Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	Cc1cccc(n1)c1cccc(n1)C	0.737	0.692	0.974	0.582	0.434	0.763	0.866	0.97	0.913	0.121	0.923
Compound_2	OCc1cocc1	0.279	0.117	0.224	0.509	0.059	0.143	0.695	0.034	0.693	0.051	0.746
Compound_3	OC(=O)c1occc1C	0.147	0.117	0.558	0.286	0.012	0.042	0.824	0.008	0.759	0.562	0.178
Compound_4	N#CCCc1c[nH]c2c1cccc2	0.261	0.499	0.905	0.51	0.405	0.639	0.014	0.911	0.739	0.591	0.843
Compound_5	N#CCCn1ccc2c1cccc2	0.653	0.524	0.925	0.632	0.268	0.4	0.529	0.974	0.741	0.474	0.826
Compound_6	N#CCc1nc2c([nH]1)cccc2	0.277	0.612	0.996	0.509	0.452	0.758	0.311	0.635	0.462	0.291	0.799
Compound_7	OCC1CCC1	0.695	0.118	0.072	0.521	0.159	0.577	0.923	0.117	0.231	0.422	0.579
Compound_8	O=C1OC(=O)C2C1C1C2C(=O)OC1=O	0.552	0.103	0.26	0.495	0.311	0.583	0.913	0.978	0.474	0.134	0.681
Compound_9	O=CC(=C)C(C)C	0.896	0.134	0.35	0.501	0.067	0.043	0.977	0.949	0.803	0.999	0.98
Compound_10	COc1cc(C#N)ccc1O	0.877	0.125	0.562	0.71	0.656	0.166	0.846	0.168	0.712	0.417	0.718
Compound_11	O=C(c1ccccc1N)Nc1ccccc1	0.949	0.778	0.984	0.761	0.143	0.482	0.721	0.217	0.781	0.778	0.91
Compound_12	CCCCCCCN=C=S	0.897	0.078	0.498	0.567	0.039	0.706	0.822	0.901	0.954	0.999	0.905
Compound_13	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CCN2CC4)cccc3	0.657	0.684	0.12	0.295	0.409	0.644	0.813	0.914	0.455	0.059	0.691
Compound_14	O=S1(=O)OCc2c1cccc2	0.294	0.476	0.523	0.599	0.133	0.244	0.984	0.43	0.29	0.91	0.241
Compound_15	Oc1c(I)cc(cc1I)C1(OS(=O)(=O)c2c1cccc2)c1cc(I)c(c(c1)I)O	0.099	0.55	0.423	0.653	0.863	0.526	0.066	0.559	0.408	0.97	0.45
Compound_16	Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O	0.532	0.582	0.557	0.623	0.697	0.626	0.663	0.878	0.9	0.985	0.415
Compound_17	CCCCCCCCN=C=S	0.955	0.078	0.498	0.567	0.063	0.786	0.749	0.901	0.986	0.999	0.905
Compound_18	[O-]C(=O)C1=CC(C=CC1=O)C(c1ccc(c(c1)C(=O)[O-])O)c1ccc(c(c1)C(=O)[O-])O	0.737	0.62	0.476	0.523	0.89	0.988	0.862	0.617	0.544	0.927	0.997
Compound_19	Nc1cccc(c1)S(=O)(=O)NS(=O)(=O)c1ccccc1	0.147	0.193	0.02	0.112	0.287	0.757	0.278	0.004	0.384	0.025	0.175
Compound_20	CCOC(=O)c1ccccc1F	0.779	0.16	0.961	0.62	0.065	0.101	0.993	0.122	0.534	0.937	0.29
Compound_21	CCCCCCCCCCC(=O)c1ccccc1	0.956	0.11	0.587	0.525	0.064	0.275	0.94	0.92	0.712	0.999	0.767
Compound_22	CC(=O)CC(=O)Nc1ccc(cc1)NC(=O)C	0.77	0.29	0.737	0.553	0.074	0.392	0.614	0.096	0.487	0.109	0.27
Compound_23	O=C(Nc1ccc(cc1)N1CCOCC1)CC(=O)C	0.483	0.418	0.936	0.585	0.08	0.318	0.002	0.352	0.464	0.122	0.153
Compound_24	CCCCCCCCCCCCCCCCCCCBr	0.989	0.038	0.309	0.704	0.318	0.098	1.0	0.997	0.94	1.0	0.923
Compound_25	N#CC=C1CCCCC1	0.976	0.404	0.597	0.594	0.462	0.056	0.987	0.947	0.916	0.996	0.926
Compound_26	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)I	0.974	0.327	0.89	0.662	0.162	0.159	0.996	0.992	0.548	0.999	0.822
Compound_27	CCCCCC1(C)Oc2c(O1)cccc2	0.882	0.384	0.409	0.542	0.312	0.268	0.978	0.931	0.464	0.995	0.862
Compound_28	O=C1OCC(O1)(C)C	0.698	0.227	0.036	0.526	0.077	0.064	0.962	0.223	0.499	0.272	0.368
Compound_29	O=C1OC(=C)C(O1)(C)C	0.829	0.331	0.045	0.511	0.246	0.091	0.912	0.945	0.549	0.971	0.393
Compound_30	N#CCc1ccc2c(c1)OCO2	0.752	0.315	0.973	0.565	0.341	0.637	0.982	0.962	0.249	0.825	0.886
Compound_31	OCCNCCNCCO	0.006	0.023	0.007	0.264	0.017	0.001	-0.0	0.104	0.011	0.054	0.228
Compound_32	OCCOCC(C)C	0.642	0.126	0.032	0.468	0.064	0.109	0.941	0.169	0.22	0.622	0.375
Compound_33	O=P(N1CCCCC1)(N1CCCCC1)N1CCCCC1	0.283	0.299	0.277	0.496	0.236	0.343	0.003	0.792	0.753	0.23	0.355
Compound_34	Fc1cc(F)c(c(c1)Br)N	0.971	0.29	0.933	0.615	0.58	0.242	0.99	0.545	0.742	0.993	0.295
Compound_35	OC(=O)CCCC1CCCCC1	0.754	0.064	0.157	0.148	0.163	0.02	0.777	0.076	0.176	0.218	0.011
Compound_36	C(Oc1ccccc1)Oc1ccccc1	0.865	0.749	0.965	0.614	0.339	0.729	0.996	0.736	0.889	0.841	0.79
Compound_37	Oc1cc(c(cc1S(=O)(=O)O)O)S(=O)(=O)O	0.619	0.382	0.843	0.388	0.447	0.649	0.426	0.3	0.415	0.726	0.064
Compound_38	OC(=O)c1cc(ccc1C(=O)O)c1ccccc1	0.74	0.365	0.64	0.472	0.248	0.406	0.943	0.377	0.495	0.093	0.679
Compound_39	OCC(c1ccccc1)(c1ccccc1)C(=O)O	0.132	0.507	0.043	0.156	0.279	0.264	0.99	0.096	0.112	0.021	0.357
Compound_40	CCCCCOS(=O)(=O)c1ccc(cc1)C	0.776	0.292	0.464	0.617	0.618	0.11	0.99	0.816	0.369	0.909	0.183
Compound_41	OC(C1CCCCC1)C1CCCCC1	0.929	0.207	0.04	0.476	0.213	0.213	0.823	0.253	0.538	0.956	0.204
Compound_42	CCOC(=O)CS(=O)(=O)C	0.519	0.09	0.492	0.651	0.056	0.044	0.82	0.888	0.452	0.919	0.228
Compound_43	COCP(=O)(c1ccccc1)c1ccccc1	0.456	0.483	0.868	0.58	0.708	0.06	1.0	0.217	0.797	0.681	0.661
Compound_44	O=C(Nc1ccccc1)CCCCC(=O)Nc1ccccc1	0.623	0.491	0.903	0.606	0.341	0.709	0.432	0.92	0.37	0.171	0.5
Compound_45	CCCCCC(=O)N=C(N)N	0.175	0.05	0.246	0.564	0.003	0.014	0.02	0.171	0.352	0.077	0.203
Compound_46	ClC(=O)OCc1ccc(cc1)N(=O)=O	0.89	0.367	0.853	0.696	0.336	0.403	0.987	0.987	0.72	0.971	0.74
Compound_47	CCCN(CC)CC	0.156	0.301	0.04	0.117	0.018	0.035	0.011	0.273	0.522	0.574	0.387
Compound_48	CCCCN(CCCC)CC	0.299	0.303	0.034	0.104	0.028	0.08	0.01	0.331	0.753	0.94	0.469
Compound_49	ClCC(=O)N=C=O	0.653	0.067	0.822	0.701	0.248	0.093	0.936	0.996	0.864	0.922	0.985
Compound_50	CC/C=C/Cl	0.884	0.16	0.212	0.626	0.399	0.01	0.998	0.977	0.921	0.999	0.883
Compound_51	CC=CC(C)C	0.876	0.056	0.556	0.621	0.116	0.003	0.979	0.942	0.892	0.998	0.833
Compound_52	Clc1cccc(c1c1noc(c1C(=O)Cl)C)Cl	0.714	0.595	0.915	0.745	0.864	0.539	0.935	0.905	0.603	0.476	0.834
Compound_53	OC(=O)C1C(c2ccccc2)C(C1c1ccccc1)C(=O)O	0.38	0.407	0.124	0.267	0.684	0.623	0.956	0.03	0.31	0.055	0.565
Compound_54	COc1c(OC)cccc1C	0.496	0.092	0.819	0.6	0.053	0.025	0.849	0.017	0.793	0.959	0.553
Compound_55	N#[N+]c1cccc(c1C)Cl	0.933	0.304	0.733	0.661	0.522	0.171	0.999	0.609	0.904	0.988	0.599
Compound_56	O=C1OC(=O)c2c1c(Cl)ccc2Cl	0.859	0.105	0.956	0.625	0.644	0.405	0.996	0.217	0.545	0.373	0.649
Compound_57	COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O	0.377	0.795	0.38	0.588	0.932	0.545	0.331	0.186	0.319	0.023	0.622
Compound_58	N#CCc1ccc(c(c1)OC)O	0.676	0.13	0.556	0.676	0.582	0.18	0.908	0.599	0.613	0.106	0.612
Compound_59	CNC1=C(C)[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)ccc(c1)Nc1ccccc1	0.505	0.811	0.323	0.504	0.883	0.635	0.554	0.975	0.616	0.57	0.941
Compound_60	CCCOc1ccc(cc1)N	0.655	0.282	0.942	0.654	0.457	0.859	0.898	0.925	0.784	0.317	0.732
Compound_61	CC(=O)Nc1cccc2c1c(N=Nc1cc(ccc1O)S(=O)(=O)N)c(cc2)O	0.624	0.453	0.027	0.378	0.607	0.677	0.048	0.203	0.447	0.107	0.225
Compound_62	CC1(C)SSC(SS1)(C)C	0.773	0.24	0.322	0.557	0.303	0.291	0.983	0.235	0.901	0.989	0.543
Compound_63	CC(C#N)(CC)N	0.232	0.074	0.071	0.415	0.062	0.023	0.148	0.164	0.536	0.255	0.536
Compound_64	CC(c1ccc(cc1)CC(=O)[O-])C	0.169	0.122	0.205	0.35	0.032	0.011	0.796	0.108	0.454	0.167	0.359
Compound_65	O=C1COCC(=O)O1	0.803	0.187	0.244	0.49	0.02	0.055	0.676	0.966	0.629	0.38	0.647
Compound_66	O=C1CCCC2(O1)CCCCC2	0.853	0.55	0.112	0.59	0.195	0.098	0.665	0.952	0.191	0.979	0.509
Compound_67	CCN(c1ccc(c(c1)C)C(c1ccc(cc1C)N(CC)CC)c1ccc(cc1C)N(CC)CC)CC	0.586	0.693	0.869	0.546	0.876	0.978	0.804	0.826	0.696	0.979	0.47
Compound_68	OCCSCSCCO	0.48	0.098	0.103	0.469	0.388	0.297	0.781	0.417	0.216	0.396	0.726
Compound_69	c1ccc(cc1)c1cc([o+]c(c1)c1ccccc1)c1ccccc1	0.659	0.713	0.952	0.832	0.484	0.848	0.996	0.826	0.979	0.953	0.952
Compound_70	Brc1ccc(cn1)N(=O)=O	0.617	0.28	0.836	0.59	0.529	0.375	0.696	0.852	0.625	0.9	0.722
Compound_71	C#CCOC(=O)C(=C)C#N	0.964	0.283	0.258	0.56	0.633	0.267	0.996	0.997	0.431	0.912	0.903
Compound_72	OC(=O)CCC(=O)OC=C	0.39	0.131	0.127	0.159	0.247	0.112	0.923	0.759	0.546	0.199	0.478
Compound_73	c1ccc2c(c1)Cc1ccccc1CN2	0.542	0.45	0.974	0.485	0.409	0.292	0.273	0.909	0.81	0.548	0.444
Compound_74	CCC(=O)c1ccc(cc1)OCc1ccccc1	0.723	0.719	0.59	0.655	0.788	0.989	0.922	0.87	0.296	0.634	0.92
Compound_75	CC(=O)OCCNCCO	0.005	0.132	0.002	0.381	0.023	0.001	0.001	0.018	0.303	0.039	0.062
Compound_76	CC(CC(c1ccc(cc1)Nc1ccc2c(c1)cccc2)(C)C)(C)C	0.963	0.648	0.807	0.568	0.946	0.944	0.934	0.819	0.786	0.981	0.899
Compound_77	C[C@@H](C(=O)O)NC(=O)OC=C	0.035	0.095	0.063	0.2	0.157	0.017	0.007	0.61	0.289	0.574	0.527
Compound_78	CCOC(=O)c1n[nH]c2c1cccc2	0.415	0.563	0.991	0.533	0.652	0.664	0.784	0.148	0.511	0.091	0.898
Compound_79	SCc1ccc(cc1)C	0.715	0.162	0.7	0.52	0.117	0.292	0.999	0.285	0.804	0.984	0.411
Compound_80	ClC(=O)CCOCCC(=O)Cl	0.773	0.095	0.224	0.658	0.275	0.134	0.999	0.991	0.461	0.99	0.992
Compound_81	OCCN(C1CCCCC1)C1CCCCC1	0.236	0.207	0.107	0.079	0.08	0.592	0.001	0.093	0.152	0.601	0.24
Compound_82	C=COC(=O)N[C@H](C(=O)O)CO	0.034	0.15	0.03	0.211	0.207	0.045	0.003	0.431	0.219	0.115	0.5
Compound_83	CCCOCCOC(=O)C(=C)C	0.972	0.177	0.143	0.694	0.574	0.088	0.994	0.805	0.874	1.0	0.897
Compound_84	NCCCCC(CCCCN)C	0.321	0.016	0.054	0.337	0.021	0.036	0.002	0.013	0.397	0.073	0.069
Compound_85	O=C1c2ccccc2OCc2c1cccc2	0.673	0.714	0.864	0.677	0.649	0.418	0.988	0.949	0.768	0.957	0.95
Compound_86	CCOC(=O)c1c(N)sc2c1CCCC2	0.596	0.472	0.923	0.512	0.196	0.401	0.963	0.102	0.602	0.523	0.475
Compound_87	CCOC(=O)c1cc(sc1N)CC	0.361	0.493	0.96	0.537	0.169	0.483	0.97	0.168	0.675	0.087	0.639
Compound_88	C=COC(=O)N[C@H](C(=O)O)[C@H](O)C	0.023	0.131	0.022	0.219	0.136	0.018	0.004	0.381	0.188	0.588	0.458
Compound_89	CCOC(=O)c1cccc(c1)F	0.673	0.199	0.969	0.669	0.065	0.101	0.993	0.051	0.231	0.813	0.2
Compound_90	COCCOCCOC(=O)C(=C)C	0.969	0.135	0.198	0.669	0.582	0.114	0.991	0.769	0.851	0.997	0.9
Compound_91	CCC(OOC(=O)c1ccccc1)(C)C	0.851	0.166	0.125	0.572	0.051	0.133	0.708	0.124	0.666	0.783	0.331
Compound_92	CCCCCCC(C(=O)OC=C)(C)C	0.889	0.04	0.255	0.569	0.265	0.036	0.985	0.996	0.274	1.0	0.87
Compound_93	O=c1[nH]nc(c(n1)c1ccccc1)c1ccccc1	0.672	0.62	0.888	0.72	0.301	0.966	0.898	0.483	0.824	0.003	0.472
Compound_94	CC(=C)C(=O)OCCC#N	0.969	0.147	0.069	0.697	0.527	0.057	0.99	0.985	0.753	0.584	0.948
Compound_95	CC(=C)C(=O)OCCBr	0.947	0.131	0.328	0.719	0.366	0.073	0.997	0.993	0.852	0.998	0.97
Compound_96	CCOC(=O)c1ccc(cc1)F	0.746	0.199	0.981	0.631	0.065	0.101	0.993	0.018	0.459	0.813	0.2
Compound_97	O=C(NC1CC(=O)OC1=O)OCc1ccccc1	0.132	0.366	0.53	0.39	0.061	0.061	0.227	0.957	0.406	0.021	0.259
Compound_98	O=N(=O)c1cc(N(=O)=O)c(c(c1)S(=O)(=O)O)Cl	0.93	0.46	0.985	0.453	0.605	0.642	0.882	0.981	0.449	0.82	0.363
Compound_99	CCCCCCCCCCOC(=O)CS	0.885	0.051	0.06	0.709	0.225	0.332	0.998	0.465	0.83	0.983	0.872
Compound_100	C=CCN(CC=C)CCN(CC=C)CC=C	0.199	0.173	0.133	0.226	0.193	0.024	0.02	0.988	0.136	0.753	0.695
Compound_101	CCCCCCCCCCOC(=O)CCS	0.818	0.046	0.087	0.729	0.203	0.286	0.998	0.794	0.773	0.993	0.816
Compound_102	CCOCCOCCOCCOC(=O)C=C	0.979	0.108	0.719	0.771	0.873	0.731	0.999	0.994	0.682	1.0	0.909
Compound_103	Nc1ncc2c(n1)nc[nH]2	0.473	0.686	0.592	0.351	0.269	0.735	0.001	0.043	0.597	0.778	0.552
Compound_104	OC(=O)CCCc1ccc(cc1)C	0.334	0.072	0.223	0.173	0.074	0.028	0.98	0.009	0.458	0.005	-0.002
Compound_105	COc1ccc(cc1)CCCC(=O)O	0.41	0.132	0.208	0.329	0.259	0.312	0.969	0.013	0.419	0.004	-0.001
Compound_106	O=Cc1ccc(s1)N(=O)=O	0.75	0.307	0.648	0.444	0.256	0.582	0.997	1.0	0.633	0.989	0.565
Compound_107	COc1cc(cc(c1OC)OC)C(=O)Cl	0.593	0.216	0.847	0.724	0.536	0.37	0.816	0.53	0.867	0.697	0.723
Compound_108	CCOC(=O)c1c(F)c(F)c(c(c1F)F)F	0.716	0.16	0.991	0.594	0.121	0.067	0.989	0.303	0.36	0.937	0.29
Compound_109	CCCCCCCCC(CCCCCCCC)CO	0.928	0.041	0.07	0.566	0.087	0.157	0.977	0.11	0.578	0.826	0.666
Compound_110	CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N	0.952	0.509	0.97	0.405	0.611	0.712	0.6	0.054	0.498	0.014	0.146
Compound_111	CCCCCCCCCCCCCC(=O)OCC=C	0.975	0.009	0.516	0.688	0.62	0.242	0.999	0.996	0.094	1.0	0.94
Compound_112	CCCCCCCCCCCC(=O)NCCNCCN	0.078	0.071	0.002	0.196	0.009	0.115	0.166	0.008	0.312	0.458	0.173
Compound_113	Clc1cc(Cl)c(c(c1)Br)O	0.963	0.146	0.452	0.507	0.63	0.59	0.989	0.969	0.86	0.997	0.972
Compound_114	COC(=O)CC(=C)OC(=O)C	0.818	0.097	0.758	0.588	0.154	0.004	0.925	0.995	0.689	0.955	0.913
Compound_115	Nc1ncccc1N	0.344	0.44	0.763	0.516	0.033	0.159	0.008	0.782	0.923	0.541	0.21
Compound_116	CCCCCCCCCCCCCCCCCCCCN(C)C	0.94	0.231	0.003	0.11	0.056	0.823	0.992	0.45	0.934	0.444	0.428
Compound_117	CCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.846	0.782	1.0	0.999	0.986	1.0	0.94
Compound_118	CCCCCCCCC=CCCCCCCCC(=O)OCCN(CC)CC	0.397	0.18	0.181	0.276	0.262	0.084	0.943	0.771	0.083	0.974	0.46
Compound_119	CCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.54	0.207	1.0	0.967	0.933	1.0	0.973
Compound_120	O=C(OC(C)(C)C)NCC(=O)O	0.025	0.043	0.01	0.179	0.073	0.008	0.003	0.348	0.187	0.012	0.15
Compound_121	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.54	0.207	1.0	0.967	0.933	1.0	0.973
Compound_122	O[C@@H](C=O)CO	0.436	0.073	0.046	0.385	0.084	0.602	0.843	0.011	0.144	0.056	0.466
Compound_123	COC(=O)CF	0.861	0.051	0.318	0.664	0.051	0.008	0.954	0.993	0.624	0.516	0.887
Compound_124	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCO)CCO	0.038	0.102	0.019	0.28	0.067	0.292	0.009	0.096	0.343	0.088	0.147
Compound_125	CCCCCCCCCCCCCCCCCC(=O)OCCN(CCN(CCOC(=O)CCCCCCCCCCCCCCCCC)CCOC(=O)CCCCCCCCCCCCCCCCC)CCO	0.072	0.055	0.112	0.208	0.107	0.081	0.051	0.349	0.099	0.052	0.279
Compound_126	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)CO	0.89	0.049	0.113	0.724	0.155	0.219	0.886	0.637	0.099	0.729	0.805
Compound_127	O=N(=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl	0.958	0.411	0.94	0.777	0.507	0.613	0.928	0.978	0.519	0.988	0.615
Compound_128	Clc1ccc(c(c1)N(=O)=O)S(=O)(=O)Cl	0.943	0.403	0.906	0.74	0.57	0.591	0.928	0.974	0.529	0.984	0.623
Compound_129	CCC1CCC(CC1)O	0.915	0.189	0.051	0.487	0.082	0.108	0.88	0.304	0.374	0.968	0.303
Compound_130	O=C(Nc1ccc(cc1)S(=O)(=O)N)CC(=O)C	0.124	0.187	0.08	0.31	0.086	0.204	0.032	0.022	0.383	0.011	0.06
