Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F	0.959	0.136	0.12	0.521	0.572	0.166	0.985	0.109	0.217	0.72	0.431
Compound_2	CCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.999	0.121	0.63	0.732	0.651	0.115	0.999	0.824	0.462	1.0	0.901
Compound_3	FC(C(C(=O)Nc1cc(cc(c1N)N(=O)=O)C(F)(F)F)(F)F)F	0.853	0.529	0.907	0.533	0.819	0.166	0.789	0.943	0.442	0.094	0.478
Compound_4	CO[Si](CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)C	0.98	0.207	0.114	0.672	0.383	0.221	0.998	0.785	0.178	0.635	0.609
Compound_5	FC(C(C(C(C(C(C(C(C(S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.83	0.12	0.55	0.744	0.173	0.096	0.995	0.224	0.337	0.997	0.251
Compound_6	FC(C(OC(F)(F)F)(F)F)(OC(C(OC(F)(F)F)(F)F)(F)F)F	0.836	0.102	0.66	0.643	0.359	0.053	0.768	0.998	0.405	0.979	0.968
Compound_7	FC1(F)C(F)(F)C(C1(F)Cl)(F)F	0.956	0.191	0.726	0.624	0.654	0.588	0.994	0.629	0.478	0.999	0.669
Compound_8	FC1(F)C(F)(F)C(F)(F)C2(C(C1(F)F)(F)C(F)(F)C(C2(F)F)(F)F)F	0.971	0.47	0.621	0.596	0.67	0.116	0.954	0.237	0.75	0.999	0.383
Compound_9	FC(C(C(Cl)(F)F)(F)F)(C(C(C(Cl)(F)F)(F)F)(F)F)F	0.965	0.068	0.745	0.662	0.554	0.1	0.991	0.182	0.619	0.999	0.931
Compound_10	FC(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.954	0.064	0.855	0.644	0.407	0.079	0.995	0.182	0.534	1.0	0.937
Compound_11	FC(S(=O)(=O)O)(C(F)(F)F)F	0.674	0.114	0.052	0.562	0.228	0.194	0.651	0.982	0.275	0.889	0.205
Compound_12	FC(C(C1(F)C(F)(F)C(F)(C(C(F)(F)F)(F)F)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F	0.971	0.224	0.622	0.631	0.5	0.07	0.981	0.128	0.286	0.999	0.191
Compound_13	FC(C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F	0.969	0.224	0.621	0.614	0.512	0.071	0.996	0.112	0.286	0.999	0.191
Compound_14	FC(C(C(C(C(Cl)(Cl)F)(F)F)(Cl)F)(F)F)(C(Cl)(F)F)Cl	0.956	0.068	0.745	0.662	0.781	0.664	0.987	0.182	0.511	0.999	0.931
Compound_15	O=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NCCCN(=O)(C)C	0.28	0.228	0.014	0.419	0.13	0.176	0.14	0.573	0.372	0.001	0.457
Compound_16	[O-]C(=O)C[N+](CCCNS(=O)(=O)CCC(C(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)(F)F)(F)F)(C)C	0.207	0.378	0.01	0.52	0.469	0.077	0.172	0.825	0.384	0.041	0.548
Compound_17	FC(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F	0.948	0.076	0.726	0.644	0.307	0.024	0.97	0.223	0.257	1.0	0.885
Compound_18	FC(=C(F)F)Cl	0.936	0.398	0.433	0.535	0.431	0.018	0.964	0.991	0.929	0.999	0.884
Compound_19	FC(C(F)(F)F)OC(F)(F)F	0.882	0.078	0.26	0.648	0.199	0.091	0.827	0.982	0.164	0.999	0.975
Compound_20	COC(C(F)(F)F)(F)F	0.923	0.093	0.942	0.649	0.18	0.053	0.944	0.927	0.267	0.993	0.937
Compound_21	FC1(F)OC(C(O1)(F)F)(F)F	0.863	0.326	0.64	0.61	0.423	0.091	0.72	0.995	0.429	0.976	0.637
Compound_22	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	0.968	0.216	0.682	0.683	0.537	0.154	0.996	0.917	0.104	0.979	0.784
Compound_23	[O-]C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.952	0.025	0.515	0.679	0.384	0.03	0.997	0.825	0.105	0.949	0.975
Compound_24	[O-]C(=O)C[N+](CCCC(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)(F)F)(C)C	0.677	0.332	0.038	0.589	0.551	0.061	0.992	0.637	0.149	0.024	0.317
Compound_25	[O-]C(=O)C[N+](CCCC(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)(C)C	0.677	0.332	0.038	0.589	0.551	0.061	0.992	0.637	0.149	0.024	0.317
Compound_26	[O-]C(=O)C[N+](CCCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C	0.651	0.332	0.038	0.589	0.48	0.042	0.862	0.637	0.149	0.024	0.317
Compound_27	[O-]C(=O)C[N+](CCC(C(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)(F)F)F)(C)C	0.665	0.236	0.063	0.605	0.551	0.061	0.992	0.644	0.118	0.004	0.245
Compound_28	[O-]C(=O)C[N+](CCC(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)(C)C	0.665	0.236	0.063	0.605	0.551	0.061	0.992	0.644	0.118	0.004	0.245
Compound_29	[O-]C(=O)C[N+](CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)(C)C	0.665	0.236	0.063	0.605	0.48	0.042	0.862	0.644	0.118	0.004	0.245
Compound_30	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC[N+](CC(=O)[O-])(C)C	0.639	0.236	0.063	0.605	0.48	0.042	0.862	0.644	0.118	0.004	0.245
Compound_31	CCCC(C(F)(F)F)(F)F	0.948	0.087	0.609	0.67	0.255	0.019	0.991	0.54	0.241	0.999	0.861
Compound_32	FC(S(=O)(=O)NS(=O)(=O)C(C(F)(F)F)(F)F)(C(F)(F)F)F	0.622	0.164	0.578	0.542	0.206	0.062	0.299	0.883	0.208	0.915	0.881
Compound_33	[O-]C(=O)CCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCC[N+](CCC(=O)[O-])(C)C	0.15	0.45	0.06	0.644	0.224	0.065	0.617	0.606	0.308	0.63	0.586
Compound_34	O=C(CSCCC(C(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)(F)F)(F)F)NCCC[N+](CC(=O)[O-])(C)C	0.153	0.245	0.005	0.463	0.749	0.051	0.144	0.781	0.364	0.003	0.266
Compound_35	O=C(NCCC[N+](CC(=O)[O-])(C)C)CSCCC(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	0.153	0.245	0.005	0.463	0.749	0.051	0.144	0.781	0.364	0.003	0.266
Compound_36	O=C(NCCC[N+](CC(=O)[O-])(C)C)CSCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.153	0.245	0.005	0.463	0.749	0.051	0.144	0.781	0.364	0.003	0.266
Compound_37	O=C(NCCC[N+](CC(=O)[O-])(C)C)CSCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.108	0.245	0.005	0.463	0.655	0.028	0.018	0.781	0.363	0.003	0.266
Compound_38	[O-]C(=O)C[N+](CCCNC(=O)C(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)(F)F)(C)C	0.201	0.245	0.004	0.469	0.259	0.029	0.253	0.757	0.355	0.001	0.222
Compound_39	FC(C(C(F)(F)F)(F)F)(P(=O)(C(C(C(F)(F)F)(F)F)(F)F)O)F	0.715	0.14	0.128	0.484	0.677	0.139	0.947	0.173	0.177	0.924	0.839
Compound_40	C=CC(=O)OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.985	0.081	0.266	0.784	0.972	0.783	0.989	0.985	0.304	0.669	0.768
Compound_41	O=C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F)Nc1ccc(cc1Br)N(=O)=O	0.941	0.602	0.989	0.624	0.642	0.653	0.914	0.912	0.481	0.929	0.402
Compound_42	FC(P(=O)(C(C(F)(F)F)(F)F)O)(C(F)(F)F)F	0.799	0.14	0.095	0.427	0.647	0.131	0.494	0.19	0.19	0.924	0.839
Compound_43	CCCCC(COC(=O)c1ccc(c(c1)C(=O)OCC(CCCC)CC)C(=O)O)CC	0.802	0.131	0.337	0.311	0.214	0.356	0.919	0.021	0.696	0.916	0.762
Compound_44	CCCCC(COP(=O)(Oc1ccccc1)O)CC	0.892	0.397	0.265	0.437	0.301	0.031	0.966	0.015	0.55	0.676	0.462
Compound_45	C=CCOc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.792	0.738	0.825	0.784	0.5	0.745	0.579	0.988	0.122	0.689	0.335
Compound_46	Oc1ccc(cc1)OP(=O)(Oc1ccccc1)O	0.903	0.627	0.603	0.41	0.814	0.132	0.936	0.001	0.808	0.641	0.663
Compound_47	CCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CCC(O)C	0.821	0.652	0.092	0.506	0.6	0.058	0.808	0.078	0.236	0.495	0.525
Compound_48	CCCC(COC(=O)c1ccccc1C(=O)O)CCCC(O)C	0.836	0.261	0.022	0.3	0.201	0.076	0.99	0.041	0.444	0.688	0.414
Compound_49	FC(C(C(C(C(P(=O)(O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(Cl)(F)F)(F)F)(F)F)F	0.849	0.147	0.117	0.473	0.753	0.202	0.995	0.095	0.497	0.539	0.65
Compound_50	OCC(OP(=O)(OC(CCl)C)OC(CCl)C)C	0.837	0.29	0.167	0.656	0.216	0.142	0.821	0.904	0.529	0.24	0.592
Compound_51	CCCCOCCOP(=O)(OCCOCCCC)OCCO	0.842	0.061	0.104	0.586	0.137	0.148	0.46	0.601	0.346	0.752	0.436
Compound_52	CCCCOCCOP(=O)(OCCOCCC(O)C)OCCOCCCC	0.886	0.138	0.037	0.569	0.185	0.242	0.6	0.162	0.375	0.857	0.374
Compound_53	CC(CCCC(=O)O)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	0.526	0.15	0.073	0.3	0.248	0.058	0.943	0.457	0.709	0.251	0.08
Compound_54	CC(CCC(O)C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	0.526	0.209	0.011	0.31	0.172	0.062	0.975	0.506	0.74	0.28	0.081
Compound_55	Cc1ccccc1OP(=O)(Oc1ccccc1C)O	0.655	0.623	0.646	0.368	0.277	0.046	0.956	0.004	0.534	0.858	0.653
Compound_56	CCC(COC(=O)CCCCC(=O)O)CCCC(=O)O	0.4	0.038	0.049	0.282	0.088	0.019	0.622	0.205	0.288	0.462	0.488
Compound_57	CCC(COC(=O)c1ccc(cc1)C(=O)O)CCCC(=O)O	0.442	0.145	0.356	0.275	0.203	0.452	0.817	0.112	0.152	0.362	0.426
Compound_58	CCC(COC(=O)CCCCC(=O)O)CCC(O)C	0.322	0.057	0.012	0.289	0.113	0.015	0.633	0.218	0.286	0.6	0.385
Compound_59	CCC(COC(=O)c1ccc(cc1)C(=O)O)CCC(O)C	0.425	0.17	0.086	0.321	0.283	0.311	0.769	0.058	0.128	0.079	0.284
Compound_60	CCC(COC(=O)CCCCC(=O)O)CCC(=O)C	0.462	0.031	0.039	0.32	0.083	0.052	0.894	0.138	0.384	0.695	0.435
Compound_61	CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC	0.627	0.082	0.311	0.269	0.203	0.452	0.817	0.058	0.184	0.557	0.711
Compound_62	CCC(COC(=O)c1cc(ccc1C(=O)O)C(=O)O)CCC(=O)C	0.731	0.212	0.336	0.325	0.201	0.296	0.921	0.064	0.483	0.344	0.799
Compound_63	CCCC(COC(=O)c1ccccc1C(=O)O)CCCCC(=O)O	0.75	0.217	0.14	0.251	0.221	0.09	0.968	0.051	0.391	0.57	0.255
