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.0	0.0
Compound_466	O=C(C(c1ccc(cc1)O)N)NC1C(=O)N2C1SCC(=C2C(=O)O)C	0.0	0.0
Compound_467	CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O	0.0	0.0
Compound_468	CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O	0.0	0.0
Compound_469	O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1	0.98	1.0
Compound_470	CN(C1C(=O)C(=C(C2(C1C(O)C1C(C)c3cccc(c3C(=C1C2=O)O)O)O)O)C(=O)N)C	0.81	1.0
Compound_471	CC1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)cccc2	0.01	0.0
Compound_472	OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C	0.05	0.0
Compound_473	Cln1nnc2c1cccc2	0.97	1.0
Compound_474	NC(=O)OCc1ncc(n1C)N(=O)=O	0.09	0.0
Compound_475	BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.67	1.0
Compound_476	COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC	0.98	1.0
Compound_477	CCOP(=O)(Oc1ccc(c(c1)C)S(=O)(=O)C)NC(C)C	0.9	1.0
Compound_478	COP(=S)(Oc1ccc(c(c1)C)S(=O)C)OC	0.96	1.0
Compound_479	Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O	0.93	1.0
Compound_480	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	0.84	1.0
Compound_481	CCSC(=O)N1CCCCCC1	0.06	0.0
Compound_482	OC(=O)COc1ccc2c(c1)cccc2	0.92	1.0
Compound_483	Cc1cnc2c(c1)ccc(c2C(=O)O)Cl	0.94	1.0
Compound_484	Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F	0.69	1.0
Compound_485	CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C	0.88	1.0
Compound_486	O=CC1CCCN1CC	0.5	0.0
Compound_487	NCC1CC(CN1CC)O	0.04	0.0
Compound_488	COc1ccc(c(c1)N)S(=O)(=O)CC	0.63	1.0
Compound_489	CCS(=O)(=O)c1cc(C(=O)O)c(cc1N)O	0.05	0.0
Compound_490	COc1cc(N)c(cc1C(=O)N)S(=O)(=O)CC	0.16	0.0
Compound_491	COc1cc(N)c(cc1C(=O)O)S(=O)(=O)CC	0.05	0.0
Compound_492	COc1c(cc(c(c1O)N)S(=O)(=O)CC)C(=O)O	0.22	0.0
Compound_493	COC1=CC(=C(C(C1C(=O)O)O)S(=O)(=O)CC)N	0.05	0.0
Compound_494	NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1O)O)O	0.01	0.0
Compound_495	CCS(=O)(=O)c1cc(C(=O)NCC(=O)O)c(cc1N)OC	0.07	0.0
Compound_496	COc1cc(NS(=O)(=O)O)c(cc1C(=O)O)S(=O)(=O)CC	0.31	0.0
Compound_497	COc1cc(N)c(cc1C(=O)NCC1CCCN1)S(=O)(=O)CC	0.01	0.0
Compound_498	CCN1CCCC1CNC(=O)c1cc(c(cc1O)N)S(=O)(=O)CC	0.01	0.0
Compound_499	Ic1ccc(cc1)c1c[nH]c2c1c(Cl)nc(n2)N	0.92	1.0
Compound_500	O=CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC	0.01	0.0
Compound_501	CCS(=O)(=O)c1cc(C(=O)NC(C(=O)O)CCC(=O)O)c(cc1N)OC	0.05	0.0
Compound_502	CCN1CCCC1CNC(=O)c1cc(c(c(c1OC)OC)N)S(=O)(=O)CC	0.01	0.0
Compound_503	CCN1CCC(C1CNC(=O)c1c(OC)cc(c(c1O)S(=O)(=O)CC)N)O	0.01	0.0
Compound_504	CCN1CCCC1CNC(=O)C1(O)C(=CC(=C(C1O)S(=O)(=O)CC)N)OC	0.02	0.0
Compound_505	COc1cc(NC2OC(C(=O)O)C(C(C2O)O)O)c(cc1C(=O)O)S(=O)(=O)CC	0.12	0.0
Compound_506	CCN1CCCC1CNC(=O)c1cc(c(cc1OS(=O)(=O)O)N)S(=O)(=O)CC	0.03	0.0
Compound_507	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NS(=O)(=O)O)S(=O)(=O)CC	0.13	0.0
Compound_508	F[B-](c1cnc(s1)Br)(F)F	0.99	1.0
Compound_509	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1	0.03	0.0
Compound_510	CCN1CCCC1CNC(=O)c1cc(c(cc1OC1OC(O)C(C(C1O)O)O)N)S(=O)(=O)CC	0.01	0.0
