Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCC(Nc1ccc(c(c1)C)C)CC	0.486	0.306	0.926	0.431	0.098	0.188	0.006	0.802	0.737	0.884	0.236
Compound_2	CC(=O)c1cccc(c1Cl)Cl	0.916	0.08	0.901	0.61	0.27	0.344	0.989	0.989	0.763	0.998	0.679
Compound_3	CCN(c1ccc(c(c1)C)N=O)CCNS(=O)(=O)C	0.129	0.385	0.449	0.419	0.032	0.544	0.033	0.596	0.406	0.064	0.422
Compound_4	O=C(c1ccccc1)CCc1ccccc1O	0.675	0.55	0.572	0.613	0.709	0.962	0.984	0.893	0.67	0.164	0.232
Compound_5	Clc1cc(Cl)nc(n1)N	0.334	0.213	0.961	0.541	0.315	0.376	0.404	0.229	0.645	0.547	0.015
Compound_6	Cc1ccc(cn1)C(=C)C	0.439	0.474	0.696	0.544	0.028	0.406	0.001	0.846	0.168	0.46	0.66
Compound_7	CCCCNc1nc(N)nc(n1)N	0.163	0.274	0.68	0.387	0.012	0.061	0.0	0.38	0.679	0.277	0.198
Compound_8	CCCC(N=C=O)(CCC)CCC	0.887	0.093	0.155	0.561	0.027	0.202	0.502	0.686	0.752	0.871	0.644
Compound_9	Oc1cc(=O)[nH]c(n1)N	0.042	0.324	0.16	0.422	0.341	0.047	0.033	0.031	0.393	0.001	0.538
Compound_10	NCCSC(=N)N	0.049	0.129	0.031	0.372	0.048	0.188	0.0	0.005	0.328	0.04	0.182
Compound_11	O=C(c1ccc(c(c1)N(=O)=O)Cl)c1ccccc1	0.959	0.633	0.703	0.657	0.743	0.522	0.994	0.98	0.501	0.998	0.953
Compound_12	OC1c2c(O)ccc(c2C(c2c1c(O)ccc2O)O)O	0.55	0.798	0.264	0.609	0.837	0.54	0.496	0.68	0.626	0.914	0.928
Compound_13	COC1=CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC	0.671	0.659	0.079	0.233	0.164	0.272	0.006	0.211	0.066	0.182	0.539
Compound_14	CC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C	0.837	0.472	0.443	0.581	0.822	0.991	0.42	0.928	0.866	0.997	0.945
Compound_15	CCCCNC(=S)SCC	0.054	0.077	0.29	0.363	0.031	0.147	0.002	0.151	0.469	0.998	0.52
Compound_16	Oc1c2CC=CCc2c(c2c1cccc2)O	0.698	0.664	0.908	0.658	0.79	0.748	0.782	0.997	0.852	0.969	0.945
Compound_17	CC(=O)c1cc2OCOc2cc1N(=O)=O	0.727	0.417	0.987	0.578	0.298	0.682	0.993	0.945	0.367	0.984	0.866
Compound_18	CN(Cc1cccn1C)C	0.2	0.49	0.075	0.255	0.059	0.373	0.031	0.622	0.635	0.031	0.209
Compound_19	Nc1nc(=O)c2c([nH]1)[nH]c(=O)[nH]2	0.182	0.531	0.244	0.424	0.166	0.095	0.001	0.056	0.511	0.022	0.696
Compound_20	CCC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCCCC1	0.186	0.42	0.14	0.087	0.053	0.295	0.001	0.085	0.132	0.161	0.35
Compound_21	OCCCCOC(=O)CCC(=O)O	0.392	0.145	0.048	0.339	0.139	0.214	0.568	0.265	0.384	0.56	0.385
Compound_22	OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)CCO	0.747	0.629	0.181	0.51	0.688	0.554	0.162	0.523	0.491	0.344	0.448
Compound_23	NNC(=O)CCNCCC(=O)NN	0.064	0.089	0.109	0.234	0.057	0.121	0.0	0.017	0.4	0.005	0.437
Compound_24	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)CO	0.784	0.049	0.113	0.724	0.073	0.152	0.578	0.637	0.082	0.729	0.805
Compound_25	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NCC(=O)O)O)O)O)O	0.009	0.072	0.004	0.227	0.06	0.048	0.003	0.012	0.111	0.046	0.055
Compound_26	CNCC#N	0.261	0.122	0.041	0.435	0.038	0.006	0.001	0.611	0.755	0.068	0.653
Compound_27	CCCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.135	0.042	0.983	0.905	1.002	1.0	0.5
Compound_28	O=C(CC(=O)C(=O)O)CC(=O)C(=O)O	0.44	0.047	0.064	0.186	0.001	0.037	0.313	0.443	0.354	0.004	0.232
Compound_29	CN1CCC(CC1)(C(=O)OC(C)C)c1ccccc1	0.276	0.439	0.005	0.099	0.029	0.045	0.0	0.03	0.46	0.011	0.035
Compound_30	O=C1OC(C)(C)OC(=O)C21CC2	0.729	0.303	0.059	0.474	0.194	0.086	0.77	0.962	0.485	0.042	0.448
Compound_31	CCOc1cc(N(=O)=O)c(cc1N)OCC	0.733	0.33	0.99	0.597	0.449	0.652	0.981	0.921	0.461	0.862	0.825
Compound_32	[O-]C(=O)Cn1cc(Cl)c(=O)c(c1)Cl	0.226	0.324	0.034	0.335	0.758	0.045	0.847	0.136	0.149	0.109	0.553
Compound_33	Oc1ccc(cc1C(C)(C)C)C(c1ccccc1)(C)C	0.944	0.452	0.823	0.653	0.86	0.994	0.439	0.971	0.794	0.997	0.9
Compound_34	CCCOc1ccc(c(c1)N)N	0.664	0.471	0.94	0.615	0.548	0.439	0.923	0.949	0.681	0.435	0.939
Compound_35	COc1ccc(cc1)OCOc1ccc(cc1)OC	0.883	0.652	0.965	0.629	0.556	0.831	0.983	0.072	0.567	0.638	0.739
Compound_36	O=N(=O)c1ccc(c(c1N)C)N(=O)=O	0.885	0.206	0.931	0.532	0.542	0.133	0.964	0.984	0.686	0.996	0.792
Compound_37	OC1C(Cl)(Cl)CCCC1(Cl)Cl	0.951	0.186	0.193	0.628	0.229	0.651	0.969	0.455	0.275	0.979	0.517
Compound_38	CNc1ccc(cc1C(=O)c1ccccc1Cl)Cl	0.69	0.62	0.99	0.671	0.623	0.704	0.906	0.959	0.718	0.971	0.975
Compound_39	CCC(=O)C(C(=O)CC)CCCCCCOc1ccc(cc1Cl)OC	0.902	0.385	0.492	0.664	0.718	0.674	0.931	0.608	0.278	0.901	0.943
Compound_40	BrCCCCCCOc1ccc(cc1Cl)OC	0.871	0.233	0.629	0.772	0.655	0.637	0.945	0.66	0.492	0.992	0.95
Compound_41	[O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O	0.068	0.306	0.008	0.148	0.105	0.192	0.007	0.707	0.347	0.127	0.353
Compound_42	COS(=O)(=O)[O-]	0.848	0.103	0.142	0.329	0.351	0.132	0.93	0.923	0.266	0.984	0.261
Compound_43	OS(=O)(=O)CCCN1CCN(CC1)CCCS(=O)(=O)O	0.034	0.308	0.011	0.091	0.118	0.237	0.019	0.153	0.328	0.226	0.347
Compound_44	NCCNCCN1CCCCC1	0.039	0.103	0.002	0.192	0.01	0.017	0.0	0.312	0.162	0.01	0.037
Compound_45	CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C	0.098	0.211	0.036	0.331	0.076	0.126	0.025	0.036	0.118	0.065	0.097
Compound_46	CCNc1cc(ccc1C)N(=O)=O	0.421	0.242	0.962	0.444	0.158	0.13	0.021	0.601	0.62	0.501	0.801
Compound_47	O=C(c1ccc(cc1)Oc1ccccc1)CC(=O)C	0.9	0.698	0.637	0.573	0.745	0.989	0.979	0.526	0.511	0.062	0.599
Compound_48	O=C1N(CCN1S(=O)(=O)C)c1ncc(n1C)N(=O)=O	0.134	0.518	0.015	0.358	0.165	0.337	0.01	0.245	0.388	0.026	0.484
Compound_49	O=C=Nc1ccccc1C(C)C	0.557	0.44	0.893	0.695	0.229	0.139	0.978	0.235	0.53	0.512	0.518
Compound_50	O=C1CCC(CC1)C1CCC2(CC1)OCCO2	0.925	0.529	0.102	0.396	0.347	0.549	0.799	0.21	0.313	0.873	0.653
Compound_51	CCCC(CC)(C)C	0.949	0.096	0.307	0.586	0.11	0.044	0.957	0.884	0.796	0.999	0.786
Compound_52	Nc1c(N=Nc2ccc(cc2)S(=O)(=O)CCOS(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O	0.52	0.425	0.969	0.445	0.747	0.664	0.665	0.859	0.399	0.029	0.317
Compound_53	CC(=O)OC(CCC(OC(=O)C)(C)C)(C)C	0.888	0.014	0.045	0.557	0.083	0.037	0.915	0.949	0.739	0.302	0.669
Compound_54	O=C1CCC2(C(=C1)C(=CC1C2CCC2(C1CC(=C)[C@]2(O)C(=O)C)C)C)C	0.983	1.0	0.018	0.798	0.884	0.943	0.032	0.902	0.06	0.481	0.204
Compound_55	Brc1[nH]c(nc1Br)c1ccccc1	0.622	0.575	0.89	0.691	0.404	0.757	0.783	0.415	0.916	0.372	0.374
Compound_56	Cn1c(ccc1C)C#N	0.711	0.327	0.451	0.56	0.467	0.356	0.711	0.439	0.951	0.556	0.801
Compound_57	CCCCCCCCCCCC(=O)N=C(N)N	0.434	0.06	0.246	0.564	0.013	0.035	0.111	0.171	0.504	0.39	0.232
Compound_58	ClCN(C(=O)C)CCl	0.341	0.118	0.349	0.659	0.03	0.018	0.594	0.986	0.858	0.928	0.872
Compound_59	CCCCCCCCCCCCCNc1ccc2c(c1)cccc2	0.704	0.332	0.926	0.511	0.292	0.862	0.78	0.444	0.985	0.822	0.329
Compound_60	CC=C(Cl)Cl	0.908	0.408	0.625	0.641	0.333	0.192	0.997	0.995	0.37	0.999	0.812
Compound_61	O=C(c1ccccc1)N1CCC(CC1)c1c[nH]c2c1cccc2	0.291	0.609	0.821	0.476	0.339	0.723	0.828	0.804	0.532	0.336	0.178
Compound_62	Oc1ccc(c(c1)Cl)C(=O)O	0.652	0.164	0.305	0.525	0.919	0.641	0.856	0.238	0.748	0.915	0.53
Compound_63	Cc1cc(N)c(cc1C)S(=O)(=O)O	0.367	0.2	0.929	0.276	0.798	0.522	0.895	0.016	0.418	0.012	0.126
Compound_64	CC(=C(C)C)C	0.891	0.078	0.641	0.533	0.04	0.001	0.964	0.915	0.917	0.999	0.959
Compound_65	CC(C(=O)N)C	0.12	0.062	0.034	0.223	0.005	0.002	0.219	0.025	0.103	0.222	0.259
Compound_66	OCOC(C)C	0.693	0.098	0.1	0.494	0.038	0.06	0.914	0.527	0.651	0.108	0.702
Compound_67	Nc1ccc(cc1)N/N=C/1\C(=O)c2c(C=C1S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1)N)S(=O)(=O)O	0.578	0.513	0.995	0.541	0.724	0.649	0.921	0.634	0.42	0.083	0.224
Compound_68	Cc1ccc(cc1)n1c(=O)cc(n1C)C	0.425	0.332	0.09	0.329	0.146	0.539	0.458	0.005	0.474	0.153	0.13
Compound_69	BrCc1c(Cl)cccc1N(=O)=O	0.932	0.125	0.821	0.729	0.63	0.43	1.0	0.999	0.558	0.999	0.875
Compound_70	CC(CCCCCCCCCCCCCCCCCOC(=O)C)C	0.943	0.012	0.615	0.654	0.16	0.101	0.999	0.647	0.449	0.98	0.799
Compound_71	O=C(c1ccc(cc1)OCc1ccccc1)OCc1ccccc1	0.705	0.698	0.935	0.725	0.988	0.983	0.994	0.215	0.857	0.795	0.699
Compound_72	CCCCCCC(c1cc(O)cc(c1)O)(C)C	0.986	0.341	0.53	0.582	0.718	0.205	0.76	0.835	0.897	0.967	0.857
Compound_73	CCCCCCC(c1cc(O)c2c(c1)OC([C@@H]1[C@H]2CC(=O)CC1)(C)C)(C)C	0.576	0.569	0.079	0.552	0.935	0.936	0.65	0.204	0.496	0.995	0.751
Compound_74	CCOC(=O)CNC(=O)C1(CCCC1)C(C)C	0.09	0.237	0.321	0.358	0.098	0.023	0.002	0.225	0.335	0.037	0.188
Compound_75	CCNC(=O)C1(CCCCCC1)C(C)C	0.244	0.112	0.131	0.35	0.097	0.044	0.002	0.149	0.393	0.552	0.194
Compound_76	COc1ccc(c(c1)C)NC(=O)C1(CCCCCC1)C(C)C	0.415	0.505	0.749	0.565	0.416	0.629	0.04	0.436	0.425	0.051	0.196
Compound_77	CC(C1(CCCCCC1)C(=O)NC1CCCC1)C	0.294	0.315	0.186	0.404	0.141	0.195	0.031	0.154	0.399	0.018	0.134
Compound_78	O=C(C(=C)C)OC(F)(F)F	0.942	0.134	0.226	0.704	0.44	0.009	0.993	0.999	0.78	0.999	0.97
Compound_79	OC(=O)CCN1CCN(CC1)CCC(=O)O	0.01	0.219	0.012	0.036	0.048	0.011	0.002	0.294	0.168	0.035	0.163
Compound_80	OCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC	0.324	0.646	0.95	0.528	0.406	0.149	0.052	0.483	0.197	0.002	0.509
Compound_81	COc1cc(Cc2cnc(nc2N)N)cc(c1Br)OC	0.16	0.36	0.247	0.554	0.547	0.645	0.018	0.073	0.699	0.212	0.43
Compound_82	CCc1ccc(c(c1)N(=O)=O)O	0.893	0.151	0.558	0.666	0.873	0.79	0.957	0.98	0.691	0.95	0.912
Compound_83	CC(=NC#N)OC	0.544	0.182	0.341	0.541	0.021	0.011	0.353	0.833	0.755	0.518	0.588
Compound_84	CCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(C#N)cc(cc1C#N)N(=O)=O)CCC	0.813	0.576	0.637	0.543	0.538	0.537	0.359	0.779	0.808	0.825	0.655
Compound_85	O=C(NS(=O)(=O)c1ccc(c(c1)N)C)NC1CCCCC1	0.059	0.26	0.024	0.093	0.266	0.438	0.147	0.005	0.231	0.005	0.086
Compound_86	COc1cc(C(=O)O)c(cc1OC)N	0.178	0.283	0.338	0.202	0.343	0.474	0.964	0.015	0.446	0.035	0.402
Compound_87	COc1c(OC)ccc(c1O)C(=O)O	0.34	0.163	0.125	0.379	0.728	0.153	0.219	0.015	0.202	0.278	0.092
Compound_88	COc1cccc(c1OC)C#N	0.851	0.115	0.896	0.639	0.294	0.134	0.713	0.038	0.808	0.664	0.714
Compound_89	OCc1cccc(c1OC)OC	0.177	0.179	0.456	0.535	0.066	0.014	0.029	0.036	0.498	0.302	0.399
Compound_90	OCC1(CO)COC(OC1)C	0.581	0.135	0.085	0.498	0.024	0.069	0.08	0.52	0.307	0.219	0.148
Compound_91	COC(CNCC(OC)OC)OC	0.028	0.055	0.041	0.364	0.022	0.004	0.003	0.019	0.177	0.055	0.209
Compound_92	NCCCCC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1	0.804	0.446	0.001	0.26	0.383	0.855	0.747	0.003	0.249	0.097	0.578
Compound_93	Nc1ccc2c3c1c1ccccc1C(=O)c3c(cc2)N	0.809	0.64	0.991	0.868	0.765	0.901	1.0	0.994	0.701	0.964	1.001
Compound_94	CCc1ccc2c(c1N(=O)=O)C(=O)c1c(C2=O)cccc1	0.952	0.763	0.897	0.659	0.582	0.912	0.996	0.992	0.621	0.997	0.973
Compound_95	S=C=NC1CC1	0.484	0.426	0.362	0.505	0.054	0.271	0.584	0.925	0.748	0.997	0.991
Compound_96	CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C	0.639	0.51	0.935	0.546	0.668	0.335	0.324	0.145	0.796	0.904	0.756
Compound_97	N#CC(=C1CCCC1)C#N	0.921	0.459	0.482	0.532	0.468	0.061	0.963	0.987	0.758	0.986	0.97
Compound_98	O=C1C(=c2c(=C1c1ccccc1)c1ccccc1c1c2cccc1)c1ccccc1	0.57	0.764	0.868	0.37	0.933	0.873	0.958	0.52	0.918	0.992	0.982
Compound_99	OC(=O)c1cc(cc(c1O)N(=O)=O)S(=O)(=O)O	0.457	0.312	0.896	0.433	0.543	0.64	0.056	0.983	0.371	0.035	0.442
Compound_100	OC[C@H](c1ccccc1)[NH3+]	0.027	0.182	0.136	0.465	0.003	0.156	0.014	0.072	0.209	0.03	0.405
Compound_101	C1CCCCCNCC1	0.289	0.081	0.037	0.47	0.036	0.457	0.001	0.03	0.665	0.193	0.525
Compound_102	Oc1ccc(cc1)N1CCNCC1	0.062	0.312	0.035	0.306	0.302	0.111	0.0	0.32	0.474	0.009	0.307
Compound_103	CCCCCC1OCCCO1	0.886	0.159	0.218	0.564	0.031	0.101	0.994	0.93	0.621	0.968	0.546
Compound_104	COc1cc(ccc1OC)CC(=O)N	0.057	0.25	0.523	0.334	0.014	0.275	0.453	0.007	0.282	0.008	0.011
Compound_105	CC(=O)Oc1ccccc1C(=O)N	0.443	0.366	0.549	0.353	0.038	0.076	0.48	0.008	0.884	0.016	0.013
Compound_106	CCCCCCCCCCCCOCCC#N	0.974	0.173	0.104	0.617	0.228	0.164	0.98	0.971	0.739	0.981	0.85
Compound_107	COC(=O)CC(CC(=O)OC)(O)C	0.505	0.021	0.103	0.515	0.112	0.02	0.655	0.944	0.461	0.01	0.556
Compound_108	CC(c1cc(O)c(cc1Cl)C)C	0.668	0.11	0.934	0.695	0.544	0.214	0.437	0.926	0.645	0.98	0.606
Compound_109	Cc1cccnc1Cc1ccccc1	0.096	0.446	0.657	0.505	0.071	0.63	0.001	0.608	0.812	0.065	0.673
Compound_110	ONc1ncnc2c1[nH]cn2	0.36	0.562	0.913	0.358	0.282	0.714	0.003	0.736	0.616	0.211	0.423
Compound_111	O=C(C(C(=O)OC1CC(C)(C)NC(C1)(C)C)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OC1CC(C)(C)NC(C1)(C)C	0.379	0.763	0.018	0.429	0.286	0.865	0.658	0.191	0.444	0.876	0.507
Compound_112	COc1c(O)cc(cc1Cl)Cl	0.936	0.115	0.658	0.68	0.059	0.329	0.968	0.114	0.788	0.967	0.721
Compound_113	COc1cc(ccc1OC(=O)C)C(=O)Cl	0.548	0.165	0.751	0.724	0.476	0.286	0.848	0.56	0.529	0.627	0.373
Compound_114	O=N(=O)c1ccccc1Nc1c(cccc1N(=O)=O)N(=O)=O	0.98	0.63	0.914	0.555	0.806	0.192	0.848	0.996	0.619	0.998	0.961
Compound_115	O=N(=O)c1ccc(cc1)Nc1c(cccc1N(=O)=O)N(=O)=O	0.982	0.63	0.944	0.585	0.825	0.329	0.848	0.996	0.306	0.998	0.961
Compound_116	Cc1cccc2c1cco2	0.308	0.493	0.929	0.532	0.018	0.143	0.742	0.594	0.536	0.997	0.764
Compound_117	Nc1ccc(cc1)Oc1ccccc1C1CCCCC1	0.519	0.566	0.619	0.654	0.92	0.994	0.973	0.754	0.705	0.985	0.953
Compound_118	Nc1ccc(cc1)Oc1ccccc1C	0.505	0.686	0.912	0.571	0.527	0.958	0.993	0.848	0.77	0.984	0.95
Compound_119	Oc1c(N)cc(c2c1cccc2)S(=O)(=O)O	0.596	0.328	0.973	0.511	0.546	0.653	0.654	0.883	0.504	0.199	0.77
Compound_120	OCCCC(c1ccccc1)c1ccccc1	0.582	0.455	0.274	0.503	0.348	0.572	0.984	0.097	0.066	0.237	0.333
Compound_121	CCCCCCCCCC(=O)NCCNCCO	0.038	0.114	0.001	0.17	0.014	0.043	0.0	0.024	0.29	0.023	0.075
Compound_122	COc1ccc2c(c1)nc(o2)C	0.159	0.528	0.996	0.634	0.609	0.595	0.586	0.69	0.912	0.924	0.835
Compound_123	N#Cc1cc(N)ccc1C#N	0.907	0.328	0.872	0.599	0.583	0.111	0.984	0.565	0.944	0.987	0.898
Compound_124	Cc1ccc2c(c1)nc(o2)C	0.096	0.529	0.99	0.537	0.427	0.575	0.112	0.911	0.947	0.869	0.82