Compound_64	CCC(COC(=O)c1cc(ccc1C(=O)O)C(=O)O)CCCC(=O)O	0.699	0.225	0.44	0.294	0.263	0.262	0.915	0.111	0.489	0.558	0.518
Compound_65	CCCCC(CC(=O)O)COC(=O)c1cc(ccc1C(=O)O)C(=O)O	0.673	0.186	0.253	0.297	0.263	0.262	0.915	0.201	0.543	0.664	0.512
Compound_66	CCCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)C	0.836	0.191	0.079	0.269	0.196	0.128	0.984	0.017	0.429	0.832	0.85
Compound_67	CC(OC(=O)c1ccccc1C(=O)O)CCCCCCCC(=O)O	0.761	0.221	0.134	0.371	0.187	0.088	0.991	0.104	0.294	0.547	0.079
Compound_68	CC(CCC(O)C)CCCOC(=O)c1ccccc1C(=O)O	0.808	0.237	0.044	0.364	0.148	0.086	0.992	0.067	0.427	0.498	0.303
Compound_69	CCCCC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C	0.526	0.135	0.049	0.329	0.206	0.061	0.943	0.434	0.812	0.523	0.364
Compound_70	Oc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1	0.95	0.647	0.911	0.659	0.966	0.249	0.979	0.252	0.869	0.578	0.721
Compound_71	OC(C(C)(C)C)C(n1ncnc1)c1ccc(cc1)C(=O)O	0.254	0.535	0.059	0.479	0.031	0.607	0.102	0.339	0.237	0.035	0.565
Compound_72	OCc1nc(Nc2ccccc2)nc(c1)C1CC1	0.687	0.608	0.464	0.461	0.48	0.73	0.042	0.904	0.217	0.273	0.914
Compound_73	NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.554	0.538	0.138	0.42	0.575	0.48	0.847	0.129	0.268	0.094	0.089
Compound_74	CC(Cc1ccc(cc1)C(C(=O)O)(C)C)CN1CC(C)OC(C1)C	0.01	0.478	0.023	0.122	0.037	0.039	0.002	0.014	0.318	0.107	0.056
Compound_75	Oc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F	0.505	0.582	0.381	0.449	0.805	0.601	0.011	0.978	0.348	0.02	0.701
Compound_76	COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F	0.4	0.466	0.54	0.492	0.753	0.601	0.019	0.957	0.34	0.009	0.72
Compound_77	Fc1ccc(cc1)[Si](c1ccc(cc1)F)(O)C	0.827	0.372	0.84	0.624	0.457	0.356	0.994	0.148	0.911	0.949	0.523
Compound_78	COc1c(Cl)ccc(c1F)c1cc(N)c(c(n1)C(=O)O)Cl	0.619	0.671	0.899	0.581	0.783	0.528	0.545	0.467	0.511	0.51	0.723
Compound_79	Oc1c(Cl)ccc(c1F)c1cc(N)c(c(n1)C(=O)O)Cl	0.61	0.663	0.678	0.582	0.847	0.485	0.705	0.742	0.532	0.417	0.668
Compound_80	CNc1nc(=O)n(c(=O)n1C)C1CCCCC1	0.4	0.345	0.204	0.366	0.05	0.635	0.0	0.044	0.491	0.014	0.19
Compound_81	C[C@H]1N(C(=N)O)C(=O)S[C@H]1c1ccc(cc1)Cl	0.28	0.346	0.126	0.342	0.131	0.713	0.252	0.09	0.146	0.049	0.369
Compound_82	C[C@H]1NC(=O)S[C@@H]1c1ccc(cc1)Cl	0.169	0.544	0.675	0.382	0.138	0.276	0.34	0.109	0.185	0.668	0.113
Compound_83	COC(=O)[C@@]12OCN(N=C2c2c(C1)cc(cc2)Cl)C(=O)Nc1ccc(cc1)OC(F)(F)F	0.898	0.861	0.973	0.718	0.775	0.717	0.965	0.711	0.406	0.097	0.575
Compound_84	N#CC(c1cccc(c1)Oc1ccc(cc1)O)OC(=O)[C@H]1[C@H](C1(C)C)C=C(C(F)(F)F)Cl	0.951	0.55	0.749	0.809	0.992	0.507	0.914	0.572	0.411	0.882	0.594
Compound_85	Cl/C(=C\[C@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F	0.617	0.349	0.083	0.507	0.826	0.042	0.992	0.915	0.286	0.987	0.898
Compound_86	C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O	0.029	0.222	0.053	0.2	0.029	0.335	0.072	0.028	0.291	0.11	0.274
Compound_87	COCC(=O)N(c1c(C)cccc1C(=O)O)[C@@H](C(=O)O)C	0.201	0.337	0.245	0.348	0.049	0.077	0.249	0.057	0.35	0.009	0.255
Compound_88	NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1	0.277	0.488	0.092	0.273	0.252	0.308	0.028	0.009	0.421	0.003	0.187
Compound_89	COC=C(c1ccccc1COc1cccc(n1)C(F)(F)F)C(=O)O	0.496	0.526	0.319	0.42	0.922	0.653	0.945	0.929	0.504	0.158	0.894
Compound_90	OC(=O)[C@@H]1CO[C@](O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.72	0.771	0.646	0.666	0.264	0.704	0.073	0.326	0.362	0.438	0.673
Compound_91	CSC1N=CNN1CC(C1(Cl)CC1)(Cc1ccccc1Cl)O	0.27	0.609	0.863	0.607	0.285	0.522	0.017	0.675	0.383	0.102	0.485
Compound_92	OCc1cnc2c(c1)ccc(c2C(=O)O)Cl	0.305	0.252	0.933	0.449	0.402	0.204	0.136	0.706	0.671	0.027	0.921
Compound_93	Cc1c(csc1C)C(=O)NCC=C	0.2	0.427	0.454	0.383	0.04	0.351	0.115	0.943	0.478	0.481	0.478
Compound_94	Cc1sc(c(c1C)C(=O)N)[Si](C)(C)C	0.551	0.45	0.113	0.371	0.036	0.528	0.922	0.335	0.766	0.059	0.259
Compound_95	C=CCNC(=O)c1c(C)c(sc1[Si](C)(C)C)C(=O)O	0.296	0.452	0.305	0.357	0.05	0.569	0.006	0.92	0.4	0.067	0.329
Compound_96	OC(=O)c1sc(c(c1C)C(=O)N)[Si](C)(C)C	0.317	0.411	0.06	0.285	0.046	0.556	0.937	0.124	0.523	0.004	0.24
Compound_97	CC([C@H](C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C	0.341	0.482	0.679	0.358	0.688	0.206	0.46	0.944	0.193	0.191	0.525
Compound_98	CN(C(=S)[S-])C	0.433	0.103	0.272	0.568	0.113	0.898	0.306	0.972	0.964	0.999	0.821
Compound_99	N#Cc1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C	0.471	0.687	0.822	0.708	0.86	0.459	0.833	0.968	0.291	0.258	0.982
Compound_100	CO/N=C(/c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)\C(=O)O	0.124	0.813	0.231	0.434	0.575	0.588	0.825	0.963	0.131	0.074	0.893
Compound_101	CCCN(c1c(N)cc(cc1N(=O)=O)C(F)(F)F)CCC	0.757	0.3	0.512	0.567	0.821	0.09	0.763	0.976	0.671	0.17	0.715
Compound_102	CCOC(=O)C(CC(=O)O)CC(=O)O	0.198	0.029	0.034	0.238	0.078	0.064	0.917	0.194	0.469	0.166	0.592
Compound_103	Clc1ccc(cc1)C=C1C(O)C(C(C1(O)Cn1ncnc1)C)C	0.634	0.771	0.786	0.813	0.402	0.697	0.153	0.49	0.327	0.014	0.59
Compound_104	OC1CC(=Cc2ccc(cc2)Cl)C(C1(C)C)(O)Cn1ncnc1	0.655	0.839	0.906	0.875	0.435	0.697	0.141	0.896	0.383	0.099	0.525
Compound_105	Clc1ccc(cc1O)C=C1CCC(C1(O)Cn1cncn1)(C)C	0.689	0.859	0.911	0.792	0.368	0.771	0.578	0.829	0.357	0.308	0.52
Compound_106	CC(CC(NC1=CC(=O)C(=CC1=O)Nc1ccccc1)C)C	0.239	0.478	0.874	0.444	0.397	0.345	0.01	0.5	0.511	0.798	0.759
Compound_107	CNc1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1	0.806	0.646	0.983	0.459	0.858	0.981	0.973	0.571	0.708	0.972	0.898
Compound_108	CNc1ccc(cc1)C(c1ccc(cc1)NC)c1ccccc1	0.832	0.575	0.967	0.513	0.888	0.983	0.976	0.876	0.652	0.946	0.928
Compound_109	CNc1ccc(cc1)C(=O)c1ccccc1	0.913	0.695	0.929	0.564	0.177	0.925	0.719	0.55	0.69	0.935	0.921
Compound_110	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)O)F	0.925	0.064	0.388	0.605	0.306	0.034	0.975	0.065	0.251	0.916	0.96
Compound_111	FC1(F)C(F)(F)C(F)(F)C(F)(F)C(C(C(C1(F)F)(F)F)(F)F)(F)F	0.969	0.197	0.726	0.624	0.512	0.064	0.996	0.629	0.559	0.999	0.506
Compound_112	FC1(F)C(F)(F)C(F)(F)C(C(C(C1(F)F)(F)F)(F)F)(F)F	0.96	0.206	0.726	0.624	0.453	0.05	0.989	0.629	0.633	0.999	0.559
Compound_113	COCN(c1nc(nc(n1)N(COC)COC)N(COC)COC)C=O	0.688	0.454	0.213	0.335	0.143	0.246	0.003	0.561	0.759	0.342	0.452
Compound_114	COCN(c1nc(nc(n1)N(CO)CO)N(COC)COC)COC	0.652	0.395	0.107	0.324	0.133	0.078	0.003	0.817	0.713	0.129	0.436
Compound_115	COCN(c1nc(nc(n1)N(C=O)CO)N(COC)COC)COC	0.686	0.462	0.06	0.317	0.146	0.269	0.004	0.348	0.701	0.053	0.397
Compound_116	COCN(c1nc(nc(n1)NC=O)N(COC)COC)COC	0.505	0.439	0.214	0.368	0.127	0.137	0.001	0.604	0.761	0.194	0.467
Compound_117	COCNc1nc(N)nc(n1)N(COC)COC	0.445	0.378	0.197	0.358	0.128	0.051	0.0	0.126	0.757	0.007	0.47
Compound_118	COCN(c1nc(N)nc(n1)N(COC)COC)CO	0.474	0.392	0.081	0.358	0.113	0.054	0.003	0.566	0.704	0.012	0.443
Compound_119	COCN(c1nc(N)nc(n1)N(COC)COC)C=O	0.519	0.421	0.184	0.362	0.125	0.186	0.002	0.204	0.751	0.028	0.446
Compound_120	COCN(c1nc(nc(n1)N(CO)CO)N(COC)COC)CO	0.626	0.395	0.107	0.313	0.133	0.078	0.003	0.796	0.713	0.129	0.436
Compound_121	COCNc1nc(nc(n1)N(C=O)CO)N(COC)COC	0.543	0.437	0.086	0.36	0.149	0.233	0.003	0.313	0.693	0.036	0.493
Compound_122	COCNc1nc(nc(n1)N(C=O)C=O)N(COC)COC	0.543	0.438	0.244	0.373	0.183	0.249	0.001	0.254	0.751	0.108	0.489
Compound_123	COCN(c1nc(N)nc(n1)N)COC	0.475	0.343	0.167	0.358	0.063	0.027	0.0	0.08	0.765	0.016	0.424
Compound_124	COCN(c1nc(NCO)nc(n1)N)COC	0.392	0.362	0.101	0.356	0.129	0.058	0.001	0.124	0.696	0.001	0.285
Compound_125	COCN(c1nc(NC=O)nc(n1)N)COC	0.402	0.367	0.185	0.375	0.106	0.122	0.0	0.113	0.753	0.003	0.476
Compound_126	COCN(c1nc(NC=O)nc(n1)N(CO)CO)COC	0.464	0.408	0.097	0.342	0.129	0.15	0.002	0.834	0.703	0.016	0.431
Compound_127	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCSCC1(COP(=O)(OC1)O)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.787	0.347	0.099	0.54	0.854	0.353	0.896	0.09	0.279	0.734	0.297
Compound_128	C=CC1(O)CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.112	0.733	0.963	0.345	0.532	0.544	0.024	0.061	0.317	0.011	0.259
Compound_129	Oc1cc2OC(c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)O	0.144	0.795	0.157	0.577	0.86	0.457	0.07	0.253	0.307	0.204	0.53
Compound_130	OC(=O)Cc1ccccc1	0.029	0.067	0.135	0.229	0.059	0.031	0.995	0.017	0.26	0.006	0.031
Compound_131	CCCCCc1cc(O)c2c(c1)OC(C1C2CC(=CC1)C(=O)O)(C)C	0.604	0.576	0.086	0.427	0.869	0.697	0.787	0.867	0.553	0.993	0.711