Compound_511	CCN1CCCC1CNC(=O)c1cc(c(cc1OC1OC(C(=O)O)C(C(C1O)O)O)N)S(=O)(=O)CC	0.01	0.0
Compound_512	CCN1(Cl)(CCCC1CNC(=O)c1cc(c(cc1O)N)S(=O)(=O)CC)C1OC(C(=O)O)C(C(C1O)O)O	0.02	0.0
Compound_513	CCN1CCCC1CNC(=O)c1cc(c(c(c1OC)OC1OC(O)C(C(C1O)O)O)N)S(=O)(=O)CC	0.01	0.0
Compound_514	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(=O)C(C1O)O)S(=O)(=O)CC	0.02	0.0
Compound_515	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1=O)O)O)S(=O)(=O)CC	0.03	0.0
Compound_516	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.01	0.0
Compound_517	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.02	0.0
Compound_518	CCN1CCCC1CNC(=O)c1cc(c(c(c1OC)OC1OC(C(=O)O)C(C(C1O)O)O)N)S(=O)(=O)CC	0.01	0.0
Compound_519	COc1cc(N)c(cc1C(=O)NCC1CC(CN1(Cl)(CC)C1OC(C(=O)O)C(C(C1O)O)O)O)S(=O)(=O)CC	0.02	0.0
Compound_520	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N(C1OC(C(=O)O)C(C(C1O)O)O)C(=O)C)S(=O)(=O)CC	0.01	0.0
Compound_521	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.01	0.0
Compound_522	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.01	0.0
Compound_523	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(C(C1OS(=O)(=O)O)O)O)S(=O)(=O)CC	0.07	0.0
Compound_524	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1O)OS(=O)(=O)O)O)S(=O)(=O)CC	0.09	0.0
Compound_525	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.01	0.0
Compound_526	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.01	0.0
Compound_527	CCN1CCCC1CNC(=O)C1(O)C(=CC(=C(C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)S(=O)(=O)CC)N)OC	0.03	0.0
Compound_528	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(C(C1OC1OC(O)C(C(C1O)O)O)O)O)S(=O)(=O)CC	0.02	0.0
Compound_529	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1OC1OC(O)C(C(C1O)O)O)O)O)S(=O)(=O)CC	0.03	0.0
Compound_530	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)O)O)S(=O)(=O)CC	0.02	0.0
Compound_531	OC(Cn1oc(c(c1=O)Cl)c1ccccc1)CN1CCOCC1	0.02	0.0
Compound_532	COc1cc(N)c(cc1C(=O)NCC1CCC[N]1(Cl)(CC)(C1OC(C(=O)O)C(C(C1O)O)O)C1OC(C(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.03	0.0
Compound_533	O=CC(COc1ccc(cc1)CC(=O)N)O	0.04	0.0
Compound_534	CC(NCC(=O)COc1ccc(cc1)CC(=O)N)C	0.0	0.0
Compound_535	Brc1ccc(cc1)c1nnc(o1)C(=C)C	0.58	1.0
Compound_536	OC(COc1ccc(cc1O)CC(=O)N)CNC(C)C	0.01	0.0
Compound_537	OC(COc1ccc(c(c1)O)CC(=O)N)CNC(C)C	0.01	0.0
Compound_538	OC(COc1ccc(cc1O)CC(=O)O)CNC(C)C	0.01	0.0
Compound_539	Brc1cc2c(s1)sc(c2)Br	0.99	1.0
Compound_540	OC(COC1=CC=C(C(C1O)O)CC(=O)N)CNC(C)C	0.01	0.0
Compound_541	OC(COc1ccc(cc1)CC(=O)NCC(=O)O)CNC(C)C	0.01	0.0
Compound_542	Brc1ccccc1c1noc(n1)c1cccc(c1)N(=O)=O	0.64	1.0
Compound_543	CC(NCC(OS(=O)(=O)O)COc1ccc(cc1)CC(=O)O)C	0.06	0.0
Compound_544	OC(COc1ccc(cc1)CC(=O)N)CNC(COS(=O)(=O)O)C	0.06	0.0
Compound_545	CC(NCC(OC1OC(C(=O)O)C(C(=O)C1O)O)COc1ccc(cc1)CC(=O)N)C	0.0	0.0
Compound_546	CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)N)C	0.0	0.0
Compound_547	CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)O)C	0.01	0.0