Compound_131	SCCN1CCOCC1	0.063	0.168	0.11	0.097	0.054	0.092	0.04	0.12	0.353	0.331	0.07
Compound_132	N#CCCN1CCOCC1	0.149	0.237	0.045	0.104	0.071	0.029	0.007	0.61	0.35	0.842	0.694
Compound_133	O=N(=O)c1cc2c3cc(cc(c3[nH]c2c(c1)N(=O)=O)N(=O)=O)N(=O)=O	0.852	0.661	0.952	0.49	0.83	0.636	0.954	0.964	0.865	0.993	0.943
Compound_134	N#CCCCCCCCCCCC#N	0.997	0.235	0.183	0.53	0.461	0.143	0.96	0.975	0.764	0.992	0.883
Compound_135	C[NH2+]CCC[NH+](C)C	0.046	0.204	0.306	0.352	0.008	0.004	0.001	0.656	0.306	0.054	0.227
Compound_136	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1	0.304	0.608	0.517	0.579	0.201	0.799	0.043	0.478	0.546	0.336	0.817
Compound_137	OCCCCCC(=O)OC	0.537	0.096	0.107	0.546	0.026	0.017	0.939	0.611	0.147	0.129	0.274
Compound_138	CCCCOc1ccc(cc1)CC(=O)O	0.053	0.181	0.21	0.379	0.425	0.515	0.352	0.252	0.31	0.017	0.077
Compound_139	CCCCOc1ccc(cc1)CC(=O)OCC	0.259	0.203	0.507	0.704	0.344	0.406	0.846	0.897	0.313	0.92	0.377
Compound_140	NNS(=O)(=O)c1cccc(c1)S(=O)(=O)NN	0.404	0.226	0.358	0.211	0.192	0.658	0.415	0.069	0.363	0.017	0.369
Compound_141	CC(COCNC(=O)C(=C)C)C	0.15	0.179	0.07	0.323	0.104	0.028	0.016	0.38	0.511	0.496	0.671
Compound_142	Clc1ccc(cn1)N(=O)=O	0.581	0.294	0.836	0.59	0.258	0.109	0.625	0.852	0.535	0.936	0.81
Compound_143	BrCCCCCCCBr	0.974	0.055	0.313	0.647	0.188	0.076	0.997	0.966	0.779	1.0	0.952
Compound_144	BrCCCCCCCCBr	0.987	0.055	0.313	0.647	0.317	0.105	0.995	0.966	0.791	1.0	0.952
Compound_145	BrCCCCCCCCCBr	0.989	0.055	0.313	0.647	0.317	0.105	0.995	0.966	0.791	1.0	0.952
Compound_146	COc1ccc(cc1OC)C(c1ccc(cc1C)N(CC)CC)c1ccc(cc1C)N(CC)CC	0.441	0.694	0.86	0.583	0.818	0.97	0.332	0.334	0.421	0.691	0.643
Compound_147	Cc1ccc(cc1)S(=O)(=O)F	0.705	0.378	0.786	0.686	0.16	0.05	0.992	0.8	0.474	0.995	0.489
Compound_148	OCCNc1ncnc2c1[nH]cn2	0.103	0.601	0.531	0.27	0.182	0.697	0.001	0.352	0.309	0.072	0.421
Compound_149	Nc1oc(c(n1)C)C	0.149	0.361	0.675	0.505	0.248	0.466	0.004	0.573	0.899	0.041	0.295
Compound_150	FC(=O)c1ccccc1	0.968	0.149	0.789	0.694	0.015	0.046	0.987	0.977	0.91	0.995	0.655
Compound_151	CSc1n[nH]c(n1)N	0.412	0.213	0.509	0.49	0.318	0.215	0.009	0.033	0.772	0.365	0.411
Compound_152	ClCCCC(=O)c1ccc(cc1)Br	0.974	0.102	0.556	0.691	0.225	0.653	0.997	0.985	0.317	0.99	0.85
Compound_153	NS(=O)(=O)Cc1ccccc1	0.649	0.269	0.084	0.298	0.031	0.191	0.751	0.007	0.309	0.014	0.371
Compound_154	COC(=O)CCCCCCCCCC(=O)OC	0.912	0.002	0.296	0.58	0.057	0.013	0.985	0.948	0.196	0.913	0.84
Compound_155	Nc1c(ccc2c1c(OS(=O)(=O)O)c1ccccc1c2OS(=O)(=O)O)c1nc2c(o1)cc1c(c2)c(OS(=O)(=O)O)c2c(c1OS(=O)(=O)O)cccc2	0.279	0.626	0.959	0.729	0.789	0.655	0.979	0.858	0.558	0.026	0.66
Compound_156	Oc1ccc(cc1)C(=O)c1cc(oc1C)C	0.534	0.431	0.783	0.725	0.355	0.779	0.947	0.533	0.912	0.343	0.452
Compound_157	CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(cc1C)C	0.629	0.856	0.971	0.766	0.93	0.992	0.943	0.969	0.511	0.818	0.478
Compound_158	Nc1nc2c(o1)cccc2	0.045	0.638	0.98	0.73	0.413	0.565	0.006	0.313	0.948	0.135	0.548
Compound_159	OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2(=O)C	0.053	0.594	0.018	0.311	0.033	0.088	0.001	0.006	0.085	0.004	0.087
Compound_160	O=C1CCC(=NN1c1ccccc1)C	0.716	0.445	0.821	0.515	0.171	0.468	0.85	0.028	0.386	0.002	0.167
Compound_161	CC(c1ccc(cc1)Br)N	0.549	0.079	0.423	0.53	0.126	0.597	0.035	0.03	0.544	0.876	0.04
Compound_162	SC(=S)Nc1ccncc1	0.15	0.244	0.13	0.34	0.11	0.499	0.024	0.064	0.97	0.97	0.368
Compound_163	OC/C=C/c1ccc(c(c1)OC)O	0.756	0.217	0.22	0.724	0.372	0.06	0.392	0.85	0.522	0.705	0.659
Compound_164	Nc1ncc(c(n1)C(=O)O)Cl	0.183	0.352	0.647	0.337	0.202	0.266	0.05	0.121	0.407	0.256	0.146
Compound_165	COCN(c1nc(nc(n1)c1ccccc1)N(COC)COC)COC	0.675	0.653	0.786	0.584	0.236	0.833	0.016	0.938	0.777	0.902	0.681
Compound_166	O=C=C(Cl)Cl	0.903	0.304	0.058	0.606	0.226	0.16	0.97	1.0	0.565	1.0	0.972
Compound_167	COC(=O)c1cncc(c1)C(=O)OC	0.305	0.253	0.93	0.533	0.011	0.034	0.059	0.007	0.524	0.011	0.319
Compound_168	CCOC(=O)c1cncc(c1)C(=O)OCC	0.219	0.271	0.986	0.585	0.015	0.041	0.118	0.008	0.293	0.056	0.659
Compound_169	NCCc1ccc(cc1)F	0.176	0.157	0.131	0.437	0.014	0.1	0.01	0.012	0.517	0.027	0.015
Compound_170	Cc1ccc(cc1)[N+]#N	0.894	0.322	0.882	0.567	0.104	0.353	0.997	0.106	0.884	0.991	0.683
Compound_171	Brc1cncnc1	0.661	0.246	0.959	0.632	0.212	0.201	0.009	0.854	0.998	0.833	0.095
Compound_172	Brc1ncccn1	0.821	0.217	0.678	0.489	0.265	0.177	0.029	0.693	0.802	0.865	0.112
Compound_173	OC(=O)c1cncnc1	0.152	0.227	0.84	0.376	0.065	0.078	0.004	0.429	0.758	0.005	0.087
Compound_174	CCCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C	0.979	1.0	0.104	0.916	0.608	0.859	0.423	0.874	0.185	0.987	0.259
Compound_175	COc1ccc(cc1)[N+]#N	0.921	0.313	0.899	0.694	0.215	0.623	0.974	0.113	0.919	0.973	0.784
Compound_176	CCN(c1ccc(cc1N(=O)=O)N(=O)=O)C(=O)N(c1ccc(cc1N(=O)=O)N(=O)=O)CC	0.775	0.552	0.353	0.575	0.826	0.431	0.103	0.496	0.593	0.955	0.63
Compound_177	CCOC(=O)CF	0.857	0.061	0.577	0.712	0.05	0.01	0.976	0.947	0.404	0.993	0.941
Compound_178	CNc1ccccn1	0.183	0.285	0.518	0.448	0.021	0.126	0.001	0.054	0.849	0.384	0.028
Compound_179	O=C(OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)C)C)C1)C)CCC(=O)O	0.906	1.0	0.049	0.301	0.914	0.911	0.025	0.852	0.382	0.99	0.12
Compound_180	CC(=O)N1CC1	0.203	0.308	0.289	0.532	0.253	0.336	0.021	0.113	0.667	0.717	0.47
Compound_181	NCCF	0.196	0.066	0.058	0.471	0.022	0.009	0.001	0.03	0.429	0.165	0.558
Compound_182	C#CC#C	0.87	0.204	0.433	0.443	0.045	0.079	0.982	0.91	0.812	1.0	0.763
Compound_183	CC(=O)CCC(N(=O)=O)(C)C	0.738	0.085	0.244	0.472	0.014	0.095	0.523	0.687	0.557	0.092	0.708
Compound_184	[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]	0.039	0.104	0.247	0.364	0.031	0.019	0.0	0.468	0.368	0.209	0.382
Compound_185	OC(=O)CSc1nccc(n1)C	0.473	0.324	0.248	0.283	0.199	0.214	0.091	0.017	0.423	0.001	0.169
Compound_186	CCCC(=O)F	0.891	0.066	0.266	0.698	0.021	0.001	0.994	0.995	0.689	0.992	0.893
Compound_187	NNC(=O)c1cc(Br)cc(c1O)Br	0.682	0.459	0.874	0.5	0.69	0.731	0.638	0.951	0.381	0.197	0.285
Compound_188	OCCCCCCCCCCCCCCC(=O)[O-]	0.849	0.145	0.043	0.321	0.1	0.05	0.856	0.108	0.015	0.177	0.396
Compound_189	CC(Cc1ccc(cc1)Cl)(N)C	0.149	0.139	0.119	0.453	0.057	0.424	0.914	0.008	0.635	0.185	0.031
Compound_190	CC(NCc1ccc(cc1Cl)Cl)C	0.149	0.153	0.371	0.383	0.195	0.298	0.018	0.08	0.247	0.082	0.05
Compound_191	COC(=O)C(C(=O)C)C(=O)C	0.746	0.052	0.315	0.522	0.055	0.026	0.981	0.572	0.479	0.169	0.824
Compound_192	Cc1c(Br)cc(c(c1Br)O)Br	0.925	0.111	0.529	0.611	0.681	0.66	0.974	0.954	0.376	0.995	0.816
Compound_193	NC(=S)c1cccnc1	0.224	0.198	0.143	0.457	0.009	0.232	0.002	0.004	0.859	0.765	0.169
Compound_194	N#CC1=C(C#N)C(=O)C=CC1=O	0.982	0.44	0.582	0.617	0.648	0.199	0.827	0.984	0.694	0.933	0.982
Compound_195	NCCCS	0.062	0.137	0.019	0.271	0.075	0.137	0.002	0.006	0.612	0.098	0.451
Compound_196	NC(=O)NCC(=O)O	0.021	0.064	0.005	0.108	0.064	0.0	0.0	0.045	0.101	0.0	0.037
Compound_197	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1OC)OC)S(=O)(=O)NCCNS(=O)(=O)c1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1OC)OC)OC	0.629	0.549	0.443	0.44	0.734	0.663	0.513	0.93	0.409	0.624	0.343
Compound_198	Cc1ccc2c(c1)c1ccccc1[nH]2	0.853	0.656	0.986	0.531	0.799	0.746	0.998	0.933	0.946	0.965	0.913
Compound_199	CCCCCON=O	0.72	0.125	0.242	0.558	0.029	0.052	0.991	0.938	0.728	0.835	0.757
Compound_200	COC(=O)C1CCCC1	0.745	0.134	0.247	0.501	0.023	0.01	0.975	0.971	0.166	0.815	0.579
Compound_201	CCCCCCCCCC1CCC(CC1)O	0.928	0.172	0.056	0.567	0.095	0.078	0.848	0.533	0.651	0.973	0.297
Compound_202	CCCCCCCCCCCCC1CCC(CC1)O	0.928	0.172	0.056	0.567	0.129	0.256	0.935	0.533	0.651	0.973	0.297
Compound_203	OC(CCl)COCC=C	0.917	0.218	0.12	0.593	0.538	0.37	0.797	0.884	0.4	0.91	0.888
Compound_204	Clc1ccc(c(c1)C(=O)Nc1ccccc1)O	0.924	0.721	0.998	0.89	0.57	0.854	0.812	0.978	0.658	0.981	0.977
Compound_205	N#Cc1cc(O)ccc1O	0.954	0.201	0.897	0.692	0.677	0.062	0.871	0.96	0.754	0.243	0.941
Compound_206	CC(C(C)(C)C)C	0.879	0.041	0.497	0.549	0.065	0.006	0.911	0.65	0.864	0.999	0.697
Compound_207	C=CCN(c1nc(Cl)nc(n1)Cl)CC=C	0.209	0.385	0.148	0.541	0.26	0.175	0.029	0.962	0.64	0.71	0.189
Compound_208	O=C1CCCN1c1ccccc1	0.848	0.44	0.392	0.488	0.067	0.098	0.452	0.182	0.306	0.087	0.188
Compound_209	C1CCC(CC1)OC1CCCCC1	0.854	0.308	0.119	0.475	0.173	0.444	0.89	0.909	0.57	0.998	0.693
Compound_210	COP(=O)(C=C)OC	0.828	0.102	0.519	0.611	0.488	0.225	0.985	0.998	0.721	0.988	0.727
Compound_211	NOC(=O)CCCc1ccccc1CC	0.395	0.281	0.769	0.563	0.068	0.008	0.742	0.84	0.217	0.76	0.486
Compound_212	Nc1ccc2c(c1)c1cc(N)ccc1n2C	0.953	0.778	0.951	0.555	0.423	0.798	0.959	0.885	0.733	0.967	0.946
Compound_213	Clc1ccc(c(c1)Cl)C(=O)Cn1cncc1	0.353	0.64	0.785	0.869	0.615	0.863	0.021	0.812	0.818	0.475	0.709
Compound_214	COC(=O)c1ccsc1N	0.293	0.45	0.685	0.505	0.213	0.356	0.984	0.008	0.814	0.427	0.466
Compound_215	N#Cc1c(N)sc2c1CCCC2	0.586	0.468	0.485	0.532	0.475	0.327	0.981	0.217	0.815	0.987	0.376
Compound_216	CCCCCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCCCCC	0.847	0.068	0.887	0.64	0.12	0.625	0.994	0.261	0.889	0.995	0.785
Compound_217	OCCc1ccc(cc1)Br	0.363	0.107	0.934	0.612	0.158	0.59	0.994	0.605	0.399	0.395	0.477
Compound_218	O=Cc1c(Cl)ccc(c1Cl)Cl	0.916	0.088	0.435	0.634	0.423	0.499	0.999	0.984	0.78	0.999	0.791
Compound_219	OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C	0.914	0.829	0.021	0.34	0.925	0.721	0.088	0.717	0.089	0.836	0.03
Compound_220	Cc1oc(c(c1)C(=O)c1cc(I)c(c(c1)I)O)C	0.539	0.421	0.63	0.63	0.712	0.539	0.953	0.952	0.438	0.64	0.516
Compound_221	O=C(C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	0.769	0.652	0.613	0.481	0.914	0.962	0.986	0.558	0.374	0.993	0.985
Compound_222	O=C1NC(=O)c2c1nccc2	0.211	0.393	0.462	0.348	0.051	0.061	0.0	0.202	0.535	0.229	0.63
Compound_223	CC[C@@]12CCCN3[C@H]2[C@]2([C@@H](CC1)N(c1c2cccc1OC)C(=O)C)CC3	0.709	0.776	0.243	0.23	0.268	0.303	0.157	0.09	0.354	0.666	0.278
Compound_224	O=C(N[C@H](C(=O)ON1C(=O)CCC1=O)CCC(=O)OC(C)(C)C)OCc1ccccc1	0.205	0.541	0.225	0.431	0.254	0.312	0.066	0.783	0.386	0.038	0.718
Compound_225	CCOC(=O)[C@H](CC(=O)N)NC(=O)OCc1ccccc1	0.206	0.264	0.094	0.232	0.049	0.042	0.002	0.218	0.392	0.103	0.222
Compound_226	COc1cc(CC(=O)O)cc(c1)OC	0.067	0.145	0.191	0.309	0.436	0.023	0.892	0.018	0.485	0.014	0.016
Compound_227	O=C1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.673	0.611	0.23	0.31	0.074	0.363	0.024	0.851	0.102	0.005	0.244
Compound_228	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.688	0.729	0.459	0.351	0.302	0.159	0.009	0.686	0.123	0.01	0.144
Compound_229	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@@H]1O)C	0.661	0.789	0.068	0.181	0.12	0.156	0.004	0.535	0.067	0.016	0.109
Compound_230	CCCCCCCCCCCCCCP(=O)(O)O	0.89	0.053	0.04	0.342	0.659	0.384	0.985	0.058	0.959	0.84	0.294
Compound_231	N#CCCCN1CCCCC1	0.505	0.233	0.048	0.089	0.146	0.136	0.009	0.562	0.546	0.63	0.458
Compound_232	OP(=O)(CCc1ccccc1)O	0.462	0.224	0.066	0.297	0.531	0.286	0.999	0.048	0.653	0.028	0.136
Compound_233	CCCCCCCCCCCCCCCCOCCCN	0.356	0.127	0.029	0.421	0.037	0.202	0.461	0.025	0.511	0.95	0.263
Compound_234	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)CC[C@@H](C3)O)C	0.646	0.885	0.003	0.308	0.939	0.876	0.072	0.889	0.201	0.984	0.57
Compound_235	OC(c1ccc(cc1)N)(c1ccc(cc1)N)c1ccc(cc1)N	0.57	0.774	0.557	0.489	0.912	0.986	0.996	0.345	0.667	0.148	0.994
Compound_236	CCOC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCOCC1	0.227	0.625	0.173	0.172	0.152	0.083	0.104	0.058	0.218	0.037	0.281
Compound_237	N#[N+]c1cc(Cl)ccc1Oc1ccc(cc1)Cl	0.933	0.772	0.881	0.754	0.609	0.489	0.933	0.642	0.77	0.998	0.995
Compound_238	CN(CCN(c1ccccc1)CCN(C)C)C	0.403	0.494	0.044	0.108	0.105	0.137	0.144	0.187	0.254	0.039	0.19
Compound_239	C=COC(=O)N[C@H](C(=O)O)Cc1ccccc1	0.165	0.233	0.24	0.206	0.021	0.085	0.132	0.394	0.353	0.258	0.186
Compound_240	CC[C@H]1CN(C)CC[C@]1(OC(=O)CC)c1ccccc1	0.063	0.42	0.025	0.198	0.03	0.037	0.001	0.038	0.182	0.171	0.208
Compound_241	COc1ccc(c(c1)C)C	0.773	0.081	0.811	0.702	0.15	0.112	0.909	0.021	0.732	0.987	0.625
Compound_242	CCOC(=O)C1(CCN(CC1)C)c1cccc(c1)O	0.467	0.54	0.133	0.31	0.479	0.182	0.002	0.281	0.127	0.002	0.197
Compound_243	OC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1	0.145	0.38	0.107	0.194	0.06	0.228	0.327	0.032	0.381	0.008	0.092
Compound_244	CC(=O)Nc1cccc2c1cccc2OC(=O)C	0.393	0.827	0.911	0.665	0.405	0.277	0.937	0.7	0.762	0.429	0.353
Compound_245	Clc1cc(Cl)c2c(c1)c(=O)oc(=O)[nH]2	0.651	0.422	0.483	0.495	0.512	0.561	0.995	0.323	0.79	0.501	0.463
Compound_246	O=N(=O)c1ccc2c(c1)c(=O)oc(=O)n2C	0.456	0.609	0.892	0.485	0.176	0.278	0.355	0.926	0.663	0.741	0.444
Compound_247	O=N(=O)c1ccc2c(c1)c(=O)oc(=O)[nH]2	0.678	0.663	0.922	0.461	0.489	0.564	0.979	0.912	0.685	0.961	0.736
Compound_248	CCCCCCCC(=O)c1cc(O)ccc1O	0.943	0.355	0.681	0.635	0.577	0.489	0.197	0.78	0.408	0.905	0.683
Compound_249	Cc1ccc(cc1)NCCNc1ccc(cc1)C	0.231	0.458	0.938	0.445	0.296	0.8	0.026	0.138	0.44	0.045	0.585
Compound_250	COc1ccc(cc1)CC(=O)Cl	0.678	0.18	0.675	0.787	0.267	0.271	0.844	0.188	0.624	0.658	0.63
Compound_251	CCCC1=NCCO1	0.24	0.297	0.366	0.686	0.014	0.026	0.31	0.436	0.511	0.861	0.517
Compound_252	O=N(=O)c1ccc2c(c1)oc(=O)[nH]2	0.674	0.419	0.922	0.457	0.149	0.331	0.89	0.912	0.768	0.98	0.541
Compound_253	OC(=O)C(S)(C)C	0.353	0.193	0.026	0.167	0.091	0.034	0.965	0.172	0.604	0.06	0.646
Compound_254	CCOC(=O)C1(CCN(CC1)CCN1CCOCC1)c1ccccc1	0.222	0.545	0.057	0.212	0.038	0.033	0.009	0.628	0.233	0.007	0.237
Compound_255	OCCOCCN1CCC(CC1)(C(=O)OCC)c1ccccc1	0.126	0.451	0.047	0.215	0.046	0.032	0.004	0.241	0.159	0.039	0.06
Compound_256	CSc1cc(ccc1N)Cc1ccc(c(c1)SC)N	0.676	0.545	0.987	0.579	0.799	0.794	0.992	0.704	0.612	0.975	0.867
