Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC(=C)CCO	0.759	0.139	0.147	0.511	0.039	0.003	0.684	0.808	0.215	0.275	0.867
Compound_2	CC(=O)O	0.474	0.042	0.047	0.184	0.054	0.006	0.606	0.637	0.673	0.215	0.468
Compound_3	CC(C(=O)O)N	0.018	0.062	0.016	0.121	0.028	0.001	0.0	0.001	0.069	0.006	0.167
Compound_4	Cc1cccc2c1c1ccccc1cc2	0.952	0.562	0.949	0.62	0.507	0.551	0.995	0.994	0.932	0.999	0.918
Compound_5	OCC(=O)C1[C@H](C)CC2C1(C)CC(O)[C@]1(C2C[C@@H](C2=CC(=O)C=CC12C)F)F	0.946	1.0	0.052	0.981	0.816	0.949	0.053	0.006	0.078	0.153	0.064
Compound_6	CC(c1cc(Br)c(c(c1)Br)OCC1OC1)(c1cc(Br)c(c(c1)Br)OCC1OC1)C	0.505	0.534	0.666	0.745	0.706	0.66	0.99	0.976	0.549	0.982	0.981
Compound_7	ClC(c1ccccc1C(F)(F)F)Cl	0.92	0.202	0.773	0.695	0.626	0.482	0.993	0.973	0.276	0.999	0.766
Compound_8	Oc1ccc2c(c1)oc(=O)s2	0.869	0.255	0.68	0.549	0.448	0.098	0.66	0.125	0.761	0.702	0.24
Compound_9	Cc1cc(O)c(cc1Cc1cc(c(c(c1C)Cc1cc(c(cc1C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O	0.664	0.61	0.749	0.313	0.685	0.647	0.023	0.272	0.407	0.958	0.153
Compound_10	O=C(c1ccccc1O)OC1CCCCC1	0.696	0.425	0.053	0.604	0.618	0.445	0.903	0.214	0.132	0.919	0.479
Compound_11	COP(=S)(SCC(=O)N(c1ccc(cc1)Cl)C(C)C)OC	0.698	0.495	0.715	0.637	0.649	0.566	0.962	0.166	0.371	0.281	0.648
Compound_12	OC(=O)CCC(C(=O)O)NC(=O)C	0.002	0.001	0.023	0.066	0.034	0.004	0.001	0.017	0.316	0.007	0.011
Compound_13	CC(CC(Nc1nc2nc(n1)N(CCCCCCN(C1CC(C)(C)NC(C1)(C)C)c1nc(N(CCCCCCN2C2CC(C)(C)NC(C2)(C)C)C2CC(C)(C)NC(C2)(C)C)nc(n1)NC(CC(C)(C)C)(C)C)C1CC(C)(C)NC(C1)(C)C)(C)C)(C)C	0.257	0.574	0.021	0.375	0.605	0.653	0.034	0.207	0.522	0.746	0.356
Compound_14	c1ccc(c(c1)COc1ccccc1)COc1ccccc1	0.69	0.585	0.754	0.687	0.943	0.871	0.998	0.37	0.879	0.996	0.975
Compound_15	Clc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)Cl	0.696	0.632	0.943	0.465	0.804	0.632	0.998	0.164	0.873	0.464	0.998
Compound_16	CCOC(=O)C1(CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N)c1ccccc1	0.69	0.734	0.031	0.276	0.868	0.392	0.924	0.843	0.334	0.03	0.918
Compound_17	Nc1scc(n1)c1ccc2c(c1)cccc2	0.76	0.816	0.992	0.893	0.208	0.897	0.988	0.975	0.695	0.94	0.317
Compound_18	OC(=O)C(c1ccccc1Cl)c1ccc(cc1)Cl	0.048	0.224	0.238	0.33	0.886	0.485	0.988	0.051	0.187	0.965	0.859
Compound_19	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C(=CC(=O)C2)C	0.984	0.95	0.074	0.846	0.947	0.908	0.037	0.996	0.266	0.999	0.784
Compound_20	CC(=O)OCc1ccccc1	0.487	0.184	0.683	0.575	0.07	0.048	0.987	0.949	0.837	0.616	0.332
Compound_21	Cc1cccc(c1)N(=O)=O	0.971	0.127	0.875	0.646	0.072	0.094	0.999	0.963	0.755	0.999	0.874
Compound_22	c1ccc(cc1)C(=Cc1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccccc1	0.906	0.697	0.798	0.582	0.994	0.984	0.997	0.933	0.584	0.998	0.954
Compound_23	OC(=O)CCCCCCCCCC(=O)O	0.754	0.021	0.167	0.12	0.12	0.025	0.063	0.036	0.039	0.16	0.087
Compound_24	N#Cc1ccc(cc1Cl)Br	0.993	0.123	0.747	0.719	0.37	0.623	0.997	0.902	0.601	0.996	0.905
Compound_25	CCC(CC(CCC(CC)CC)C)OCCC#N	0.974	0.106	0.086	0.468	0.265	0.119	0.976	0.632	0.511	0.946	0.945
Compound_26	CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C	0.664	0.578	0.918	0.754	0.982	0.984	0.603	0.911	0.249	0.945	0.707
Compound_27	COCCCNc1cccc2c1C(=O)c1c(C2=O)c(NCCCOC)ccc1	0.375	0.693	0.949	0.61	0.515	0.652	0.363	0.269	0.68	0.005	0.617
Compound_28	CNCCO	0.015	0.106	0.007	0.211	0.012	0.003	0.0	0.078	0.093	0.002	0.17
Compound_29	CCOC(=O)CCN(CC)CC	0.061	0.154	0.08	0.228	0.055	0.036	0.008	0.215	0.163	0.725	0.576
Compound_30	OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O	0.231	0.074	0.009	0.171	0.089	0.105	0.008	0.12	0.0	0.089	0.043
Compound_31	CCCSP(=S)(Oc1ccc(cc1)SC)OCC	0.696	0.444	0.979	0.679	0.271	0.237	0.972	0.074	0.21	0.997	0.615
Compound_32	O=COCCOC=O	0.792	0.065	0.403	0.511	0.053	0.202	0.717	0.719	0.84	0.875	0.875
Compound_33	O=C(OC(C)(C)C)NCC(=O)OC(C)(C)C	0.082	0.055	0.089	0.34	0.145	0.01	0.005	0.759	0.344	0.032	0.256
Compound_34	OCC(Cc1cccc(c1)C)(C)C	0.659	0.112	0.25	0.507	0.063	0.317	0.531	0.659	0.519	0.072	0.16
Compound_35	CC(N1C(=O)CN(C1=O)C(=O)Nc1cc(Cl)cc(c1)Cl)C	0.767	0.448	0.757	0.742	0.709	0.123	0.054	0.87	0.421	0.015	0.248
Compound_36	CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O	0.435	0.111	0.01	0.071	0.083	0.357	0.849	0.046	0.355	0.086	0.284
Compound_37	CC(C(c1ccccc1)(C)C)(c1ccccc1)C	0.744	0.47	0.968	0.58	0.454	0.553	0.991	0.136	0.675	0.997	0.828
Compound_38	CCCOC(=O)c1ccc(cc1)O	0.537	0.168	0.945	0.728	0.872	0.915	0.829	0.061	0.661	0.015	0.12
Compound_39	COP(=S)(Oc1ccc(c(c1)C(=O)O)N(=O)=O)OC	0.923	0.604	0.707	0.505	0.884	0.233	0.934	0.879	0.524	0.055	0.725
Compound_40	CCC(C(=O)OCC(C)C)(CC)C	0.721	0.004	0.094	0.59	0.14	0.028	0.966	0.487	0.402	0.985	0.823
Compound_41	OCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.424	0.532	0.453	0.641	0.985	0.907	0.255	0.605	0.268	0.847	0.287
Compound_42	COC(=O)N	0.434	0.063	0.046	0.266	0.185	0.062	0.12	0.014	0.427	0.186	0.232
Compound_43	O=N(=O)c1ccc2c3c1cccc3C(=O)c1c2cccc1	0.984	0.72	0.992	0.752	0.844	0.887	1.0	0.997	0.642	0.997	0.951
Compound_44	O=C(c1ccc(c(c1)Cl)Cl)Nc1cc(Cl)c(cc1O)N	0.928	0.686	0.99	0.702	0.585	0.518	0.86	0.885	0.475	0.932	0.966
Compound_45	Brc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.529	0.324	0.959	0.451	0.689	0.652	0.924	0.893	0.412	0.631	0.571
Compound_46	NC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCCCCC1	0.106	0.446	0.008	0.126	0.128	0.277	0.095	0.0	0.332	0.014	0.202
Compound_47	O=C1OC(=O)C2C1C(C)C=CC2	0.731	0.171	0.275	0.63	0.313	0.044	0.981	0.98	0.887	0.901	0.445
Compound_48	O=N(=O)c1cccc(c1N)C	0.917	0.143	0.962	0.521	0.417	0.031	0.981	0.989	0.771	0.996	0.826
Compound_49	COC(=O)c1cc(I)c(cc1OC)NC(=O)C	0.186	0.485	0.903	0.507	0.263	0.246	0.76	0.011	0.489	0.483	0.301
Compound_50	CC=CC=C	0.917	0.124	0.755	0.633	0.16	0.007	0.995	0.994	0.934	1.0	0.832
Compound_51	OCC(CCl)O	0.757	0.119	0.075	0.5	0.097	0.076	0.962	0.285	0.357	0.204	0.635
Compound_52	CCOC(=O)c1ccnc(c1)C(=O)OCC	0.113	0.249	0.949	0.507	0.077	0.125	0.031	0.023	0.433	0.226	0.703
Compound_53	FC(Cl)(Cl)F	0.941	0.068	0.453	0.591	0.827	0.117	0.831	0.979	0.669	0.999	0.931
Compound_54	C#CCN[C@@H]1CCc2c1cccc2	0.138	0.3	0.114	0.32	0.17	0.098	0.002	0.02	0.522	0.187	0.308
Compound_55	CC=CC=CC(=O)O	0.704	0.044	0.176	0.324	0.557	0.039	0.991	0.654	0.871	0.832	0.627
Compound_56	CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)N(C(C1)(C)C)OCC(O)(C)C	0.472	0.558	0.009	0.486	0.068	0.499	0.695	0.148	0.187	0.424	0.695
Compound_57	C1=CC2C(C1)C1CCC2C1	0.999	0.328	0.187	0.485	0.719	0.095	0.834	0.221	0.703	0.999	0.523
Compound_58	CNCCC(c1ccccc1)Oc1ccccc1OC	0.032	0.425	0.038	0.193	0.105	0.241	0.107	0.003	0.256	0.002	0.029
Compound_59	FC(c1ccc(cc1)Cl)(F)F	0.951	0.174	0.744	0.698	0.371	0.188	0.998	0.965	0.665	0.997	0.218
Compound_60	CNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC)CC(=O)O	0.004	0.07	0.008	0.088	0.117	0.002	0.001	0.886	0.301	0.028	0.164
Compound_61	Clc1ccc(cc1)C(=O)C(Cl)C	0.961	0.124	0.767	0.706	0.784	0.798	0.974	0.975	0.438	0.996	0.392
Compound_62	FC(C1(F)OC1(F)F)(F)F	0.88	0.254	0.17	0.648	0.561	0.093	0.949	0.965	0.17	1.0	0.922
Compound_63	CCCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.977	0.72	0.502	0.592	0.967	0.99	0.969	0.983	0.792	0.95	0.966
Compound_64	COC(=O)[C@H](N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C	0.781	0.666	0.844	0.477	0.853	0.574	0.963	0.96	0.488	0.828	0.311
Compound_65	CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)N	0.038	0.399	0.002	0.295	0.287	0.107	0.009	0.283	0.265	0.083	0.146
Compound_66	Oc1ccccc1Cl	0.921	0.149	0.526	0.57	0.516	0.069	0.895	0.875	0.872	0.994	0.918
Compound_67	O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.906	1.0	0.041	0.847	0.882	0.942	0.036	0.698	0.114	0.418	0.065
Compound_68	CC=C=C	0.898	0.124	0.656	0.636	0.095	0.003	0.996	0.967	0.931	1.0	0.832
Compound_69	Cc1cc(C)c(c(c1)C)O	0.625	0.084	0.731	0.575	0.109	0.677	0.103	0.893	0.83	0.982	0.43
Compound_70	OC1CCCCCCCCCCC1	0.928	0.063	0.061	0.505	0.09	0.091	0.875	0.363	0.25	0.874	0.435
Compound_71	CCN(CCC#N)CC	0.259	0.318	0.03	0.113	0.073	0.034	0.013	0.337	0.517	0.563	0.778
Compound_72	C=CCOC(=O)C(OC(=O)c1cc(N)ccc1Cl)(C)C	0.693	0.516	0.896	0.693	0.415	0.692	0.766	0.984	0.256	0.781	0.405
Compound_73	CCCCCCCCC(=O)NCc1ccc(c(c1)OC)O	0.053	0.538	0.112	0.579	0.02	0.206	0.007	0.254	0.372	0.005	0.045
Compound_74	CCOc1ncc(c2c1C(C(=C(N2)C)C(=O)O)c1ccc(cc1OC)C#N)C	0.593	0.821	0.351	0.374	0.566	0.602	0.837	0.153	0.497	0.515	0.963
Compound_75	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C	0.804	0.736	0.337	0.528	0.813	0.657	0.991	0.852	0.95	0.913	0.718
Compound_76	CCOc1cc(CC#N)ccc1OCC	0.352	0.101	0.823	0.608	0.422	0.34	0.759	0.961	0.116	0.269	0.788
Compound_77	Clc1ccc(c(c1)C(=O)c1ccccc1)NCC1CC1	0.475	0.483	0.525	0.535	0.686	0.722	0.344	0.362	0.631	0.54	0.923
Compound_78	CN1CCC23C4C1Cc1c3c(OC2C(C=C4)O)c(cc1)OCCN1CCOCC1	0.648	0.694	0.096	0.246	0.177	0.262	0.004	0.612	0.137	0.403	0.394
Compound_79	ClC(c1ccccc1C(Cl)(Cl)Cl)Cl	0.914	0.186	0.773	0.695	0.597	0.805	0.995	0.973	0.125	0.999	0.74
Compound_80	COc1cc(ccc1N=NC(C(=O)Nc1cc(Cl)ccc1OC)C(=O)C)N(=O)=O	0.567	0.752	0.995	0.709	0.411	0.581	0.614	0.628	0.447	0.994	0.828
Compound_81	O=C1NCC=CC(=C[C@@H](O)CC(=O)Cc2nc(C(=O)N3C(C(=O)O[C@@H]([C@@H](C=C1)C)C(C)C)CCC3)co2)C	0.532	0.573	0.114	0.39	0.481	0.605	0.054	0.961	0.405	0.381	0.579
Compound_82	COC(C(C(F)(F)F)C(F)(F)F)(F)F	0.874	0.093	0.675	0.62	0.156	0.019	0.99	0.95	0.403	0.993	0.937
Compound_83	CCC(C(=O)Cl)(C)C	0.918	0.087	0.347	0.687	0.07	0.067	0.993	0.996	0.591	0.997	0.915
Compound_84	C#CC1(O)CCC2C1(CC)CCC1C2CCC2=CC(=O)CCC12	0.986	1.0	0.058	0.76	0.924	0.898	0.037	0.967	0.735	0.997	0.328
Compound_85	CCOC(=O)CC1(CCCCC1)C#N	0.93	0.203	0.372	0.653	0.486	0.121	0.816	0.98	0.289	0.583	0.919
Compound_86	N#CCNc1ccccc1	0.846	0.349	0.811	0.449	0.208	0.074	0.017	0.604	0.859	0.132	0.874
Compound_87	ClCC(Cl)(Cl)Cl	0.928	0.073	0.433	0.635	0.445	0.813	0.927	0.891	0.208	0.999	0.945
Compound_88	OCCOCCOCCO	0.625	0.06	0.086	0.469	0.079	0.231	0.111	0.138	0.249	0.68	0.671
Compound_89	OCC(C1CCCCCCCCCCC1)C	0.928	0.092	0.042	0.481	0.064	0.026	0.882	0.069	0.237	0.142	0.477
Compound_90	CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.195	0.653	0.013	0.229	0.093	0.509	0.03	0.016	0.189	0.115	0.08
Compound_91	CCOc1ccc(cc1)N=C(Nc1ccc(cc1)OC)Nc1ccc(cc1)OC	0.462	0.689	0.785	0.536	0.977	0.932	0.346	0.105	0.26	0.491	0.588
Compound_92	N#Cc1ccc(cc1)C	0.949	0.212	0.705	0.596	0.339	0.042	0.995	0.472	0.837	0.974	0.698
Compound_93	CCSCCSP(=S)(OCC)OCC	0.746	0.03	0.864	0.534	0.319	0.063	0.983	0.087	0.181	0.999	0.852
Compound_94	CCCCCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.056	0.011	0.995	0.93	0.288	0.994	0.862
Compound_95	CCOP(=S)(c1ccccc1)Oc1ccc(cc1)N(=O)=O	0.915	0.806	0.64	0.724	0.961	0.363	0.996	0.52	0.062	0.715	0.849
Compound_96	ClC1=C(Cl)C2(C(C1(Cl)C1C2C2C(O1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl	0.894	0.678	0.866	0.7	0.789	0.65	0.987	0.969	0.2	0.999	0.966
Compound_97	OC(c1ccccc1Cl)CNC(C)(C)C	0.006	0.219	0.04	0.26	0.042	0.036	0.0	0.007	0.089	0.019	0.161
Compound_98	N#Cc1c(Cl)cccc1Cl	0.98	0.127	0.768	0.673	0.752	0.081	0.992	0.835	0.662	0.994	0.891
Compound_99	[O-][Cl](=O)(=O)=O	0.911	0.243	0.732	0.561	0.696	0.063	0.679	0.855	0.924	0.988	0.748
Compound_100	NCc1ccco1	0.106	0.171	0.385	0.463	0.007	0.227	0.03	0.372	0.26	0.083	0.422
Compound_101	[NH3+]C[C@@H]1CCC[C@@H](C1)C[NH3+]	0.175	0.096	0.234	0.375	0.025	0.062	0.001	0.174	0.865	0.64	0.21
Compound_102	CC(c1cc(C)c(c(c1)C)N)(c1ccc(cc1)C(c1cc(C)c(c(c1)C)N)(C)C)C	0.876	0.608	0.966	0.563	0.916	0.991	0.995	0.632	0.948	0.824	0.953
Compound_103	Cc1ccccc1F	0.959	0.086	0.732	0.65	0.02	0.006	0.994	0.458	0.764	0.999	0.104
Compound_104	NCCC(N1CC1)C	0.027	0.271	0.01	0.102	0.307	0.397	0.001	0.195	0.187	0.083	0.28
Compound_105	OC(=O)c1cc(ccc1C(=O)O)C(=O)O	0.574	0.08	0.409	0.407	0.061	0.083	0.933	0.531	0.655	0.083	0.393
Compound_106	C=CC(=O)OCCCCCC(C)C	0.991	0.006	0.708	0.775	0.721	0.221	0.994	0.998	0.519	1.0	0.877
Compound_107	ClC(=C(Cl)Cl)C(=C)Cl	0.932	0.408	0.433	0.588	0.547	0.741	0.998	0.994	0.612	1.0	0.869
Compound_108	ClCC(=O)c1ccc(cc1Cl)Cl	0.982	0.098	0.69	0.775	0.848	0.701	0.995	0.997	0.95	0.994	0.918
Compound_109	Nc1ccccc1S(=O)(=O)O	0.528	0.204	0.959	0.323	0.618	0.37	0.59	0.057	0.469	0.008	0.141
Compound_110	Cc1ccc(cc1)S(=O)(=O)O[C@H]1[C@H]2OC[C@@H](O2)[C@H]2[C@H]1O2	0.763	0.627	0.757	0.574	0.672	0.421	0.29	0.696	0.382	0.053	0.356
Compound_111	ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl	0.906	0.412	0.44	0.648	0.731	0.446	0.988	1.0	0.901	0.997	0.865
Compound_112	Oc1ccc(c(c1)O)Cl	0.945	0.237	0.56	0.553	0.453	0.121	0.795	0.321	0.732	0.944	0.824
Compound_113	Nc1ccncc1	0.136	0.27	0.682	0.568	0.051	0.111	0.012	0.028	0.897	0.891	0.087
Compound_114	CCCCCCCCCCCCCCCCCCN=C=O	0.947	0.11	0.498	0.567	0.082	0.803	0.996	0.901	0.973	0.981	0.678
Compound_115	CC1CCCCC1	0.969	0.105	0.294	0.456	0.043	0.018	0.991	0.817	0.919	0.998	0.244
Compound_116	CCCCCO	0.695	0.037	0.113	0.556	0.023	0.021	0.952	0.494	0.115	0.74	0.545
Compound_117	O=N(=O)c1cc(ccc1N(=O)=O)C(=O)O	0.722	0.191	0.688	0.412	0.43	0.06	0.895	0.988	0.466	0.862	0.847
Compound_118	ClC(=O)c1cc(F)c(c(c1F)F)F	0.955	0.093	0.959	0.747	0.181	0.17	0.999	0.999	0.444	0.999	0.743
Compound_119	ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.923	0.659	0.242	0.52	0.886	0.543	0.993	0.356	0.293	0.997	0.944
Compound_120	CC1=C(C)S(=O)(=O)CCS1(=O)=O	0.383	0.644	0.301	0.5	0.196	0.064	0.957	0.993	0.527	0.964	0.166
Compound_121	O=C=NS(=O)(=O)Cl	0.796	0.136	0.348	0.683	0.683	0.136	0.836	1.0	0.599	0.986	0.699
Compound_122	CN(C(C)C)C	0.271	0.094	0.054	0.179	0.017	0.042	0.005	0.692	0.354	0.939	0.484
Compound_123	N#CCC(=O)c1ccccc1Cl	0.926	0.179	0.471	0.624	0.614	0.374	0.989	0.989	0.573	0.904	0.978
Compound_124	COP(=O)(SCn1c(=O)oc2c1ncc(c2)Cl)OC	0.458	0.6	0.946	0.535	0.177	0.098	0.375	0.967	0.623	0.388	0.918
Compound_125	Brc1cc(Br)c(c(c1)C(=O)N)O	0.776	0.435	0.071	0.408	0.673	0.838	0.804	0.187	0.318	0.186	0.538
Compound_126	CCOC(=O)C(NC(=O)c1ccc(cc1)NC)CCC(=O)OCC	0.226	0.39	0.695	0.432	0.235	0.166	0.034	0.114	0.402	0.472	0.234
Compound_127	O=CC(C=O)Br	0.86	0.077	0.502	0.639	0.585	0.443	0.998	1.0	0.849	0.952	0.988
Compound_128	CCCCCc1cc(O)c2c(c1)OC(C1C2C=C(CO)CC1)(C)C	0.677	0.572	0.47	0.55	0.832	0.576	0.441	0.802	0.731	0.796	0.873
Compound_129	CCCCOCCOCCOCO	0.748	0.091	0.044	0.583	0.122	0.313	0.466	0.441	0.598	0.924	0.545
Compound_130	CC(N)C	0.186	0.035	0.156	0.39	0.021	0.02	0.001	0.007	0.666	0.916	0.313
