Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	O=c1[nH]c2c(o1)cc(cc2)S(=O)(=O)N	0.05	0.323	0.016	0.179	0.065	0.528	0.009	0.011	0.267	0.033	0.2
Compound_2	Clc1ccc2c(c1)oc(=S)[nH]2	0.629	0.47	0.804	0.479	0.356	0.397	0.734	0.11	0.906	0.999	0.818
Compound_3	CCOc1ccc2c(c1)cccn2	0.581	0.761	0.956	0.636	0.37	0.667	0.043	0.657	0.643	0.954	0.992
Compound_4	OC(=O)Cn1cncc1	0.128	0.195	0.222	0.286	0.476	0.04	0.002	0.056	0.345	0.001	0.207
Compound_5	N#Cc1ccc(c(c1)C)C	0.923	0.134	0.789	0.611	0.41	0.035	0.956	0.493	0.797	0.904	0.773
Compound_6	Clc1cncc(c1N)Cl	0.208	0.345	0.889	0.558	0.168	0.133	0.098	0.215	0.96	0.964	0.041
Compound_7	CCCCCCCC(=O)NCCCN(C)C	0.232	0.11	0.0	0.095	0.003	0.038	0.005	0.036	0.411	0.201	0.172
Compound_8	CCCCCCCCCC(=O)NCCCN(C)C	0.258	0.11	0.0	0.095	0.003	0.109	0.026	0.036	0.412	0.201	0.172
Compound_9	OC(=O)c1cc(N(=O)=O)c(c(c1)S(=O)(=O)Cl)Cl	0.552	0.365	0.482	0.488	0.519	0.628	0.431	0.992	0.399	0.832	0.605
Compound_10	OC(=O)c1cc(N(=O)=O)c(c(c1)S(=O)(=O)N)Cl	0.292	0.295	0.014	0.199	0.486	0.63	0.03	0.495	0.366	0.146	0.477
Compound_11	CC(C1CCC(CC1)C(C)C)C	0.99	0.106	0.161	0.477	0.142	0.032	0.912	0.483	0.766	0.996	0.263
Compound_12	CCCCCCC(=O)OCCS	0.696	0.046	0.107	0.716	0.135	0.188	0.995	0.719	0.43	0.993	0.816
Compound_13	CCCCCCCCC(=O)OOC(C)(C)C	0.964	0.036	0.126	0.574	0.078	0.035	0.908	0.96	0.165	0.99	0.766
Compound_14	CC(OC(=O)c1ccc(c(c1)N(=O)=O)C)C	0.487	0.362	0.942	0.665	0.191	0.309	0.987	0.31	0.461	0.921	0.842
Compound_15	COc1ccc(c(c1)C(=O)[O-])Br	0.826	0.18	0.843	0.466	0.566	0.653	0.889	0.173	0.494	0.913	0.766
Compound_16	O=CNc1ccc(cc1Cl)Cl	0.897	0.406	0.94	0.718	0.228	0.414	0.32	0.971	0.581	0.993	0.797
Compound_17	CCOc1cccc(c1)C=O	0.325	0.164	0.572	0.673	0.139	0.234	0.624	0.754	0.218	0.735	0.531
Compound_18	CCCCc1ccc(cc1O)NC(=O)C	0.652	0.42	0.596	0.478	0.743	0.136	0.947	0.151	0.685	0.034	0.124
Compound_19	COc1ccc(cc1N(=O)=O)S(=O)(=O)N	0.642	0.297	0.111	0.308	0.305	0.616	0.238	0.146	0.427	0.048	0.468
Compound_20	Cc1ccc(cc1)S(=O)(=O)N1CCC(CC1)(c1ccccc1)C(=O)c1ccccc1	0.151	0.491	0.057	0.49	0.534	0.499	0.074	0.049	0.42	0.019	0.157
Compound_21	[S-]c1cccc(c1)N	0.792	0.212	0.955	0.618	0.171	0.524	0.977	0.991	0.85	0.997	0.786
Compound_22	Nc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1	0.876	0.718	0.943	0.549	0.982	0.992	0.992	0.856	0.742	0.942	0.917
Compound_23	O=Cc1cn(c2c1cccc2)C(=O)C	0.483	0.532	0.755	0.548	0.077	0.307	0.281	0.416	0.928	0.511	0.685
Compound_24	N#N=N[C@@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.633	0.666	0.003	0.339	0.357	0.238	0.004	0.092	0.038	0.023	0.201
Compound_25	O=C1SCC(=O)N1	0.067	0.36	0.308	0.281	0.073	0.067	0.147	0.183	0.219	0.297	0.39
Compound_26	COC(=O)c1ccc(c(c1)C(=O)OC)OC	0.491	0.18	0.945	0.623	0.154	0.307	0.29	0.005	0.79	0.103	0.387
Compound_27	CCC(=O)c1c(O)cc(cc1O)O	0.902	0.225	0.606	0.549	0.609	0.844	0.783	0.216	0.298	0.624	0.087
Compound_28	c1ccc(cc1)Nc1ccncc1	0.435	0.817	0.747	0.586	0.204	0.412	0.024	0.626	0.904	0.96	0.629
Compound_29	CSc1c(Cl)c(Cl)nc(c1Cl)Cl	0.55	0.379	0.923	0.643	0.45	0.675	0.998	0.352	0.865	0.838	0.286
Compound_30	ClC(=O)C(=O)c1c[nH]c2c1cccc2	0.43	0.547	0.985	0.576	0.457	0.623	0.263	0.992	0.493	0.549	0.99
Compound_31	OC(=O)COc1ccc(cc1)N	0.31	0.386	0.211	0.274	0.395	0.45	0.735	0.056	0.462	0.005	0.292
Compound_32	CCC(=O)Nc1cccc(c1)N	0.531	0.222	0.584	0.572	0.054	0.09	0.826	0.284	0.138	0.054	0.333
Compound_33	OCc1ccc(cc1N(=O)=O)Cl	0.842	0.126	0.761	0.681	0.602	0.221	0.978	0.708	0.525	0.336	0.886