Compound_132	COc1cc(cc(c1O)OC)C1C2C(=O)OCC2Cc2c1cc1OCOc1c2	0.907	0.869	0.809	0.638	0.975	0.751	0.993	0.105	0.948	0.29	0.943
Compound_133	CCCCCC(C=CC=O)O	0.944	0.031	0.245	0.593	0.493	0.648	0.947	0.933	0.582	0.867	0.349
Compound_134	COc1ccc2c(c1)c1CCNCc1[nH]2	0.305	0.493	0.787	0.385	0.47	0.696	0.0	0.03	0.38	0.031	0.5
Compound_135	Oc1oc2c(n1)cc(c(c2)O)Cl	0.388	0.433	0.843	0.5	0.704	0.645	0.31	0.958	0.922	0.653	0.646
Compound_136	CCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1	0.607	0.669	0.957	0.663	0.879	0.508	0.244	0.68	0.866	0.152	0.91
Compound_137	OC1CCCc2c1c(=N)c1c([nH]2)cccc1	0.684	0.649	0.917	0.449	0.66	0.648	0.756	0.332	0.383	0.009	0.513
Compound_138	CCCCN=C(NS(=O)(=O)c1ccc(cc1)CO)O	0.032	0.288	0.04	0.142	0.122	0.247	0.009	0.007	0.085	0.007	0.114
Compound_139	OC(=O)C1OC(NNC(=O)c2ccncc2)C(C(C1O)O)O	0.248	0.622	0.056	0.411	0.055	0.536	0.058	0.034	0.404	0.164	0.202
Compound_140	COc1ccc2c(c1)c(CC(=NCCc1ccccc1)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.262	0.652	0.892	0.373	0.934	0.959	0.997	0.066	0.355	0.299	0.268
Compound_141	[O-]C(=O)c1ccc(cc1)N	0.668	0.242	0.942	0.468	0.031	0.463	0.978	0.64	0.763	0.178	0.667
Compound_142	OC(=O)CN=C(C(N=C(CCC(C(=O)O)N)O)CSCc1ccc(cc1)N(=O)=O)O	0.35	0.24	0.012	0.317	0.78	0.229	0.044	0.025	0.12	0.471	0.156
Compound_143	ONc1ccc2c(c1)Cc1c2cccc1	0.911	0.782	0.962	0.825	0.66	0.984	0.983	0.999	0.809	0.998	0.726
Compound_144	CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)O	0.815	0.658	0.493	0.563	0.649	0.98	0.963	0.577	0.567	0.995	0.795
Compound_145	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.975	1.0	0.009	0.899	0.798	0.865	0.02	0.119	0.044	0.418	0.065
Compound_146	C1OC1C1CCC2C(C1)O2	0.962	0.283	0.073	0.521	0.914	0.148	0.985	0.708	0.835	0.944	0.867
Compound_147	CC(=Nc1cccc(c1C)C)O	0.22	0.471	0.231	0.306	0.194	0.054	0.986	0.014	0.572	0.515	0.277
Compound_148	N=C1NC(=N)N(C(N1)(C)C)c1ccc(cc1)Cl	0.387	0.475	0.013	0.33	0.383	0.924	0.334	0.214	0.314	0.012	0.08
Compound_149	OCc1c2ccccc2c(c2c1c1ccccc1cc2)C	0.59	0.501	0.854	0.573	0.871	0.91	0.66	0.839	0.76	0.86	0.889
Compound_150	OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3	0.59	0.501	0.854	0.573	0.871	0.91	0.66	0.839	0.76	0.86	0.889
Compound_151	CNC(Cc1ccccc1O)C	0.028	0.162	0.412	0.308	0.016	0.058	0.002	0.217	0.23	0.031	0.043
Compound_152	O=N(=O)c1cc2ccc3c4c2c(c1)ccc4ccc3	0.996	0.648	0.99	0.589	0.958	0.902	1.0	0.969	0.853	1.0	0.967
Compound_153	C=CC1CO1	0.94	0.177	0.594	0.663	0.529	0.091	0.995	0.995	0.902	0.998	0.939
Compound_154	CC(=Nc1ccc2c(c1)Cc1c2c(O)ccc1)O	0.505	0.822	0.465	0.584	0.917	0.878	0.946	0.854	0.511	0.982	0.726
Compound_155	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.97	0.991	0.009	0.489	0.991	0.99	0.02	0.286	0.049	0.998	0.918
Compound_156	Cc1ccc(c(c1)N=C(O)C)C	0.203	0.471	0.371	0.3	0.176	0.119	0.986	0.01	0.667	0.515	0.277
Compound_157	CN(CCCN1c2cc(Cl)ccc2Sc2c1ccc(c2)O)C	0.088	0.439	0.164	0.28	0.86	0.715	0.06	0.847	0.458	0.086	0.953
Compound_158	CC(=Nc1ccc(cc1)c1ccc(cc1)N)O	0.442	0.766	0.42	0.502	0.456	0.913	0.995	0.733	0.785	0.599	0.748
Compound_159	COc1ccc2c(c1)c(=N)c1c([nH]2)cc(cc1)Cl	0.714	0.785	0.965	0.565	0.886	0.902	0.78	0.25	0.912	0.926	0.895
Compound_160	C[C@@H]1CC[C@H]([C@@H](C1)O)C(O)(C)C	0.917	0.422	0.051	0.46	0.117	0.029	0.856	0.116	0.399	0.903	0.391
Compound_161	OCc1ccc(cc1N(=O)=O)N(=O)=O	0.749	0.233	0.456	0.545	0.124	0.127	0.891	0.414	0.623	0.199	0.865
Compound_162	Oc1ccc(c(c1)C)n1c(C)nc2c(c1=O)cccc2	0.629	0.685	0.807	0.544	0.911	0.746	0.679	0.857	0.746	0.063	0.057
Compound_163	OCN=C(Oc1cccc2c1cccc2)O	0.595	0.626	0.945	0.424	0.218	0.397	0.739	0.45	0.728	0.21	0.338
Compound_164	CN=C(Oc1ccc(c2c1cccc2)O)O	0.686	0.77	0.924	0.498	0.611	0.297	0.62	0.413	0.765	0.631	0.414
Compound_165	CN=C(Oc1cccc2c1cccc2O)O	0.692	0.77	0.924	0.498	0.4	0.283	0.62	0.413	0.768	0.631	0.414
Compound_166	COc1ccccc1OS(=O)(=O)O	0.83	0.326	0.215	0.235	0.148	0.265	0.986	0.014	0.358	0.906	0.18
Compound_167	ClC1CO1	0.9	0.161	0.403	0.615	0.111	0.077	0.976	0.992	0.929	0.997	0.958
Compound_168	CCCCCN(N=O)C	0.253	0.099	0.164	0.509	0.014	0.22	0.006	0.969	0.783	0.476	0.631
Compound_169	OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2	0.414	0.642	0.668	0.559	0.938	0.927	0.636	0.743	0.571	0.924	0.978
Compound_170	OC(=N)OC=C	0.728	0.156	0.058	0.298	0.112	0.103	0.289	0.019	0.717	0.148	0.792
Compound_171	O=NN1CCCC1c1cccnc1	0.06	0.437	0.084	0.463	0.029	0.589	0.0	0.065	0.481	0.017	0.292
Compound_172	CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)OS(=O)(=O)O	0.603	0.579	0.791	0.377	0.638	0.854	0.946	0.324	0.388	0.884	0.559
Compound_173	CNCCCN1c2ccccc2Sc2c1cccc2	0.044	0.548	0.246	0.236	0.884	0.073	0.06	0.011	0.162	0.005	0.205
Compound_174	CCCOc1ccc(cc1)O	0.785	0.167	0.768	0.703	0.678	0.559	0.925	0.658	0.848	0.069	0.493
Compound_175	CCOc1ccc(cc1)N(C(=O)C)O	0.566	0.475	0.292	0.413	0.71	0.917	0.212	0.08	0.322	0.121	0.649
Compound_176	OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3	0.661	0.537	0.858	0.571	0.942	0.945	0.948	0.636	0.728	0.864	0.953
Compound_177	CC(=NNc1nncc2c1cccc2)O	0.235	0.724	0.668	0.304	0.079	0.472	0.001	0.22	0.705	0.088	0.402
Compound_178	O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C	0.053	0.659	0.026	0.142	0.072	0.098	0.001	0.008	0.337	0.142	0.374
Compound_179	COc1cc(N)c(cc1C(=NCCNCC)O)Cl	0.231	0.473	0.523	0.309	0.227	0.32	0.006	0.007	0.461	0.006	0.07
Compound_180	CCc1ccccc1N=C(O)C	0.208	0.485	0.222	0.327	0.277	0.202	0.99	0.013	0.541	0.305	0.32
Compound_181	c1cc2ccc3c4c2c(c1)ccc4cc1c3C=CC2C1O2	0.704	0.659	0.944	0.639	0.963	0.93	0.933	0.976	0.655	0.998	0.937
Compound_182	c1cc2ccc3c4c2c(c1)ccc4cc1c3C2OC2C=C1	0.612	0.659	0.932	0.683	0.963	0.93	0.933	0.977	0.655	0.998	0.937
Compound_183	c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3	0.222	0.663	0.967	0.665	0.971	0.943	0.98	0.96	0.595	0.999	0.871
Compound_184	OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2	0.546	0.683	0.869	0.499	0.987	0.892	0.651	0.338	0.511	0.844	0.813
Compound_185	Oc1ccc2c(c1O)cc1c3c2ccc2c3c(cc1)ccc2	0.958	0.696	0.964	0.699	0.991	0.896	0.729	0.969	0.785	0.993	0.974
Compound_186	Oc1ccc2c(c1)c1c(cc2)c(C)c2c(c1C)cccc2	0.872	0.794	0.931	0.617	0.991	0.985	0.654	0.964	0.824	0.972	0.875
Compound_187	OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1cccc2	0.437	0.646	0.64	0.563	0.833	0.855	0.171	0.818	0.589	0.969	0.936
Compound_188	N=c1ccc2c([nH]1)n1cccc(c1n2)C	0.338	0.804	0.114	0.388	0.171	0.72	0.002	0.201	0.869	0.238	0.303
Compound_189	OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1	0.73	0.524	0.422	0.357	0.916	0.798	0.982	0.926	0.27	0.684	0.321
Compound_190	Oc1c[nH]c2c1cccc2	0.505	0.6	0.818	0.494	0.4	0.606	0.013	0.829	0.9	0.893	0.948
Compound_191	Oc1ccc2c(c1O)ccc1c2c(C)c2ccccc2c1C	0.876	0.698	0.934	0.609	0.988	0.88	0.185	0.995	0.788	0.994	0.918
Compound_192	OCc1c2ccc3c(c2nc2c1cccc2)cccc3	0.603	0.538	0.87	0.517	0.923	0.793	0.861	0.699	0.552	0.279	0.966
Compound_193	CN1CCCCC1CCc1ccccc1NC(=O)c1ccc(cc1)O	0.667	0.556	0.287	0.333	0.621	0.959	0.026	0.064	0.628	0.083	0.067
Compound_194	ClCCN(C(=NCCS(=O)(=O)N(C)C)O)N=O	0.163	0.238	0.035	0.413	0.167	0.305	0.053	0.823	0.386	0.572	0.5
Compound_195	COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1	0.604	0.597	0.355	0.287	0.301	0.965	0.131	0.064	0.572	0.007	0.056
Compound_196	CCOC(=O)C1=C(C)NC(=C(C1c1cccc2c1OCO2)C(=O)OC)C	0.707	0.749	0.989	0.653	0.319	0.595	0.735	0.103	0.586	0.151	0.978
Compound_197	COC1=CC(=O)OC1C(c1ccccc1Cl)O	0.658	0.416	0.749	0.644	0.658	0.379	0.195	0.86	0.687	0.89	0.346
Compound_198	CNCCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.057	0.275	0.556	0.334	0.786	0.623	0.343	0.136	0.811	0.015	0.701
Compound_199	Clc1ccc2c(c1)C(=NC(C(=N2)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1Cl	0.565	0.712	0.503	0.416	0.75	0.638	0.173	0.044	0.349	0.819	0.759
Compound_200	CCOC(=O)c1c(C)nc(c(c1c1cccc(c1Cl)Cl)C(=O)OC)C	0.55	0.589	0.97	0.687	0.574	0.601	0.768	0.456	0.379	0.37	0.828
Compound_201	C=CCSS(=O)CC=C	0.767	0.121	0.496	0.68	0.214	0.048	0.98	1.0	0.342	1.0	0.621
Compound_202	ONc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.692	0.189	0.791	0.667	0.512	0.639	0.343	0.401	0.402	0.025	0.428
Compound_203	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C)C	0.964	1.0	0.03	0.805	0.95	0.878	0.026	0.808	0.059	0.861	0.036
Compound_204	O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2	0.529	0.721	0.974	0.48	0.553	0.702	0.706	0.497	0.462	0.011	0.081