Compound_131	CNC(C1CCC(C(O1)OC1C(N)CC(C(C1O)OC1OCC(C(C1O)NC)(C)O)N)N)C	0.022	0.78	0.002	0.261	0.177	0.253	0.001	0.049	0.131	0.028	0.25
Compound_132	O=C(N1CCN(CC1)c1ccc(nc1)N)OC(C)(C)C	0.038	0.563	0.025	0.536	0.034	0.364	0.004	0.139	0.316	0.307	0.188
Compound_133	OCc1cnc2c(n1)c(N)nc(n2)N	0.41	0.637	0.037	0.371	0.244	0.25	0.008	0.709	0.68	0.208	0.945
Compound_134	OC(=O)C1C2CCC(N1C(=O)OC(C)(C)C)C2	0.065	0.494	0.003	0.202	0.174	0.276	0.094	0.491	0.328	0.38	0.132
Compound_135	CCC1C(=O)CCC1=O	0.941	0.28	0.183	0.439	0.047	0.086	0.75	0.038	0.312	0.972	0.906
Compound_136	CCCCNC(=O)OCC#C	0.059	0.158	0.268	0.31	0.041	0.247	0.006	0.204	0.39	0.485	0.567
Compound_137	Clc1cc(C)c2c(c1)c1cc(Cl)c(c(c1o2)Cl)Cl	0.761	0.507	0.993	0.638	0.626	0.773	0.787	0.993	0.653	0.998	0.978
Compound_138	O=C1COCCN1c1ccc(cc1)N(=O)=O	0.874	0.465	0.524	0.523	0.052	0.815	0.538	0.23	0.29	0.797	0.133
Compound_139	O=C(c1ccc(c(c1)C(=O)OCC1OC1)C(=O)OCC1OC1)OCC1OC1	0.677	0.227	0.97	0.67	0.815	0.465	0.96	0.015	0.809	0.855	0.965
Compound_140	CC(CCC=C(C)C)CCOC(=O)C	0.919	0.021	0.455	0.713	0.229	0.019	0.968	0.982	0.795	0.999	0.94
Compound_141	CN(Cc1cc(ccc1O)C(=O)C)C	0.376	0.352	0.468	0.39	0.076	0.962	0.014	0.752	0.604	0.004	0.013
Compound_142	OCC(C(=O)O)N	0.021	0.092	0.008	0.108	0.047	0.01	0.001	0.039	0.053	0.0	0.041
Compound_143	COc1ccc(cc1)c1ssc(=S)c1	0.952	0.661	0.813	0.77	0.117	0.898	0.866	0.905	0.767	0.999	0.731
Compound_144	COC(=CC)C	0.868	0.206	0.689	0.655	0.071	0.006	0.99	0.965	0.85	0.997	0.952
Compound_145	CC1CCOB(O1)OCCC(OB1OCCC(O1)C)C	0.647	0.52	0.172	0.531	0.5	0.744	0.986	0.671	0.474	0.843	0.677
Compound_146	CC1=CCC(CC1)C(O)(C)C	0.876	0.184	0.27	0.525	0.183	0.03	0.067	0.785	0.436	0.772	0.793
Compound_147	COC1CCC2(CC1)NC(=O)C(=C2O)c1cc(C)ccc1C	0.735	0.799	0.092	0.312	0.057	0.546	0.57	0.189	0.43	0.083	0.806
Compound_148	CC#CCn1c(nc2c1c(=O)n(c(=O)n2C)Cc1nc(C)c2c(n1)cccc2)N1CCC[C@H](C1)N1C(=O)c2c(C1=O)cccc2	0.564	0.573	0.051	0.241	0.756	0.635	0.963	0.16	0.414	0.559	0.419
Compound_149	C=CCc1cc(ccc1O)C(c1ccc(c(c1)CC=C)O)(C)C	0.924	0.477	0.917	0.714	0.905	0.995	0.382	0.999	0.276	0.97	0.555
Compound_150	CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C	0.822	0.656	0.05	0.221	0.542	0.653	0.803	0.461	0.119	0.811	0.298
Compound_151	CCNCC	0.064	0.1	0.038	0.351	0.007	0.002	0.001	0.012	0.337	0.969	0.462
Compound_152	ClC1=C(Cl)C(C(C1Cl)(Cl)Cl)(Cl)Cl	0.921	0.67	0.934	0.599	0.749	0.652	0.998	0.781	0.44	0.998	0.818
Compound_153	Cc1ccc(cc1)N(C)C	0.882	0.453	0.941	0.566	0.17	0.598	0.949	0.359	0.908	0.919	0.458
Compound_154	CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)Cl)C(=O)CO	0.978	1.0	0.421	1.0	0.733	0.898	0.392	0.089	0.318	0.195	0.111
Compound_155	[NH3+]CCCCCCCCC[NH3+]	0.321	0.027	0.247	0.42	0.04	0.087	0.002	0.448	0.869	0.529	0.423
Compound_156	NC(=NC(=O)c1nc(Cl)c(nc1N)N)N	0.271	0.341	0.931	0.506	0.343	0.129	0.019	0.9	0.646	0.258	0.118
Compound_157	SC#N	0.842	0.27	0.123	0.475	0.618	0.19	0.634	0.491	0.979	0.999	0.926
Compound_158	Cc1cccnc1	0.347	0.183	0.562	0.528	0.005	0.061	0.006	0.015	0.763	0.709	0.106
Compound_159	CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2	0.601	0.652	0.806	0.569	0.03	0.723	0.883	0.858	0.561	0.989	0.929
Compound_160	COc1ccccc1P(c1ccccc1)c1ccccc1	0.487	0.59	0.88	0.609	0.946	0.499	0.975	0.018	0.857	0.981	0.874
Compound_161	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(C)C	0.927	0.0	0.325	0.714	0.08	0.11	0.995	0.772	0.336	0.956	0.899
Compound_162	O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1	0.404	0.581	0.885	0.574	0.747	0.756	0.809	0.971	0.375	0.894	0.533
Compound_163	O1CC1COc1ccccc1	0.181	0.247	0.663	0.656	0.61	0.098	0.863	0.932	0.91	0.992	0.819
Compound_164	OCCCCCCC(C)C	0.919	0.097	0.477	0.527	0.061	0.037	0.923	0.164	0.06	0.264	0.356
Compound_165	C=CCS(=O)(=O)O	0.705	0.114	0.126	0.295	0.275	0.142	0.964	0.877	0.315	0.574	0.248
Compound_166	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCC[C@@H](CCCC(C)C)C	0.732	0.346	0.247	0.494	0.409	0.095	0.494	0.323	0.317	0.998	0.278
Compound_167	CN1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.777	0.564	0.385	0.592	0.512	0.645	0.699	0.749	0.489	0.761	0.512
Compound_168	CCCCNC(=O)c1ccc(cc1O)Cl	0.122	0.456	0.315	0.359	0.194	0.364	0.026	0.084	0.461	0.047	0.049
Compound_169	CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C	0.952	0.797	0.991	0.81	0.921	0.725	0.993	0.942	0.362	0.822	0.932
Compound_170	C1CCC2C(C1)O2	0.896	0.276	0.119	0.498	0.185	0.18	0.981	0.918	0.42	0.999	0.553
Compound_171	Brc1cnc2c(c1)cc[nH]2	0.485	0.612	0.816	0.51	0.416	0.708	0.001	0.639	0.772	0.851	0.239
Compound_172	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CO)NC(=O)[C@H](CC(C)C)N)C	0.009	0.092	0.009	0.202	0.042	0.008	0.0	0.007	0.245	0.01	0.033
Compound_173	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CO	0.964	1.0	0.421	1.0	0.648	0.934	0.078	0.089	0.28	0.224	0.072
Compound_174	Oc1ccc(cc1N)S(=O)(=O)O	0.435	0.256	0.975	0.446	0.464	0.591	0.431	0.026	0.417	0.028	0.478
Compound_175	CC(COCC(N1CCCC1)CN(c1ccccc1)Cc1ccccc1)C	0.053	0.57	0.076	0.091	0.311	0.792	0.013	0.058	0.268	0.288	0.275
Compound_176	OC(=O)CCC(=O)O	0.35	0.024	0.047	0.193	0.067	0.02	0.302	0.199	0.557	0.002	0.105
Compound_177	NCCc1cc(OC)c(cc1OC)SCC	0.819	0.335	0.447	0.565	0.441	0.567	0.006	0.048	0.218	0.057	0.264
Compound_178	O=C=Nc1ccc(c(c1)Cl)Cl	0.866	0.533	0.955	0.676	0.274	0.421	0.999	0.991	0.644	0.981	0.857
Compound_179	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C	0.952	0.608	0.711	0.646	0.99	0.752	0.947	0.405	0.302	0.129	0.444
Compound_180	NCCCN(CCO)CCO	0.006	0.069	0.028	0.104	0.014	0.009	0.0	0.166	0.619	0.006	0.138
Compound_181	OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.943	0.064	0.388	0.605	0.447	0.059	0.992	0.065	0.253	0.916	0.96
Compound_182	CN(c1ccc2c(c1)oc1=c([nH]2)c(cc(=O)c1=O)C(=O)O)C	0.473	0.693	0.816	0.369	0.683	0.543	0.905	0.421	0.595	0.119	0.383
Compound_183	Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C	0.227	0.605	0.002	0.286	0.545	0.725	0.049	0.07	0.058	0.022	0.14
Compound_184	Clc1cccc(c1)N1N=C(CC1=O)C	0.768	0.376	0.867	0.632	0.352	0.486	0.993	0.332	0.41	0.026	0.476
Compound_185	O=C(C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)NC1(C)OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O	0.821	0.339	0.205	0.255	0.599	0.653	0.796	0.527	0.211	0.254	0.188
Compound_186	OC(=O)C1CCCO1	0.302	0.143	0.058	0.321	0.045	0.065	0.893	0.381	0.023	0.018	0.178
Compound_187	OC(=O)c1ccc(c(c1)N)C(=O)O	0.283	0.329	0.594	0.298	0.167	0.219	0.867	0.043	0.571	0.013	0.571
Compound_188	N#Cc1ccccc1C	0.948	0.166	0.779	0.604	0.384	0.024	0.978	0.609	0.808	0.96	0.826
Compound_189	Cc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1Cl)Cl	0.605	0.507	0.959	0.65	0.717	0.798	0.717	0.945	0.63	0.998	0.978
Compound_190	CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC	0.386	0.523	0.908	0.458	0.224	0.463	0.107	0.093	0.471	0.069	0.62
Compound_191	CC(c1ccc(cc1)OCC1OC1)(C)C	0.212	0.314	0.676	0.667	0.819	0.898	0.788	0.977	0.862	0.965	0.598
Compound_192	Oc1ccc(cc1)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C	0.012	0.515	0.003	0.031	0.235	0.132	0.002	0.008	0.05	0.002	0.028
Compound_193	OC(=O)C(Br)(Br)Cl	0.751	0.016	0.047	0.438	0.604	0.142	0.94	0.998	0.845	0.668	0.975
Compound_194	O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C	0.744	0.245	0.147	0.352	0.214	0.291	0.643	0.149	0.405	0.151	0.575
Compound_195	CCCCCCCC(=O)NCC(=O)O	0.032	0.068	0.018	0.241	0.044	0.006	0.002	0.027	0.269	0.015	0.039
Compound_196	CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC	0.974	0.99	0.432	0.986	0.875	0.93	0.529	0.511	0.352	0.702	0.162
Compound_197	CCCCOC(=O)C=CC(=O)O	0.92	0.031	0.05	0.517	0.811	0.499	0.987	0.983	0.826	0.676	0.874
Compound_198	Oc1ccc2c(c1)ccc1c2CCC2(C1CCC2=O)C	0.835	0.904	0.331	0.526	0.98	1.0	0.068	0.773	0.382	0.999	0.985
Compound_199	O=C(C(=C)C)OC1CCCCC1	0.968	0.415	0.047	0.538	0.435	0.076	0.925	0.76	0.853	1.0	0.582
Compound_200	OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1	0.829	0.564	0.882	0.672	0.902	0.935	0.948	0.893	0.622	0.294	0.337
Compound_201	BrC(Br)Br	0.9	0.087	0.324	0.575	0.525	0.185	0.888	0.983	0.926	1.0	0.896
Compound_202	Clc1ccc2c(c1)nn(n2)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.261	0.788	0.763	0.655	0.099	0.841	0.717	0.269	0.82	0.985	0.859
Compound_203	c1ccc2c(c1)N(C1CN3CCC1CC3)c1ccccc1CC2	0.064	0.716	0.432	0.133	0.64	0.529	0.069	0.091	0.395	0.148	0.257
Compound_204	COC(=O)C=CC(=O)OC	0.947	0.037	0.574	0.646	0.474	0.098	0.998	0.999	0.956	0.974	0.868
Compound_205	CCc1cccc(c1)C	0.623	0.133	0.744	0.598	0.043	0.068	0.977	0.704	0.839	0.996	0.297
Compound_206	COC(=O)c1sc(cc1N(C(=O)[C@@H]1CC[C@H](CC1)C)C1CCC2(CC1)OCCO2)I	0.524	0.659	0.167	0.472	0.522	0.691	0.197	0.354	0.407	0.412	0.698
Compound_207	CC(C(C(COC(=O)C(C)C)(C)C)OC(=O)c1ccccc1C(=O)OCc1ccccc1)C	0.84	0.58	0.798	0.696	0.303	0.491	0.993	0.153	0.279	0.467	0.775
Compound_208	O=C=Nc1ccc(cc1)Cc1ccccc1	0.712	0.803	0.893	0.604	0.696	0.973	0.999	0.744	0.9	0.985	0.936
Compound_209	CCCCCCCCC(CCCCCC)CO	0.928	0.041	0.07	0.566	0.087	0.157	0.977	0.11	0.578	0.826	0.666
Compound_210	Oc1ccccc1Br	0.97	0.134	0.526	0.57	0.556	0.559	0.991	0.875	0.718	0.996	0.929
Compound_211	BrC1CCC(Br)C(=O)CCC(C(CCC1Br)Br)Br	0.974	0.158	0.279	0.646	0.707	0.49	0.981	0.99	0.388	1.0	0.536
Compound_212	Oc1c(cc(cc1C(C)(C)C)Cn1c(=S)sc2c1cccc2)C(C)(C)C	0.577	0.595	0.409	0.589	0.674	0.913	0.104	0.802	0.938	0.983	0.614
Compound_213	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC	0.992	0.087	0.434	0.753	0.559	0.111	0.998	0.892	0.298	1.0	0.927
Compound_214	Clc1cc(cc(c1O)Cl)c1cc(Cl)c(c(c1)Cl)O	0.975	0.681	0.812	0.698	0.934	0.769	0.997	0.991	0.923	0.986	0.99
Compound_215	COC(=O)CCc1ccc(cc1)OCC(CNC(C)C)O	0.015	0.535	0.025	0.236	0.097	0.044	0.011	0.04	0.259	0.005	0.015
Compound_216	Fc1ccc2c(c1)CCC(O2)C1CO1	0.269	0.406	0.92	0.731	0.607	0.245	0.288	0.907	0.794	0.678	0.825
Compound_217	NNC(=NN)N	0.418	0.149	0.943	0.364	0.51	0.141	0.003	0.302	0.815	0.248	0.273
Compound_218	O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C	0.078	0.208	0.046	0.672	0.075	0.01	0.037	0.09	0.334	0.025	0.245
Compound_219	CCCCCCCCC(=O)OCC(CCCC)CC	0.871	0.012	0.147	0.692	0.08	0.056	0.999	0.357	0.229	0.997	0.905
Compound_220	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.691	0.744	0.002	0.162	0.224	0.59	0.026	0.057	0.073	0.058	0.805
Compound_221	NC1CCCc2c1cccc2	0.186	0.326	0.476	0.52	0.02	0.208	0.082	0.067	0.639	0.528	0.126
Compound_222	CCOC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2	0.469	0.486	0.494	0.599	0.088	0.409	0.562	0.4	0.318	0.325	0.177
Compound_223	CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C	0.149	0.645	0.004	0.086	0.144	0.616	0.196	0.105	0.642	0.011	0.074
Compound_224	OCCc1ccc(cc1)OCC(C=O)O	0.092	0.171	0.525	0.485	0.21	0.255	0.872	0.379	0.094	0.409	0.293
Compound_225	N#Cc1c(N)cccc1F	0.933	0.344	0.9	0.615	0.484	0.064	0.982	0.951	0.849	0.982	0.659
Compound_226	OCC(c1ccc(cc1Cl)Cl)Cn1cncn1	0.369	0.636	0.643	0.866	0.159	0.881	0.076	0.339	0.427	0.003	0.5
Compound_227	BrC(=O)C(Br)(C)C	0.911	0.077	0.402	0.667	0.593	0.09	0.99	0.985	0.793	0.995	0.944
Compound_228	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.968	0.144	0.664	0.603	0.66	0.805	0.998	0.984	0.755	0.999	0.087
Compound_229	OC[C@H]1OC([C@H]([C@@H]1O)O)n1cnc2c1nc(N)nc2OC	0.706	0.669	0.81	0.478	0.09	0.302	0.004	0.763	0.356	0.141	0.967
Compound_230	Nc1ccc(cc1)Oc1ccc(cc1)N	0.801	0.79	0.952	0.695	0.737	0.969	0.99	0.983	0.943	0.971	0.99
Compound_231	C1=CCC(CC1)c1ccc(cc1)C1CCCC=C1	0.717	0.323	0.401	0.641	0.54	0.796	0.97	0.84	0.915	0.994	0.538
Compound_232	CCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.808	0.494	1.0	0.999	0.986	1.0	0.94
Compound_233	C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.567	0.445	0.779	0.566	0.951	0.398	0.999	0.635	0.943	0.984	0.758
Compound_234	CCCCCn1cc(c2c1cccc2)C(=O)Cc1ccccc1OC	0.394	0.708	0.661	0.579	0.455	0.725	0.962	0.368	0.784	0.141	0.833
Compound_235	COc1ccc(cc1)CC(N(CCCCOC(=O)c1ccc(c(c1)OC)OC)CC)C	0.053	0.493	0.575	0.127	0.284	0.705	0.067	0.053	0.308	0.046	0.47
Compound_236	Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	0.241	0.665	0.739	0.794	0.89	0.685	0.457	0.901	0.912	0.754	0.942
Compound_237	Oc1ccc(cc1)CCCCNC[C@@H](c1ccc(c(c1)O)O)O	0.018	0.456	0.007	0.088	0.235	0.025	0.007	0.059	0.123	0.296	0.052
Compound_238	CCCCCCCCCCCCCC[N+](C)(C)C	0.94	0.689	0.042	0.664	0.056	0.823	0.992	0.767	0.623	0.082	0.238
Compound_239	CCCC[C@@H]1CCC(CC1)c1ccc(cc1)C(=O)C	0.92	0.307	0.184	0.489	0.136	0.645	0.401	0.429	0.545	0.996	0.694
Compound_240	COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O	0.084	0.575	0.464	0.187	0.875	0.659	0.95	0.008	0.36	0.486	0.564
Compound_241	CC(Cc1ccc(cc1)O)NCC(c1cc(O)cc(c1)O)O	0.047	0.624	0.005	0.017	0.238	0.127	0.002	0.016	0.672	0.028	0.05
Compound_242	Oc1cccc(c1)C(C)C	0.769	0.09	0.727	0.584	0.408	0.03	0.915	0.939	0.186	0.414	0.083
Compound_243	O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C1(C)OCCO1)C)C	0.923	1.0	0.036	0.779	0.986	0.971	0.766	0.856	0.43	0.906	0.208
Compound_244	CON(C(=O)C=C(OP(=O)(OC)OC)C)C	0.532	0.189	0.91	0.612	0.299	0.069	0.591	0.91	0.425	0.776	0.631
Compound_245	CCCCCCCCCCCCCCCCCCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.543	0.121	1.0	0.987	0.703	1.0	0.856
Compound_246	Clc1cccc(c1Cl)c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.988	0.389	0.987	0.758	0.789	0.756	0.991	0.732	0.844	0.995	0.816
Compound_247	CC(=O)OCCC(C(=O)C)Cl	0.839	0.05	0.516	0.739	0.451	0.142	0.999	0.993	0.563	0.486	0.936
Compound_248	CC(CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C)C	0.871	0.002	0.658	0.693	0.086	0.053	0.996	0.551	0.1	0.99	0.859
Compound_249	OCC([C@H]1OC2[C@@H]([C@H]1O)O[C@H](O2)C(Cl)(Cl)Cl)O	0.505	0.328	0.029	0.58	0.11	0.248	0.153	0.453	0.319	0.738	0.356
Compound_250	CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(c(c2I)C(=O)NC)I)c(c(c1I)C(=O)O)I	0.081	0.589	0.054	0.3	0.078	0.431	0.011	0.25	0.211	0.035	0.056
Compound_251	ClCCOS(=O)OC(COc1ccc(cc1)C(C)(C)C)C	0.464	0.504	0.741	0.64	0.55	0.823	0.916	0.937	0.752	0.89	0.347
Compound_252	CC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)c1ccccc1	0.062	0.299	0.05	0.079	0.12	0.109	0.038	0.049	0.295	0.016	0.099
Compound_253	Cc1cn([C@@H]2O[C@@H](C=C2)CO)c(=O)[nH]c1=O	0.367	0.199	0.027	0.188	0.093	0.356	0.023	0.038	0.307	0.014	0.744
Compound_254	CCCCCCCCCCCCCCCCCC(C)C	0.993	0.074	0.763	0.557	0.142	0.121	0.999	0.882	0.603	1.0	0.851
Compound_255	CCCN	0.13	0.046	0.052	0.368	0.019	0.01	0.001	0.005	0.435	0.513	0.364