Compound_34	Oc1ccc(cc1)C(c1ccc(c(c1)C(c1ccc(cc1)O)(C)C)O)(C)C	0.956	0.533	0.835	0.666	0.987	1.0	0.372	0.973	0.76	0.992	0.92
Compound_35	OC(=O)c1c(C(=O)O)c(ccc1N(=O)=O)N(=O)=O	0.784	0.188	0.502	0.377	0.205	0.194	0.955	0.988	0.446	0.654	0.89
Compound_36	S=c1[nH]cccc1O	0.155	0.398	0.117	0.49	0.327	0.318	0.692	0.055	0.805	0.583	0.745
Compound_37	Clc1ccc(cc1)Nc1ccccc1N(=O)=O	0.994	0.558	0.875	0.633	0.775	0.286	0.979	0.995	0.599	1.0	0.967
Compound_38	c1ccc2c(c1)c1ccccc1nn2	0.893	0.732	0.975	0.622	0.705	0.588	0.996	0.227	0.95	0.66	0.943
Compound_39	CCC(=O)Cc1ccc2c(c1)OCO2	0.578	0.267	0.973	0.577	0.131	0.563	0.974	0.913	0.185	0.942	0.82
Compound_40	Cc1[nH]cnc1C	0.533	0.325	0.512	0.342	0.153	0.795	0.002	0.655	0.553	0.198	0.789
Compound_41	c1ccc2c(c1)ccc1c2nccc1	0.878	0.598	0.879	0.544	0.308	0.159	0.912	0.698	0.918	0.987	0.941
Compound_42	O=CNNC(=S)N	0.203	0.105	0.511	0.378	0.228	0.184	0.005	0.373	0.767	0.674	0.272
Compound_43	CC(=O)NNC(=S)N	0.134	0.104	0.822	0.411	0.062	0.092	0.193	0.177	0.625	0.527	0.233
Compound_44	Nc1nsc2c1cccc2	0.598	0.652	0.978	0.596	0.129	0.628	0.792	0.828	0.949	0.86	0.188
Compound_45	N#CC1(O)CC(C)(C)NC(C1)(C)C	0.114	0.298	0.027	0.396	0.066	0.067	0.007	0.174	0.346	0.275	0.334
Compound_46	Brc1ccc(cc1)S(=O)(=O)c1ccccc1	0.867	0.672	0.502	0.665	0.415	0.575	0.991	0.654	0.55	0.994	0.493
Compound_47	COC(=O)c1ccc(c(c1)C(=O)OC)C	0.632	0.07	0.909	0.56	0.058	0.12	0.985	0.005	0.784	0.337	0.363
Compound_48	COc1cc(OC)ccc1NC(=O)C	0.263	0.386	0.847	0.535	0.285	0.06	0.076	0.02	0.702	0.133	0.199
Compound_49	O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O	0.893	0.764	0.961	0.718	0.473	0.92	0.942	0.985	0.736	0.978	0.995
Compound_50	CCN(c1ccc(c(c1)O)C(=O)O)CC	0.239	0.664	0.148	0.455	0.602	0.05	0.673	0.51	0.246	0.021	0.245
Compound_51	CN(c1ccc(c(c1)O)C(=O)O)C	0.519	0.476	0.253	0.416	0.653	0.062	0.602	0.432	0.259	0.04	0.21
Compound_52	Cc1ccc(c(c1)N)C(=O)O	0.264	0.303	0.357	0.205	0.174	0.265	0.955	0.024	0.684	0.014	0.486
Compound_53	N1CCC(CC1)Nc1ccccc1	0.17	0.304	0.308	0.293	0.088	0.207	0.0	0.384	0.415	0.023	0.063
Compound_54	C1CCc2c(C1)[nH]nc2	0.418	0.355	0.074	0.411	0.542	0.62	0.02	0.097	0.758	0.109	0.273
Compound_55	COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N	0.676	0.727	0.949	0.768	0.901	0.641	0.996	0.884	0.706	0.646	0.992
Compound_56	CC(=C)Cc1ccc(cc1)Cl	0.86	0.459	0.627	0.622	0.309	0.392	0.997	0.836	0.78	0.997	0.361
Compound_57	OCCCC(OC)OC	0.53	0.052	0.095	0.475	0.021	0.045	0.952	0.343	0.086	0.018	0.271
Compound_58	CCCCCCCCCC(=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_59	CCc1ccc(o1)C=O	0.385	0.129	0.606	0.455	0.001	0.073	0.93	0.971	0.78	0.922	0.747
Compound_60	CCC(=C)Br	0.91	0.267	0.287	0.644	0.237	0.004	0.996	0.99	0.912	1.0	0.915
Compound_61	N#CC12CC3CC(C2)CC(C1)C3	0.996	0.397	0.103	0.389	0.819	0.545	0.332	0.87	0.306	0.994	0.917
Compound_62	CC(COC1=CC(=O)CCC1)C	0.8	0.352	0.106	0.554	0.216	0.242	0.79	0.629	0.347	0.997	0.56
Compound_63	COc1c(Cl)cc(c(c1C(=O)O)Cl)Cl	0.373	0.178	0.255	0.543	0.719	0.596	0.757	0.695	0.521	0.64	0.245
Compound_64	OC(=O)CCOc1ccc(cc1C)Cl	0.111	0.289	0.602	0.557	0.247	0.089	0.028	0.244	0.405	0.262	0.06
Compound_65	OC(=O)c1c(O)ccc2c1[nH]c1c2cccc1	0.282	0.663	0.682	0.384	0.929	0.678	0.966	0.719	0.411	0.124	0.851
Compound_66	CCCCN1CCC(=O)CC1	0.449	0.271	0.064	0.157	0.008	0.039	0.003	0.145	0.45	0.758	0.101
Compound_67	CC(=O)c1cc(ccc1Cl)N(=O)=O	0.983	0.211	0.788	0.729	0.52	0.45	0.997	0.9	0.543	0.998	0.857
Compound_68	CNC=C	0.207	0.081	0.082	0.341	0.056	0.006	0.001	0.255	0.705	0.932	0.713