Compound_548	OC(COc1ccc(c(c1)OC1OC(C(=O)O)C(C(C1O)O)O)CC(=O)N)CNC(C)C	0.01	0.0
Compound_549	CC(NCC(OC1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)N)C	0.01	0.0
Compound_550	CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)OS(=O)(=O)O)COc1ccc(cc1)CC(=O)N)C	0.05	0.0
Compound_551	CC(NCC(OC1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)N)C	0.01	0.0
Compound_552	OC(COC1=CC(C(C=C1)(O)CC(=O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CNC(C)C	0.01	0.0
Compound_553	CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)OC1OC(C(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)N)C	0.01	0.0
Compound_554	CNC1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(=O)C(C(=O)C(CC1(C)OC)C)C)(C)O	0.28	0.0
Compound_555	CN[C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)OC)C)C)O)(C)O	0.1	0.0
Compound_556	O=CN([C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)OC)C)C)O)(C)O)C	0.04	0.0
Compound_557	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(=O)C(O2)C)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.03	0.0
Compound_558	OCC1C(OC2OC(C)CC(C2O)NC)C(C)(OC)CC(C)C(=O)C(C)C(C(C(OC(=O)C(C1OC1OC(C)C(C(C1)(C)OC)O)C)CC)(C)O)O	0.09	0.0
Compound_559	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(=O)C(O2)C)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)(C)O)(C)OC	0.03	0.0
Compound_560	CCC1OC(=O)C(C)(O)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.03	0.0
Compound_561	OCN(C1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)(O)C(=O)OC(CC)C(C(C(C(=O)C(CC1(C)OC)C)C)O)(C)O)C	0.07	0.0
Compound_562	CO/N=C/1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C	0.0	0.0
Compound_563	COC1(C)CC(C)C(=O)C(C)C(O)C(C)(O)C(OC(=O)C(C(C(C1OC1OC(C)CC(C1O)N(C)C)C)OC1OC(C)C(C(C1)(C)OC)O)C)CCOS(=O)(=O)O	0.07	0.0
Compound_564	CCC1OC(=O)C(C)C(OC2OC(C)C(=O)C(C2)(C)OC)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)OC1OC(O)C(C(C1O)O)O)O)C)C)(C)OC	0.03	0.0
Compound_565	CCC1OC(=O)C(COC2OC(O)C(C(C2O)O)O)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.03	0.0
Compound_566	CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(=O)C1(C)OC1OC(C(=O)O)C(C(C1O)O)O)C)C)(C)OC	0.03	0.0
Compound_567	CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C2OC(C(=O)O)C(C(C2O)O)O)(Cl)(C)C)C(CC(C(=O)C(C(=O)C1(C)O)C)C)(C)OC	0.08	0.0
Compound_568	CCC1OC(=O)C(COC2OC(C(=O)O)C(C(C2O)O)O)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.03	0.0
Compound_569	CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2O)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C2OC(C(=O)O)C(C(C2O)O)O)(Cl)(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.08	0.0
Compound_570	NC(=N)NC(=N)N	0.06	0.0
Compound_571	CNC(=N)NC(=N)N	0.04	0.0
Compound_572	OCNC(=N)NC(=N)N	0.4	0.0
Compound_573	CN(C(=N)NC(=N)N)CO	0.11	0.0
Compound_574	COc1ccc2c(c1)c(C)c[nH]2	0.99	1.0
Compound_575	CN(C(=N)NC(=N)N)COS(=O)(=O)O	0.17	0.0
Compound_576	Oc1cncc(c1)C1CCCN1	0.03	0.0
Compound_577	NC=CC=C(C1CCCN1)C=O	0.04	0.0
Compound_578	O=C1CN(C(C1)c1cccnc1)C	0.01	0.0