Compound_257	O=C(OC1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl)CCC(=O)O	0.562	0.67	0.886	0.395	0.617	0.709	0.933	0.666	0.46	0.177	0.542
Compound_258	Brc1ccc(s1)C=O	0.877	0.476	0.468	0.54	0.419	0.647	0.999	0.996	0.671	0.996	0.65
Compound_259	OC(=O)CN1C(=O)c2c(C1=O)cccc2	0.219	0.45	0.055	0.171	0.055	0.054	0.421	0.009	0.19	0.049	0.064
Compound_260	O=C1OCCc2c1cccc2	0.379	0.459	0.949	0.578	0.107	0.231	0.984	0.016	0.779	0.504	0.636
Compound_261	COc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N	0.722	0.829	0.961	0.83	0.933	0.969	0.959	0.989	0.556	0.403	0.972
Compound_262	Nc1cc(c2ccc(c(c2)C)O)c(c2c1C(=O)c1c(C2=O)c(N)ccc1O)O	0.678	0.81	0.934	0.792	0.959	0.969	0.884	0.993	0.525	0.449	0.947
Compound_263	OCC(CO)CO	0.622	0.1	0.058	0.481	0.039	0.038	0.316	0.354	0.305	0.12	0.448
Compound_264	O=Cc1cc2ccccc2c2c1cccc2	0.956	0.67	0.821	0.618	0.375	0.924	1.0	0.965	0.736	0.997	0.988
Compound_265	OCCN1CCN=C1CCCCC1=NCCN1CCO	0.093	0.207	0.396	0.534	0.054	0.637	0.002	0.187	0.713	0.021	0.183
Compound_266	CCOc1ccccc1NC(=O)c1ccc2c(c1)cccc2	0.64	0.705	0.983	0.769	0.665	0.872	0.965	0.918	0.38	0.765	0.804
Compound_267	OC(=O)C#C	0.653	0.156	0.051	0.145	0.095	0.11	0.885	0.632	0.563	0.093	0.642
Compound_268	NC(=O)C(=O)N	0.275	0.096	0.034	0.247	0.064	0.004	0.012	0.025	0.191	0.632	0.62
Compound_269	Nc1ccc(cc1)C(=S)N	0.573	0.264	0.446	0.512	0.087	0.773	0.996	0.097	0.999	0.995	0.835
Compound_270	CC1=C(C(=O)O)C(CCC1)(C)C	0.888	0.279	0.268	0.261	0.454	0.176	0.929	0.608	0.397	0.976	0.435
Compound_271	OCCCNCc1ccccc1	0.013	0.214	0.029	0.227	0.002	0.121	0.005	0.021	0.116	0.117	0.061
Compound_272	OCC1=C(C)CCCC1(C)C	0.957	0.268	0.36	0.602	0.292	0.304	0.653	0.803	0.569	0.223	0.703
Compound_273	CCCCCCCCCCCCCCCCCCP(=O)(O)O	0.89	0.053	0.04	0.342	0.71	0.523	0.999	0.058	0.959	0.84	0.294
Compound_274	OC1CCCCCCCCCCCCCC1	0.928	0.063	0.061	0.505	0.09	0.091	0.875	0.363	0.25	0.874	0.186
Compound_275	O=C(c1ccccc1C(=O)O)Nc1ccccc1	0.677	0.729	0.733	0.667	0.366	0.687	0.898	0.18	0.527	0.129	0.5
Compound_276	OC1CCN(CC1)Cc1ccccc1	0.053	0.188	0.081	0.089	0.005	0.221	0.001	0.005	0.196	0.257	0.01
Compound_277	O=C(c1cc(O)c(c(c1)O)O)Oc1c(O)cc(cc1O)C(=O)O	0.78	0.721	0.434	0.41	0.936	0.091	0.932	0.622	0.536	0.447	0.719
Compound_278	CCCCCCCCP(CCCCCCCC)CCCCCCCC	0.952	0.268	0.294	0.561	0.905	0.884	1.0	0.905	1.0	1.0	0.902
Compound_279	COc1ccccc1P(c1ccccc1OC)c1ccccc1OC	0.496	0.578	0.895	0.617	0.959	0.511	0.993	0.018	0.84	0.916	0.886
Compound_280	CC(=O)S[C@H](C(=O)N[C@H]1Cc2ccccc2[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)C(C)C	0.604	0.534	0.019	0.194	0.235	0.081	0.001	0.127	0.266	0.461	0.052
Compound_281	ClN(S(=O)(=O)c1ccccc1)Cl	0.686	0.364	0.675	0.559	0.072	0.343	0.714	0.846	0.588	0.949	0.568
Compound_282	Cc1cc(c2ccccc2)c2c(n1)c1nc(C)cc(c1cc2)c1ccccc1	0.77	0.722	0.951	0.748	0.791	0.889	0.884	0.926	0.793	0.414	0.972
Compound_283	N#Cc1c(O)ccc(c1C#N)O	0.933	0.239	0.84	0.704	0.786	0.077	0.843	0.965	0.774	0.243	0.947
Compound_284	CCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O	0.756	0.218	0.572	0.269	0.928	0.363	0.99	0.171	0.44	0.925	0.11
Compound_285	OC1COCOC1	0.466	0.301	0.054	0.455	0.049	0.097	0.104	0.027	0.342	0.239	0.15
Compound_286	OC1COC(OC1)/C=C(/CCC=C(C)C)\C	0.713	0.416	0.301	0.507	0.16	0.276	0.069	0.823	0.378	0.773	0.189
Compound_287	O=C1OC(=O)c2c1c(c1ccccc1)c(c1ccccc1)c(c2c1ccccc1)c1ccccc1	0.948	0.397	0.946	0.777	0.96	0.914	0.998	0.734	0.479	0.026	0.747
Compound_288	NCCNCCCNCCN	0.023	0.083	0.017	0.327	0.018	0.012	0.0	0.023	0.247	0.091	0.203
Compound_289	COc1ccc2c(c1)c1ccc3c4c1c(o2)ccc4c(=O)n(c3=O)N	0.636	0.784	0.96	0.694	0.507	0.918	0.98	0.524	0.44	0.037	0.5
Compound_290	Clc1ccc2c(c1)c(=O)oc(=O)[nH]2	0.457	0.639	0.804	0.44	0.69	0.538	0.979	0.11	0.805	0.504	0.672
Compound_291	OCC1(CO)COCC(C1O)(CO)CO	0.742	0.292	0.039	0.468	0.153	0.161	0.048	0.095	0.276	0.284	0.112
Compound_292	O=C1OC(=O)c2c1nccn2	0.189	0.323	0.538	0.429	0.2	0.09	0.012	0.56	0.895	0.065	0.784
Compound_293	CC(=C)C(=O)Nc1cccc(c1)S(=O)(=O)NS(=O)(=O)c1ccccc1	0.283	0.453	0.222	0.431	0.279	0.738	0.019	0.841	0.384	0.894	0.336
Compound_294	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C	0.983	0.93	0.034	0.833	0.929	0.934	0.008	0.969	0.264	0.998	0.652
Compound_295	NC(=O)C(c1ccccc1)(c1ccccc1)O	0.044	0.657	0.067	0.232	0.028	0.312	0.689	0.001	0.241	0.009	0.675
Compound_296	CO/C=C/c1ccccc1	0.888	0.229	0.707	0.589	0.031	0.152	0.995	0.63	0.939	0.979	0.387
Compound_297	OS(=O)(=O)c1cc(cc2c1cc(cc2S(=O)(=O)O)C(C)(C)C)C(C)(C)C	0.613	0.457	0.899	0.371	0.589	0.638	0.519	0.492	0.525	0.955	0.148
Compound_298	O=Cc1ncc(n1C)N(=O)=O	0.168	0.189	0.126	0.367	0.118	0.191	0.001	0.366	0.88	0.35	0.748
Compound_299	c1ccc2c(c1)[nH]c(n2)c1ccc(o1)c1nc2c([nH]1)cccc2	0.373	0.719	0.989	0.553	0.651	0.645	0.297	0.372	0.552	0.681	0.952
Compound_300	Cn1c(nc2c1cccc2)c1ccc(o1)c1nc2c(n1C)cccc2	0.441	0.673	0.718	0.514	0.657	0.647	0.496	0.916	0.705	0.733	0.584
Compound_301	CNCc1ccco1	0.054	0.199	0.218	0.371	0.01	0.094	0.01	0.438	0.268	0.087	0.162
Compound_302	C1CCCCSC1	0.802	0.224	0.179	0.559	0.46	0.103	0.988	0.818	0.448	1.0	0.688
Compound_303	CC[C@@H]([C@@H](C(=O)O)NC(=O)OC(c1ccc(cc1)c1ccccc1)(C)C)C	0.046	0.637	0.083	0.376	0.171	0.492	0.95	0.307	0.382	0.074	0.27
Compound_304	CCOC(=O)C(=O)Cl	0.854	0.071	0.577	0.693	0.021	0.089	0.996	0.986	0.448	0.916	0.941
Compound_305	O=C1c2ccccc2c2c3c1cccc3c1c3c2c2ccccc2C(=O)c3ccc1	0.974	0.787	0.976	0.597	0.928	0.963	0.992	0.689	0.758	0.843	0.993
Compound_306	COc1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O	0.913	0.772	0.721	0.623	0.929	0.789	0.997	0.095	0.527	0.128	0.659
Compound_307	O=N(=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O	0.535	0.711	0.647	0.453	0.935	0.914	0.995	0.972	0.422	0.983	0.898
Compound_308	COC(=O)c1cc(Cl)c(c(c1)Cl)OCCOc1c(Cl)cc(cc1Cl)C(=O)OC	0.499	0.439	0.966	0.706	0.932	0.747	0.992	0.232	0.668	0.796	0.734
Compound_309	CNc1ccccc1N	0.873	0.32	0.971	0.482	0.087	0.014	0.08	0.993	0.852	0.98	0.726
Compound_310	O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3	0.74	0.729	0.46	0.197	0.176	0.343	0.006	0.157	0.188	0.851	0.292
Compound_311	COc1c(OC)ccc2c1CN(C)[C@H]1[C@@H]2[C@@H](O)Cc2c1cc1OCOc1c2	0.387	0.632	0.499	0.229	0.194	0.447	0.018	0.37	0.196	0.391	0.834
Compound_312	Oc1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O	0.866	0.81	0.901	0.771	0.81	0.944	0.904	0.997	0.937	0.402	0.942
Compound_313	Oc1ccc(c2c1c(O)c1ccccc1c2O)O	0.968	0.809	0.916	0.681	0.927	0.874	0.916	0.956	0.845	0.831	0.861
Compound_314	OCCCN(CCO)CCO	0.023	0.039	0.13	0.126	0.035	0.035	0.004	0.23	0.525	0.065	0.143
Compound_315	OC(=O)c1c(ccc(c1C(=O)O)C(=O)O)C(=O)O	0.554	0.08	0.375	0.334	0.073	0.133	0.935	0.178	0.756	0.083	0.393
Compound_316	O=N(=O)c1ccc2c(c1)[nH]cc2	0.726	0.544	0.953	0.519	0.616	0.646	0.021	0.981	0.892	0.989	0.899
Compound_317	[O-]C(=O)c1cccc(c1N(=O)=O)Cl	0.971	0.252	0.822	0.542	0.472	0.179	0.973	0.987	0.533	0.997	0.871
Compound_318	CNC1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC	0.902	0.8	0.371	0.592	0.134	0.167	0.046	0.897	0.95	0.022	0.254
Compound_319	Clc1cncc(n1)Cl	0.561	0.296	0.921	0.549	0.286	0.063	0.04	0.583	0.978	0.698	0.236
Compound_320	Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)C(=O)CNC(C)(C)C	0.183	0.62	0.441	0.313	0.36	0.63	0.633	0.131	0.342	0.007	0.196
Compound_321	COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C	0.325	0.803	0.175	0.34	0.79	0.768	0.418	0.014	0.148	0.182	0.573
Compound_322	COc1cc2CCN([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(O)c(c2)OC)C	0.21	0.803	0.109	0.258	0.79	0.768	0.418	0.014	0.165	0.182	0.573
Compound_323	c1ccc2c(c1)C1c3c(C2c2c1cccc2)cccc3	0.747	0.548	0.763	0.542	0.939	0.859	0.994	0.853	0.625	1.0	0.978
Compound_324	OCc1cccc2c1cccc2	0.641	0.537	0.817	0.577	0.127	0.39	0.961	0.683	0.559	0.864	0.953
Compound_325	Cc1ccc2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1)O	0.877	0.779	0.875	0.754	0.874	0.9	0.96	0.984	0.864	0.543	0.914
Compound_326	COc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1NC(=O)Nc1ccc(cc1)N/N=C/1\C=CC(=O)C(=C1)C(=O)O	0.601	0.534	1.001	0.657	0.721	0.651	0.714	0.902	0.42	0.337	0.332
Compound_327	c1ccc(cc1)Oc1ccccn1	0.86	0.695	0.465	0.549	0.085	0.335	0.055	0.72	0.973	0.971	0.837
Compound_328	Clc1ccc(c(c1)Cl)Oc1ccccn1	0.881	0.651	0.465	0.669	0.149	0.565	0.058	0.851	0.897	0.994	0.964
Compound_329	C/C=C/C#N	0.951	0.257	0.39	0.572	0.343	0.009	0.99	0.981	0.97	0.992	0.867
Compound_330	N#CC=C(C)C	0.957	0.236	0.459	0.621	0.193	0.005	0.947	0.991	0.937	0.966	0.962
Compound_331	Oc1cccc2c1occ2	0.4	0.51	0.73	0.596	0.071	0.126	0.771	0.907	0.478	0.822	0.567
Compound_332	COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O	0.656	0.789	0.895	0.63	0.862	0.939	0.974	0.402	0.8	0.188	0.768
Compound_333	OC(=O)c1ccc2c(c1)COC2=O	0.452	0.185	0.67	0.457	0.283	0.334	0.973	0.319	0.574	0.033	0.727
Compound_334	O=C1OC(=O)c2c1c(C)ccc2	0.72	0.112	0.888	0.551	0.043	0.031	0.983	0.065	0.609	0.094	0.326
Compound_335	c1ccc2c(c1)ccc1c2cc2cccc3c2c1CC3	0.702	0.712	0.903	0.597	0.905	0.898	0.993	0.958	0.86	0.999	0.889
Compound_336	CCOC(=O)c1cc2c([nH]1)ccc(c2)Cl	0.594	0.45	0.99	0.541	0.672	0.649	0.962	0.241	0.599	0.423	0.794
Compound_337	OCCOc1ccccc1O	0.412	0.111	0.28	0.576	0.55	0.042	0.806	0.219	0.178	0.872	0.338
Compound_338	CCOc1ccc(cc1)N=N(=O)c1ccc(cc1)OCC	0.925	0.833	0.698	0.634	0.955	0.984	0.975	0.837	0.641	0.871	0.735
Compound_339	O=C1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	0.448	0.659	0.673	0.519	0.911	0.848	0.991	0.274	0.719	0.987	0.984
Compound_340	NC(=O)c1cc(c(cc1NCc1ccccc1)Cl)S(=O)(=O)N	0.163	0.287	0.03	0.144	0.488	0.59	0.115	0.037	0.313	0.035	0.299
Compound_341	ClCCS(=O)(=O)N=C=O	0.573	0.144	0.186	0.732	0.166	0.141	0.772	0.998	0.495	0.876	0.735
Compound_342	CCCC[N+]1(C)CCCC1	0.299	0.606	0.038	0.627	0.033	0.079	0.025	0.377	0.58	0.052	0.261
Compound_343	C1Cc2cccc3c2c(C1)ccc3	0.705	0.647	0.816	0.591	0.342	0.445	0.996	0.895	0.933	0.999	0.914
Compound_344	C1CN2CCCc3c2c(C1)ccc3	0.275	0.432	0.264	0.477	0.068	0.233	0.124	0.632	0.832	0.718	0.241
Compound_345	COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC	0.791	0.857	0.914	0.791	0.887	0.319	0.94	0.986	0.665	0.018	0.971
Compound_346	COc1ccc2c(c1)ccc(=S)n2CC	0.206	0.628	0.963	0.659	0.051	0.872	0.047	0.131	0.857	0.909	0.5
Compound_347	ClC(=O)OCCBr	0.843	0.064	0.562	0.63	0.183	0.14	0.976	0.995	0.725	0.969	0.979
Compound_348	ON1CCCCC1	0.237	0.244	0.227	0.514	0.026	0.332	0.004	0.836	0.665	0.253	0.494
Compound_349	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.676	0.675	0.137	0.665	0.938	0.922	0.803	0.316	0.683	0.035	0.828
Compound_350	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O	0.925	0.916	0.965	0.888	0.941	0.96	0.998	0.978	0.889	0.087	0.955
Compound_351	OC(=O)c1c(C)cc(cc1C)C	0.422	0.075	0.341	0.246	0.059	0.068	0.978	0.063	0.755	0.446	0.143
Compound_352	Oc1cc(C)c(c(c1)O)C(=O)O	0.575	0.18	0.182	0.284	0.735	0.721	0.645	0.163	0.587	0.588	0.017
Compound_353	O=c1cc(C)c(c(o1)C)C(=O)O	0.851	0.414	0.053	0.224	0.399	0.121	0.943	0.191	0.539	0.781	0.273
Compound_354	OC(=O)c1c(O)cc(cc1O)C	0.377	0.18	0.19	0.291	0.36	0.304	0.112	0.229	0.664	0.588	0.017
Compound_355	COCCOCCOCCOC(=O)C=C	0.979	0.101	0.532	0.737	0.873	0.731	0.999	0.998	0.933	0.998	0.822
Compound_356	O=C1NC(=O)C(C(=O)N1)N(=O)=O	0.111	0.265	0.246	0.222	0.038	0.194	0.0	0.71	0.249	0.804	0.539
Compound_357	O=C1CSC(=S)N1C	0.109	0.38	0.348	0.624	0.024	0.221	0.404	0.072	0.436	0.751	0.435
Compound_358	CCCCCCCCCCCCCCCCCC(=O)NCCCNCCN	0.121	0.101	0.002	0.199	0.007	0.139	0.2	0.01	0.371	0.382	0.171
Compound_359	CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3	0.437	0.846	0.095	0.187	0.289	0.246	0.047	0.828	0.281	0.059	0.55
Compound_360	O=C1OC(=O)C(=C1c1ccccc1)c1ccccc1	0.744	0.618	0.549	0.538	0.37	0.798	1.0	0.788	0.837	0.472	0.844
Compound_361	CCCc1ncc(cc1CC)CC	0.143	0.384	0.431	0.509	0.023	0.352	0.0	0.172	0.539	0.678	0.267
Compound_362	O=n1onc2c1cccc2	0.681	0.392	0.88	0.584	0.405	0.044	0.932	0.437	0.933	0.978	0.763
Compound_363	Clc1[nH]nc2c1cc(cc2)N(=O)=O	0.729	0.484	0.993	0.504	0.688	0.699	0.98	0.959	0.764	0.961	0.928
Compound_364	O=C(c1ccncc1)NN=C(C)C	0.061	0.152	0.915	0.366	0.027	0.113	0.002	0.035	0.41	0.015	0.079
Compound_365	Oc1ccc(c2c1cccc2O)O	0.968	0.82	0.937	0.69	0.735	0.228	0.985	0.956	0.867	0.719	0.873
Compound_366	CC1=CC(=O)c2c(C1=O)cccc2O	0.448	0.586	0.903	0.679	0.356	0.725	0.415	0.989	0.639	0.893	0.95
Compound_367	ON1C(=O)C=CC1=O	0.444	0.419	0.123	0.557	0.238	0.317	0.721	0.757	0.524	0.946	0.713
Compound_368	C(CN1CCOCC1)CN1CCOCC1	0.089	0.346	0.08	0.057	0.033	0.051	0.006	0.338	0.231	0.565	0.162
Compound_369	CCOC(=O)c1c(N)sc(c1C)C	0.31	0.494	0.97	0.508	0.112	0.332	0.96	0.137	0.612	0.281	0.757
Compound_370	CCOC(=O)c1sc(c(c1C)C(=O)OCC)N	0.32	0.475	0.97	0.504	0.125	0.376	0.968	0.174	0.497	0.383	0.786
Compound_371	COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC	0.733	0.828	0.979	0.826	0.879	0.839	0.94	0.983	0.687	0.014	0.98
Compound_372	CCSc1ccc(c(c1)C(=O)O)OC	0.112	0.356	0.215	0.358	0.263	0.375	0.083	0.034	0.351	0.158	0.407
Compound_373	OC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)C)CC(=O)O	0.059	0.264	0.004	0.087	0.162	0.078	0.012	0.018	0.428	0.008	0.09
Compound_374	COCC(OCC)OCC	0.739	0.046	0.382	0.472	0.045	0.061	0.949	0.348	0.447	0.987	0.791
Compound_375	CCOCC(OCC)OCC	0.71	0.054	0.247	0.458	0.069	0.092	0.965	0.157	0.352	0.994	0.857
Compound_376	OC(=O)c1ccccc1c1ccccc1C(=O)O	0.614	0.414	0.627	0.483	0.354	0.321	0.986	0.663	0.704	0.055	0.572
Compound_377	Oc1c(cccc1C1CCCCC1)C1CCCCC1	0.646	0.359	0.115	0.619	0.756	0.948	0.58	0.674	0.681	0.973	0.69
Compound_378	SCC(=O)Nc1ccccc1	0.637	0.321	0.92	0.569	0.205	0.491	0.976	0.14	0.685	0.251	0.918