Compound_69	OCCNc1nc(nc(n1)NCCO)Nc1ccccc1	0.854	0.573	0.853	0.385	0.253	0.598	0.001	0.751	0.624	0.015	0.604
Compound_70	CC(Br)(Cl)C	0.919	0.117	0.721	0.63	0.222	0.029	0.998	0.905	0.902	0.995	0.909
Compound_71	BrCc1ccc2c(c1)c(=O)c1c(s2)cccc1	0.757	0.717	0.98	0.662	0.629	0.805	0.984	0.986	0.802	0.996	0.951
Compound_72	CCOCCOc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N	0.493	0.783	0.99	0.744	0.947	0.956	0.954	0.995	0.426	0.287	0.981
Compound_73	CCCCCCCCCCCCOc1ccc(cc1)C(=O)O	0.758	0.27	0.209	0.403	0.88	0.856	0.973	0.59	0.39	0.598	0.603
Compound_74	COc1ccc(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C	0.276	0.413	0.609	0.559	0.163	0.173	0.016	0.044	0.766	0.045	0.14
Compound_75	O=N(=O)c1cccc(c1)C(C)(C)C	0.962	0.326	0.768	0.623	0.31	0.347	0.974	0.833	0.814	0.876	0.905
Compound_76	CCc1ccc(cc1)N=C=O	0.704	0.454	0.826	0.647	0.332	0.762	0.998	0.686	0.882	0.83	0.655
Compound_77	O=N(=O)c1c(C)ccc2c1cccn2	0.819	0.707	0.941	0.499	0.546	0.241	0.075	0.664	0.728	0.988	0.943
Compound_78	OCCCCCCCCCl	0.963	0.197	0.115	0.637	0.371	0.387	0.941	0.454	0.06	0.95	0.828
Compound_79	BrCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.063	0.416	0.067	0.393	0.207	0.243	0.0	0.459	0.504	0.002	0.128
Compound_80	BrCCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.058	0.416	0.044	0.4	0.254	0.259	0.0	0.767	0.504	0.002	0.128
Compound_81	OCCCC(=O)NCCNCCNC(=O)CCCO	0.005	0.043	0.001	0.146	0.024	0.051	0.0	0.008	0.266	0.013	0.183
Compound_82	CCN(C(=O)CCl)CC	0.296	0.169	0.25	0.655	0.28	0.029	0.73	0.993	0.451	0.912	0.898
Compound_83	N#Cc1cc(Br)c(c(c1)Br)OC(=O)C	0.929	0.205	0.802	0.73	0.686	0.894	0.879	0.895	0.569	0.878	0.739
Compound_84	NCCCN1CCCC1	0.064	0.294	0.007	0.115	0.011	0.024	0.002	0.128	0.28	0.088	0.072
Compound_85	CCOc1ccccc1N=C=S	0.569	0.36	0.898	0.623	0.17	0.341	0.94	0.703	0.468	0.957	0.892
Compound_86	S=C=Nc1cc(Cl)c(cc1Cl)Cl	0.891	0.376	0.898	0.744	0.1	0.573	0.999	0.998	0.74	0.998	0.911
Compound_87	S=C=Nc1ccc(cc1C)Cl	0.721	0.343	0.952	0.722	0.4	0.655	1.0	0.735	0.878	0.997	0.821
Compound_88	OCc1cc(Br)ccc1O	0.601	0.256	0.887	0.685	0.591	0.595	0.362	0.701	0.446	0.709	0.468
Compound_89	OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O	0.485	0.706	0.027	0.458	0.869	0.669	0.972	0.098	0.637	0.841	0.335
Compound_90	CC(CCOC(=O)COc1cc(Cl)c(cc1Cl)Cl)C	0.36	0.174	0.946	0.784	0.458	0.149	0.944	0.989	0.418	0.998	0.224
Compound_91	FC(COS(=O)(=O)C(Cl)(Cl)Cl)(F)F	0.844	0.174	0.146	0.531	0.126	0.436	0.914	0.931	0.271	0.972	0.315
Compound_92	O=C1OC2(c3c1cccc3)c1cc(Cl)c(c(c1Oc1c2cc(Cl)c(c1Cl)O)Cl)O	0.65	0.374	0.903	0.623	0.852	0.743	0.987	0.302	0.458	0.976	0.98
Compound_93	Oc1cc2cccc3c2c(c1)c(=O)[nH]c3=O	0.566	0.827	0.814	0.457	0.776	0.958	0.904	0.899	0.587	0.366	0.588
Compound_94	O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1Cl)O)Cl)O	0.565	0.374	0.877	0.662	0.95	0.764	0.981	0.325	0.453	0.976	0.98
Compound_95	COc1ccc(cc1)COC(=O)Oc1cc(Cl)c(cc1Cl)Cl	0.683	0.485	0.865	0.795	0.722	0.583	0.925	0.716	0.564	0.914	0.203
Compound_96	OCc1ccc(c(c1)N(=O)=O)CO	0.682	0.197	0.666	0.595	0.275	0.406	0.934	0.666	0.565	0.254	0.9
Compound_97	CC(=O)Oc1c(Br)cc(cc1C(=S)Nc1ccc(cc1)Br)Cl	0.838	0.623	0.608	0.63	0.686	0.653	0.99	0.627	0.501	0.997	0.784
Compound_98	CCn1/c(=C/C=C\2/SC(=S)N(C2=O)CC(=O)O)/oc2c1cccc2	0.487	0.486	0.13	0.398	0.28	0.361	0.793	0.204	0.898	0.906	0.364
Compound_99	OC(=O)COCCOCC(=O)O	0.466	0.066	0.026	0.244	0.049	0.116	0.068	0.406	0.239	0.31	0.584
Compound_100	CC(=NN(C(=S)N)C)C	0.078	0.075	0.659	0.477	0.029	0.167	0.077	0.209	0.806	0.895	0.429