Compound_579	Clc1[nH]nc2c1cc(cc2)C#N	0.98	1.0
Compound_580	NC=CC=C(C1CCCN1C)C=O	0.02	0.0
Compound_581	COc1ccc(cn1)C1CCCN1C	0.01	0.0
Compound_582	CN1CCCC1c1cc(O)cnc1O	0.01	0.0
Compound_583	NC=CC=C(C1CCC(N1C)O)C=O	0.01	0.0
Compound_584	CN1CCCC1c1cncc(c1)OS(=O)(=O)O	0.04	0.0
Compound_585	OC(=O)C1OC(C(C(C1O)O)O)N1(Cl)CCCC1c1cccnc1	0.01	0.0
Compound_586	OC1OC(Oc2ccc(cn2)C2CCCN2C)C(C(C1O)O)O	0.01	0.0
Compound_587	OC(=O)C1OC(C(=O)C(C1O)O)N1(C)(Cl)CCCC1c1cccnc1	0.02	0.0
Compound_588	OC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1	0.01	0.0
Compound_589	CN1CCCC1c1ccc(nc1)OC1OC(C(=O)O)C(C(C1O)O)O	0.02	0.0
Compound_590	OC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1O	0.01	0.0
Compound_591	NC=CC=C(C1CCCN1(C)(Cl)C1OC(C(=O)O)C(C(C1O)O)O)C=O	0.01	0.0
Compound_592	OC(=O)CNC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1	0.01	0.0
Compound_593	OC(=O)C1OC(C(C(C1O)O)OS(=O)(=O)O)N1(C)(Cl)CCCC1c1cccnc1	0.03	0.0
Compound_594	OC(=O)CCC(C(=O)O)NC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1	0.01	0.0
Compound_595	O=C(NC(C(=O)NCC(=O)O)CSC1C=CN=CC1(O)C1CCCN1C)CCC(C(=O)O)N	0.0	0.0
Compound_596	OC1C(O)C(OC(C1OC1OC(O)C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1)C(=O)O	0.01	0.0
Compound_597	OC(=O)C1OC(C(C(C1O)O)OC1OC(C(=O)O)C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1	0.01	0.0
Compound_598	OC(=O)C1OC(C(C(C1O)O)O)[N]1(C)(Cl)(CCCC1c1cccnc1)C1OC(C(=O)O)C(C(C1O)O)O	0.02	0.0
Compound_599	OC1COC(C(C1O)O)C(=O)O	0.14	0.0
Compound_600	OC1OC(C(=O)O)C(C(C1O)O)O	0.13	0.0
Compound_601	FC(c1cccc(c1)Nc1ccccn1)(F)F	0.75	1.0
Compound_602	Oc1ccc(nc1)Nc1cccc(c1)C(F)(F)F	0.71	1.0
Compound_603	O=CC=CC=C(Nc1cccc(c1)C(F)(F)F)N	0.17	0.0
Compound_604	CC(=O)N(c1cccc(c1)C(F)(F)F)c1ccccn1	0.09	0.0
Compound_605	O=C1CC(=CC(=C1)C(F)(F)F)Nc1ncccc1C(=O)O	0.03	0.0
Compound_606	O=CC=CC(=C(Nc1cccc(c1)C(F)(F)F)N)C(=O)O	0.03	0.0
Compound_607	Oc1cc(Nc2nc(O)ccc2C(=O)O)cc(c1)C(F)(F)F	0.01	0.0
Compound_608	O=CC=CC(=C(Nc1cc(O)cc(c1)C(F)(F)F)N)C(=O)O	0.07	0.0
Compound_609	OC(=O)c1cc(cc(c1F)Br)S(=O)(=O)Cl	0.93	1.0
Compound_610	Ic1ccccc1c1cccc(c1)C(=O)O	0.96	1.0
Compound_611	OC(=O)CNC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.01	0.0
Compound_612	Brc1ccc2c(c1)cc([nH]2)B1OC(C(O1)(C)C)(C)C	0.95	1.0
Compound_613	O=CC=CC(=C(N(c1cccc(c1)C(F)(F)F)C(=O)C)N)C(=O)O	0.01	0.0
Compound_614	OC(=O)CNC(=O)c1cccnc1Nc1cc(O)cc(c1)C(F)(F)F	0.01	0.0
Compound_615	O=CC=CC(=C(Nc1cccc(c1)C(F)(F)F)N)C(=O)NCC(=O)O	0.01	0.0
Compound_616	OC(=O)c1cccnc1N(S(=O)(=O)O)c1cccc(c1)C(F)(F)F	0.82	1.0
Compound_617	OC(=O)c1cccnc1Nc1cc(cc(c1)C(F)(F)F)OS(=O)(=O)O	0.69	1.0
Compound_618	C1CC1CN1CC2CC1CN2	0.02	0.0
Compound_619	CCOC(=O)C1=C(CCN(C1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C	0.39	0.0
Compound_620	Clc1ccc2c(c1)n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C	0.95	1.0
Compound_621	O=C(c1cccnc1N(c1cccc(c1)C(F)(F)F)C(=O)C)OS(=O)(=O)O	0.29	0.0
Compound_622	OC(=O)C=CC(C(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.02	0.0
Compound_623	OC(=O)CCC(C(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.0	0.0