Compound_256	Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.682	0.487	0.898	0.536	0.059	0.476	0.028	0.157	0.826	0.017	0.667
Compound_257	O[C@@H](COc1ccccc1C1CCCC1)CNC(C)(C)C	0.015	0.439	0.007	0.147	0.05	0.111	0.01	0.003	0.341	0.009	0.09
Compound_258	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl	0.099	0.18	0.507	0.18	0.952	0.529	0.63	0.093	0.95	0.222	0.428
Compound_259	CC(c1ccccc1)(c1ccc(cc1)Nc1ccc(cc1)C(c1ccccc1)(C)C)C	0.957	0.563	0.912	0.565	0.986	0.978	0.987	0.937	0.837	0.911	0.908
Compound_260	Cc1c(C)cccc1O	0.807	0.093	0.766	0.69	0.239	0.019	0.673	0.971	0.76	0.948	0.343
Compound_261	CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)O)C	0.65	0.562	0.623	0.399	0.724	0.19	0.948	0.003	0.438	0.416	0.5
Compound_262	CCOC(=O)c1sc(nc1C)c1ccc(c(c1)C#N)OCC(C)C	0.539	0.743	1.0	0.775	0.5	0.89	0.972	0.922	0.905	0.112	0.857
Compound_263	Nc1ccc(cc1N)S(=O)(=O)O	0.608	0.278	0.969	0.361	0.5	0.575	0.163	0.054	0.365	0.033	0.106
Compound_264	c1cc(OCC2CO2)cc(c1)N(CC1CO1)CC1CO1	0.191	0.764	0.702	0.606	0.901	0.487	0.248	0.958	0.701	0.996	0.918
Compound_265	CC1=NN(C(=O)C1)c1cccc(c1)S(=O)(=O)O	0.446	0.328	0.582	0.302	0.416	0.591	0.265	0.05	0.4	0.008	0.238
Compound_266	CCCC1CCOC(S1)C	0.795	0.253	0.088	0.509	0.203	0.164	0.983	0.779	0.557	0.98	0.541
Compound_267	CCOC(=O)C(Cc1ccccc1)N	0.127	0.181	0.519	0.511	0.01	0.016	0.041	0.014	0.25	0.081	0.047
Compound_268	COC(=O)C1=CCC2N(C1CC2)C	0.538	0.473	0.077	0.273	0.131	0.291	0.023	0.99	0.173	0.364	0.167
Compound_269	CCn1cc[n+](c1)C	0.435	0.246	0.453	0.616	0.477	0.098	0.01	0.838	0.807	0.544	0.615
Compound_270	CCCCCCCCCCOC1OC(CO)C(C(C1O)O)O	0.426	0.175	0.017	0.517	0.123	0.203	0.654	0.126	0.741	0.745	0.072
Compound_271	NC(=O)C[C@@H](C(=O)O)N	0.01	0.098	0.002	0.109	0.046	0.005	0.001	0.004	0.216	0.0	0.05
Compound_272	ClC(N(=O)=O)(Cl)Cl	0.85	0.104	0.353	0.599	0.697	0.244	0.622	0.995	0.252	0.98	0.908
Compound_273	ClCC(C(=O)C(Cl)C)(Cl)C	0.956	0.128	0.63	0.73	0.486	0.236	0.995	0.991	0.765	0.983	0.963
Compound_274	C[NH+]1CC(c2ccccc2)c2c(C1)c(N)ccc2	0.146	0.695	0.757	0.341	0.113	0.237	0.169	0.718	0.294	0.441	0.676
Compound_275	Nc1ncc(s1)N(=O)=O	0.437	0.277	0.872	0.533	0.194	0.457	0.006	0.261	0.884	0.767	0.381
Compound_276	CCN1CCOC1(C)CCC(C)C	0.1	0.459	0.437	0.11	0.019	0.099	0.004	0.043	0.127	0.801	0.372
Compound_277	O=C(N1CC(=O)C1)OC(C)(C)C	0.178	0.286	0.027	0.555	0.106	0.131	0.024	0.946	0.275	0.076	0.416
Compound_278	COC(=O)c1ccccc1OS(=O)(=O)c1ccc(cc1)O	0.729	0.661	0.783	0.644	0.356	0.436	0.787	0.043	0.436	0.353	0.158
Compound_279	CON=C(C(=NOC)C)C(=NOCc1ccccc1C(=NOC)C(=O)NC)C	0.121	0.454	0.575	0.374	0.013	0.125	0.053	0.076	0.347	0.288	0.429
Compound_280	O=c1ccc2c(o1)cccc2	0.83	0.542	0.975	0.586	0.179	0.53	0.612	0.202	0.957	0.982	0.806
Compound_281	ClCC1COC2(O1)CCC(CC2)C(C)(C)C	0.943	0.378	0.169	0.613	0.351	0.388	0.972	0.993	0.484	0.983	0.873
Compound_282	Brc1ccc2c(c1)C(=NC(C(=N2)O)O)c1ccccn1	0.486	0.733	0.471	0.403	0.647	0.652	0.017	0.367	0.531	0.696	0.763
Compound_283	CC(O)C	0.649	0.119	0.059	0.473	0.043	0.032	0.902	0.045	0.431	0.648	0.69
Compound_284	c1cc(OCC2CO2)c2c(c1)[nH]c1c2cccc1	0.325	0.673	0.94	0.543	0.93	0.682	0.934	0.75	0.86	0.987	0.98
Compound_285	CC(NC1CCC(CC1)(c1ccccc1)c1ccccc1)C	0.048	0.343	0.232	0.294	0.215	0.81	0.568	0.1	0.06	0.021	0.274
Compound_286	Clc1cc(cc(c1)Cl)N(=O)=O	0.962	0.124	0.885	0.724	0.508	0.158	0.999	0.988	0.693	0.998	0.886
Compound_287	Nc1ccc(cc1)N1CCOCC1=O	0.635	0.451	0.512	0.505	0.029	0.557	0.065	0.074	0.414	0.053	0.134
Compound_288	Clc1cc(O)c(c(c1)Cl)Cl	0.944	0.149	0.756	0.69	0.781	0.773	0.981	0.993	0.954	0.994	0.918
Compound_289	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)NC)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C(C)[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC	0.582	0.819	0.011	0.379	0.402	0.481	0.704	0.787	0.392	0.334	0.561
Compound_290	CCOC(=O)c1cncn1C(c1ccccc1)C	0.053	0.575	0.845	0.641	0.093	0.402	0.004	0.024	0.348	0.023	0.642
Compound_291	CCCCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O	0.582	0.143	0.008	0.348	0.311	0.148	0.732	0.016	0.787	0.431	0.187
Compound_292	NC1CCC(CC1)CC1CCC(CC1)N	0.321	0.214	0.087	0.306	0.091	0.407	0.002	0.015	0.715	0.867	0.159
Compound_293	O=N(=O)NC1=NCOCN1C	0.28	0.333	0.152	0.402	0.174	0.218	0.001	0.824	0.386	0.517	0.546
Compound_294	OCC(CO)(CO)N	0.073	0.101	0.043	0.355	0.007	0.026	0.021	0.051	0.291	0.0	0.106
Compound_295	C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O	0.079	0.756	0.957	0.342	0.5	0.533	0.023	0.048	0.416	0.126	0.087
Compound_296	COC	0.882	0.099	0.407	0.502	0.149	0.058	0.957	0.755	0.887	0.985	0.804
Compound_297	C1=CC2C(C1)C1C=CC2C1	0.982	0.326	0.267	0.462	0.745	0.098	0.906	0.183	0.433	0.999	0.563
Compound_298	CCOC(=O)C(=CCP(=O)(OCC)OCC)C	0.866	0.104	0.635	0.744	0.784	0.428	0.985	0.997	0.71	1.0	0.69
Compound_299	Oc1ccc(cc1)C1(CC2CC1C1C2CCC1)c1ccc(cc1)O	0.983	0.489	0.471	0.653	0.961	0.91	0.594	0.932	0.427	0.992	0.985
Compound_300	CCC(C(=O)[O-])CC	0.787	0.046	0.11	0.301	0.031	0.001	0.983	0.631	0.227	0.862	0.91
Compound_301	O=N(=O)c1cc(c(c(c1Cl)N(=O)=O)Cl)C(F)(F)F	0.993	0.676	0.513	0.71	0.582	0.346	0.991	0.999	0.543	0.988	0.926
Compound_302	OC(=O)c1cccc(c1)C(=O)O	0.515	0.096	0.484	0.42	0.041	0.12	0.659	0.321	0.773	0.011	0.337
Compound_303	CC(c1ccccc1)(OOC(C)(C)C)C	0.774	0.166	0.4	0.553	0.073	0.108	0.92	0.299	0.727	0.953	0.634
Compound_304	Cc1cccc(c1)OCCOc1cccc(c1)C	0.14	0.586	0.898	0.701	0.671	0.412	0.97	0.901	0.521	0.884	0.612
Compound_305	COc1ccc(cc1)C(=O)Nc1ccc(cc1N)C1=NNC(=O)CC1C	0.786	0.725	0.924	0.696	0.646	0.907	0.921	0.16	0.286	0.003	0.518
Compound_306	CCC(C(CO)(CO)C)C	0.754	0.102	0.065	0.456	0.083	0.043	0.797	0.146	0.312	0.595	0.574
Compound_307	N#[N+]c1ccc(cc1Cl)c1ccc(c(c1)Cl)[N+]#N	0.983	0.732	0.965	0.86	0.753	0.763	0.998	0.8	0.957	0.991	0.903
Compound_308	CNCc1cccc2c1cccc2	0.426	0.482	0.829	0.436	0.015	0.236	0.033	0.662	0.649	0.444	0.225
Compound_309	COc1cc(CC2(O)C(N)NC(=NC2=O)N)cc(c1OC)OC	0.094	0.548	0.238	0.585	0.059	0.173	0.005	0.718	0.604	0.034	0.145
Compound_310	CC(CC(C)(C)C)CC(=O)OOC(=O)CC(CC(C)(C)C)C	0.859	0.03	0.111	0.357	0.133	0.071	0.956	0.653	0.228	0.132	0.747
Compound_311	C=CC(=O)OCCOCCOC(OCC(NC(=O)COc1ccc2c(c1)c(=O)c1c(s2)cccc1)(COC(OCCOCCOC(=O)C=C)C)COC(OCCOCCOC(=O)C=C)C)C	0.609	0.85	0.846	0.66	0.602	0.738	0.756	0.903	0.421	0.944	0.541
Compound_312	OC(=O)c1sc(c2c1OCCO2)C(=O)O	0.285	0.407	0.319	0.31	0.299	0.342	0.589	0.183	0.574	0.408	0.785
Compound_313	BrCC(COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC(CBr)(Br)C)(C)C)(Br)C	0.838	0.464	0.942	0.791	0.681	0.697	0.98	0.972	0.383	0.997	0.916
Compound_314	Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N	0.671	0.277	0.983	0.502	0.67	0.681	0.831	0.842	0.4	0.032	0.181
Compound_315	C#CC1(O)CCCCC1	0.869	0.202	0.062	0.468	0.096	0.37	0.906	0.394	0.457	0.815	0.268
Compound_316	NC(=O)NO	0.536	0.161	0.379	0.253	0.606	0.044	0.013	0.014	0.399	0.094	0.189
Compound_317	CCCCCCCCc1ccc(cc1)OCCO	0.688	0.245	0.274	0.545	0.582	0.765	0.834	0.979	0.338	0.872	0.559
Compound_318	Cn1c(N)nc2c(c1=O)[nH]cn2	0.08	0.35	0.096	0.29	0.119	0.729	0.001	0.03	0.378	0.008	0.282
Compound_319	O=C1CCC2C1(C)CCC1C2=CCc2c1ccc(c2)OS(=O)(=O)O	0.315	0.97	0.356	0.382	0.871	0.901	0.006	0.787	0.079	0.995	0.378
Compound_320	CCCCC(C(=O)OCC(COC(=O)C(CCCC)CC)(C)C)CC	0.876	0.002	0.229	0.669	0.069	0.084	0.989	0.735	0.352	0.951	0.874
Compound_321	Brc1cccc(c1Br)Oc1c(Br)c(Br)c(c(c1Br)Br)Br	0.959	0.704	0.962	0.638	0.648	0.652	0.998	0.947	0.375	0.999	0.995
Compound_322	ClCC1CO1	0.916	0.14	0.441	0.642	0.198	0.106	0.997	0.996	0.918	0.999	0.991
Compound_323	CC(OC)CCO	0.685	0.087	0.06	0.418	0.028	0.022	0.452	0.255	0.17	0.018	0.583
Compound_324	COCc1ccc(o1)C=O	0.248	0.107	0.589	0.466	0.006	0.059	0.926	0.953	0.724	0.492	0.681
Compound_325	O=C(C(C)(C)C)CCc1ccc(cc1)Cl	0.929	0.176	0.56	0.611	0.363	0.402	0.919	0.329	0.277	0.893	0.522
Compound_326	Clc1ccc2c(c1)CCc1c(C2=O)nccc1	0.141	0.631	0.641	0.525	0.271	0.247	0.005	0.412	0.603	0.967	0.969
Compound_327	CC(=O)c1cc2c(cc1C(=O)O)C(C)(C)C(CC2(C)C)C	0.719	0.427	0.024	0.363	0.388	0.672	0.66	0.212	0.592	0.614	0.56
Compound_328	COc1cc(Cl)c(c(c1O)Cl)Nc1ccccc1CC(=O)O	0.245	0.56	0.053	0.415	0.51	0.652	0.99	0.004	0.541	0.185	0.406
Compound_329	CC1(C)O[B]OC1(C)C	0.706	0.192	0.057	0.497	0.464	0.741	0.962	0.647	0.692	0.987	0.668
Compound_330	CC(=CCO)C#C	0.856	0.264	0.184	0.481	0.123	0.118	0.5	0.886	0.511	0.389	0.715
Compound_331	FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.992	0.065	0.855	0.644	0.435	0.108	0.996	0.182	0.293	1.0	0.9
Compound_332	C[C@H]1[C@H](NC(=O)C(=NOC(C(=O)O)(C)C)c2csc(n2)[NH3+])C(=O)N1S(=O)(=O)[O-]	0.234	0.428	0.014	0.205	0.127	0.274	0.002	0.166	0.298	0.121	0.537
Compound_333	CC(=O)c1cc(F)c(cc1Cl)Cl	0.946	0.086	0.873	0.707	0.536	0.42	0.993	0.987	0.482	0.998	0.625
Compound_334	CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C	0.961	0.512	0.722	0.686	0.682	0.707	0.993	0.984	0.476	0.996	0.989
Compound_335	Brc1cc(cc(c1)C(C)(C)C)C(C)(C)C	0.908	0.164	0.842	0.676	0.568	0.315	0.766	0.381	0.794	0.996	0.258
Compound_336	CCCCC(COS(=O)(=O)O)CC	0.955	0.02	0.066	0.237	0.131	0.214	0.978	0.222	0.061	0.858	0.301
Compound_337	N#CC(c1ccccc1)NC(Cc1ccccc1)C	0.024	0.485	0.205	0.304	0.231	0.394	0.187	0.233	0.489	0.659	0.791
Compound_338	OCCCNc1nc(NCCCO)c(c(c1N=Nc1c(Cl)cc(cc1S(=O)(=O)O)Cl)C)C#N	0.505	0.492	0.981	0.563	0.707	0.65	0.008	0.662	0.335	0.063	0.493
Compound_339	CCCCN(c1nc(nc(n1)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)N(CCN(c1nc(nc(n1)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)CCCNc1nc(nc(n1)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)CCCNc1nc(nc(n1)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)N(C1CC(C)(C)N(C(C1)(C)C)C)CCCC)C1CC(C)(C)N(C(C1)(C)C)C	0.276	0.626	0.062	0.238	0.657	0.652	0.388	0.188	0.748	0.921	0.368
Compound_340	CCC(c1ccccc1)N	0.272	0.133	0.269	0.528	0.007	0.228	0.041	0.035	0.649	0.407	0.039
Compound_341	NC(=N)SCc1csc(n1)N=C(N)N	0.219	0.391	0.199	0.466	0.13	0.743	0.024	0.648	0.398	0.085	0.275
Compound_342	CCO[P+](=O)OCC	0.934	0.122	0.741	0.545	0.035	0.022	0.971	0.161	0.461	0.998	0.755
Compound_343	O=c1[nH]c2c([nH]1)cccc2	0.729	0.405	0.794	0.451	0.03	0.124	0.037	0.027	0.802	0.07	0.471
Compound_344	Cc1ccc(c(c1)C)N(=O)=O	0.91	0.14	0.913	0.577	0.285	0.218	0.999	0.981	0.773	0.997	0.92
Compound_345	ClC(=O)c1ccccc1C(=O)Cl	0.947	0.114	0.789	0.684	0.177	0.129	0.998	0.977	0.824	0.978	0.965
Compound_346	Cc1ccc(cc1)OP(Oc1ccc(cc1)C)Oc1ccc(cc1)C	0.869	0.541	0.801	0.679	0.941	0.499	0.921	0.568	0.77	0.993	0.648
Compound_347	CNC(Cc1ccc(c(c1)OC)O)C	0.059	0.116	0.232	0.384	0.032	0.059	0.001	0.067	0.157	0.077	0.127
Compound_348	NCCS(=O)(=O)C	0.128	0.161	0.037	0.347	0.024	0.021	0.001	0.019	0.377	0.014	0.177
Compound_349	CCCCC[C@@H]1C(=O)CC[C@H]1C(=O)OC	0.894	0.359	0.213	0.508	0.009	0.027	0.636	0.49	0.53	0.947	0.794
Compound_350	OC1CCCCC23C1(CC3)C2	0.928	0.366	0.061	0.564	0.564	0.609	0.748	0.655	0.35	0.933	0.483
Compound_351	CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(CC1)c1cccc(c1)Cl	0.334	0.696	0.391	0.286	0.535	0.898	0.121	0.869	0.423	0.061	0.351
Compound_352	OCCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C	0.109	0.85	0.034	0.151	0.906	0.835	0.012	0.158	0.195	0.431	0.737
Compound_353	Clc1ccc2c(c1)nccc2N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl	0.087	0.716	0.86	0.207	0.879	0.655	0.458	0.925	0.827	0.311	0.309
Compound_354	CCOC(=O)C(c1ccc(cc1)C(=O)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)(C)C	0.062	0.509	0.332	0.203	0.675	0.921	0.677	0.221	0.14	0.735	0.351
Compound_355	O=C1c2ccccc2C(=O)c2c1c(ccc2O)Nc1ccccc1	0.729	0.778	0.972	0.748	0.981	0.884	0.994	0.995	0.707	0.705	0.996
Compound_356	CNN	0.471	0.095	0.541	0.474	0.44	0.138	0.007	0.891	0.88	0.856	0.412
Compound_357	COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3	0.779	0.731	0.997	0.692	0.383	0.667	0.845	0.587	0.813	0.516	0.734
Compound_358	Clc1ccc(cc1)S(=O)(=O)Cl	0.94	0.444	0.697	0.698	0.348	0.706	0.94	0.918	0.431	0.989	0.467
Compound_359	CC(C(=O)Nc1ccccc1)O	0.619	0.413	0.189	0.533	0.044	0.068	0.889	0.159	0.314	0.064	0.259
Compound_360	CC(CCCCCCCOP(=O)(OCCCCCCCC(C)C)O)C	0.955	0.07	0.242	0.372	0.148	0.093	0.987	0.021	0.256	0.778	0.402
Compound_361	CCNC1CCCCC1	0.085	0.124	0.022	0.218	0.023	0.08	0.001	0.033	0.298	0.859	0.057
Compound_362	CN(C(=[O+]n1nnc2c1cccc2)N(C)C)C	0.436	0.518	0.738	0.515	0.455	0.204	0.067	0.188	0.699	0.726	0.58
Compound_363	ONc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.129	0.2	0.06	0.227	0.249	0.387	0.013	0.011	0.068	0.017	0.347
Compound_364	COc1c(OC)c(Cl)c(c(c1Cl)Cl)Cl	0.889	0.14	0.744	0.647	0.507	0.649	0.996	0.091	0.745	0.974	0.556
Compound_365	BrCC(COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)OCC(CBr)Br)Br	0.736	0.753	0.927	0.79	0.622	0.66	0.945	0.975	0.35	0.999	0.64
Compound_366	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F	0.854	0.592	0.994	0.847	0.923	0.867	0.983	0.881	0.419	0.83	0.963
Compound_367	c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3	0.988	0.649	0.977	0.622	0.937	0.898	0.998	0.924	0.931	1.0	0.952
Compound_368	Cc1cc(ccc1Cc1ccccc1)Cc1cccc(c1O)O	0.746	0.487	0.842	0.615	0.962	0.648	0.582	0.985	0.861	0.907	0.432
Compound_369	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.952	0.953	0.02	0.871	0.905	0.898	0.989	0.979	0.95	0.008	0.918
Compound_370	COC(=O)c1nc(Cl)c(nc1N)Cl	0.302	0.448	0.417	0.467	0.314	0.18	0.223	0.919	0.889	0.913	0.035
Compound_371	OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.309	0.476	0.047	0.539	0.926	0.918	0.455	0.687	0.463	0.367	0.294
Compound_372	CN(CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2)C	0.297	0.447	0.099	0.138	0.677	0.394	0.017	0.127	0.265	0.053	0.926
Compound_373	CC(N1CCC(CC1)N(c1ccc(cc1)Cl)C(=O)Cc1ccccc1)C	0.448	0.498	0.712	0.112	0.321	0.948	0.052	0.156	0.42	0.257	0.181
Compound_374	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCCSCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.497	0.53	0.214	0.694	0.917	0.986	0.659	0.901	0.555	0.989	0.929
Compound_375	CCCCOc1ccc(cc1OCC)C=O	0.218	0.25	0.293	0.605	0.267	0.376	0.211	0.828	0.356	0.925	0.581
Compound_376	CC(CCCC(CCCC(C)C)C)CCCCC(CCCC(CCCC(C)C)C)C	0.993	0.076	0.763	0.456	0.145	0.132	0.999	0.815	0.299	0.997	0.749
Compound_377	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)OC(C)(C)C	0.474	0.712	0.467	0.467	0.64	0.639	0.994	0.837	0.441	0.978	0.277
Compound_378	CCOC(=O)[C@H]1[C@@H](O)C[C@@H]2N([C@@H]1CC2)C	0.279	0.43	0.026	0.204	0.019	0.082	0.005	0.108	0.039	0.089	0.168
Compound_379	ClSC(Cl)(Cl)Cl	0.894	0.136	0.592	0.635	0.842	0.376	0.862	0.999	0.157	1.0	0.746