Compound_101	OC(=O)Cc1[nH]nc(c1C(=O)N)N	0.064	0.421	0.011	0.216	0.339	0.616	0.113	0.002	0.356	0.002	0.41
Compound_102	Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1C)C	0.066	0.196	0.016	0.087	0.179	0.37	0.026	0.008	0.069	0.001	0.132
Compound_103	CC1CS(=O)(=O)CCN1/N=C/c1ccc(o1)N(=O)=O	0.053	0.523	0.042	0.375	0.412	0.593	0.007	0.977	0.405	0.285	0.342
Compound_104	NC(=O)CCCNC(=N)N	0.016	0.081	0.019	0.161	0.009	0.334	0.0	0.011	0.292	0.001	0.072
Compound_105	OS(=O)(=O)c1cccc2c1cccn2	0.624	0.376	0.883	0.497	0.546	0.635	0.076	0.562	0.455	0.582	0.284
Compound_106	NC(=O)NCCNCCNC(=O)N	0.022	0.035	0.003	0.171	0.019	0.009	0.0	0.005	0.16	0.016	0.129
Compound_107	Cc1ccc(cc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.569	0.611	0.889	0.566	0.969	0.727	0.999	0.452	0.894	0.965	0.72
Compound_108	CNC(=O)OCc1cccc(c1Cl)Cl	0.206	0.328	0.651	0.32	0.242	0.218	0.047	0.988	0.57	0.439	0.194
Compound_109	Cc1ccc2c(c1C)C=CC2	0.751	0.289	0.919	0.705	0.113	0.02	0.967	0.901	0.986	0.992	0.71
Compound_110	Cc1ccc2c(c1C)CC=C2	0.779	0.303	0.911	0.664	0.113	0.02	0.967	0.849	0.986	0.986	0.739
Compound_111	O=C1c2cccc(c2C=CC1=N#N)S(=O)(=O)Oc1ccccc1	0.79	0.58	0.8	0.765	0.508	0.856	0.899	0.849	0.427	0.278	0.195
Compound_112	c1ccc2c(c1)ccc1c2cco1	0.655	0.68	0.91	0.586	0.112	0.822	0.943	0.173	0.721	0.999	0.934
Compound_113	CCS(=O)(=O)c1ccc(c(c1)N(=O)=O)N	0.882	0.253	0.617	0.55	0.475	0.505	0.391	0.425	0.362	0.765	0.48
Compound_114	CCN(c1ccc(cc1)C(c1ccc(cc1)N(CC)CC)(c1ccccc1)c1ccccc1)CC	0.845	0.729	0.846	0.519	0.973	0.992	0.945	0.727	0.687	0.879	0.632
Compound_115	CCc1ccccc1NS(=O)(=O)C1=CC(=N#N)C=CC1=NS(=O)(=O)c1ccc(cc1)C	0.393	0.378	0.864	0.67	0.789	0.716	0.752	0.925	0.396	0.303	0.274
Compound_116	CCCCCCCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	0.042	0.244	0.011	0.286	0.022	0.011	0.001	0.011	0.22	0.153	0.036
Compound_117	ClN1CCOCC1	0.116	0.306	0.268	0.548	0.02	0.015	0.031	0.499	0.47	0.712	0.493
Compound_118	N#Cc1cc(cc(c1)C(=O)O)C(=O)O	0.683	0.157	0.099	0.373	0.314	0.092	0.623	0.769	0.693	0.009	0.74
Compound_119	CCN1C(=S)S/C(=C/C=c/2\ccc3c(n2CC)cccc3)/C1=O	0.613	0.654	0.069	0.633	0.272	0.8	0.978	0.435	0.545	0.269	0.388
Compound_120	Brc1cc(cc(c1)C(=O)[O-])C(=O)[O-]	0.931	0.123	0.809	0.507	0.555	0.321	0.956	0.635	0.511	0.883	0.64
Compound_121	CC(=O)Nc1ccc(cc1Br)Br	0.844	0.427	0.868	0.653	0.561	0.652	0.934	0.469	0.537	0.974	0.311
Compound_122	c1ccc(cc1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1ccccc1	0.953	0.755	0.932	0.602	0.994	0.854	0.999	0.798	0.713	0.841	0.892
Compound_123	Clc1cc(Cl)c(c(c1)S(=O)(=O)Cl)O	0.808	0.409	0.829	0.699	0.828	0.78	0.962	0.985	0.801	0.89	0.523
Compound_124	O=C(c1cc(c(cc1N)Cl)S(=O)(=O)N)Nc1ccccc1C	0.237	0.357	0.075	0.339	0.5	0.601	0.443	0.185	0.336	0.494	0.359
Compound_125	O=C(C(C)(C)C)OOC(c1ccccc1)(C)C	0.669	0.138	0.642	0.541	0.114	0.088	0.919	0.429	0.282	0.745	0.39
Compound_126	CCOc1c(Cl)cc(cc1Cl)Cl	0.737	0.188	0.84	0.733	0.118	0.259	0.994	0.64	0.594	0.995	0.852
Compound_127	CCOC(=O)c1ccc2c(c1)COC2=O	0.47	0.253	0.983	0.631	0.17	0.171	0.988	0.006	0.522	0.876	0.822
Compound_128	OC1CCCC(CCC1)O	0.868	0.137	0.061	0.505	0.143	0.077	0.905	0.363	0.28	0.351	0.424
Compound_129	COC(=O)OCCN(c1cc(ccc1OC)NC(=O)C)CCOC(=O)OC	0.251	0.435	0.653	0.533	0.193	0.312	0.016	0.044	0.7	0.068	0.544
Compound_130	COC(=O)OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCOC(=O)OC	0.749	0.763	0.716	0.562	0.69	0.652	0.161	0.396	0.623	0.88	0.595
Compound_131	COC(=O)C(Br)(C)C	0.807	0.018	0.331	0.687	0.586	0.086	0.992	0.985	0.715	0.93	0.918