Compound_205	OC(=Nc1n[nH]nn1)c1cc(Oc2ccccc2)c2n(c1=O)cccc2	0.566	0.603	0.117	0.35	0.235	0.683	0.036	0.003	0.413	0.097	0.492
Compound_206	COc1ccc(cc1OC)CCN=C(CNc1cccc(c1)C(=NC)O)O	0.452	0.598	0.711	0.332	0.301	0.475	0.002	0.004	0.193	0.081	0.093
Compound_207	CCN[C@H](Cc1cccc(c1)C(F)(F)F)C	0.049	0.263	0.105	0.308	0.03	0.098	0.027	0.02	0.058	0.4	0.082
Compound_208	CNP(=O)(N(C)C)N(C)C	0.52	0.057	0.126	0.345	0.293	0.071	0.004	0.525	0.711	0.648	0.391
Compound_209	ONc1ccc2c(c1)cccc2	0.985	0.778	0.981	0.649	0.513	0.96	0.998	0.98	0.91	0.998	0.709
Compound_210	C=CCc1ccc(c(c1)O)O	0.932	0.269	0.845	0.686	0.781	0.113	0.979	0.999	0.101	0.897	0.355
Compound_211	Oc1ccc(cc1)c1nc2c(N)[nH]c(=N)[nH]c2nc1=N	0.512	0.616	0.983	0.608	0.232	0.699	0.07	0.736	0.692	0.138	0.622
Compound_212	Cc1cc(n[nH]c1=NCCN1CCOCC1)c1ccc(cc1)O	0.513	0.586	0.922	0.469	0.5	0.855	0.002	0.411	0.279	0.014	0.123
Compound_213	O=C(c1ccncc1)NN=C(O)C	0.044	0.24	0.656	0.29	0.034	0.142	0.003	0.015	0.408	0.006	0.131
Compound_214	CCCc1ccc2c(n1)cccc2	0.555	0.536	0.708	0.511	0.5	0.412	0.528	0.48	0.949	0.158	0.803
Compound_215	Oc1cc(C(=O)C)c(cc1O)O	0.979	0.186	0.849	0.591	0.699	0.588	0.447	0.841	0.511	0.897	0.11
Compound_216	Cc1c2ccc3c(c2nc2c1cccc2)cccc3	0.892	0.563	0.959	0.579	0.908	0.548	0.965	0.954	0.593	0.926	0.905
Compound_217	CC(=Nc1ccc(cc1)Oc1ccccc1)O	0.488	0.745	0.18	0.295	0.916	0.958	0.988	0.022	0.726	0.894	0.405
Compound_218	ONc1ccc(cc1)c1ccccc1	0.985	0.734	0.965	0.838	0.606	0.993	0.999	0.984	0.901	0.977	0.631
Compound_219	Nc1ccc(cc1)C(=O)Nc1ccccn1	0.382	0.744	0.85	0.563	0.049	0.88	0.037	0.105	0.876	0.095	0.31
Compound_220	NCC(=Nc1c(C)cccc1C)O	0.083	0.41	0.011	0.236	0.059	0.033	0.014	0.0	0.415	0.001	0.103
Compound_221	CCCCCC(CC(=O)CCc1ccc(c(c1)O)OC)O	0.913	0.428	0.054	0.449	0.527	0.114	0.312	0.634	0.106	0.803	0.571
Compound_222	Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1	0.505	0.707	0.639	0.615	0.968	0.7	0.273	0.629	0.213	0.883	0.853
Compound_223	OC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O)O)O	0.56	0.683	0.108	0.545	0.303	0.246	0.831	0.537	0.1	0.304	0.74
Compound_224	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.955	1.0	0.031	0.817	0.865	0.95	0.009	0.703	0.079	0.974	0.087
Compound_225	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O	0.952	1.0	0.003	0.826	0.985	0.944	0.954	0.956	0.95	0.714	0.867
Compound_226	CCN=C(c1cccc(c1)C)O	0.199	0.278	0.326	0.4	0.019	0.105	0.012	0.003	0.692	0.052	0.041
Compound_227	CN1CCC(=CC1)c1ccc(cc1)O	0.325	0.466	0.13	0.285	0.178	0.812	0.002	0.545	0.418	0.034	0.06
Compound_228	CC(Oc1ccc(cc1)N=C(O)C)C	0.32	0.379	0.562	0.35	0.758	0.782	0.932	0.011	0.77	0.445	0.168
Compound_229	CC(c1cc(O)c(cc1O)C)C	0.731	0.099	0.83	0.607	0.41	0.085	0.345	0.862	0.656	0.975	0.5
Compound_230	CC(c1ccc(c(c1O)O)C)C	0.644	0.095	0.561	0.582	0.415	0.046	0.354	0.288	0.638	0.977	0.345
Compound_231	ClCC(=Nc1c(CC)cccc1CC)O	0.24	0.476	0.27	0.451	0.427	0.214	0.986	0.207	0.847	0.278	0.685
Compound_232	COc1ccc(cc1)c1oc2ccccc2c(=O)c1O	0.841	0.88	0.956	0.902	0.539	0.957	0.992	0.953	0.803	0.007	0.737
Compound_233	OC1CCCc2c1cc1ccc3c4c1c2ccc4ccc3	0.517	0.67	0.789	0.485	0.942	0.938	0.705	0.164	0.503	0.794	0.491
Compound_234	OC(=O)C(Cl)F	0.724	0.032	0.047	0.438	0.127	0.01	0.895	0.998	0.7	0.481	0.927
Compound_235	CCCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O	0.104	0.037	0.005	0.266	0.305	0.012	0.0	0.004	0.057	0.078	0.105
Compound_236	CC(Cc1ccccc1)NCc1ccccc1	0.017	0.376	0.354	0.288	0.038	0.738	0.573	0.023	0.476	0.052	0.085
Compound_237	Oc1cc(N(=O)=O)c2c3c1ccc1c3c(cc2)ccc1	0.979	0.776	0.906	0.551	0.997	0.861	0.991	0.969	0.62	0.998	0.978
Compound_238	OCc1ccc2c3c1ccc1c3c(cc2)ccc1	0.641	0.537	0.831	0.577	0.861	0.897	0.948	0.438	0.746	0.864	0.953
Compound_239	Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)N(=O)=O	0.952	0.768	0.97	0.592	0.994	0.975	0.992	0.989	0.651	0.999	0.971
Compound_240	ONc1ccc2c(n1)n1cccc(c1n2)C	0.358	0.669	0.318	0.478	0.464	0.665	0.02	0.27	0.763	0.351	0.394
Compound_241	Oc1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O	0.952	0.768	0.97	0.592	0.994	0.975	0.992	0.989	0.651	0.999	0.971
Compound_242	ONc1nc2c(n1C)ccc1c2cccn1	0.449	0.683	0.9	0.46	0.445	0.126	0.094	0.781	0.844	0.536	0.541
Compound_243	BrCC=O	0.858	0.122	0.407	0.6	0.483	0.41	0.968	1.0	0.797	0.997	0.968
Compound_244	CCSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O	0.097	0.059	0.012	0.21	0.305	0.012	0.0	0.003	0.076	0.049	0.123
Compound_245	NC(=N)N1CC(O)c2c(C1)cccc2	0.032	0.438	0.129	0.379	0.004	0.239	0.001	0.022	0.156	0.039	0.062
Compound_246	CCCCCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1	0.612	0.634	0.933	0.653	0.87	0.828	0.318	0.968	0.836	0.237	0.841
Compound_247	O=N(=O)c1ccc2c3c1ccc1c3c(C3C2O3)ccc1	0.505	0.745	0.979	0.616	0.973	0.923	0.995	0.986	0.521	0.999	0.879
Compound_248	Nc1cc2ccc3c4c2c(c1)ccc4ccc3	0.956	0.838	0.991	0.684	0.931	0.937	1.0	0.952	0.927	0.999	0.96
Compound_249	CCCNCC(COc1ccc(cc1C(=O)CCc1ccccc1)O)O	0.097	0.564	0.012	0.101	0.491	0.261	0.23	0.065	0.337	0.507	0.125
Compound_250	OC(=N)OC1CO1	0.432	0.255	0.014	0.25	0.155	0.157	0.098	0.011	0.839	0.196	0.735
Compound_251	CN(CCCN1c2ccccc2CCc2c1ccc(c2)O)C	0.109	0.674	0.075	0.242	0.933	0.66	0.496	0.179	0.215	0.357	0.432
Compound_252	c1ccc2c(c1)C1OC1C=C2	0.636	0.464	0.814	0.649	0.348	0.381	0.919	0.911	0.577	0.998	0.85
Compound_253	CN=NO	0.772	0.175	0.369	0.414	0.447	0.125	0.086	0.439	0.814	0.91	0.645
Compound_254	Nc1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O	0.99	0.655	0.995	0.566	0.927	0.908	1.0	0.993	0.753	0.999	0.895
Compound_255	COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2	0.499	0.797	0.999	0.611	0.788	0.717	0.995	0.606	0.353	0.247	0.994
Compound_256	OC(=O)[C@H]1O[C@@H](Oc2cccc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O	0.227	0.634	0.121	0.474	0.448	0.178	0.662	0.707	0.305	0.504	0.436
Compound_257	CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C	0.023	0.075	0.005	0.181	0.065	0.027	0.064	0.023	0.058	0.061	0.045
Compound_258	ClCc1c(C)c(=O)n2n1c(C)c(c2=O)C	0.436	0.494	0.044	0.513	0.376	0.597	0.991	0.79	0.536	0.87	0.854
Compound_259	ONc1ccc2c3c1ccc1c3c(cc2)ccc1	0.985	0.778	0.959	0.635	0.955	0.979	1.0	0.861	0.779	0.998	0.709
Compound_260	O=c1ccc2c(c1)oc1c(n2)ccc(c1)OCc1ccccc1	0.66	0.784	0.939	0.681	0.856	0.862	0.968	0.814	0.819	0.492	0.91
Compound_261	ONc1nc2c(n1C)ccc1c2nc(C)cn1	0.367	0.691	0.515	0.39	0.511	0.186	0.023	0.33	0.511	0.453	0.523
Compound_262	ONc1cc2c(c3c1cccc3)ccc1c2cccc1	0.985	0.778	0.959	0.586	0.955	0.979	1.0	0.936	0.758	0.998	0.709
Compound_263	ON(c1ccccc1)C(=O)C	0.936	0.328	0.194	0.369	0.286	0.778	0.954	0.017	0.303	0.933	0.682
Compound_264	OC1c2cc3ccccc3c3c2c2c1cccc2cc3	0.568	0.839	0.796	0.607	0.943	0.942	0.797	0.57	0.793	0.975	0.946
Compound_265	CNCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl	0.648	0.704	0.13	0.497	0.548	0.882	0.936	0.073	0.922	0.036	0.359
Compound_266	CN(N=O)CO	0.42	0.081	0.083	0.408	0.17	0.125	0.02	0.546	0.466	0.012	0.409
Compound_267	CC(c1ccc2c3c1ccc1c3c(cc2)ccc1)O	0.334	0.689	0.713	0.477	0.829	0.828	0.743	0.056	0.702	0.981	0.909
Compound_268	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1O)Cl	0.915	0.569	0.704	0.705	0.79	0.721	0.975	0.972	0.922	0.813	0.977
Compound_269	COc1ccc2c(c1)oc1c(n2)ccc(=O)c1	0.582	0.772	0.95	0.669	0.684	0.779	0.639	0.269	0.986	0.135	0.851
Compound_270	Nc1cc2cccc3c2c2c1cccc2cc3	0.952	0.838	0.992	0.671	0.934	0.911	1.0	0.96	0.811	0.999	0.96
Compound_271	CCN(C(=O)SC)CC	0.101	0.093	0.19	0.516	0.018	0.042	0.087	0.854	0.159	0.912	0.447
Compound_272	NCCc1ccc(c(c1)OS(=O)(=O)O)O	0.231	0.37	0.013	0.259	0.224	0.341	0.018	0.018	0.08	0.003	0.409
Compound_273	Oc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)C1=NN=C(CC1C)O	0.567	0.679	0.086	0.423	0.81	0.771	0.843	0.636	0.451	0.004	0.345
Compound_274	NCCCC(Nc1ccnc2c1ccc(c2)Cl)C	0.091	0.443	0.53	0.305	0.567	0.18	0.003	0.08	0.415	0.011	0.171
Compound_275	Oc1c(O)c2ccccc2c2c1cccc2	0.955	0.696	0.961	0.655	0.939	0.818	0.729	0.976	0.848	0.993	0.974
Compound_276	CC1OC1c1ccccc1	0.191	0.267	0.848	0.524	0.227	0.246	0.975	0.743	0.401	0.992	0.44
Compound_277	OCc1cc(=O)n(n1C)c1ccccc1	0.353	0.389	0.014	0.238	0.113	0.44	0.373	0.049	0.397	0.001	0.122
Compound_278	Clc1ccc2c(c1)C(=NC(c1n2c(C)nc1)O)c1ccccc1F	0.552	0.672	0.659	0.581	0.662	0.82	0.164	0.202	0.697	0.855	0.444