Compound_379	CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C	0.132	0.727	0.932	0.614	0.089	0.512	0.063	0.924	0.511	0.206	0.971
Compound_380	OC(=O)CN([C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O)CC(=O)O	0.107	0.254	0.013	0.089	0.221	0.073	0.004	0.439	0.322	0.062	0.345
Compound_381	COc1cc2C(=O)Cc3ccc4c(c3CN(CCc2cc1OC)C)OCO4	0.216	0.763	0.727	0.197	0.562	0.689	0.181	0.008	0.252	0.374	0.863
Compound_382	ClCCCCc1ccccc1	0.837	0.143	0.449	0.66	0.345	0.523	0.999	0.927	0.09	0.998	0.705
Compound_383	O=C1c2cc(N)c(cc2C(=O)c2c1cccc2)C(=O)O	0.461	0.715	0.612	0.31	0.184	0.725	0.999	0.477	0.661	0.279	0.894
Compound_384	CCc1ccccn1=O	0.163	0.201	0.446	0.51	0.056	0.177	0.022	0.802	0.843	0.695	0.846
Compound_385	CCCCNCCCCCCNCCCC	0.108	0.058	0.037	0.451	0.016	0.079	0.004	0.146	0.65	0.879	0.194
Compound_386	O=C(Nc1ccc(cc1)N(=O)=O)CC(=O)C	0.898	0.229	0.93	0.571	0.067	0.655	0.804	0.603	0.371	0.942	0.133
Compound_387	Cc1ccc2c(c1)c(ccc2C)C(C)C	0.783	0.493	0.851	0.645	0.147	0.127	0.801	0.97	0.945	0.999	0.911
Compound_388	COc1cccc(c1C)N(=O)=O	0.797	0.26	0.826	0.633	0.432	0.295	0.999	0.964	0.655	0.978	0.947
Compound_389	CCCCCCN1CCCC1=O	0.583	0.423	0.294	0.524	0.015	0.097	0.046	0.092	0.618	0.944	0.546
Compound_390	C=COC(=O)C1CCCCC1	0.793	0.211	0.246	0.497	0.167	0.044	0.996	0.993	0.357	0.999	0.568
Compound_391	COc1ccc2c(c1CC=C(C)C)oc(=O)cc2	0.714	0.661	0.988	0.727	0.663	0.437	0.363	0.963	0.846	0.817	0.95
Compound_392	CCCCCCCCCCCCP(=O)(OCC)OCC	0.914	0.038	0.648	0.582	0.646	0.628	1.0	0.806	0.826	0.997	0.695
Compound_393	c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1	0.718	0.633	0.861	0.679	0.837	0.863	0.936	0.532	0.883	0.156	0.775
Compound_394	COc1c(O)c(C(=O)C)c(c2c1occ2)OC	0.153	0.515	0.733	0.596	0.055	0.368	0.047	0.084	0.372	0.256	0.882
Compound_395	O=C1CC(=NN1c1ccccc1)c1ccccc1	0.715	0.576	0.769	0.534	0.16	0.605	0.903	0.134	0.39	0.053	0.598
Compound_396	OC1OCCOC1O	0.605	0.196	0.098	0.516	0.047	0.3	0.064	0.154	0.582	0.473	0.041
Compound_397	[O-]P1(=O)Oc2c(O1)cccc2	0.956	0.466	0.903	0.591	0.178	0.015	0.968	0.682	0.845	0.992	0.749
Compound_398	ClCc1c(C)c(C)c(c(c1C)C)C	0.788	0.209	0.675	0.594	0.181	0.233	0.98	0.898	1.002	0.972	0.59
Compound_399	OCc1c(C)c(C)c(c(c1C)C)C	0.438	0.142	0.209	0.476	0.032	0.063	0.524	0.153	0.815	0.245	0.472
Compound_400	CC(c1ccccc1OCC1=NCCN1)C	0.032	0.407	0.058	0.259	0.018	0.085	0.001	0.016	0.074	0.011	0.014
Compound_401	CCOC(=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1	0.825	0.7	0.667	0.628	0.5	0.853	0.982	0.354	0.453	0.163	0.882
Compound_402	Nc1cc(=O)[nH]c(=O)n1CC=C	0.048	0.364	0.229	0.455	0.126	0.059	0.005	0.655	0.262	0.002	0.547
Compound_403	CCOC(=O)c1cc(nc2c1cc(C)cc2)c1ccccc1	0.514	0.671	0.998	0.821	0.939	0.938	0.996	0.891	0.535	0.039	0.946
Compound_404	CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1	0.659	0.699	0.935	0.093	0.399	0.618	0.284	0.022	0.264	0.017	0.717
Compound_405	O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O	0.521	0.43	0.587	0.628	0.181	0.676	0.171	0.643	0.748	0.992	0.716
Compound_406	OCc1nc2c([nH]1)cccc2	0.199	0.482	0.99	0.48	0.309	0.717	0.45	0.33	0.361	0.012	0.77
Compound_407	Clc1nccnc1Cl	0.667	0.324	0.813	0.533	0.376	0.124	0.069	0.575	0.977	0.906	0.403
Compound_408	Cc1ccc2c(c1)c(C)c(cc2)C	0.943	0.41	0.964	0.644	0.109	0.095	0.968	0.985	0.972	0.999	0.935
Compound_409	OC[C@@H]1CCCN2[C@@H]1CCCC2	0.561	0.33	0.057	0.097	0.011	0.218	0.001	0.028	0.29	0.305	0.112
Compound_410	OC(=O)c1ccnc2c1cccc2	0.376	0.477	0.595	0.434	0.164	0.176	0.182	0.278	0.657	0.223	0.808
Compound_411	CC(=O)Oc1c(cccc1C(=O)O)OC(=O)C	0.183	0.131	0.146	0.224	0.175	0.013	0.03	0.016	0.237	0.097	0.106
Compound_412	Sc1cccc(c1)C(=O)O	0.468	0.284	0.335	0.489	0.151	0.466	0.974	0.14	0.706	0.021	0.43
Compound_413	COc1cc(OC)c2c(c1)oc(=O)cc2	0.322	0.654	0.956	0.748	0.434	0.125	0.663	0.149	0.953	0.487	0.834
Compound_414	NC(=S)NNC1=c2ccccc2=NC1=O	0.122	0.471	0.839	0.347	0.129	0.447	0.767	0.259	0.722	0.077	0.429
Compound_415	Cn1cccc1c1cccnc1	0.686	0.563	0.755	0.717	0.112	0.668	0.004	0.888	0.867	0.107	0.251
Compound_416	O=c1[nH]c2nccnc2c(=O)[nH]1	0.132	0.492	0.189	0.367	0.199	0.108	0.0	0.031	0.79	0.09	0.318
Compound_417	C=CCOS(=O)(=O)c1ccc(cc1)C	0.7	0.402	0.891	0.683	0.635	0.12	0.99	0.968	0.335	0.985	0.172
Compound_418	O=C1NCCC(=S)N1	0.055	0.273	0.063	0.201	0.007	0.123	0.0	0.104	0.67	0.229	0.187
Compound_419	SCc1c[nH]c(=O)[nH]c1=O	0.085	0.441	0.028	0.312	0.108	0.109	0.147	0.024	0.787	0.017	0.948
Compound_420	O=Cc1c(O)cc(cc1O)O	0.879	0.195	0.511	0.661	0.358	0.748	0.626	0.584	0.861	0.592	0.297
Compound_421	O=Cc1c[nH]c2c1cccc2	0.46	0.571	0.929	0.519	0.231	0.619	0.027	0.868	0.917	0.743	0.951
Compound_422	Oc1c(C)cccc1O	0.804	0.13	0.708	0.613	0.298	0.009	0.491	0.966	0.741	0.972	0.34
Compound_423	BrCC(C(C(C(CBr)O)O)O)O	0.708	0.035	0.06	0.548	0.173	0.155	0.122	0.719	0.058	0.542	0.393
Compound_424	Oc1c(O)c(Br)c(c(c1Br)Br)Br	0.919	0.141	0.802	0.678	0.663	0.652	0.994	0.969	0.473	0.995	0.921
Compound_425	BrC1=C(Br)C(=O)C(=C(C1=O)Br)Br	0.956	0.373	0.44	0.648	0.723	0.519	0.958	1.0	0.934	0.997	0.91
Compound_426	COC(Cl)Cl	0.917	0.12	0.407	0.628	0.342	0.358	0.984	0.993	0.701	0.992	0.929
Compound_427	Cc1c(C)cc(c(c1C)C)O	0.742	0.084	0.832	0.616	0.25	0.577	0.621	0.993	0.9	0.982	0.43
Compound_428	OCN1C(=O)C2=C(C1=O)CCCC2	0.574	0.707	0.217	0.52	0.024	0.703	0.354	0.39	0.471	0.059	0.183
Compound_429	COc1ccc2c(c1)[nH]cn2	0.227	0.667	0.792	0.548	0.342	0.706	0.029	0.078	0.313	0.798	0.947
Compound_430	Clc1ccc2c(c1)[nH]cn2	0.346	0.585	0.578	0.429	0.374	0.755	0.037	0.182	0.369	0.689	0.689
Compound_431	Cc1cc(O)c(c(c1)O)C	0.857	0.198	0.921	0.591	0.294	0.135	0.341	0.989	0.928	0.779	0.238
Compound_432	Clc1ccc(cc1)Cc1ccccc1C(=O)O	0.654	0.241	0.184	0.352	0.848	0.649	0.994	0.134	0.597	0.913	0.629
Compound_433	Cc1cc(O)cc(c1)C(C)(C)C	0.745	0.067	0.861	0.59	0.419	0.206	0.29	0.654	0.817	0.701	0.211
Compound_434	O=C1CCC(CC1)c1ccccc1	0.851	0.313	0.396	0.464	0.077	0.163	0.798	0.082	0.32	0.99	0.68
Compound_435	Nc1cccc2c1cc(cc2O)S(=O)(=O)O	0.531	0.223	0.988	0.623	0.825	0.652	0.533	0.928	0.503	0.135	0.918
Compound_436	COC(=O)CCCBr	0.721	0.023	0.274	0.724	0.136	0.02	0.998	0.996	0.386	0.61	0.936
Compound_437	COC(=O)C1=C(CC(=C(C1)Nc1ccccc1)C(=O)OC)Nc1ccccc1	0.357	0.722	0.518	0.542	0.78	0.888	0.779	0.928	0.639	0.221	0.845
Compound_438	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)N	0.975	0.225	0.975	0.548	0.529	0.152	0.886	0.979	0.819	0.996	0.824
Compound_439	CCCCCCCCCCCCCCCC(=O)NCCCN	0.212	0.072	0.005	0.195	0.007	0.152	0.343	0.003	0.388	0.399	0.138
Compound_440	C=CCCCCCC=C	0.971	0.108	0.335	0.626	0.458	0.037	0.998	0.942	0.361	1.0	0.875
Compound_441	COc1ccc(c2c1cccc2)N(=O)=O	0.975	0.86	0.979	0.608	0.775	0.878	0.991	0.985	0.72	0.999	0.958
Compound_442	COc1ccc2c(c1N(=O)=O)cccc2	0.954	0.849	0.981	0.65	0.791	0.763	0.998	0.98	0.55	0.999	0.965
Compound_443	CN1c2ccccc2CC(=O)c2c1cccc2	0.198	0.628	0.952	0.583	0.608	0.116	0.793	0.38	0.448	0.588	0.729
Compound_444	COc1ccc2c(c1O)CN(C)CCc1c(C(=O)C2)cc2OCOc2c1	0.274	0.766	0.415	0.28	0.635	0.665	0.153	0.022	0.155	0.228	0.686
Compound_445	O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1	0.3	0.697	0.527	0.436	0.341	0.378	0.017	0.35	0.511	0.079	0.643
Compound_446	COc1cc(C(=O)[O-])c(cc1OC)OC	0.457	0.166	0.676	0.379	0.373	0.291	0.568	0.086	0.355	0.327	0.713
Compound_447	Oc1ccc(c(c1)C(=O)C)O	0.914	0.207	0.885	0.686	0.463	0.392	0.408	0.676	0.561	0.574	0.248
Compound_448	OCCc1sc(=O)n(c1C)Cc1cnc(nc1N)C	0.211	0.512	0.775	0.421	0.05	0.21	0.001	0.16	0.084	0.0	0.148
Compound_449	CC(C1=CC(=O)C(=CC1=O)C)C	0.872	0.38	0.709	0.631	0.147	0.028	0.517	0.936	0.796	0.998	0.947
Compound_450	OC(=O)c1ccccc1F	0.785	0.084	0.572	0.467	0.054	0.032	0.978	0.204	0.666	0.74	0.166
Compound_451	Oc1ccc(c(c1)Cl)N(=O)=O	0.962	0.145	0.858	0.663	0.894	0.338	0.981	0.988	0.735	0.988	0.972
Compound_452	CC1(C)CCc2c1cccc2	0.495	0.369	0.903	0.603	0.173	0.167	0.576	0.596	0.888	0.958	0.588
Compound_453	OCN(C(=O)OC)CO	0.397	0.126	0.056	0.487	0.12	0.076	0.039	0.453	0.459	0.01	0.391
Compound_454	CCCCCCCCOC(=O)CCCCCCCCC(=O)[O-]	0.871	0.005	0.095	0.519	0.096	0.106	0.998	0.627	0.287	0.991	0.974
Compound_455	CN1CCCc2c1cccc2	0.294	0.592	0.05	0.458	0.08	0.123	0.074	0.639	0.768	0.008	0.089
Compound_456	O=c1nc[nH]c2c1cccc2	0.283	0.689	0.966	0.443	0.194	0.088	0.344	0.549	0.683	0.188	0.641
Compound_457	O=c1ccoc2c1cccc2	0.863	0.717	0.945	0.562	0.103	0.676	0.745	0.269	0.923	0.81	0.948
Compound_458	COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O	0.834	0.866	0.965	0.898	0.925	0.849	0.997	0.976	0.87	0.01	0.893
Compound_459	Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O	0.833	0.809	0.989	0.779	0.735	0.952	0.903	0.991	0.927	0.925	0.891
Compound_460	n1ccc(cc1)CCc1ccncc1	0.34	0.621	0.503	0.522	0.021	0.782	0.003	0.054	0.872	0.83	0.821
Compound_461	COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O	0.903	0.866	0.946	0.83	0.913	0.714	0.937	0.979	0.681	0.01	0.893
Compound_462	CCOc1ccc(cc1)CC(=O)[O-]	0.153	0.17	0.445	0.451	0.266	0.302	0.928	0.853	0.171	0.272	0.657
Compound_463	OC(=O)c1cc(C)c(c(c1)C)O	0.249	0.146	0.104	0.283	0.333	0.846	0.275	0.302	0.834	0.282	0.077
Compound_464	O=N(=O)c1c(C)cccc1O	0.888	0.101	0.714	0.62	0.665	0.439	0.932	0.988	0.635	0.96	0.91
Compound_465	COc1ccc(cc1Cl)N(=O)=O	0.979	0.263	0.904	0.724	0.745	0.549	0.98	0.954	0.604	0.997	0.949
Compound_466	COc1cccc(c1N(=O)=O)C(=O)O	0.646	0.221	0.317	0.364	0.54	0.521	0.985	0.847	0.485	0.873	0.864
Compound_467	COc1cc(OC)ccc1N(=O)=O	0.947	0.228	0.836	0.706	0.862	0.642	0.986	0.976	0.836	0.984	0.911
Compound_468	Nc1nc(=O)c2c([nH]1)nc(c(=O)[nH]2)C	0.118	0.496	0.211	0.394	0.155	0.683	0.005	0.243	0.532	0.019	0.391
Compound_469	Nc1nc(=O)c2c([nH]1)[nH]c(=O)c(=O)[nH]2	0.277	0.497	0.112	0.449	0.221	0.676	0.003	0.031	0.431	0.026	0.453
Compound_470	Clc1nc2c(n1C)c(=O)n(c(=O)n2C)C	0.121	0.321	0.052	0.353	0.248	0.169	0.002	0.04	0.785	0.171	0.139
Compound_471	C=C(c1ccccc1)C(=O)O	0.38	0.419	0.594	0.212	0.153	0.132	0.994	0.057	0.705	0.474	0.729
Compound_472	CC(=O)c1ccc(s1)C(=O)C	0.711	0.436	0.71	0.499	0.231	0.719	0.996	0.916	0.664	0.729	0.709
Compound_473	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@]2(O)C(=O)C)C)C)C1)C	0.969	1.0	0.224	0.827	0.766	0.902	0.005	0.954	0.065	0.895	0.055
Compound_474	O=C(C(=O)c1ccccn1)c1ccccn1	0.137	0.692	0.161	0.521	0.094	0.694	0.008	0.957	0.415	0.334	0.975
Compound_475	CCOC(=O)C1=C(NC(=O)C(Cl)Cl)[C@](CC=C1)(O)c1ccc(cc1)N(=O)=O	0.575	0.674	0.448	0.49	0.968	0.653	0.865	0.956	0.41	0.311	0.632
Compound_476	Nc1ccc(nc1)N(C)C	0.247	0.28	0.657	0.441	0.035	0.17	0.009	0.495	0.418	0.231	0.058
Compound_477	Nc1ccc(nc1)Nc1ccc(cn1)N	0.483	0.816	0.936	0.588	0.08	0.645	0.031	0.879	0.617	0.586	0.383
Compound_478	CCOc1cccc(c1O)C=O	0.299	0.215	0.257	0.633	0.261	0.056	0.116	0.356	0.318	0.678	0.36
Compound_479	OC(=O)c1ncn[nH]1	0.28	0.346	0.58	0.411	0.206	0.447	0.003	0.892	0.713	0.006	0.509
Compound_480	O=C(C(=O)c1ccco1)c1ccco1	0.286	0.359	0.174	0.504	0.023	0.219	0.992	0.974	0.359	0.284	0.983
Compound_481	c1cnc([nH]1)c1ncc[nH]1	0.401	0.472	0.641	0.435	0.318	0.733	0.002	0.101	0.872	0.181	0.946
Compound_482	C1=CCC2=C(C1)CC=CC2	0.909	0.6	0.56	0.62	0.5	0.307	0.975	0.889	0.945	1.0	0.793
Compound_483	O1CCc2c(C1)cccc2	0.284	0.426	0.887	0.565	0.055	0.12	0.982	0.23	0.685	0.993	0.835
Compound_484	C1COc2c(O1)cccc2	0.349	0.512	0.833	0.582	0.296	0.143	0.942	0.467	0.522	0.945	0.909
Compound_485	NNc1ccccn1	0.23	0.386	0.678	0.527	0.059	0.541	0.009	0.31	0.931	0.042	0.121
Compound_486	S=C=Nc1ccc(cc1)CSC(=NC)Nc1cccc(c1)C(F)(F)F	0.418	0.596	0.743	0.641	0.566	0.818	0.978	0.929	0.406	0.682	0.784
Compound_487	CCCCOC(=O)[C@@H]1CCC(=O)N1	0.022	0.283	0.069	0.361	0.049	0.025	0.011	0.03	0.416	0.216	0.102
Compound_488	CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_489	Cc1ccc(c(c1)N)C(=O)c1ccccc1	0.652	0.683	0.902	0.61	0.222	0.601	0.995	0.422	0.905	0.884	0.936
Compound_490	c1ccc(cc1)c1nc(nc(n1)c1ccccc1)c1ccccc1	0.858	0.701	0.987	0.851	0.859	0.921	0.887	0.957	0.907	0.442	0.484
Compound_491	OC(=O)CSCCC(=O)O	0.45	0.083	0.026	0.179	0.314	0.029	0.347	0.196	0.369	0.065	0.267
Compound_492	ClCCN(c1ccc2c(c1)cccc2)CCCl	0.91	0.508	0.974	0.565	0.891	0.445	0.905	0.993	0.957	0.986	0.965
Compound_493	[O-]C(=O)c1cc(=O)c2c(o1)cccc2	0.935	0.642	0.984	0.545	0.055	0.284	0.535	0.461	0.107	0.568	0.958
Compound_494	[O-]C(=O)CC12CC3CC(C2)CC(C1)C3	0.949	0.298	0.055	0.26	0.578	0.239	0.929	0.262	0.098	0.976	0.916
Compound_495	C1Cc2c(C1)c1ccccc1cc2	0.698	0.648	0.91	0.611	0.25	0.382	0.97	0.886	0.919	0.999	0.94
Compound_496	CCCCN1CCCCC1	0.455	0.286	0.054	0.105	0.014	0.097	0.007	0.775	0.642	0.531	0.035
Compound_497	CN1CCc2c(C1)cc1c(c2)OCO1	0.206	0.603	0.33	0.057	0.007	0.395	0.002	0.013	0.272	0.399	0.236
Compound_498	Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1	0.649	0.801	0.973	0.701	0.902	0.825	0.998	0.975	0.935	0.84	0.983
Compound_499	CCOC(=O)CC(=O)CC	0.653	0.037	0.587	0.634	0.063	0.057	0.993	0.734	0.303	0.637	0.935
Compound_500	COc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O	0.484	0.701	0.579	0.494	0.169	0.577	0.083	0.313	0.356	0.069	0.393
Compound_501	CC(CCCCCCOC(=O)c1ccccc1N)C	0.541	0.446	0.964	0.546	0.323	0.54	0.867	0.056	0.449	0.378	0.352
Compound_502	CCCCCCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCCCCCC	0.972	0.489	0.231	0.622	0.22	0.06	0.999	0.089	0.234	0.976	0.942
Compound_503	CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)NC(=O)N)CC	0.483	0.652	0.708	0.421	0.787	0.428	0.109	0.218	0.641	0.279	0.407
Compound_504	ClC(=O)Oc1cccc(c1)C(C)(C)C	0.816	0.165	0.853	0.724	0.506	0.109	0.312	0.909	0.461	0.942	0.236
Compound_505	NC(=O)C(OS(=O)(=O)O)(C)C	0.075	0.183	0.001	0.143	0.031	0.109	0.16	0.025	0.119	0.003	0.39