Compound_125	COCCN(c1cccc(c1)C)CC	0.458	0.54	0.937	0.606	0.063	0.06	0.017	0.909	0.631	0.024	0.227
Compound_126	Clc1ccc(cc1)OC(C(=O)OCCNC(=O)c1cccnc1)(C)C	0.058	0.725	0.013	0.311	0.049	0.237	0.019	0.037	0.321	0.016	0.106
Compound_127	OCc1c(N(=O)=O)c(O)c2c(c1N(=O)=O)C(=O)c1c(C2=O)c(O)c(cc1N(=O)=O)N(=O)=O	0.701	0.705	0.858	0.671	0.888	0.812	0.99	0.964	0.452	0.642	0.96
Compound_128	CN(c1ccc(c2c1C(=O)c1ccccc1C2=O)N(C)C)C	0.865	0.785	0.665	0.619	0.537	0.127	0.914	0.777	0.736	0.89	0.96
Compound_129	COc1c(OC)c2OCOc2c2c1c(=O)c1c(n2C)cccc1	0.7	0.761	0.963	0.474	0.556	0.593	0.738	0.504	0.774	0.229	0.725
Compound_130	CCOC(=O)C(N1C(=O)c2c(C1=O)cccc2)C(=O)OCC	0.429	0.52	0.701	0.571	0.103	0.167	0.605	0.13	0.365	0.421	0.313
Compound_131	COC(=O)CN	0.161	0.043	0.036	0.385	0.022	0.001	0.001	0.015	0.397	0.006	0.163
Compound_132	NNC(=O)CNC(=O)OCc1ccccc1	0.113	0.393	0.932	0.233	0.059	0.571	0.003	0.551	0.444	0.004	0.239
Compound_133	CCC(C(=O)c1ccccc1)CC	0.89	0.158	0.365	0.527	0.045	0.181	0.725	0.098	0.585	0.981	0.523
Compound_134	CN(c1ccccn1)C	0.246	0.326	0.192	0.415	0.023	0.125	0.015	0.073	0.847	0.353	0.052
Compound_135	Cc1sc2c(n1)cc(c(c2)C)C	0.652	0.669	0.987	0.508	0.532	0.847	0.994	0.907	0.921	0.985	0.549
Compound_136	Cc1nc2c(o1)cc(cc2)N(=O)=O	0.304	0.536	0.995	0.494	0.482	0.612	0.362	0.989	0.837	0.978	0.49
Compound_137	OC(=O)c1ccccc1OSSOc1ccccc1C(=O)O	0.402	0.682	0.555	0.313	0.567	0.466	0.871	0.12	0.647	0.865	0.628
Compound_138	COCCNc1nc(NCCOC)c(c(c1N=Nc1ccccc1C#N)C)C#N	0.697	0.679	0.917	0.614	0.548	0.512	0.002	0.295	0.511	0.015	0.421
Compound_139	OCC1(CO)COC(OC1)C(Cl)(Cl)Cl	0.719	0.192	0.022	0.635	0.03	0.098	0.075	0.65	0.219	0.531	0.406
Compound_140	C1CC1CC1CC1	0.969	0.137	0.277	0.442	0.361	0.165	0.975	0.684	0.741	1.0	0.877
Compound_141	CCOC(=O)CCc1cocc1	0.659	0.144	0.575	0.63	0.045	0.133	0.97	0.159	0.226	0.983	0.903
Compound_142	COC(=O)NCC(C)C	0.052	0.06	0.343	0.368	0.016	0.026	0.001	0.201	0.654	0.023	0.249
Compound_143	O=Cc1c(=O)on(c1c1ccccc1)C	0.47	0.507	0.114	0.709	0.075	0.583	0.954	0.636	0.422	0.365	0.785
Compound_144	COc1cc(C=C(C#N)C#N)cc(c1OC)OC	0.681	0.507	0.621	0.657	0.487	0.198	0.532	0.649	0.803	0.306	0.91
Compound_145	ClCCCn1c(C)ncc1N(=O)=O	0.119	0.364	0.278	0.445	0.268	0.161	0.01	0.591	0.074	0.12	0.799
Compound_146	O=C(c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)Nc1ccc(cc1)N=Nc1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1)N(=O)=O)S(=O)(=O)O	0.788	0.43	0.999	0.668	0.728	0.674	0.97	0.897	0.467	0.097	0.456
Compound_147	Cc1ccc(c(c1)S(=O)(=O)O)Cl	0.661	0.445	0.82	0.325	0.552	0.617	0.965	0.091	0.388	0.963	0.056
Compound_148	CCCCCOC(=O)C=C(C)C	0.924	0.011	0.46	0.806	0.447	0.061	0.988	0.997	0.879	0.996	0.965
Compound_149	CC(CCOC(=O)C=C(C)C)C	0.922	0.011	0.859	0.791	0.48	0.039	0.988	0.992	0.23	0.957	0.928
Compound_150	CC(C(=O)C1=CCCCC1)C	0.992	0.275	0.698	0.604	0.166	0.046	0.535	0.77	0.213	1.0	0.849
Compound_151	CCC(Oc1ccc(cc1Cl)Cl)O	0.542	0.179	0.853	0.678	0.174	0.448	0.73	0.804	0.622	0.915	0.275
Compound_152	COc1nc2c(n1C)c(=O)n(c(=O)n2C)C	0.147	0.308	0.056	0.301	0.175	0.167	0.001	0.016	0.75	0.025	0.159
Compound_153	NC(=O)C1CO1	0.046	0.272	0.067	0.263	0.109	0.072	0.833	0.016	0.62	0.02	0.385
Compound_154	Cc1cccc2c1c(C)ccc2	0.92	0.549	0.939	0.607	0.108	0.083	0.954	0.995	0.962	0.998	0.918
Compound_155	Oc1c(Cl)c(O)c(c(c1Cl)O)Cl	0.926	0.219	0.755	0.637	0.47	0.182	0.966	0.956	0.723	0.892	0.765
Compound_156	OC(=O)c1cc(Cl)c(c(c1)Cl)N	0.527	0.38	0.494	0.404	0.254	0.403	0.995	0.113	0.59	0.2	0.73
Compound_157	O=N(=O)c1cc(N(=O)=O)c(cc1S(=O)(=O)O)Cl	0.768	0.429	0.956	0.483	0.694	0.639	0.751	0.991	0.459	0.784	0.362
Compound_158	Clc1c(Cl)cccc1Br	0.979	0.074	0.967	0.576	0.296	0.651	0.998	0.959	0.958	1.0	0.54
Compound_159	ClC(c1ccc(c(c1)Cl)Cl)Cl	0.932	0.088	0.967	0.698	0.472	0.676	0.996	0.995	0.652	0.999	0.279
Compound_160	OC(=O)c1cc(Cl)c(cc1C(=O)O)Cl	0.632	0.096	0.666	0.47	0.342	0.139	0.974	0.932	0.562	0.666	0.424
Compound_161	Clc1ccc(c(c1)N)Oc1ccccc1Cl	0.812	0.723	0.962	0.68	0.461	0.506	0.971	0.95	0.907	0.997	0.995
Compound_162	Clc1cc(ccc1Oc1ccccc1)N(=O)=O	0.98	0.806	0.957	0.74	0.918	0.847	0.995	0.997	0.701	0.999	0.988
Compound_163	N#CCS(=O)(=O)c1ccc(cc1)C	0.719	0.378	0.199	0.546	0.419	0.179	0.954	0.2	0.39	0.453	0.342
Compound_164	CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(=N)N	0.232	0.359	0.731	0.308	0.191	0.569	0.004	0.025	0.058	0.011	0.043
Compound_165	OCCN1CN(CO)C(=S)N(C1)CO	0.044	0.237	0.058	0.263	0.014	0.157	0.01	0.262	0.34	0.354	0.203
Compound_166	Oc1cc2cccc(=O)c(c2c(c1O)O)O	0.607	0.627	0.962	0.581	0.667	0.091	0.446	0.985	0.883	0.882	0.376
Compound_167	O=N(=O)c1ccc2c(c1)c(=O)cc([nH]2)c1ccccc1	0.616	0.732	0.987	0.655	0.693	0.483	0.986	0.865	0.825	0.564	0.927
Compound_168	OC(=O)c1ccc2c3c1c(ccc3CC2)C(=O)O	0.298	0.476	0.238	0.267	0.311	0.848	0.8	0.262	0.645	0.155	0.852
Compound_169	NC(=NC(=O)C)N	0.127	0.134	0.605	0.54	0.008	0.006	0.008	0.408	0.657	0.055	0.167
Compound_170	CC(=O)CC(=O)C(=O)O	0.382	0.022	0.047	0.193	0.028	0.041	0.666	0.101	0.402	0.029	0.062
Compound_171	CCCC(C#N)(CCC)O	0.918	0.091	0.039	0.534	0.234	0.075	0.707	0.599	0.554	0.432	0.773
Compound_172	COc1cc(OC)cc(c1C(=O)O)OC	0.272	0.189	0.167	0.31	0.572	0.279	0.566	0.02	0.667	0.165	0.209
Compound_173	COC(=O)Cc1ccc(c(c1)Cl)O	0.375	0.152	0.365	0.613	0.896	0.429	0.955	0.623	0.488	0.593	0.317
Compound_174	CCc1cc(Br)c(c(c1)Br)O	0.899	0.14	0.506	0.702	0.671	0.817	0.868	0.899	0.495	0.995	0.8
Compound_175	N#N=Nc1ccc(cc1)C(=O)CBr	0.979	0.366	0.88	0.744	0.76	0.801	0.992	0.954	0.67	0.723	0.734
Compound_176	CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1	0.319	0.325	0.15	0.492	0.06	0.114	0.001	0.087	0.319	0.083	0.099
Compound_177	O=CCc1ccc(c(c1)OC)OC	0.373	0.15	0.793	0.579	0.164	0.251	0.883	0.134	0.269	0.566	0.347
Compound_178	O=CC(I)(I)I	0.861	0.185	0.407	0.642	0.26	0.594	0.891	0.992	0.716	0.999	0.915
Compound_179	CCNc1cc(ccc1OC)NC(=O)C	0.244	0.326	0.879	0.562	0.085	0.148	0.001	0.006	0.706	0.041	0.18
Compound_180	OCC(=O)COP(=O)(O)O	0.628	0.202	0.009	0.381	0.039	0.096	0.104	0.004	0.293	0.114	0.243
Compound_181	Nc1ccc(cc1)C(c1ccc(cc1)N)(c1ccccc1)O	0.53	0.774	0.557	0.495	0.912	0.986	0.996	0.521	0.551	0.148	0.994
Compound_182	CCN1C(=O)C(=CC=c2n(CC)c3c(n2CC)cccc3)C(=O)N(C1=S)CC	0.474	0.497	0.834	0.565	0.073	0.859	0.006	0.957	0.415	0.914	0.549
Compound_183	COc1cc(N)c(cc1C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cl	0.108	0.723	0.98	0.218	0.161	0.688	0.433	0.292	0.384	0.281	0.453
Compound_184	OC(=O)CCCCCNC(=O)C	0.018	0.035	0.016	0.075	0.007	0.011	0.001	0.034	0.058	0.003	0.041
Compound_185	Clc1cc(ccc1OCCOc1ccc(cc1Cl)C(=O)O)C(=O)O	0.232	0.352	0.312	0.482	0.972	0.797	0.962	0.449	0.538	0.975	0.949
Compound_186	CC(=O)OCCOCCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.949	0.58	0.94	0.527	0.706	0.652	0.932	0.224	0.511	0.575	0.52
Compound_187	CC(c1cc(cc2c1cccc2)C(C)C)C	0.709	0.493	0.818	0.637	0.21	0.203	0.938	0.944	0.929	0.999	0.911
Compound_188	CCCCCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.973	0.63	0.572	0.799	0.891	0.851	0.96	0.958	0.644	0.95	0.975
Compound_189	O=CC(=O)OCCc1ccccc1	0.505	0.155	0.596	0.654	0.029	0.248	0.999	0.384	0.872	0.121	0.656
Compound_190	Oc1cc2ccccc2c(c1CCCN1CCOCC1)C(=O)N	0.128	0.632	0.013	0.254	0.22	0.917	0.107	0.109	0.416	0.159	0.33
Compound_191	C#Cc1ccc2c(c1)OCO2	0.743	0.384	0.975	0.575	0.134	0.661	0.986	0.575	0.498	0.994	0.737
Compound_192	S=C=Nc1cc(ccc1Cl)N(=O)=O	0.98	0.331	0.938	0.717	0.312	0.292	0.999	0.991	0.679	1.0	0.92
Compound_193	CC(=NCCNCCNCCNCCN=C(C)C)C	0.034	0.134	0.047	0.314	0.048	0.011	0.0	0.002	0.11	0.036	0.214
Compound_194	CCCCCCCCCCCCCC1=NCCN1CCN	0.162	0.406	0.067	0.461	0.014	0.4	0.04	0.015	0.864	0.131	0.136
Compound_195	CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C	0.321	0.138	0.218	0.413	0.029	0.238	0.315	0.057	0.254	0.125	0.073
Compound_196	Oc1ccc(c2c1cccc2)O	0.959	0.826	0.932	0.69	0.764	0.167	0.974	0.963	0.869	0.954	0.975
Compound_197	Cc1cccc2c1cccc2C	0.952	0.549	0.932	0.618	0.108	0.083	0.954	0.991	0.962	0.998	0.918
Compound_198	CCCCN(CNC(=O)C=C)CCCC	0.297	0.087	0.036	0.242	0.143	0.04	0.001	0.516	0.728	0.941	0.381
Compound_199	CCOC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C	0.411	0.631	0.842	0.624	0.967	0.476	0.999	0.694	0.42	0.618	0.676
Compound_200	O=C1[C@@H](N)[C@@H]2N1C(=C(CS2)C)C(=O)OCOC(=O)C(C)(C)C	0.083	0.388	0.091	0.321	0.571	0.108	0.001	0.431	0.174	0.641	0.272
Compound_201	CC12CCC(CC1)C(S2)(C)C	0.921	0.29	0.035	0.415	0.488	0.098	0.921	0.084	0.688	0.976	0.289
Compound_202	OC(=O)CN1C(=S)SCC1=O	0.033	0.347	0.019	0.288	0.1	0.128	0.253	0.071	0.435	0.701	0.228
Compound_203	O=c1nc(C)[nH]c2c1CSC2	0.227	0.636	0.222	0.385	0.147	0.024	0.251	0.072	0.708	0.01	0.407
Compound_204	Cc1nc(Cl)c2c(n1)CSC2	0.289	0.454	0.652	0.455	0.351	0.437	0.688	0.484	0.59	0.264	0.123
Compound_205	OCCCCCOC(=O)C=C	0.914	0.464	0.081	0.739	0.86	0.706	0.999	0.987	0.365	0.876	0.574
Compound_206	CC(c1cc(cc(c1C(=O)Cl)C(C)C)C(C)C)C	0.621	0.152	0.69	0.595	0.085	0.123	0.983	0.982	0.958	0.994	0.748
Compound_207	OB(c1ccc(cc1)C)O	0.831	0.16	0.445	0.521	0.77	0.693	0.996	0.124	0.732	0.938	0.752
Compound_208	COc1ccc(cc1)B(O)O	0.807	0.201	0.46	0.623	0.783	0.685	0.987	0.039	0.851	0.704	0.735
Compound_209	OCCC1CCN(CC1)CCCN1c2cc(ccc2Sc2c1ccc(c2)OC)S(=O)(=O)N(C)C	0.138	0.659	0.839	0.191	0.606	0.518	0.009	0.142	0.279	0.483	0.24
Compound_210	N[C@H](C(=O)O)CC(C)(C)C	0.01	0.01	0.02	0.148	0.019	0.002	0.001	0.002	0.088	0.0	0.032
Compound_211	ClCC(=O)NCc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.607	0.603	0.896	0.559	0.968	0.777	0.593	0.816	0.454	0.141	0.875
Compound_212	CCCCCCCCCCCCCCCCOC(=O)Nc1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)Cl	0.758	0.65	0.599	0.686	0.576	0.769	0.842	0.809	0.412	0.25	0.43
Compound_213	Cc1cc2c(c(c1O)C)C(CC2(C)C)(C)C	0.787	0.375	0.102	0.57	0.531	0.958	0.008	0.858	0.756	0.993	0.764
Compound_214	N#Cc1cccc(c1C)C	0.905	0.134	0.779	0.594	0.406	0.034	0.936	0.593	0.903	0.904	0.773
Compound_215	Clc1ccc(cc1Cl)N1CCNCC1	0.234	0.44	0.249	0.244	0.175	0.402	0.011	0.958	0.479	0.014	0.034
Compound_216	O=COC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)c1ccccc1	0.13	0.357	0.017	0.03	0.118	0.344	0.041	0.305	0.051	0.103	0.247
Compound_217	CN(c1ccc(cc1)C=C1C(=O)N(C)C(=O)N(C1=O)C)C	0.67	0.586	0.895	0.581	0.386	0.573	0.031	0.798	0.406	0.384	0.219
Compound_218	CCCCNC(=O)c1ccccc1O	0.115	0.461	0.262	0.44	0.012	0.246	0.048	0.155	0.451	0.003	0.006
Compound_219	O=C1c2cc(O)ccc2C(=O)c2c1cc(O)cc2	0.948	0.772	0.931	0.79	0.957	0.99	0.996	0.991	0.779	0.668	0.995
Compound_220	CCCCCCCCCCCCCCCC(=O)N(CC)CC	0.868	0.126	0.251	0.54	0.013	0.625	0.985	0.155	0.229	0.957	0.538
Compound_221	CCCCCCCC(=O)N(CCCC)CCCC	0.872	0.126	0.294	0.524	0.013	0.625	0.985	0.092	0.353	0.957	0.538
Compound_222	Cc1ccc(cc1)N=NC=C1N(C)c2c(C1(C)C)cccc2	0.583	0.682	0.341	0.57	0.663	0.912	0.995	0.774	0.815	0.452	0.417
Compound_223	Nc1ccc2c(c1O)cccc2S(=O)(=O)O	0.533	0.328	0.973	0.522	0.602	0.629	0.654	0.863	0.487	0.199	0.77
Compound_224	CC(=O)c1ccc(cc1)c1ccccc1N(=O)=O	0.99	0.589	0.817	0.789	0.359	0.691	0.997	0.962	0.448	0.972	0.887
Compound_225	Brc1ccc(cc1)c1ccc(cc1)C(=O)C	0.983	0.564	0.815	0.785	0.192	0.643	0.925	0.363	0.459	0.987	0.869
Compound_226	C(OCCOc1cccc2c1nccc2)COCCOCCOc1cccc2c1nccc2	0.534	0.655	0.967	0.563	0.447	0.592	0.847	0.74	0.124	0.997	0.962
Compound_227	Brc1cc2ccccc2c2c1cccc2	0.996	0.567	0.979	0.657	0.611	0.716	0.999	0.944	0.989	1.0	0.918
Compound_228	Nc1ccc2c(c1)C(=O)OC2	0.529	0.438	0.982	0.594	0.158	0.577	0.99	0.019	0.511	0.126	0.779
Compound_229	CC(=O)Oc1cc(C)c(c2c1cccc2)OC(=O)C	0.386	0.739	0.922	0.663	0.658	0.26	0.862	0.92	0.786	0.708	0.918
Compound_230	CC(=O)N([C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)Oc1ccccc1	0.191	0.347	0.218	0.286	0.709	0.208	0.005	0.522	0.178	0.53	0.417
Compound_231	CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.235	0.349	0.313	0.557	0.796	0.707	0.837	0.884	0.497	0.965	0.606
Compound_232	COCCOCCNCCOCCOC	0.034	0.082	0.041	0.346	0.051	0.006	0.003	0.013	0.36	0.074	0.232
Compound_233	CC(=O)N(c1ccccc1C)C	0.63	0.31	0.722	0.641	0.039	0.052	0.354	0.039	0.707	0.498	0.22
Compound_234	O=C1N(c2n[nH]nn2)C(=O)c2c1cccc2	0.6	0.46	0.789	0.387	0.136	0.65	0.402	0.042	0.782	0.119	0.512
Compound_235	N#CC=C1CCCC1	0.951	0.423	0.597	0.594	0.344	0.036	0.919	0.947	0.905	0.993	0.979
Compound_236	Cc1cc(Cl)nc(n1)N(C)C	0.274	0.349	0.629	0.446	0.343	0.407	0.328	0.322	0.19	0.672	0.043
Compound_237	OC(=O)c1cccc(c1Br)N(=O)=O	0.876	0.222	0.564	0.517	0.591	0.622	0.975	0.975	0.443	0.979	0.731
Compound_238	Nc1ccc(cc1)N1CCCCCC1	0.58	0.292	0.486	0.478	0.237	0.531	0.03	0.988	0.659	0.509	0.218
Compound_239	Oc1c(cccc1N(=O)=O)N(=O)=O	0.905	0.083	0.823	0.568	0.618	0.676	0.983	0.996	0.804	0.977	0.94
Compound_240	CN(C1CCCCC1)Cc1ccccc1N	0.268	0.378	0.217	0.145	0.069	0.426	0.12	0.538	0.604	0.103	0.169
Compound_241	CCCCOc1ccc(cc1)C=O	0.621	0.211	0.26	0.665	0.237	0.835	0.572	0.863	0.728	0.488	0.609
Compound_242	CCCCOc1ccc(cc1)C(=O)C	0.658	0.257	0.629	0.68	0.386	0.945	0.738	0.909	0.522	0.511	0.597
Compound_243	CCCCCOc1ccc(cc1)C=O	0.755	0.233	0.26	0.666	0.296	0.872	0.376	0.968	0.72	0.91	0.795
Compound_244	CCCCCCOc1ccc(cc1)C=O	0.852	0.281	0.26	0.666	0.296	0.872	0.376	0.968	0.845	0.994	0.891
Compound_245	C=CCc1ccc(c(c1)OC)OCc1ccccc1	0.719	0.502	0.905	0.671	0.721	0.715	0.791	0.971	0.12	0.921	0.702
Compound_246	CCCCCC1=C(CCC1CC(=O)OC)OC(=O)C	0.891	0.486	0.397	0.59	0.282	0.032	0.98	0.952	0.479	0.999	0.974