Compound_380	CCN(c1ccc(c(n1)C)N=C1c2nnc(n2N=C1C(C)(C)C)c1cccc(c1)C)CC	0.538	0.665	0.953	0.555	0.406	0.839	0.472	0.89	0.688	0.579	0.289
Compound_381	OP1(=O)Oc2ccccc2c2c1cccc2	0.681	0.672	0.888	0.551	0.572	0.089	0.688	0.31	0.859	0.882	0.598
Compound_382	CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C2C1(C)OC(=O)N2CCCCn1cnc(c1)c1cccnc1)C)C)(C)OC	0.56	0.727	0.083	0.491	0.395	0.679	0.046	0.231	0.356	0.343	0.087
Compound_383	CN1CCN(CC1)C1=Nc2ccc(cc2Oc2c1cc(Cl)cc2)O	0.146	0.744	0.746	0.263	0.659	0.275	0.005	0.021	0.738	0.184	0.216
Compound_384	OC(=O)C(c1ccc(cc1)CC1CCCC1=O)C	0.053	0.128	0.008	0.304	0.084	0.091	0.01	0.041	0.137	0.558	0.054
Compound_385	CCSC(=O)C=C(C=CCC(CCCC(OC)(C)C)C)C	0.922	0.086	0.399	0.545	0.755	0.506	0.993	0.989	0.236	0.999	0.985
Compound_386	CCCCCCC(=Cc1ccccc1)C=O	0.962	0.247	0.712	0.598	0.058	0.343	0.99	0.987	0.85	1.0	0.919
Compound_387	CNC(=O)Oc1cc(C)c(c(c1)C)S(=O)(=O)C	0.234	0.516	0.586	0.442	0.097	0.351	0.05	0.859	0.418	0.298	0.245
Compound_388	Clc1ccc(c(c1)N)Oc1ccccc1	0.739	0.723	0.955	0.684	0.5	0.442	0.97	0.97	0.961	0.997	0.995
Compound_389	Oc1cc(Cl)c(c(c1)Cl)Nc1ccc(cc1CC(=O)O)O	0.175	0.445	0.156	0.346	0.95	0.7	0.984	0.07	0.308	0.127	0.293
Compound_390	O=C(CC(=O)[O-])CC(=O)[O-]	0.724	0.055	0.192	0.318	0.047	0.053	0.918	0.611	0.54	0.164	0.93
Compound_391	COc1ccccc1OCC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)O	0.017	0.267	0.021	0.171	0.161	0.098	0.022	0.014	0.334	0.437	0.335
Compound_392	Clc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccccc1Cl	0.818	0.437	0.1	0.528	0.94	0.922	0.952	0.848	0.095	1.0	0.928
Compound_393	CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl	0.977	1.0	0.832	1.0	0.733	0.898	0.392	0.028	0.369	0.338	0.111
Compound_394	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C(C(Br)(Br)Br)Br	0.872	0.52	0.831	0.789	0.819	0.62	0.911	0.849	0.421	0.445	0.687
Compound_395	COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C	0.317	0.29	0.056	0.299	0.191	0.038	0.146	0.245	0.395	0.009	0.076
Compound_396	NC(C(=O)O)C(C)C	0.01	0.09	0.011	0.119	0.018	0.0	0.001	0.003	0.058	0.005	0.143
Compound_397	O=C1CCC23C(=C1)C(OC2)CC1C3CCC2(C1CCC2=O)C	0.955	0.99	0.242	0.819	0.955	0.973	0.013	0.935	0.055	0.992	0.446
Compound_398	OC(=O)CCC1C(CCC(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.864	0.576	0.551	0.455	0.876	0.346	0.799	0.605	0.068	0.95	0.45
Compound_399	Cc1ccc2c(c1)cccc2	0.952	0.562	0.963	0.632	0.109	0.095	0.968	0.99	0.973	0.999	0.918
Compound_400	O=C1CCC2=C3CCC4(C(C3CCC2=C1)CCC4O)C	0.985	1.0	0.061	0.735	0.947	0.929	0.217	0.988	0.074	0.99	0.128
Compound_401	CCOC(=O)C(CC(=O)OCC)NC1CCC(CC1)CC1CCC(CC1)NC(C(=O)OCC)CC(=O)OCC	0.138	0.409	0.141	0.43	0.34	0.142	0.237	0.109	0.387	0.766	0.355
Compound_402	CCOP(=S)(Oc1noc(c1)c1ccccc1)OCC	0.531	0.573	0.997	0.773	0.712	0.336	0.986	0.895	0.539	0.631	0.487
Compound_403	O=C1c2ncccc2c2c(C1=O)nccc2	0.214	0.816	0.44	0.73	0.056	0.898	0.005	0.979	0.391	0.422	0.986
Compound_404	CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C@@H]1CC[C@@H]([C@@H](C1)OC)Cl)C)CCCC2	0.953	0.817	0.018	0.596	0.5	0.705	0.1	0.925	0.656	0.64	0.608
Compound_405	OCN(C(=O)N)CO	0.242	0.097	0.003	0.203	0.163	0.052	0.008	0.009	0.381	0.0	0.285
Compound_406	O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)N(=O)=O	0.598	0.611	0.995	0.565	0.24	0.776	0.188	0.558	0.412	0.894	0.81
Compound_407	CCN1CCNCC1	0.037	0.237	0.003	0.186	0.003	0.0	0.0	0.126	0.337	0.203	0.047
Compound_408	[O-]C(=O)c1c(I)c(C(=O)[O-])c(c(c1I)N)I	0.512	0.327	0.838	0.452	0.305	0.22	0.816	0.361	0.353	0.788	0.425
Compound_409	NNc1ncnc(c1)N1CCOCC1	0.161	0.539	0.877	0.408	0.118	0.48	0.002	0.384	0.6	0.01	0.32
Compound_410	CN(C(CSC(=O)N)CSC(=O)N)C	0.026	0.094	0.003	0.103	0.104	0.05	0.008	0.02	0.09	0.339	0.481
Compound_411	Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1	0.036	0.57	0.258	0.128	0.659	0.706	0.028	0.033	0.235	0.004	0.177
Compound_412	O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1c(C)cc(c(c1C)S(=O)(=O)NC1CCCCC1)C)Nc1c(C)cc(c(c1C)S(=O)(=O)NC1CCCCC1)C	0.474	0.497	0.683	0.392	0.712	0.677	0.891	0.712	0.366	0.811	0.201
Compound_413	CC(CCC=C(C)C)N	0.17	0.06	0.193	0.454	0.039	0.013	0.001	0.561	0.721	0.288	0.407
Compound_414	COC(=O)C1CCCC(C1)C	0.835	0.049	0.243	0.452	0.046	0.008	0.951	0.936	0.221	0.961	0.215
Compound_415	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)OC	0.771	0.75	0.654	0.659	0.734	0.907	0.992	0.59	0.753	0.208	0.733
Compound_416	NC(=O)NCCc1ccccc1	0.059	0.164	0.061	0.19	0.005	0.139	0.011	0.005	0.467	0.001	0.022
Compound_417	Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1	0.206	0.22	0.082	0.275	0.178	0.26	0.083	0.079	0.252	0.009	0.089
Compound_418	CCOC(=O)C1CC(=CC(=O)C1)O	0.722	0.407	0.335	0.681	0.285	0.242	0.901	0.881	0.384	0.83	0.253
Compound_419	O=C=Nc1ccc(cc1)OC(F)(F)F	0.723	0.452	0.893	0.762	0.844	0.743	0.945	0.814	0.603	0.323	0.725
Compound_420	CCS(=O)(=O)Cl	0.701	0.195	0.266	0.636	0.042	0.039	0.897	0.996	0.448	0.989	0.574
Compound_421	Cc1ccc(cc1)S(=O)(=O)N(CCOS(=O)(=O)c1ccc(cc1)C)CCOS(=O)(=O)c1ccc(cc1)C	0.193	0.482	0.131	0.527	0.855	0.518	0.779	0.029	0.381	0.495	0.466
Compound_422	BrCC(COP(=O)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr)(CBr)CBr	0.883	0.27	0.595	0.664	0.274	0.499	0.988	0.999	0.488	0.998	0.865
Compound_423	Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.658	0.288	0.978	0.479	0.537	0.691	0.854	0.804	0.478	0.187	0.559
Compound_424	COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N	0.243	0.612	0.852	0.455	0.289	0.499	0.559	0.09	0.684	0.008	0.286
Compound_425	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)O	0.068	0.142	0.011	0.147	0.18	0.306	0.001	0.003	0.203	0.0	0.087
Compound_426	CCCCCCC[C@@H]1CCC(CC1)c1ccc(cc1)CC	0.873	0.27	0.154	0.54	0.236	0.587	0.926	0.866	0.912	0.998	0.643
Compound_427	Oc1ncc(cc1Cl)C(F)(F)F	0.613	0.271	0.671	0.711	0.434	0.244	0.969	0.803	0.885	0.956	0.792
Compound_428	Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(N)(C)C	0.311	0.365	0.071	0.356	0.022	0.559	0.006	0.031	0.527	0.007	0.116
Compound_429	Oc1cc(Cl)cc(c1)Br	0.959	0.168	0.738	0.603	0.616	0.331	0.991	0.636	0.857	0.908	0.891
Compound_430	CCCCC(c1ccccc1O)CCC	0.736	0.293	0.375	0.643	0.282	0.229	0.159	0.931	0.668	0.988	0.846
Compound_431	CSc1ccccc1	0.87	0.301	0.808	0.681	0.114	0.198	0.998	0.033	0.681	0.992	0.292
Compound_432	C=CN1CCCC1=O	0.153	0.483	0.259	0.592	0.047	0.063	0.118	0.857	0.337	0.83	0.556
Compound_433	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)C(=CC)C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.806	0.96	0.002	0.55	0.978	0.887	0.879	0.481	0.665	0.819	0.1
Compound_434	Clc1ccc(c(c1)Cl)C	0.936	0.076	0.733	0.684	0.443	0.127	0.988	0.504	0.699	0.999	0.141
Compound_435	OCCOCCNC(C)(C)C	0.015	0.145	0.001	0.213	0.029	0.024	0.001	0.007	0.269	0.009	0.164
Compound_436	CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C	0.289	0.518	0.733	0.417	0.212	0.236	0.013	0.958	0.76	0.077	0.158
Compound_437	NCCCCC1NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(O)C)C(=O)NC(C(O)C)CO)NC(=O)C(Cc1ccccc1)N)Cc1c[nH]c2c1cccc2	0.681	0.535	0.183	0.422	0.777	0.703	0.985	0.252	0.257	0.074	0.588
Compound_438	CC(CCCCCCCCCCCCCCC(=O)O)C	0.754	0.026	0.624	0.153	0.11	0.02	0.992	0.122	0.038	0.613	0.12
Compound_439	OC(=O)c1ccccc1Nc1cccc(c1C)Cl	0.661	0.627	0.24	0.233	0.917	0.499	0.994	0.055	0.708	0.701	0.918
Compound_440	CC=C(C)C	0.89	0.078	0.715	0.625	0.072	0.001	0.966	0.99	0.917	0.999	0.959
Compound_441	CC(c1ccc(cc1)S(=O)(=O)c1ccc(c(c1O)O)C(C)C)C	0.53	0.547	0.311	0.593	0.696	0.579	0.143	0.07	0.236	0.869	0.343
Compound_442	O=N(=O)c1cc(N(=O)=O)c(c(c1O)N(=O)=O)O	0.921	0.124	0.793	0.557	0.767	0.733	0.967	0.997	0.844	0.949	0.958
Compound_443	CCCCCCC(=O)OC(COC(=O)CCCCCC)COC(=O)CCCCCC	0.926	0.005	0.231	0.786	0.079	0.061	0.992	0.068	0.183	0.982	0.887
Compound_444	CCCCC1C(=O)NN(C1=O)c1ccccc1	0.346	0.363	0.216	0.278	0.152	0.33	0.08	0.084	0.408	0.127	0.301
Compound_445	Oc1ccc(c(c1Cl)Cl)Cl	0.959	0.149	0.93	0.653	0.742	0.82	0.876	0.977	0.904	0.994	0.918
Compound_446	O=CC12CC=CCC2C2C(O1)CC=CC2	0.9	0.554	0.028	0.582	0.313	0.757	0.584	0.733	0.397	0.976	0.883
Compound_447	CC1NCCOC1c1ccccc1	0.016	0.396	0.021	0.205	0.002	0.015	0.001	0.009	0.21	0.022	0.061
Compound_448	FC(C(F)(F)F)(I)F	0.928	0.198	0.433	0.615	0.476	0.238	0.706	0.883	0.276	1.0	0.836
Compound_449	Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.337	0.406	0.006	0.406	0.744	0.561	0.963	0.971	0.19	0.028	0.561
Compound_450	CCCCCCCCCCN(C)C	0.94	0.231	0.003	0.11	0.04	0.373	0.024	0.45	0.934	0.444	0.428
Compound_451	CC(COCC(O)C)O	0.625	0.153	0.046	0.465	0.073	0.098	0.877	0.027	0.219	0.442	0.31
Compound_452	ClC1C(Cl)C(Br)C(C(C1Br)Br)Br	0.977	0.133	0.664	0.603	0.5	0.652	0.999	0.984	0.771	0.999	0.29
Compound_453	CSC(=O)OC(Cl)C	0.889	0.099	0.402	0.629	0.145	0.035	0.997	0.997	0.275	0.941	0.869
Compound_454	CCCCCCCCCCCCOc1ccc(cc1NC(=O)c1cc(SCCC(=O)O)c2c(c1O)cccc2)C	0.641	0.76	0.394	0.584	0.823	0.722	0.894	0.728	0.454	0.936	0.593
Compound_455	Cn1ccnc1C	0.354	0.296	0.276	0.393	0.557	0.096	0.008	0.131	0.831	0.457	0.303
Compound_456	OC(=O)CCP(CCC(=O)O)CCC(=O)O	0.35	0.09	0.203	0.126	0.859	0.451	0.357	0.124	0.258	0.429	0.399
Compound_457	CCOC(=O)CC(=O)C(F)(F)F	0.77	0.043	0.587	0.72	0.216	0.095	0.995	0.977	0.41	0.816	0.943
Compound_458	CCOC(=O)N(C(=O)CSP(=S)(OCC)OCC)C	0.186	0.06	0.793	0.635	0.189	0.156	0.443	0.073	0.247	0.848	0.646
Compound_459	Clc1nc(c(s1)C(=O)OCc1ccccc1)C(F)(F)F	0.606	0.711	0.923	0.633	0.329	0.73	0.954	0.992	0.675	0.421	0.882
Compound_460	COc1ccccc1C(=O)NS(=O)(=O)c1ccc(cc1)C(=O)NC1CC1	0.083	0.514	0.046	0.165	0.195	0.534	0.593	0.032	0.432	0.09	0.174
Compound_461	NCCc1ccc(c(c1C)O)O	0.311	0.202	0.157	0.394	0.078	0.048	0.004	0.391	0.165	0.0	0.028
Compound_462	COc1ccc(cc1)C(=NO)C	0.666	0.254	0.912	0.699	0.263	0.923	0.82	0.038	0.622	0.733	0.678
Compound_463	COCCCOc1cc(ccc1OC)[C@H]([C@H](C(C)C)C[C@@H]([C@H]1OC(=O)[C@@H](C1)C(C)C)NC(=O)OC(C)(C)C)O	0.41	0.62	0.027	0.314	0.104	0.282	0.014	0.809	0.399	0.04	0.291
Compound_464	COc1cc(C)c(c(c1C)C)C=CC(=CC=CC(=CC(=O)O)C)C	0.843	0.493	0.906	0.764	0.597	0.898	0.406	0.871	0.923	0.926	0.918
Compound_465	CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1	0.404	0.548	0.304	0.13	0.598	0.681	0.971	0.062	0.377	0.122	0.13
Compound_466	CCC=CCCOC(=O)CC=CCC	0.676	0.018	0.368	0.692	0.439	0.028	0.997	0.993	0.745	1.0	0.954
Compound_467	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.374	0.308	0.006	0.372	0.176	0.453	0.091	0.032	0.241	0.052	0.117
Compound_468	Fc1ccc(cc1)Br	1.0	0.159	0.821	0.595	0.214	0.142	0.999	0.473	0.841	0.998	0.262
Compound_469	Oc1cc2cccc3c2c(c1O)n1C(=O)c2c(c1n3)c(Cl)c(c(c2Cl)Cl)Cl	0.826	0.639	0.893	0.586	0.853	0.662	0.618	0.985	0.417	0.537	0.522
Compound_470	CCSCCOP(=S)(OC)OC	0.63	0.046	0.916	0.612	0.193	0.048	0.982	0.097	0.3	0.993	0.694
Compound_471	Brc1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)OC(C)(C)C	0.354	0.541	0.8	0.636	0.652	0.651	0.348	0.651	0.464	0.83	0.647
Compound_472	BrC1CCC(Br)C(Br)CCC(C(CCC1Br)Br)Br	0.991	0.178	0.377	0.605	0.363	0.446	0.995	0.955	0.826	1.0	0.53
Compound_473	CCOCCCNC(=O)C(C(CO)(C)C)O	0.016	0.18	0.005	0.286	0.016	0.05	0.002	0.054	0.307	0.021	0.1
Compound_474	CCOC=C	0.817	0.096	0.575	0.473	0.06	0.021	0.978	0.464	0.456	0.999	0.893
Compound_475	OC1=Nc2ccc(cc2C2(N(C1)CCO2)c1ccccc1Cl)Cl	0.484	0.783	0.267	0.2	0.806	0.77	0.199	0.007	0.461	0.349	0.583
Compound_476	CN(CC(CN1c2ccccc2S(=O)(=O)c2c1cccc2)C)C	0.045	0.645	0.012	0.094	0.812	0.119	0.002	0.004	0.027	0.909	0.171
Compound_477	CC(c1cccc(c1)C(C)(C)C)(C)C	0.869	0.095	0.75	0.575	0.092	0.115	0.752	0.231	0.919	0.996	0.237
Compound_478	OC(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.886	0.025	0.408	0.602	0.446	0.04	0.99	0.461	0.028	0.043	0.416
Compound_479	OC(=O)c1cccc(c1Cl)Cl	0.594	0.08	0.782	0.501	0.426	0.244	0.988	0.512	0.59	0.915	0.391
Compound_480	Cc1cccc2c1cccc2	0.952	0.562	0.932	0.627	0.108	0.083	0.954	0.994	0.973	0.999	0.918
Compound_481	O=c1ccccn1O	0.377	0.373	0.236	0.382	0.588	0.411	0.171	0.01	0.814	0.111	0.757
Compound_482	COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2	0.226	0.616	0.936	0.725	0.796	0.542	0.849	0.896	0.363	0.231	0.947
Compound_483	CC(c1n[nH]c(=O)n1N)C	0.174	0.255	0.115	0.471	0.052	0.112	0.002	0.005	0.442	0.014	0.466
Compound_484	COC(=O)CN1CCCC1=O	0.093	0.367	0.333	0.502	0.036	0.004	0.104	0.91	0.288	0.092	0.144
Compound_485	C=CC(C(C(C(I)(F)F)(F)F)(F)F)(F)F	0.963	0.207	0.865	0.71	0.662	0.216	0.997	0.888	0.564	1.0	0.832
Compound_486	O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4(C)O)C	0.967	1.0	0.057	0.732	0.949	0.898	0.645	0.987	0.111	0.989	0.179
Compound_487	CCC(=CCCC(C=C)(O)C)C	0.838	0.103	0.104	0.541	0.298	0.032	0.068	0.937	0.47	0.996	0.97
Compound_488	OC[C@@H](C(=O)N[C@H](C(=O)O)Cc1nc[nH]c1)NC(=O)[C@H](Cc1ccccc1)N	0.303	0.364	0.013	0.34	0.167	0.73	0.024	0.079	0.213	0.008	0.377
Compound_489	COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OCC(C)C)C	0.483	0.764	0.799	0.601	0.336	0.518	0.031	0.523	0.95	0.027	0.867
Compound_490	CCCNC(=O)C(CO)(C)C	0.01	0.125	0.021	0.254	0.034	0.034	0.0	0.031	0.337	0.033	0.118
Compound_491	CCOP(=S)(Oc1cc(C)nc(n1)N(CC)CC)OCC	0.478	0.605	0.942	0.591	0.397	0.256	0.003	0.491	0.096	0.966	0.398
Compound_492	Oc1ccc2c(c1)[C@]13CCCC[C@@H]3[C@@H](C2)NC1	0.273	0.45	0.065	0.281	0.4	0.84	0.042	0.125	0.33	0.03	0.378
Compound_493	CCCCCCCCCCCCCCCCCCOC(=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_494	CCCCCCCCCCC(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_495	OCCC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.987	0.99	0.01	0.794	0.909	0.942	0.061	0.051	0.059	0.768	0.048
Compound_496	CCCCCCCCCc1cccc(c1)Nc1cccc(c1)CCCCCCCCC	0.857	0.395	0.699	0.57	0.516	0.839	0.974	0.933	0.982	0.975	0.647
Compound_497	CCOc1cc(nc(n1)CC)OP(=S)(OC)OC	0.664	0.402	0.927	0.607	0.361	0.327	0.323	0.737	0.274	0.581	0.368
Compound_498	COc1ccc(cc1)OC	0.92	0.107	0.808	0.68	0.244	0.168	0.991	0.032	0.605	0.838	0.262
Compound_499	O=CC1CCC=CC1	0.896	0.175	0.353	0.624	0.117	0.256	0.987	0.901	0.809	1.0	0.686
Compound_500	COc1ccccc1N(=O)=O	0.934	0.188	0.787	0.628	0.375	0.463	0.993	0.968	0.626	0.989	0.905
Compound_501	NC(C(=O)O)Cc1ccccc1	0.053	0.105	0.015	0.151	0.01	0.017	0.006	0.002	0.09	0.0	0.01
Compound_502	OC(=O)C(C(OC(F)(F)F)(F)F)(F)F	0.727	0.021	0.128	0.501	0.451	0.028	0.449	0.998	0.347	0.463	0.933
Compound_503	Cc1cc(ccc1Oc1ccc(cc1)SC(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C	0.425	0.574	0.032	0.631	0.796	0.75	0.986	0.102	0.472	0.01	0.66