Compound_506	CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.955	0.839	0.02	0.39	0.995	0.996	0.018	0.11	0.081	0.988	0.918
Compound_507	Oc1ccc2c(c1)C(C)(C)CC2	0.777	0.5	0.785	0.617	0.805	0.793	0.291	0.719	0.705	0.673	0.748
Compound_508	CCOC(=O)[C-]1C(=O)c2c(C1=O)cccc2	0.817	0.405	0.656	0.587	0.248	0.594	0.957	0.177	0.596	0.156	0.954
Compound_509	C=CC(=O)OCc1ccccc1N(=O)=O	0.834	0.344	0.886	0.681	0.389	0.568	0.996	0.994	0.646	0.99	0.824
Compound_510	BrCc1c(Cl)ccc(c1Cl)Cl	0.902	0.094	0.925	0.669	0.527	0.573	0.998	0.995	0.781	0.999	0.594
Compound_511	CCCCOCCOC(=O)c1ccc(cc1)N	0.305	0.443	0.905	0.605	0.094	0.884	0.975	0.017	0.746	0.71	0.432
Compound_512	O1Cc2c(C1)cccc2	0.685	0.259	0.68	0.513	0.053	0.094	0.997	0.248	0.822	0.998	0.823
Compound_513	c1ccc2c(c1)OCC2	0.171	0.319	0.826	0.585	0.12	0.261	0.934	0.879	0.623	0.992	0.898
Compound_514	CC(c1cc(cc(c1C(=O)O)C(C)C)C(C)C)C	0.26	0.093	0.075	0.302	0.123	0.121	0.941	0.056	0.795	0.452	0.148
Compound_515	Cc1ccc(cc1)S(=O)(=O)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C	0.644	0.427	0.926	0.487	0.908	0.787	0.985	0.085	0.411	0.981	0.373
Compound_516	O=Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N=O	0.419	0.548	0.978	0.575	0.453	0.92	0.013	0.988	0.611	0.122	0.553
Compound_517	OC(=O)c1cc2c(o1)cccc2	0.217	0.387	0.828	0.494	0.004	0.058	0.833	0.533	0.373	0.132	0.333
Compound_518	O=S1(=O)OC2C(O1)OS(=O)(=O)O2	0.42	0.336	0.434	0.524	0.082	0.288	0.635	0.968	0.204	0.611	0.335
Compound_519	NS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)N	0.452	0.274	0.135	0.275	0.12	0.701	0.211	0.031	0.367	0.043	0.152
Compound_520	OCCOc1cccc(c1)O	0.613	0.12	0.464	0.63	0.763	0.081	0.603	0.281	0.085	0.231	0.22
Compound_521	Clc1ccc2c(c1)nc(cc2)C	0.885	0.547	0.92	0.556	0.811	0.499	0.952	0.821	0.998	0.929	0.754
Compound_522	ClC(C(=O)OC(C)(C)C)Cl	0.868	0.06	0.058	0.573	0.184	0.129	0.931	1.0	0.796	0.968	0.919
Compound_523	Cc1ccc2c(n1)[nH]ccc2=O	0.46	0.707	0.8	0.535	0.106	0.562	0.002	0.676	0.609	0.036	0.534
Compound_524	O=C1c2cc(ccc2C(=O)c2c1cccc2)Cc1ccc(cc1)Cc1ccccc1	0.862	0.775	0.891	0.61	0.944	0.97	0.967	0.95	0.944	0.786	0.994
Compound_525	Clc1nc(nc(n1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.776	0.58	0.994	0.684	0.92	0.846	0.917	0.95	0.785	0.53	0.913
Compound_526	O=c1ccocc1O	0.469	0.253	0.226	0.467	0.227	0.883	0.997	0.037	0.846	0.097	0.34
Compound_527	OCCNC(=O)c1ccccc1N	0.073	0.449	0.378	0.304	0.037	0.094	0.008	0.016	0.284	0.0	0.279
Compound_528	CCOC(=O)Cc1cccn1C	0.158	0.499	0.332	0.511	0.063	0.214	0.125	0.2	0.336	0.024	0.794
Compound_529	NC(C(=O)O)/C=C/OCC[NH3+]	0.128	0.137	0.013	0.174	0.165	0.007	0.004	0.008	0.128	0.012	0.347
Compound_530	Oc1ccc(c(c1)O)C	0.859	0.236	0.831	0.651	0.358	0.319	0.094	0.782	0.63	0.841	0.214
Compound_531	Cc1ccc(c(c1)S)S	0.664	0.355	0.834	0.645	0.357	0.653	0.992	0.994	0.946	0.998	0.647
Compound_532	OC(=O)c1cccc(c1)c1cccc(c1O)NN=C1C(=NN(C1=O)c1ccc(c(c1)C)C)C	0.57	0.68	0.774	0.444	0.737	0.828	0.987	0.783	0.41	0.988	0.512
Compound_533	Cc1cc(O)c(cc1C)C	0.721	0.084	0.941	0.606	0.25	0.577	0.621	0.99	0.923	0.982	0.43
Compound_534	C=CCOC(=O)c1c(C(=O)OCC=C)c(Br)c(c(c1Br)Br)Br	0.899	0.296	0.965	0.688	0.622	0.198	0.993	0.966	0.414	0.998	0.655
Compound_535	COc1ccc(cc1N)C(=O)Nc1ccc(cc1)C(=O)N	0.694	0.758	0.991	0.701	0.166	0.752	0.886	0.003	0.559	0.273	0.633
Compound_536	C[C@H]([C@@H](C(=O)N)N)O	0.007	0.149	0.001	0.219	0.019	0.004	0.0	0.005	0.118	0.037	0.25
Compound_537	CCC(=O)c1cc(OC)ccc1O	0.661	0.206	0.601	0.72	0.355	0.254	0.664	0.09	0.128	0.109	0.389
Compound_538	C=CN1CCNC1=O	0.032	0.336	0.052	0.372	0.063	0.012	0.001	0.984	0.48	0.011	0.311
Compound_539	CC(C(C(=O)O)(C)C)C	0.442	0.025	0.031	0.176	0.073	0.002	0.899	0.176	0.191	0.199	0.647
Compound_540	CC1OCCO1	0.767	0.151	0.354	0.524	0.036	0.078	0.962	0.426	0.361	0.897	0.748
Compound_541	CN1CCC(CC1)(O)c1ccccc1	0.03	0.354	0.055	0.147	0.011	0.042	0.0	0.003	0.248	0.001	0.052
Compound_542	C=Cc1ccc(cc1)Oc1ccccc1	0.954	0.746	0.673	0.605	0.52	0.932	0.989	0.913	0.885	0.991	0.801
Compound_543	CSS(=O)(=O)c1ccc(cc1)C	0.791	0.348	0.78	0.575	0.509	0.596	0.995	0.26	0.434	0.987	0.432
Compound_544	OC1CC2CC1CC2	0.844	0.348	0.056	0.448	0.137	0.062	0.917	0.323	0.251	0.922	0.135
Compound_545	COC(=O)c1ccc(cc1)c1ccc(cc1)C	0.809	0.583	0.946	0.741	0.138	0.552	0.999	0.226	0.554	0.358	0.545
Compound_546	Oc1cc(ccc1C(=O)c1ccccc1C(=O)O)N1CCCC1	0.939	0.59	0.255	0.667	0.924	0.309	0.986	0.927	0.451	0.072	0.422
Compound_547	OCC(c1ccccn1)CO	0.033	0.23	0.125	0.476	0.03	0.232	0.008	0.816	0.398	0.001	0.316
Compound_548	O=C[C@H]1CC[C@H]2C[C@@H]1C2(C)C	0.972	0.436	0.147	0.491	0.377	0.623	0.817	0.384	0.416	0.997	0.75
Compound_549	O=C1[C@@H](N)[C@@H]2N1C(=C(CS2)CSc1nnn(n1)C)C(=O)O	0.082	0.275	0.027	0.163	0.327	0.168	0.001	0.13	0.023	0.028	0.175
Compound_550	CNC(=O)CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.06	0.468	0.021	0.239	0.103	0.207	0.001	0.075	0.333	0.006	0.14
Compound_551	CNC(=O)CNC(=O)c1cc(cc(c1)N(=O)=O)C(=O)O	0.261	0.228	0.092	0.305	0.021	0.1	0.001	0.968	0.408	0.025	0.088
Compound_552	C1CCC(CC1)NC(=NC1CCCCC1)N1CCOCC1	0.058	0.245	0.03	0.408	0.095	0.506	0.013	0.111	0.224	0.629	0.105
Compound_553	OC(=O)C1=CC(=O)C(=O)C(=C(O)O)O1	0.525	0.272	0.11	0.249	0.277	0.236	0.932	0.577	0.161	0.318	0.559
Compound_554	O=C(n1cncc1)OC(C)(C)C	0.248	0.284	0.159	0.543	0.43	0.397	0.01	0.174	0.693	0.051	0.485
Compound_555	CCCCCc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.723	0.546	0.439	0.602	0.912	0.548	0.972	0.978	0.819	0.995	0.948
Compound_556	CCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.923	0.685	0.417	0.685	0.945	0.751	0.967	0.87	0.779	0.702	0.737
Compound_557	CCCCCc1ccc(cc1)C(=O)Cl	0.841	0.095	0.446	0.682	0.096	0.145	0.998	0.996	0.93	0.998	0.812
Compound_558	CCCCCCc1ccc(cc1)C=O	0.877	0.09	0.127	0.537	0.052	0.529	0.989	0.903	0.956	0.999	0.717
Compound_559	CCOC(=O)C(SC)(C)C	0.461	0.079	0.09	0.622	0.075	0.029	0.995	0.444	0.567	0.803	0.875
Compound_560	CN(C(=S)SC(c1ccccc1)SC(=S)N(C)C)C	0.346	0.213	0.281	0.491	0.493	0.733	0.642	0.027	0.801	0.99	0.277
Compound_561	O=C1c2c(cccc2C(=O)c2c1cccc2NC(=O)c1ccccc1)Nc1nc(nc(n1)c1ccccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.727	0.606	1.0	0.844	0.896	0.841	0.752	0.97	0.781	0.095	0.91
Compound_562	COCc1cnc(nc1N)CC	0.189	0.376	0.757	0.481	0.035	0.084	0.0	0.179	0.724	0.01	0.12
Compound_563	CCCCOCNC(=O)NCOCCCC	0.137	0.146	0.156	0.325	0.069	0.028	0.004	0.039	0.668	0.179	0.272
Compound_564	CCCC(=O)c1ccc(cc1)Br	0.951	0.099	0.551	0.565	0.163	0.599	0.957	0.509	0.455	0.99	0.5
Compound_565	O=C(c1ccccc1)OCCSc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.639	0.541	0.986	0.773	0.797	0.688	0.916	0.756	0.504	0.668	0.89
Compound_566	CSc1nc(Cl)ccn1	0.607	0.303	0.762	0.597	0.206	0.243	0.682	0.291	0.76	0.349	0.169
Compound_567	CCOc1ccc2c3c1c(OC)ccc3c(=O)n(c2=O)C	0.674	0.86	0.923	0.634	0.374	0.929	0.808	0.248	0.585	0.106	0.534
Compound_568	N[C@H](C(=O)O)CSCSC[C@@H](C(=O)O)N	0.026	0.064	0.016	0.192	0.441	0.16	0.001	0.008	0.052	0.017	0.266
Compound_569	O=Cc1cscc1	0.78	0.447	0.246	0.524	0.192	0.643	0.999	0.033	0.842	0.987	0.748
Compound_570	OCCNc1ccc(cc1)O	0.276	0.336	0.824	0.381	0.5	0.071	0.001	0.211	0.668	0.002	0.283
Compound_571	COc1ccc(cc1N)S(=O)(=O)F	0.404	0.298	0.981	0.658	0.149	0.47	0.317	0.13	0.673	0.335	0.531
Compound_572	OCN(C(=O)OC(C)C)CO	0.281	0.146	0.031	0.501	0.024	0.047	0.196	0.211	0.407	0.023	0.263
Compound_573	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1nc(nc(n1)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.795	0.586	0.984	0.677	0.93	0.833	0.815	0.923	0.735	0.136	0.976
Compound_574	OC(=O)c1cc(C)cc(c1)C	0.343	0.087	0.357	0.238	0.042	0.068	0.851	0.315	0.749	0.038	0.055
Compound_575	OC[C@H]1O[C@@H](O[C@@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O	0.339	0.418	0.093	0.561	0.671	0.637	0.273	0.07	0.381	0.203	0.3
Compound_576	Cc1cc(cc(c1)C(=O)O)C(=O)O	0.417	0.097	0.203	0.316	0.03	0.076	0.738	0.406	0.749	0.023	0.135
Compound_577	CCOc1c(OCC)c(OCC)c(c2c1COC2=O)N(=O)=O	0.527	0.55	0.982	0.606	0.703	0.651	0.938	0.876	0.427	0.988	0.885
Compound_578	NCC(=O)c1ccc(c(c1)O)O	0.512	0.135	0.149	0.391	0.3	0.332	0.007	0.535	0.124	0.001	0.176
Compound_579	OC(=O)c1occ(c(=O)c1)O	0.315	0.243	0.1	0.325	0.368	0.841	0.957	0.083	0.744	0.318	0.156
Compound_580	OC(=O)c1ccc(cc1)F	0.748	0.103	0.262	0.409	0.054	0.032	0.978	0.101	0.321	0.109	0.087
Compound_581	C=C1CCC(CC1)C(=C)C	0.99	0.312	0.305	0.508	0.231	0.01	0.982	0.948	0.899	0.998	0.826
Compound_582	CC(=O)CS(=O)(=O)C	0.704	0.128	0.095	0.5	0.055	0.031	0.968	0.864	0.461	0.533	0.271
Compound_583	BrCC(=O)c1cccc(c1)OC	0.698	0.172	0.829	0.803	0.822	0.822	0.974	0.49	0.403	0.534	0.838
Compound_584	NC(=NNCCOc1c(Cl)cccc1Cl)N	0.195	0.45	0.452	0.517	0.381	0.543	0.002	0.147	0.337	0.002	0.215
Compound_585	OCNc1nc(NCO)nc(n1)N	0.539	0.25	0.357	0.452	0.114	0.047	0.0	0.065	0.762	0.001	0.251
Compound_586	OCC(NC(=O)C(=C)C)(CO)CO	0.052	0.216	0.096	0.286	0.03	0.019	0.092	0.253	0.358	0.031	0.5
Compound_587	O=Cc1cccnc1	0.218	0.208	0.212	0.509	0.013	0.073	0.009	0.005	0.577	0.586	0.473
Compound_588	CCCCCc1cc(O)cc(c1)O	0.952	0.141	0.495	0.554	0.629	0.098	0.951	0.958	0.901	0.737	0.43
Compound_589	CCCCCCCc1cc(O)cc(c1)O	0.975	0.2	0.495	0.554	0.629	0.098	0.951	0.958	0.907	0.896	0.641
Compound_590	O=C(C(=O)O)Nc1ccccc1	0.759	0.409	0.624	0.557	0.141	0.028	0.768	0.658	0.119	0.038	0.299
Compound_591	O=C(C(F)(F)F)Oc1ccccc1	0.8	0.179	0.727	0.788	0.692	0.026	0.87	0.573	0.424	0.853	0.492
Compound_592	O=C(c1ccc(c(c1)N)N)c1ccc(c(c1)N)N	0.831	0.807	0.827	0.629	0.366	0.512	0.982	0.508	0.911	0.988	0.994
Compound_593	O=C1C=CC(=Nc2ccc(cc2)O)C=C1	0.317	0.629	0.948	0.77	0.948	0.912	0.787	0.965	0.947	0.754	0.832
Compound_594	CCCSC(C)C	0.632	0.07	0.359	0.536	0.172	0.025	0.995	0.526	0.672	0.997	0.864
Compound_595	C=CCCCCCCCCC(=O)C	0.982	0.02	0.275	0.591	0.231	0.014	0.979	0.908	0.372	1.0	0.905
Compound_596	COc1cc(OC)cc(c1)O	0.919	0.137	0.827	0.699	0.524	0.033	0.926	0.013	0.788	0.05	0.19
Compound_597	CNCCc1ccc(c(c1)O)O	0.093	0.257	0.049	0.228	0.08	0.032	0.001	0.506	0.109	0.002	0.006
Compound_598	c1ccc(cc1)C#Cc1ccccc1	0.808	0.59	0.763	0.565	0.174	0.918	0.999	0.927	0.897	0.998	0.779
Compound_599	COC(C(=O)OC)C(=O)OC	0.721	0.057	0.461	0.511	0.039	0.045	0.893	0.893	0.382	0.104	0.793
Compound_600	COC(C(=O)N)C(=O)N	0.092	0.149	0.041	0.223	0.005	0.015	0.354	0.02	0.353	0.092	0.306
Compound_601	COc1c(Cl)ncnc1Cl	0.662	0.326	0.977	0.584	0.107	0.263	0.365	0.278	0.971	0.92	0.568
Compound_602	COc1c(N)ncnc1Cl	0.355	0.396	0.93	0.669	0.083	0.233	0.22	0.867	0.951	0.929	0.182
Compound_603	COc1c(OC)ncnc1N	0.3	0.322	0.886	0.608	0.055	0.167	0.036	0.883	0.946	0.036	0.046
Compound_604	COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.12	0.43	0.329	0.299	0.096	0.447	0.03	0.156	0.165	0.202	0.154
Compound_605	OC(=O)c1ccccc1C(=O)c1cccc2c1cccc2	0.821	0.52	0.659	0.447	0.815	0.887	0.989	0.814	0.528	0.37	0.884
Compound_606	CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])C	0.953	0.375	0.985	0.5	0.465	0.602	0.913	0.996	0.417	0.697	0.206
Compound_607	OCCc1cccc(c1)OC	0.105	0.122	0.946	0.584	0.271	0.016	0.891	0.332	0.102	0.009	0.125
Compound_608	ON=C(c1cccc(c1)N(=O)=O)N	0.877	0.248	0.789	0.567	0.084	0.132	0.807	0.392	0.603	0.547	0.65
Compound_609	O=C1CCCCCC1	0.943	0.123	0.32	0.482	0.133	0.03	0.943	0.683	0.355	0.999	0.724
Compound_610	COC(=O)CCCCCCCCCCCCC(=O)OC	0.912	0.002	0.296	0.58	0.078	0.021	0.996	0.948	0.196	0.913	0.84
Compound_611	O=C1CCCCCCC1	0.976	0.1	0.32	0.482	0.05	0.056	0.988	0.683	0.382	0.999	0.49
Compound_612	O=C(CCC(=O)O)CCC(=O)O	0.492	0.036	0.095	0.109	0.058	0.034	0.265	0.11	0.227	0.347	0.123
Compound_613	Brc1cc2OCOc2cc1C	0.834	0.288	0.715	0.644	0.677	0.603	0.973	0.139	0.443	0.998	0.811
Compound_614	CCCCC(=O)CCCC	0.981	0.034	0.315	0.548	0.059	0.024	0.993	0.667	0.543	1.0	0.912
Compound_615	Cc1cc(C)c(c(c1)C)S(=O)(=O)n1cncc1	0.237	0.28	0.906	0.611	0.345	0.499	0.07	0.081	0.651	0.894	0.332
Compound_616	Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O	0.54	0.624	0.588	0.321	0.862	0.508	0.378	0.324	0.435	0.048	0.747
Compound_617	CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O	0.955	0.399	0.895	0.652	0.949	0.357	0.967	0.955	0.814	0.983	0.918
Compound_618	OC(=O)Cc1c(c2ccccc2)c(nn1c1ccccc1)c1ccccc1	0.345	0.301	0.195	0.38	0.926	0.72	0.983	0.286	0.473	0.003	0.551
Compound_619	N#CCc1c(c2ccccc2)c(nn1c1ccccc1)c1ccccc1	0.677	0.413	0.65	0.683	0.973	0.836	0.861	0.869	0.901	0.084	0.938
Compound_620	OCNC(=O)OCC	0.163	0.052	0.3	0.334	0.028	0.021	0.009	0.031	0.128	0.065	0.341
Compound_621	CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C	0.931	0.098	0.374	0.49	0.059	0.045	0.857	0.101	0.621	0.774	0.923
Compound_622	Clc1ccc(cc1)C(=O)c1ccc(cc1Cl)N(=O)=O	0.944	0.633	0.781	0.731	0.843	0.686	0.992	0.934	0.535	0.998	0.953
Compound_623	ClC(=O)c1cc(Cl)c(c(c1O)Cl)Cl	0.902	0.211	0.941	0.764	0.804	0.647	0.873	0.999	0.584	0.978	0.828
Compound_624	Clc1ccc(cc1)C(=O)c1ccc(cc1Cl)N	0.796	0.593	0.8	0.696	0.812	0.923	0.995	0.943	0.641	0.985	0.982
Compound_625	ClCc1ccc(cc1Cl)N(=O)=O	0.945	0.128	0.874	0.723	0.833	0.27	0.999	0.995	0.784	0.997	0.927
Compound_626	Clc1ccc(c(c1)Cl)Cc1ccc(cc1Cl)N(=O)=O	0.93	0.52	0.831	0.74	0.957	0.739	0.997	0.968	0.468	1.0	0.969
Compound_627	CCCCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1cccc2)c1c(C)n(c2c1cccc2)CCCC	0.661	0.708	0.634	0.539	0.928	0.823	0.999	0.666	0.381	0.099	0.809
Compound_628	CCCCCCCCn1c2ccccc2c(c1C)C1(OC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)c1c(C)n(c2c1cccc2)CCCCCCCC	0.627	0.734	0.506	0.561	0.853	0.696	0.999	0.943	0.417	0.994	0.905
Compound_629	O=C1OCC(=O)OC1	0.851	0.165	0.323	0.606	0.02	0.055	0.676	0.97	0.472	0.821	0.658