Compound_279	COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)O)C(=O)OC)OCO2	0.577	0.787	0.994	0.589	0.923	0.559	0.991	0.942	0.305	0.274	0.984
Compound_280	O=C1Oc2ccccc2C2C1O2	0.144	0.574	0.848	0.615	0.335	0.027	0.334	0.88	0.245	0.614	0.381
Compound_281	C[C@H](c1ccc(cc1)c1sccc1C)C(=O)O	0.179	0.625	0.167	0.334	0.221	0.421	0.931	0.068	0.328	0.046	0.038
Compound_282	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	0.672	0.915	0.042	0.113	0.806	0.814	0.021	0.819	0.047	0.992	0.087
Compound_283	OC(=O)[C@H]1O[C@@H](OC2=C3CCC4C([C@]3(CCC2=O)C)CC[C@]2(C4CCC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.677	0.99	0.005	0.502	0.668	0.832	0.584	0.222	0.109	0.472	0.181
Compound_284	Clc1ccc2c(c1)C(=NC(c1n2c(C)nn1)O)c1ccccc1Cl	0.722	0.739	0.688	0.586	0.544	0.844	0.544	0.207	0.878	0.657	0.437
Compound_285	CC(=Nc1ccc2c(n1)n1cccc(c1n2)C)O	0.296	0.727	0.014	0.263	0.406	0.635	0.018	0.011	0.61	0.196	0.141
Compound_286	OC1N=C(c2c(N(C1=O)C)ccc(c2)N(=O)=O)c1ccccc1F	0.824	0.726	0.842	0.727	0.15	0.813	0.813	0.324	0.657	0.987	0.337
Compound_287	Oc1cc2cc(oc2c(c1)Br)C1CCNCC1	0.108	0.406	0.88	0.315	0.685	0.643	0.09	0.22	0.278	0.132	0.44
Compound_288	N#Cc1cc(O)ccc1OCC(CNC(C)(C)C)O	0.052	0.367	0.037	0.229	0.377	0.061	0.002	0.012	0.354	0.004	0.09
Compound_289	CCOc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.885	0.638	0.944	0.703	0.652	0.329	0.331	0.788	0.359	0.919	0.853
Compound_290	OCC1CCC(CC1)N=C(NS(=O)(=O)c1ccc(cc1)CCN=C(N1CC(=C(C1=O)CC)C)O)O	0.236	0.549	0.001	0.18	0.102	0.678	0.486	0.131	0.301	0.013	0.183
Compound_291	Fc1ccc2c(c1)n(C)cc(c2=O)S(=O)(=O)C	0.677	0.692	0.786	0.52	0.291	0.123	0.385	0.164	0.526	0.036	0.441
Compound_292	O=C(C(c1cccc(c1)C(=O)c1ccccc1)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.332	0.688	0.016	0.423	0.295	0.698	0.67	0.193	0.205	0.037	0.309
Compound_293	OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1	0.716	0.524	0.665	0.361	0.843	0.743	0.982	0.469	0.193	0.684	0.321
Compound_294	CCOP(=O)(Cc1ccc(cc1)C(=Nc1ccc(cc1C#N)Br)O)OCC	0.637	0.688	0.503	0.383	0.702	0.652	0.901	0.036	0.519	0.939	0.69
Compound_295	CCC1(C(=NC(=O)N(C1=O)C)O)c1ccc(cc1)O	0.119	0.539	0.19	0.426	0.429	0.744	0.037	0.366	0.384	0.002	0.181
Compound_296	OC(=O)[C@H]1OC(OC(=O)C(Oc2ccc(cc2)Cl)(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.231	0.546	0.057	0.427	0.256	0.274	0.057	0.06	0.115	0.045	0.387
Compound_297	CCCN(CCc1ccc(c2c1CC(=N2)O)O)CCC	0.133	0.507	0.105	0.256	0.44	0.14	0.077	0.015	0.373	0.472	0.203
Compound_298	CN(CCCN1c2cc(Cl)ccc2CCc2c1cccc2O)C	0.159	0.563	0.286	0.289	0.96	0.59	0.902	0.767	0.315	0.405	0.926
Compound_299	CCCC(C(=O)O)CC(O)C	0.486	0.04	0.014	0.18	0.067	0.024	0.85	0.377	0.186	0.137	0.042
Compound_300	CCCC(C(=O)O)CCCO	0.48	0.091	0.031	0.215	0.084	0.01	0.917	0.192	0.16	0.257	0.085
Compound_301	OC(=O)[C@H]1OC(Oc2ccc(cc2)C2(N=C(N=C2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.387	0.583	0.046	0.397	0.213	0.529	0.433	0.072	0.124	0.149	0.522
Compound_302	Clc1ccc2c(c1)C(=NC(C(=O)N2CC(F)(F)F)O)c1ccccc1F	0.864	0.608	0.881	0.78	0.804	0.857	0.88	0.664	0.538	0.645	0.688
Compound_303	ICCCc1ccccc1	0.719	0.206	0.513	0.676	0.209	0.229	0.999	0.947	0.641	0.99	0.549
Compound_304	ONc1c(C)cccc1C	0.836	0.37	0.627	0.418	0.114	0.556	0.974	0.883	0.873	0.887	0.466
Compound_305	Oc1ccc(cc1O)c1oc2ccccc2c(=O)c1O	0.738	0.886	0.977	0.875	0.789	0.464	0.897	0.973	0.185	0.011	0.812
Compound_306	CCOC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OC)C	0.612	0.791	0.969	0.756	0.411	0.592	0.589	0.633	0.363	0.11	0.893
Compound_307	Oc1c(O)c2ccccc2c2c1c(C)c1ccccc1c2C	0.894	0.698	0.936	0.603	0.984	0.872	0.168	0.996	0.796	0.994	0.918
Compound_308	OCc1cc2ccc3c4c2c(c1)ccc4ccc3	0.695	0.537	0.956	0.587	0.861	0.897	0.948	0.761	0.607	0.864	0.953
Compound_309	c1cnc2c(c1)C1OC1C=C2	0.457	0.573	0.801	0.514	0.119	0.499	0.008	0.712	0.682	0.967	0.881
Compound_310	CC(=O)ONc1ccc2c(c1)Cc1c2cccc1	0.457	0.698	0.924	0.814	0.699	0.95	0.998	0.995	0.91	0.991	0.834
Compound_311	CCN=NO	0.565	0.144	0.187	0.431	0.032	0.057	0.053	0.063	0.717	0.806	0.604
Compound_312	OCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3	0.661	0.537	0.858	0.586	0.942	0.945	0.948	0.636	0.721	0.864	0.953
Compound_313	N1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2	0.034	0.393	0.066	0.155	0.877	0.083	0.04	0.168	0.051	0.006	0.046
Compound_314	Oc1c2Oc2c2c(c1O)cc1c3c2ccc2c3c(cc1)ccc2	0.951	0.686	0.949	0.562	0.994	0.747	0.779	0.838	0.806	0.956	0.835
Compound_315	N[C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.283	0.526	0.008	0.65	0.58	0.573	0.063	0.189	0.152	0.062	0.307
Compound_316	O=C1CCC(O1)Cc1ccc(c(c1)O)O	0.845	0.219	0.111	0.607	0.895	0.086	0.858	0.699	0.149	0.954	0.189
Compound_317	OC1C=CC(=CC1O)C1(N=C(N=C1O)O)c1ccccc1	0.641	0.543	0.207	0.391	0.022	0.319	0.63	0.443	0.537	0.017	0.576
Compound_318	ONc1ccc(cc1)c1ccc(cc1)N	0.973	0.763	0.983	0.87	0.569	0.992	0.998	0.996	0.912	0.921	0.64
Compound_319	c1ccc2c(c1)Cc1ccccc1[C@@H]1N2CCNC1	0.165	0.439	0.007	0.24	0.416	0.444	0.058	0.036	0.377	0.01	0.12
Compound_320	c1ccc2c(c1)Cc1ccccc1[C@H]1N2CCNC1	0.165	0.439	0.007	0.24	0.416	0.444	0.058	0.036	0.377	0.01	0.12
Compound_321	ONc1ccc(cc1)n1c2ccccc2c2c1cncc2	0.791	0.684	0.3	0.614	0.429	0.864	0.967	0.161	0.511	0.461	0.613
Compound_322	CN1CCN2[C@H](C1)c1ccccc1Cc1c2cccc1	0.199	0.738	0.082	0.051	0.493	0.444	0.009	0.012	0.501	0.013	0.115
Compound_323	CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C	0.258	0.399	0.01	0.36	0.077	0.708	0.002	0.027	0.253	0.011	0.121
Compound_324	ONC(COc1c(C)cccc1C)C	0.111	0.301	0.314	0.515	0.064	0.588	0.004	0.195	0.392	0.094	0.206
Compound_325	CN1CCN2[C@@H](C1)c1ccccc1Cc1c2cccc1	0.199	0.738	0.082	0.051	0.493	0.444	0.009	0.012	0.501	0.013	0.115
Compound_326	O=Cc1ccc(o1)COS(=O)(=O)O	0.303	0.302	0.113	0.3	0.018	0.345	0.935	0.744	0.19	0.015	0.281
Compound_327	ONc1nc2[nH]c3c(c2cc1C)cccc3	0.451	0.732	0.991	0.534	0.647	0.827	0.556	0.889	0.694	0.34	0.422
Compound_328	O=C(Cc1ccc(n1C)C(=O)c1ccc(cc1)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.497	0.67	0.002	0.446	0.252	0.556	0.131	0.038	0.283	0.014	0.659
Compound_329	CCN(C(=O)c1cccc(c1)CO)CC	0.064	0.341	0.366	0.502	0.001	0.54	0.028	0.161	0.155	0.003	0.05
Compound_330	Oc1ccc(cc1)CCN1CCC(CC1)N=c1[nH]c2c(n1Cc1ccc(cc1)F)cccc2	0.683	0.38	0.674	0.342	0.7	0.8	0.023	0.192	0.619	0.33	0.346
Compound_331	CCCCOc1ccc2c(c1)oc(=O)cc2	0.266	0.582	0.958	0.729	0.299	0.292	0.381	0.769	0.761	0.795	0.829
Compound_332	CC(N(C(C)C)CC[C@@](c1ccccn1)(c1ccccc1)C(=N)O)C	0.08	0.522	0.01	0.108	0.063	0.538	0.0	0.017	0.188	0.022	0.092
Compound_333	COCCc1ccc(cc1)OC[C@@H](CNC(C)C)O	0.007	0.334	0.014	0.154	0.078	0.09	0.005	0.021	0.058	0.002	0.007
Compound_334	Oc1ccc2c(c1)nc(n2CCCN1CCC(CC1)n1c(O)nc2c1ccc(c2)Cl)O	0.495	0.525	0.84	0.447	0.781	0.641	0.683	0.583	0.619	0.177	0.523
Compound_335	COc1cccc(c1)[C@H](NCCCc1ccccc1Cl)C	0.06	0.399	0.55	0.458	0.316	0.601	0.164	0.333	0.334	0.002	0.335
Compound_336	CN[C@H](Cc1ccc(cc1)O)C	0.035	0.153	0.204	0.309	0.047	0.263	0.001	0.061	0.288	0.032	0.042
Compound_337	Oc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1	0.597	0.589	0.308	0.274	0.707	0.967	0.049	0.07	0.791	0.007	0.053
Compound_338	OC(=O)Cc1c2cc(O)ccc2n(c1C)C(=O)c1ccc(cc1)Cl	0.146	0.577	0.669	0.313	0.941	0.874	0.994	0.02	0.33	0.461	0.666
Compound_339	OC1CCCc2c1c1ccc3c4c1c(c2)ccc4ccc3	0.449	0.67	0.896	0.479	0.942	0.938	0.705	0.163	0.503	0.794	0.491
Compound_340	CN1CCN(CC1)CCCN1c2ccccc2S(=O)c2c1cccc2	0.03	0.636	0.505	0.211	0.786	0.087	0.006	0.299	0.05	0.105	0.115
Compound_341	NCC(COc1cccc2c1cccc2)O	0.027	0.552	0.347	0.253	0.131	0.044	0.476	0.003	0.456	0.026	0.206
Compound_342	Oc1ccc2c(c1)c1CCNCc1[nH]2	0.38	0.465	0.525	0.292	0.673	0.686	0.0	0.057	0.294	0.103	0.464
Compound_343	OC1CCCC(=C1)C1(C)C(=NC(=O)N(C1=O)C)O	0.592	0.656	0.643	0.451	0.362	0.68	0.117	0.805	0.331	0.007	0.513
Compound_344	O=C1CCCC(=C1)C1(C)C(=NC(=O)N(C1=O)C)O	0.548	0.617	0.928	0.482	0.265	0.702	0.23	0.326	0.33	0.011	0.437
Compound_345	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C	0.882	0.92	0.225	0.587	0.85	0.881	0.037	0.54	0.07	0.995	0.374
Compound_346	CCC(=O)C1(CCNCC1)c1cccc(c1)O	0.116	0.443	0.073	0.314	0.127	0.111	0.0	0.103	0.092	0.005	0.206
Compound_347	Oc1ccc(cc1)N1C(=O)C(C(=O)N1c1ccccc1)CCS(=O)c1ccccc1	0.62	0.329	0.275	0.438	0.912	0.839	0.026	0.38	0.409	0.09	0.279
Compound_348	Oc1ccccc1c1cc(=O)c2c(o1)cccc2	0.874	0.854	0.975	0.848	0.751	0.955	0.983	0.987	0.511	0.093	0.912