Compound_132	O=C(N1CCCCC1)CCCCc1ccc2c(c1)OCO2	0.317	0.656	0.962	0.565	0.024	0.811	0.532	0.665	0.391	0.599	0.225
Compound_133	c1ccc2c(c1)c1sccc1cc2	0.959	0.745	0.91	0.572	0.449	0.573	0.997	0.653	0.972	0.999	0.087
Compound_134	CC(CCOc1ccc(cc1)C)C	0.588	0.227	0.939	0.685	0.257	0.774	0.474	0.686	0.112	0.727	0.259
Compound_135	OC(=O)CCC(Cl)(Cl)Cl	0.576	0.056	0.153	0.442	0.17	0.218	0.992	0.837	0.054	0.071	0.593
Compound_136	CC(=O)Oc1ccc(cc1)C(=O)O	0.389	0.114	0.148	0.322	0.752	0.404	0.795	0.125	0.355	0.052	0.076
Compound_137	NC(=O)CC(=O)O	0.026	0.047	0.006	0.058	0.062	0.024	0.259	0.012	0.431	0.001	0.105
Compound_138	O=CCC(=O)C(C)(C)C	0.864	0.024	0.205	0.408	0.05	0.368	0.946	0.034	0.354	0.453	0.93
Compound_139	CC(=O)OCC(=O)C1=CCC2C1(C)CC=C1C2CCC2=CC(=O)CCC12C	0.913	1.0	0.073	0.808	0.697	0.683	0.426	0.523	0.081	0.933	0.095
Compound_140	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C	0.151	0.331	0.039	0.738	0.063	0.052	0.929	0.093	0.121	0.03	0.205
Compound_141	CCOC(=O)c1cccn1C	0.149	0.415	0.547	0.465	0.088	0.159	0.105	0.075	0.482	0.064	0.67
Compound_142	ClCc1cc2OCOc2cc1Cl	0.727	0.302	0.911	0.726	0.568	0.684	0.961	0.876	0.586	0.997	0.823
Compound_143	C/C=C/C(=O)OOC(C)(C)C	0.925	0.057	0.374	0.617	0.458	0.062	0.926	0.996	0.934	0.99	0.817
Compound_144	CC(Nc1cccc(c1)O)C	0.488	0.28	0.93	0.482	0.422	0.036	0.007	0.883	0.02	0.311	0.687
Compound_145	CCOC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl	0.065	0.435	0.611	0.706	0.142	0.274	0.002	0.275	0.23	0.062	0.296
Compound_146	CCOC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F	0.114	0.489	0.353	0.738	0.076	0.19	0.139	0.69	0.227	0.014	0.198
Compound_147	CCN(CCOC1(CCNCC1)c1ccccc1)CC	0.015	0.423	0.007	0.121	0.009	0.017	0.0	0.079	0.114	0.076	0.123
Compound_148	CN1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]c(=C1C=CC(=O)C=C1)[nH]2	0.396	0.623	0.952	0.389	0.678	0.719	0.752	0.634	0.465	0.009	0.165
Compound_149	CCOc1ccc(cc1)c1nc2c([nH]1)cc(cc2)c1nc2c([nH]1)cc(cc2)N1CCN(CC1)C	0.227	0.698	0.752	0.424	0.688	0.692	0.986	0.554	0.418	0.868	0.765
Compound_150	c1ccc2c(c1)n1cccc1cn2	0.605	0.633	0.678	0.511	0.228	0.542	0.389	0.214	0.715	0.938	0.894
Compound_151	S=c1[nH]c(c([nH]1)c1ccccc1)c1ccccc1	0.376	0.649	0.5	0.613	0.018	0.97	0.618	0.333	0.935	0.603	0.896
Compound_152	Oc1ccc(c(c1)C(C)C)O	0.752	0.122	0.837	0.687	0.516	0.034	0.487	0.917	0.491	0.897	0.382
Compound_153	ClCc1c(C)cc(c(c1C)O)C(C)(C)C	0.551	0.17	0.414	0.672	0.742	0.946	0.359	0.968	0.985	0.88	0.749
Compound_154	OCc1cccc(c1)N(C)C	0.321	0.419	0.906	0.484	0.045	0.117	0.244	0.359	0.468	0.039	0.451
Compound_155	CS(=O)(=O)c1ccc2c(c1)Nc1c(S2)cccc1	0.364	0.534	0.285	0.461	0.6	0.222	0.169	0.019	0.413	0.784	0.156
Compound_156	Oc1ccc(c(c1)O)C(C)C	0.868	0.188	0.742	0.67	0.648	0.557	0.536	0.785	0.412	0.783	0.195
Compound_157	CCCCCCCC(=O)OCCOc1ccccc1	0.647	0.211	0.652	0.788	0.476	0.059	0.993	0.86	0.496	0.996	0.468
Compound_158	CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O	0.869	0.428	0.048	0.469	0.527	0.114	0.312	0.724	0.156	0.803	0.571
Compound_159	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)c1ccccc1C(=O)O)CCNC(=O)CCCCCCCCCCCCCCCCC	0.043	0.285	0.013	0.229	0.017	0.19	0.004	0.044	0.394	0.012	0.065
Compound_160	Cc1cccc(c1)N/C=C/C=Nc1cccc(c1)C	0.119	0.657	0.986	0.643	0.207	0.509	0.263	0.896	0.806	0.936	0.738
Compound_161	COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.693	0.839	0.977	0.785	0.955	0.882	0.998	0.905	0.665	0.584	0.988
Compound_162	CC(OCc1ccccc1)OCc1ccccc1	0.362	0.633	0.662	0.564	0.152	0.839	0.995	0.601	0.629	0.991	0.787