Compound_624	O=C(OS(=O)(=O)O)CNC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.04	0.0
Compound_625	OC(=O)CCC(C(=O)O)NC(=O)c1cc(O)cnc1Nc1cccc(c1)C(F)(F)F	0.01	0.0
Compound_626	O=CC=CC(=C(Nc1cccc(c1)C(F)(F)F)N)C(=O)NC(C(=O)O)CCC(=O)O	0.01	0.0
Compound_627	O=C(c1cccnc1N(S(=O)(=O)O)c1cccc(c1)C(F)(F)F)OS(=O)(=O)O	0.73	1.0
Compound_628	OC(=O)CCC(C(=O)O)NC(=O)c1cccnc1N(c1cccc(c1)C(F)(F)F)C(=O)C	0.0	0.0
Compound_629	OC(=O)C1OC(OC(=O)c2cccnc2Nc2cccc(c2)C(F)(F)F)C(C(C1=O)O)O	0.06	0.0
Compound_630	OC(=O)CCC(C(=O)NCC(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.01	0.0
Compound_631	OC1C(O)C(Oc2cc(Nc3ncccc3C(=O)O)cc(c2)C(F)(F)F)OC(C1O)C(=O)O	0.03	0.0
Compound_632	Brc1ccc(cc1)C1(c2ccc(cc2)Br)c2ccccc2c2c1cccc2	0.97	1.0
Compound_633	OC(=O)CCC(C(=O)OS(=O)(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.04	0.0
Compound_634	OC(=O)C1OC(OC(=O)c2cccnc2N(c2cccc(c2)C(F)(F)F)C(=O)C)C(C(C1O)O)O	0.0	0.0
Compound_635	O=C(OC1OC(C(=O)O)C(C(C1O)O)O)CNC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.0	0.0
Compound_636	OC(=O)C1OC(OC(=O)c2cccnc2Nc2cccc(c2)C(F)(F)F)C(C(C1O)OS(=O)(=O)O)O	0.29	0.0
Compound_637	OC(=O)CCC(C(=O)NC(C(=O)O)CCC(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.0	0.0
Compound_638	OC(=O)CCC(C(=O)OC1OC(C(=O)O)C(C(C1O)O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.01	0.0
Compound_639	O=C(NC(C(=O)NCC(=O)O)CSC1C=CC(=CC1(O)C(F)(F)F)Nc1ncccc1C(=O)O)CCC(C(=O)O)N	0.01	0.0
Compound_640	O=C(C1OC(OC(=O)c2cccnc2Nc2cccc(c2)C(F)(F)F)C(C(C1O)O)O)OC1OC(C(=O)O)C(C(C1O)O)O	0.03	0.0
Compound_641	[O-]C(=O)C=C(C=C(C(F)(F)F)C(=O)[O-])Nc1ncccc1C(=O)[O-]	0.02	0.0
Compound_642	[O-]C(=O)c1cc(O)c(nc1Nc1cccc(c1)C(F)(F)F)O	0.02	0.0
Compound_643	[O-]C(=O)C(=O)CC(=C)C(F)(F)F	0.65	1.0
Compound_644	[O-]C(=O)Nc1ncccc1C(=O)[O-]	0.02	0.0
Compound_645	C=C(Nc1ncccc1C(=O)[O-])CC(=O)C(=O)[O-]	0.04	0.0
Compound_646	CNC(=CN(=O)=O)N	0.39	0.0
Compound_647	N#Cc1ccnc(c1)Nc1ccc(cc1)F	0.45	0.0
Compound_648	CNC(=CN(=O)=O)NCCSCc1ccc(o1)C=O	0.01	0.0
Compound_649	Brc1cnc(c(c1)N(=O)=O)N1CCCCC1	0.35	0.0
Compound_650	CNCc1ccc(o1)CS(=O)CCNC(=CN(=O)=O)NC	0.04	0.0
Compound_651	CNC(=CN(=O)=O)NC(CSCc1ccc(o1)CN(C)C)O	0.01	0.0
Compound_652	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(COS(=O)(=O)O)C	0.04	0.0
Compound_653	NC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.0	0.0
Compound_654	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1=O)O)O)(Cl)(C)C	0.01	0.0
Compound_655	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.01	0.0
Compound_656	CNC(=CN(=O)=O)NC(CSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C)O	0.0	0.0
Compound_657	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.01	0.0
Compound_658	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1OS(=O)(=O)O)O)O)(Cl)(C)C	0.01	0.0
Compound_659	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.01	0.0
Compound_660	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)OC2OC(C(=O)O)C(C(C2O)O)O)C(C(C1O)O)O)(Cl)(C)C	0.01	0.0