Compound_247	O=C(c1ccc(cc1)C(=O)Oc1c(Br)cc(cc1Br)Br)Oc1c(Br)cc(cc1Br)Br	0.884	0.542	0.912	0.763	0.687	0.674	0.999	0.597	0.412	0.936	0.947
Compound_248	CCOC(=O)Cc1cccs1	0.357	0.335	0.55	0.536	0.203	0.582	1.0	0.793	0.472	0.917	0.758
Compound_249	CC1=C(CCCCC)CCC1=O	0.993	0.26	0.582	0.562	0.146	0.028	0.878	0.939	0.648	1.0	0.985
Compound_250	CC1CN1P(=O)(N1CC1C)N1CC1C	0.283	0.352	0.214	0.467	0.84	0.689	0.007	0.306	0.578	0.972	0.656
Compound_251	NNc1ccc(cc1S(=O)(=O)C)S(=O)(=O)C	0.361	0.216	0.79	0.577	0.494	0.623	0.458	0.207	0.435	0.093	0.356
Compound_252	Oc1ccc2c(c1Br)cccc2	0.979	0.684	0.93	0.627	0.672	0.726	0.999	0.973	0.776	1.0	1.0
Compound_253	CN(CCCNc1ccccc1N(=O)=O)CCCNc1ccccc1N(=O)=O	0.49	0.502	0.356	0.192	0.674	0.209	0.022	0.864	0.511	0.055	0.72
Compound_254	ClCc1ccc(c(c1)N(=O)=O)Cl	0.968	0.128	0.842	0.747	0.632	0.246	0.998	0.995	0.668	0.997	0.927
Compound_255	CCCC(CCC)(CO)C	0.894	0.085	0.086	0.531	0.076	0.102	0.908	0.41	0.312	0.735	0.762
Compound_256	O=c1c(coc2c1cccc2)c1ccccc1	0.849	0.917	0.995	0.897	0.44	0.941	0.988	0.368	0.917	0.175	0.918
Compound_257	CCCCCCCCCCCCCCCC(=O)N(C(C)C)C(C)C	0.868	0.047	0.203	0.507	0.014	0.72	0.932	0.195	0.415	0.984	0.585
Compound_258	CCCCCCCCCCCCCCOC(=O)CS	0.885	0.051	0.06	0.709	0.267	0.573	1.0	0.465	0.83	0.983	0.872
Compound_259	C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CC(=O)OC	0.795	0.696	0.864	0.606	0.69	0.652	0.181	0.979	0.45	0.996	0.547
Compound_260	N#Cc1cc(ccc1C#N)NC(=O)CCCCCCCCC(=O)Nc1ccc(c(c1)C#N)C#N	0.716	0.478	0.846	0.621	0.755	0.45	0.959	0.659	0.571	0.468	0.806
Compound_261	O=C1c2ccccc2N(C1=O)C(=O)C	0.552	0.41	0.751	0.589	0.276	0.059	0.956	0.022	0.387	0.448	0.247
Compound_262	CC(=O)c1c(O)ccc2c1cccc2	0.85	0.819	0.888	0.663	0.602	0.942	0.845	0.971	0.603	0.972	0.862
Compound_263	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]cnc2=S	0.432	0.568	0.068	0.355	0.104	0.256	0.009	0.468	0.067	0.355	0.824
Compound_264	COCCOCCOCCOCCOC(=O)C(=C)C	0.969	0.135	0.198	0.669	0.582	0.114	0.991	0.769	0.851	0.997	0.9
Compound_265	OCc1cccc(c1)I	0.616	0.148	0.944	0.66	0.078	0.125	0.97	0.687	0.359	0.314	0.425
Compound_266	COC(=O)[C@H](CC(=O)N)N	0.056	0.118	0.004	0.178	0.026	0.003	0.002	0.003	0.359	0.015	0.129
Compound_267	ON=C(c1ccccc1)c1ccccc1	0.777	0.6	0.798	0.593	0.305	0.902	0.995	0.461	0.707	0.99	0.948
Compound_268	ClCCC=C(c1ccccc1)c1ccccc1	0.896	0.641	0.25	0.714	0.741	0.842	0.996	0.922	0.935	0.993	0.979
Compound_269	Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O	0.82	0.337	0.992	0.638	0.908	0.642	0.495	0.827	0.478	0.408	0.45
Compound_270	OC(=O)c1cc(c2ccc(o2)N(=O)=O)c2c(n1=O)cccc2	0.512	0.685	0.703	0.502	0.684	0.602	0.967	0.926	0.538	0.646	0.658
Compound_271	CCOC(=O)C(C(=O)OCC)Cc1cccnc1	0.33	0.265	0.362	0.58	0.027	0.141	0.086	0.039	0.293	0.458	0.69
Compound_272	O=C(c1ccccc1)Cc1ccccc1Cl	0.617	0.406	0.745	0.626	0.613	0.8	0.95	0.814	0.483	0.995	0.985
Compound_273	COc1cc(Cl)ccc1C(=O)[O-]	0.602	0.213	0.703	0.508	0.401	0.137	0.033	0.078	0.589	0.8	0.625
Compound_274	O=S1c2cc(ccc2Nc2c1cc(cc2)N(=O)=O)N(=O)=O	0.636	0.473	0.951	0.721	0.448	0.541	0.182	0.985	0.749	0.97	0.695
Compound_275	COc1cc2ccc(=O)oc2c(c1O)O	0.817	0.518	0.772	0.562	0.84	0.039	0.129	0.438	0.887	0.128	0.717
Compound_276	COC(=O)Cc1ccccc1Cl	0.271	0.157	0.559	0.605	0.319	0.06	0.998	0.779	0.455	0.792	0.231
Compound_277	C=CC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C=C	0.979	0.135	0.472	0.741	0.94	0.978	1.0	0.998	0.976	0.999	0.948
Compound_278	Nc1ccccc1SCSc1ccccc1N	0.426	0.588	0.997	0.576	0.781	0.607	0.993	0.993	0.702	0.976	0.878
Compound_279	BrCCN1C(=O)c2c(C1=O)cccc2	0.435	0.572	0.502	0.681	0.077	0.492	0.074	0.986	0.549	0.353	0.534
Compound_280	CSc1nccc(=O)[nH]1	0.185	0.365	0.007	0.409	0.134	0.032	0.192	0.011	0.406	0.058	0.605
Compound_281	CCOC(=O)c1cscc1	0.466	0.324	0.969	0.547	0.256	0.499	0.999	0.007	0.606	0.756	0.765
Compound_282	O[C@H](COc1ccc(cc1)O)CNC(C)C	0.015	0.231	0.007	0.182	0.285	0.063	0.008	0.001	0.196	0.007	0.003
Compound_283	Clc1ncc([nH]1)N(=O)=O	0.516	0.359	0.646	0.507	0.25	0.682	0.001	0.461	0.809	0.704	0.727
Compound_284	CC(=O)Nc1cccc2c1cccc2	0.864	0.849	0.926	0.573	0.099	0.225	0.938	0.915	0.811	0.994	0.925
Compound_285	Cc1ccc2c(c1)c(C)ccc2	0.952	0.549	0.951	0.643	0.109	0.095	0.968	0.996	0.965	0.998	0.918
Compound_286	O=c1[nH][nH]c(=O)c(c1)C	0.688	0.415	0.318	0.501	0.138	0.058	0.797	0.009	0.841	0.219	0.52
Compound_287	NCCC1OCCO1	0.072	0.239	0.033	0.332	0.027	0.098	0.005	0.002	0.237	0.062	0.177
Compound_288	OCCN(CCCN(C)C)CCO	0.052	0.073	0.013	0.133	0.033	0.031	0.002	0.109	0.714	0.005	0.172
Compound_289	Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)OC(=O)c1ccc(cc1)C(=O)Oc1c(cc(cc1C(C)(C)C)C)Cc1cc(C)cc(c1O)C(C)(C)C	0.493	0.623	0.597	0.602	0.997	0.991	0.519	0.572	0.846	0.562	0.595
Compound_290	N#CCC1=C(C)CCCC1(C)C	0.994	0.228	0.584	0.596	0.618	0.182	0.761	0.986	0.827	0.318	0.772
Compound_291	CCCCCCCCCCCCCCCCOC(=O)CC(=O)C	0.885	0.027	0.243	0.711	0.211	0.248	0.999	0.842	0.57	0.948	0.908
Compound_292	COCOC(=O)c1ccccc1O	0.555	0.294	0.529	0.621	0.18	0.223	0.118	0.072	0.191	0.176	0.255
Compound_293	OC(=O)COc1c(Cl)cc(cc1Cl)Cl	0.351	0.113	0.246	0.495	0.103	0.083	0.992	0.234	0.48	0.903	0.337
Compound_294	OC(=O)COc1c(Cl)cccc1Cl	0.427	0.113	0.28	0.425	0.349	0.089	0.972	0.061	0.18	0.903	0.337
Compound_295	COC(CC#N)OC	0.866	0.088	0.168	0.499	0.098	0.074	0.981	0.949	0.604	0.065	0.807
Compound_296	O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N	0.125	0.728	0.936	0.625	0.254	0.977	0.959	0.007	0.789	0.106	0.904
Compound_297	Cc1cccc(c1Br)C	0.906	0.119	0.374	0.633	0.095	0.687	0.975	0.426	0.832	0.998	0.246
Compound_298	C[NH+](C([NH+](C)C)[NH+](C)C)C	0.227	0.166	0.396	0.444	0.133	0.004	0.003	0.709	0.467	0.908	0.36
Compound_299	O1CCN(CC1)n1cnnc1	0.084	0.547	0.674	0.554	0.012	0.124	0.002	0.419	0.449	0.015	0.151
Compound_300	COc1cc(CN)ccc1OC	0.22	0.077	0.563	0.574	0.015	0.298	0.002	0.006	0.187	0.034	0.072
Compound_301	OC[C@@H](C(=O)O)NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl	0.2	0.642	0.398	0.363	0.736	0.718	0.723	0.118	0.296	0.3	0.619
Compound_302	CNn1cc(c2c1cccc2)c1ccccc1	0.555	0.675	0.968	0.738	0.334	0.499	0.588	0.699	0.862	0.946	0.686
Compound_303	CCOC(=O)CC1=CCCC1	0.831	0.239	0.877	0.725	0.235	0.012	0.996	0.989	0.092	1.0	0.973
Compound_304	S=c1[nH]c2c(n1C1CCNCC1)cccc2	0.463	0.342	0.271	0.31	0.021	0.653	0.0	0.03	0.642	0.146	0.129
Compound_305	O=C1CCCc2c1c1cc3ccccc3cc1cc2	0.892	0.808	0.913	0.606	0.628	0.869	0.993	0.96	0.649	0.981	0.975
Compound_306	Cc1ccno1	0.547	0.243	0.608	0.548	0.272	0.072	0.247	0.032	0.946	0.967	0.797
Compound_307	O=C(Cc1ccccc1)OC1CCC(CC1)C(C)(C)C	0.553	0.531	0.061	0.487	0.453	0.461	0.455	0.797	0.432	0.986	0.349
Compound_308	CCOP(=O)(OCC)NCCc1ccccc1	0.355	0.323	0.765	0.323	0.153	0.164	0.006	0.319	0.238	0.005	0.093
Compound_309	CC(c1nccnc1Cl)C	0.262	0.399	0.627	0.474	0.27	0.129	0.039	0.777	0.821	0.452	0.156
Compound_310	Cc1cc(C)c(c(c1)C)Br	0.914	0.11	0.616	0.605	0.26	0.653	0.974	0.424	0.633	0.999	0.243
Compound_311	O=C(ON1C(=O)CCC1=O)OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O	0.132	0.409	0.256	0.522	0.5	0.397	0.25	0.913	0.395	0.553	0.609
Compound_312	CN(C1=C(C)CC(CC1=O)(C)C)C	0.624	0.398	0.073	0.263	0.063	0.159	0.039	0.786	0.296	0.313	0.773
Compound_313	O=Cc1ccc(cc1)OC(C)(C)C	0.661	0.135	0.061	0.637	0.27	0.837	0.258	0.036	0.823	0.862	0.305
Compound_314	C/C(=N\O)/C(=O)C	0.757	0.178	0.858	0.509	0.04	0.042	0.866	0.454	0.488	0.751	0.808
Compound_315	O=N(=O)c1ccccc1Br	1.002	0.119	0.906	0.637	0.597	0.376	1.0	0.993	0.637	1.0	0.864
Compound_316	COc1c(OC)cc(cc1C(=O)Cl)S(=O)(=O)N	0.176	0.386	0.064	0.223	0.081	0.606	0.098	0.043	0.252	0.093	0.334
Compound_317	COC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)NC	0.175	0.441	0.287	0.201	0.044	0.511	0.008	0.027	0.116	0.138	0.214
Compound_318	N#CCCOCCOCCOCCOCCC#N	0.855	0.172	0.119	0.537	0.402	0.268	0.965	0.697	0.657	0.952	0.872
Compound_319	CN(c1ccc(cc1)C(c1ccco1)c1ccc(cc1)N(C)C)C	0.609	0.679	0.774	0.502	0.369	0.935	0.996	0.401	0.687	0.97	0.894
Compound_320	OC(=O)c1ccccc1C(=O)C	0.436	0.108	0.17	0.312	0.1	0.06	0.95	0.084	0.599	0.204	0.116
Compound_321	O=C(ON1C(=O)CCC1=O)CCSSCCC(=O)ON1C(=O)CCC1=O	0.246	0.424	0.263	0.506	0.611	0.333	0.534	0.692	0.297	0.963	0.674
Compound_322	O=N(=O)c1ccccc1C(=O)C	0.971	0.156	0.809	0.587	0.19	0.143	0.983	0.972	0.622	0.975	0.897
Compound_323	N#Cc1c(O)cccc1O	0.943	0.278	0.937	0.709	0.54	0.111	0.798	0.959	0.858	0.237	0.853
Compound_324	CCOC(=O)C(=O)c1ccc(cc1O)O	0.495	0.237	0.843	0.698	0.607	0.722	0.68	0.259	0.211	0.255	0.357
Compound_325	Oc1ccc(c(c1)N(=O)=O)N(=O)=O	0.971	0.221	0.721	0.55	0.802	0.207	0.988	0.978	0.717	0.984	0.966
Compound_326	COc1ccc(cc1N(=O)=O)N	0.838	0.163	0.93	0.581	0.445	0.788	0.858	0.994	0.771	0.923	0.813
Compound_327	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(c(c1)S(=O)(=O)O)O	0.704	0.602	0.823	0.457	0.765	0.608	0.547	0.031	0.377	0.76	0.127
Compound_328	O=N(=O)c1ccc(cc1)S(=O)(=O)n1ncnc1	0.613	0.314	0.755	0.73	0.121	0.445	0.088	0.616	0.345	0.097	0.527
Compound_329	Oc1ccc(cc1c1ccccc1)C(C)(C)C	0.946	0.485	0.793	0.725	0.822	0.994	0.481	0.956	0.803	0.977	0.725
Compound_330	CCCCN(CCCC)CCc1ccccc1	0.059	0.316	0.066	0.055	0.013	0.331	0.732	0.016	0.708	0.917	0.068
Compound_331	O=C(Nc1ccccc1)OCC1(CCCC1)COC(=O)Nc1ccccc1	0.721	0.679	0.896	0.698	0.582	0.97	0.196	0.946	0.289	0.255	0.814
Compound_332	O=Cc1cc(C)ccc1C	0.873	0.078	0.668	0.558	0.029	0.206	0.988	0.102	0.902	0.963	0.577
Compound_333	C1OC2N(C1)CCO2	0.052	0.314	0.114	0.092	0.052	0.057	0.014	0.364	0.353	0.824	0.554
Compound_334	CCCCCCCC(=O)OCCS	0.81	0.046	0.107	0.716	0.159	0.221	0.998	0.719	0.5	0.993	0.816
Compound_335	COC(=O)C(=O)Cl	0.889	0.043	0.318	0.649	0.027	0.1	0.992	0.999	0.643	0.856	0.883
Compound_336	COC(=O)C(=O)OC(=O)C(=O)OC	0.849	0.021	0.318	0.519	0.023	0.023	0.912	0.969	0.32	0.093	0.69
Compound_337	O=C(Oc1ccccc1C(=O)O)CCC(=O)Oc1ccccc1C(=O)O	0.312	0.663	0.105	0.243	0.581	0.112	0.97	0.075	0.523	0.121	0.632
Compound_338	CCOC(=O)c1ccc(cc1)NC=Nc1ccc(cc1)C(=O)OCC	0.34	0.738	0.654	0.507	0.115	0.917	0.26	0.039	0.415	0.507	0.685
Compound_339	Brc1cc(c(s1)Br)C(Br)Br	0.778	0.532	0.903	0.631	0.375	0.613	0.996	0.946	0.848	0.999	0.528
Compound_340	Cc1ccc(c(c1)N)N(=O)=O	0.954	0.143	0.956	0.525	0.487	0.026	0.985	0.978	0.887	0.996	0.826
Compound_341	OC(c1ccccc1)(c1ccccc1)C1CC1	0.386	0.693	0.325	0.497	0.66	0.467	0.905	0.388	0.381	0.947	0.913
Compound_342	CCCCCCCCCC(=O)OCC=C	0.975	0.009	0.516	0.688	0.551	0.081	0.997	0.996	0.094	1.0	0.94
Compound_343	Brc1cc(Cc2cc(Br)cc(c2O)Br)c(c(c1)Br)O	0.829	0.53	0.622	0.626	0.681	0.703	0.972	0.988	0.345	0.983	0.921
Compound_344	Nc1cccc2c1nccc2	0.689	0.91	0.927	0.708	0.06	0.149	0.01	0.964	0.603	0.987	0.916
Compound_345	O=C1N=C(N(C1)C)NP(=O)(O)O	0.153	0.321	0.011	0.41	0.085	0.151	0.0	0.214	0.179	0.005	0.265
Compound_346	Oc1cc(cc2c1ccc(c2)S(=O)(=O)O)S(=O)(=O)O	0.834	0.437	0.991	0.579	0.87	0.64	0.511	0.941	0.547	0.908	0.306
Compound_347	CC(=O)Nc1ccsc1N(=O)=O	0.426	0.36	0.278	0.329	0.374	0.41	0.774	0.089	0.873	0.961	0.18
Compound_348	Clc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N	0.05	0.356	0.007	0.259	0.37	0.623	0.021	0.017	0.376	0.67	0.333
Compound_349	Cc1ccc2c(c1)c(=O)c1c([nH]2)c(=O)c2c(c1=O)[nH]c1c(c2=O)cc(cc1)C	0.335	0.767	0.998	0.531	0.443	0.681	0.987	0.479	0.81	0.042	0.954
Compound_350	CCC(=O)c1ccc(cc1O)O	0.94	0.23	0.546	0.6	0.736	0.899	0.186	0.343	0.138	0.428	0.112
Compound_351	CCCCCCOCC(=O)O	0.605	0.091	0.028	0.335	0.065	0.152	0.927	0.361	0.374	0.877	0.404
Compound_352	CC(=C)OC(=O)Cl	0.887	0.172	0.428	0.677	0.148	0.02	0.997	0.999	0.845	1.0	0.919
Compound_353	ClC(C(=O)N(c1ccc(cc1)O)C)Cl	0.875	0.499	0.621	0.541	0.985	0.402	0.45	0.973	0.554	0.288	0.538
Compound_354	CCOC(=O)CNCc1ccccc1O	0.097	0.278	0.164	0.477	0.104	0.009	0.036	0.026	0.181	0.016	0.042
Compound_355	NC(=O)CNCc1ccccc1O	0.06	0.24	0.013	0.22	0.023	0.021	0.002	0.002	0.199	0.0	0.023
Compound_356	CCOC(=O)COC1CCCCC1	0.831	0.155	0.211	0.617	0.053	0.08	0.985	0.946	0.364	0.995	0.326
Compound_357	CCCCCCCCC(=O)OCCc1ccccc1	0.686	0.075	0.402	0.707	0.093	0.066	0.997	0.823	0.533	0.995	0.729
Compound_358	CCN(c1ccc(cc1)N=Nc1cc(OC)c(cc1OC)N=Nc1ccc(cc1)N(=O)=O)CC	0.863	0.801	0.989	0.681	0.732	0.745	0.253	0.737	0.555	0.966	0.932
Compound_359	C=CCOCCOCCOCC=C	0.953	0.192	0.504	0.621	0.76	0.62	0.999	0.952	0.377	0.997	0.883
Compound_360	Brc1ccc(c(c1)C(=O)O)N	0.555	0.407	0.432	0.301	0.588	0.65	0.985	0.053	0.434	0.147	0.5
Compound_361	C1CCN(C1)c1nc(nc(n1)N1CCCC1)N1CCCC1	0.378	0.388	0.026	0.387	0.176	0.641	0.002	0.376	0.754	0.18	0.063
Compound_362	CN(N1CC=CC=C1)C	0.256	0.376	0.788	0.622	0.176	0.105	0.07	0.928	0.748	0.002	0.088
Compound_363	Nc1cccc(n1)Cc1ccccc1	0.148	0.692	0.789	0.564	0.304	0.903	0.034	0.564	0.836	0.144	0.114
Compound_364	O=c1cc(C)c2c(o1)nc(cc2)N1CCOCC1	0.591	0.632	0.82	0.482	0.15	0.46	0.026	0.512	0.525	0.734	0.13
Compound_365	COc1cc(=O)n(c2c1ccc(n2)N(C)C)C	0.577	0.632	0.677	0.43	0.122	0.655	0.009	0.179	0.72	0.183	0.089
Compound_366	NOCc1c(F)c(F)c(c(c1F)F)F	0.683	0.303	0.713	0.598	0.063	0.056	0.97	0.965	0.461	0.564	0.527
Compound_367	CCOC(=O)c1ccc(cc1)Br	0.782	0.181	0.981	0.631	0.188	0.619	0.994	0.018	0.476	0.939	0.447
Compound_368	OC1(CC[NH2+]CC1)c1ccc(cc1)Br	0.012	0.336	0.154	0.425	0.143	0.562	0.0	0.191	0.363	0.013	0.205
Compound_369	OC1(CCNCC1)c1ccc(cc1)C	0.005	0.309	0.028	0.322	0.011	0.028	0.0	0.027	0.34	0.003	0.033
Compound_370	CC(=O)N(c1ccccc1)CC(=O)O	0.505	0.378	0.05	0.238	0.223	0.02	0.424	0.022	0.075	0.005	0.036
Compound_371	COC(=O)c1ccccc1OC(=O)C	0.399	0.145	0.704	0.592	0.105	0.008	0.127	0.044	0.855	0.048	0.208