Compound_163	Clc1ccc2c(c1)C(=O)c1ccccc1CO2	0.723	0.626	0.919	0.736	0.62	0.565	0.874	0.934	0.578	0.987	0.994
Compound_164	CCCCOc1ccc(cc1)NC(=O)C	0.215	0.416	0.386	0.497	0.458	0.566	0.061	0.079	0.577	0.024	0.231
Compound_165	Clc1ccc(cc1)CSCc1ccc(cc1)Cl	0.733	0.541	0.575	0.601	0.838	0.819	0.997	0.227	0.624	0.998	0.797
Compound_166	CC(CCC(N)(C)C)(N)C	0.197	0.025	0.123	0.392	0.009	0.043	0.075	0.014	0.766	0.083	0.106
Compound_167	c1ccc(cc1)P(c1ccccc1)CCP(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1	0.47	0.45	0.429	0.471	0.984	0.636	0.999	0.703	0.892	0.998	0.794
Compound_168	CCOC(=O)CCNCc1ccccc1	0.028	0.217	0.182	0.464	0.013	0.047	0.002	0.021	0.194	0.271	0.085
Compound_169	O=C(C(=C)C)NCNC(=O)C(=C)C	0.336	0.158	0.192	0.366	0.091	0.007	0.002	0.568	0.495	0.446	0.747
Compound_170	Clc1ccccc1c1noc(c1C(=O)O)C	0.437	0.526	0.824	0.482	0.885	0.557	0.449	0.109	0.805	0.174	0.606
Compound_171	CCC(=O)Oc1ccccc1Br	0.822	0.174	0.717	0.698	0.576	0.549	0.898	0.785	0.347	0.978	0.555
Compound_172	CCC(=O)Oc1ccc(cc1)Br	0.78	0.151	0.683	0.694	0.616	0.567	0.898	0.342	0.316	0.908	0.392
Compound_173	NNC(=O)c1cccs1	0.422	0.384	0.908	0.325	0.219	0.638	0.961	0.846	0.502	0.205	0.209
Compound_174	CCNc1nc(=S)nc([nH]1)N(CC)CC	0.124	0.344	0.042	0.324	0.028	0.186	0.0	0.07	0.628	0.67	0.383
Compound_175	Clc1ccc(c2c1snn2)Cl	0.626	0.602	0.976	0.566	0.688	0.658	0.996	0.364	0.965	0.817	0.489
Compound_176	COc1ccc(cc1)C(=S)N	0.565	0.155	0.357	0.597	0.021	0.883	0.835	0.003	0.945	0.89	0.197
Compound_177	CC(=O)Nc1cc(Cl)c(cc1Cl)Cl	0.872	0.444	0.815	0.618	0.122	0.623	0.999	0.794	0.477	0.984	0.564
Compound_178	O=C(c1ccccc1O)NNC(=O)c1ccccc1O	0.447	0.742	0.737	0.551	0.252	0.883	0.801	0.246	0.643	0.884	0.248
Compound_179	OC(=O)c1ncnc2c1[nH]cn2	0.207	0.467	0.469	0.321	0.277	0.582	0.004	0.479	0.399	0.054	0.484
Compound_180	N#[N+]c1ccc(cc1)Nc1ccccc1	0.982	0.797	0.946	0.615	0.492	0.891	0.998	0.845	0.96	0.998	0.945
Compound_181	CCOc1ccc(cc1)C(=O)OC	0.6	0.118	0.907	0.691	0.546	0.469	0.822	0.155	0.649	0.355	0.234
Compound_182	Nc1cc(N(=O)=O)c(c2c1C(=O)c1ccccc1C2=O)N	0.87	0.71	0.968	0.655	0.802	0.264	0.983	0.987	0.56	0.976	0.966
Compound_183	OC(c1ccc(cc1)Nc1ccccc1)(c1ccc(cc1)Nc1ccccc1)c1ccc(cc1)Nc1ccccc1	0.764	0.736	0.462	0.505	0.984	0.947	0.988	0.722	0.671	0.284	0.998
Compound_184	NCCc1cc(OC)c2c(c1)OCO2	0.184	0.396	0.33	0.58	0.04	0.228	0.015	0.026	0.444	0.042	0.236
Compound_185	CCCCCC(CCCCC)O	0.924	0.036	0.059	0.567	0.066	0.06	0.908	0.622	0.342	0.972	0.523
Compound_186	Oc1ccc2c(c1)c(C)cc(=O)o2	0.163	0.71	0.916	0.47	0.492	0.738	0.626	0.752	0.747	0.978	0.703
Compound_187	CSCCl	0.837	0.125	0.626	0.604	0.401	0.087	0.988	0.993	0.907	0.995	0.867
Compound_188	C=CCC1(CC)C(=O)NC(=O)NC1=O	0.185	0.294	0.137	0.37	0.176	0.057	0.004	0.962	0.255	0.094	0.244
Compound_189	CCN(S(=O)(=O)C)CC	0.184	0.216	0.177	0.496	0.019	0.072	0.114	0.657	0.367	0.956	0.487
Compound_190	CC(c1c(O)c(cc2c1C(C)(C)CC2)C(C)C)C	0.639	0.503	0.175	0.579	0.649	0.972	0.018	0.532	0.743	0.975	0.768
Compound_191	C1CCC(CC1)Nc1cccc2c1cccc2	0.588	0.348	0.892	0.48	0.468	0.687	0.921	0.94	0.639	0.939	0.443
Compound_192	S=c1nc(N)c2c(n1)[nH][nH]c2	0.169	0.55	0.328	0.535	0.344	0.659	0.011	0.072	0.832	0.042	0.562
Compound_193	O=CC(C1CC1)C1CC1	0.929	0.254	0.15	0.465	0.336	0.334	0.983	0.726	0.645	0.999	0.952
Compound_194	COC(=O)Cc1ccc(cc1)C	0.22	0.13	0.564	0.559	0.028	0.032	0.993	0.634	0.533	0.176	0.155
Compound_195	COC(=O)Cc1ccc(cc1)OC	0.222	0.108	0.604	0.674	0.155	0.249	0.972	0.101	0.5	0.138	0.098
Compound_196	OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.287	0.464	0.396	0.169	0.4	0.547	0.005	0.027	0.345	0.017	0.326