Compound_630	O=C/C(=C/Cc1ccccc1)/c1ccccc1	0.626	0.702	0.804	0.598	0.202	0.872	1.0	0.971	0.908	0.998	0.988
Compound_631	CC(Oc1cccc2c1cccc2)(C)C	0.765	0.61	0.537	0.663	0.349	0.119	0.386	0.568	0.866	0.998	0.916
Compound_632	CC1=CC(CCC1)(C)C	0.963	0.121	0.811	0.624	0.29	0.055	0.95	0.922	0.949	0.99	0.652
Compound_633	NC(=O)NNc1ccc(cc1)C	0.461	0.339	0.787	0.337	0.119	0.252	0.965	0.003	0.504	0.054	0.19
Compound_634	COC(=O)CCCSCCCC(=O)OC	0.442	0.012	0.173	0.598	0.293	0.028	0.986	0.927	0.396	0.958	0.935
Compound_635	COC(=O)c1cc(OC)c(c(c1N)OC)OC	0.249	0.31	0.983	0.555	0.269	0.372	0.945	0.014	0.532	0.061	0.352
Compound_636	ClCC=C(C)C	0.928	0.177	0.752	0.717	0.292	0.007	0.993	0.997	0.984	0.984	0.98
Compound_637	OCCC(=O)O	0.431	0.124	0.023	0.138	0.098	0.033	0.416	0.388	0.101	0.006	0.103
Compound_638	CCOc1cc(OCC)cc(c1)Cl	0.719	0.182	0.835	0.659	0.759	0.142	0.93	0.558	0.709	0.897	0.462
Compound_639	COc1c(Cl)ccc(c1Cl)Cl	0.914	0.172	0.931	0.656	0.523	0.53	0.99	0.53	0.837	0.99	0.752
Compound_640	OCCOc1ccc(cc1)NC(=O)C	0.089	0.37	0.22	0.44	0.359	0.312	0.046	0.033	0.188	0.01	0.053
Compound_641	CCC(c1cc(Cc2cc(cc(c2O)C(CC)(C)C)C(CC)(C)C)c(c(c1)C(CC)(C)C)O)(C)C	0.648	0.494	0.128	0.571	0.869	0.993	0.405	0.539	0.907	0.991	0.715
Compound_642	N#Cc1cc(O)c(c2c1cccc2)N	0.876	0.794	0.994	0.602	0.871	0.478	0.997	0.991	0.711	0.991	1.0
Compound_643	Cc1cc(c(s1)C(=O)C)C	0.649	0.41	0.629	0.57	0.092	0.425	0.963	0.62	0.644	0.989	0.663
Compound_644	O=C1CN=C(N1)N	0.021	0.34	0.364	0.351	0.007	0.068	0.0	0.021	0.377	0.009	0.228
Compound_645	O=C1CNC(=S)N1	0.071	0.341	0.33	0.302	0.029	0.071	0.0	0.096	0.596	0.291	0.411
Compound_646	Cc1ccc(cc1)C(=O)C(C)C	0.792	0.094	0.645	0.532	0.029	0.254	0.639	0.088	0.232	0.986	0.459
Compound_647	NCCNc1cccc2c1c(ccc2)S(=O)(=O)O	0.32	0.383	0.846	0.291	0.313	0.595	0.264	0.407	0.332	0.01	0.522
Compound_648	C[C@@H]1CCC[C@@H]([NH2+]1)C	0.036	0.155	0.228	0.485	0.006	0.038	0.001	0.869	0.673	0.078	0.017
Compound_649	O=C1CCNC(=O)N1	0.091	0.166	0.063	0.201	0.015	0.018	0.0	0.104	0.407	0.005	0.13
Compound_650	Nc1ncnc(n1)N	0.455	0.186	0.942	0.543	0.101	0.05	0.001	0.167	0.905	0.473	0.283
Compound_651	Cc1cc(O)cc(c1)O	0.903	0.211	0.869	0.598	0.294	0.034	0.543	0.894	0.921	0.272	0.093
Compound_652	O=N(=O)c1cc(ccc1N)S(=O)(=O)[O-]	0.944	0.251	0.905	0.444	0.489	0.527	0.237	0.997	0.403	0.569	0.315
Compound_653	Cc1ccc(c(c1)N(=O)=O)C(=O)Cl	0.938	0.188	0.85	0.732	0.301	0.291	0.999	0.99	0.726	0.993	0.914
Compound_654	Nc1cc(cc(c1)N)N(=O)=O	0.905	0.188	0.972	0.524	0.045	0.153	0.921	0.972	0.77	0.896	0.809
Compound_655	OC(=O)c1c(Cl)cc(cc1Cl)Cl	0.631	0.08	0.285	0.464	0.619	0.263	0.991	0.747	0.538	0.915	0.391
Compound_656	Clc1ccc(cc1)n1c(C)ccc1C	0.813	0.532	0.136	0.547	0.619	0.789	1.0	0.782	0.866	0.513	0.417
Compound_657	CCCC(=O)C(=O)OCC	0.649	0.02	0.457	0.643	0.008	0.021	0.993	0.138	0.046	0.931	0.796
Compound_658	CCc1cc(Cc2cc(C(C)C)c(c(c2)C(C)C)N)cc(c1N)CC	0.622	0.473	0.804	0.406	0.382	0.919	0.984	0.397	0.886	0.965	0.891
Compound_659	CNC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3	0.549	0.619	0.604	0.157	0.26	0.665	0.888	0.248	0.363	0.115	0.215
Compound_660	OC(=O)CCN(=O)=O	0.111	0.06	0.092	0.191	0.086	0.057	0.044	0.433	0.378	0.047	0.398
Compound_661	CCOC(=O)/C=C/c1ccc(cc1)N	0.893	0.271	0.95	0.809	0.475	0.921	0.995	0.842	0.727	0.447	0.613
Compound_662	Nc1cnccn1	0.249	0.35	0.707	0.432	0.15	0.031	0.003	0.007	0.95	0.698	0.068
Compound_663	C1CCSCS1	0.588	0.167	0.267	0.498	0.418	0.28	0.967	0.574	0.49	0.991	0.5
Compound_664	CN(C1CCNCC1)C	0.05	0.2	0.001	0.169	0.003	0.018	0.0	0.214	0.198	0.003	0.025
Compound_665	O=C1C=CC(=O)N1c1ccc(c2c1cccc2)Nc1ccccc1	0.838	0.792	0.9	0.652	0.698	0.806	0.981	0.899	0.724	0.962	0.828
Compound_666	NC1CCN(CC1)Cc1ccccc1	0.086	0.327	0.027	0.096	0.002	0.28	0.0	0.02	0.476	0.29	0.019
Compound_667	CCCCOc1cc(N2CCOCC2)c(cc1[N+]#N)OCCCC	0.412	0.629	0.342	0.597	0.371	0.363	0.071	0.762	0.426	0.03	0.522
Compound_668	OC(=O)CCNCCC(=O)O	0.006	0.082	0.015	0.117	0.027	0.003	0.001	0.015	0.12	0.018	0.135
Compound_669	COCCNc1c(C)cccc1C	0.32	0.387	0.927	0.446	0.04	0.014	0.008	0.039	0.565	0.003	0.108
Compound_670	C1CNCCNC1	0.031	0.188	0.034	0.333	0.067	0.032	0.0	0.032	0.18	0.023	0.252
Compound_671	O=N(=O)NCCNN(=O)=O	0.234	0.112	0.354	0.393	0.056	0.154	0.002	0.949	0.293	0.322	0.662
Compound_672	OC(=O)c1c(N)cccc1N(=O)=O	0.588	0.208	0.71	0.32	0.086	0.122	0.219	0.956	0.529	0.209	0.767
Compound_673	NCCCCC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1	0.863	0.436	0.001	0.279	0.664	0.908	0.201	0.005	0.228	0.122	0.514
Compound_674	CCCOCOCCC	0.699	0.035	0.397	0.536	0.044	0.037	0.995	0.25	0.687	0.999	0.773
Compound_675	CCOP(=O)(OCC)OCC#N	0.939	0.171	0.818	0.533	0.074	0.052	0.783	0.728	0.459	0.342	0.676
Compound_676	N#CCCCC(=C)C	0.958	0.174	0.433	0.556	0.282	0.017	0.927	0.994	0.765	0.731	0.95
Compound_677	N#CCCCC(=C)CCCC#N	0.991	0.308	0.259	0.55	0.508	0.047	0.994	0.994	0.778	0.986	0.975
Compound_678	O=N(=O)c1ccc2c(c1)n[nH]c2Cl	0.716	0.484	0.995	0.48	0.78	0.641	0.987	0.97	0.764	0.961	0.928
Compound_679	CCCN(c1ccc(cc1)[N+]#N)CCC	0.787	0.428	0.554	0.54	0.143	0.704	0.333	0.764	0.872	0.934	0.58
Compound_680	CC[C@@H](OS(=O)(=O)C)C	0.794	0.105	0.205	0.505	0.016	0.045	0.998	0.544	0.342	0.973	0.255
Compound_681	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)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	0.97	1.0	0.095	0.984	0.777	0.943	0.31	0.165	0.377	0.869	0.153
Compound_682	CCCCCCc1ccc(cc1)C(=O)Cl	0.87	0.106	0.446	0.682	0.128	0.153	0.991	0.996	0.96	1.0	0.859
Compound_683	CCCCCCCc1ccc(cc1)C(=O)Cl	0.905	0.106	0.446	0.682	0.128	0.153	0.991	0.996	0.964	1.0	0.859
Compound_684	CCCCCCCCc1ccc(cc1)C(=O)Cl	0.911	0.106	0.446	0.682	0.128	0.153	0.991	0.996	0.988	1.0	0.859
Compound_685	CNc1nnc(s1)C(C)(C)C	0.182	0.444	0.712	0.444	0.042	0.244	0.012	0.228	0.402	0.394	0.357
Compound_686	CC(=O)Nc1ccc(c(c1)Cl)NC(=O)C	0.845	0.488	0.759	0.685	0.322	0.517	0.998	0.291	0.73	0.899	0.5
Compound_687	CC(=CCn1ccc2c1cccc2)C	0.693	0.518	0.963	0.661	0.117	0.435	0.68	0.975	0.895	0.663	0.537
Compound_688	Nc1cc(C)c(c(c1)S(=O)(=O)O)C	0.512	0.195	0.862	0.242	0.431	0.648	0.895	0.015	0.429	0.01	0.129
Compound_689	CC(=O)O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)C)C)C	0.656	0.917	0.077	0.618	0.779	0.851	0.058	0.598	0.268	0.136	0.565
Compound_690	Cc1ccc2c(c1)n(=O)nc(n2)N(C)C	0.151	0.719	0.45	0.399	0.342	0.391	0.044	0.149	0.819	0.988	0.654
Compound_691	NCCOc1ccc(cc1)O	0.235	0.242	0.453	0.555	0.416	0.471	0.028	0.047	0.59	0.001	0.052
Compound_692	CCOC(=O)/C=C/c1ccccc1OCC	0.784	0.274	0.93	0.773	0.26	0.147	0.43	0.93	0.637	0.986	0.471
Compound_693	Brc1ccc2c(c1)ccc1c2ccc2c1ccc(c2)Br	0.996	0.567	0.944	0.601	0.612	0.642	0.998	0.786	0.856	1.0	0.918
Compound_694	COc1ccc(cc1Cl)Br	0.965	0.176	0.866	0.734	0.645	0.608	0.94	0.182	0.596	0.993	0.921
Compound_695	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	0.754	0.007	0.188	0.131	0.118	0.034	0.995	0.13	0.077	0.901	0.169
Compound_696	CCCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.072	0.022	0.997	0.133	0.586	0.999	0.833
Compound_697	O=C=NCCCCCCn1c(=O)oc(=O)n(c1=O)CCCCCCN=C=O	0.326	0.29	0.33	0.411	0.072	0.802	0.447	0.747	0.67	0.521	0.53
Compound_698	Oc1cccc(c1)Oc1nc(N)nc(n1)Cl	0.68	0.528	0.901	0.691	0.515	0.231	0.025	0.457	0.591	0.077	0.792
Compound_699	S=c1[nH]nc(s1)SCCCCSc1n[nH]c(=S)s1	0.497	0.304	0.114	0.429	0.614	0.638	0.184	0.031	0.536	0.963	0.65
Compound_700	CCCc1ccc(cc1)OC(=O)c1ccc(cc1)OC	0.788	0.724	0.537	0.689	0.93	0.843	0.974	0.223	0.717	0.341	0.294
Compound_701	CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC	0.931	0.733	0.546	0.672	0.939	0.931	0.942	0.912	0.722	0.98	0.792
Compound_702	CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)C	0.863	0.69	0.516	0.664	0.852	0.953	0.957	0.792	0.493	0.927	0.572
Compound_703	CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)CCC	0.894	0.69	0.537	0.661	0.852	0.953	0.957	0.744	0.731	0.927	0.572
Compound_704	COc1ccc(cc1N(=O)=O)NC(=O)C	0.378	0.313	0.799	0.601	0.495	0.793	0.356	0.671	0.725	0.746	0.372
Compound_705	CCc1ccc(cc1)C(=O)C1CC1	0.763	0.294	0.256	0.53	0.07	0.224	0.64	0.542	0.431	0.991	0.749
Compound_706	OCCOCCOCCOCCOC(C)C	0.604	0.13	0.085	0.478	0.156	0.215	0.344	0.36	0.378	0.764	0.473
Compound_707	N#Cc1ccc(cc1)c1ccc(cc1)C	0.976	0.57	0.815	0.781	0.652	0.117	0.976	0.656	0.629	0.938	0.943
Compound_708	CC(=O)Nc1ccc(c(c1)C(=O)O)N	0.236	0.339	0.102	0.37	0.073	0.082	0.242	0.018	0.534	0.006	0.154
Compound_709	CCC(c1cc(ccc1OCC(=O)Nc1ccc(c(c1)N)Cl)C(CC)(C)C)(C)C	0.52	0.627	0.98	0.651	0.43	0.855	0.711	0.517	0.648	0.215	0.357
Compound_710	CCCCCCCCCCCC(=O)c1ccc(cc1)C	0.904	0.118	0.509	0.526	0.058	0.412	0.878	0.857	0.334	0.999	0.761
Compound_711	O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(CP(=O)(O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.883	0.638	0.402	0.566	0.206	0.585	0.008	0.11	0.462	0.16	0.463
Compound_712	CN(CCN1CCN(CC1)C)CCN(C)C	0.14	0.317	0.006	0.129	0.018	0.014	0.002	0.647	0.551	0.011	0.016
Compound_713	CCCCOP(=O)(O)O	0.841	0.043	0.035	0.376	0.049	0.034	0.982	0.006	0.639	0.132	0.28
Compound_714	Clc1cocc1	0.725	0.262	0.669	0.57	0.279	0.453	0.991	0.416	0.931	0.995	0.82
Compound_715	CCCCCCCCCCCCCCCCCC(=O)N(CCC(=O)O)CCC(=O)O	0.44	0.107	0.155	0.168	0.039	0.396	0.82	0.05	0.267	0.109	0.267
Compound_716	CCCCSc1ncnc2c1[nH]cn2	0.465	0.559	0.637	0.4	0.429	0.7	0.003	0.414	0.552	0.401	0.57
Compound_717	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.846	0.782	1.0	0.999	0.986	1.0	0.94
Compound_718	NCc1cccc(c1)OC	0.221	0.089	0.563	0.653	0.012	0.098	0.007	0.011	0.249	0.084	0.052
Compound_719	CC(Br)(C)C	0.897	0.065	0.428	0.624	0.129	0.013	0.987	0.952	0.945	0.999	0.84
Compound_720	CCCCCCCCCCCCCOC(=O)CCS	0.818	0.046	0.087	0.729	0.242	0.521	1.0	0.794	0.773	0.993	0.816
Compound_721	CCCCCCCCCCCCCOC(=O)CS	0.885	0.051	0.06	0.709	0.225	0.332	0.998	0.465	0.83	0.983	0.872
Compound_722	CCCCCCCCCCCc1nccn1CCc1nc(N)nc(n1)N	0.248	0.62	0.748	0.502	0.686	0.869	0.47	0.332	0.836	0.302	0.5
Compound_723	CCc1nc(cn1CCc1nc(N)nc(n1)N)C	0.138	0.601	0.826	0.496	0.312	0.353	0.003	0.57	0.856	0.106	0.367
Compound_724	CCC(Br)(C)C	0.878	0.088	0.287	0.631	0.172	0.013	0.987	0.93	0.786	0.999	0.81
Compound_725	COc1ccc(cc1C)N(=O)=O	0.919	0.271	0.895	0.734	0.5	0.783	0.995	0.875	0.7	0.98	0.932
Compound_726	OC(C(Br)(Br)Br)O	0.772	0.07	0.135	0.579	0.087	0.154	0.828	0.063	0.825	0.469	0.952
Compound_727	CC1(C)OC1(C)C	0.85	0.168	0.057	0.505	0.129	0.031	0.85	0.629	0.723	0.999	0.866
Compound_728	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccccc1c1ccc(cc1)C(C)C	0.763	0.545	0.738	0.737	0.607	0.87	0.91	0.724	0.394	0.279	0.159
Compound_729	CCC(c1cc(ccc1OCCCC(=O)Cl)C(CC)(C)C)(C)C	0.454	0.347	0.523	0.72	0.703	0.44	0.224	0.935	0.674	0.954	0.767
Compound_730	CCC(c1cc(ccc1OCCCC(=O)O)C(CC)(C)C)(C)C	0.212	0.287	0.423	0.466	0.606	0.884	0.136	0.439	0.632	0.124	0.054
Compound_731	CC(=O)CCCC(O)(C)C	0.706	0.056	0.054	0.504	0.076	0.038	0.669	0.288	0.397	0.047	0.234
Compound_732	CC(COC(=O)CC(=O)OCC(C)C)C	0.847	0.025	0.111	0.639	0.144	0.059	0.959	0.857	0.552	0.828	0.853
Compound_733	O=CCCCC(OC)OC	0.652	0.007	0.273	0.464	0.025	0.246	0.997	0.952	0.435	0.229	0.646
Compound_734	COC(=O)c1cccc(c1)Oc1ccccc1	0.731	0.682	0.801	0.612	0.401	0.231	0.969	0.035	0.538	0.422	0.446
Compound_735	Clc1ccc(c(c1)C(=O)O)Cl	0.515	0.08	0.378	0.462	0.619	0.288	0.981	0.264	0.617	0.915	0.391
Compound_736	CCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.935	0.659	0.417	0.685	0.945	0.751	0.967	0.87	0.805	0.98	0.836
Compound_737	CCCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.952	0.659	0.417	0.685	0.945	0.751	0.967	0.87	0.835	0.98	0.836
Compound_738	ClC(C(=O)c1ccc(cc1)C(C)(C)C)Cl	0.974	0.136	0.478	0.568	0.722	0.968	0.684	0.993	0.581	0.995	0.761
Compound_739	OC(=O)CCN1C(=O)N(C(C1=O)(C)C)CCC(=O)O	0.043	0.411	0.139	0.104	0.094	0.059	0.003	0.122	0.261	0.038	0.289
Compound_740	COc1cc(ccc1N(=O)=O)C(=O)O	0.459	0.205	0.231	0.371	0.49	0.476	0.99	0.972	0.548	0.885	0.819
Compound_741	COC(=O)c1cc(OC)c(c(c1N(=O)=O)OC)OC	0.708	0.311	0.945	0.599	0.646	0.624	0.937	0.585	0.471	0.824	0.886
Compound_742	OCCCCCCCCBr	0.917	0.211	0.115	0.637	0.24	0.104	0.97	0.454	0.057	0.981	0.918
Compound_743	O=C1OC(=O)c2c3c1cccc3ccc2Cl	0.793	0.37	0.978	0.633	0.707	0.575	0.992	0.833	0.733	0.231	0.893
Compound_744	ClCCn1c(=O)[nH]c2c(c1=O)cccc2	0.552	0.399	0.958	0.55	0.675	0.241	0.586	0.833	0.896	0.036	0.533
Compound_745	Cc1cccc(c1)N(C(=S)Oc1ccc2c(c1)C1CCC2C1)C	0.897	0.792	0.32	0.567	0.226	0.949	0.203	0.662	0.738	0.999	0.096
Compound_746	CCOC(=O)c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1	0.565	0.686	0.982	0.722	0.968	0.566	0.997	0.139	0.531	0.887	0.604
Compound_747	Clc1sc(c(n1)Cl)Cl	0.861	0.539	0.956	0.604	0.305	0.56	0.977	0.95	0.973	0.951	0.599
Compound_748	CC(=O)N1CN(CN(CN(C1)N(=O)=O)C(=O)C)N(=O)=O	0.182	0.282	0.235	0.51	0.051	0.149	0.005	0.489	0.605	0.938	0.555
Compound_749	O=NN1CN(CN(CN(C1)C(=O)C)N(=O)=O)C(=O)C	0.181	0.282	0.198	0.472	0.051	0.149	0.005	0.533	0.605	0.938	0.555
Compound_750	CSc1ccc2c(c1)sc(n2)N	0.819	0.678	0.989	0.776	0.387	0.687	0.458	0.733	0.744	0.815	0.378
Compound_751	COc1ccc(c(c1)N)C	0.505	0.192	0.963	0.65	0.342	0.44	0.976	0.195	0.752	0.9	0.766
Compound_752	CC1(C)CCC(C1)(C)C	0.949	0.222	0.307	0.522	0.15	0.107	0.93	0.807	0.84	0.989	0.652
Compound_753	CCCCc1ncc(nc1C)C	0.28	0.573	0.39	0.507	0.124	0.211	0.008	0.642	0.938	0.12	0.437
Compound_754	O=C(CC(C)(C)C)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C	0.976	1.0	0.013	0.958	0.478	0.909	0.026	0.007	0.317	0.219	0.102
Compound_755	NCCc1c[nH]c2c1cc(O)c(c2)O	0.234	0.466	0.528	0.321	0.648	0.651	0.003	0.226	0.285	0.002	0.249
Compound_756	NNC(=O)CCSSCCC(=O)NN	0.136	0.07	0.622	0.391	0.156	0.207	0.19	0.109	0.511	0.224	0.489