Compound_372	Brc1ccc2c(c1)cccc2	0.996	0.567	0.951	0.589	0.563	0.578	0.995	0.882	0.868	1.0	0.918
Compound_373	Nc1ccc2c(c1)cccn2	0.744	0.896	0.918	0.643	0.072	0.392	0.011	0.659	0.969	0.981	0.892
Compound_374	Oc1ccc2c(c1)cccn2	0.675	0.79	0.823	0.565	0.5	0.517	0.083	0.471	0.937	0.991	0.976
Compound_375	Oc1cnc2c(c1)cccc2	0.718	0.785	0.93	0.586	0.225	0.428	0.111	0.792	0.758	0.996	0.966
Compound_376	[O-]c1ccc2c(c1)[nH+]ccc2	0.549	0.787	0.955	0.628	0.561	0.666	0.004	0.99	0.945	0.995	0.997
Compound_377	Nc1ccc2c(n1)cccc2	0.844	0.884	0.98	0.71	0.437	0.775	0.185	0.313	0.928	0.892	0.369
Compound_378	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.071	0.044	1.0	0.93	0.288	0.994	0.862
Compound_379	COc1ccc(c(c1)C(=O)CC)OC	0.568	0.216	0.632	0.642	0.149	0.235	0.663	0.227	0.18	0.357	0.668
Compound_380	COc1ccc(cc1S(=O)(=O)Cl)NC(=O)C	0.288	0.467	0.897	0.697	0.419	0.549	0.146	0.426	0.652	0.466	0.463
Compound_381	CCN(c1nc(nc(n1)Cl)N(CC)CC)CC	0.42	0.448	0.102	0.48	0.05	0.076	0.009	0.551	0.832	0.534	0.048
Compound_382	CC1(C)CCC=C1	0.915	0.228	0.308	0.639	0.313	0.013	0.963	0.901	0.921	0.963	0.761
Compound_383	COCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1C#N)N(=O)=O)CCOC	0.798	0.692	0.9	0.603	0.679	0.626	0.535	0.623	0.527	0.882	0.668
Compound_384	CCCCCCCCCCCCCCCCCc1[nH]c2c(n1)cccc2	0.343	0.502	0.993	0.561	0.468	0.81	0.709	0.895	0.533	0.769	0.33
Compound_385	Nc1ccccc1c1nc2c([nH]1)cccc2	0.577	0.807	0.98	0.736	0.698	0.822	0.71	0.662	0.608	0.836	0.832
Compound_386	CCn1c(C)nc2c1cccc2	0.296	0.635	0.759	0.521	0.35	0.553	0.136	0.585	0.726	0.804	0.403
Compound_387	CCCCNCc1ccccn1	0.073	0.264	0.02	0.32	0.031	0.153	0.0	0.258	0.564	0.376	0.037
Compound_388	OCCN(c1ccc(c(c1)C)N=O)CC	0.341	0.287	0.699	0.454	0.08	0.389	0.089	0.315	0.203	0.02	0.445
Compound_389	Oc1ccc(cc1C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C	0.846	0.074	0.51	0.629	0.602	0.987	0.227	0.422	0.7	0.979	0.224
Compound_390	N#CCN1CCOCC1	0.119	0.239	0.036	0.122	0.033	0.015	0.005	0.734	0.309	0.628	0.656
Compound_391	COCCCCC1CCCCC1	0.965	0.117	0.277	0.527	0.078	0.052	0.991	0.71	0.721	0.913	0.648
Compound_392	C1CNC2=NCCCN2C1	0.052	0.326	0.076	0.295	0.019	0.119	0.0	0.147	0.583	0.025	0.064
Compound_393	OC(=O)Cc1ccc(c(c1)Cl)Cl	0.058	0.102	0.54	0.341	0.295	0.098	0.999	0.428	0.437	0.644	0.127
Compound_394	CCCCCCCCCCCCOc1ccc(cc1)S(=O)(=O)Cl	0.944	0.406	0.608	0.748	0.277	0.507	0.762	0.898	0.547	0.962	0.494
Compound_395	N#CSC(C(=O)c1ccc(cc1)C)(Cl)Cl	0.828	0.242	0.685	0.666	0.577	0.869	0.97	0.986	0.412	0.981	0.926
Compound_396	NC1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3	0.47	0.578	0.566	0.212	0.283	0.665	0.499	0.284	0.399	0.07	0.233
Compound_397	CCCCCCCCCc1ccc(c(c1)C(=O)c1ccccc1)O	0.977	0.623	0.74	0.772	0.788	0.991	0.134	0.967	0.925	0.993	0.904
Compound_398	CCN(c1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O)CC	0.9	0.873	0.789	0.716	0.905	0.252	0.976	0.965	0.476	0.266	0.533
Compound_399	Nc1ccc(cc1)C(=O)c1ccc(cc1)N(C)C	0.903	0.679	0.951	0.655	0.171	0.95	0.827	0.578	0.942	0.767	0.899
Compound_400	N#N=Nc1ccc(c(c1)C(=O)O)Nc1ccc(cc1)OC	0.689	0.881	0.342	0.423	0.678	0.692	0.944	0.077	0.58	0.835	0.623
Compound_401	N#CCCCCCCCCCCC(=O)O	0.856	0.065	0.102	0.137	0.421	0.065	0.52	0.211	0.189	0.076	0.453
Compound_402	OCCN(c1ccc(c(c1)Cl)N=Nc1ccc(cc1Cl)N(=O)=O)CCO	0.927	0.469	0.625	0.66	0.753	0.784	0.508	0.807	0.498	0.763	0.725
Compound_403	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CCOCCC#N	0.932	0.576	0.74	0.631	0.863	0.718	0.917	0.991	0.527	0.882	0.892
Compound_404	CCOc1ccccc1NC(=O)C	0.293	0.402	0.721	0.515	0.124	0.049	0.074	0.086	0.259	0.06	0.228
Compound_405	CCCCCCCCOC(=O)Nc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.738	0.607	0.105	0.581	0.564	0.873	0.07	0.909	0.694	0.024	0.403
Compound_406	O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)N)N	0.078	0.244	0.011	0.168	0.006	0.161	0.0	0.053	0.453	0.017	0.163
Compound_407	O=Cc1cccc2c1c(ccc2)C(=O)O	0.408	0.449	0.161	0.376	0.164	0.61	0.999	0.558	0.698	0.239	0.87
Compound_408	Nc1ccc2c(c1)nc1c(c2)cccc1	0.952	0.907	0.989	0.768	0.956	0.898	0.958	0.941	0.864	0.982	0.769
Compound_409	NCC(C)(C)C	0.201	0.022	0.058	0.383	0.015	0.007	0.001	0.004	0.709	0.149	0.135
Compound_410	OC(=O)c1cc(C)c(cc1O)C	0.247	0.183	0.113	0.269	0.354	0.781	0.092	0.236	0.724	0.251	0.031
Compound_411	COc1cccc(c1)C(=O)N	0.31	0.256	0.628	0.428	0.023	0.435	0.166	0.001	0.318	0.022	0.032
Compound_412	COc1ccc2c(c1)cccc2C(=O)C	0.732	0.802	0.909	0.75	0.322	0.923	0.96	0.177	0.641	0.86	0.934
Compound_413	CC(=O)OC(c1ccccc1)OC(=O)C	0.505	0.111	0.657	0.552	0.035	0.226	0.982	0.876	0.749	0.066	0.243
Compound_414	Cc1c(Br)c(O)c(c(c1Br)Br)Br	0.914	0.111	0.668	0.671	0.702	0.65	0.967	0.986	0.361	0.995	0.816
Compound_415	OS(=O)(=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O	0.893	0.436	0.992	0.485	0.866	0.539	0.827	0.936	0.472	0.885	0.115
Compound_416	CCC(=O)NN	0.088	0.039	0.304	0.364	0.061	0.081	0.46	0.04	0.382	0.034	0.225
Compound_417	O=N(=O)c1ccc2c(c1)cccc2	0.998	0.648	0.989	0.59	0.52	0.551	0.999	0.997	0.875	1.0	0.967
Compound_418	O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C	0.878	0.958	0.013	0.63	0.892	0.893	0.016	0.906	0.084	0.988	0.358
Compound_419	OC(=O)Cc1ccc2c(c1)cccc2	0.05	0.294	0.438	0.355	0.143	0.158	0.997	0.229	0.495	0.303	0.317
Compound_420	CC(=O)Nc1ccc2c(c1)cccc2	0.864	0.849	0.916	0.615	0.168	0.67	0.987	0.908	0.889	0.994	0.925
Compound_421	CC(=C)COc1ccccc1	0.752	0.464	0.653	0.678	0.12	0.113	0.701	0.953	0.815	0.988	0.592
Compound_422	CC(CC(=O)OCCOc1ccccc1)C	0.369	0.206	0.946	0.747	0.337	0.031	0.582	0.917	0.644	0.988	0.059
Compound_423	Cc1ccc2c(c1)cc(cc2)C	0.942	0.549	0.958	0.627	0.109	0.095	0.968	0.986	0.973	0.998	0.918
Compound_424	Clc1cccc(c1)Nc1ccc2c3c1c(=O)c1ccccc1c3cc(=O)n2C	0.529	0.705	0.955	0.726	0.896	0.524	1.0	0.831	0.555	0.675	0.603
Compound_425	Nc1ccc(c(c1)C)N1C(=O)c2c(C1=O)cc(cc2)Cl	0.908	0.7	0.956	0.541	0.477	0.584	0.996	0.541	0.639	0.75	0.788
Compound_426	Nc1c2cccc3c2c(cc1S(=O)(=O)O)c(=O)n(c3=O)C	0.59	0.549	0.837	0.377	0.761	0.631	0.973	0.286	0.451	0.005	0.45
Compound_427	CCOC(=O)c1cccc(c1)N	0.268	0.227	0.984	0.671	0.079	0.32	0.955	0.016	0.239	0.042	0.527
Compound_428	O=C(c1ccccc1)OCc1ccccc1C(=O)Cl	0.816	0.364	0.894	0.686	0.514	0.258	0.997	0.949	0.745	0.778	0.977
Compound_429	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCC(C)C	0.224	0.368	0.792	0.562	0.459	0.636	0.896	0.81	0.141	0.922	0.267
Compound_430	OC(=O)COc1cc(Cl)ccc1Cl	0.294	0.113	0.292	0.513	0.506	0.157	0.825	0.032	0.346	0.903	0.337
Compound_431	ClC(=O)c1cccc(c1)S(=O)(=O)O	0.755	0.306	0.609	0.435	0.295	0.531	0.79	0.976	0.342	0.78	0.067
Compound_432	CC(CC(=O)c1ccccc1)C	0.875	0.092	0.646	0.495	0.032	0.154	0.783	0.305	0.618	0.869	0.294
Compound_433	Cc1cccc(c1)NC(=O)c1ccccc1	0.896	0.771	0.98	0.774	0.074	0.693	0.942	0.543	0.846	0.98	0.805
Compound_434	CCC(CC)(CC)S	0.773	0.125	0.121	0.505	0.084	0.065	0.967	0.192	0.89	1.0	0.646
Compound_435	Cc1ccc(cc1)NC(=O)c1ccccc1	0.903	0.771	0.989	0.784	0.17	0.951	0.993	0.505	0.881	0.98	0.805
Compound_436	CCCCCC(=O)N(C)C	0.567	0.059	0.203	0.507	0.009	0.063	0.022	0.195	0.548	0.249	0.417
Compound_437	C=CCOC(=O)c1ccccc1	0.739	0.274	0.955	0.726	0.059	0.252	0.997	0.894	0.367	0.944	0.591
Compound_438	O=C(c1ccccc1)/C=C/C(=O)O	0.68	0.216	0.592	0.421	0.185	0.486	0.991	0.393	0.878	0.234	0.358
Compound_439	COCC(=O)Nc1cc(ccc1N)Sc1ccccc1	0.444	0.585	0.891	0.441	0.464	0.557	0.1	0.205	0.486	0.441	0.608
Compound_440	C=CCOc1ccccn1	0.712	0.235	0.812	0.654	0.036	0.169	0.022	0.928	0.349	0.942	0.54
Compound_441	CCOc1ccccc1Br	0.874	0.178	0.88	0.666	0.557	0.602	0.969	0.647	0.544	0.997	0.888
Compound_442	CCOC(=O)C(c1ccc(cc1N(=O)=O)N(=O)=O)c1ccc(cc1N(=O)=O)N(=O)=O	0.462	0.715	0.858	0.543	0.676	0.478	0.992	0.29	0.476	0.965	0.877
Compound_443	O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3	0.678	0.601	0.738	0.582	0.841	0.669	0.939	0.784	0.93	0.846	0.484
Compound_444	O=Cc1sccc1C	0.804	0.475	0.471	0.475	0.113	0.616	0.998	0.151	0.652	0.976	0.569
Compound_445	COc1cc2c(cc1N)oc1c2cccc1	0.194	0.752	0.997	0.643	0.611	0.554	0.998	0.968	0.573	0.977	0.973
Compound_446	CCCCCCCCCCCCc1ccccc1N(=O)=O	0.872	0.265	0.462	0.563	0.434	0.463	0.998	0.991	0.691	1.0	0.902
Compound_447	Brc1ccccc1Br	0.982	0.08	0.964	0.576	0.2	0.613	0.999	0.959	0.879	1.0	0.442
Compound_448	Brc1ccccc1I	0.988	0.127	0.964	0.576	0.314	0.342	0.999	0.959	0.659	1.0	0.5
Compound_449	CN(C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C)C	0.075	0.127	0.11	0.402	0.206	0.219	0.0	0.531	0.478	0.943	0.54
Compound_450	Cc1ccc(c(c1)Br)N	0.872	0.176	0.979	0.62	0.581	0.399	0.997	0.958	0.928	0.985	0.165
Compound_451	O=C1c2ccccc2C(=O)c2c1c1noc(c1cc2)C	0.573	0.717	0.952	0.594	0.618	0.752	1.0	0.966	0.778	0.643	0.979
Compound_452	Oc1ccc(c(c1)Br)O	0.977	0.166	0.554	0.588	0.419	0.509	0.99	0.545	0.78	0.985	0.954
Compound_453	Cc1ccc(c(c1)C)Br	0.921	0.119	0.892	0.623	0.261	0.657	0.975	0.282	0.687	0.998	0.246
Compound_454	Brc1ccc(c(c1)C)C	0.962	0.119	0.833	0.646	0.553	0.561	0.981	0.835	0.528	0.998	0.246
Compound_455	Brc1ccc(c(c1)C)N	0.837	0.176	0.98	0.625	0.56	0.65	0.99	0.955	0.666	0.985	0.165
Compound_456	OCC(=C)c1ccccn1	0.195	0.364	0.382	0.491	0.035	0.323	0.012	0.9	0.611	0.03	0.854
Compound_457	CCCCCCCC/C(=C(/CCCCCCCCCCCC(=O)OCC)\I)/I	0.947	0.132	0.551	0.784	0.685	0.207	1.0	0.977	0.136	1.0	0.931
Compound_458	COC(=O)Cc1cscc1	0.637	0.311	0.427	0.526	0.124	0.268	0.999	0.051	0.615	0.192	0.515
Compound_459	CCCCNCCS	0.022	0.081	0.011	0.269	0.042	0.083	0.002	0.06	0.623	0.94	0.229
Compound_460	O=C1NC(=S)N(C1)C(=O)C	0.043	0.285	0.063	0.268	0.016	0.057	0.001	0.054	0.457	0.438	0.253
Compound_461	OCCN(CCCS(=O)(=O)O)CCO	0.017	0.106	0.032	0.078	0.079	0.192	0.018	0.082	0.399	0.174	0.408
Compound_462	CCCCC#CCCC#CCCCCCCCl	0.914	0.141	0.309	0.688	0.49	0.909	1.0	0.997	0.179	1.0	0.81
Compound_463	OCCNc1cc(C)c(c(n1)NCCCOCCOc1ccccc1)C#N	0.252	0.634	0.676	0.516	0.431	0.329	0.004	0.367	0.488	0.017	0.454
Compound_464	OC(=O)C(=Cc1ccccc1)C(=O)O	0.815	0.411	0.146	0.317	0.323	0.41	0.394	0.202	0.587	0.35	0.7
Compound_465	O=N(=O)c1ccc(c(c1)N(=O)=O)Br	0.999	0.327	0.931	0.66	0.6	0.651	0.999	0.986	0.717	0.999	0.841
Compound_466	COc1ccc(cc1OCc1ccccc1)C(=O)O	0.304	0.466	0.167	0.301	0.812	0.39	0.927	0.096	0.229	0.448	0.547
Compound_467	CCOc1cc(ccc1[N+]#N)N(CC)CC	0.213	0.567	0.85	0.618	0.194	0.232	0.01	0.68	0.567	0.898	0.688
Compound_468	CCCSc1c(Cl)c(Cl)nc(c1Cl)NN	0.203	0.419	0.894	0.578	0.417	0.672	0.659	0.879	0.814	0.061	0.264
Compound_469	CCCOc1cc(OCCC)c(c(c1)OCCC)C=O	0.425	0.313	0.47	0.671	0.522	0.521	0.966	0.822	0.764	0.862	0.652
Compound_470	CCCOc1cc(OCCC)cc(c1C=Nc1cc(ccc1O)N(=O)=O)OCCC	0.623	0.653	0.708	0.739	0.894	0.793	0.396	0.901	0.571	0.941	0.891
Compound_471	Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C(=O)O	0.513	0.6	0.499	0.338	0.833	0.454	0.999	0.914	0.37	0.342	0.944
Compound_472	Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1cccc(c1)C(=O)O	0.426	0.6	0.499	0.338	0.891	0.283	0.996	0.914	0.366	0.342	0.944
Compound_473	Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C1(CCCCC1)c1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C	0.938	0.557	0.739	0.567	0.992	0.988	0.973	0.87	0.578	0.921	0.746
Compound_474	Clc1cc(N(=O)=O)c(cc1O)Cl	0.925	0.145	0.561	0.636	0.777	0.533	0.972	0.996	0.689	0.988	0.972
Compound_475	O=N(=O)c1ccc(c(c1)Br)O	0.983	0.14	0.632	0.637	0.629	0.652	0.997	0.996	0.644	0.991	0.933
Compound_476	N#CNC(=NC)SC	0.21	0.179	0.586	0.435	0.127	0.03	0.037	0.441	0.491	0.814	0.645
Compound_477	C=CC(C[C@@H](C(=O)O)N)(O)O	0.018	0.116	0.017	0.176	0.182	0.025	0.025	0.784	0.057	0.001	0.18
Compound_478	OCCN(c1ccc(c(c1)C)N=Nc1ccc(c(c1)Cl)C#N)CCO	0.738	0.481	0.716	0.626	0.908	0.656	0.818	0.544	0.549	0.192	0.797
Compound_479	CC(OC1=CC(=O)CCC1)C	0.756	0.353	0.138	0.553	0.181	0.216	0.97	0.859	0.544	0.991	0.645
Compound_480	CC(=O)Nc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.688	0.344	0.846	0.292	0.465	0.613	0.145	0.361	0.413	0.018	0.308
Compound_481	CC(=O)Oc1cc(ccc1OC(=O)C)C(=O)[O-]	0.539	0.123	0.707	0.323	0.482	0.054	0.86	0.537	0.23	0.478	0.707
Compound_482	OC(=O)CSC(CC(C)(C)C)(C)C	0.61	0.078	0.011	0.213	0.524	0.05	0.963	0.408	0.459	0.192	0.456
Compound_483	Oc1cccc(c1)S(=O)(=O)O	0.814	0.313	0.814	0.478	0.514	0.531	0.636	0.035	0.25	0.323	0.087
Compound_484	OCCN(c1ccc(c(c1)NC(=O)C)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(CC)CC)CCO	0.451	0.438	0.028	0.462	0.683	0.654	0.391	0.295	0.373	0.412	0.353
Compound_485	CC1=Cc2c3c1cccc3ccc2	0.881	0.69	0.412	0.5	0.29	0.136	0.882	0.315	0.961	0.999	0.969
Compound_486	COc1cc(c(cc1N)Cl)c1cc(OC)c(cc1Cl)N	0.766	0.637	0.995	0.731	0.657	0.526	0.993	0.966	0.919	0.936	0.957
Compound_487	OC(=O)c1cc(N)c(cc1Cl)S(=O)(=O)O	0.179	0.295	0.968	0.407	0.736	0.639	0.162	0.175	0.314	0.21	0.251
Compound_488	Nc1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.708	0.758	0.997	0.569	0.632	0.82	0.994	0.951	0.489	0.126	0.326
Compound_489	Nc1ccc(cc1S(=O)(=O)O)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.652	0.683	0.999	0.544	0.601	0.892	0.964	0.947	0.487	0.168	0.298
Compound_490	CC1=NN(C(=O)C1)c1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.659	0.609	0.972	0.553	0.621	0.801	0.966	0.615	0.408	0.027	0.315
Compound_491	CCN(C(=O)c1ccccc1)c1ccc(c(c1)C)N	0.514	0.61	0.655	0.459	0.052	0.722	0.879	0.908	0.695	0.354	0.509
Compound_492	CCn1nc(Br)c(=O)c2c1cc1OCOc1c2	0.62	0.68	0.889	0.505	0.303	0.662	0.014	0.522	0.408	0.034	0.199
Compound_493	OCCN(C(=O)c1ccccc1)CCO	0.042	0.233	0.242	0.5	0.003	0.553	0.2	0.024	0.186	0.005	0.087