Compound_661	CNC(=CN(=O)=O)NCCSCc1ccc(o1)C[N](C1OC(C(=O)O)C(C(C1O)O)O)(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.01	0.0
Compound_662	CN(Cc1ccc(o1)CSCCNC(=O)CN(=O)=O)C	0.02	0.0
Compound_663	CNC(CN(=O)=O)NCCS(=O)Cc1ccc(o1)CN(C)C	0.07	0.0
Compound_664	O=Cc1ccc(o1)CSCCNC(=CN(=O)=O)N	0.02	0.0
Compound_665	O=CCS(=O)Cc1ccc(o1)CN(C)C	0.08	0.0
Compound_666	CNC(=CN(=O)=O)NCCS(=O)Cc1ccc(o1)C=O	0.03	0.0
Compound_667	CNC(CN(=O)=O)NCCSCc1ccc(o1)C=O	0.02	0.0
Compound_668	CNCc1ccc(o1)CSCCNC(=CN(=O)=O)N	0.04	0.0
Compound_669	CN(Cc1ccc(o1)CSCCNC(CN(=O)=O)N)C	0.07	0.0
Compound_670	CNC(CN(=O)=O)NCCSCc1ccc(o1)CN(C)C	0.06	0.0
Compound_671	NC(=CN(=O)=O)N	0.54	1.0
Compound_672	CNC(=O)CN(=O)=O	0.2	0.0
Compound_673	CNC(CN(=O)=O)N	0.38	0.0
Compound_674	O=CCNC(=CN(=O)=O)N	0.22	0.0
Compound_675	SCCNC(=CN(=O)=O)N	0.22	0.0
Compound_676	CCNC(=CN(=O)=O)NC	0.3	0.0
Compound_677	SCCNC(=CN(=O)=O)NC	0.11	0.0
Compound_678	O=CCNC(CN(=O)=O)NC	0.2	0.0
Compound_679	SCCNC(CN(=O)=O)NC	0.21	0.0
Compound_680	O=CCNC(=CN(=O)=O)NC	0.07	0.0
Compound_681	SCc1ccc(o1)C=O	0.71	1.0
Compound_682	CNCc1ccc(o1)CS	0.28	0.0
Compound_683	CNCc1ccc(o1)C=O	0.16	0.0
Compound_684	CN(Cc1ccc(o1)C(=O)[O-])C	0.02	0.0
Compound_685	O=Cc1ccc(o1)CN(C)C	0.03	0.0
Compound_686	CN(Cc1ccc(o1)C)C	0.28	0.0
Compound_687	SCc1ccc(o1)CN(C)C	0.1	0.0
Compound_688	CNCc1ccc(o1)CSCC=O	0.09	0.0
Compound_689	CN(Cc1ccc(o1)CSCC(=O)[O-])C	0.02	0.0
Compound_690	CNC(=CN(=O)=O)NCCS(=O)[O-]	0.02	0.0
Compound_691	CNC(=CN(=O)=O)NCC(=O)[O-]	0.06	0.0
Compound_692	CNC(=CN(=O)=O)NCCSCc1ccc(o1)C(=O)[O-]	0.01	0.0
Compound_693	O=CC1CCCCC1(O)c1cccc(c1)OC	0.88	1.0
Compound_694	CN(CC1CCCCC1(O)c1cc(O)ccc1O)C	0.02	0.0
Compound_695	COc1cccc(c1)C1(O)CCCC(=O)C1CN(C)C	0.01	0.0
Compound_696	COC1=CCC(=O)C(=C1)C1(O)CCCCC1CN(C)C	0.03	0.0
Compound_697	COc1ccc(c(c1)C1(O)CC(O)CCC1CN(C)C)O	0.04	0.0
Compound_698	COC1=CC(O)C(C(=C1)C1(O)CCCCC1CN(C)C)O	0.06	0.0
Compound_699	CN(CC1CCCCC1(O)c1cccc(c1)OS(=O)(=O)O)C	0.05	0.0
Compound_700	COc1cccc(c1)C1(CCCCC1CN(C)C)OS(=O)(=O)O	0.08	0.0
Compound_701	COc1cccc(c1)C1(CCC(CC1CN(C)C)O)OS(=O)(=O)O	0.04	0.0
Compound_702	CN(CC1CCCCC1(OC1OC(C(=O)O)C(C(C1O)O)O)c1cccc(c1)O)C	0.05	0.0
Compound_703	OC(=O)C1OC(C(C(C1O)O)O)N(CC1CCCCC1(O)c1cccc(c1)O)(Cl)(C)C	0.06	0.0
Compound_704	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)O)C(C(C1=O)O)O	0.06	0.0
Compound_705	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)O)C(=O)C(C1O)O)(Cl)(C)C	0.04	0.0
Compound_706	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)O)C(C(C1O)O)O	0.02	0.0
Compound_707	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.06	0.0
Compound_708	COc1cc(ccc1O)C1(CCCCC1CN(C)C)OC1OC(C(=O)O)C(C(C1O)O)O	0.04	0.0
Compound_709	COc1cccc(c1)C1(O)C(O)CCCC1CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.06	0.0
Compound_710	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)NCC(=O)O)C(C(C1O)O)O	0.01	0.0
Compound_711	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.03	0.0
Compound_712	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)OS(=O)(=O)O)C(C(C1O)O)O	0.04	0.0