Compound_757	CC(CCOC(=O)c1cccnc1)C	0.195	0.287	0.971	0.541	0.021	0.035	0.075	0.002	0.093	0.005	0.078
Compound_758	[O-]C(=O)C1(CCC1)c1ccc(cc1)Cl	0.335	0.234	0.484	0.506	0.725	0.613	0.986	0.432	0.17	0.556	0.587
Compound_759	ClCCCOP(OCCCCl)OCCCCl	0.847	0.246	0.199	0.647	0.552	0.138	0.997	0.979	0.062	0.993	0.81
Compound_760	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(C#N)cc(cc1N(=O)=O)N(=O)=O)Cc1ccccc1	0.772	0.654	0.701	0.561	0.884	0.507	0.843	0.782	0.649	0.903	0.81
Compound_761	COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1	0.272	0.779	0.799	0.103	0.044	0.682	0.012	0.009	0.274	0.074	0.852
Compound_762	c1ccc(nc1)n1cccc1	0.455	0.588	0.135	0.511	0.139	0.641	0.065	0.106	0.978	0.442	0.384
Compound_763	CC(=C)COCCOCC(=C)C	0.931	0.144	0.166	0.546	0.378	0.107	0.986	0.635	0.796	0.997	0.929
Compound_764	NCCCOCCCCCC(C)C	0.223	0.109	0.196	0.403	0.016	0.021	0.006	0.01	0.103	0.156	0.102
Compound_765	Nc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)N	0.91	0.685	0.952	0.596	0.938	0.989	0.999	0.134	0.523	0.033	0.97
Compound_766	COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=O)Nc1c2cccc1)C	0.633	0.759	0.101	0.303	0.345	0.45	0.364	0.562	0.328	0.121	0.631
Compound_767	Nc1nc[nH]c1C#N	0.337	0.371	0.398	0.392	0.293	0.758	0.001	0.198	0.571	0.584	0.795
Compound_768	O=C1OC(c2c1cccc2)(c1cc(C)c(cc1C)O)c1cc(C)c(cc1C)O	0.904	0.651	0.977	0.6	0.995	0.997	0.906	0.638	0.464	0.984	0.928
Compound_769	CC(=O)Nc1cccc2c1C(=O)c1cccc3c1c2ns3	0.632	0.669	0.967	0.764	0.475	0.781	0.997	0.986	0.811	0.843	0.668
Compound_770	CC(c1c(O)ccc(c1C)Cl)C	0.692	0.11	0.764	0.672	0.614	0.141	0.594	0.835	0.534	0.98	0.606
Compound_771	Oc1cc(C(C)C)c(c(c1)C)Cl	0.702	0.11	0.372	0.635	0.561	0.15	0.801	0.053	0.634	0.98	0.606
Compound_772	CC(c1c(O)c(Cc2cc(Cl)c(c(c2O)C(C)C)C)cc(c1C)Cl)C	0.614	0.4	0.564	0.688	0.846	0.659	0.382	0.875	0.732	0.987	0.784
Compound_773	Oc1cc(C(C)C)c(c(c1Cc1c(O)cc(c(c1C)Cl)C(C)C)C)Cl	0.668	0.392	0.861	0.665	0.864	0.687	0.26	0.947	0.589	0.986	0.813
Compound_774	c1ccc(cc1)c1cc2ccc3c4c2c(c1)ccc4ccc3	0.988	0.693	0.981	0.809	0.937	0.898	0.998	0.951	0.99	0.997	0.939
Compound_775	Clc1cc(NC2=NC(=O)c3c2cccc3)c(cc1NC1=NC(=O)c2c1cccc2)Cl	0.758	0.7	0.912	0.526	0.591	0.719	0.995	0.742	0.907	0.868	0.809
Compound_776	CCC(C(=O)O)(C(=O)O)CC	0.505	0.036	0.14	0.224	0.104	0.026	0.62	0.197	0.284	0.025	0.382
Compound_777	N#CCCN(c1ccc(c(c1)C)N/N=C\1/C=CC(=CC1=O)N(=O)=O)CCOC(=O)C	0.699	0.563	0.541	0.728	0.595	0.707	0.095	0.973	0.47	0.907	0.791
Compound_778	O=C1CC[C@H](N1)C(=O)Oc1ccc(cc1)N(=O)=O	0.296	0.4	0.307	0.442	0.512	0.382	0.003	0.962	0.278	0.243	0.106
Compound_779	O=C1c2ccccc2C(=O)C1(O)C1(O)C(=O)c2c(C1=O)cccc2	0.674	0.741	0.519	0.541	0.614	0.764	0.337	0.047	0.5	0.043	0.981
Compound_780	O=CCCCC(O)O	0.52	0.027	0.12	0.483	0.037	0.391	0.921	0.469	0.222	0.002	0.065
Compound_781	CC(CCCCCCCCCc1ccccc1)C	0.9	0.096	0.853	0.539	0.129	0.143	0.998	0.589	0.319	0.991	0.29
Compound_782	OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.989	1.0	0.102	0.734	0.912	0.941	0.043	0.405	0.022	0.359	0.092
Compound_783	CC1(C)OC(C(O1)COS(=O)(=O)c1ccc(cc1)C)COS(=O)(=O)c1ccc(cc1)C	0.567	0.736	0.75	0.569	0.791	0.544	0.89	0.509	0.386	0.836	0.293
Compound_784	O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.861	1.0	0.219	0.823	0.653	0.814	0.195	0.993	0.067	0.955	0.087
Compound_785	COc1ccc(cc1)CC(=O)NCCC1=CCCCC1	0.094	0.458	0.64	0.527	0.018	0.903	0.035	0.863	0.511	0.026	0.061
Compound_786	COc1ccc(cc1)CC1=NCCC2=C1CCCC2	0.591	0.594	0.863	0.645	0.429	0.975	0.055	0.788	0.769	0.197	0.247
Compound_787	COc1cc(N(=O)=O)c(cc1OC)Br	0.958	0.301	0.849	0.686	0.685	0.617	0.999	0.898	0.7	0.996	0.909
Compound_788	CC(=O)Oc1ccc(cc1)C(=O)N	0.652	0.22	0.549	0.393	0.086	0.654	0.394	0.005	0.576	0.009	0.006
Compound_789	CCOC(=O)C(=O)c1c[nH]c2c1cccc2	0.317	0.499	0.98	0.614	0.141	0.621	0.072	0.59	0.177	0.061	0.951
Compound_790	OC(=O)c1ccc(cc1Cl)S(=O)(=O)O	0.384	0.375	0.902	0.515	0.769	0.622	0.3	0.561	0.391	0.913	0.063
Compound_791	Oc1ccc2c(c1)c1CCNC(=O)c1[nH]2	0.585	0.498	0.9	0.402	0.645	0.682	0.002	0.55	0.511	0.038	0.294
Compound_792	CC(c1ccc2c(c1)cccc2C(C)C)C	0.784	0.493	0.784	0.641	0.21	0.203	0.938	0.908	0.888	0.999	0.911
Compound_793	CCOC(=O)CNC(=O)C(C(C)C)(C(C)C)C	0.053	0.07	0.394	0.329	0.087	0.004	0.001	0.099	0.331	0.097	0.213
Compound_794	CN(C(=O)C(C(C)C)(C(C)C)C)C	0.407	0.075	0.61	0.546	0.019	0.024	0.007	0.156	0.41	0.274	0.391
Compound_795	CCNC(=O)C(C(C)C)(C(C)C)C	0.039	0.046	0.172	0.327	0.01	0.009	0.001	0.063	0.368	0.736	0.316
Compound_796	CCNC(=O)C(C(C)C)(CC)CC	0.039	0.074	0.12	0.326	0.01	0.009	0.001	0.07	0.4	0.856	0.23
Compound_797	CCN(C(=O)C(C(C)C)(CC)CC)CC	0.26	0.136	0.489	0.596	0.014	0.044	0.003	0.144	0.307	0.885	0.436
Compound_798	OCC(NC(=O)C(C(C)C)(C(C)C)C)(C)C	0.014	0.016	0.053	0.318	0.019	0.037	0.014	0.097	0.302	0.003	0.097
Compound_799	CCNC(=O)C(CC(C)C)(CC(C)C)C	0.071	0.076	0.279	0.239	0.009	0.03	0.003	0.059	0.375	0.871	0.23
Compound_800	CC(C(C(=O)Cl)(C(C)C)C)C	0.939	0.087	0.764	0.72	0.157	0.078	0.989	0.986	0.396	0.996	0.939
Compound_801	COc1ccc2c(c1)ccc(c2)Br	0.952	0.73	0.964	0.687	0.59	0.618	0.989	0.379	0.572	0.994	0.985
Compound_802	COc1ccc2c(c1)CCC2=O	0.605	0.492	0.641	0.579	0.383	0.829	0.767	0.459	0.668	0.759	0.717
Compound_803	ClC(=O)c1cc(=O)c2c(o1)cccc2	0.961	0.649	0.951	0.573	0.473	0.316	0.713	0.978	0.407	0.368	0.977
Compound_804	Oc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C	0.403	0.769	0.932	0.524	0.736	0.71	0.969	0.103	0.87	0.773	0.983
Compound_805	C[C@@H]1CC[C@H](C=C1)C(=C)C	0.924	0.285	0.413	0.624	0.286	0.036	0.922	0.991	0.891	0.989	0.712
Compound_806	CC(CCCCCCCCCOC(=O)C(=C)C)C	0.993	0.021	0.467	0.704	0.584	0.056	0.999	0.947	0.61	0.999	0.952
Compound_807	CCCCCCCCCCCCCCCOCCCCCCCCCCCCCCC	0.95	0.079	0.176	0.615	0.094	0.338	1.0	0.913	0.879	1.0	0.849
Compound_808	CC(=C)C(=O)Oc1ccc(c(c1Br)Br)Br	0.898	0.453	0.737	0.639	0.647	0.652	0.746	0.989	0.526	0.999	0.78
Compound_809	O=C(c1cc(C(=O)O)c(cc1C(=O)OCCOC(=O)C(=C)C)C(=O)O)OCCOC(=O)C(=C)C	0.77	0.416	0.449	0.405	0.217	0.197	0.978	0.311	0.668	0.952	0.786
Compound_810	O=C1NC(=O)NC(=O)C1(Br)Br	0.334	0.188	0.193	0.378	0.575	0.277	0.045	0.661	0.154	0.293	0.548
Compound_811	CCC(C(=O)N)(CC)Br	0.166	0.102	0.027	0.426	0.55	0.086	0.373	0.575	0.628	0.508	0.3
Compound_812	O=C(N1CCOCC1)C(=C)C	0.124	0.338	0.416	0.585	0.048	0.019	0.038	0.782	0.412	0.89	0.373
Compound_813	ClC(SC(Cl)Cl)Cl	0.843	0.113	0.407	0.612	0.651	0.75	0.931	0.997	0.807	1.0	0.865
Compound_814	N#CC1(O)CCCC1	0.873	0.169	0.044	0.512	0.234	0.119	0.471	0.716	0.492	0.156	0.641
Compound_815	C1CN1c1nc(nc(n1)N1CC1)N1CC1	0.627	0.435	0.104	0.407	0.827	0.721	0.001	0.367	0.849	0.942	0.293
Compound_816	OC(=O)[C@H](Cc1ccccc1C)N	0.063	0.134	0.081	0.184	0.01	0.004	0.006	0.009	0.096	0.001	0.005
Compound_817	CCCCCCCCOC(=O)[C@@H](O)C	0.844	0.037	0.037	0.704	0.087	0.113	0.88	0.51	0.466	0.759	0.625
Compound_818	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COC(=O)C(C)(C)C)C)C	0.938	1.0	0.095	0.937	0.134	0.176	0.269	0.117	0.338	0.103	0.083
Compound_819	CC(C1(CCCCC1)C(=O)N(C)C)C	0.87	0.278	0.482	0.571	0.024	0.103	0.011	0.357	0.396	0.205	0.147
Compound_820	CCNC(=O)C1(CCCCC1)C(C)C	0.193	0.133	0.131	0.35	0.012	0.048	0.002	0.149	0.381	0.423	0.091
Compound_821	COc1ccc(cc1)/C=C\1/N=C(OC1=O)c1ccc(cc1)C1=N/C(=C/c2ccc(cc2)OC)/C(=O)O1	0.702	0.758	0.631	0.704	0.832	0.806	0.987	0.259	0.733	0.101	0.782
Compound_822	Brc1c[nH]c(=O)[nH]c1=O	0.162	0.362	0.123	0.459	0.193	0.043	0.148	0.037	0.726	0.225	0.851
Compound_823	NC(=N)NCO	0.211	0.201	0.064	0.435	0.112	0.197	0.001	0.239	0.181	0.001	0.202
Compound_824	BrCC(=O)C12CC3CC(C2)CC(C1)C3	0.975	0.298	0.176	0.586	0.79	0.404	0.875	0.996	0.16	1.0	0.979
Compound_825	CCCCCOC(=O)CCCC(=O)OCCCCC	0.663	0.003	0.251	0.736	0.106	0.034	0.978	0.649	0.657	0.998	0.912
Compound_826	CCCCCCC(CC)(CC)O	0.919	0.099	0.061	0.568	0.082	0.027	0.814	0.652	0.67	0.98	0.724
Compound_827	Oc1ccc(cc1)C(=O)c1ccncc1	0.641	0.752	0.676	0.739	0.385	0.898	0.019	0.038	0.602	0.173	0.802
Compound_828	COCCOC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC#N	0.721	0.605	0.316	0.491	0.725	0.634	0.788	0.94	0.474	0.867	0.589
Compound_829	OCCNCCN(CC)CC	0.006	0.06	0.003	0.134	0.012	0.001	-0.0	0.538	0.069	0.53	0.169
Compound_830	OCNC#N	0.238	0.184	0.032	0.372	0.198	0.043	0.0	0.091	0.594	0.072	0.623
Compound_831	N#CC1=CCN(CC1)Cc1ccccc1	0.117	0.399	0.064	0.147	0.259	0.181	0.015	0.251	0.474	0.335	0.423
Compound_832	COC(=O)c1cc(Cl)ccc1N(=O)=O	0.909	0.372	0.888	0.689	0.525	0.312	0.974	0.675	0.578	0.993	0.813
Compound_833	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC	0.924	0.914	0.914	0.877	0.967	0.951	0.998	0.987	0.889	0.075	0.967
Compound_834	CC(=O)Nc1ccc(c(c1)N(=O)=O)O	0.469	0.196	0.67	0.469	0.761	0.754	0.187	0.948	0.694	0.871	0.5
Compound_835	COC(=O)C(c1ccc(cc1)O)c1ccc(cc1)O	0.493	0.697	0.581	0.606	0.85	0.825	0.998	0.295	0.284	0.126	0.561
Compound_836	CCCCNC(=O)OCCOC(=O)C(=C)C	0.285	0.252	0.144	0.455	0.221	0.212	0.013	0.65	0.532	0.574	0.647
Compound_837	CCC(C(=O)OC(C)C)CC	0.782	0.034	0.119	0.492	0.085	0.011	0.931	0.44	0.755	0.948	0.817
Compound_838	CCCCOC(=O)C(CC)CC	0.757	0.014	0.131	0.667	0.085	0.014	0.982	0.358	0.762	0.975	0.881
Compound_839	CCCOCCC#N	0.859	0.148	0.196	0.539	0.114	0.071	0.97	0.7	0.62	0.979	0.856
Compound_840	ClC(=O)OC=C	0.938	0.062	0.491	0.634	0.187	0.122	0.972	1.0	0.856	0.999	0.933
Compound_841	OCCCCCCCCCCCl	0.968	0.197	0.115	0.637	0.371	0.387	0.941	0.454	0.06	0.95	0.828
Compound_842	N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N	0.843	0.626	0.935	0.709	0.81	0.791	0.861	0.96	0.807	0.639	0.857
Compound_843	ClC=C(C)C	0.911	0.165	0.53	0.612	0.193	0.004	0.994	0.994	0.903	0.996	0.974
Compound_844	ICC(C)C	0.88	0.193	0.36	0.624	0.106	0.116	0.976	0.955	0.558	0.991	0.771
Compound_845	CC(=C)CO	0.829	0.175	0.161	0.502	0.085	0.007	0.529	0.905	0.458	0.726	0.936
Compound_846	CCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCC	0.127	0.065	0.043	0.293	0.013	0.141	0.131	0.099	0.35	0.153	0.235
Compound_847	CCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC	0.278	0.075	0.068	0.368	0.067	0.191	0.348	0.122	0.426	0.157	0.233
Compound_848	CCCCCCCCCCCCCCCCCC(=O)NCNC(=O)CCCCCCCCCCCCCCC	0.278	0.075	0.068	0.368	0.067	0.191	0.348	0.122	0.426	0.157	0.233
Compound_849	OC(=O)c1cc(Cl)cc(c1)Cl	0.693	0.085	0.272	0.489	0.379	0.141	0.997	0.736	0.643	0.316	0.211
Compound_850	O=c1cc(C)c2c(o1)cc(cc2)OP(=O)(Oc1ccc2c(c1)oc(=O)cc2C)O	0.554	0.788	0.919	0.536	0.387	0.646	0.998	0.014	0.72	0.725	0.55
Compound_851	CC(=C)C(=C)C	0.92	0.204	0.53	0.544	0.057	0.001	0.961	0.973	0.919	0.999	0.951
Compound_852	Clc1ccc(c(n1)C(=O)c1ccccc1Cl)N(=O)=O	0.372	0.611	0.861	0.735	0.721	0.431	0.365	0.996	0.77	0.943	0.905
Compound_853	CCCCOC(=O)c1cc(I)c(c(c1)I)O	0.738	0.23	0.92	0.692	0.945	0.359	0.928	0.406	0.511	0.491	0.623
Compound_854	CCC(COC(=O)C(=C)C)CC	0.966	0.085	0.048	0.629	0.456	0.041	0.992	0.685	0.905	0.994	0.98
Compound_855	ClC(=O)CCCOc1ccccc1	0.632	0.173	0.606	0.732	0.494	0.2	0.955	0.826	0.625	0.716	0.894
Compound_856	Clc1cccc(n1)Br	0.847	0.196	0.811	0.588	0.476	0.489	0.997	0.932	0.996	0.932	0.204
Compound_857	CCOC(=O)c1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3c(cc2C)Br	0.58	0.765	0.975	0.643	0.614	0.653	0.998	0.369	0.425	0.356	0.565
Compound_858	OC(=O)c1cc(ccc1C(=O)O)OS(=O)(=O)c1ccccc1	0.609	0.521	0.227	0.358	0.772	0.73	0.936	0.094	0.427	0.762	0.144
Compound_859	Cc1cc(C)c2c(n1)[nH]c(=O)cc2	0.505	0.698	0.68	0.495	0.066	0.63	0.006	0.441	0.67	0.018	0.35
Compound_860	C=CC(=O)OCCCC(C)C	0.981	0.01	0.738	0.771	0.706	0.265	0.996	0.998	0.531	0.964	0.799
Compound_861	COc1ccc2c(c1C(=O)Cl)cccc2	0.814	0.703	0.973	0.722	0.455	0.425	0.734	0.818	0.554	0.912	0.997
Compound_862	OC(=O)c1ccc(c(c1)Cl)Cl	0.565	0.08	0.687	0.466	0.291	0.106	0.989	0.719	0.532	0.915	0.391
Compound_863	CCC(=O)O[C@@H]1CCC[C@@H](C1)C(C)C	0.926	0.195	0.031	0.559	0.178	0.011	0.927	0.466	0.201	0.997	0.523
Compound_864	OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)N	0.051	0.276	0.032	0.208	0.076	0.11	0.001	0.001	0.349	0.001	0.072
Compound_865	CCSC(C)C	0.679	0.1	0.741	0.501	0.138	0.025	0.995	0.445	0.347	0.998	0.854
Compound_866	O=N(=O)c1c(c(cc(c1c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.985	0.614	0.964	0.685	0.903	0.818	0.996	0.984	0.861	0.996	0.929
Compound_867	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)N)Cl)C(CC)(C)C)(C)C	0.309	0.647	0.972	0.603	0.606	0.911	0.778	0.352	0.544	0.084	0.278
Compound_868	Cc1n[nH]c(c1n1c(=O)c2cccc3c2c(c1=O)ccc3Br)C	0.595	0.752	0.914	0.459	0.682	0.656	0.991	0.788	0.49	0.048	0.219
Compound_869	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C	0.979	1.0	0.058	0.807	0.944	0.898	0.037	0.966	0.058	0.989	0.179
Compound_870	OC(=O)CCC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1OC(=O)CCC(=O)O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.94	0.91	0.024	0.297	0.996	0.93	0.322	0.534	0.467	0.879	0.61
Compound_871	CCC1=NC(CO1)(C)C	0.267	0.296	0.065	0.632	0.009	0.036	0.624	0.302	0.413	0.843	0.705
Compound_872	COC(=O)c1cc(=O)c2c(o1)cccc2OCC(COc1cccc2c1c(=O)cc(o2)C(=O)OC)O	0.538	0.636	0.73	0.407	0.083	0.596	0.53	0.101	0.193	0.473	0.867
Compound_873	COC(=O)[C@H](Cc1ccc(cc1)OC(C)(C)C)N	0.062	0.225	0.096	0.513	0.072	0.213	0.021	0.017	0.385	0.001	0.013
Compound_874	O=C(Nc1ccccn1)Cc1ccc(cc1)c1ccccc1	0.212	0.625	0.723	0.546	0.128	0.874	0.499	0.169	0.605	0.096	0.173
Compound_875	Clc1ccc(nc1Cl)C(Cl)(Cl)Cl	0.654	0.324	0.845	0.668	0.689	0.829	0.99	0.94	0.486	0.983	0.32
Compound_876	CCCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)NC(=O)CC(=O)c1ccccc1	0.609	0.589	0.666	0.564	0.707	0.669	0.996	0.912	0.593	0.474	0.506