Compound_494	Cc1cccc(c1)C(=O)C	0.778	0.133	0.82	0.553	0.02	0.192	0.703	0.548	0.87	0.971	0.389
Compound_495	Brc1cccc(c1)C(=O)O	0.786	0.083	0.306	0.442	0.565	0.249	0.992	0.143	0.485	0.255	0.337
Compound_496	Brc1cccc(c1)N(=O)=O	1.0	0.12	0.867	0.691	0.313	0.65	1.0	0.971	0.829	0.998	0.805
Compound_497	O=C(Nc1ccc(c(c1)S(=O)(=O)O)N)Nc1ccc(c(c1)S(=O)(=O)O)N	0.619	0.383	0.97	0.556	0.675	0.652	0.036	0.12	0.359	0.002	0.234
Compound_498	Sc1ccc(c(c1)Cl)Cl	0.931	0.251	0.909	0.625	0.66	0.677	0.996	0.813	0.797	1.0	0.483
Compound_499	Clc1ccc(c(c1)S)Cl	0.924	0.251	0.354	0.512	0.68	0.702	0.995	0.704	0.956	1.0	0.483
Compound_500	O=C1CSc2c1c(C)c(Cl)cc2Cl	0.769	0.465	0.871	0.737	0.66	0.614	0.994	0.981	0.395	0.981	0.76
Compound_501	OCCSCCCCCCCCSCCO	0.736	0.098	0.07	0.559	0.593	0.377	0.96	0.71	0.354	0.396	0.75
Compound_502	[S-]c1ccc(c(c1)[S-])Cl	0.918	0.288	0.925	0.604	0.39	0.357	0.997	0.912	0.927	0.999	0.735
Compound_503	CS(=O)(=O)Oc1c2cccc(c2ccc1S(=O)(=O)Cl)N(S(=O)(=O)C)S(=O)(=O)C	0.663	0.593	0.937	0.647	0.626	0.684	0.784	0.615	0.418	0.968	0.591
Compound_504	Oc1c2cccc(c2ccc1S(=O)(=O)O)N	0.456	0.372	0.973	0.558	0.571	0.612	0.416	0.896	0.49	0.132	0.753
Compound_505	CC(=O)Nc1cccc2c1ccc(c2OC(=O)C)S(=O)(=O)Cl	0.429	0.591	0.969	0.716	0.478	0.603	0.806	0.861	0.651	0.699	0.484
Compound_506	C=CC(=O)OCc1c(Cl)c(Cl)c(c(c1Cl)Cl)COC(=O)C=C	0.897	0.305	0.712	0.671	0.828	0.809	0.953	0.997	0.866	0.999	0.5
Compound_507	CC(=C)C(=O)OCc1c(Cl)c(COC(=O)C(=C)C)c(c(c1Cl)Cl)Cl	0.887	0.49	0.301	0.625	0.869	0.698	0.952	0.988	0.676	0.999	0.698
Compound_508	O=C(C(=C)C)OCc1c(Cl)c(Cl)c(c(c1Cl)Cl)COC(=O)C(=C)C	0.879	0.465	0.285	0.625	0.783	0.733	0.981	0.988	0.808	0.997	0.648
Compound_509	CC(N(C#N)N)C	0.247	0.124	0.276	0.501	0.059	0.109	0.003	0.823	0.664	0.645	0.515
Compound_510	CC(=O)OCCS	0.678	0.066	0.073	0.593	0.108	0.107	0.983	0.43	0.934	0.72	0.75
Compound_511	CCOC(=O)/C(=C/CC)/C	0.938	0.086	0.63	0.72	0.394	0.077	0.997	0.996	0.722	0.993	0.987
Compound_512	O=C(c1cccc(c1)N1C(=O)C=CC1=O)ON1C(=O)CCC1=O	0.352	0.514	0.525	0.628	0.188	0.379	0.404	0.254	0.45	0.532	0.67
Compound_513	ClN1C(=O)OCC1(C)C	0.242	0.473	0.406	0.705	0.029	0.036	0.932	0.993	0.321	0.474	0.536
Compound_514	OC(=O)c1ccc(c(c1)O)C	0.341	0.152	0.234	0.416	0.295	0.288	0.125	0.457	0.521	0.48	0.065
Compound_515	N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1	0.56	0.318	0.069	0.541	0.528	0.443	0.704	0.917	0.385	0.162	0.5
Compound_516	C=Cc1cccc(c1)N(=O)=O	0.988	0.247	0.708	0.647	0.151	0.277	1.0	0.989	0.77	0.999	0.878
Compound_517	CC(CC/C(=N/NC(C)(C)C)/C)C	0.384	0.078	0.905	0.457	0.066	0.152	0.08	0.066	0.277	0.105	0.348
Compound_518	CCCC(CCC(=O)C)C	0.976	0.028	0.21	0.455	0.039	0.015	0.969	0.051	0.511	1.0	0.911
Compound_519	CC(c1ccc(cc1)Br)C	0.906	0.143	0.645	0.597	0.166	0.559	0.97	0.305	0.546	0.991	0.167
Compound_520	COc1ccc(cc1)C(=O)CC(=O)Nc1cc(ccc1OC)C(=O)O	0.171	0.724	0.389	0.414	0.647	0.68	0.742	0.197	0.441	0.26	0.086
Compound_521	CCN(c1ccc(cc1)[N+]#N)Cc1ccccc1	0.457	0.804	0.771	0.546	0.211	0.939	0.119	0.426	0.799	0.989	0.807
Compound_522	CCOP(n1ncnc1)OCC	0.295	0.405	0.567	0.623	0.126	0.265	0.052	0.049	0.448	0.827	0.705
Compound_523	ClC(=O)c1ccc(cc1)Br	0.982	0.133	0.742	0.698	0.158	0.601	0.999	0.987	0.606	0.999	0.735
Compound_524	CN(c1ccc(cc1)Br)C	0.985	0.381	0.909	0.592	0.273	0.652	0.976	0.87	0.703	0.94	0.252
Compound_525	Brc1ccc(cc1)N(=O)=O	1.0	0.12	0.87	0.677	0.313	0.651	1.0	0.965	0.554	0.998	0.805
Compound_526	CC(c1cc(Br)c(cc1Br)Br)C	0.873	0.115	0.869	0.711	0.599	0.555	0.976	0.98	0.551	0.996	0.273
Compound_527	Brc1cc(C(=C)C)c(cc1Br)Br	0.951	0.494	0.875	0.708	0.599	0.552	0.997	0.995	0.614	0.999	0.727
Compound_528	COCc1ccc(o1)N(=O)=O	0.127	0.383	0.618	0.417	0.268	0.475	0.915	0.991	0.735	0.933	0.242
Compound_529	CC(=O)c1ccc(cc1)C(=O)O	0.59	0.121	0.386	0.329	0.115	0.29	0.929	0.455	0.242	0.037	0.08
Compound_530	O=CCCC1OCC(CO1)(C)C	0.656	0.169	0.208	0.498	0.055	0.415	0.974	0.891	0.563	0.648	0.206
Compound_531	OCc1ccccn1	0.087	0.179	0.09	0.469	0.018	0.085	0.024	0.886	0.649	0.043	0.531
Compound_532	ClCC(OC(=O)N)CCl	0.505	0.118	0.046	0.368	0.079	0.066	0.839	0.702	0.365	0.235	0.701
Compound_533	CCc1cccc(c1)N	0.708	0.223	0.902	0.594	0.075	0.161	0.99	0.763	0.809	0.904	0.31
Compound_534	OCc1cccc(c1)C	0.366	0.092	0.854	0.528	0.027	0.105	0.625	0.441	0.669	0.192	0.268
Compound_535	CCOC(=O)c1cc(O)c(cc1O)C(=O)OCC	0.653	0.242	0.941	0.6	0.351	0.507	0.118	0.527	0.367	0.338	0.446
Compound_536	O=Cc1cccc(c1)Cl	0.869	0.138	0.531	0.629	0.103	0.224	0.999	0.577	0.574	0.997	0.523
Compound_537	BrC=C(Cl)Cl	0.939	0.408	0.433	0.518	0.277	0.241	0.95	0.991	0.423	1.0	0.921
Compound_538	N#Cc1ccc(c2c1cccc2)N	0.954	0.826	0.983	0.68	0.761	0.309	0.998	0.989	0.85	0.999	0.99
Compound_539	CCc1ccc(cc1)c1ccc(cc1)C#N	0.95	0.576	0.758	0.741	0.652	0.117	0.976	0.805	0.674	0.903	0.953
Compound_540	CCCc1ccc(cc1)c1ccc(cc1)C#N	0.928	0.546	0.423	0.729	0.721	0.156	0.993	0.753	0.672	0.85	0.928
Compound_541	COc1ccc(cc1)c1ccc(cc1)C#N	0.945	0.68	0.861	0.857	0.75	0.613	0.951	0.538	0.682	0.791	0.896
Compound_542	CCOc1ccc(cc1)c1ccc(cc1)C#N	0.879	0.75	0.878	0.833	0.832	0.667	0.941	0.935	0.57	0.639	0.951
Compound_543	CC(=O)Oc1ccc2c3c1OC1C43CCN(C(C2)C4CCC1O)C	0.57	0.792	0.009	0.145	0.291	0.153	0.048	0.076	0.043	0.059	0.521
Compound_544	COC(=O)c1oc2c(c1CBr)cccc2	0.208	0.382	0.89	0.529	0.091	0.383	0.832	0.903	0.686	0.883	0.875
Compound_545	O=C(c1ccccc1)Oc1ccccc1O	0.846	0.538	0.532	0.718	0.748	0.073	0.987	0.058	0.613	0.628	0.616
Compound_546	CCC1(CCNCC1)c1ccccc1	0.067	0.339	0.054	0.288	0.01	0.058	-0.0	0.004	0.454	0.104	0.053
Compound_547	O=C(c1ccccc1)Oc1cc(ccc1OC(=O)c1ccccc1)Cc1nccc2c1cc(OC(=O)c1ccccc1)c(c2)OC(=O)c1ccccc1	0.253	0.538	0.836	0.514	0.888	0.867	0.481	0.464	0.211	0.098	0.933
Compound_548	ClN1C(=O)N(C(C1(C)C)(C)C)Cl	0.275	0.471	0.53	0.654	0.037	0.054	0.203	0.997	0.75	0.826	0.543
Compound_549	CCOC(=O)[C@H](Cc1ccc(cc1)N(=O)=O)N	0.61	0.295	0.625	0.499	0.192	0.08	0.091	0.169	0.317	0.653	0.306
Compound_550	COc1cccc(c1)NC(=O)C	0.366	0.354	0.837	0.598	0.191	0.119	0.591	0.074	0.443	0.064	0.179
Compound_551	Clc1ccc(c(c1)C)N1CCNCC1	0.064	0.428	0.038	0.321	0.143	0.207	0.003	0.498	0.511	0.007	0.034
Compound_552	OC(=O)COc1ccc(c(c1)Cl)Cl	0.222	0.113	0.481	0.394	0.673	0.493	0.666	0.537	0.375	0.903	0.337
Compound_553	ClCCOP(=O)(OCCP(=O)(OCCCl)OCCCl)CCCl	0.709	0.308	0.21	0.657	0.692	0.426	0.87	0.987	0.932	0.962	0.8
Compound_554	BrCc1c(CBr)c(CBr)c(c(c1CBr)CBr)Br	0.846	0.149	0.655	0.633	0.605	0.646	0.988	0.981	0.603	1.0	0.541
Compound_555	OC(=O)COc1cccc(c1)Cl	0.219	0.082	0.313	0.398	0.46	0.078	0.825	0.046	0.187	0.22	0.163
Compound_556	CC(=O)NCc1ccccc1	0.084	0.158	0.428	0.328	-0.0	0.072	0.02	0.065	0.596	0.045	0.079
Compound_557	O=C(C(C)(C)C)NC(=O)N	0.105	0.096	0.025	0.175	0.032	0.03	0.022	0.03	0.402	0.031	0.238
Compound_558	BrCCCOc1ccccc1	0.618	0.164	0.658	0.693	0.39	0.447	0.99	0.806	0.725	0.981	0.917
Compound_559	Clc1cc(ccc1NC(=O)C1=Cc2ccccc2C(=NNc2ccc(cc2Cl)N(=O)=O)C1=O)NC(=O)C1=Cc2ccccc2C(=NNc2ccc(cc2Cl)N(=O)=O)C1=O	0.704	0.652	0.99	0.747	0.894	0.743	0.981	0.963	0.418	0.997	0.922
Compound_560	ONC(=O)/C=C/C(=C/[C@H](C(=O)c1ccc(cc1)N(C)C)C)/C	0.802	0.599	0.99	0.5	0.166	0.932	0.446	0.969	0.412	0.845	0.489
Compound_561	[O-]C(=O)C1(CCCCC1)c1ccc(cc1)Cl	0.56	0.343	0.484	0.506	0.652	0.451	0.989	0.432	0.088	0.957	0.815
Compound_562	C=CCOC(=O)C(C(F)(F)F)(F)F	0.969	0.054	0.817	0.764	0.837	0.13	0.999	0.997	0.231	0.995	0.956
Compound_563	CCOc1ccc(cc1)Br	0.899	0.153	0.861	0.678	0.599	0.603	0.969	0.551	0.455	0.992	0.74
Compound_564	O=C(C(C)(C)C)Cn1ncnc1	0.7	0.442	0.501	0.642	0.026	0.258	0.013	0.067	0.372	0.007	0.43
Compound_565	CNCCc1ccccc1	0.031	0.174	0.086	0.26	0.003	0.056	0.002	0.009	0.424	0.008	0.008
Compound_566	C=CCNc1ccccc1	0.478	0.297	0.94	0.614	0.103	0.107	0.026	0.732	0.336	0.551	0.685
Compound_567	Cn1[nH]c(=O)c(=O)[nH]c1=S	0.288	0.265	0.047	0.304	0.043	0.125	0.079	0.014	0.588	0.334	0.25
Compound_568	COC(=O)C1(C)CCC(=CC1)C	0.838	0.205	0.715	0.596	0.208	0.049	0.849	0.995	0.334	0.998	0.743
Compound_569	ClCc1ccc(cc1)Br	0.963	0.138	0.766	0.673	0.192	0.598	0.999	0.956	0.668	0.997	0.377
Compound_570	NNc1ccc(cc1)Br	0.888	0.348	0.851	0.631	0.382	0.652	0.99	0.676	0.511	0.767	0.29
Compound_571	OCc1ccc(cc1)CO	0.487	0.131	0.624	0.518	0.076	0.209	0.978	0.572	0.643	0.06	0.623
Compound_572	CCCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.973	0.63	0.572	0.799	0.898	0.772	0.955	0.958	0.644	0.95	0.975
Compound_573	CCCCn1cccc1	0.708	0.427	0.185	0.355	0.11	0.233	0.184	0.389	0.938	0.447	0.364
Compound_574	COCCCn1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)CCCOC	0.201	0.67	0.754	0.577	0.521	0.888	0.905	0.513	0.435	0.007	0.507
Compound_575	N#CCCOCC(C)C	0.859	0.113	0.045	0.516	0.099	0.058	0.918	0.49	0.551	0.633	0.881
Compound_576	CCOC(=O)NO	0.448	0.117	0.932	0.355	0.058	0.082	0.078	0.142	0.094	0.216	0.219
Compound_577	CCCCCCCCCCCCCCCOCCCN	0.356	0.127	0.029	0.421	0.037	0.202	0.461	0.025	0.511	0.95	0.263
Compound_578	CCCC(CCC)O	0.861	0.04	0.054	0.544	0.039	0.031	0.787	0.295	0.511	0.984	0.545
Compound_579	CCOP(OCC)Cl	0.833	0.347	0.741	0.656	0.057	0.011	0.991	0.978	0.487	0.999	0.688
Compound_580	CCCCC(=O)CCC	0.977	0.019	0.315	0.548	0.059	0.024	0.993	0.667	0.543	1.0	0.929
Compound_581	CCCCc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.575	0.494	0.703	0.456	0.734	0.644	0.981	0.856	0.423	0.141	0.418
Compound_582	CCC(=O)CCCc1ccccc1	0.869	0.133	0.45	0.521	0.033	0.049	0.86	0.319	0.181	0.999	0.8
Compound_583	CCc1cc(ccc1N1C(=O)C=CC1=O)Cc1ccc(c(c1)CC)N1C(=O)C=CC1=O	0.684	0.692	0.662	0.599	0.415	0.752	0.906	0.68	0.883	0.991	0.833
Compound_584	CCc1cc(ccc1N1C(=O)C=CC1=O)Cc1ccc(cc1)N1C(=O)C=CC1=O	0.684	0.693	0.662	0.563	0.415	0.752	0.906	0.704	0.877	0.992	0.837
Compound_585	OCCOc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.551	0.71	0.966	0.695	0.965	0.826	0.87	0.977	0.274	0.371	0.948
Compound_586	Brc1ccc(cc1)I	0.989	0.19	0.821	0.595	0.314	0.342	0.999	0.473	0.602	0.998	0.365
Compound_587	CC1CCC(CC1)C	0.969	0.099	0.273	0.444	0.101	0.041	0.989	0.57	0.784	0.998	0.174
Compound_588	CCNS(=O)(=O)c1cc(Cl)c(cc1Cl)N	0.079	0.318	0.166	0.229	0.649	0.655	0.006	0.28	0.262	0.074	0.198
Compound_589	Cc1ccc(cc1NC(=O)C)Cl	0.68	0.439	0.845	0.576	0.415	0.318	0.997	0.281	0.77	0.957	0.399
Compound_590	COC(=O)c1ccc(cc1N)Cl	0.522	0.326	0.904	0.46	0.569	0.384	0.978	0.246	0.749	0.881	0.377
Compound_591	COc1ccc(cc1)c1cc(O)ccc1O	0.948	0.737	0.898	0.828	0.777	0.565	0.796	0.959	0.768	0.34	0.807
Compound_592	OCCNC(=O)c1c(O)cccc1O	0.082	0.468	0.252	0.405	0.027	0.211	0.044	0.05	0.166	0.019	0.054
Compound_593	C/C=C/Br	0.934	0.109	0.625	0.644	0.29	0.017	0.997	0.993	0.964	1.0	0.919
Compound_594	NC(=Nc1ccc(cc1)N(=O)=O)N	0.788	0.187	0.736	0.55	0.104	0.75	0.201	0.941	0.414	0.887	0.638
Compound_595	OCCNC(=O)c1c(I)c(NC(=O)CN)c(c(c1I)C(=O)O)I	0.039	0.576	0.006	0.197	0.084	0.223	0.002	0.005	0.235	0.014	0.305
Compound_596	c1cnc(cn1)CSCc1ccco1	0.203	0.619	0.352	0.418	0.177	0.558	0.027	0.419	0.431	0.075	0.935
Compound_597	CCC1(C(=O)NCNC1=O)c1ccc(cc1)C	0.043	0.474	0.182	0.243	0.033	0.13	0.0	0.058	0.394	0.006	0.21
Compound_598	CC1=NN(C(=O)C1)CCOc1ccc2c(c1)cccc2	0.127	0.709	0.951	0.674	0.215	0.732	0.347	0.831	0.405	0.571	0.24
Compound_599	S=C=NC(C)(C)C	0.57	0.053	0.106	0.507	0.013	0.167	0.759	0.628	0.844	0.966	0.914
Compound_600	CCC(C(=O)O)(CO)CC	0.525	0.08	0.014	0.162	0.084	0.016	0.906	0.243	0.137	0.045	0.321
Compound_601	CC(=O)CC(C)(C)C	0.897	0.044	0.236	0.477	0.024	0.007	0.793	0.36	0.654	0.976	0.768
Compound_602	CCOc1ccc(cc1)Nc1ccc(cc1)C(=C1C=CC(=[N+](CCO)CCO)C=C1C)c1ccc(cc1C)N(CCO)CCO	0.729	0.528	0.7	0.668	0.979	0.951	0.615	0.952	0.385	0.686	0.761
Compound_603	NN1CCCCCC1	0.222	0.172	0.227	0.514	0.143	0.345	0.02	0.836	0.576	0.287	0.145
Compound_604	CC1(C)CCCCC1	0.969	0.112	0.329	0.551	0.159	0.065	0.968	0.97	0.761	0.99	0.337
Compound_605	OCC1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.037	0.459	0.137	0.095	0.063	0.815	0.003	0.011	0.192	0.008	0.107
Compound_606	O=N(=O)c1ccccc1N1CC[NH2+]CC1	0.301	0.337	0.33	0.439	0.431	0.069	0.001	0.969	0.408	0.007	0.4
Compound_607	ClC(=O)C1CCN(CC1)C(=O)C	0.434	0.28	0.289	0.663	0.02	0.138	0.202	0.995	0.46	0.812	0.408
Compound_608	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC	0.902	0.003	0.551	0.723	0.096	0.093	0.999	0.592	0.068	0.998	0.912
Compound_609	CC(=O)Oc1ccc(cc1)c1ccc(cc1F)F	0.828	0.487	0.864	0.799	0.875	0.315	0.993	0.892	0.731	0.816	0.236
Compound_610	OC(=O)CCBr	0.473	0.044	0.081	0.433	0.227	0.029	0.962	0.957	0.29	0.062	0.618
Compound_611	CCOC(=O)c1cnc(nc1Cl)SC	0.314	0.548	0.991	0.543	0.162	0.332	0.785	0.067	0.431	0.197	0.474
Compound_612	CC#CC(=O)O	0.667	0.164	0.041	0.183	0.06	0.155	0.979	0.104	0.561	0.215	0.476
Compound_613	CNc1c(cccc1N(=O)=O)N(=O)=O	0.978	0.248	0.974	0.504	0.442	0.041	0.328	0.993	0.669	0.992	0.877
Compound_614	C1=CCC2=C(C1)CC1=C(C2)CC=CC1	0.977	0.53	0.56	0.62	0.729	0.788	0.988	0.889	0.942	1.0	0.773
Compound_615	CC(=O)NC(=O)N	0.101	0.102	0.021	0.157	0.027	0.023	0.02	0.02	0.775	0.071	0.224
Compound_616	ClCC1CC1	0.945	0.122	0.277	0.584	0.262	0.087	0.99	0.863	0.872	0.999	0.978
Compound_617	Cc1cccc(c1)Br	0.957	0.139	0.873	0.656	0.538	0.198	0.996	0.936	0.812	0.998	0.147
Compound_618	O=N(=O)c1cccc(c1)c1nnc2c(n1)C(C)(C)OC2(C)C	0.48	0.747	0.974	0.772	0.364	0.687	0.005	0.994	0.621	0.825	0.908
Compound_619	Brc1cccc(c1)I	0.985	0.19	0.84	0.607	0.314	0.342	0.999	0.765	0.714	0.998	0.365
Compound_620	Nc1cccc(c1)Br	0.945	0.192	0.946	0.64	0.229	0.649	0.994	0.986	0.934	0.984	0.164