Compound_713	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)OS(=O)(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.1	0.0
Compound_714	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O	0.01	0.0
Compound_715	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.02	0.0
Compound_716	COC1=CC(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(C(=C1)C1(O)CCCCC1CN(C)C)O	0.02	0.0
Compound_717	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)OC2OC(C(=O)O)C(C(C2O)O)O)C(C(C1O)O)O	0.03	0.0
Compound_718	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)O)C(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)O)O)(Cl)(C)C	0.07	0.0
Compound_719	COc1cccc(c1)C1(O)CCCCC1C[N](C1OC(C(=O)O)C(C(C1O)O)O)(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.07	0.0
Compound_720	CNCC1CCCCC1(O)c1cccc(c1)O	0.01	0.0
Compound_721	NCC1CCCCC1(O)c1cccc(c1)O	0.08	0.0
Compound_722	O=CC1(O)CCCC[C@]1(O)c1cccc(c1)OC	0.86	1.0
Compound_723	O=C[C@H]1CCCC[C@]1(O)c1cccc(c1)O	0.73	1.0
Compound_724	COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C(=O)[O-]	0.43	0.0
Compound_725	COc1ccc(cc1)C(C1(O)CCCCC1)C=O	0.9	1.0
Compound_726	S=c1ssc(c1)c1ccc(c(c1)Cl)Cl	0.91	1.0
Compound_727	COc1ccc(cc1)C(C1(O)CCCC(=O)C1)CN(C)C	0.03	0.0
Compound_728	COc1ccc(cc1O)C(C1(O)CCCCC1)CN(C)C	0.01	0.0
Compound_729	OCN(CC(C1(O)CCCC(C1)O)c1ccc(cc1)OC)C	0.13	0.0
Compound_730	COC1=CC=C(C(C1O)O)C(C1(O)CCCCC1)CN(C)C	0.06	0.0
Compound_731	CN(CC(C1(CCCCC1)OS(=O)(=O)O)c1ccc(cc1)O)C	0.1	0.0
Compound_732	COc1ccc(cc1)C(C1(CCCCC1)OS(=O)(=O)O)CN(C)C	0.12	0.0
Compound_733	OCN(CC(C1(CCCCC1)OS(=O)(=O)O)c1ccc(cc1)OC)C	0.41	0.0
Compound_734	CN(CC(C1(O)CCCCC1)c1ccc(cc1)OC1OC(C(=O)O)C(C(C1O)O)O)C	0.03	0.0
Compound_735	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)C	0.02	0.0
Compound_736	COc1ccc(cc1)C(C1(CCCCC1)OC1OC(C(=O)O)C(C(=O)C1O)O)CN(C)C	0.03	0.0
Compound_737	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(=O)C(C1O)O)(Cl)(C)C	0.07	0.0
Compound_738	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.08	0.0
Compound_739	COc1ccc(cc1)C(C1(O)CCCC(C1)OC1OC(C(=O)O)C(C(C1O)O)O)CN(C)C	0.03	0.0
Compound_740	COc1ccc(c(c1)O)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.06	0.0
Compound_741	COc1ccc(cc1)C(C1(CCCCC1)OC1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)CN(C)C	0.01	0.0
Compound_742	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.03	0.0
Compound_743	COc1ccc(cc1)C(C1(CCCCC1)OC1OC(C(=O)O)C(C(C1OS(=O)(=O)O)O)O)CN(C)C	0.06	0.0
Compound_744	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)OS(=O)(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.07	0.0
Compound_745	CN1CCN(C[C@@H](C1)NC(=O)c1n[nH]c2c1cccc2)Cc1cccc(c1)C	0.01	0.0
Compound_746	C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@H]([C@H]1OCc1ccccc1)Sc1ccccc1	0.66	1.0
Compound_747	COC1=C[C@@H](C(C=C1)(O)C(C1(O)CCCCC1)CN(C)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	0.04	0.0
Compound_748	COc1ccc(cc1)C(C1(CCCCC1)OC1OC(C(=O)O)C(C(C1O)OC1OC(C(=O)O)C(C(C1O)O)O)O)CN(C)C	0.06	0.0