Compound_504	COc1c(CC(=O)c2ccc(c(c2C(=O)O)OC)OC)c(CCN(C)C)cc2c1OCO2	0.191	0.812	0.119	0.177	0.339	0.778	0.663	0.032	0.232	0.249	0.905
Compound_505	CC(S)(C)C	0.771	0.059	0.132	0.473	0.066	0.057	0.984	0.119	0.943	0.999	0.746
Compound_506	COC(=O)C1=CCCN(C1)C	0.235	0.335	0.042	0.132	0.205	0.084	0.009	0.574	0.551	0.087	0.087
Compound_507	CC(OC(=O)c1ccc(cc1)O)C	0.598	0.104	0.94	0.698	0.853	0.898	0.764	0.058	0.914	0.026	0.027
Compound_508	CCCCOCCOCCOCOCCOCCOCCCC	0.802	0.035	0.161	0.6	0.139	0.338	0.998	0.381	0.756	0.997	0.726
Compound_509	COC(=O)C1CCCO1	0.582	0.182	0.063	0.514	0.035	0.02	0.989	0.979	0.168	0.704	0.697
Compound_510	O1CCN(CC1)C(c1ccccc1)(c1ccccc1)c1ccccc1	0.079	0.47	0.136	0.098	0.234	0.752	0.092	0.006	0.377	0.218	0.399
Compound_511	O=Nc1ccccc1	0.971	0.38	0.988	0.62	0.112	0.174	0.999	0.915	0.962	0.999	0.936
Compound_512	O=C1NN=C(C1)C	0.132	0.262	0.634	0.371	0.019	0.042	0.391	0.023	0.385	0.013	0.347
Compound_513	CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)OC)C	0.797	0.705	0.971	0.642	0.791	0.664	0.071	0.949	0.602	0.416	0.893
Compound_514	CCCc1ccc(cc1)c1ccc(cc1)C(=O)C	0.89	0.598	0.551	0.748	0.143	0.731	0.831	0.927	0.497	0.891	0.746
Compound_515	NCCc1cc(OC)c(cc1OC)Br	0.435	0.225	0.438	0.625	0.101	0.631	0.01	0.028	0.395	0.009	0.127
Compound_516	C=CCCCCCCCC(=O)N(C)C	0.883	0.066	0.219	0.585	0.062	0.071	0.355	0.82	0.216	0.876	0.643
Compound_517	CC(C(=O)c1ccc(cc1)Cl)C1CC1	0.92	0.324	0.879	0.599	0.371	0.354	0.82	0.319	0.411	0.995	0.738
Compound_518	CCOP(=S)(Oc1ccccc1)OCC	0.954	0.459	0.986	0.685	0.267	0.01	0.982	0.264	0.573	0.989	0.383
Compound_519	ClCC=O	0.911	0.103	0.407	0.6	0.244	0.561	0.983	1.0	0.989	0.995	0.965
Compound_520	CCCCCCCCCO	0.928	0.03	0.113	0.556	0.069	0.063	0.937	0.494	0.204	0.901	0.571
Compound_521	CC(CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C)C	0.966	0.004	0.633	0.737	0.152	0.048	0.996	0.089	0.066	0.947	0.836
Compound_522	COP(=S)(Oc1ccc(cc1)S(=O)(=O)N(C)C)OC	0.871	0.57	0.848	0.53	0.104	0.127	0.381	0.009	0.288	0.389	0.407
Compound_523	CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)CCC	0.926	0.317	0.179	0.435	0.136	0.645	0.401	0.534	0.483	0.996	0.758
Compound_524	CCc1cc(C)cc(c1N)CC	0.417	0.254	0.894	0.441	0.136	0.335	0.967	0.54	0.96	0.969	0.348
Compound_525	CCC[N+](CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC)(C)C	0.267	0.632	0.752	0.592	0.35	0.111	0.194	0.151	0.498	0.082	0.509
Compound_526	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C	0.759	0.627	0.62	0.605	0.784	0.997	0.861	0.092	0.529	0.028	0.859
Compound_527	OC(=O)CN(Cc1c(cnc(c1O)C)COP(=O)(O)O)CCN(Cc1c(cnc(c1O)C)COP(=O)(O)O)CC(=O)O	0.152	0.624	0.018	0.047	0.137	0.606	0.005	0.101	0.363	0.067	0.312
Compound_528	CCCCCCCCC=C	0.992	0.05	0.33	0.66	0.457	0.023	0.996	0.987	0.703	1.0	0.856
Compound_529	OC(=O)C(NC(=O)C(F)(F)F)CCSSCCC(C(=O)O)NC(=O)C(F)(F)F	0.024	0.05	0.02	0.449	0.669	0.059	0.058	0.834	0.397	0.113	0.228
Compound_530	Clc1c(Cl)cccc1N1CC[NH2+]CC1	0.185	0.455	0.379	0.329	0.118	0.318	0.013	0.941	0.511	0.064	0.07
Compound_531	NOC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.811	0.127	0.741	0.705	0.377	0.037	0.988	0.898	0.121	0.143	0.777
Compound_532	O=N(=O)c1cc(C(=O)O)c(c2c1cccc2)O	0.65	0.836	0.841	0.441	0.797	0.826	0.992	0.986	0.454	0.99	0.965
Compound_533	CCN(CC)CC	0.23	0.213	0.065	0.104	0.011	0.018	0.009	0.48	0.648	0.952	0.315
Compound_534	CCC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C	0.738	0.649	0.334	0.576	0.914	0.246	0.952	0.987	0.486	0.996	0.996
Compound_535	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F	0.068	0.753	0.018	0.14	0.517	0.094	0.035	0.006	0.403	0.001	0.159
Compound_536	O1CCOCC1	0.798	0.068	0.314	0.505	0.056	0.094	0.872	0.295	0.797	0.849	0.601
Compound_537	CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O	0.493	0.443	0.002	0.128	0.387	0.136	0.077	0.044	0.426	0.0	0.148
Compound_538	O=C(C(=O)OCc1ccc(cc1)C)OCc1ccc(cc1)C	0.505	0.534	0.73	0.555	0.154	0.358	0.992	0.814	0.309	0.703	0.864
Compound_539	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H](C2(C)C(=O)O3)O	0.89	0.819	0.009	0.262	0.964	0.675	0.101	0.984	0.427	0.895	0.601
Compound_540	CCOP(=S)(Oc1ccc(cc1)S(=O)(=O)C)OCC	0.827	0.511	0.969	0.628	0.121	0.196	0.909	0.099	0.346	0.986	0.221
Compound_541	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)C(=O)C	0.93	0.94	0.865	0.713	0.757	0.973	0.984	0.975	0.159	0.266	0.406
Compound_542	O=c1c2ccc3c4c2c(c(=O)n1C)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C	0.658	0.728	0.852	0.556	0.422	0.867	0.854	0.186	0.449	0.046	0.612
Compound_543	CSC(=O)c1cccc2c1snn2	0.624	0.658	0.943	0.525	0.626	0.624	0.985	0.036	0.335	0.355	0.59
Compound_544	Brc1ccc2c3c1ccc1c3c(cc2)c(cc1)Br	0.994	0.567	0.976	0.615	0.624	0.691	0.998	0.817	0.986	1.0	0.918
Compound_545	CCOP(=S)(N1C(=O)c2c(C1=O)cccc2)OCC	0.684	0.569	0.752	0.452	0.285	0.24	0.967	0.034	0.452	0.637	0.522
Compound_546	ClC(=O)OC1CCCC1	0.788	0.187	0.131	0.6	0.135	0.131	0.988	0.998	0.414	0.977	0.852
Compound_547	CCCCNc1ccc(c(c1)O)C(=O)OCCN(C)C	0.096	0.461	0.155	0.26	0.51	0.023	0.034	0.073	0.339	0.0	0.11
Compound_548	ClCC(C(=C)Cl)Cl	0.917	0.241	0.5	0.571	0.525	0.071	0.999	0.979	0.921	0.998	0.946
Compound_549	CCCCCCCCCCCCCCCCC#N	0.997	0.134	0.18	0.568	0.479	0.308	0.999	0.99	0.875	0.993	0.845
Compound_550	CCOP(=O)(CC(=O)O)OCC	0.595	0.106	0.102	0.168	0.411	0.307	0.285	0.129	0.184	0.769	0.376
Compound_551	CCCCCCCCc1ccccc1OCCO	0.229	0.309	0.356	0.53	0.31	0.253	0.713	0.856	0.425	0.974	0.787
Compound_552	CC1=CC2C(CC1)[C@H](C)CCC2C(=C)C(=O)O	0.933	0.431	0.45	0.361	0.705	0.125	0.248	0.835	0.206	0.993	0.671
Compound_553	OCc1cncs1	0.418	0.356	0.224	0.509	0.079	0.531	0.306	0.034	0.617	0.018	0.774
Compound_554	O=N(=O)c1ccc(c(c1)C)N(=O)=O	0.939	0.239	0.819	0.647	0.044	0.461	0.998	0.98	0.74	0.999	0.883
Compound_555	CCOc1ccccc1C(=O)N	0.428	0.37	0.721	0.368	0.022	0.25	0.623	0.013	0.676	0.018	0.177
Compound_556	CS(=O)(=O)Oc1ccc(cc1)c1sc2c(c1)ccc(c2)OS(=O)(=O)C	0.746	0.648	0.994	0.822	0.512	0.747	0.844	0.985	0.454	0.844	0.359
Compound_557	CCCCCCCCCCCCCCCCCCc1ccccc1	0.9	0.12	0.443	0.557	0.118	0.401	0.999	0.926	0.972	1.0	0.528
Compound_558	N#Cc1ccc(cc1)C(C)(C)C	0.971	0.124	0.611	0.592	0.573	0.081	0.787	0.414	0.81	0.792	0.567
Compound_559	CP(Cl)Cl	0.781	0.283	0.428	0.597	0.723	0.124	0.966	0.99	0.941	0.999	0.679
Compound_560	O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.933	0.74	0.384	0.711	0.095	0.898	0.743	0.997	0.381	0.061	0.319
Compound_561	CCOC(=O)C(C1CCCCC1)C	0.894	0.061	0.239	0.629	0.092	0.014	0.977	0.584	0.237	0.995	0.675
Compound_562	O=C1CC(N(C1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	0.088	0.429	0.027	0.555	0.076	0.058	0.112	0.946	0.386	0.208	0.334
Compound_563	CCC(c1ccccc1)C(=O)Cl	0.757	0.139	0.234	0.575	0.08	0.079	0.991	0.938	0.391	0.997	0.69
Compound_564	CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)O	0.101	0.481	0.031	0.178	0.059	0.499	0.001	0.086	0.084	0.007	0.393
Compound_565	ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl	0.956	0.51	0.727	0.636	0.892	0.65	0.977	0.443	0.389	0.999	0.673
Compound_566	ClCC(OCOC(=O)C)CCl	0.899	0.101	0.119	0.627	0.074	0.04	0.999	0.999	0.869	0.996	0.925
Compound_567	OCCNc1cc(cc(c1O)N(=O)=O)N(=O)=O	0.357	0.204	0.834	0.317	0.725	0.709	0.0	0.587	0.585	0.129	0.656
Compound_568	COc1c(Cl)ccc(c1F)B(O)O	0.846	0.258	0.894	0.645	0.759	0.666	0.978	0.072	0.777	0.991	0.7
Compound_569	O=CC1COCC1	0.549	0.202	0.086	0.485	0.092	0.538	0.995	0.422	0.654	0.908	0.89
Compound_570	Brc1c(c2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.949	0.38	0.931	0.745	0.62	0.254	0.995	0.921	0.903	0.996	0.835
Compound_571	CC(=O)C(C(=O)C)OOC(C(=O)C)C(=O)C	0.79	0.122	0.492	0.448	0.049	0.138	0.998	0.494	0.425	0.755	0.923
Compound_572	CNC(=O)C	0.079	0.079	0.184	0.288	0.006	0.002	0.004	0.126	0.761	0.718	0.332
Compound_573	c1ccc(cc1)N(Cc1ccccc1)CCN1CCCC1	0.064	0.525	0.245	0.088	0.294	0.74	0.05	0.081	0.289	0.6	0.22
Compound_574	Cc1cc(c(c(c1C)C)O)C(C)(C)C	0.566	0.051	0.3	0.569	0.372	0.875	0.064	0.915	0.97	0.988	0.5
Compound_575	COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC	0.311	0.377	0.044	0.229	0.146	0.603	0.02	0.043	0.378	0.002	0.174
Compound_576	CC(OC(=O)Cl)C	0.795	0.091	0.428	0.607	0.062	0.046	0.998	0.998	0.877	0.96	0.874
Compound_577	CC(=O)Oc1ccccc1	0.692	0.128	0.696	0.673	0.359	0.012	0.826	0.236	0.929	0.812	0.057
Compound_578	Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	0.469	0.716	0.129	0.568	0.784	0.768	0.817	0.952	0.711	0.46	0.635
Compound_579	CCCCCCC1C(=O)CCC1C(=O)OC	0.894	0.359	0.213	0.508	0.009	0.027	0.636	0.49	0.556	0.947	0.794
Compound_580	CCCCS(=O)(=O)O	0.584	0.075	0.06	0.222	0.089	0.12	0.977	0.129	0.328	0.625	0.223
Compound_581	CC1OC1C	0.854	0.196	0.402	0.511	0.146	0.06	0.99	0.801	0.614	0.996	0.803
Compound_582	Nc1nc(OCC(F)(F)F)nc(n1)N(C)C	0.713	0.388	0.165	0.47	0.042	0.025	0.032	0.235	0.433	0.041	0.5
Compound_583	CCc1ccc(cc1)C	0.773	0.126	0.715	0.589	0.06	0.072	0.995	0.7	0.81	0.996	0.244
Compound_584	CCC(CC1(CCCCC1)C(=O)Cl)CC	0.992	0.189	0.18	0.644	0.235	0.109	0.997	0.996	0.331	0.999	0.873
Compound_585	CCN(CCn1c(=O)c(Cc2ccc(cc2)OC)nc2c1cccc2)CC	0.292	0.871	0.115	0.362	0.512	0.979	0.027	0.332	0.255	0.215	0.139
Compound_586	BrC1OC(COC(=O)C(C)(C)C)C(C(C1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C	0.898	0.356	0.331	0.687	0.371	0.18	0.987	0.99	0.352	0.101	0.658
Compound_587	CCCCOCC(OCC(O)C)C	0.657	0.145	0.028	0.605	0.134	0.163	0.77	0.42	0.397	0.867	0.727
Compound_588	CNc1ccc(cc1)O	0.727	0.295	0.967	0.584	0.344	0.079	0.026	0.906	0.95	0.464	0.71
Compound_589	OCC(=O)OC1CC(C)(C=C)C(O)C(C23C(C1(C)C(C)CC2)C(=O)CC3)C	0.832	0.787	0.019	0.589	0.698	0.791	0.32	0.886	0.228	0.144	0.604
Compound_590	COC(=O)CCCC(=O)OC	0.586	0.005	0.296	0.58	0.037	0.009	0.987	0.948	0.394	0.129	0.778
Compound_591	O=C1CC(=NN1c1ccccc1)C	0.743	0.291	0.821	0.531	0.068	0.162	0.883	0.039	0.399	0.01	0.357
Compound_592	CCCCC(COC(=O)C1C(C(=O)OCC(CCCC)CC)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl)CC	0.851	0.624	0.416	0.75	0.856	0.383	0.944	0.938	0.464	1.0	0.697
Compound_593	CCCCCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1	0.944	0.688	0.714	0.683	0.718	0.116	0.99	0.924	0.781	0.989	0.786
Compound_594	CC[C@@H](c1cccc(c1)O)[C@H](CN(C)C)C	0.429	0.288	0.014	0.232	0.098	0.06	0.006	0.432	0.048	0.047	0.069
Compound_595	NCCCC(=O)O	0.011	0.064	0.043	0.077	0.028	0.003	0.0	0.001	0.167	-0.0	0.027
Compound_596	O=C=Nc1cc(Cl)cc(c1)Cl	0.832	0.587	0.859	0.749	0.527	0.333	0.998	0.981	0.844	0.97	0.795
Compound_597	Nc1cccc(c1C)N	0.763	0.286	0.947	0.555	0.05	0.072	0.904	0.981	0.862	0.863	0.545
Compound_598	CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O	0.225	0.306	0.139	0.177	0.182	0.033	0.106	0.031	0.35	0.018	0.108
Compound_599	CC(=CC(C)(C)C)C(C(C)(C)C)O	0.837	0.108	0.241	0.626	0.27	0.065	0.107	0.965	0.721	0.954	0.973
Compound_600	CC(C(Cc1ccc(cc1)Cl)(O)C)CN(C)C	0.009	0.3	0.088	0.133	0.093	0.098	0.008	0.039	0.083	0.011	0.129
Compound_601	COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)OC	0.952	0.8	0.416	0.558	0.109	0.251	0.12	0.96	0.95	0.036	0.077
Compound_602	N#Cc1c(O)c(Cl)c(c(c1Cl)C#N)Cl	0.86	0.215	0.639	0.69	0.913	0.704	0.863	0.979	0.777	0.933	0.988
Compound_603	CC(=O)C(=CCC1CC=C(C1(C)C)C)C	0.983	0.328	0.653	0.6	0.435	0.051	0.052	0.853	0.833	0.998	0.979
Compound_604	CC(=O)c1ccc(c(c1Cl)C)S(=O)(=O)C	0.718	0.489	0.7	0.608	0.687	0.642	0.879	0.342	0.415	0.992	0.263
Compound_605	CCCCNc1ccccc1	0.545	0.276	0.926	0.438	0.08	0.064	0.023	0.297	0.733	0.553	0.097
Compound_606	O=C1[C@@H](N)C2N1C(=C(CS2)CSc1nc(=O)c(=O)[nH]n1C)C(=O)O	0.216	0.263	0.021	0.186	0.468	0.657	0.001	0.088	0.155	0.01	0.131
Compound_607	COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F	0.952	0.889	0.87	0.731	0.852	0.743	0.95	0.609	0.407	0.11	0.564
Compound_608	OS(=O)(=O)c1ccc2c(c1)cccc2S(=O)(=O)O	0.889	0.436	0.98	0.504	0.82	0.575	0.827	0.918	0.473	0.885	0.115
Compound_609	CCOC(OCC)OCC	0.748	0.056	0.661	0.514	0.034	0.028	0.948	0.274	0.404	0.997	0.417
Compound_610	Clc1c(O)c(C(=O)N)c(c(c1Cl)C(=O)O)Cl	0.385	0.417	0.014	0.369	0.812	0.721	0.931	0.014	0.46	0.146	0.192
Compound_611	COC1=CCC2=C(C1)CCC1C2CCC2(C1CC(C2)O)CC	0.901	0.887	0.067	0.638	0.958	0.88	0.009	0.968	0.373	0.952	0.915
Compound_612	CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC	0.936	0.056	0.171	0.55	0.093	0.088	0.999	0.141	0.511	0.998	0.681
Compound_613	OC(C(C(=O)O)N)c1ccccc1	0.032	0.197	0.009	0.105	0.011	0.011	0.001	0.006	0.085	0.001	0.088
Compound_614	Clc1ccc(s1)S(=O)(=O)N	0.407	0.474	0.007	0.204	0.487	0.592	0.634	0.665	0.615	0.225	0.295
Compound_615	C=CC(=O)OCCCCOC(=O)Oc1ccc(cc1)C(=O)c1ccccc1	0.922	0.544	0.438	0.783	0.831	0.978	0.986	0.925	0.769	0.994	0.38
Compound_616	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Br	0.053	0.45	0.25	0.124	0.203	0.637	0.003	0.02	0.306	0.032	0.169
Compound_617	Fc1ccc(c(c1)F)C(C(c1ncncc1F)C)(OS(=O)(=O)C[C@@]12CCC(C2(C)C)CC1=O)Cn1cncn1	0.578	0.799	0.654	0.799	0.319	0.631	0.916	0.939	0.402	0.987	0.5
Compound_618	Oc1ccc2c(c1)[nH]cc2	0.571	0.62	0.82	0.526	0.64	0.664	0.004	0.579	0.92	0.907	0.967
Compound_619	CCC(COCC1CO1)(COCC1CO1)COCC1CO1	0.891	0.216	0.124	0.56	0.893	0.134	0.991	0.581	0.843	0.985	0.969
Compound_620	CC(OP(OC(C)C)OC(C)C)C	0.891	0.161	0.315	0.51	0.104	0.016	0.996	0.882	0.869	0.998	0.647
Compound_621	CC=Cc1cccc2c1oc(c1ccccc1)c(c2=O)C	0.812	0.898	0.932	0.795	0.358	0.938	0.982	0.963	0.904	0.153	0.873
Compound_622	OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C	0.224	0.715	0.051	0.321	0.877	0.8	0.965	0.024	0.421	0.118	0.254
Compound_623	CCCCC(COC(=O)C(OC(=O)C)(CC(=O)OCC(CCCC)CC)CC(=O)OCC(CCCC)CC)CC	0.917	0.025	0.042	0.676	0.179	0.197	0.994	0.58	0.521	0.935	0.89
Compound_624	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1sc(cc1C(=O)C)N(=O)=O)CC	0.653	0.538	0.871	0.493	0.437	0.543	0.029	0.916	0.743	0.906	0.54
Compound_625	CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)O	0.753	0.379	0.01	0.543	0.315	0.164	0.954	0.302	0.265	0.888	0.276
Compound_626	CCCCCOC(=O)CC	0.799	0.003	0.272	0.763	0.095	0.029	0.995	0.904	0.504	0.998	0.912
Compound_627	Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O	0.334	0.638	0.288	0.537	0.096	0.663	0.167	0.543	0.411	0.715	0.511
Compound_628	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OC(C(=O)C(C)(C)C)C(=O)Nc1cc(ccc1Oc1ccc(cc1)C(CC(C)(C)C)(C)C)NS(=O)(=O)C	0.528	0.457	0.518	0.562	0.802	0.708	0.447	0.456	0.403	0.685	0.279
Compound_629	Clc1cc(NCc2cccs2)c(cc1S(=O)(=O)N)c1n[nH]nn1	0.435	0.317	0.049	0.19	0.633	0.65	0.039	0.873	0.384	0.027	0.319