Compound_621	Oc1cccc(c1)Br	0.971	0.153	0.738	0.61	0.556	0.142	0.991	0.167	0.565	0.875	0.777
Compound_622	CCNCCCC(=O)C	0.033	0.105	0.028	0.336	0.004	0.004	0.001	0.006	0.431	0.911	0.201
Compound_623	CCOc1cccc(c1)NC(=O)C	0.244	0.331	0.693	0.566	0.307	0.129	0.398	0.101	0.269	0.046	0.347
Compound_624	OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O	0.782	0.16	0.002	0.28	0.666	0.346	0.051	0.01	0.141	0.111	0.845
Compound_625	CC1=CCCCC1	0.969	0.252	0.811	0.545	0.082	0.013	0.969	0.886	0.932	0.998	0.605
Compound_626	Oc1cccc(c1)NS(=O)(=O)c1ccccc1	0.212	0.17	0.288	0.4	0.628	0.531	0.641	0.279	0.254	0.04	0.292
Compound_627	Ic1ccccc1	0.965	0.209	0.84	0.59	0.115	0.097	0.999	0.622	0.738	0.997	0.179
Compound_628	O=C(Nc1c(C)cccc1C)CN(CC(=O)O)CC(=O)O	0.034	0.258	0.024	0.124	0.056	0.004	0.002	0.005	0.478	0.007	0.064
Compound_629	CCCCNC(=O)OCC	0.033	0.119	0.613	0.349	0.017	0.056	0.003	0.114	0.351	0.336	0.176
Compound_630	N#CSc1cc(C(=O)OC)c(cc1N)OC	0.091	0.327	0.99	0.567	0.57	0.416	0.333	0.185	0.499	0.189	0.663
Compound_631	CCCCCCCCCCCCN1CCCCC1	0.924	0.305	0.054	0.105	0.032	0.747	0.932	0.775	0.845	0.478	0.056
Compound_632	OC(=O)CCCCCNC(=O)C(=C)C	0.059	0.185	0.025	0.117	0.028	0.01	0.001	0.581	0.32	0.035	0.5
Compound_633	O=C(Nc1cc(N)ccc1Cl)CC(=O)C(C)(C)C	0.57	0.506	0.754	0.506	0.331	0.533	0.481	0.104	0.42	0.728	0.343
Compound_634	Clc1ccc(c(c1)NC(=O)c1cc2ccccc2cc1O)Cl	0.834	0.716	0.99	0.804	0.895	0.898	0.978	0.993	0.539	0.99	0.995
Compound_635	C=CCC=C	0.832	0.094	0.273	0.637	0.217	0.008	0.996	0.977	0.351	0.999	0.871
Compound_636	CC(CCC(C)C)C	0.949	0.078	0.788	0.49	0.07	0.017	0.963	0.606	0.265	0.99	0.667
Compound_637	BrCCc1ccc(cc1Br)Br	0.899	0.122	0.748	0.71	0.261	0.649	0.999	0.817	0.487	0.998	0.514
Compound_638	CCCCCCCCCc1nc(N)nc(n1)N	0.642	0.36	0.688	0.518	0.114	0.388	0.022	0.502	0.892	0.584	0.261
Compound_639	O=C(Oc1c(Cl)cc(cc1Cl)Cl)CC(=O)C	0.634	0.167	0.49	0.673	0.218	0.214	0.99	0.663	0.453	0.603	0.121
Compound_640	N#Cc1cc(Cl)ccc1N	0.835	0.277	0.937	0.622	0.626	0.228	0.998	0.91	0.903	0.985	0.749
Compound_641	CCCCCCCCCCCCN1CCCCCC1=O	0.902	0.343	0.294	0.524	0.094	0.499	0.985	0.092	0.604	0.965	0.523
Compound_642	O=N(=O)c1cc(N)c(c(c1)N)C	0.828	0.18	0.953	0.514	0.087	0.082	0.968	0.96	0.86	0.914	0.847
Compound_643	O=C(c1ccc(cc1)c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.765	0.764	0.988	0.776	0.928	0.903	0.967	0.955	0.493	0.691	0.944
Compound_644	CC/C=C/CC	0.889	0.1	0.212	0.582	0.138	0.004	0.995	0.805	0.934	0.999	0.848
Compound_645	C=CCCC#N	0.937	0.204	0.183	0.601	0.465	0.024	0.993	0.99	0.444	0.949	0.876
Compound_646	BrCCOCC	0.865	0.087	0.767	0.614	0.078	0.043	0.978	0.932	0.384	0.999	0.944
Compound_647	C=CC(=O)OCCOCCOCCOCCOCCOC(=O)C=C	0.979	0.135	0.472	0.741	0.946	0.952	1.0	0.998	0.976	0.999	0.948
Compound_648	COC(c1ccc2c(c1)OCO2)OC	0.602	0.349	0.975	0.568	0.186	0.277	0.974	0.377	0.437	0.988	0.876
Compound_649	CC(=O)OCN=N(=O)C	0.601	0.078	0.018	0.465	0.044	0.039	0.118	0.498	0.876	0.272	0.441
Compound_650	O=C1C=C(C(=O)O1)Br	0.947	0.319	0.664	0.733	0.755	0.298	0.994	1.0	0.982	0.972	0.885
Compound_651	CCCC/C=C/C	0.905	0.058	0.331	0.601	0.141	0.005	0.995	0.952	0.973	0.998	0.834
Compound_652	C1CCCCOC1	0.896	0.132	0.179	0.559	0.13	0.143	0.991	0.818	0.606	0.999	0.782
Compound_653	SCc1ccc(cc1Cl)Cl	0.862	0.141	0.714	0.68	0.536	0.403	0.995	0.668	0.465	0.992	0.531
Compound_654	CCCCCCCC(=O)F	0.983	0.026	0.286	0.72	0.056	0.014	0.999	0.999	0.67	1.0	0.928
Compound_655	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)OC	0.758	0.565	0.824	0.701	0.241	0.731	0.78	0.738	0.382	0.217	0.153
Compound_656	CC(C#CC#CC(O)(C)C)(O)C	0.632	0.24	0.149	0.515	0.097	0.818	0.946	0.213	0.548	0.68	0.765
Compound_657	Nc1cc(Cl)c(c(c1)Cl)O	0.698	0.495	0.826	0.542	0.691	0.311	0.988	0.977	0.93	0.839	0.992
Compound_658	O=c1ccc2c([nH]1)cccc2	0.562	0.672	0.888	0.47	0.5	0.426	0.938	0.291	0.935	0.75	0.715
Compound_659	Cc1ccccc1P(c1ccccc1)c1ccccc1	0.533	0.36	0.736	0.551	0.923	0.507	0.999	0.847	0.822	0.998	0.824
Compound_660	C[NH+](CCN(c1ccccn1)Cc1ccc(cc1)Cl)C	0.024	0.438	0.015	0.317	0.068	0.625	0.005	0.096	0.357	0.015	0.057
Compound_661	Cc1cccc(n1)C(=S)N	0.312	0.213	0.512	0.51	0.097	0.521	0.583	0.774	0.796	0.608	0.244
Compound_662	NNC(=O)c1ccc(cc1)Br	0.745	0.262	0.935	0.408	0.309	0.647	0.887	0.247	0.505	0.226	0.195
Compound_663	COC(=O)c1sccc1S(=O)(=O)N	0.24	0.361	0.005	0.202	0.109	0.633	0.727	0.017	0.491	0.019	0.183
Compound_664	COC(=O)c1cc(I)ccc1C(=O)OC	0.903	0.158	0.865	0.592	0.152	0.11	0.994	0.014	0.61	0.502	0.307
Compound_665	CCC(C#N)(CC=C)CC	0.938	0.154	0.179	0.639	0.666	0.052	0.831	0.981	0.485	0.907	0.906
Compound_666	C1CC[C@H](CN1)c1ccccc1	0.006	0.183	0.042	0.314	0.004	0.043	0.0	0.017	0.386	0.028	0.003
Compound_667	C=CC1OCCCO1	0.933	0.182	0.261	0.642	0.206	0.228	0.984	0.989	0.723	0.854	0.604
Compound_668	Nc1nc(C)c(cc1N)Br	0.681	0.402	0.927	0.476	0.311	0.519	0.205	0.976	0.69	0.532	0.041
Compound_669	IC=C	0.926	0.198	0.433	0.578	0.228	0.231	0.934	0.988	0.733	0.999	0.802
Compound_670	CCCCCCC=CC=CCO	0.89	0.071	0.15	0.571	0.415	0.307	0.832	0.867	0.831	0.974	0.83
Compound_671	O=C(COc1ccccc1)OOC(CC(C)(C)C)(C)C	0.654	0.27	0.144	0.686	0.216	0.188	0.971	0.816	0.559	0.384	0.16
Compound_672	COc1cc(N(=O)=O)c(cc1NC(=O)c1ccccc1)Cl	0.857	0.76	0.979	0.751	0.299	0.46	0.956	0.866	0.511	0.997	0.744
Compound_673	Cc1ccc(cc1)S(=O)(=O)[O-]	0.787	0.31	0.504	0.358	0.511	0.059	0.992	0.666	0.389	0.987	0.068
Compound_674	CB(C)C	0.823	0.117	0.36	0.502	0.668	0.784	0.898	0.515	0.933	0.994	0.662
Compound_675	BrC(=C)Br	0.935	0.41	0.433	0.582	0.163	0.063	0.917	0.993	0.946	1.0	0.892
Compound_676	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(COC(=O)CCCCCCC)CO	0.88	0.049	0.113	0.724	0.093	0.197	0.834	0.637	0.208	0.729	0.805
Compound_677	CC(I)I	0.876	0.259	0.428	0.597	0.271	0.207	0.917	0.99	0.68	1.0	0.699
Compound_678	CC(NC(=O)C(C(C)C)(C(C)C)C)C	0.039	0.067	0.239	0.362	0.011	0.017	0.001	0.065	0.244	0.611	0.415
Compound_679	CC(C(C(=O)NC(C)(C)C)(C(C)C)C)C	0.07	0.067	0.197	0.363	0.008	0.021	0.003	0.065	0.276	0.611	0.415
Compound_680	CCNC(=O)C(CC)(CC)CC	0.039	0.087	0.093	0.258	0.01	0.012	0.001	0.051	0.427	0.888	0.275
Compound_681	CCNC(=O)C(CC(C)C)(C)C	0.035	0.076	0.279	0.249	0.007	0.015	0.001	0.059	0.345	0.871	0.23
Compound_682	COc1cc(N(=O)=O)c(cc1N1CCOCC1)OC	0.539	0.622	0.611	0.582	0.482	0.645	0.102	0.738	0.488	0.076	0.635
Compound_683	CC(Br)(Br)C	0.897	0.082	0.721	0.63	0.156	0.049	0.995	0.905	0.917	0.998	0.882
Compound_684	CCC(Cl)(C)C	0.928	0.146	0.287	0.631	0.067	0.015	0.994	0.93	0.732	0.998	0.784
Compound_685	CCC(I)(C)C	0.894	0.198	0.287	0.631	0.099	0.115	0.978	0.93	0.661	0.999	0.695
Compound_686	CCC([NH3+])(C)C	0.184	0.034	0.195	0.434	0.005	0.008	0.144	0.345	0.738	0.742	0.48
Compound_687	ClCC(OC(CCl)CCl)CCl	0.916	0.096	0.407	0.624	0.226	0.403	0.995	0.998	0.834	0.996	0.994
Compound_688	C=CC(=O)OCc1c(Br)c(Br)c(c(c1Br)Br)COC(=O)C=C	0.882	0.296	0.712	0.671	0.555	0.577	0.996	0.997	0.6	0.998	0.655
Compound_689	CCCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.977	0.454	0.423	0.715	0.766	0.191	0.988	0.814	0.713	0.983	0.944
Compound_690	CC(=C)C(C)(C)C	0.913	0.097	0.53	0.544	0.089	0.001	0.909	0.978	0.956	0.999	0.942
Compound_691	OC(=O)C(Cl)(C)C	0.713	0.053	0.053	0.474	0.059	0.003	0.997	0.992	0.657	0.178	0.883
Compound_692	COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)OC(=O)C	0.804	0.77	0.482	0.567	0.284	0.483	0.973	0.966	0.468	0.667	0.872
Compound_693	CC(C(O)(C)C)C	0.623	0.051	0.103	0.469	0.033	0.003	0.8	0.076	0.422	0.846	0.785
Compound_694	CC(N(=O)=O)(C)C	0.76	0.069	0.412	0.491	0.025	0.119	0.816	0.92	0.88	0.922	0.85
Compound_695	CC(N(=O)=O)(Cl)C	0.784	0.117	0.386	0.638	0.106	0.122	0.996	0.997	0.846	0.933	0.899
Compound_696	OOCC(=O)CC(C)C	0.762	0.086	0.644	0.5	0.02	0.054	0.985	0.391	0.174	0.517	0.402
Compound_697	ClCc1ccccc1I	0.913	0.155	0.818	0.663	0.278	0.317	0.999	0.967	0.664	0.998	0.481
Compound_698	CC(C(C)(C)C)(C)C	0.896	0.041	0.428	0.507	0.104	0.011	0.903	0.792	0.941	0.999	0.697
Compound_699	O=N(=O)c1c(N)cccc1Cl	0.976	0.197	0.962	0.649	0.578	0.107	0.98	0.996	0.799	0.999	0.814
Compound_700	ClC(C(C(Cl)(Cl)Cl)(Cl)Cl)Cl	0.946	0.079	0.816	0.617	0.571	0.929	0.99	0.295	0.099	0.999	0.91
Compound_701	CC(=O)Nc1cc(sc1Cl)Cl	0.356	0.611	0.634	0.461	0.366	0.421	0.999	0.11	0.807	0.978	0.635
Compound_702	O=c1oc2c([nH]1)cccc2	0.528	0.284	0.896	0.481	0.135	0.04	0.711	0.347	0.777	0.675	0.204
Compound_703	Cc1ccc(c(c1)N(=O)=O)N1CCCC1	0.867	0.294	0.168	0.651	0.562	0.059	0.819	0.966	0.707	0.114	0.639
Compound_704	CCCCOc1ccc(cc1)CN	0.458	0.215	0.312	0.6	0.038	0.817	0.01	0.306	0.408	0.485	0.112
Compound_705	OC(=O)C(C(=O)O)(C)C	0.513	0.071	0.046	0.192	0.094	0.027	0.213	0.1	0.337	0.012	0.626
Compound_706	O1CCN(CC1)CCc1ccccn1	0.036	0.407	0.098	0.053	0.046	0.481	0.003	0.336	0.281	0.791	0.218
Compound_707	CC(C(=O)c1ccccn1)C	0.154	0.143	0.27	0.486	0.06	0.203	0.001	0.676	0.144	0.109	0.313
Compound_708	CCCCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCOC(=O)Nc1ccc(c(c1)Cl)Cl	0.65	0.568	0.97	0.645	0.704	0.547	0.925	0.988	0.45	0.972	0.751
Compound_709	CCC(C(=O)O)(C(=O)O)C	0.437	0.027	0.055	0.196	0.098	0.02	0.62	0.09	0.223	0.018	0.227
Compound_710	OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/SSCCC	0.227	0.514	0.053	0.43	0.065	0.383	0.004	0.214	0.129	0.024	0.526
Compound_711	OC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1	0.149	0.509	0.152	0.214	0.892	0.861	0.998	0.027	0.331	0.348	0.839
Compound_712	O=C(C1CSC2(N1)CCN(CC2)C(=O)Nc1c(C)cccc1C)NCCc1ccc(cc1Cl)Cl	0.319	0.454	0.234	0.383	0.89	0.483	0.371	0.57	0.386	0.071	0.13
Compound_713	CCCCCCCCCCCCCCOCCOCCOCCOC(=O)CCCCCCCCCCCCC	0.939	0.012	0.185	0.77	0.217	0.159	0.998	0.59	0.399	0.997	0.775
Compound_714	O=C1OC(c2c1cccc2)(c1ccc(c2c1cccc2)O)c1ccc(c2c1cccc2)O	0.947	0.683	0.937	0.641	0.999	0.987	0.715	0.643	0.461	0.881	0.92
Compound_715	O=N(=O)c1cc2[nH]ncc2cc1N(=O)=O	0.574	0.408	0.992	0.493	0.737	0.595	0.193	0.768	0.76	0.963	0.966
Compound_716	CC(=O)c1ccc2c(c1)ccc1c2cccc1	0.958	0.758	0.93	0.622	0.426	0.912	0.959	0.967	0.6	0.996	0.97
Compound_717	NCCCCCC1=NCCCCC1	0.163	0.148	0.371	0.354	0.276	0.254	0.001	0.022	0.446	0.017	0.151
Compound_718	NCCCCCC(CCCCCN)O	0.127	0.104	0.015	0.306	0.018	0.068	0.0	0.007	0.091	0.017	0.081
Compound_719	COc1ccc(c2c1cccc2)C#N	0.933	0.794	0.968	0.703	0.625	0.453	0.559	0.486	0.842	0.975	0.959
Compound_720	CCCc1nc(N)nc(n1)N	0.425	0.307	0.688	0.492	0.042	0.097	0.002	0.094	0.857	0.038	0.236
Compound_721	OC(=O)CCP(=O)(O)O	0.249	0.057	0.014	0.082	0.464	0.199	0.214	0.007	0.258	0.007	0.096
Compound_722	O=C1OC2(c3c1cccc3)c1ccccc1Oc1c2cccc1	0.341	0.564	0.92	0.634	0.547	0.434	0.996	0.097	0.493	0.643	0.805
Compound_723	CC(=C)CCOCC=C(C)C	0.884	0.093	0.425	0.577	0.199	0.038	0.911	0.98	0.715	0.997	0.951
Compound_724	OC1(c2ccccc2)c2ccccc2Oc2c1cccc2	0.411	0.785	0.141	0.541	0.926	0.708	0.961	0.048	0.502	0.782	0.936
Compound_725	BrC(c1ccccc1)(c1ccccc1)c1ccccc1	0.899	0.563	0.763	0.676	0.715	0.677	1.0	0.964	0.714	0.999	0.961
Compound_726	CCCOc1ccccc1C(=O)N	0.475	0.5	0.621	0.393	0.022	0.25	0.623	0.013	0.721	0.008	0.154
Compound_727	NC1=NC(=O)N2C1C2	0.033	0.739	0.518	0.533	0.281	0.482	0.001	0.606	0.476	0.009	0.188
Compound_728	CCOC(=O)CCC(=O)C(=O)OCC	0.553	0.025	0.559	0.631	0.035	0.078	0.997	0.273	0.23	0.997	0.879
Compound_729	CCCCCCc1ccc(cc1)c1ccccc1	0.93	0.449	0.581	0.721	0.263	0.382	0.995	0.79	0.752	0.998	0.818
Compound_730	CC(N(C(C)C)CCC(c1ccccc1)c1ccccc1)C	0.15	0.558	0.075	0.052	0.059	0.507	0.042	0.012	0.366	0.072	0.115
Compound_731	O=NN(CNC(=O)c1ccccc1)C	0.338	0.217	0.559	0.234	0.02	0.463	0.01	0.179	0.71	0.01	0.226
Compound_732	OC(CN(C)C)CN(C)C	0.072	0.102	0.006	0.106	0.013	0.01	0.001	0.125	0.073	0.024	0.092
Compound_733	Clc1ccc2c(c1)nc(cc2C)Cl	0.872	0.547	0.965	0.552	0.799	0.363	0.931	0.894	0.816	0.929	0.754
Compound_734	CCCCC(C(=O)OCC)(C(=O)OCC)CCCC	0.918	0.014	0.25	0.65	0.144	0.108	0.983	0.79	0.257	0.966	0.903
Compound_735	CCCCC(C(=O)OCC)(C(=O)OCC)CC	0.85	0.013	0.25	0.653	0.116	0.086	0.962	0.79	0.259	0.961	0.905
Compound_736	CCC(C1OCC(CO1)(C)C)CC	0.822	0.171	0.178	0.513	0.045	0.082	0.987	0.828	0.58	0.974	0.392
Compound_737	O=C(c1nccnc1N)OCc1ccccc1	0.195	0.721	0.781	0.5	0.098	0.187	0.005	0.384	0.79	0.149	0.5
Compound_738	CCN1CCN(C(=O)C1=O)C(=O)Cl	0.106	0.35	0.149	0.663	0.029	0.051	0.007	0.975	0.135	0.332	0.343
Compound_739	CCOC(=O)C(C(=O)C)(C)C	0.636	0.021	0.566	0.548	0.153	0.089	0.975	0.109	0.349	0.222	0.872
Compound_740	CCC(N(=O)=O)(CO)CO	0.466	0.117	0.114	0.46	0.019	0.093	0.05	0.773	0.409	0.009	0.536
Compound_741	Brc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.817	0.67	0.988	0.729	0.711	0.679	0.998	0.945	0.518	0.879	0.986
Compound_742	C=CCC(C(=O)OCC)(C(=O)OCC)CC(C)C	0.821	0.044	0.764	0.632	0.526	0.088	0.956	0.995	0.17	0.999	0.899
Compound_743	OCC(C=O)(C)C	0.651	0.024	0.102	0.475	0.078	0.356	0.968	0.302	0.341	0.047	0.683
Compound_744	CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)c1ccc(cc1)CCCCC	0.904	0.693	0.592	0.793	0.959	0.991	0.991	0.867	0.53	0.805	0.5
Compound_745	CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)CCC	0.755	0.753	0.592	0.794	0.964	0.983	0.986	0.874	0.651	0.505	0.318
Compound_746	CCCCCc1ccc(cc1)c1ccc(cc1)OC(=O)c1ccc(cc1)CCCC	0.841	0.693	0.592	0.793	0.959	0.991	0.991	0.867	0.644	0.805	0.5
Compound_747	Brc1ccc(c(c1)Cl)C(=O)O	0.805	0.072	0.378	0.534	0.314	0.622	0.99	0.358	0.547	0.952	0.667
Compound_748	CCC(CC)(CC)O	0.688	0.062	0.121	0.505	0.044	0.011	0.459	0.192	0.536	0.735	0.728
Compound_749	NC(=O)C(CC(=O)N)(CC(=O)N)O	0.012	0.053	0.006	0.25	0.019	0.04	0.033	0.01	0.404	0.0	0.099