Compound_877	O=c1cc[nH]cc1S(=O)(=O)O	0.313	0.504	0.468	0.259	0.347	0.352	0.62	0.068	0.426	0.096	0.211
Compound_878	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc2c1[nH]cc2	0.668	0.434	0.679	0.567	0.217	0.68	0.642	0.798	0.397	0.647	0.448
Compound_879	OCc1ccc(cc1)OC(C)(C)C	0.273	0.132	0.257	0.596	0.635	0.479	0.146	0.032	0.391	0.066	0.261
Compound_880	NCCNCCNCc1ccc(cc1)O	0.018	0.181	0.049	0.345	0.028	0.274	0.0	0.031	0.047	0.01	0.104
Compound_881	Oc1ccc2c(c1)ccc1c2oc2c3ccc(=O)cc3ccc2c1c1ccccc1C(=O)O	0.653	0.788	0.78	0.637	0.995	0.994	0.437	0.96	0.691	0.59	0.801
Compound_882	O=C1CCCC2C1C1C=CC2C1	0.984	0.635	0.262	0.551	0.612	0.085	0.679	0.489	0.222	1.0	0.851
Compound_883	CCP(=O)(O)C	0.572	0.093	0.023	0.272	0.693	0.26	0.724	0.021	0.751	0.403	0.624
Compound_884	Cc1c(C)c(C)c(c(c1C)Br)C	0.895	0.11	0.565	0.576	0.605	0.686	0.968	0.912	0.687	0.999	0.243
Compound_885	ClCC(c1ccccc1)(C)C	0.962	0.186	0.819	0.716	0.415	0.478	0.959	0.938	0.902	0.957	0.433
Compound_886	CCOS(=O)(=O)c1ccccc1	0.79	0.361	0.908	0.576	0.202	0.238	0.997	0.369	0.284	0.925	0.117
Compound_887	CC(OC(=O)CCCOc1ccc(cc1Cl)Cl)C	0.657	0.253	0.773	0.69	0.269	0.242	0.708	0.732	0.523	0.72	0.157
Compound_888	CCCCCc1ccc(cc1)C(=C)c1ccc(cc1)OC	0.939	0.614	0.461	0.665	0.609	0.979	0.75	0.89	0.895	0.991	0.944
Compound_889	O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C=CC(=O)O	0.072	0.349	0.254	0.321	0.175	0.575	0.009	0.104	0.283	0.026	0.087
Compound_890	COCCCNc1cc(C)c(c(n1)NCCCOC)C#N	0.261	0.414	0.823	0.534	0.182	0.303	0.0	0.135	0.549	0.007	0.288
Compound_891	Nc1ccc(c(n1)N)C	0.39	0.357	0.796	0.509	0.039	0.286	0.027	0.285	0.83	0.074	0.054
Compound_892	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	0.909	0.135	0.069	0.622	0.216	0.783	0.908	0.871	0.426	0.905	0.566
Compound_893	O=C(N(C)C)Oc1cccnc1	0.229	0.314	0.434	0.514	0.04	0.108	0.021	0.037	0.518	0.088	0.048
Compound_894	OCc1ccccc1I	0.652	0.148	0.714	0.646	0.078	0.125	0.97	0.626	0.362	0.9	0.576
Compound_895	NNC(=O)C(=O)N	0.269	0.121	0.242	0.287	0.158	0.082	0.02	0.013	0.423	0.242	0.243
Compound_896	CCOC(=O)c1nc[nH]c1C	0.291	0.339	0.746	0.411	0.163	0.618	0.02	0.138	0.343	0.013	0.845
Compound_897	CC(NC1CCCCC1)(C)C	0.074	0.17	0.018	0.247	0.009	0.094	0.0	0.065	0.16	0.134	0.057
Compound_898	IN1C(=O)CCC1=O	0.316	0.369	0.17	0.608	0.07	0.099	0.74	0.973	0.451	0.371	0.478
Compound_899	Clc1ccc2c(c1)sc(=S)[nH]2	0.631	0.497	0.804	0.479	0.711	0.647	0.989	0.11	0.788	0.992	0.739
Compound_900	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.877	0.141	0.266	0.415	0.193	0.095	0.976	0.089	0.62	0.808	0.843
Compound_901	BrCCC=C	0.914	0.066	0.312	0.707	0.306	0.018	0.998	0.986	0.341	0.999	0.932
Compound_902	CCCCCCCCCCCCCCCCCCOC(=O)Cl	0.943	0.032	0.26	0.723	0.24	0.215	0.999	0.998	0.91	1.0	0.964
Compound_903	CCCCCCCCNCCN(CCCCCCCC)CCN	0.085	0.159	0.002	0.209	0.027	0.256	0.051	0.615	0.575	0.824	0.178
Compound_904	CC(=O)c1ccc(cc1)N1CC[NH2+]CC1	0.189	0.348	0.579	0.387	0.034	0.474	0.001	0.39	0.444	0.012	0.205
Compound_905	O=C1C=CC(=C/C/1=N/Nc1ccccc1N(=O)=O)C(CC(C)(C)C)(C)C	0.847	0.607	0.896	0.689	0.702	0.416	0.169	0.997	0.503	0.467	0.922
Compound_906	OCCN(Cc1cc(CN(CCO)CCO)c(c(c1)CN(CCO)CCO)O)CCO	0.056	0.228	0.116	0.2	0.027	0.708	0.038	0.319	0.762	0.177	0.051
Compound_907	CNC(=S)NNC(=O)C(C)(C)C	0.095	0.113	0.385	0.363	0.055	0.173	0.004	0.033	0.429	0.85	0.302
Compound_908	O=C1NC(=O)c2c1c(O)ccc2O	0.48	0.429	0.522	0.521	0.258	0.393	0.791	0.352	0.637	0.277	0.681
Compound_909	COc1c(Br)cc(cc1Br)C	0.916	0.154	0.937	0.736	0.662	0.81	0.958	0.048	0.571	0.982	0.824
Compound_910	O=C1CC2C(C1)CC(=O)C2	0.962	0.385	0.107	0.492	0.014	0.061	0.48	0.812	0.346	0.981	0.975
Compound_911	CCC(C(C(=O)O)(C)C)c1ccc2c(c1)ccc(c2)OC	0.224	0.629	0.133	0.414	0.758	0.954	0.85	0.379	0.504	0.668	0.691
Compound_912	CCc1c(C)c[nH]c1C	0.18	0.36	0.685	0.484	0.085	0.648	0.004	0.209	0.886	0.824	0.575
Compound_913	CCCN(c1cccc(c1)NC(=O)C)CCC	0.378	0.362	0.307	0.512	0.044	0.085	0.005	0.713	0.826	0.866	0.141
Compound_914	c1ccc2c(c1)C(=C1c3ccccc3Oc3c1cccc3)c1c(O2)cccc1	0.608	0.78	0.831	0.613	0.965	0.946	0.961	0.423	0.862	0.976	0.994
Compound_915	c1ccc(cn1)c1cnc[nH]1	0.399	0.544	0.862	0.486	0.192	0.816	0.001	0.355	0.8	0.06	0.535
Compound_916	Clc1cc(c(c(c1C)Cl)N)S(=O)(=O)O	0.546	0.325	0.819	0.338	0.735	0.631	0.958	0.052	0.373	0.26	0.186
Compound_917	CCN(c1ccc2c(c1)Oc1c(C32c2ccccc2C(=O)N3c2ccccc2Cl)ccc(c1)N(CC)CC)CC	0.663	0.672	0.217	0.551	0.921	0.781	0.999	0.856	0.468	0.983	0.829
Compound_918	c1ccc(cc1)c1c2ccccc2c(c2c1c(c1ccccc1)c1ccccc1c2c1ccccc1)c1ccccc1	0.988	0.693	0.984	0.83	0.96	0.927	0.996	0.953	0.962	0.997	0.939
Compound_919	OC(=O)c1c(C(=O)O)c(C(=O)O)c(c(c1C(=O)O)C(=O)O)C(=O)O	0.562	0.08	0.324	0.279	0.076	0.067	0.926	0.503	0.73	0.083	0.393
Compound_920	COC(=O)c1cc(Br)cc(c1)C(=O)OC	0.891	0.145	0.956	0.629	0.564	0.358	0.984	0.018	0.519	0.431	0.313
Compound_921	OC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1	0.25	0.559	0.269	0.396	0.419	0.759	0.476	0.912	0.373	0.7	0.181
Compound_922	N#Cc1ccc2c(c1)sc1c(c2=O)cccc1	0.809	0.811	0.944	0.654	0.647	0.747	0.994	0.964	0.878	0.985	0.953
Compound_923	N#Cc1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1	0.567	0.597	0.683	0.679	0.611	0.621	0.463	0.926	0.5	0.31	0.465
Compound_924	O=C1c2ccc(cc2S(=O)(=O)c2c1cccc2)c1n[nH]nn1	0.524	0.55	0.963	0.734	0.561	0.755	0.556	0.871	0.373	0.004	0.311
Compound_925	Clc1cc(cc(c1O)Cl)NS(=O)(=O)c1ccccc1	0.165	0.294	0.205	0.437	0.8	0.71	0.171	0.879	0.479	0.853	0.601
Compound_926	CCC(=O)c1cccc(c1)C	0.778	0.109	0.588	0.512	0.02	0.192	0.703	0.68	0.445	0.939	0.537
Compound_927	COc1c(OC)c(OC)c2c(c1OC)n(C)c1c(c2=O)cccc1	0.661	0.787	0.911	0.515	0.643	0.583	0.501	0.433	0.69	0.061	0.422
Compound_928	O=C(OC(C)(C)C)NC(=O)OC(C)(C)C	0.337	0.065	0.052	0.316	0.118	0.071	0.06	0.436	0.462	0.175	0.34
Compound_929	Nc1cc(ccc1c1ccc(cc1)N(=O)=O)N(=O)=O	0.981	0.613	0.984	0.761	0.463	0.676	0.988	0.98	0.724	0.985	0.818
Compound_930	CCOC(=O)N1CCC2(CC1)OCCO2	0.103	0.512	0.255	0.572	0.037	0.359	0.272	0.431	0.34	0.408	0.476
Compound_931	O=C1c2c(cc(c(c2C(=O)c2c1c(cc(c2O)N(=O)=O)N(=O)=O)O)N(=O)=O)N(=O)=O	0.795	0.786	0.955	0.697	0.908	0.81	0.992	0.998	0.46	0.993	0.989
Compound_932	O=N(=O)c1cc(cc(c1CCc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.868	0.604	0.812	0.552	0.627	0.639	0.993	0.983	0.601	0.999	0.93
Compound_933	CCCCCC1C(=O)CCC1C(C(=O)OC)C(=O)OC	0.903	0.434	0.213	0.551	0.013	0.048	0.824	0.455	0.27	0.84	0.891
Compound_934	CCc1sc(=O)[nH]c1C	0.232	0.45	0.151	0.429	0.068	0.051	0.728	0.006	0.504	0.643	0.78
Compound_935	CP(=O)(CCP(=O)(O)C)O	0.537	0.096	0.023	0.238	0.671	0.35	0.501	0.021	0.732	0.314	0.474
Compound_936	CN(CCCNc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N)C	0.361	0.493	0.24	0.246	0.652	0.652	0.279	0.733	0.432	0.005	0.349
Compound_937	CN(CSC(=S)N(C)C)C	0.254	0.159	0.014	0.305	0.111	0.65	0.211	0.831	0.852	0.993	0.64
Compound_938	OCCc1cccc(c1)Cl	0.124	0.109	0.955	0.65	0.203	0.278	0.99	0.689	0.235	0.198	0.372
Compound_939	COC(=O)c1cc(N)ccc1C(=O)OC	0.655	0.283	0.944	0.546	0.067	0.462	0.993	0.01	0.63	0.073	0.188
Compound_940	CCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.877	0.141	0.266	0.415	0.178	0.196	0.986	0.089	0.62	0.808	0.843
Compound_941	Ic1cc(cc(c1)C(=O)O)C(=O)O	0.62	0.138	0.272	0.431	0.121	0.18	0.659	0.607	0.562	0.031	0.333
Compound_942	CCCCCCCCCCC(=O)NC(CO)(C)C	0.084	0.102	0.022	0.329	0.009	0.097	0.199	0.046	0.308	0.009	0.099
Compound_943	COC(=O)Cc1cccn1C	0.126	0.413	0.253	0.47	0.05	0.163	0.085	0.183	0.648	0.003	0.483
Compound_944	CC(=O)c1cc(O)cc(c1)O	0.954	0.207	0.804	0.577	0.548	0.376	0.806	0.849	0.901	0.112	0.079
Compound_945	CC(=O)Nc1ccc(c(c1)N)Cl	0.653	0.359	0.847	0.699	0.167	0.366	0.998	0.142	0.817	0.64	0.514
Compound_946	CCOP(=O)(C[NH+]1CCCC1)OCC	0.109	0.389	0.38	0.365	0.105	0.06	0.001	0.062	0.272	0.006	0.367
Compound_947	COCNC(=S)NCOC	0.158	0.142	0.125	0.452	0.094	0.142	0.002	0.345	0.863	0.777	0.417
Compound_948	C[C@H]1OC=C2C(=C(C)C(=O)C(=C(O)O)C2=O)[C@@H]1C	0.82	0.774	0.179	0.489	0.339	0.833	0.977	0.824	0.334	0.924	0.742
Compound_949	COc1ccc(cc1C(=O)O)S(=O)(=O)NC	0.075	0.385	0.005	0.131	0.057	0.287	0.004	0.08	0.214	0.018	0.185
Compound_950	Brc1ccc(c(c1)Br)Nc1ccc(c2c1C(=O)c1c(C2=O)c(N)ccc1O)O	0.689	0.657	0.949	0.759	0.695	0.653	0.995	0.989	0.576	0.903	0.974
Compound_951	COc1ccc(c(c1OC)C(=O)O)C(=O)O	0.201	0.13	0.216	0.241	0.345	0.158	0.599	0.017	0.23	0.093	0.238
Compound_952	COc1ccc(cc1C(=O)O)S(=O)(=O)Cl	0.224	0.401	0.172	0.365	0.076	0.256	0.034	0.291	0.457	0.745	0.472
Compound_953	CC1=NN(C(=O)/C/1=C/C=C/1\N(C)c2c(C1(C)C)cccc2)c1ccccc1	0.623	0.673	0.789	0.536	0.352	0.478	0.96	0.943	0.392	0.667	0.413
Compound_954	CN(c1cccc2c1cccc2S(=O)(=O)N1CC1)C	0.498	0.474	0.542	0.497	0.506	0.679	0.756	0.712	0.371	0.828	0.322
Compound_955	C=C/C=C(/CCC=C(C)C)\C	0.818	0.06	0.892	0.554	0.201	0.024	0.943	0.976	0.853	0.991	0.932
Compound_956	Cc1ccnc(c1)Cc1ccccc1	0.141	0.593	0.76	0.53	0.071	0.63	0.001	0.494	0.611	0.093	0.698
Compound_957	CCN(c1ccccc1)CCOC(=O)c1ccccc1	0.221	0.618	0.926	0.634	0.359	0.473	0.02	0.393	0.297	0.146	0.463
Compound_958	Nc1ccc2c(c1)cc[nH]2	0.71	0.701	0.986	0.591	0.228	0.677	0.018	0.906	0.962	0.932	0.936
Compound_959	Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C	0.4	0.714	0.965	0.503	0.479	0.682	0.995	0.171	0.936	0.467	0.918
Compound_960	CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1ccccc1)c1ccccc1	0.244	0.397	0.779	0.468	0.416	0.615	0.058	0.375	0.176	0.052	0.204
Compound_961	CCC1=C(c2ccccc2)C(=C(C1=O)CC)c1ccccc1	0.747	0.65	0.634	0.568	0.45	0.38	0.95	0.926	0.636	0.997	0.985
Compound_962	CCOC(=O)c1ccc(cc1)I	0.603	0.214	0.981	0.631	0.182	0.236	0.993	0.018	0.383	0.813	0.443
Compound_963	OCCCCCCCC/C=C/CC=CC	0.955	0.267	0.103	0.538	0.28	0.077	0.951	0.524	0.131	0.708	0.624
Compound_964	O=C(Nc1c(Br)cc(cc1Br)Br)CCCCC(=O)Nc1c(Br)cc(cc1Br)Br	0.567	0.439	0.498	0.522	0.581	0.652	0.834	0.859	0.415	0.55	0.233
Compound_965	CCOC(=O)c1cnc(nc1Cl)Cl	0.462	0.364	0.989	0.519	0.1	0.208	0.119	0.069	0.553	0.256	0.428
Compound_966	COC(=O)C(=Cc1ccc(cc1)O)C(=O)OC	0.944	0.441	0.529	0.634	0.701	0.818	0.347	0.933	0.787	0.67	0.705
Compound_967	CCNc1ccc(cc1)Cc1ccc(cc1)N	0.689	0.585	0.898	0.444	0.339	0.839	0.014	0.176	0.726	0.938	0.901
Compound_968	C=CC(=O)OCCCCCCC(C)C	0.999	0.006	0.708	0.775	0.774	0.275	0.996	0.998	0.532	1.0	0.877
Compound_969	NCCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.124	0.237	0.094	0.45	0.118	0.969	0.044	0.022	0.752	0.056	0.06
Compound_970	Cc1ncc2c(c1O)COC2	0.302	0.442	0.228	0.356	0.044	0.3	0.009	0.121	0.511	0.643	0.574
Compound_971	CCOc1cc(N2CCOCC2)c(cc1N)OCC	0.325	0.478	0.978	0.556	0.221	0.27	0.006	0.412	0.34	0.011	0.53
Compound_972	Clc1cc(Cl)c2c(c1)C(=O)OC2=O	0.861	0.105	0.981	0.736	0.745	0.343	0.997	0.513	0.476	0.373	0.649
Compound_973	COc1ccc(cc1Br)N(=O)=O	0.995	0.268	0.904	0.724	0.606	0.652	0.997	0.954	0.703	0.996	0.905
Compound_974	OCCOCCOCCCl	0.704	0.123	0.139	0.549	0.076	0.089	0.92	0.406	0.556	0.782	0.835
Compound_975	CN(C(=S)SN(C1CCCCC1)C1CCCCC1)C	0.539	0.341	0.011	0.523	0.073	0.983	0.041	0.722	0.829	0.986	0.543
Compound_976	O=Cc1ccc(cc1)N1CCCC1	0.657	0.374	0.099	0.49	0.095	0.875	0.274	0.714	0.79	0.141	0.354
Compound_977	COCCCS(=O)(=O)O	0.415	0.091	0.122	0.275	0.079	0.171	0.903	0.183	0.34	0.648	0.285
Compound_978	O=C1COC(=C1)c1ccccc1	0.802	0.349	0.915	0.656	0.017	0.437	0.993	0.368	0.652	0.649	0.573
Compound_979	CCOC(=O)c1cc(ccc1C(=O)O)C(=O)c1ccc(c(c1)C(=O)OCC)C(=O)O	0.66	0.457	0.882	0.418	0.049	0.194	0.931	0.158	0.626	0.658	0.9
Compound_980	O=C(c1ccccc1)Sc1n[nH]c(=S)s1	0.254	0.463	0.882	0.494	0.349	0.542	0.906	0.168	0.428	0.623	0.5
Compound_981	C=CC(=O)OCCCOc1ccc(cc1)C(c1ccc(cc1)OCCCOC(=O)C=C)(C)C	0.785	0.628	0.679	0.826	0.926	0.984	0.996	0.984	0.873	0.929	0.484
Compound_982	OC(=O)CCC(=O)c1ccc2c(c1)c1cccc3c1c2ccc3	0.731	0.545	0.724	0.367	0.868	0.97	0.971	0.407	0.462	0.018	0.114
Compound_983	O=C1OC(=O)c2c1c(Cl)c(cc2)Cl	0.826	0.118	0.986	0.59	0.541	0.332	0.996	0.927	0.503	0.44	0.616
Compound_984	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O	0.883	0.897	0.934	0.886	0.91	0.626	0.939	0.97	0.726	0.008	0.921
Compound_985	OCCc1cccc(c1)N(=O)=O	0.4	0.226	0.94	0.556	0.127	0.38	0.998	0.877	0.344	0.015	0.579
Compound_986	S=c1[nH]c2nccnc2c(=O)[nH]1	0.15	0.6	0.189	0.367	0.173	0.157	0.006	0.031	0.941	0.432	0.79
Compound_987	Nc1ccc([nH+]c1)N1CCOCC1	0.123	0.383	0.78	0.44	0.114	0.737	0.002	0.723	0.224	0.406	0.508
Compound_988	CCOc1ccc(cn1)N	0.527	0.27	0.832	0.564	0.021	0.114	0.002	0.427	0.119	0.29	0.5
Compound_989	CC(=O)NC=C	0.057	0.094	0.124	0.313	0.017	0.001	0.002	0.303	0.712	0.988	0.734
Compound_990	Clc1ccc(c(c1)C(=O)N)N	0.83	0.378	0.302	0.367	0.194	0.257	0.987	0.01	0.726	0.743	0.782
Compound_991	CC(=O)Nc1ccc(cc1C)Cl	0.559	0.439	0.924	0.59	0.245	0.469	0.998	0.486	0.666	0.957	0.399
Compound_992	COC(=O)c1cc(Cl)ccc1N	0.475	0.326	0.956	0.56	0.395	0.499	0.986	0.167	0.73	0.881	0.377
Compound_993	CCCCOc1ccc(cc1)C#N	0.808	0.22	0.504	0.698	0.597	0.402	0.6	0.963	0.709	0.422	0.837
Compound_994	Cc1ccc(cc1)C(OOC(C)(C)C)(C)C	0.611	0.166	0.449	0.548	0.088	0.137	0.87	0.221	0.732	0.953	0.634
Compound_995	CCN(c1ccc(cc1)N=Nc1nccs1)CC	0.723	0.681	0.948	0.555	0.161	0.868	0.151	0.833	0.86	0.657	0.172
Compound_996	CCCC(C(=O)N)(CCC)CCC	0.179	0.075	0.027	0.35	0.02	0.028	0.099	0.03	0.456	0.248	0.183
Compound_997	CCCC(C(=O)O)(CCC)CCC	0.679	0.045	0.125	0.214	0.132	0.017	0.902	0.117	0.144	0.871	0.44
Compound_998	BrCCc1ccc(cc1)C(=O)O	0.325	0.101	0.111	0.358	0.384	0.899	0.994	0.916	0.288	0.092	0.615
Compound_999	CC(C(C(C)C)(Cc1ccccc1)O)C	0.125	0.096	0.196	0.523	0.068	0.046	0.333	0.327	0.336	0.271	0.205
Compound_1000	CCN1C(=O)OC(C1=O)(C)C	0.026	0.328	0.034	0.541	0.01	0.047	0.033	0.63	0.203	0.353	0.157