Compound_630	CC1CCN(CC1)CCCC(=O)c1ccc(cc1)F	0.234	0.253	0.205	0.076	0.014	0.173	0.007	0.26	0.162	0.331	0.028
Compound_631	OCN1C(=O)NC(=O)C1NC(=O)NCNC(=O)NC1C(=O)NC(=O)N1CO	0.119	0.281	0.024	0.287	0.236	0.312	0.0	0.029	0.344	0.059	0.5
Compound_632	Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc1c(F)cccc1F	0.445	0.312	0.082	0.423	0.397	0.267	0.179	0.542	0.398	0.283	0.673
Compound_633	CCCCCCCC(=O)OC1COC2C1OCC2OC(=O)CCCCCCC	0.969	0.489	0.231	0.622	0.22	0.06	0.999	0.089	0.341	0.976	0.942
Compound_634	CCCN(c1c(cc(c(c1N(=O)=O)Cl)C(F)(F)F)N(=O)=O)CCC	0.896	0.409	0.029	0.692	0.79	0.358	0.999	0.983	0.583	0.787	0.824
Compound_635	COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3	0.605	0.72	0.948	0.554	0.758	0.725	0.376	0.54	0.484	0.516	0.852
Compound_636	CCN(C(C)C)C(C)C	0.222	0.132	0.1	0.067	0.038	0.068	0.003	0.247	0.518	0.944	0.438
Compound_637	CCCCCC(=Cc1ccccc1)C=O	0.948	0.245	0.712	0.598	0.046	0.269	0.981	0.987	0.791	0.999	0.893
Compound_638	FC(=O)c1cc(Cl)c(c(c1F)Cl)F	0.987	0.093	0.959	0.747	0.297	0.205	0.999	0.999	0.566	0.999	0.743
Compound_639	CCOP(=S)(Oc1cc(C)ccc1N(=O)=O)NC(CC)C	0.802	0.568	0.772	0.547	0.913	0.472	0.01	0.581	0.572	0.338	0.556
Compound_640	COc1cc2c(cc1OCCCN1CCN(CC1)C)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N	0.29	0.74	0.7	0.397	0.591	0.898	0.273	0.691	0.95	0.552	0.922
Compound_641	ClC(=CC1C(C1(C)C)C(=O)Cl)C(F)(F)F	0.942	0.444	0.306	0.74	0.768	0.189	0.99	0.977	0.436	0.999	0.962
Compound_642	OCCc1sc[n+](c1C)Cc1cnc(nc1N)C	0.353	0.546	0.723	0.456	0.065	0.617	0.001	0.255	0.264	0.034	0.2
Compound_643	ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.991	0.769	0.694	0.68	0.905	0.453	0.986	0.533	0.229	0.999	0.601
Compound_644	CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC	0.072	0.243	0.854	0.204	0.106	0.098	0.005	0.067	0.281	0.003	0.241
Compound_645	COc1cc(ccc1N=NC(C(=O)Nc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1OC)N(=O)=O)C(=O)C)N(=O)=O	0.554	0.782	0.984	0.628	0.531	0.708	0.52	0.571	0.479	0.971	0.871
Compound_646	COc1ccc(cc1)NC(=O)C	0.349	0.366	0.807	0.566	0.23	0.453	0.145	0.012	0.748	0.064	0.124
Compound_647	CC(c1ccc(cc1)C(=O)CC(=O)c1ccccc1)C	0.747	0.598	0.495	0.498	0.33	0.935	0.644	0.677	0.689	0.116	0.925
Compound_648	OCC1OC(CC1O)n1cc(I)c(=O)[nH]c1=O	0.952	0.16	0.002	0.28	0.269	0.418	0.059	0.01	0.128	0.026	0.801
Compound_649	CC(N(C)C)CN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C	0.101	0.522	0.128	0.135	0.587	0.098	0.004	0.019	0.294	0.249	0.194
Compound_650	OC(=O)[C@@H](Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C	0.726	0.455	0.273	0.558	0.264	0.285	0.771	0.132	0.333	0.94	0.712
Compound_651	CCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.47	0.063	0.998	0.967	0.933	1.0	0.973
Compound_652	O=C(C1=C(C)OCCS1)Nc1ccccc1	0.433	0.693	0.951	0.679	0.588	0.898	0.915	0.369	0.548	0.786	0.354
Compound_653	CCCN(C1CCc2c(C1)cccc2O)CCc1cccs1	0.311	0.536	0.418	0.264	0.285	0.662	0.013	0.318	0.538	0.971	0.478
Compound_654	CCOC(=O)C(=C(c1ccccc1)c1ccccc1)C#N	0.952	0.744	0.532	0.649	0.905	0.58	0.998	0.968	0.521	0.789	0.978
Compound_655	CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C	0.053	0.596	0.006	0.136	0.023	0.096	0.009	0.004	0.282	0.002	0.116
Compound_656	[O-]C(=O)C[N+](C)(C)C	0.162	0.044	0.022	0.25	0.037	0.0	0.003	0.58	0.065	0.001	0.087
Compound_657	O=C1CC[C@]2(C(=C1)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H]1C[C@@H]1[C@]12CCC(=O)O1)C)C	0.979	0.99	0.014	0.873	0.947	0.647	0.311	0.987	0.26	0.995	0.398
Compound_658	ClC(C=C)CCl	0.918	0.095	0.699	0.717	0.675	0.114	0.998	0.996	0.894	0.998	0.923
Compound_659	COc1ccccc1N	0.627	0.258	0.984	0.612	0.038	0.032	0.955	0.957	0.847	0.956	0.758
Compound_660	CCCCCCCCCCC1OC1	0.965	0.223	0.112	0.6	0.257	0.099	0.995	0.944	0.943	1.0	0.958
Compound_661	Oc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.92	0.144	0.802	0.678	0.876	0.812	0.981	0.969	0.9	0.987	0.893
Compound_662	CCCCC(C)C	0.949	0.081	0.763	0.557	0.041	0.01	0.966	0.882	0.377	0.998	0.791
Compound_663	NC(=S)N	0.476	0.099	0.4	0.46	0.463	0.039	0.123	0.727	0.979	0.968	0.519
Compound_664	O=N(=O)OCCON(=O)=O	0.72	0.154	0.2	0.469	0.05	0.085	0.485	0.94	0.796	0.865	0.335
Compound_665	BrCCCCCCBr	0.943	0.055	0.313	0.647	0.182	0.072	0.995	0.966	0.777	1.0	0.952
Compound_666	CC(C1CCCO1)(C1CCCO1)C	0.977	0.312	0.012	0.517	0.18	0.116	0.975	0.648	0.495	0.963	0.961
Compound_667	O=P(Oc1ccccc1)(Oc1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OP(=O)(Oc1ccccc1)Oc1ccccc1	0.797	0.731	0.896	0.673	0.962	0.486	0.986	0.85	0.439	0.774	0.804
Compound_668	CCCCCCCCCCCC[N+](C)(C)C	0.94	0.689	0.042	0.664	0.038	0.697	0.073	0.767	0.623	0.082	0.238
Compound_669	Oc1cccc(c1O)S(c1ccccc1)(c1ccccc1)Cl	0.512	0.48	0.679	0.702	0.913	0.61	0.932	0.99	0.776	0.996	0.673
Compound_670	CC#CC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC4(CC3(CCC21)O)OCCO4	0.905	0.96	0.446	0.395	0.976	0.973	0.954	0.837	0.426	0.515	0.818
Compound_671	OC(=O)c1cc(Nc2ccccc2)c(cc1Nc1ccccc1)C(=O)O	0.68	0.728	0.446	0.275	0.874	0.583	0.795	0.181	0.579	0.155	0.821
Compound_672	COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C	0.43	0.739	0.019	0.257	0.076	0.62	0.74	0.238	0.387	0.035	0.809
Compound_673	C#CC(CCC(=C(C)C)C)(O)C	0.845	0.188	0.231	0.464	0.093	0.249	0.111	0.554	0.483	0.397	0.679
Compound_674	CCCCCCCCCCCC(=O)OCC(CO)O	0.893	0.261	0.047	0.685	0.094	0.059	0.344	0.033	0.042	0.951	0.087
Compound_675	CC12CCC(CC1)C(O2)(C)C	0.939	0.305	0.035	0.415	0.099	0.096	0.544	0.084	0.616	0.977	0.47
Compound_676	Cc1ccc2c(c1)cc1c(c2)cccc1	0.952	0.562	0.963	0.648	0.507	0.551	0.995	0.99	0.942	0.999	0.918
Compound_677	O[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)c1ccccc1	0.069	0.375	0.005	0.032	0.104	0.266	0.019	0.249	0.07	0.089	0.255
Compound_678	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC=CCCCCCCCC	0.964	0.009	0.461	0.741	0.566	0.132	0.999	0.969	0.416	1.0	0.942
Compound_679	CCC(c1ccccc1)(C(=O)O)CC	0.084	0.154	0.335	0.25	0.12	0.036	0.362	0.031	0.174	0.034	0.13
Compound_680	CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C	0.628	0.652	0.847	0.573	0.639	0.673	0.634	0.416	0.686	0.355	0.271
Compound_681	CC(CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O	0.06	0.54	0.007	0.215	0.092	0.222	0.003	0.02	0.058	0.004	0.084
Compound_682	O=CCCc1ccc(cc1)C(C)(C)C	0.672	0.121	0.35	0.512	0.066	0.331	0.859	0.619	0.832	0.858	0.386
Compound_683	ClC(=O)c1c(Cl)cccc1Cl	0.961	0.088	0.778	0.718	0.322	0.263	0.998	0.996	0.539	0.999	0.791
Compound_684	CC1=NN(C(=O)C1N=Nc1cc(Cl)c(cc1S(=O)(=O)O)Cl)c1cccc(c1)S(=O)(=O)O	0.442	0.503	0.978	0.526	0.703	0.655	0.908	0.83	0.407	0.837	0.261
Compound_685	O=C(C(=C)C)OCCOC(=O)C(=C)C	0.969	0.116	0.223	0.659	0.512	0.121	0.997	0.814	0.913	0.995	0.944
Compound_686	CCCCCCCC#N	0.995	0.134	0.18	0.568	0.366	0.111	0.986	0.99	0.848	0.993	0.845
Compound_687	Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl	0.633	0.714	0.709	0.736	0.698	0.898	0.975	0.986	0.477	0.998	0.461
Compound_688	CC1CC(C)(C)c2c(C1(C)C)cc(cc2)C(=O)O	0.71	0.349	0.026	0.384	0.525	0.737	0.931	0.45	0.745	0.927	0.442
Compound_689	O=C(NC1C(=O)N2C1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)O)Cc1ccccc1	0.389	0.304	0.048	0.299	0.708	0.175	0.5	0.756	0.173	0.849	0.09
Compound_690	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)NCCCCCCNC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.169	0.61	0.009	0.324	0.108	0.964	0.029	0.797	0.473	0.071	0.098
Compound_691	CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.417	0.388	0.087	0.404	0.831	0.308	0.004	0.129	0.058	0.907	0.087
Compound_692	CC(NC(=O)NC(C)C)C	0.071	0.084	0.279	0.31	0.021	0.012	0.0	0.065	0.184	0.75	0.27
Compound_693	CC(C=C(C1CC(=O)OC1=O)C)CC(CC(C)C)C	0.903	0.265	0.84	0.547	0.334	0.021	0.998	0.999	0.679	0.953	0.93
Compound_694	CCCCCCCCCCCCCOCC1OC1	0.982	0.218	0.15	0.705	0.452	0.395	0.998	0.929	0.95	0.999	0.916
Compound_695	CSCC(=O)O	0.311	0.052	0.047	0.199	0.1	0.015	0.783	0.524	0.438	0.018	0.362
Compound_696	O=C(N(C)C)SCCCCOc1ccccc1	0.287	0.503	0.458	0.734	0.248	0.416	0.485	0.798	0.36	0.408	0.065
Compound_697	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(CO)CC	0.978	0.14	0.122	0.593	0.582	0.33	0.883	0.62	0.184	0.989	0.873
Compound_698	Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2	0.175	0.348	0.169	0.331	0.353	0.898	0.053	0.057	0.95	0.063	0.087
Compound_699	CC(CC(c1ccccc1N)C)C	0.485	0.28	0.967	0.533	0.149	0.148	0.728	0.764	0.622	0.793	0.314
Compound_700	COc1c(OC)c(OC)cc2c1nc(nc2N)N1CCN(CC1)C(=O)OCC(O)(C)C	0.143	0.671	0.051	0.434	0.402	0.636	0.095	0.312	0.441	0.558	0.798
Compound_701	C=CCc1cc(C)cc(c1O)n1nc2c(n1)cccc2	0.289	0.769	0.974	0.71	0.234	0.897	0.743	0.956	0.758	0.42	0.626
Compound_702	NCCCN(CC)CC	0.037	0.209	0.005	0.131	0.007	0.007	0.001	0.123	0.393	0.944	0.134
Compound_703	Cc1ccc(cc1)S(=O)(=O)NC(=O)NC1C(O)C2(C(C1CC2)(C)C)C	0.046	0.75	0.002	0.153	0.426	0.513	0.006	0.015	0.329	0.324	0.194
Compound_704	OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C	0.573	0.59	0.005	0.276	0.298	0.098	0.699	0.05	0.405	0.017	0.133
Compound_705	CC=CC(=O)O	0.679	0.044	0.104	0.313	0.463	0.009	0.996	0.51	0.871	0.832	0.627
Compound_706	CCCCCCC(CCCC)CO	0.928	0.041	0.07	0.566	0.063	0.041	0.923	0.11	0.461	0.826	0.666
Compound_707	COc1ccccc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C	0.438	0.702	0.981	0.571	0.196	0.66	0.013	0.267	0.468	0.267	0.649
Compound_708	COCC=CCCCC=C	0.937	0.099	0.271	0.567	0.366	0.115	0.986	0.962	0.368	0.997	0.859
Compound_709	CN(CCOC(=O)C(=C)C)C	0.167	0.069	0.002	0.164	0.246	0.011	0.038	0.196	0.553	0.096	0.573
Compound_710	CC(c1cc(cc(c1O)C(C)(C)C)Cn1c(=O)n(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)c(=O)n(c1=O)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C	0.348	0.448	0.143	0.633	0.519	0.985	0.037	0.096	0.868	0.809	0.283
Compound_711	C=CC[N+]1(CCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)O)N1CCOCC1	0.354	0.729	0.042	0.349	0.773	0.592	0.024	0.838	0.194	0.947	0.488
Compound_712	N#CC(c1cccc(c1)C(=O)c1ccccc1)C	0.852	0.663	0.489	0.547	0.434	0.515	0.488	0.673	0.678	0.903	0.97
Compound_713	CCCCCC1=CCCC1=O	0.994	0.22	0.738	0.617	0.274	0.027	0.833	0.892	0.683	1.0	0.978
Compound_714	COC(=O)C1(O)CC(=NN1c1ncccc1Cl)CO	0.511	0.594	0.154	0.526	0.123	0.274	0.355	0.397	0.356	0.026	0.354
Compound_715	CCC(c1ccccc1)C	0.709	0.119	0.309	0.514	0.058	0.029	0.949	0.61	0.653	0.997	0.216
Compound_716	O=Cc1cc(O)c(c(c1)N(=O)=O)O	0.941	0.172	0.413	0.595	0.77	0.547	0.951	0.998	0.546	0.959	0.96
Compound_717	O=C(Nc1ccc2c(c1)C=C(C(=NNc1ccc3c(c1)c(ccc3)S(=O)(=O)O)C2=O)S(=O)(=O)O)N=C1C=CC2=C(C(=CC(=O)C2=C1)NNc1ccc2c(c1)cccc2S(=O)(=O)O)S(=O)(=O)O	0.731	0.609	0.959	0.621	0.759	0.655	0.973	0.981	0.414	0.026	0.481
Compound_718	NC1[C@@H]2[C@H]1CN(C2)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O	0.952	0.903	0.185	0.301	0.932	0.734	0.97	0.971	0.487	0.003	0.258
Compound_719	OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)C1(N)CCCCC1	0.051	0.366	-0.0	0.074	0.256	0.067	0.002	0.01	0.166	0.012	0.085
Compound_720	ClC(C(C(F)(F)F)(F)F)Cl	0.953	0.068	0.816	0.617	0.579	0.51	0.988	0.295	0.176	0.999	0.931
Compound_721	O=N(=O)c1cc(cc(c1O)N)S(=O)(=O)O	0.607	0.239	0.957	0.408	0.554	0.645	0.334	0.939	0.486	0.019	0.481
Compound_722	CCCCCCCCc1c(CC)nc2n(c1N)nnc2	0.468	0.63	0.019	0.382	0.319	0.677	0.048	0.579	0.72	0.239	0.21
Compound_723	CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C	0.928	0.926	0.017	0.517	0.826	0.894	0.03	0.467	0.181	0.998	0.849
Compound_724	CC(=O)c1cccc(c1)C(F)(F)F	0.939	0.121	0.828	0.682	0.069	0.218	0.787	0.992	0.675	0.994	0.619
Compound_725	OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N	0.346	0.511	0.431	0.256	0.541	0.641	0.019	0.08	0.061	0.003	0.141
Compound_726	CCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.811	0.34	0.229	0.723	0.523	0.967	0.086	0.969	0.767	0.889	0.688
Compound_727	CCC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)Oc1ccccc1	0.117	0.312	0.001	0.14	0.166	0.063	0.013	0.021	0.101	0.117	0.113
Compound_728	COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.465	0.523	0.752	0.495	0.939	0.499	0.997	0.13	0.797	0.905	0.754
Compound_729	FC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F	0.909	0.079	0.413	0.652	0.179	0.059	0.931	0.932	0.284	0.967	0.977
Compound_730	CCN(c1ccc(cc1)N=Nc1ccccc1)CCOC(OCC(C)C)C	0.63	0.696	0.89	0.601	0.363	0.877	0.113	0.702	0.559	0.601	0.398
Compound_731	CCCCCC#CC(=O)O	0.836	0.093	0.054	0.226	0.157	0.815	0.983	0.176	0.591	0.423	0.398
Compound_732	OCCCCCO	0.587	0.166	0.115	0.517	0.052	0.052	0.939	0.319	0.082	0.333	0.612
Compound_733	CC(=C)Cn1c(=O)n(CC(=C)C)c(=O)n(c1=O)CC(=C)C	0.254	0.408	0.195	0.494	0.051	0.077	0.004	0.821	0.716	0.531	0.479
Compound_734	Clc1nc(nc(n1)Cl)Nc1ccccc1Cl	0.904	0.708	0.986	0.561	0.436	0.696	0.274	0.906	0.8	0.9	0.264
Compound_735	O[C@@H]([C@@H](N(C)C)C)c1ccccc1	0.006	0.218	0.036	0.08	0.006	0.034	0.001	0.054	0.051	0.127	0.07
Compound_736	CCSc1nc2c(s1)cccc2	0.937	0.618	0.945	0.61	0.55	0.708	0.996	0.464	0.688	0.963	0.749
Compound_737	O=C(N1CC(OC1(C)C)c1ccco1)C(Cl)Cl	0.114	0.387	0.016	0.533	0.361	0.499	0.625	0.988	0.365	0.166	0.752
Compound_738	COc1c(OC)ccc2c1C(=O)OC2C1N(C)CCc2c1cc1OCOc1c2	0.654	0.761	0.935	0.084	0.215	0.522	0.284	0.013	0.268	0.007	0.908
Compound_739	C=CCOCC(COCC=C)(CO)CC	0.939	0.14	0.077	0.481	0.565	0.358	0.806	0.561	0.138	0.934	0.888
Compound_740	O=C(C(O)(C)C)c1ccc(cc1)Cc1ccc(cc1)C(=O)C(O)(C)C	0.289	0.571	0.362	0.496	0.124	0.85	0.588	0.112	0.422	0.077	0.937
Compound_741	O=C1CC2CCC(C1)N2C(C)C	0.738	0.413	0.105	0.2	0.008	0.104	0.004	0.24	0.159	0.307	0.079
Compound_742	COC(=O)C1CSC(C1=O)C	0.587	0.403	0.206	0.522	0.181	0.065	0.982	0.459	0.487	0.035	0.667
Compound_743	OCCC(O)(C)C	0.631	0.08	0.089	0.487	0.027	0.016	0.494	0.084	0.217	0.018	0.246
Compound_744	OC(=NC1CCC2C1C1CCC2C1)N(C)C	0.594	0.432	0.004	0.262	0.305	0.579	0.001	0.023	0.357	0.15	0.085
Compound_745	CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C	0.952	0.849	0.694	0.888	0.071	0.898	0.86	0.572	0.279	0.024	0.446
Compound_746	Cc1cc(CNc2ncnc(c2Cl)F)c(c(c1)S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.57	0.366	0.992	0.496	0.733	0.655	0.6	0.884	0.478	0.029	0.56
Compound_747	Clc1cc(Cl)c2c(c1)c(O)c(cc2)O	0.978	0.623	0.945	0.564	0.964	0.438	0.882	0.93	0.863	0.998	1.0
Compound_748	Oc1ccc(cc1)c1ccc(cc1)O	0.952	0.806	0.924	0.853	0.876	0.936	0.998	0.974	0.95	0.536	0.85
Compound_749	Nc1ccc(cc1)N=Nc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.774	0.318	1.0	0.544	0.675	0.688	0.93	0.841	0.533	0.144	0.261
Compound_750	CCOc1ccccc1	0.711	0.128	0.829	0.674	0.176	0.111	0.939	0.51	0.608	0.981	0.493