Compound_750	NCC(=O)OCC=C	0.305	0.191	0.084	0.598	0.393	0.025	0.006	0.549	0.191	0.504	0.62
Compound_751	CCC(=O)c1ccc(cc1)CC(C)C	0.788	0.085	0.206	0.49	0.041	0.292	0.443	0.794	0.184	0.976	0.472
Compound_752	CCCC(CC)(CC)O	0.777	0.099	0.055	0.544	0.064	0.029	0.581	0.296	0.511	0.921	0.707
Compound_753	CCCCCCCCCCCCCCCOP(=O)(O)O	0.983	0.06	0.039	0.401	0.12	0.096	0.954	0.028	0.8	0.649	0.367
Compound_754	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_755	CCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCC	0.931	0.003	0.251	0.736	0.153	0.2	0.998	0.649	0.748	0.998	0.912
Compound_756	Clc1ccc(c(c1)C(=O)N)Cl	0.761	0.274	0.237	0.366	0.218	0.419	0.993	0.008	0.733	0.768	0.369
Compound_757	CCCS(=O)(=O)CCC	0.602	0.107	0.193	0.537	0.1	0.032	0.985	0.954	0.431	0.999	0.303
Compound_758	CCCCS(=O)(=O)CCCC	0.632	0.153	0.21	0.555	0.184	0.044	0.986	0.993	0.43	0.999	0.283
Compound_759	[O-]C(=O)C1(CC1)C(=O)[O-]	0.734	0.173	0.087	0.29	0.118	0.041	0.427	0.777	0.386	0.149	0.983
Compound_760	BrC=C(Br)Br	0.932	0.421	0.433	0.518	0.163	0.065	0.917	0.991	0.946	1.0	0.91
Compound_761	C=C=C(C)C	0.906	0.134	0.563	0.545	0.065	0.002	0.968	0.933	0.917	0.998	0.953
Compound_762	CCC(=CC)C(=O)NC(=O)N	0.183	0.126	0.049	0.303	0.058	0.028	0.082	0.94	0.612	0.653	0.376
Compound_763	CC(=O)CBr	0.873	0.079	0.435	0.667	0.567	0.101	0.985	0.997	0.642	0.997	0.946
Compound_764	OCC(Cl)Cl	0.831	0.087	0.115	0.564	0.045	0.136	0.883	0.891	0.511	0.586	0.971
Compound_765	NCC(=O)N	0.128	0.05	0.004	0.189	0.009	0.003	0.0	0.001	0.371	0.026	0.41
Compound_766	OC(=O)C1CCNCC1	0.003	0.078	0.017	0.126	0.011	0.003	0.0	0.028	0.057	0.002	0.006
Compound_767	CC(=O)NCl	0.281	0.127	0.594	0.423	0.011	0.006	0.752	0.147	0.875	0.994	0.636
Compound_768	COC(=O)c1ccc(c(c1)C(=O)OC)O	0.68	0.151	0.612	0.617	0.456	0.704	0.147	0.024	0.706	0.039	0.162
Compound_769	CCCCCCCc1cnc(nc1)c1ccc(cc1)C#N	0.712	0.54	0.68	0.716	0.454	0.511	0.013	0.841	0.735	0.585	0.742
Compound_770	CCCCCc1cnc(nc1)c1ccc(cc1)C#N	0.624	0.562	0.68	0.716	0.415	0.493	0.018	0.841	0.697	0.304	0.722
Compound_771	CC(=O)CC(=O)c1ccc(cc1C(C)C)C(C)C	0.633	0.149	0.47	0.478	0.098	0.613	0.181	0.115	0.566	0.293	0.614
Compound_772	O=CC(C=C(Cl)Cl)(Cl)Cl	0.938	0.29	0.861	0.682	0.563	0.925	1.0	0.998	0.337	1.0	0.979
Compound_773	ClC(C(=O)c1ccc(cc1)Oc1ccccc1)Cl	0.968	0.736	0.656	0.594	0.971	0.994	0.952	0.968	0.689	0.969	0.992
Compound_774	Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C	0.716	0.644	0.604	0.682	0.975	0.893	0.616	0.968	0.403	0.314	0.848
Compound_775	CC(C(C)C)N	0.146	0.022	0.204	0.375	0.01	0.006	0.001	0.007	0.69	0.946	0.357
Compound_776	ClC(C(Cl)C)Cl	0.929	0.124	0.523	0.605	0.344	0.624	0.998	0.99	0.606	0.999	0.801
Compound_777	ClC(=C)C(=O)O	0.898	0.144	0.047	0.433	0.401	0.052	0.999	0.997	0.933	0.907	0.948
Compound_778	OCCN(c1ccc(cc1)NC(=O)C)CC	0.465	0.327	0.207	0.368	0.058	0.288	0.002	0.133	0.199	0.002	0.099
Compound_779	Oc1ccc2c(c1)occc2=O	0.833	0.711	0.89	0.611	0.687	0.933	0.695	0.741	0.929	0.585	0.916
Compound_780	C/C=C(/C(C)(C)C)\C	0.89	0.098	0.715	0.659	0.212	0.008	0.897	0.988	0.956	0.999	0.938
Compound_781	COC(=O)C(C)(C)C	0.761	0.01	0.313	0.506	0.04	0.009	0.987	0.946	0.363	0.76	0.782
Compound_782	CN(Cc1cc(Cc2cc(CN(C)C)cc(c2O)CN(C)C)c(c(c1)CN(C)C)O)C	0.289	0.391	0.083	0.23	0.152	0.957	0.025	0.975	0.724	0.169	0.145
Compound_783	ClC(P(=O)(O)O)(Cl)Cl	0.69	0.149	0.047	0.388	0.775	0.253	0.574	0.32	0.098	0.539	0.639
Compound_784	CCCCOC(=O)C(Br)Br	0.825	0.012	0.076	0.622	0.565	0.126	0.998	0.994	0.835	0.945	0.929
Compound_785	CCCCOC(=O)C(Br)(Br)Br	0.79	0.012	0.508	0.776	0.564	0.148	0.998	0.965	0.765	0.947	0.941
Compound_786	Cc1cc(Cl)c(cc1S)C	0.612	0.292	0.752	0.686	0.56	0.508	0.997	0.421	0.93	0.997	0.292
Compound_787	CC(c1ccccc1)(c1ccccc1)O	0.525	0.599	0.541	0.504	0.249	0.254	0.357	0.144	0.415	0.947	0.922
Compound_788	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)Cl	0.574	0.363	0.933	0.437	0.716	0.651	0.966	0.904	0.397	0.524	0.462
Compound_789	Cc1ccc(cc1)S(=O)(=O)N(C)C	0.271	0.421	0.549	0.414	0.168	0.104	0.616	0.005	0.377	0.906	0.335
Compound_790	SCCOC(=O)CCS	0.453	0.105	0.099	0.643	0.192	0.213	0.994	0.746	0.692	0.955	0.864
Compound_791	Cc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)C	0.131	0.259	0.273	0.353	0.5	0.52	0.917	0.154	0.377	0.654	0.216
Compound_792	CCCOS(=O)(=O)c1ccc(cc1)C	0.654	0.359	0.681	0.587	0.612	0.104	0.993	0.334	0.341	0.559	0.156
Compound_793	N#CCC(=O)C(C)(C)C	0.952	0.056	0.185	0.499	0.152	0.046	0.151	0.674	0.457	0.104	0.822
Compound_794	Clc1cc(ccc1NC1=NC(=O)c2c1cccc2)NC1=NC(=O)c2c1cccc2	0.768	0.7	0.912	0.484	0.589	0.755	0.995	0.799	0.917	0.868	0.809
Compound_795	ClP(OCC(Cl)(Cl)Cl)Cl	0.841	0.283	0.403	0.62	0.081	0.378	0.94	0.803	0.264	0.997	0.745
Compound_796	CCC(C(=O)O)O	0.311	0.054	0.046	0.166	0.03	0.015	0.909	0.435	0.018	0.087	0.032
Compound_797	COC(=O)CCCl	0.833	0.041	0.274	0.691	0.14	0.02	1.0	0.999	0.544	0.503	0.954
Compound_798	CCC(N(=O)=O)C	0.654	0.084	0.253	0.499	0.049	0.158	0.203	0.9	0.789	0.98	0.85
Compound_799	CCC(N(=O)=O)Cl	0.702	0.115	0.197	0.595	0.204	0.182	0.884	0.996	0.714	0.991	0.886
Compound_800	CC(CC(=O)N1CCCC1)C	0.272	0.36	0.707	0.52	0.01	0.035	0.018	0.629	0.355	0.814	0.263
Compound_801	Cc1cc(N=Nc2c(O)c(cc3c2cccc3)C(=O)Nc2ccccc2)c(cc1C(c1cc(C)c(cc1C)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)c1ccccc1)C	0.831	0.788	0.998	0.759	0.954	0.924	0.94	0.976	0.493	0.982	0.695
Compound_802	OC(C(C)C)C(C)C	0.719	0.106	0.046	0.451	0.03	0.012	0.663	0.029	0.365	0.826	0.735
Compound_803	CCCCC#CCCCCCCCCO	0.894	0.127	0.113	0.548	0.092	0.89	0.937	0.502	0.203	0.906	0.528
Compound_804	CC(=O)Nc1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.463	0.363	0.22	0.455	0.356	0.481	0.091	0.335	0.688	0.076	0.404
Compound_805	CCCCCCCCCc1ccc(c(c1)Cl)O	0.92	0.218	0.249	0.671	0.884	0.603	0.404	0.927	0.888	0.998	0.963
Compound_806	CCN(C(C)C)CC	0.222	0.185	0.119	0.062	0.021	0.047	0.003	0.247	0.555	0.942	0.405
Compound_807	CCCCCCCCCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.179	0.188	0.999	0.905	1.012	1.0	0.5
Compound_808	OCC(=C)c1ccccc1	0.612	0.409	0.475	0.513	0.062	0.233	0.988	0.795	0.518	0.336	0.864
Compound_809	CCCCCCCCCCCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.179	0.188	0.999	0.905	1.012	1.0	0.5
Compound_810	N#CC(=O)c1cccs1	0.732	0.428	0.425	0.505	0.344	0.613	0.973	0.98	0.521	0.947	0.824
Compound_811	Cc1cc(C)c(c(c1)C)C1=NN(CC1)c1ccccc1	0.459	0.707	0.812	0.583	0.286	0.509	0.662	0.054	0.538	0.17	0.229
Compound_812	CCCCCCCCC(=O)c1ccccc1	0.956	0.11	0.587	0.525	0.043	0.186	0.696	0.92	0.712	0.999	0.767
Compound_813	S=C(N=Nc1ccccc1)NNc1ccccc1	0.696	0.695	0.984	0.416	0.328	0.855	0.944	0.253	0.689	0.99	0.415
Compound_814	CCCCCCCCCC(SSC(Cl)(Cl)Cl)(C)C	0.977	0.187	0.034	0.713	0.469	0.593	0.982	0.999	0.434	1.0	0.737
Compound_815	Clc1sc(c(c1Cl)Cl)Cl	0.901	0.525	0.94	0.588	0.526	0.6	0.999	0.941	0.986	0.999	0.404
Compound_816	CCCc1cccc(c1)N	0.642	0.27	0.705	0.562	0.075	0.161	0.99	0.644	0.816	0.889	0.298
Compound_817	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(=O)C2)C)C	0.993	0.92	0.52	0.732	0.784	0.848	0.025	0.342	0.121	1.0	0.425
Compound_818	CCCCCCCCCC(=O)OCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_819	COC(=O)c1ccc(=O)oc1	0.844	0.392	0.732	0.538	0.288	0.223	0.995	0.006	0.939	0.666	0.615
Compound_820	O=N(=O)c1c(Cl)cccc1Cl	1.001	0.122	0.906	0.631	0.361	0.124	0.999	0.985	0.57	0.999	0.936
Compound_821	O=N(=O)c1c(O)cccc1O	0.966	0.124	0.788	0.607	0.717	0.527	0.91	0.99	0.827	0.963	0.953
Compound_822	OC(=O)c1c(O)cccc1C(=O)O	0.465	0.167	0.163	0.423	0.288	0.047	0.219	0.094	0.43	0.123	0.123
Compound_823	ClC(=C(c1cc(N)c(cc1S(=O)(=O)N)S(=O)(=O)N)Cl)Cl	0.262	0.366	0.021	0.124	0.45	0.631	0.042	0.027	0.216	0.022	0.408
Compound_824	OCc1cc(Cl)cc(c1)Cl	0.66	0.079	0.771	0.667	0.204	0.149	0.99	0.86	0.652	0.412	0.51
Compound_825	ClCC(=O)N(c1ccc(cc1C(=O)c1ccccc1)Cl)C	0.857	0.511	0.795	0.76	0.937	0.745	0.997	0.967	0.608	0.606	0.861
Compound_826	O=N(=O)c1cccc2c1c(Cl)ccc2	0.997	0.631	0.984	0.587	0.832	0.545	0.998	0.996	0.814	1.0	0.97
Compound_827	O=N(=O)c1cccc2c1c(ccc2)N(=O)=O	0.995	0.766	0.987	0.528	0.343	0.898	0.971	0.999	0.811	1.0	0.955
Compound_828	O=N(=O)c1cccc(c1)/C=C/c1cnnc2c1cccc2	0.851	0.7	0.988	0.632	0.643	0.472	0.993	0.907	0.811	0.969	0.952
Compound_829	O=C(c1ccco1)CCn1c(CN2CCN(CC2)C/C=C/c2ccccc2)nc2c1cccc2	0.279	0.667	0.105	0.276	0.243	0.6	0.879	0.459	0.41	0.245	0.129
Compound_830	OCC(C(=O)OCC(COC(=O)C(CO)(C)C)(C)C)(C)C	0.726	0.015	0.083	0.593	0.183	0.083	0.251	0.148	0.339	0.25	0.774
Compound_831	c1ccc(cc1)c1c2ccccc2cc2c1cccc2	0.988	0.693	0.979	0.83	0.843	0.737	0.998	0.978	0.969	0.997	0.939
Compound_832	Nc1ccccc1n1cccc1	0.419	0.587	0.634	0.499	0.162	0.355	0.043	0.698	0.95	0.904	0.736
Compound_833	O=N(=O)c1c2ccccc2cc2c1cccc2	1.002	0.648	0.989	0.634	0.763	0.898	0.999	0.998	0.782	1.0	0.967
Compound_834	OC(=O)C1(CCCCC1)C1CCCCC1	0.807	0.345	0.132	0.185	0.41	0.092	0.626	0.316	0.151	0.48	0.145
Compound_835	ClCCCCCI	0.962	0.143	0.313	0.647	0.401	0.388	0.993	0.966	0.138	1.0	0.857
Compound_836	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.113	0.999	0.649	0.328	0.998	0.912
Compound_837	CCCCCCCCCCCCOP(=S)(OCCCCCCCCCCCC)S	0.915	0.09	0.04	0.421	0.221	0.132	1.0	0.028	0.917	0.999	0.696
Compound_838	ClC(=C(c1cc(N)c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl)Cl)Cl	0.628	0.409	1.0	0.54	0.542	0.658	0.303	0.715	0.34	0.718	0.533
Compound_839	O=N(=O)c1ccc2c3c1cccc3CC2	0.952	0.653	0.954	0.491	0.667	0.8	0.995	0.996	0.79	1.0	0.941
Compound_840	O=N(=O)c1cc(N(=O)=O)c(c(c1C)N(=O)=O)O	0.817	0.082	0.695	0.573	0.818	0.702	0.985	0.99	0.691	0.983	0.918
Compound_841	O=N(=O)c1ccc(c(c1C)N(=O)=O)C	0.885	0.29	0.771	0.582	0.23	0.177	0.996	0.981	0.735	0.997	0.883
Compound_842	Brc1ccc(cc1)c1ccc(cc1)C(=O)Cc1ccccc1	0.794	0.536	0.817	0.754	0.262	0.686	0.998	0.366	0.424	0.951	0.882
Compound_843	CNc1cccc2c1C(=O)c1c(C2=O)cccc1NC	0.673	0.743	0.983	0.647	0.508	0.597	0.901	0.947	0.784	0.638	0.995
Compound_844	CCOC(=O)n1nc(c2c1ccc(c2)C(F)(F)F)N	0.455	0.587	0.982	0.619	0.492	0.609	0.285	0.908	0.544	0.018	0.786
Compound_845	c1ccc(cc1)N(c1ccccc1)c1ccccc1	0.973	0.652	0.922	0.545	0.952	0.956	0.999	0.903	0.578	0.999	0.909
Compound_846	O=C1C=CC(=C(c2ccc(cc2)O)c2ccc(cc2)O)C=C1	0.97	0.795	0.793	0.796	0.975	1.0	0.985	0.989	0.932	0.734	0.984
Compound_847	CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.145	0.06	0.998	0.537	0.171	0.996	0.89
Compound_848	NNC(=O)N(c1ccccc1)c1ccccc1	0.851	0.647	0.929	0.349	0.43	0.544	0.946	0.02	0.523	0.327	0.288
Compound_849	CCOC(=O)N(c1ccccc1)c1ccccc1	0.872	0.796	0.822	0.596	0.514	0.786	0.979	0.276	0.084	0.588	0.769
Compound_850	NC(=O)N(c1ccccc1)c1ccccc1	0.858	0.671	0.091	0.238	0.636	0.748	0.971	0.005	0.343	0.661	0.355
Compound_851	O=C1C=CC(=O)N1c1ccc2c3c1cccc3c1c2cccc1	0.782	0.795	0.867	0.73	0.936	0.943	0.993	0.835	0.738	0.985	0.805
Compound_852	COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O	0.795	0.898	0.952	0.829	0.852	0.616	0.937	0.979	0.498	0.008	0.715
Compound_853	O=C1NC(=O)c2c1cccc2N(=O)=O	0.916	0.466	0.519	0.369	0.157	0.304	0.349	0.892	0.436	0.891	0.456
Compound_854	CCOC(=O)C(C(=O)OCC)N(=O)=O	0.377	0.108	0.324	0.572	0.106	0.114	0.258	0.303	0.379	0.953	0.64
Compound_855	CCOC(=O)C(C(=O)C)C(=O)C	0.741	0.045	0.521	0.601	0.116	0.075	0.989	0.124	0.337	0.284	0.899
Compound_856	Cc1cc(C)cc(c1N(=O)=O)C	0.945	0.158	0.922	0.572	0.169	0.134	0.999	0.98	0.721	0.996	0.922
Compound_857	O=S1(=O)Nc2c3c1cccc3ccc2	0.336	0.407	0.683	0.439	0.065	0.66	0.36	0.923	0.432	0.611	0.166
Compound_858	Cn1ccc2c1cccc2	0.748	0.53	0.911	0.542	0.117	0.435	0.68	0.664	0.932	0.91	0.467
Compound_859	OC(=O)c1cccc(c1C)C	0.395	0.072	0.196	0.307	0.084	0.065	0.965	0.046	0.808	0.244	0.095
Compound_860	O=N(=O)c1cccc(c1O)Cl	0.924	0.152	0.923	0.58	0.808	0.49	0.996	0.994	0.68	0.986	0.96
Compound_861	CC(=O)OC(C1CCCCC1)(C)C	0.925	0.11	0.039	0.467	0.177	0.02	0.902	0.802	0.8	0.992	0.358
Compound_862	CNC1(C)C2CCC(C1(C)C)C2	0.276	0.408	0.009	0.206	0.093	0.098	0.002	0.1	0.32	0.053	0.155
Compound_863	CC(=O)OCCCC1CCCCC1	0.943	0.055	0.172	0.649	0.147	0.047	0.995	0.689	0.886	0.979	0.555
Compound_864	Clc1ccc2c(c1)C(=O)C(=O)N2C	0.585	0.481	0.901	0.62	0.438	0.349	0.951	0.114	0.462	0.674	0.505
Compound_865	CCCCCCCCc1ccc2c(c1)Sc1c(N2)ccc(c1)CCCCCCCC	0.578	0.518	0.491	0.495	0.9	0.664	0.976	0.225	0.961	0.957	0.408
Compound_866	COC(C=C)OC	0.925	0.063	0.605	0.635	0.204	0.093	0.998	0.987	0.793	0.991	0.81
Compound_867	CN1C2CCC1CC(C2)OC1c2ccccc2CCc2c1cccc2	0.183	0.581	0.029	0.085	0.156	0.201	0.001	0.476	0.085	0.045	0.13
Compound_868	C=CNC(=O)N1CCCCCC1=O	0.146	0.289	0.122	0.259	0.336	0.214	0.003	0.558	0.388	0.637	0.488
Compound_869	Oc1c(ccc2c1cccc2)c1ccc2c(c1O)cccc2	0.957	0.826	0.952	0.82	0.961	0.881	0.845	0.998	0.913	0.957	0.946
Compound_870	CC(N(C)C)CC(c1ccccc1)(c1ccccc1)C(=O)N	0.04	0.53	0.007	0.122	0.026	0.228	0.022	0.011	0.118	0.01	0.185
Compound_871	ClCc1cccc(c1C)N(=O)=O	0.944	0.184	0.831	0.727	0.634	0.353	1.0	0.947	0.808	0.989	0.937
Compound_872	O=CC1=C(C)CC=CC1	0.79	0.393	0.526	0.59	0.14	0.282	0.982	0.99	0.911	0.999	0.761
Compound_873	O=C1Nc2ccccc2CCc2c1cccc2	0.685	0.706	0.96	0.64	0.161	0.677	0.961	0.79	0.567	0.909	0.523
Compound_874	N#CC(=O)c1ccco1	0.528	0.232	0.425	0.505	0.024	0.207	0.919	0.98	0.627	0.606	0.909
Compound_875	OCCNCCNCCN(CCO)CCO	0.009	0.043	0.011	0.143	0.025	0.003	0.0	0.594	0.465	0.043	0.244
Compound_876	CCc1c(CC)c(CC)c(c(c1CC)CC)CC	0.536	0.137	0.57	0.549	0.043	0.034	0.969	0.692	0.961	1.0	0.575