Compound_349	CC(=Nc1ccc(c(c1)O)O)O	0.512	0.368	0.112	0.301	0.887	0.189	0.974	0.024	0.196	0.363	0.268
Compound_350	OC1CCC(CC1)(N1CCCCC1)c1ccccc1	0.182	0.351	0.218	0.18	0.048	0.75	0.001	0.016	0.123	0.036	0.169
Compound_351	Clc1ccc(nc1)N1C(OC(=O)N2CCN(=O)(CC2)C)c2c(C1=O)nccn2	0.494	0.646	0.027	0.495	0.336	0.574	0.024	0.795	0.391	0.439	0.454
Compound_352	CCNCCCN(C1Cc2c(C1)cccc2)c1ccccc1	0.114	0.504	0.089	0.221	0.354	0.605	0.019	0.134	0.223	0.832	0.361
Compound_353	C=CCOc1ccccc1OCC(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CNC(C)C	0.076	0.595	0.02	0.338	0.104	0.069	0.01	0.034	0.29	0.172	0.083
Compound_354	CN1CCN2C(C1)c1ccccc1Cc1c2ccc(c1)O	0.306	0.727	0.258	0.251	0.883	0.571	0.002	0.192	0.475	0.179	0.229
Compound_355	N=c1nc2[nH]c(=N)[nH]c(c2nc1c1ccc(cc1)OS(=O)(=O)O)N	0.496	0.566	0.856	0.413	0.284	0.671	0.137	0.366	0.373	0.009	0.584
Compound_356	CCOc1ccc2c(c1)oc(=O)c(c2)C#N	0.344	0.718	0.982	0.734	0.673	0.291	0.322	0.794	0.544	0.517	0.791
Compound_357	OCC(Cl)(Cl)F	0.88	0.051	0.115	0.608	0.033	0.173	0.834	0.471	0.429	0.653	0.98
Compound_358	Oc1ccc(c(c1)C)/N=N/c1ccc(c(c1)C)N	0.894	0.82	0.997	0.715	0.681	0.876	0.994	0.942	0.799	0.879	0.925
Compound_359	OCc1ccccc1/N=N/c1ccc(c(c1)C)N	0.861	0.777	0.981	0.575	0.162	0.861	0.948	0.583	0.61	0.185	0.885
Compound_360	OC1=NC(C(=N1)O)(c1ccccc1)c1ccc(c(c1)O)O	0.339	0.574	0.095	0.444	0.337	0.246	0.364	0.611	0.18	0.086	0.653
Compound_361	OC(Cl)Cl	0.878	0.09	0.135	0.573	0.598	0.36	0.871	0.872	0.543	0.907	0.962
Compound_362	CNC(CN1c2ccccc2Sc2c1cccc2)C	0.061	0.528	0.513	0.331	0.873	0.069	0.023	0.012	0.047	0.027	0.228
Compound_363	O=C1C=C2NCCC2=CC1=O	0.145	0.536	0.108	0.515	0.064	0.116	0.009	0.486	0.339	0.001	0.273
Compound_364	CCC(C(c1ccccc1)(c1ccccc1)CC(N)C)OC(=O)C	0.267	0.583	0.102	0.338	0.179	0.47	0.025	0.043	0.511	0.031	0.255
Compound_365	OC(=O)CN=C(c1cccc(c1)Oc1ccccc1)O	0.36	0.588	0.027	0.222	0.554	0.135	0.558	0.004	0.222	0.065	0.024
Compound_366	CCc1ccc(c2c1oc(c2)C(CNC(C)(C)C)O)O	0.17	0.549	0.071	0.219	0.041	0.556	0.401	0.056	0.102	0.013	0.304
Compound_367	CCC1(N=C(N=C1O)O)c1ccc(cc1)O	0.293	0.254	0.164	0.423	0.084	0.379	0.795	0.789	0.37	0.0	0.144
Compound_368	OCc1nnc2n1c1sc(cc1C(=NC2)c1ccccc1Cl)Br	0.779	0.727	0.754	0.726	0.477	0.852	0.881	0.322	0.917	0.084	0.439
Compound_369	COc1ccc(c(c1)OS(=O)(=O)O)C(=O)C	0.658	0.362	0.225	0.338	0.509	0.575	0.726	0.007	0.389	0.255	0.182
Compound_370	Brc1cc2c(s1)n1c(C)nnc1C(N=C2c1ccccc1Cl)O	0.768	0.604	0.695	0.546	0.475	0.853	0.926	0.155	0.924	0.538	0.358
Compound_371	O=NN(CCCC(O)C)C	0.107	0.119	0.027	0.463	0.017	0.173	0.007	0.457	0.112	0.012	0.303
Compound_372	Oc1ccc(cc1)C1COc2c(C1=O)ccc(c2)O	0.326	0.802	0.776	0.612	0.971	0.961	0.994	0.776	0.179	0.249	0.955
Compound_373	CC(=O)N(c1ncc(cc1C)c1ccccc1)O	0.438	0.656	0.591	0.581	0.052	0.691	0.001	0.235	0.534	0.042	0.587
Compound_374	CCn1nnc(n1)C1=CCCN(C1)C	0.263	0.614	0.056	0.223	0.065	0.234	0.006	0.098	0.654	0.11	0.126
Compound_375	CNCCc1c[nH]c2c1cc(C[C@H]1COC(=N1)O)cc2	0.369	0.512	0.332	0.266	0.348	0.637	0.057	0.014	0.249	0.014	0.155
Compound_376	ONc1ccc(cn1)c1ccccc1	0.719	0.789	0.982	0.791	0.07	0.758	0.002	0.803	0.534	0.271	0.359
Compound_377	CNC(Cc1cc(O)ccc1OC)C	0.101	0.163	0.582	0.391	0.047	0.028	0.002	0.04	0.212	0.055	0.145
Compound_378	OC1CCc2c(C1)c(=N)c1c([nH]2)cccc1	0.708	0.609	0.848	0.507	0.534	0.549	0.788	0.356	0.319	0.016	0.463
Compound_379	OC1CCCc2c1nc1ccccc1c2N	0.082	0.628	0.749	0.332	0.746	0.574	0.031	0.078	0.456	0.491	0.698
Compound_380	OS(=O)(=O)OCc1cc2ccc3c4c2c(c1)ccc4ccc3	0.716	0.524	0.384	0.353	0.843	0.743	0.982	0.831	0.271	0.684	0.321
Compound_381	CC(c1ccc2c3c1ccc1c3c(cc2)ccc1)OS(=O)(=O)O	0.578	0.555	0.607	0.391	0.816	0.702	0.923	0.317	0.316	0.892	0.306
Compound_382	CCC(C(=O)O)NC(C(=O)N1[C@@H](C[C@H]2[C@@H]1CCCC2)C(=O)O[C@@]1(O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O)C	0.334	0.684	0.027	0.335	0.104	0.232	0.011	0.286	0.404	0.85	0.476
Compound_383	BrC(=CC1C(C1(C)C)C(=O)O)Br	0.589	0.339	0.083	0.423	0.509	0.07	0.96	0.975	0.346	0.994	0.851
Compound_384	Oc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(c(c1)O)O	0.94	0.546	0.107	0.645	0.978	0.71	0.983	0.959	0.124	0.981	0.997
Compound_385	CC1CCC(C(C1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C(C)C	0.242	0.58	0.005	0.328	0.201	0.198	0.393	0.155	0.313	0.841	0.344
Compound_386	OC(=O)[C@H](c1ccc2c(c1)ccc(c2)OS(=O)(=O)O)C	0.052	0.542	0.053	0.314	0.552	0.665	0.951	0.411	0.331	0.844	0.395
Compound_387	CCCNC[C@@H](COc1ccccc1C(=O)CCc1ccccc1)O	0.024	0.554	0.015	0.071	0.132	0.139	0.151	0.032	0.385	0.174	0.09
Compound_388	C[C@@H](COc1c(C)cccc1C)N	0.036	0.161	0.49	0.416	0.017	0.152	0.007	0.149	0.588	0.041	0.125
Compound_389	COc1ccccc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O	0.084	0.575	0.464	0.187	0.875	0.659	0.95	0.008	0.36	0.486	0.564
Compound_390	Oc1ccc2c(c1O)c(C)c1c(c2C)c2ccccc2cc1	0.9	0.698	0.934	0.618	0.988	0.88	0.185	0.998	0.767	0.994	0.918
Compound_391	CCCCN(C(CCC)O)N=O	0.064	0.082	0.027	0.53	0.037	0.243	0.002	0.562	0.551	0.619	0.319
Compound_392	COc1cc(CCC(=O)O)ccc1OS(=O)(=O)O	0.367	0.307	0.202	0.249	0.218	0.362	0.925	0.015	0.126	0.429	0.224
Compound_393	N#CC(c1cccc(c1)Oc1ccc(cc1)O)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.869	0.621	0.703	0.675	0.995	0.733	0.654	0.778	0.369	0.148	0.508
Compound_394	O=NN1C(O)CCC1c1cccnc1	0.106	0.332	0.011	0.434	0.031	0.457	0.001	0.008	0.207	0.006	0.126
Compound_395	N#CC(c1cccc(c1)Oc1ccccc1O)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.872	0.517	0.59	0.68	0.974	0.369	0.513	0.819	0.217	0.431	0.511
Compound_396	COc1ccc(cc1CN[C@H]1C2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2)C(C)C	0.274	0.57	0.16	0.182	0.139	0.925	0.195	0.038	0.423	0.009	0.295
Compound_397	OCc1ccc(cc1)S(=O)(=O)NC(=NN1CC2C(C1)CCC2)O	0.061	0.298	0.003	0.1	0.185	0.442	0.004	0.001	0.09	0.007	0.232
Compound_398	NCCc1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.12	0.505	0.005	0.413	0.066	0.31	0.012	0.016	0.044	0.018	0.026
Compound_399	COc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.793	0.877	0.164	0.438	0.902	0.87	0.039	0.195	0.046	0.855	0.891
Compound_400	OC(=O)[C@@H]1O[C@@H](Oc2ccc3c(c2)C2(C)CCCCC[C@H](C3)[C@@H]2N)[C@@H]([C@H]([C@@H]1O)O)O	0.451	0.769	0.011	0.458	0.187	0.534	0.049	0.47	0.203	0.175	0.532
Compound_401	OCc1cc(ccc1O)C(CNCCCCCCOCCCC(c1ccccc1)O)O	0.054	0.543	0.018	0.167	0.195	0.622	0.088	0.029	0.108	0.69	0.087
Compound_402	C=CC(c1ccc(c(c1)OC)OC)O	0.544	0.292	0.479	0.516	0.343	0.054	0.631	0.847	0.383	0.856	0.276
Compound_403	O=C1CC[C@]2(C(=C1)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.966	1.0	0.018	0.701	0.938	0.963	0.004	0.97	0.059	0.974	0.087
Compound_404	CCN(CC#CCOC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)CC	0.207	0.429	0.083	0.117	0.096	0.587	0.003	0.02	0.255	0.019	0.087
Compound_405	CC(=Nc1ccc(cc1)C(=O)Nc1ccccn1)O	0.222	0.823	0.533	0.436	0.059	0.874	0.011	0.102	0.733	0.01	0.157
Compound_406	Oc1ccc(cc1)[C@@H]([C@@H](N1CCC(CC1)(O)c1ccccc1)C)O	0.038	0.54	0.119	0.305	0.41	0.298	0.0	0.012	0.154	0.004	0.262
Compound_407	Cc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)O	0.655	0.771	0.971	0.83	0.27	0.921	0.977	0.994	0.761	0.024	0.677
Compound_408	Oc1cccc(c1)c1cc(=O)c2c(o1)cccc2	0.87	0.868	0.982	0.893	0.826	0.942	0.969	0.981	0.52	0.203	0.932
Compound_409	Oc1ccc(cc1)c1cc(=O)c2c(o1)cccc2	0.936	0.868	0.982	0.903	0.906	0.996	0.991	0.981	0.956	0.203	0.932
Compound_410	COc1cc(ccc1OC)N=C(O)C	0.348	0.366	0.641	0.279	0.525	0.431	0.993	0.009	0.533	0.262	0.194
Compound_411	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2O)C)C	0.985	1.0	0.028	0.87	0.923	0.751	0.003	0.883	0.049	0.96	0.075
Compound_412	OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)CCC12C)O	0.926	1.0	0.004	0.954	0.738	0.906	0.002	0.044	0.042	0.017	0.056
Compound_413	OC(=O)C(Cc1ccc(cc1)N(=O)=O)Br	0.824	0.205	0.158	0.428	0.83	0.565	0.988	0.988	0.348	0.741	0.597
Compound_414	COc1ccc(cc1)c1oc2cc(OC)ccc2c(=O)c1O	0.764	0.924	0.954	0.892	0.856	0.872	0.998	0.972	0.682	0.005	0.807
Compound_415	OC1CCC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O	0.544	0.755	0.012	0.259	0.212	0.178	0.004	0.062	0.024	0.039	0.506
Compound_416	COc1cc2c(cc1OC)OCC1C2(O)C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C	0.609	0.683	0.365	0.479	0.908	0.842	0.787	0.977	0.374	0.05	0.967
Compound_417	ClCCNP1(=O)OCCC(N1CCCl)O	0.058	0.33	0.014	0.341	0.363	0.126	0.0	0.82	0.475	0.006	0.117