Compound_751	O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O	0.708	0.339	0.054	0.464	0.095	0.195	0.03	0.089	0.243	0.817	0.454
Compound_752	BrCC(=O)OCC=CCOC(=O)CBr	0.924	0.145	0.487	0.704	0.829	0.286	0.998	0.988	0.811	1.0	0.99
Compound_753	CCN(CCCN(C)C)CC	0.207	0.298	0.003	0.128	0.026	0.046	0.013	0.114	0.485	0.355	0.373
Compound_754	Nc1n[nH]c(n1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C	0.443	0.228	0.872	0.318	0.533	0.621	0.957	0.035	0.312	0.103	0.559
Compound_755	C=CCOCC1CO1	0.968	0.209	0.498	0.678	0.782	0.308	0.945	0.986	0.536	0.996	0.935
Compound_756	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C	0.06	0.747	0.002	0.263	0.321	0.653	0.018	0.526	0.368	0.335	0.407
Compound_757	FC1(F)c2cc(ccc2c2c1cc(cc2)c1ccc2c(c1)[nH]c(n2)C1NC2CC1CC2)c1cnc([nH]1)C1NCC2(C1)CC2	0.232	0.546	0.769	0.43	0.695	0.653	0.993	0.42	0.422	0.012	0.203
Compound_758	OCCCC(=O)O	0.296	0.109	0.077	0.149	0.064	0.051	0.949	0.176	0.116	0.004	0.096
Compound_759	Br[C@H]1[C@H]2[C@@H]3[C@@H]4C[C@@H]4C(=O)[C@@]3(C)CC[C@@H]2[C@@]2([C@]3([C@@H]1O3)C[C@H](CC2)OC(=O)C(C)(C)C)C	0.881	0.804	0.01	0.666	0.711	0.65	0.398	0.995	0.346	0.879	0.903
Compound_760	c1ccc(cc1)P(c1ccccc1)c1ccccc1	0.665	0.482	0.736	0.557	0.947	0.412	1.0	0.853	0.979	0.998	0.835
Compound_761	CON=C(c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(c(s1)CC(=O)O)C	0.615	0.358	0.03	0.389	0.58	0.532	0.003	0.323	0.033	0.032	0.241
Compound_762	O=C1CN=C(c2c(N1)ccc(c2)N)c1ccccc1	0.685	0.667	0.874	0.594	0.177	0.634	0.842	0.014	0.782	0.152	0.83
Compound_763	CCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC	0.95	0.011	0.296	0.734	0.217	0.159	0.998	0.631	0.35	0.998	0.876
Compound_764	N#CC(=Cc1cccc(c1F)Cl)c1ccc(cc1F)Cl	0.911	0.586	0.581	0.706	0.932	0.419	0.987	0.994	0.835	0.991	0.986
Compound_765	COc1ccc(cc1C(C)(C)C)O	0.777	0.112	0.851	0.635	0.614	0.117	0.08	0.416	0.797	0.914	0.652
Compound_766	CN(CCCN1CN(CCCN(C)C)CN(C1)CCCN(C)C)C	0.154	0.369	0.005	0.138	0.056	0.181	0.179	0.125	0.446	0.017	0.05
Compound_767	O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1	0.041	0.496	0.067	0.092	0.397	0.913	0.474	0.561	0.328	0.225	0.068
Compound_768	S=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	0.959	0.628	0.923	0.652	0.925	0.126	0.999	0.684	0.963	0.976	0.71
Compound_769	ClCCC(=C(c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.225	0.179	0.004	0.865	0.962	0.979	0.002	0.645	0.536	0.053	0.331
Compound_770	CC(C1OCC(CO1)C(=O)Nc1c(I)c(C(=O)Cl)c(c(c1I)C(=O)Cl)I)C	0.13	0.49	0.194	0.569	0.277	0.54	0.902	0.984	0.301	0.928	0.382
Compound_771	CC(OC(=O)C(C)C)OC(=O)ON1C(=O)CCC1=O	0.215	0.383	0.183	0.399	0.124	0.248	0.601	0.523	0.275	0.428	0.598
Compound_772	Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br	0.646	0.479	0.843	0.733	0.676	0.672	0.999	0.888	0.374	0.992	0.973
Compound_773	NCCCS(=O)(=O)O	0.037	0.053	0.007	0.15	0.075	0.126	0.001	0.002	0.321	0.004	0.35
Compound_774	CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CNC(C(C1(C)O)O)C)C)(C)O	0.076	0.623	-0.0	0.167	0.209	0.283	0.005	0.117	0.125	0.215	0.183
Compound_775	CC(C(c1ccc(cc1)O)(c1ccc(cc1)O)C)C	0.951	0.591	0.581	0.596	0.969	0.99	0.979	0.872	0.609	0.941	0.891
Compound_776	CCCCNC(=O)C(NC(=O)C(CCCC)CC)CCC(=O)NCCCC	0.093	0.095	0.051	0.245	0.022	0.092	0.018	0.071	0.401	0.191	0.157
Compound_777	Cc1ccc(c(c1)N(=O)=O)C	0.945	0.14	0.826	0.638	0.189	0.218	1.0	0.972	0.631	0.997	0.92
Compound_778	O=N(=O)c1ccccc1Cl	0.989	0.122	0.906	0.637	0.382	0.118	1.0	0.993	0.665	0.999	0.936
Compound_779	OCCN(N=O)CCO	0.031	0.073	0.083	0.41	0.03	0.063	0.004	0.258	0.31	0.043	0.346
Compound_780	CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C	0.232	0.162	0.006	0.257	0.011	0.124	0.002	0.114	0.25	0.018	0.097
Compound_781	C1CCN(CC1)c1nc2c(s1)cccc2	0.443	0.581	0.299	0.455	0.249	0.864	0.063	0.743	0.89	0.766	0.033
Compound_782	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O	0.701	0.583	0.266	0.36	0.254	0.28	0.016	0.727	0.048	0.544	0.313
Compound_783	O=S1(=O)CCCO1	0.729	0.496	0.226	0.508	0.032	0.118	0.965	0.749	0.351	0.963	0.32
Compound_784	COc1cc(Br)c(cc1CC(N)C)OC	0.455	0.136	0.677	0.669	0.093	0.633	0.004	0.048	0.481	0.288	0.243
Compound_785	CC#N	0.928	0.268	0.269	0.499	0.059	0.041	0.619	0.931	0.933	0.994	0.857
Compound_786	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C	0.446	0.378	0.383	0.304	0.506	0.625	0.012	0.922	0.345	0.507	0.514
Compound_787	CC(CC(C)(C)C)CCOC(=O)c1ccccc1C(=O)OCCC(CC(C)(C)C)C	0.925	0.138	0.416	0.473	0.18	0.188	0.989	0.017	0.541	0.864	0.553
Compound_788	Oc1ccc2c(c1)Oc1c(C2(O)c2c(Cl)c(Cl)c(c(c2C(=O)O)Cl)Cl)ccc(c1)O	0.812	0.572	0.122	0.433	0.974	0.78	0.96	0.494	0.433	0.883	0.942
Compound_789	CC1C(C)(C)C2=C(C1(C)C)c1ncncc1CC2	0.713	0.671	0.747	0.482	0.3	0.615	0.027	0.784	0.505	0.484	0.348
Compound_790	Nc1cc(cc(c1)N(=O)=O)N(=O)=O	0.908	0.265	0.972	0.524	0.045	0.176	0.93	0.972	0.749	0.987	0.651
Compound_791	Clc1ccc(c(c1)Cl)N(=O)=O	0.999	0.122	0.833	0.706	0.378	0.123	0.999	0.982	0.757	0.999	0.936
Compound_792	CN(CCc1c[nH]c2c1c(O)ccc2)C	0.145	0.525	0.375	0.271	0.544	0.645	0.003	0.236	0.242	0.283	0.243
Compound_793	CCCCCCCCCCCCCCO	0.928	0.03	0.113	0.556	0.069	0.063	0.937	0.494	0.204	0.901	0.571
Compound_794	Clc1ccc2c(c1)C(=O)OC2=O	0.801	0.105	0.982	0.647	0.427	0.159	0.994	0.077	0.537	0.373	0.649
Compound_795	OC(C1C2CC3C1C3C2)(c1ccccc1)CCN1CCCCC1	0.053	0.433	0.091	0.067	0.215	0.314	0.005	0.015	0.229	0.125	0.062
Compound_796	COC(=O)c1ccc(cc1)C(=O)OC	0.828	0.109	0.832	0.563	0.034	0.132	0.985	0.004	0.921	0.158	0.232
Compound_797	OCC1OC2(OCc3c2cc(cc3)Cc2ccc(cc2)CC)C(C(C1O)O)O	0.717	0.566	0.026	0.562	0.525	0.603	0.151	0.824	0.616	0.581	0.298
Compound_798	CNC(=S)S	0.25	0.072	0.081	0.269	0.165	0.45	0.016	0.014	0.981	0.999	0.69
Compound_799	N#CCC(n1ncc(c1)c1ncnc2c1cc[nH]2)C1CCCC1	0.505	0.553	0.879	0.514	0.654	0.678	0.35	0.546	0.753	0.034	0.444
Compound_800	N1CCC(CC1)CCc1c[nH]c2c1cccc2	0.124	0.251	0.79	0.286	0.246	0.668	0.0	0.255	0.439	0.047	0.136
Compound_801	ClCCCCCCCl	0.977	0.068	0.313	0.647	0.343	0.282	0.991	0.966	0.087	1.0	0.93
Compound_802	COP(=O)(SCn1nnc2c(c1=O)cccc2)OC	0.732	0.547	0.955	0.676	0.732	0.152	0.668	0.215	0.625	0.004	0.435
Compound_803	C=CS(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C=C	0.074	0.131	0.046	0.385	0.13	0.035	0.002	0.992	0.345	0.628	0.385
Compound_804	CCC[C@H](N1C(=O)OC(=O)[C@@H]1C)C(=O)OCC	0.132	0.401	0.356	0.655	0.07	0.047	0.107	0.435	0.372	0.896	0.604
Compound_805	C1CCCCCCCCCCC1	0.993	0.1	0.313	0.516	0.166	0.096	0.987	0.863	0.892	1.0	0.563
Compound_806	O=C1OC(=O)C2C1C1C=CC2(C1)C	0.716	0.228	0.161	0.573	0.781	0.082	0.919	0.986	0.537	0.876	0.366
Compound_807	CCCCCOC(=O)c1cc(ccc1OC(=O)c1ccc(cc1)OCCCCCCOC(=O)C=C)OC(=O)c1ccc(cc1)OCCCCCCOC(=O)C=C	0.746	0.536	0.956	0.797	0.982	0.921	0.982	0.918	0.611	0.999	0.862
Compound_808	ClCCCCCC(=O)O	0.69	0.069	0.167	0.539	0.209	0.059	0.978	0.926	0.061	0.583	0.606
Compound_809	CC([N-]C(C)C)C	0.222	0.046	0.75	0.467	0.02	0.039	0.008	0.563	0.618	0.993	0.8
Compound_810	CCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC	0.964	0.009	0.461	0.741	0.438	0.112	0.999	0.969	0.416	1.0	0.942
Compound_811	CCN(C(=O)c1ccc(c(c1)OC)O)CC	0.053	0.501	0.276	0.638	0.035	0.431	0.006	0.06	0.058	0.007	0.036
Compound_812	O=N(=O)c1cccc(c1Cl)Cl	0.985	0.122	0.969	0.591	0.229	0.137	0.999	0.996	0.759	0.999	0.936
Compound_813	C1Cc2ccc(cc2)CCc2ccc1cc2	0.556	0.647	0.647	0.539	0.383	0.684	0.997	0.872	0.684	0.999	0.914
Compound_814	C=CCC(=C)C=CC(C1OC2CC3OC4CC5OC6CC7OC8CC9OC%10CC%11OC(C)(CCOS(=O)(=O)O)C(CC%11OC%10CC9OC8CCC7(OC6(C)CCC(C5OC4C(C3(OC2CC1=C)C)O)C)C)OS(=O)(=O)O)(O)C	0.869	0.907	0.004	0.467	0.968	0.668	0.641	0.971	0.159	0.623	0.49
Compound_815	CCCCCCCCCCCC(=O)NCCNCCO	0.038	0.114	0.001	0.17	0.02	0.177	0.007	0.024	0.29	0.023	0.075
Compound_816	FC(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)NCCC[N](O)(C)C)F	0.085	0.408	0.001	0.17	0.215	0.162	0.078	0.024	0.32	0.043	0.596
Compound_817	N#Cc1ccc(cc1)N=C(N)N	0.525	0.36	0.498	0.544	0.68	0.349	0.857	0.188	0.857	0.375	0.403
Compound_818	CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC	0.453	0.594	0.747	0.253	0.402	0.544	0.268	0.304	0.316	0.146	0.584
Compound_819	OC(c1cc(O)cc(c1)O)CNC(C)C	0.023	0.253	0.005	0.024	0.029	0.004	0.001	0.005	0.442	0.0	0.005
Compound_820	CN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.045	0.549	0.061	0.036	0.044	0.676	0.0	0.337	0.573	0.003	0.045
Compound_821	Cc1cc(cc(c1)C)OP(=O)(Oc1cc(C)cc(c1)C)Oc1cc(C)cc(c1)C	0.72	0.594	0.978	0.68	0.794	0.119	0.98	0.494	0.716	0.97	0.718
Compound_822	CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.526	0.151	0.651	0.783	0.132	0.098	0.977	0.978	0.61	0.97	0.349
Compound_823	ClCCN(P1(=O)OCCCN1CCCl)CCCl	0.132	0.352	0.651	0.693	0.582	0.162	0.233	0.994	0.848	0.485	0.491
Compound_824	OS(=O)(=O)c1ccccc1C=Cc1ccc(cc1)c1ccc(cc1)C=Cc1ccccc1S(=O)(=O)O	0.902	0.512	0.903	0.454	0.936	0.675	0.6	0.382	0.45	0.921	0.031
Compound_825	O=C(NC1CC(C2C1OC(O2)(C)C)O)OCc1ccccc1	0.08	0.446	0.032	0.403	0.53	0.665	0.023	0.679	0.309	0.013	0.24
Compound_826	C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C	0.807	0.686	0.572	0.616	0.912	0.34	0.954	0.996	0.494	0.994	0.982
Compound_827	BrCCBr	0.904	0.057	0.433	0.611	0.116	0.06	0.888	0.983	0.788	0.999	0.952
Compound_828	CCCCCCCC[N+]1(C)C2CCC1CC(C2)OC(=O)C(c1ccccc1)CO	0.059	0.598	0.01	0.432	0.02	0.077	0.001	0.047	0.135	0.002	0.145
Compound_829	CNC(C(=O)c1ccc2c(c1)OCO2)C	0.085	0.343	0.889	0.337	0.019	0.405	0.006	0.115	0.236	0.454	0.637
Compound_830	COC(=O)Cl	0.889	0.032	0.434	0.639	0.292	0.103	0.981	0.999	0.899	0.971	0.886
Compound_831	O=N(=O)c1ccc(cc1)OP(=S)(Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O	0.992	0.764	0.961	0.702	0.994	0.646	0.999	0.988	0.177	0.723	0.78
Compound_832	COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C	0.088	0.763	0.884	0.628	0.272	0.44	0.024	0.81	0.651	0.035	0.905
Compound_833	COc1ccc(cc1)C1CCC(=O)CC1	0.81	0.356	0.444	0.608	0.408	0.854	0.828	0.029	0.319	0.93	0.5
Compound_834	Cc1cc(C)c(c(c1)Cl)N	0.517	0.179	0.997	0.618	0.261	0.271	0.999	0.873	0.952	0.962	0.172
Compound_835	OC(=O)Cc1cccc2c1cccc2	0.05	0.294	0.335	0.352	0.153	0.098	0.997	0.111	0.058	0.303	0.317
Compound_836	Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O	0.965	0.776	0.952	0.816	0.92	0.982	0.99	0.975	0.718	0.832	0.703
Compound_837	ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.94	0.645	0.645	0.653	0.906	0.974	0.961	0.974	0.471	0.998	0.849
Compound_838	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OS(=O)(=O)O	0.463	0.856	0.016	0.227	0.931	0.819	0.09	0.345	0.128	0.979	0.467
Compound_839	SC(=Nc1c(cc(cc1C(C)C)Oc1ccccc1)C(C)C)NC(C)(C)C	0.294	0.622	0.201	0.446	0.458	0.916	0.739	0.016	0.361	0.864	0.749
Compound_840	CC(CCOC(=S)S)C	0.818	0.142	0.227	0.339	0.057	0.187	0.994	0.007	0.142	0.934	0.701
Compound_841	ClCC(=O)N(CC=C)CC=C	0.322	0.087	0.274	0.73	0.843	0.069	0.869	0.987	0.442	0.992	0.954
Compound_842	O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O	0.137	0.754	0.005	0.189	0.835	0.721	0.005	0.953	0.058	0.156	0.766
Compound_843	CCCCCc1ccc(cc1O)C	0.66	0.23	0.688	0.548	0.34	0.276	0.319	0.932	0.058	0.933	0.508
Compound_844	CN(CCOc1ccccc1Cc1ccccc1)C	0.118	0.134	0.015	0.329	0.228	0.536	0.008	0.022	0.341	0.011	0.065
Compound_845	ClC(=O)c1c(C)nn(c1Cl)C	0.548	0.446	0.205	0.497	0.23	0.467	0.799	0.937	0.925	0.135	0.654
Compound_846	OCCOc1ccccc1	0.375	0.097	0.476	0.566	0.329	0.098	0.894	0.37	0.261	0.205	0.189
Compound_847	c1ccc2c(c1)Sc1c(N2)cccc1	0.477	0.653	0.536	0.474	0.913	0.139	0.917	0.076	0.795	0.978	0.635
Compound_848	C=COCCOCCOC(=O)C=C	0.932	0.156	0.344	0.716	0.866	0.904	1.0	0.996	0.976	0.999	0.911
Compound_849	OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.028	0.373	0.294	0.079	0.389	0.817	0.0	0.088	0.153	0.041	0.157
Compound_850	CNCCCN1c2ccccc2CCc2c1cc(Cl)cc2	0.107	0.48	0.875	0.284	0.786	0.708	0.912	0.108	0.658	0.012	0.815
Compound_851	Nc1ccc(c(c1)N(=O)=O)Cl	0.95	0.219	0.96	0.604	0.228	0.161	0.994	0.991	0.692	0.994	0.77
Compound_852	O=C1CCC(CC1)C1CC2C(C1(C)CC2)(C)C	0.979	0.738	0.044	0.435	0.352	0.176	0.031	0.039	0.36	0.997	0.73
Compound_853	NCCCOCCCCOCCCN	0.125	0.096	0.026	0.356	0.036	0.052	0.005	0.004	0.284	0.049	0.346
Compound_854	CCCCC(COC(=O)C1CC2OC2CC1C(=O)OCC(CCCC)CC)CC	0.814	0.26	0.082	0.658	0.722	0.195	0.994	0.488	0.951	0.999	0.848
Compound_855	OC(=O)c1ccccc1SSc1ccccc1C(=O)O	0.652	0.335	0.578	0.362	0.669	0.766	0.876	0.103	0.634	0.755	0.707
Compound_856	FC(C(F)(F)F)(F)F	0.935	0.065	0.433	0.615	0.352	0.03	0.706	0.883	0.263	1.0	0.9
Compound_857	ClCC(OP(=O)(OC(CCl)CCl)O)CCl	0.937	0.419	0.051	0.375	0.3	0.258	0.974	0.73	0.631	0.542	0.622
Compound_858	CCN(CCOC(=O)C(=C)C)CC	0.121	0.149	0.029	0.157	0.285	0.011	0.017	0.358	0.383	0.65	0.727
Compound_859	CCCCCCCCCc1ccc(cc1)OP(Oc1ccc(cc1)CCCCCCCCC)Oc1ccc(cc1)CCCCCCCCC	0.889	0.593	0.509	0.66	0.971	0.745	0.619	0.973	0.891	0.999	0.699
Compound_860	CC=CC#CC#CC=CC(=O)OC	0.898	0.139	0.568	0.631	0.592	0.566	1.0	0.998	0.859	0.989	0.716
Compound_861	CC(CCC(C#CC(CCC(C)C)(O)C)(O)C)C	0.754	0.16	0.426	0.532	0.154	0.929	0.981	0.354	0.233	0.153	0.446
Compound_862	O=C(OC(C)(C)C)NC(C1OC1)Cc1ccccc1	0.12	0.421	0.091	0.362	0.223	0.294	0.066	0.506	0.55	0.149	0.237
Compound_863	CC(C1OCC(CO1)C(=O)O)C	0.383	0.114	0.083	0.185	0.084	0.051	0.384	0.759	0.119	0.78	0.146
Compound_864	ClC1=C(Cl)C2(C(C1(Cl)C1C2CC=C1)(Cl)Cl)Cl	0.949	0.769	0.33	0.71	0.901	0.626	0.973	0.612	0.254	0.999	0.601
Compound_865	Clc1ccc(c(c1)Cl)Oc1c(N)c(Cl)c(c(c1Cl)Cl)Cl	0.852	0.723	0.971	0.671	0.519	0.657	0.956	0.67	0.698	0.997	0.995
Compound_866	COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N	0.088	0.171	0.037	0.098	0.081	0.448	0.005	0.004	0.232	0.001	0.146
Compound_867	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)CCC(C)C	0.241	0.639	0.863	0.567	0.876	0.728	0.998	0.93	0.417	0.587	0.65
Compound_868	OC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.373	0.403	0.26	0.154	0.465	0.141	0.995	0.016	0.413	0.095	0.247
Compound_869	CSc1ccc(cc1)CC(N)C	0.135	0.246	0.481	0.545	0.165	0.225	0.022	0.01	0.28	0.612	0.096
Compound_870	Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C	0.566	0.666	0.959	0.64	0.78	0.732	0.998	0.961	0.414	0.979	0.507
Compound_871	COC(=O)CCl	0.9	0.063	0.318	0.664	0.092	0.006	0.995	0.993	0.792	0.657	0.949
Compound_872	CCCN(CC1COC2(O1)CCC(CC2)C(C(=O)O)(C)C)CC	0.064	0.509	0.01	0.162	0.27	0.235	0.084	0.091	0.279	0.46	0.257
Compound_873	ClC(C=O)Br	0.921	0.085	0.407	0.584	0.648	0.441	0.994	1.0	0.919	1.0	0.987
Compound_874	CCCCCCCCCCCCBr	0.989	0.038	0.309	0.704	0.279	0.045	0.996	0.997	0.94	1.0	0.923