Compound_877	BrN1C(=O)OCC1(C)C	0.413	0.433	0.406	0.705	0.032	0.053	0.954	0.993	0.36	0.239	0.526
Compound_878	CC(OC(=O)CC(C)(C)C)C	0.747	0.017	0.214	0.508	0.124	0.019	0.878	0.662	0.767	0.735	0.616
Compound_879	O=c1oc(=O)c2c(c3c1cccc3)cccc2	0.841	0.51	0.967	0.545	0.48	0.337	0.999	0.872	0.869	0.145	0.719
Compound_880	CCc1cc(CC)c(c(c1CC)CC)CC	0.481	0.137	0.76	0.578	0.058	0.035	0.969	0.823	0.968	1.0	0.575
Compound_881	c1ccc(cc1)c1cccc2c1cccc2	0.988	0.693	0.979	0.836	0.672	0.759	0.999	0.971	0.982	0.997	0.939
Compound_882	ClC(/C=C/c1ccccc1)(Cl)Cl	0.988	0.245	0.893	0.769	0.161	0.433	0.997	0.892	0.16	0.997	0.511
Compound_883	Clc1ccc2c(c1)C(=O)c1c(C2=O)c(ccc1Cl)N(=O)=O	0.919	0.718	0.917	0.782	0.822	0.763	0.994	0.99	0.478	0.999	0.984
Compound_884	O=c1cc(oc2c1c1ccccc1cc2)c1ccccc1	0.605	0.928	0.992	0.91	0.573	0.912	0.997	0.889	0.661	0.38	0.933
Compound_885	CCN(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.81	0.264	0.901	0.582	0.608	0.277	0.953	0.968	0.634	0.939	0.805
Compound_886	CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(cc1)N	0.612	0.237	0.541	0.526	0.41	0.51	0.724	0.283	0.377	0.891	0.143
Compound_887	CCCCCCC(c1cc(OC)cc(c1)OC)(C)C	0.88	0.291	0.586	0.678	0.566	0.065	0.864	0.282	0.895	0.965	0.814
Compound_888	O=C1c2cc(ccc2C(=O)c2c1cc(cc2)N(=O)=O)N(=O)=O	0.96	0.791	0.912	0.7	0.488	0.742	0.995	0.925	0.666	0.999	0.964
Compound_889	COC(=O)c1ncccc1C(=O)OC	0.19	0.26	0.743	0.468	0.043	0.069	0.038	0.011	0.611	0.025	0.372
Compound_890	N1CNCNCNC1	0.137	0.179	0.226	0.424	0.179	0.008	0.0	0.104	0.533	0.276	0.563
Compound_891	COc1cc2nc(nc(c2cc1OC)N)N1CCNCC1	0.073	0.426	0.008	0.209	0.394	0.737	0.004	0.154	0.616	0.009	0.745
Compound_892	Clc1c2ccccc2c(c2c1cccc2)Cl	0.978	0.571	0.973	0.648	0.879	0.765	0.997	0.956	0.948	0.999	0.918
Compound_893	CCCCCCCC(=O)OCC(CO)(CO)CO	0.893	0.074	0.118	0.715	0.071	0.069	0.535	0.589	0.208	0.877	0.57
Compound_894	CN1CCC(=CC1)C1(C)OCCO1	0.587	0.489	0.017	0.199	0.208	0.604	0.004	0.08	0.359	0.013	0.219
Compound_895	CCOCCOC(=O)c1ccccc1C(=O)OCCOCC	0.716	0.114	0.952	0.554	0.119	0.048	0.992	0.009	0.473	0.939	0.786
Compound_896	Oc1ccc2c(c1)ccc1c2cccc1	0.953	0.831	0.958	0.634	0.958	0.983	0.99	0.893	0.862	0.991	0.949
Compound_897	CCOC(=O)c1cc(ccc1OCc1ccccc1)C(=O)C	0.495	0.688	0.977	0.643	0.104	0.352	0.887	0.182	0.586	0.427	0.816
Compound_898	CCOC(=O)Cc1ccccc1OC	0.147	0.218	0.799	0.676	0.081	0.049	0.898	0.141	0.282	0.771	0.669
Compound_899	O=N(=O)c1ccc(c2c1cccc2)O	0.968	0.768	0.965	0.59	0.903	0.792	0.995	0.998	0.723	0.999	0.971
Compound_900	CCOC(=O)Cc1ccc(c(c1)OC)O	0.338	0.215	0.649	0.75	0.76	0.041	0.779	0.181	0.189	0.675	0.633
Compound_901	CN(c1cccc2c1cccc2S(=O)(=O)Cl)C	0.891	0.521	0.98	0.623	0.202	0.575	0.976	0.842	0.688	0.992	0.568
Compound_902	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1)C(=O)O)CC	0.636	0.8	0.68	0.395	0.399	0.812	0.012	0.391	0.404	0.713	0.168
Compound_903	O=N(=O)c1cc(N(=O)=O)c(c2c1cccc2)O	0.944	0.775	0.97	0.547	0.946	0.868	0.984	0.997	0.619	0.999	0.979
Compound_904	OC(=O)c1ccc(c2c1cccc2)C(=O)O	0.614	0.452	0.708	0.404	0.263	0.596	0.942	0.773	0.66	0.18	0.926
Compound_905	O=N(=O)c1cccc2c1cccc2N(=O)=O	0.989	0.734	0.989	0.543	0.338	0.66	0.996	0.998	0.811	1.0	0.954
Compound_906	Cc1ccc2c(n1)c1ccccc1cc2	0.905	0.563	0.955	0.581	0.734	0.398	0.964	0.99	0.918	0.926	0.905
Compound_907	CC(=O)Oc1cccc2c1cccc2OC(=O)C	0.756	0.759	0.906	0.664	0.456	0.015	0.949	0.837	0.901	0.409	0.858
Compound_908	OCCOc1c(Br)c(Br)c(c(c1Br)Br)Br	0.618	0.122	0.341	0.612	0.646	0.652	0.959	0.632	0.245	0.982	0.813
Compound_909	N[C@H](C(=O)O)C[C@@H](CCN)O	0.007	0.12	0.032	0.11	0.012	0.015	0.0	0.012	0.012	0.0	0.024
Compound_910	COC1=C(OC)C(=O)C(=CC1=O)C	0.836	0.435	0.818	0.669	0.03	0.098	0.955	0.983	0.771	0.589	0.922
Compound_911	O=c1[nH]c2c([nH]1)c(=O)[nH]c(=O)n2C	0.159	0.454	0.045	0.225	0.08	0.085	0.0	0.038	0.679	0.002	0.412
Compound_912	COC(=O)c1cc(Br)cc(c1N)Br	0.781	0.326	0.986	0.581	0.581	0.652	0.989	0.131	0.441	0.797	0.185
Compound_913	CCC[C@]1(O)CC[C@@H]2C1(C)CC[C@H]1C2CCC2=CC(=O)CCC12C	0.984	1.0	0.016	0.813	0.941	0.938	0.102	0.432	0.088	0.998	0.544
Compound_914	CCCSc1c(Cl)cnc(c1Cl)Cl	0.279	0.387	0.835	0.648	0.343	0.499	0.815	0.875	0.875	0.721	0.471
Compound_915	CCN(Cc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CC	0.776	0.647	0.224	0.57	0.774	0.817	0.323	0.137	0.29	0.354	0.825
Compound_916	Nc1c(cccc1N(=O)=O)N(=O)=O	0.976	0.225	0.965	0.555	0.461	0.059	0.97	0.993	0.785	0.996	0.824
Compound_917	O=C1CC(=O)c2c1cccc2	0.886	0.399	0.674	0.508	0.123	0.758	0.566	0.371	0.837	0.166	0.959
Compound_918	CCCCCCCCCCCCCOP(Oc1ccccc1)Oc1ccccc1	0.946	0.674	0.49	0.685	0.775	0.136	0.989	0.923	0.918	0.996	0.717
Compound_919	O=Cc1c(cccc1N(=O)=O)N(=O)=O	0.959	0.211	0.411	0.581	0.106	0.224	0.859	0.984	0.679	0.984	0.908
Compound_920	O=Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.899	0.211	0.49	0.585	0.097	0.189	0.872	0.943	0.743	0.984	0.908
Compound_921	O=N(=O)c1cc(cc2c1cccc2)N(=O)=O	0.996	0.766	0.991	0.554	0.455	0.552	0.987	0.997	0.731	1.0	0.955
Compound_922	C=CCOc1nc(Nc2ccc(cc2)Nc2ccccc2)nc(n1)OCC=C	0.925	0.526	0.981	0.676	0.814	0.963	0.158	0.968	0.573	0.463	0.808
Compound_923	Oc1c([NH3+])ccc2c1cccc2	0.812	0.771	0.906	0.538	0.542	0.384	0.992	0.954	0.841	0.998	1.005
Compound_924	CCCCCCCCCCCC(=O)OCCS	0.823	0.046	0.107	0.716	0.159	0.221	0.998	0.719	0.446	0.993	0.816
Compound_925	SCCOC(=O)CCCC(=O)OCCS	0.505	0.065	0.109	0.686	0.309	0.271	0.956	0.628	0.568	0.961	0.899
Compound_926	SCCOC(=O)CCCCCCCCC(=O)OCCS	0.823	0.065	0.109	0.686	0.253	0.277	0.972	0.628	0.328	0.961	0.899
Compound_927	O=C([C@H](CCCN=C(N)N)N)OCc1ccccc1	0.043	0.314	0.017	0.335	0.012	0.054	0.0	0.015	0.153	0.017	0.022
Compound_928	O=C1c2cc3c(Br)c(Br)c(c(c3cc2C(=O)C1c1nc2ccccc2cc1O)Br)Br	0.557	0.697	0.972	0.511	0.682	0.606	0.959	0.997	0.569	0.459	0.961
Compound_929	OC(=O)c1ccccc1OP(=O)(O)O	0.089	0.15	0.091	0.159	0.093	0.022	0.031	0.002	0.64	0.235	0.34
Compound_930	CCCCCCCCCCCCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.071	0.044	1.0	0.93	0.288	0.994	0.862
Compound_931	CCCCCC(C(=O)OCC)C(=O)OCC	0.853	0.003	0.38	0.712	0.079	0.031	0.975	0.645	0.216	0.98	0.901
Compound_932	O=CCOCc1ccccc1	0.451	0.181	0.598	0.481	0.019	0.349	0.998	0.226	0.742	0.795	0.795
Compound_933	O=N(=O)c1c(N)ccc2c1cccc2	0.995	0.7	0.994	0.633	0.75	0.127	0.993	1.0	0.721	1.0	0.946
Compound_934	CCOC(=O)C(OCC)OCC	0.654	0.019	0.358	0.628	0.038	0.089	0.912	0.601	0.339	0.991	0.826
Compound_935	CC(NC(=O)CN1CCN(CC1)Cc1nc2c(n1CCC(=O)c1ccccc1)cccc2)C	0.221	0.528	0.169	0.171	0.433	0.861	0.745	0.214	0.294	0.202	0.085
Compound_936	O=N(=O)c1ccc(cc1)c1ccccc1N(=O)=O	0.995	0.608	0.955	0.798	0.652	0.802	1.0	0.954	0.585	0.997	0.93
Compound_937	CCOCCOC(=O)CCl	0.883	0.072	0.48	0.688	0.165	0.016	0.996	0.739	0.666	0.999	0.952
Compound_938	CCOC(=O)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)/C=C/C(=O)OCC	0.944	0.63	0.943	0.821	0.652	0.94	0.997	0.903	0.707	0.988	0.941
Compound_939	OC(=O)CC(c1ccccc1)c1ccccc1	0.541	0.388	0.132	0.147	0.256	0.133	0.997	0.011	0.186	0.077	0.157
Compound_940	c1ccc(cc1)CN(c1ccccc1)c1ccccc1	0.803	0.653	0.905	0.615	0.89	0.973	0.919	0.514	0.373	0.994	0.848
Compound_941	N#Cc1ccc(cc1)C(=O)Cl	0.962	0.23	0.687	0.717	0.478	0.248	0.999	0.984	0.912	0.988	0.976
Compound_942	O=CN(c1ccccc1)c1ccccc1	0.963	0.69	0.739	0.47	0.428	0.866	0.943	0.18	0.413	0.995	0.897
Compound_943	CC(c1cc2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C)(C)C	0.715	0.658	0.312	0.583	0.99	0.996	0.266	0.607	0.929	0.997	0.949
Compound_944	Clc1ccc(c(c1)c1ccccc1)O	0.937	0.758	0.882	0.777	0.624	0.617	0.593	0.894	0.968	0.966	0.954
Compound_945	O=N(=O)c1ccc2c(c1O)cccc2	0.943	0.791	0.964	0.582	0.903	0.725	0.996	0.998	0.73	0.998	0.977
Compound_946	ONC1=c2ccccc2=NC1=O	0.245	0.685	0.751	0.454	0.144	0.327	0.82	0.568	0.609	0.417	0.531
Compound_947	O=C=NCc1cccc(c1)NC(=O)OCCOCCOC(=O)Nc1cccc(c1)CN=C=O	0.716	0.654	0.934	0.633	0.463	0.945	0.848	0.483	0.599	0.688	0.722
Compound_948	O=N(=O)c1cccc2c1ccnc2	0.871	0.681	0.956	0.529	0.099	0.261	0.485	0.853	0.83	0.995	0.933
Compound_949	O=N(=O)c1cccc2c1cccn2	0.885	0.694	0.934	0.481	0.45	0.374	0.016	0.697	0.86	0.995	0.93
Compound_950	O=N(=O)c1cccc2c1nccc2	0.802	0.656	0.946	0.519	0.338	0.137	0.053	0.876	0.552	0.988	0.947
Compound_951	OC(=O)Cc1ccc(c(c1)Cl)OCc1ccccc1	0.144	0.48	0.273	0.511	0.945	0.736	0.992	0.157	0.404	0.666	0.775
Compound_952	O=C1CCCN1CC1CC1	0.254	0.504	0.298	0.464	0.046	0.08	0.07	0.406	0.431	0.944	0.507
Compound_953	CC(c1c(Cl)cc(c(c1Cl)O)C)C	0.716	0.11	0.785	0.679	0.617	0.279	0.765	0.821	0.641	0.98	0.606
Compound_954	O=C(c1ccccc1)Oc1cccc2c1cccc2	0.879	0.736	0.876	0.686	0.871	0.562	0.993	0.693	0.87	0.969	0.839
Compound_955	CCCCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC	0.985	0.118	0.15	0.695	0.229	0.361	0.998	0.929	0.834	0.992	0.869
Compound_956	SCC(=O)Nc1ccc(cc1)Nc1ccccc1	0.758	0.555	0.912	0.552	0.379	0.883	0.984	0.275	0.708	0.594	0.964
Compound_957	Cc1cc(=O)c2c([nH]1)cccc2	0.766	0.62	0.977	0.503	0.5	0.206	0.699	0.595	0.861	0.345	0.809
Compound_958	ClC(C(=O)N=C=O)Cl	0.694	0.115	0.656	0.664	0.255	0.571	0.904	0.996	0.597	0.99	0.965
Compound_959	OCCNC(=O)N(CCCl)N=O	0.013	0.097	0.028	0.241	0.157	0.322	0.001	0.361	0.48	0.036	0.398
Compound_960	CCCCCCC1(CC)C(=O)NC(=S)NC1=O	0.389	0.447	0.119	0.347	0.037	0.351	0.014	0.137	0.416	0.72	0.348
Compound_961	CC(OC(=O)c1ccccc1O)C	0.511	0.146	0.553	0.668	0.277	0.085	0.089	0.208	0.359	0.254	0.046
Compound_962	c1ccc(nc1)Sc1nc2c(s1)cccc2	0.78	0.591	0.72	0.529	0.541	0.672	0.6	0.577	0.913	0.969	0.5
Compound_963	CCCOC(=O)c1ccccc1O	0.428	0.262	0.233	0.69	0.3	0.098	0.041	0.114	0.058	0.202	0.193
Compound_964	NC(=O)Cc1nc2c([nH]1)cccc2	0.087	0.6	0.915	0.329	0.292	0.77	0.176	0.037	0.373	0.027	0.536
Compound_965	CC(=O)Nc1c(Br)cc(cc1Br)Br	0.78	0.427	0.501	0.53	0.547	0.652	0.899	0.288	0.511	0.974	0.311
Compound_966	O=C1C=C(C)/C(=N\Nc2ccc(cc2)N(=O)=O)/C(=C1)O	0.848	0.507	0.868	0.668	0.242	0.828	0.723	0.96	0.399	0.949	0.937
Compound_967	Oc1cc(OCc2ccccc2)ccc1C(=O)c1ccccc1	0.808	0.701	0.922	0.821	0.998	0.99	0.991	0.51	0.648	0.249	0.925
Compound_968	NNC(=O)COc1ccc(cc1Br)C	0.34	0.394	0.964	0.567	0.683	0.659	0.113	0.28	0.473	0.056	0.171
Compound_969	Cc1ccc2c(c1)C(=O)C(=O)N2	0.402	0.345	0.949	0.478	0.174	0.206	0.859	0.467	0.648	0.259	0.389
Compound_970	CC(=O)Oc1c[nH]c2c1cccc2	0.521	0.51	0.96	0.552	0.45	0.563	0.088	0.695	0.927	0.499	0.772
Compound_971	CCCCCCC(OC(=O)C)CCCCCC	0.944	0.021	0.072	0.544	0.137	0.044	0.997	0.595	0.879	0.999	0.843
Compound_972	Cc1cccc(c1I)C	0.821	0.17	0.374	0.633	0.121	0.154	0.979	0.426	0.575	0.996	0.194
Compound_973	Brc1cccc(c1N)Br	0.965	0.241	0.957	0.601	0.564	0.534	0.996	0.557	0.871	0.993	0.251
Compound_974	Brc1cccc(c1O)Br	0.96	0.134	0.595	0.558	0.552	0.707	0.996	0.906	0.601	0.996	0.929
Compound_975	Oc1cc(C2CCCC2)c(cc1C1CCCC1)C1CCCC1	0.835	0.254	0.63	0.651	0.711	0.809	0.383	0.979	0.645	0.886	0.5
Compound_976	Oc1ccc2c(c1C(C)(C)C)CCCC2	0.91	0.546	0.525	0.541	0.743	0.938	0.069	0.881	0.815	0.997	0.77
Compound_977	Oc1c(cc2c(c1C1CCCC1)CCCC2)C1CCCC1	0.808	0.448	0.155	0.594	0.76	0.855	0.247	0.81	0.791	0.995	0.881
Compound_978	Cc1cc(C)c(cc1C1CCCC1)O	0.864	0.251	0.661	0.599	0.419	0.812	0.065	0.967	0.67	0.816	0.5
Compound_979	CC(c1cc(O)c(c(c1C)C)C(C)C)C	0.627	0.067	0.83	0.584	0.332	0.71	0.086	0.918	0.717	0.978	0.339
Compound_980	CC(c1c(C)cc(c(c1O)C(C)C)C)C	0.425	0.067	0.315	0.6	0.163	0.142	0.109	0.547	0.873	0.978	0.339
Compound_981	CC(c1cc(C(C)C)c(c(c1C)C(C)C)O)C	0.511	0.067	0.315	0.584	0.365	0.759	0.242	0.347	0.855	0.978	0.339
Compound_982	Oc1c(cc(c2c1CCCC2)C1CCCC1)C1CCCC1	0.782	0.46	0.165	0.603	0.76	0.855	0.247	0.741	0.764	0.992	0.721
Compound_983	Cc1cc(C)c(c(c1)O)C(C)C	0.524	0.067	0.888	0.624	0.206	0.17	0.11	0.939	0.907	0.978	0.339
Compound_984	Oc1c(ccc2c1CCCC2)C1CCCC1	0.715	0.474	0.077	0.584	0.573	0.696	0.185	0.775	0.774	0.976	0.605
Compound_985	Cc1cc(C)c(c(c1)O)C1CCCC1	0.584	0.253	0.689	0.63	0.279	0.288	0.084	0.976	0.833	0.736	0.383
Compound_986	Oc1c(C2CCCC2)c(C)cc(c1C1CCCC1)C	0.632	0.253	0.223	0.599	0.389	0.298	0.416	0.851	0.795	0.736	0.383
Compound_987	CC(c1cc(C)c(c(c1O)C(C)C)C)C	0.419	0.067	0.315	0.6	0.268	0.66	0.085	0.353	0.878	0.978	0.339
Compound_988	Cc1c(cc(c(c1C1CCCC1)O)C1CCCC1)C1CCCC1	0.716	0.277	0.223	0.593	0.638	0.81	0.354	0.682	0.77	0.851	0.354
Compound_989	CC(Cc1ccc(c2c1cccc2)C)C	0.747	0.499	0.787	0.58	0.147	0.127	0.801	0.925	0.857	0.998	0.802
Compound_990	Cc1c(N(=O)=O)c(C)cc(c1N(=O)=O)C	0.937	0.27	0.893	0.57	0.141	0.122	0.992	0.977	0.743	0.996	0.888
Compound_991	CC/C=C/CCc1ccc(o1)C	0.362	0.216	0.555	0.589	0.039	0.235	0.976	0.894	0.838	0.999	0.953
Compound_992	CC(=O)Nc1ccc(c(c1)N(=O)=O)N	0.775	0.189	0.74	0.56	0.558	0.191	0.797	0.842	0.732	0.752	0.272
Compound_993	Ic1c(I)c(I)c(c(c1I)I)I	0.916	0.142	0.848	0.601	0.248	0.663	0.997	0.911	0.707	0.999	0.316
Compound_994	[O-]C(=O)c1ccc(cc1)N1N=C(CC1=O)C	0.636	0.358	0.802	0.315	0.07	0.614	0.859	0.107	0.41	0.011	0.307
Compound_995	CCNc1ccc(cc1C)[N+]#N	0.464	0.306	0.964	0.508	0.043	0.298	0.022	0.121	0.578	0.942	0.623
Compound_996	ClCCOP(=O)(OCCCl)Cl	0.913	0.326	0.535	0.63	0.088	0.056	0.977	0.995	0.932	0.964	0.661
Compound_997	Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O	0.943	0.651	0.969	0.649	0.905	0.898	0.984	0.979	0.711	0.99	0.838
Compound_998	C#CCCC(=O)[O-]	0.775	0.108	0.096	0.29	0.053	0.095	0.985	0.326	0.317	0.275	0.797
Compound_999	CN1CCCC(C1)CN1c2ccccc2Sc2c1cccc2	0.04	0.661	0.097	0.144	0.905	0.095	0.028	0.016	0.199	0.01	0.137
Compound_1000	COC(=O)C(C(=O)OC)C	0.792	0.017	0.303	0.537	0.054	0.02	0.784	0.765	0.606	0.131	0.822