Compound_418	COc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1	0.732	0.88	0.952	0.892	0.856	0.872	0.998	0.961	0.685	0.007	0.737
Compound_419	CC(=Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2)O	0.351	0.859	0.058	0.255	0.178	0.898	0.894	0.01	0.437	0.062	0.056
Compound_420	OCC1OC(CC1N)n1cc(C)c(nc1=O)O	0.311	0.163	0.058	0.314	0.057	0.038	0.011	0.174	0.081	0.007	0.789
Compound_421	Brc1cnc(nc1)Oc1ccc(cc1C)NC(=O)N=C(c1ccccc1N(C)C)O	0.505	0.633	0.395	0.512	0.553	0.644	0.222	0.077	0.629	0.309	0.362
Compound_422	OCC1=CC[C@H](CC1)C(=C)C	0.87	0.298	0.193	0.566	0.258	0.094	0.215	0.783	0.378	0.135	0.785
Compound_423	O=c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)OCc2ccccc2)ccc(c1)OCc1ccccc1	0.748	0.789	1.001	0.875	0.984	0.887	0.999	0.966	0.895	0.612	0.826
Compound_424	Nc1ccc(cc1F)c1cc(=O)c2c(o1)c(F)c(c(c2N)F)C	0.806	0.69	0.991	0.776	0.887	0.574	0.993	0.983	0.47	0.599	0.897
Compound_425	Oc1ccccc1C(=Nc1ncc(s1)N(=O)=O)O	0.365	0.534	0.267	0.392	0.27	0.625	0.271	0.019	0.701	0.953	0.6
Compound_426	OCc1cn(c2c1cccc2)OC	0.273	0.464	0.892	0.534	0.226	0.348	0.093	0.821	0.635	0.282	0.857
Compound_427	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCC(c1ccccc1)O	0.055	0.446	0.139	0.073	0.577	0.43	0.822	0.024	0.336	0.237	0.067
Compound_428	CNCCC(=O)c1ccccc1	0.139	0.255	0.082	0.198	0.002	0.073	0.002	0.221	0.441	0.002	0.019
Compound_429	CCN(CCCC(N=c1c2cc(O)ccc2[nH]c2c1ccc(c2)Cl)C)CC	0.705	0.687	0.532	0.328	0.96	0.82	0.477	0.532	0.531	0.754	0.759
Compound_430	O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O	0.553	0.2	0.028	0.477	0.027	0.197	0.047	0.149	0.58	0.402	0.0
Compound_431	OC1CC2(C)CCC1C(O2)(C)C	0.822	0.571	0.012	0.432	0.319	0.121	0.773	0.204	0.6	0.717	0.217
Compound_432	Oc1ccc2c(c1O)c1ccccc1cc2	0.958	0.696	0.96	0.655	0.952	0.83	0.838	0.985	0.835	0.993	0.974
Compound_433	O=CCc1ccc(cc1)O	0.66	0.144	0.577	0.601	0.439	0.884	0.986	0.682	0.824	0.015	0.213
Compound_434	OCC(=O)C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O	0.972	0.99	0.015	0.807	0.659	0.924	0.004	0.388	0.019	0.288	0.023
Compound_435	OC(=O)Cc1c2Cc3[nH]c(c(c3CCC(=O)O)CC(=O)O)Cc3[nH]c(Cc4[nH]c(Cc(c1CCC(=O)O)[nH]2)c(CC(=O)O)c4CCC(=O)O)c(c3CCC(=O)O)CC(=O)O	0.375	0.435	0.081	0.202	0.783	0.654	0.975	0.029	0.258	0.101	0.432
Compound_436	COc1cc2oc(=O)cc(c2cc1O)c1ccccc1	0.909	0.756	0.743	0.746	0.966	0.158	0.791	0.972	0.86	0.045	0.825
Compound_437	COc1cc2c(cc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.56	0.881	0.005	0.35	0.761	0.715	0.609	0.777	0.121	0.647	0.579
Compound_438	CC1=CC[C@@H]2[C@H](C1)C2(C)C	0.994	0.12	0.237	0.613	0.5	0.076	0.456	0.868	0.767	0.998	0.654
Compound_439	O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C	0.659	0.64	0.654	0.206	0.365	0.34	0.006	0.615	0.057	0.015	0.427
Compound_440	CCN(CCC[C@H](N=c1c2cc(OC)ccc2[nH]c2c1ccc(c2)Cl)C)CC	0.675	0.69	0.694	0.244	0.869	0.85	0.357	0.495	0.56	0.537	0.796
Compound_441	Oc1ccccc1c1oc2ccccc2c(=O)c1O	0.845	0.884	0.975	0.848	0.338	0.828	0.877	0.968	0.684	0.011	0.845
Compound_442	CCC1CC2CN3C1C(C2)c1[nH]c2c(c1CC3)cc(cc2)O	0.353	0.589	0.345	0.369	0.788	0.696	0.097	0.165	0.568	0.984	0.743
Compound_443	O=C(c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)N1CCN(CC1)c1ncccc1N	0.354	0.661	0.258	0.424	0.234	0.715	0.971	0.322	0.412	0.031	0.274
Compound_444	OCC(N=C([C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H](N=C(c1cccc(c1C)O)O)CSc1ccccc1)O)O)(C)C	0.626	0.598	0.138	0.283	0.6	0.531	0.019	0.433	0.404	0.425	0.204
Compound_445	OC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F	0.465	0.561	0.585	0.069	0.525	0.573	0.016	0.14	0.359	0.014	0.214
Compound_446	Clc1cc(O)c2c(c1)[C@](C#CC1CC1)(OC(=N2)O)C(F)(F)F	0.612	0.6	0.151	0.45	0.843	0.68	0.875	0.296	0.385	0.607	0.779
Compound_447	OC(=N)c1c2CCCCn2c(c1Cl)c1cccnc1	0.412	0.615	0.496	0.497	0.353	0.674	0.006	0.927	0.591	0.29	0.409
Compound_448	COc1ccc2c(cc1=O)C(CCc1c2c(OC)c(c(c1)O)OC)N=C(O)C	0.791	0.739	0.335	0.6	0.344	0.198	0.45	0.931	0.81	0.097	0.105
Compound_449	OC1CCC2(C(C1)C(O)C(C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O)C	0.634	0.886	0.042	0.133	0.799	0.81	0.086	0.795	0.056	0.928	0.065
Compound_450	OC1CCCC2N1CC1CC2CN2C1CCCC2	0.567	0.463	0.094	0.059	0.254	0.639	0.001	0.048	0.337	0.753	0.054
Compound_451	OC1CC2CCC1(C)OC2(C)C	0.829	0.588	0.005	0.392	0.227	0.23	0.862	0.181	0.564	0.807	0.129
Compound_452	COCCOC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.571	0.703	0.967	0.801	0.434	0.54	0.401	0.688	0.511	0.014	0.712
Compound_453	OC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3	0.952	0.952	0.011	0.34	0.905	0.098	0.954	0.572	0.601	0.975	0.73
Compound_454	COc1ccc2c(cc1=O)C(CCc1c2c(OC)c(c(c1)OC)O)N=C(O)C	0.802	0.739	0.274	0.579	0.344	0.198	0.45	0.864	0.859	0.097	0.105
Compound_455	CC(Cc1ccccc1O)N	0.098	0.216	0.688	0.464	0.024	0.131	0.004	0.33	0.565	0.027	0.048
Compound_456	CSc1ccc2c(c1)N(CCC1CCCCN1)c1c(S2)cccc1	0.047	0.41	0.261	0.235	0.707	0.332	0.79	0.008	0.519	0.007	0.059
Compound_457	NC1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.251	0.372	0.696	0.485	0.254	0.896	0.942	0.832	0.559	0.505	0.367
Compound_458	COc1ccccc1c1oc2ccccc2c(=O)c1O	0.79	0.88	0.956	0.847	0.189	0.606	0.971	0.952	0.596	0.007	0.737
Compound_459	Cc1ncsc1C(CCl)O	0.396	0.481	0.388	0.527	0.084	0.562	0.873	0.068	0.799	0.018	0.84
Compound_460	CCCSP(=S)(Oc1ccc(cc1)S(=O)C)OCC	0.718	0.456	0.975	0.697	0.153	0.22	0.865	0.427	0.21	0.985	0.356
Compound_461	OCC1CN(C)C2C(C1)(OC)c1cccc3c1c(C2)c[nH]3	0.475	0.77	0.669	0.171	0.356	0.647	0.038	0.189	0.052	0.006	0.673
Compound_462	COc1cc2ccccc2cc1O	0.927	0.674	0.867	0.634	0.692	0.13	0.99	0.662	0.691	0.964	0.945
Compound_463	CCN=c1[nH]c(SC)nc(=N)[nH]1	0.158	0.317	0.701	0.464	0.039	0.236	0.001	0.124	0.446	0.324	0.423
Compound_464	CSc1nc(=N)[nH]c(=NC(C)C)[nH]1	0.151	0.285	0.643	0.482	0.051	0.432	0.001	0.214	0.412	0.456	0.382
Compound_465	OCc1cccc(c1C)Nc1ccccc1C(=O)O	0.481	0.641	0.181	0.208	0.462	0.408	0.974	0.028	0.683	0.009	0.517
Compound_466	COc1cc(CCN(CCCC(c2ccc(c(c2)OC)O)(C(C)C)C#N)C)ccc1OC	0.071	0.519	0.05	0.167	0.377	0.527	0.012	0.191	0.302	0.01	0.605
Compound_467	COc1ccc2c3c1OC1C43CCNC(C2)C4(O)CCC1=O	0.666	0.505	0.099	0.329	0.094	0.27	0.112	0.082	0.078	0.018	0.5
Compound_468	OC1CCC2(C(=CCC3C2CCC2(C3CC(C2=O)O)C)C1)C	0.966	1.0	0.031	0.815	0.77	0.888	0.003	0.953	0.042	0.861	0.048
Compound_469	Oc1ccc2c(c1)c(=O)n1c(n2)c2[nH]c3c(c2CC1)cccc3	0.56	0.672	0.965	0.471	0.823	0.722	0.876	0.402	0.411	0.012	0.137
Compound_470	C=C[C@H]1CCC=CC1	0.894	0.216	0.172	0.652	0.282	0.06	0.985	0.877	0.894	0.999	0.523
Compound_471	COC(=O)[C@H]1[C@@H](C[C@@H]2N([C@H]1CC2)C)OC(=O)c1ccccc1	0.181	0.631	0.014	0.184	0.014	0.105	0.039	0.072	0.058	0.058	0.193
Compound_472	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(CO)CC1)(C)C	0.677	0.572	0.47	0.55	0.832	0.576	0.441	0.802	0.731	0.796	0.873
Compound_473	CN[C@]1(CCCCC1=O)c1ccccc1Cl	0.219	0.206	0.329	0.468	0.101	0.098	0.045	0.322	0.058	0.159	0.594
Compound_474	CN[C@@H](Cc1ccc2c(c1)OCO2)C	0.091	0.426	0.916	0.312	0.008	0.278	0.003	0.079	0.108	0.925	0.393
Compound_475	CN(CC/C=C/1\c2ccccc2OCc2c1cccc2)C	0.053	0.536	0.001	0.184	0.417	0.423	0.006	0.035	0.347	0.158	0.275
Compound_476	COC(=O)[C@@H](c1ccccc1Cl)N1CCc2c(C1)ccs2	0.159	0.656	0.163	0.234	0.458	0.447	0.211	0.057	0.464	0.097	0.345
Compound_477	Clc1cccc(c1)C(=O)[C@@H](NC(C)(C)C)C	0.053	0.125	0.171	0.339	0.027	0.098	0.002	0.042	0.243	0.873	0.295
Compound_478	Oc1cccc(c1)c1oc2ccccc2c(=O)c1O	0.874	0.884	0.982	0.893	0.548	0.793	0.946	0.961	0.268	0.011	0.845
Compound_479	COc1cccc(c1)c1oc2ccccc2c(=O)c1O	0.654	0.84	0.956	0.902	0.554	0.605	0.972	0.953	0.416	0.009	0.884
Compound_480	Oc1ccc(cc1)c1oc2ccc(cc2c(=O)c1O)O	0.812	0.884	0.984	0.86	0.759	0.984	0.976	0.984	0.665	0.011	0.845
Compound_481	Clc1cccc(c1)C(=O)[C@H](NC(C)(C)C)C	0.053	0.125	0.171	0.339	0.027	0.098	0.002	0.042	0.243	0.873	0.295
Compound_482	COc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.209	0.564	0.964	0.742	0.807	0.166	0.529	0.409	0.893	0.759	0.947
Compound_483	C[C@@H](C(=O)c1ccc(cc1)C)CN1CCCCC1	0.206	0.139	0.077	0.049	0.008	0.254	0.015	0.834	0.058	0.141	0.025
Compound_484	Oc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)O	0.79	0.884	0.983	0.86	0.753	0.897	0.912	0.975	0.585	0.011	0.845
Compound_485	COc1cccc2c1c(=O)c(c(o2)c1ccccc1)O	0.811	0.84	0.955	0.836	0.664	0.481	0.996	0.962	0.664	0.009	0.884