Compound_875	OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C	0.962	0.251	0.692	0.732	0.707	0.875	0.902	0.942	0.828	0.469	0.757
Compound_876	CCCCCCCCC=CCCCCCCCC(=O)Cl	0.999	0.056	0.308	0.739	0.512	0.123	1.0	0.99	0.695	1.0	0.983
Compound_877	CC1=CC(=O)C(C(=O)O1)C(=O)C	0.71	0.365	0.801	0.597	0.376	0.173	0.974	0.984	0.539	0.744	0.166
Compound_878	O=C1CC(=CC(C1)(C)C)C	0.951	0.28	0.56	0.61	0.139	0.028	0.548	0.913	0.832	0.999	0.837
Compound_879	CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C	0.233	0.312	0.083	0.24	0.013	0.574	0.002	0.959	0.692	0.13	0.045
Compound_880	ClCCOP(OCCCl)OCCCl	0.935	0.246	0.44	0.606	0.1	0.03	0.977	0.984	0.932	0.993	0.81
Compound_881	CCCCCCCCSSCCl	0.957	0.096	0.435	0.738	0.547	0.252	0.999	0.998	0.743	1.0	0.795
Compound_882	N#C[C@@]1(O)CCC2[C@]1(C)CC=C1C2CC=C2[C@]1(C)CCC1(C2)OCCO1	0.915	0.96	0.003	0.56	0.988	0.879	0.308	0.884	0.423	0.345	0.198
Compound_883	C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C	0.937	0.216	0.071	0.434	0.178	0.021	0.832	0.409	0.637	0.994	0.182
Compound_884	CN(S(=O)(=O)c1ccccc1)CCCCCC(=O)O	0.344	0.244	0.158	0.163	0.029	0.204	0.007	0.04	0.342	0.012	0.118
Compound_885	OCCCCCCCl	0.896	0.197	0.115	0.637	0.155	0.237	0.977	0.454	0.057	0.95	0.828
Compound_886	CCCCCCCCCCN(CCCCCCCCCC)C	0.924	0.303	0.02	0.117	0.052	0.843	0.992	0.194	0.964	0.495	0.461
Compound_887	C=CC(=O)OCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)OCCCOC(=O)C=C	0.646	0.485	0.85	0.799	0.981	0.953	0.976	0.93	0.74	0.979	0.463
Compound_888	COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O	0.429	0.782	0.955	0.691	0.541	0.46	0.879	0.988	0.964	0.049	0.948
Compound_889	O1CC1CN(c1ccc(cc1)Cc1ccc(cc1)N(CC1OC1)CC1OC1)CC1OC1	0.651	0.65	0.858	0.547	0.958	0.553	0.355	0.972	0.95	0.999	0.975
Compound_890	CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O	0.051	0.382	0.012	0.171	0.116	0.091	0.002	0.006	0.058	0.002	0.071
Compound_891	CC(=CCOC(=O)C)CCC=C(C)C	0.836	0.042	0.711	0.574	0.415	0.059	0.985	0.984	0.91	0.999	0.935
Compound_892	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)OS(=O)(=O)C)Cc1ccccc1	0.429	0.485	0.492	0.353	0.474	0.251	0.454	0.981	0.346	0.828	0.523
Compound_893	OCNC(=O)c1cccnc1	0.096	0.215	0.126	0.359	0.009	0.056	0.002	0.002	0.043	0.0	0.271
Compound_894	OCCN1CCOC1C(C)C	0.019	0.283	0.12	0.16	0.048	0.053	0.004	0.223	0.08	0.031	0.115
Compound_895	CCN(CC#CCO)CC	0.171	0.171	0.152	0.123	0.025	0.551	0.024	0.816	0.344	0.636	0.302
Compound_896	O=CC#N	0.92	0.313	0.273	0.489	0.071	0.665	0.701	0.994	0.921	0.984	0.902
Compound_897	CCCCCCCC(=O)C	0.979	0.019	0.255	0.548	0.048	0.024	0.991	0.639	0.56	1.0	0.929
Compound_898	CCCCO[P+](=O)C	0.652	0.069	0.167	0.68	0.132	0.047	0.999	0.52	0.723	0.931	0.928
Compound_899	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.971	0.065	0.745	0.662	0.512	0.063	0.996	0.182	0.229	1.0	0.9
Compound_900	C=Cc1cccc(c1)C	0.944	0.271	0.818	0.593	0.031	0.047	0.979	0.973	0.847	0.998	0.294
Compound_901	CC(OC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C)C	0.738	0.612	0.81	0.435	0.905	0.607	0.506	0.981	0.448	0.92	0.443
Compound_902	COC(=O)c1ccc(cc1)N	0.447	0.257	0.932	0.601	0.049	0.834	0.988	0.011	0.855	0.158	0.25
Compound_903	C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C	0.255	0.279	0.348	0.582	0.161	0.202	0.036	0.99	0.281	0.209	0.625
Compound_904	O=C1c2ccccc2c2c3c1cccc3ccc2	0.973	0.82	0.984	0.775	0.676	0.904	0.992	0.994	0.769	0.996	0.98
Compound_905	OCc1cccnc1	0.092	0.149	0.192	0.511	0.004	0.049	0.018	0.01	0.403	0.029	0.448
Compound_906	COc1ccc(cc1N(=O)=O)C(=O)c1cccc(c1)Cl	0.885	0.816	0.831	0.743	0.915	0.837	0.991	0.869	0.458	0.997	0.96
Compound_907	CCN(C(C(c1ccccc1)O)C)C	0.004	0.265	0.027	0.0	0.005	0.029	0.001	0.009	0.033	0.026	0.02
Compound_908	CCOc1ccc(cc1)NC=C(C(=O)OCC)C(=O)OCC	0.597	0.613	0.957	0.658	0.579	0.54	0.024	0.848	0.483	0.803	0.924
Compound_909	COc1ccc(cc1)C(=O)OC(C(C(=O)O)OC(=O)c1ccc(cc1)OC)C(=O)O	0.275	0.76	0.689	0.435	0.68	0.255	0.837	0.006	0.524	0.013	0.66
Compound_910	C1CCC(CC1)N=C=NC1CCCCC1	0.786	0.355	0.363	0.515	0.151	0.714	0.018	0.848	0.805	0.959	0.338
Compound_911	OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C	0.053	0.205	0.073	0.247	0.138	0.085	0.964	0.022	0.292	0.66	0.087
Compound_912	OCC1OC(OC2C(OC(C(C2O)OS(=O)(=O)O)OC2C(COS(=O)(=O)O)OC(C(C2O)NC(=O)C)O)C(=O)O)C(C(C1OC1OC(C(=O)O)C(C(C1OS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O	0.499	0.574	0.0	0.294	0.651	0.646	0.014	0.614	0.344	0.246	0.453
Compound_913	CC(=O)C1CCOC1=O	0.665	0.223	0.167	0.638	0.084	0.099	0.986	0.207	0.516	0.015	0.757
Compound_914	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O	0.683	0.679	0.79	0.085	0.348	0.459	0.003	0.542	0.058	0.007	0.373
Compound_915	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(C)C	0.983	0.053	0.551	0.726	0.5	0.164	0.997	0.964	0.304	0.999	0.938
Compound_916	O=C(NS(=O)(=O)c1ccc(cc1)Cl)NC1CCCCC1	0.066	0.233	0.028	0.123	0.322	0.783	0.022	0.016	0.284	0.155	0.189
Compound_917	CCCCCCCCC=CCCCCCCCC(=O)N(CC(=O)O)C	0.648	0.098	0.031	0.144	0.235	0.261	0.969	0.082	0.291	0.376	0.208
Compound_918	CC(NC=C1C=CC=CC1=O)CNC=C1C=CC=CC1=O	0.217	0.46	0.263	0.429	0.28	0.481	0.002	0.343	0.511	0.083	0.567
Compound_919	O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)C(CNC(C)(C)C)O	0.062	0.449	0.004	0.072	0.02	0.025	0.001	0.004	0.286	0.001	0.095
Compound_920	Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O	0.376	0.763	0.477	0.596	0.956	0.952	0.958	0.572	0.382	0.447	0.641
Compound_921	CCCN(C)C	0.257	0.155	0.003	0.128	0.014	0.029	0.011	0.121	0.483	0.179	0.283
Compound_922	CCCCCCCCCCCCOC(=O)c1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)N1C(=O)C(N(C1=O)Cc1ccccc1)OCC)Cl	0.707	0.786	0.677	0.569	0.66	0.663	0.183	0.263	0.401	0.994	0.436
Compound_923	COc1ccc2c(c1)[nH]c(n2)S(=O)(=O)Cc1ncc(c(c1C)OC)C	0.305	0.605	0.986	0.517	0.41	0.696	0.189	0.134	0.428	0.675	0.19
Compound_924	COc1cc(Cl)c(cc1CC(N)C)OC	0.305	0.149	0.677	0.669	0.327	0.395	0.002	0.048	0.511	0.318	0.236
Compound_925	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1c[nH]cn1)C)N	0.238	0.439	0.015	0.257	0.249	0.69	0.003	0.18	0.362	0.36	0.235
Compound_926	Cc1ccc(cc1)N	0.702	0.196	0.947	0.543	0.08	0.402	0.996	0.869	0.878	0.976	0.305
Compound_927	Cc1cc(nnc1NCCN1CCOCC1)c1ccccc1	0.053	0.642	0.079	0.705	0.121	0.601	0.003	0.046	0.412	0.014	0.169
Compound_928	OC(=O)c1ccc(cc1)Br	0.78	0.083	0.262	0.409	0.179	0.583	0.992	0.101	0.392	0.255	0.337
Compound_929	ClCC(COc1ccc(cc1)Cc1ccc(cc1)OCC(CCl)O)O	0.49	0.507	0.065	0.548	0.895	0.924	0.271	0.41	0.534	0.893	0.966
Compound_930	C=C1CC(=O)O1	0.791	0.284	0.732	0.536	0.242	0.028	0.973	0.998	0.667	0.961	0.649
Compound_931	CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC	0.789	0.013	0.185	0.77	0.155	0.275	0.985	0.59	0.363	0.996	0.862
Compound_932	CCCCCCCOCC(CC=O)C	0.785	0.041	0.061	0.553	0.075	0.387	0.995	0.561	0.721	0.999	0.95
Compound_933	CCC(C)C	0.879	0.076	0.232	0.496	0.03	0.004	0.976	0.489	0.782	0.999	0.766
Compound_934	CCCC(C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC	0.331	0.333	0.008	0.351	0.094	0.16	0.077	0.317	0.348	0.335	0.281
Compound_935	COC(=O)CC(=O)c1cccs1	0.685	0.386	0.299	0.529	0.289	0.741	0.998	0.974	0.445	0.02	0.525
Compound_936	NC(=O)OCCCc1ccccc1	0.359	0.177	0.072	0.319	0.062	0.304	0.843	0.01	0.217	0.001	0.117
Compound_937	CCCCCCCCCC[N+](CCCCCCCC)(C)C	0.924	0.773	0.042	0.658	0.052	0.843	0.992	0.382	0.95	0.075	0.238
Compound_938	O=C(N1CC[NH2+]CC1)OC(C)(C)C	0.017	0.27	0.159	0.444	0.01	0.006	0.0	0.485	0.232	0.041	0.176
Compound_939	N#CC1CN(CC1=O)C(=O)OC(C)(C)C	0.291	0.444	0.014	0.514	0.167	0.061	0.048	0.978	0.389	0.322	0.397
Compound_940	OCCN(C(=O)C1CCC(CC1)C(=O)N(CCO)CCO)CCO	0.21	0.154	0.126	0.497	0.029	0.445	0.105	0.038	0.285	0.03	0.219
Compound_941	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCO)C)nc(n1)Nc1ccccc1)C	0.932	0.518	0.748	0.295	0.798	0.687	0.961	0.377	0.434	0.039	0.755
Compound_942	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccccc1)Cc1cccs1	0.083	0.285	0.049	0.195	0.363	0.352	0.006	0.879	0.179	0.618	0.082
Compound_943	NCCCC(OC)OC	0.085	0.043	0.047	0.358	0.007	0.026	0.002	0.005	0.205	0.005	0.056
Compound_944	COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1	0.794	0.819	0.336	0.383	0.872	0.653	0.958	0.774	0.78	0.878	0.981
Compound_945	ClCC(OC)OC	0.888	0.083	0.551	0.49	0.021	0.019	0.995	0.985	0.918	0.588	0.926
Compound_946	CCCCC(COCCCN)CC	0.21	0.127	0.016	0.389	0.014	0.035	0.007	0.005	0.321	0.924	0.164
Compound_947	O=N(=O)c1ccccc1N	0.981	0.175	0.965	0.555	0.386	0.043	0.961	0.998	0.699	0.995	0.851
Compound_948	CC(=O)Nc1cc(NC(=O)C)c(c(c1I)C(=O)O)I	0.083	0.512	0.073	0.316	0.272	0.234	0.015	0.01	0.157	0.066	0.123
Compound_949	OCCSCC	0.434	0.107	0.285	0.478	0.085	0.032	0.895	0.187	0.192	0.893	0.705
Compound_950	OCC(CNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I)O	0.031	0.523	0.007	0.244	0.076	0.226	0.002	0.014	0.358	0.011	0.221
Compound_951	CCC(OOC(C)(C)C)(OOC(C)(C)C)C	0.772	0.042	0.077	0.504	0.104	0.049	0.971	0.152	0.534	0.934	0.607
Compound_952	CCCCCCCCCCCC(=O)NCCC[N+](CC(CS(=O)(=O)[O-])O)(C)C	0.084	0.285	0.0	0.285	0.018	0.263	0.008	0.522	0.401	0.131	0.441
Compound_953	CCCCCCCCCCCCCCC	0.993	0.047	0.309	0.578	0.12	0.12	0.997	0.989	1.0	1.0	0.819
Compound_954	CC(CC=O)O	0.517	0.044	0.05	0.469	0.071	0.199	0.961	0.289	0.152	0.173	0.209
Compound_955	NC(=NCCCCCCN=C(N=C(Nc1ccc(cc1)Cl)N)N)N=C(Nc1ccc(cc1)Cl)N	0.739	0.458	0.207	0.573	0.743	0.961	0.272	0.776	0.662	0.195	0.143
Compound_956	C=Cc1ccncc1	0.536	0.269	0.423	0.575	0.008	0.096	0.012	0.471	0.891	0.884	0.312
Compound_957	NCCCCC(C(=O)O)N	0.012	0.066	0.015	0.123	0.012	0.004	0.0	0.002	0.028	0.0	0.033
Compound_958	Clc1ccccc1C(=O)c1ccc(c(c1O)O)Cl	0.801	0.599	0.85	0.707	0.867	0.649	0.821	0.972	0.647	0.988	0.976
Compound_959	COCCc1ccc(cc1)OCC(C(=O)O)O	0.122	0.184	0.179	0.425	0.259	0.059	0.26	0.439	0.085	0.167	0.021
Compound_960	OC(=O)CCl	0.68	0.046	0.051	0.438	0.101	0.011	0.895	0.998	0.881	0.077	0.835
Compound_961	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)O	0.38	0.712	0.48	0.396	0.642	0.639	0.993	0.73	0.442	0.583	0.335
Compound_962	NC(=O)NS(=O)(=O)c1ccc(cc1)N	0.056	0.068	0.001	0.043	0.076	0.139	0.017	-0.0	0.112	0.0	0.087
Compound_963	O=c1c2ccccc2ccc2c1cccc2	0.884	0.769	0.973	0.575	0.177	0.396	0.833	0.926	0.92	0.999	0.966
Compound_964	COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C	0.213	0.318	0.086	0.323	0.178	0.125	0.224	0.286	0.419	0.008	0.132
Compound_965	Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(Cl)c(c2)F	0.468	0.678	0.129	0.366	0.979	0.852	0.999	0.617	0.685	0.129	0.5
Compound_966	OC(=O)c1cc(F)c(cc1Cl)F	0.693	0.104	0.541	0.592	0.475	0.219	0.993	0.98	0.455	0.915	0.354
Compound_967	COCC(O)C	0.545	0.055	0.061	0.48	0.062	0.062	0.877	0.272	0.24	0.188	0.511
Compound_968	CC(C(=CC(C)C)C)OC(COC(=O)C1CC1)(C)C	0.931	0.249	0.088	0.725	0.665	0.053	0.887	0.992	0.587	0.965	0.732
Compound_969	OC(=O)c1ccc(cc1)N	0.322	0.302	0.571	0.35	0.054	0.456	0.976	0.065	0.343	0.005	0.549
Compound_970	CC(OP(=S)(OC(C)C)S)C	0.828	0.133	0.067	0.28	0.077	0.023	0.998	0.017	0.912	0.998	0.772
Compound_971	C1CCCS1	0.74	0.383	0.164	0.531	0.219	0.057	0.979	0.647	0.786	0.998	0.666
Compound_972	CCCCOCCO	0.71	0.201	0.063	0.578	0.066	0.141	0.951	0.592	0.29	0.879	0.622
Compound_973	NC(=O)Nc1ccccc1	0.827	0.237	0.621	0.506	0.152	0.24	0.814	0.075	0.742	0.122	0.255
Compound_974	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H](C[C@@H]1O)N	0.037	0.864	0.003	0.149	0.229	0.463	0.001	0.005	0.047	0.121	0.101
Compound_975	OC(COc1cccc(c1C(=O)C)O)COc1cccc(c1C(=O)C)O	0.186	0.627	0.117	0.563	0.857	0.469	0.632	0.151	0.339	0.644	0.854
Compound_976	CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)C)C	0.882	0.094	0.942	0.589	0.103	0.048	0.988	0.008	0.199	0.432	0.418
Compound_977	OCC(C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(CO)(C)C)O)O)(C)C	0.045	0.089	0.001	0.299	0.133	0.318	0.002	0.047	0.058	0.024	0.277
Compound_978	Fc1ccccc1	0.989	0.169	0.84	0.59	0.055	0.011	0.999	0.622	0.99	0.997	0.076
Compound_979	Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1	0.645	0.732	0.909	0.625	0.911	0.914	0.967	0.978	0.87	0.993	0.913
Compound_980	Oc1ccc(c(c1)C)C	0.874	0.093	0.798	0.661	0.513	0.163	0.871	0.902	0.688	0.948	0.343
Compound_981	OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N[C@H](C1)[C@@H]1[C@H]2O1	0.032	0.475	0.025	0.314	0.309	0.054	0.002	0.009	0.071	0.207	0.133
Compound_982	CCC1C(=NN=C(c2c1cc(OC)c(c2)OC)c1ccc(c(c1)OC)OC)C	0.62	0.779	0.348	0.673	0.676	0.637	0.942	0.14	0.95	0.884	0.925
Compound_983	CCCCCCP(=O)(CCCCCC)CCCCCCO	0.646	0.253	0.103	0.577	0.812	0.62	0.976	0.527	0.152	0.828	0.623
Compound_984	Cc1cnc(nc1)NS(=O)(=O)c1ccc(cc1)N	0.031	0.167	0.016	0.112	0.092	0.263	0.001	0.003	0.06	0.004	0.254
Compound_985	FC(C(F)(F)O)(F)F	0.817	0.064	0.135	0.569	0.329	0.034	0.367	0.088	0.25	0.916	0.96
Compound_986	Nc1nc(Nc2nc(N)nc(n2)N)nc(n1)N	0.492	0.785	0.893	0.542	0.264	0.105	0.004	0.078	0.905	0.592	0.704
Compound_987	COP(=S)(Oc1ccc(cc1)N(=O)=O)OC	0.999	0.619	0.979	0.775	0.876	0.173	0.995	0.894	0.139	0.414	0.722
Compound_988	OCCN1CCCC1	0.055	0.209	0.13	0.083	0.017	0.059	0.006	0.109	0.126	0.333	0.098
Compound_989	O=N(=O)c1cc(N(=O)=O)c2c(c1)n(=O)on2	0.562	0.445	0.917	0.553	0.5	0.177	0.884	0.972	0.837	0.994	0.866
Compound_990	CC(=O)OCC(COC(=O)C)CCOCc1ccccc1	0.594	0.167	0.634	0.673	0.096	0.06	0.979	0.271	0.799	0.561	0.61
Compound_991	CCC=C(C1(CC)C(=O)NC(=O)NC1=O)C	0.293	0.426	0.115	0.324	0.122	0.052	0.001	0.862	0.221	0.926	0.397
Compound_992	CC(c1cccc(c(=O)c1)O)C	0.853	0.333	0.295	0.545	0.218	0.133	0.798	0.142	0.703	0.955	0.75
Compound_993	CCCCC(COCC(COc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1C)C)c1ccc(cc1C)C)O)CC	0.716	0.614	0.058	0.679	0.927	0.826	0.802	0.769	0.431	0.315	0.816
Compound_994	CCCCC(CN(Cn1cncn1)CC(CCCC)CC)CC	0.343	0.674	0.103	0.35	0.044	0.736	0.888	0.626	0.707	0.78	0.269
Compound_995	CCCC(=O)Cl	0.917	0.082	0.266	0.698	0.039	0.054	1.0	0.995	0.579	0.995	0.958
Compound_996	CCCCN(CCCC)CCO	0.07	0.062	0.13	0.118	0.024	0.046	0.001	0.184	0.248	0.831	0.161
Compound_997	OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C	0.536	0.389	0.173	0.303	0.314	0.583	0.552	0.136	0.392	0.013	0.381
Compound_998	ClCCOCCCl	0.898	0.072	0.438	0.585	0.058	0.052	0.979	0.954	0.927	1.0	0.956
Compound_999	C=CC(=O)OCC(COCCCCOCC(COC(=O)C=C)O)O	0.978	0.193	0.052	0.726	0.896	0.95	0.955	0.992	0.655	0.954	0.712
Compound_1000	CSc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.063	0.729	0.014	0.109	0.732	0.273	0.226	0.022	0.221	0.485	0.243