Compound_749	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)O)O)(Cl)(C)C	0.05	0.0
Compound_750	COc1ccc(cc1)C(C1(O)CCCCC1)C[N](C1OC(C(=O)O)C(C(C1O)O)O)(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.05	0.0
Compound_751	COc1ccc(cc1)C(C1(O)CCCCC1)C(=O)[O-]	0.1	0.0
Compound_752	O=CC(C1(O)CCCCC1)c1ccc(cc1)O	0.77	1.0
Compound_753	COc1ccc(cc1)C(C1(O)CCCCC1)(C=O)O	0.88	1.0
Compound_754	Oc1cccnc1	0.97	1.0
Compound_755	OC(=O)COc1ccccc1	0.91	1.0
Compound_756	OCCCNC(=O)C(C(CO)(C)C)O	0.03	0.0
Compound_757	S=[Ge]=S	0.91	1.0
Compound_758	OCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_759	OCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_760	OCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_761	OCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_762	OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_763	OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_764	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_765	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_766	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_767	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_768	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.1	0.0
Compound_769	CCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC	0.47	0.0
Compound_770	CCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC	0.51	1.0
Compound_771	CCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCCC	0.51	1.0
Compound_772	CCCC(c1ccc(cc1)S(=O)(=O)O)CCCC(=O)O	0.17	0.0
Compound_773	OCCOCCOCCOCCOCCO	0.98	1.0
Compound_774	OCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_775	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_776	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_777	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_778	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_779	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_780	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_781	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_782	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_783	Brc1ccc(c(c1)Br)Oc1ccc(c(c1)Br)Br	1.0	1.0
Compound_784	O=C(C(C)(C)C)OCC1OC1	0.74	1.0
Compound_785	OC(=O)[C@@H]1CCCN(C1)CCC=C(c1sccc1C)c1sccc1C	0.01	0.0
Compound_786	BrCCCc1ccccc1	0.92	1.0
Compound_787	BrCc1cccc(c1)Oc1ccccc1	0.98	1.0
Compound_788	C=CC(C=CC1=C(C)CCCC1(C)C)(O)C	0.18	0.0
Compound_789	OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl	0.04	0.0
Compound_790	O=C(CC(=O)C)OCCOC(=O)CC(=O)C	0.88	1.0
Compound_791	OC(=O)CC(=CC(=O)O)C(=O)O	0.15	0.0
Compound_792	Cc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_793	N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F	0.12	0.0
Compound_794	CC(=O)NCCO	0.37	0.0
Compound_795	CC(=CCC)C=O	0.88	1.0
Compound_796	CC1CCC(C(C1)O)C(C)C	0.05	0.0
Compound_797	CCCCCCCCC(=C)CCCCCC	0.95	1.0
Compound_798	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=NO)N)c(ccc2)C(=O)OC	0.01	0.0
Compound_799	CSCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)C	0.01	0.0
Compound_800	COc1ccccc1OCC(COC(=O)N)O	0.0	0.0