Compound_197	CCOC1(OCC)CCCC1	0.779	0.354	0.513	0.461	0.129	0.168	0.994	0.787	0.375	0.997	0.883
Compound_198	Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C	0.734	0.267	0.908	0.559	0.082	0.178	0.42	0.125	0.838	0.712	0.427
Compound_199	N#CC1(O)CCN(CC1)CCc1ccccc1	0.058	0.353	0.052	0.101	0.118	0.11	0.0	0.03	0.444	0.106	0.471
Compound_200	Nc1ncnc2c1cn[nH]2	0.123	0.671	0.976	0.458	0.335	0.738	0.001	0.406	0.892	0.079	0.339
Compound_201	OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)CCC#N	0.766	0.605	0.017	0.497	0.716	0.569	0.162	0.786	0.469	0.344	0.629
Compound_202	OCCc1ccc(c(c1)OC)O	0.343	0.114	0.875	0.569	0.607	0.035	0.741	0.453	0.166	0.471	0.289
Compound_203	NCC1(O)CCN(CC1)CCc1ccccc1	0.007	0.343	0.023	0.112	0.006	0.052	0.0	0.048	0.197	0.005	0.073
Compound_204	Cc1ccc2c3c1ccc1c3c(cc2)ccc1	0.952	0.562	0.938	0.631	0.813	0.695	0.996	0.985	0.948	0.999	0.918
Compound_205	Nc1ccc(cc1)Oc1ccc(cc1N)N	0.667	0.755	0.969	0.707	0.361	0.646	0.984	0.987	0.925	0.983	0.981
Compound_206	ClCc1ccc(c(c1)C)CCl	0.817	0.205	0.902	0.686	0.319	0.342	0.989	0.939	1.001	0.987	0.752
Compound_207	ClCCN1CCNC1=O	0.038	0.333	0.059	0.35	0.144	0.021	0.001	0.978	0.744	0.026	0.317
Compound_208	O=C(CCC(=O)O)NCCNC(=O)CCC(=O)O	0.003	0.055	0.011	0.074	0.061	0.01	0.0	0.025	0.317	0.015	0.105
Compound_209	O=N/C(=C(\c1ccccc1)/NO)/c1ccccc1	0.766	0.684	0.703	0.504	0.227	0.983	0.991	0.645	0.822	0.823	0.635
Compound_210	Nc1c(N=O)c(=O)nc([nH]1)N	0.181	0.354	0.581	0.499	0.262	0.043	0.004	0.171	0.636	0.028	0.603
Compound_211	OCc1cccc(c1C)N(=O)=O	0.665	0.198	0.379	0.533	0.238	0.256	0.988	0.101	0.491	0.07	0.774
Compound_212	O=C(C(Br)(C)C)OC(C)(C)C	0.767	0.05	0.063	0.691	0.657	0.127	0.838	0.989	0.656	0.986	0.924
Compound_213	CC(c1ccc(cc1)C(=C)C)C	0.91	0.44	0.54	0.53	0.077	0.06	0.753	0.882	0.907	0.998	0.782
Compound_214	Clc1nc2ccccc2c(c1)C(=O)Cl	0.903	0.592	0.985	0.549	0.704	0.354	0.88	0.98	0.602	0.935	0.967
Compound_215	OCCCCCCOC(=O)c1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.777	0.779	0.906	0.643	0.488	0.8	0.991	0.628	0.453	0.16	0.721
Compound_216	Nc1ccc2c(c1)cccc2O	0.845	0.779	0.97	0.753	0.602	0.615	0.996	0.995	0.851	0.981	1.0
Compound_217	OC(=O)C(NC(=O)OCc1ccccc1)CCCCNC(=O)OC(C)(C)C	0.06	0.306	0.024	0.219	0.035	0.094	0.004	0.816	0.383	0.064	0.069
Compound_218	CN1CCN(CC1)C(=O)CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.25	0.533	0.866	0.238	0.441	0.742	0.01	0.249	0.395	0.026	0.397
Compound_219	CCOC(=O)c1sc(c(c1C)C#N)NC(=O)C	0.38	0.482	0.539	0.391	0.185	0.437	0.689	0.085	0.518	0.32	0.654
Compound_220	OC(=O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1	0.012	0.397	0.009	0.096	0.128	0.013	0.001	0.902	0.308	0.423	0.11
Compound_221	Clc1ccc(c(c1)Cl)Oc1ccc(cc1N(=O)=O)Cl	0.949	0.759	0.886	0.775	0.599	0.647	0.977	0.993	0.604	0.999	0.981
Compound_222	OC1CCC2(C(C1)CCC1C2C(=O)CC2(C1CCC2C(=O)COC(=O)C)C)C	0.72	0.867	0.027	0.36	0.027	0.344	0.018	0.1	0.194	0.109	0.407
Compound_223	OC(=O)CCc1ccc(cc1)N	0.464	0.288	0.19	0.174	0.208	0.359	0.993	0.003	0.511	0.0	0.094
Compound_224	c1ccc2c(c1)c1sc3c(c1cc2)cccc3	0.949	0.745	0.976	0.624	0.629	0.686	0.993	0.52	0.971	0.999	0.087
Compound_225	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccc(cc1)C	0.74	0.828	0.98	0.769	0.962	0.691	0.981	0.964	0.747	0.565	0.975
Compound_226	Sc1cccc(=S)[nH]1	0.257	0.414	0.139	0.366	0.371	0.464	0.985	0.037	0.996	0.892	0.868
Compound_227	OC(=O)c1c[nH]c(=S)[nH]c1=O	0.153	0.35	0.026	0.226	0.096	0.089	0.077	0.114	0.659	0.042	0.79