Compound_486	COc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)O	0.829	0.88	0.936	0.886	0.508	0.721	0.958	0.96	0.811	0.007	0.737
Compound_487	COc1c(OC)cccc1c1oc2ccccc2c(=O)c1O	0.634	0.88	0.974	0.808	0.156	0.245	0.818	0.95	0.464	0.006	0.922
Compound_488	Oc1ccc(cc1)c1oc2ccccc2c(=O)c1O	0.768	0.884	0.982	0.902	0.719	0.985	0.979	0.961	0.81	0.011	0.845
Compound_489	COc1ccc(cc1)c1oc2ccc(cc2c(=O)c1O)OC	0.818	0.924	0.939	0.886	0.695	0.926	0.997	0.974	0.803	0.005	0.807
Compound_490	COc1ccc2c(c1)oc(=O)c(c2)C#N	0.717	0.829	0.988	0.759	0.514	0.264	0.499	0.305	0.697	0.326	0.674
Compound_491	COc1ccc2c(c1)c(CCNC(C)C)c[nH]2	0.113	0.551	0.78	0.34	0.349	0.676	0.004	0.066	0.153	0.035	0.368
Compound_492	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)O)C	0.68	0.746	0.473	0.457	0.628	0.539	0.007	0.553	0.872	0.024	0.9
Compound_493	C/C=C(\C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C)/C	0.753	0.668	0.906	0.642	0.894	0.459	0.927	0.986	0.925	0.625	0.959
Compound_494	OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O	0.08	0.394	0.087	0.235	0.221	0.136	0.484	0.081	0.097	0.487	0.226
Compound_495	Oc1cccc(c1)CN1CCCCC1	0.097	0.193	0.508	0.267	0.058	0.239	0.004	0.628	0.157	0.515	0.026
Compound_496	O=c1oc2cc(OCc3ccccc3)ccc2c(c1)C(F)(F)F	0.856	0.689	0.923	0.72	0.986	0.765	0.999	0.581	0.656	0.769	0.934
Compound_497	Fc1ccc2c(c1)onc2C1CCNCC1	0.169	0.452	0.542	0.32	0.294	0.646	0.001	0.348	0.594	0.026	0.174
Compound_498	CC(C[C@@H](C1(CCC1)c1ccc(cc1)Cl)N(C)C)C	0.3	0.334	0.349	0.244	0.5	0.649	0.525	0.047	0.288	0.024	0.313
Compound_499	Clc1ccc(cc1)C(=O)N[C@@H](C(=O)O)Cc1cc(O)nc2c1cccc2	0.462	0.414	0.539	0.339	0.868	0.523	0.91	0.518	0.329	0.837	0.256
Compound_500	CN1CCN(CC1)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(cn1)Cl	0.492	0.671	0.154	0.19	0.294	0.554	0.026	0.082	0.387	0.271	0.087
Compound_501	CCCn1c(O)nc2c1cccc2	0.494	0.674	0.335	0.548	0.511	0.551	0.074	0.751	0.586	0.129	0.224
Compound_502	CNCC[C@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.053	0.439	0.052	0.358	0.561	0.774	0.538	0.028	0.058	0.001	0.174
Compound_503	CC(=O)C=CSc1ncnc2c1nc[nH]2	0.522	0.801	0.826	0.381	0.423	0.702	0.002	0.837	0.678	0.234	0.717
Compound_504	CCCCOc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.293	0.521	0.742	0.695	0.911	0.295	0.318	0.729	0.649	0.907	0.887
Compound_505	N=c1cc[nH]cc1O	0.289	0.431	0.42	0.486	0.188	0.137	0.014	0.649	0.545	0.107	0.594
Compound_506	COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)O	0.801	0.857	0.958	0.77	0.95	0.881	0.888	0.988	0.731	0.018	0.971
Compound_507	Oc1cc(C(C)C)c(c(c1)C(C)C)O	0.593	0.099	0.441	0.603	0.43	0.06	0.078	0.805	0.645	0.975	0.5
Compound_508	CCNCC(=Nc1c(C)ccc(c1C)O)O	0.101	0.345	0.016	0.281	0.529	0.123	0.002	0.005	0.17	0.006	0.084
Compound_509	CC(=Nc1ccc(cc1C)C(=O)O)O	0.147	0.48	0.05	0.206	0.189	0.678	0.979	0.022	0.645	0.014	0.09
Compound_510	COC(=O)c1c(C)nc(c(c1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C	0.462	0.669	0.692	0.449	0.678	0.589	0.918	0.222	0.402	0.127	0.61
Compound_511	O=NN1CCCC1(O)c1cccnc1	0.076	0.449	0.082	0.487	0.039	0.432	0.002	0.007	0.336	0.001	0.114
Compound_512	ClCCN=C(NCCS(=O)(=O)N(C)C)O	0.083	0.251	0.031	0.365	0.079	0.105	0.0	0.3	0.382	0.034	0.409
Compound_513	OC1C=Cc2c(C1O)ccc1c2cc(N)c2c1cccc2	0.287	0.68	0.909	0.481	0.907	0.934	0.947	0.821	0.539	0.568	0.991
Compound_514	O=C1CCC(O1)Cc1cccc(c1)O	0.747	0.164	0.232	0.605	0.789	0.119	0.988	0.451	0.118	0.285	0.068
Compound_515	ONc1ccc(cc1)Oc1ccc(cc1Cl)Cl	0.97	0.726	0.903	0.783	0.56	0.909	0.955	0.929	0.803	0.998	0.737
Compound_516	CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(=O)(C)C)/c1ccccc1	0.268	0.428	0.081	0.677	0.926	0.991	0.004	0.913	0.381	0.014	0.397
Compound_517	ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCNC)/c1ccccc1	0.151	0.355	0.028	0.43	0.944	0.958	0.039	0.038	0.496	0.046	0.276
Compound_518	CNC[C@@H](c1ccc(c(c1)O)OS(=O)(=O)O)O	0.032	0.34	0.001	0.082	0.099	0.155	0.001	0.008	0.042	0.045	0.35
Compound_519	c1ccc(cc1)COc1ccc2c(c1)nccc2	0.532	0.791	0.953	0.647	0.869	0.839	0.385	0.922	0.866	0.991	0.992
Compound_520	CCN(C(=O)S(=O)C)CC	0.137	0.153	0.124	0.543	0.08	0.079	0.09	0.147	0.159	0.992	0.301
Compound_521	CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1cccc(c1)O	0.279	0.443	0.026	0.353	0.95	0.896	0.072	0.144	0.192	0.017	0.17
Compound_522	NCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccccc1	0.174	0.465	0.086	0.542	0.843	0.983	0.042	0.067	0.264	0.13	0.215
Compound_523	CN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/C(O)C)/c1ccccc1)C	0.119	0.349	0.003	0.679	0.905	0.96	0.001	0.075	0.149	0.02	0.081
Compound_524	CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC	0.242	0.401	0.078	0.204	0.095	0.873	0.009	0.063	0.247	0.022	0.12
Compound_525	Cc1nc2c([nH]1)n(CC1CCCCC1)c(=O)n(c2=O)C	0.25	0.445	0.036	0.326	0.261	0.739	0.0	0.102	0.562	0.02	0.057
Compound_526	COCC(c1ccc(cc1)OC[C@@H](CNC(C)C)O)O	0.006	0.321	0.004	0.074	0.164	0.033	0.005	0.012	0.198	0.008	0.016
Compound_527	Oc1ccccc1OS(=O)(=O)O	0.846	0.312	0.257	0.412	0.5	0.215	0.787	0.193	0.419	0.882	0.169
Compound_528	COC1C(=[O+])CCC2C1CN1CCc3c(C1C2)cc1c(c3)OCO1	0.615	0.628	0.814	0.327	0.01	0.535	0.011	0.406	0.289	0.308	0.731
Compound_529	NCCCN1c2ccccc2CCc2c1cc(Cl)cc2	0.171	0.444	0.884	0.471	0.814	0.778	0.873	0.068	0.411	0.064	0.644
Compound_530	ClCCN(C(=NCCS(=O)(=O)NC)O)N=O	0.127	0.177	0.028	0.342	0.139	0.234	0.0	0.658	0.36	0.347	0.508
Compound_531	OCCCOc1ccc(c(c1Cl)Cl)C(=O)c1cccs1	0.447	0.544	0.213	0.578	0.787	0.848	0.799	0.737	0.247	0.711	0.5
Compound_532	OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCCC(O)(C)C)C)C)O)C	0.882	0.925	0.016	0.586	0.856	0.872	0.091	0.437	0.311	0.995	0.451
Compound_533	C[NH+](C)C	0.377	0.141	0.467	0.418	0.134	0.02	0.004	0.671	0.591	0.937	0.656
Compound_534	O[n+]1ccccc1	0.575	0.183	0.858	0.594	0.038	0.301	0.105	0.918	0.901	0.931	0.814
Compound_535	COC1C(Oc2c(C1=O)cccc2)c1ccc(cc1)O	0.401	0.803	0.592	0.612	0.705	0.626	0.832	0.187	0.438	0.015	0.691
Compound_536	OC(=O)CCC(C1CCC2C1(C)C(O)CC1C2C(O)CC2C1(C)CCC(=O)C2)C	0.635	0.905	0.018	0.257	0.807	0.886	0.021	0.731	0.082	0.957	0.225
Compound_537	OC1CCC2(C(=CCC3C2CCC2(C3CC(C2C(=O)C)O)C)C1)C	0.967	1.0	0.031	0.772	0.956	0.932	0.004	0.973	0.064	0.993	0.116
Compound_538	O=C1N=C(C(S1)Cc1ccc(cc1)OCCc1ccc(cn1)C(O)C)O	0.308	0.444	0.523	0.352	0.287	0.771	0.028	0.693	0.139	0.023	0.508
Compound_539	Nc1cc(nc(=N)n1OS(=O)(=O)O)N1CCCCC1	0.243	0.418	0.015	0.232	0.375	0.634	0.002	0.467	0.254	0.011	0.598
Compound_540	Fc1ccc2c(c1)n(C)cc(c2=O)S(=O)C	0.525	0.612	0.823	0.515	0.313	0.103	0.385	0.177	0.657	0.586	0.507
Compound_541	O=CC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C	0.886	0.89	0.026	0.351	0.927	0.85	0.182	0.98	0.14	0.959	0.113
Compound_542	COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O	0.859	0.867	0.934	0.811	0.928	0.659	0.808	0.968	0.562	0.021	0.972
Compound_543	C=CC1=C(C)C(=NC1=Cc1[nH]c(c(c1C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1[nH]c(c(c1CCC(=O)O)C)/C=C/1\N=C(C(=C1C)C=C)O)O	0.704	0.656	0.153	0.337	0.618	0.654	0.684	0.431	0.186	0.544	0.758
Compound_544	O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1	0.969	0.91	0.383	0.777	0.835	0.941	0.223	0.992	0.339	0.998	0.939
Compound_545	CCCCCC=C[C@@H](C=CCCCCCCCC(=O)O)OO	0.872	0.113	0.171	0.095	0.459	0.127	0.966	0.297	0.057	0.99	0.326
Compound_546	Oc1ccc(cc1)c1oc2cc(O)ccc2c(=O)c1O	0.865	0.884	0.983	0.902	0.908	0.982	0.995	0.985	0.737	0.011	0.845
Compound_547	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O	0.955	0.854	0.99	0.871	0.953	0.873	0.908	0.993	0.825	0.014	0.825
Compound_548	Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O	0.826	0.89	0.99	0.889	0.924	0.872	0.893	0.967	0.352	0.011	0.645
Compound_549	O=C(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C=C(C=CC=C(/C=C/C1=C(C)CCCC1(C)C)C)C	0.751	0.747	0.315	0.617	0.608	0.833	0.604	0.928	0.608	0.887	0.765
Compound_550	C/C=C/C[C@H](C(=O)[C@H]1C(=N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=N[C@H](C(=N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)O)C)O)O)O)C	0.38	0.477	0.202	0.386	0.415	0.676	0.026	0.552	0.339	0.183	0.444
Compound_551	COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O)O	0.746	0.897	0.965	0.728	0.876	0.511	0.972	0.968	0.909	0.008	0.921
Compound_552	Oc1ccc(cc1)/C=C/C(=O)c1ccccc1	0.933	0.767	0.881	0.787	0.828	0.995	0.992	0.973	0.966	0.775	0.866