Compound_228	CCCCOC(=O)CSSCC(=O)OCCCC	0.434	0.011	0.233	0.697	0.296	0.159	0.994	0.877	0.59	0.999	0.674
Compound_229	CCCC1OC(CCC)OC(O1)CCC	0.698	0.118	0.285	0.649	0.047	0.073	0.995	0.937	0.67	0.79	0.193
Compound_230	C#CCCCC#C	0.909	0.175	0.313	0.458	0.075	0.17	0.973	0.879	0.774	0.999	0.757
Compound_231	CC(c1ccc(cc1)S)(C)C	0.875	0.218	0.672	0.592	0.472	0.265	0.94	0.197	0.823	0.998	0.49
Compound_232	Cc1ccc2c(c1)nc(o2)c1ccc(cc1)/C=C/c1ccc(cc1)c1nc2c(o1)ccc(c2)C	0.291	0.712	0.99	0.843	0.814	0.654	0.871	0.969	0.974	0.916	0.928
Compound_233	Cc1cccc(c1Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O)C	0.398	0.337	0.945	0.602	0.919	0.694	0.84	0.697	0.53	0.532	0.65
Compound_234	CCCCN(CCOC(=O)C(=C)C)CCCC	0.167	0.179	0.024	0.179	0.237	0.019	0.009	0.528	0.743	0.978	0.733
Compound_235	CC(=C)C(=O)OCC(C)(C)C	0.95	0.042	0.223	0.64	0.535	0.085	0.994	0.917	0.889	0.992	0.925
Compound_236	[NH2+]1CCOCCOCC[NH2+]CCOCCOCC1	0.022	0.127	0.236	0.364	0.062	0.008	0.001	0.049	0.265	0.275	0.39
Compound_237	COc1ccc2c(c1)ccc(c2)CC(=O)O	0.028	0.588	0.431	0.425	0.452	0.776	0.992	0.119	0.592	0.274	0.222
Compound_238	COC(=O)Cc1ccc2c(c1)ccc(c2)OC	0.157	0.709	0.862	0.723	0.364	0.692	0.991	0.785	0.542	0.567	0.628
Compound_239	COc1cccc(c1)Br	0.941	0.123	0.843	0.708	0.524	0.098	0.993	0.071	0.583	0.977	0.665
Compound_240	O=[NH]1=CC=CC(=C1)C(=O)O	0.059	0.197	0.843	0.708	0.035	0.044	0.086	0.071	0.058	0.064	0.676
Compound_241	COC(=O)C(CC)(CC)Br	0.768	0.054	0.211	0.685	0.653	0.096	0.994	0.987	0.647	0.953	0.921
Compound_242	N#CCCn1ccnc1c1ccccc1	0.378	0.609	0.686	0.76	0.302	0.685	0.024	0.969	0.688	0.015	0.567
Compound_243	CCCCCCCCCCCc1nccn1CCC#N	0.404	0.718	0.204	0.523	0.845	0.779	0.87	0.763	0.82	0.721	0.649
Compound_244	COc1ccc2c(c1)oc(n2)C	0.105	0.543	0.994	0.599	0.625	0.593	0.138	0.635	0.912	0.958	0.813
Compound_245	Clc1c(Cl)cccc1I	0.972	0.135	0.967	0.576	0.21	0.338	0.998	0.959	0.71	0.999	0.409
Compound_246	COc1ccc(c(c1)N)Cl	0.702	0.282	0.95	0.635	0.15	0.271	0.962	0.404	0.836	0.979	0.904
Compound_247	Cc1cnccc1Cc1ccccc1	0.296	0.473	0.64	0.535	0.04	0.349	0.001	0.11	0.867	0.453	0.6
Compound_248	Nc1ncccc1OCc1ccccc1	0.39	0.672	0.625	0.655	0.065	0.18	0.005	0.464	0.633	0.79	0.683
Compound_249	O=c1c(cccn1Cc1ccccc1)OCc1ccccc1	0.536	0.623	0.384	0.63	0.127	0.968	0.213	0.2	0.633	0.39	0.317
Compound_250	CCCCCOc1cccnc1	0.483	0.239	0.427	0.587	0.049	0.114	0.004	0.629	0.566	0.865	0.595
Compound_251	Clc1ccccn1=O	0.599	0.112	0.896	0.589	0.087	0.083	0.448	0.894	0.965	0.994	0.873
Compound_252	N#Cc1ccccn1=O	0.553	0.217	0.525	0.587	0.215	0.14	0.074	0.959	0.917	0.951	0.903
Compound_253	CCCCNCc1ccccc1	0.053	0.228	0.074	0.317	0.003	0.123	0.004	0.032	0.511	0.884	0.019
Compound_254	CCOC(c1ccc(cc1)C)OCC	0.325	0.152	0.924	0.56	0.042	0.508	0.994	0.075	0.425	0.993	0.532
Compound_255	OCCCc1nc2c([nH]1)cccc2	0.184	0.419	0.975	0.462	0.333	0.773	0.45	0.2	0.278	0.013	0.605
Compound_256	BrC1CCCCCC1	0.978	0.162	0.401	0.638	0.402	0.057	0.997	0.968	0.776	1.0	0.673
Compound_257	c1ccc(cc1)c1cscc1	0.961	0.73	0.898	0.824	0.234	0.638	0.999	0.362	0.987	0.984	0.242
Compound_258	Cc1oc(cc(=O)c1O)C(=O)OCC	0.655	0.368	0.613	0.463	0.224	0.491	0.976	0.066	0.134	0.49	0.335
Compound_259	OC(=O)c1ccc(s1)Cl	0.34	0.402	0.474	0.415	0.372	0.524	0.991	0.608	0.593	0.297	0.36
Compound_260	Oc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)N(=O)=O	0.753	0.767	0.982	0.766	0.894	0.916	0.988	0.999	0.5	0.973	0.971
Compound_261	BrCCCC(=O)c1ccccc1	0.859	0.127	0.47	0.688	0.153	0.589	0.981	0.99	0.612	0.981	0.902
Compound_262	Clc1nc2c(s1)cc(cc2)N(=O)=O	0.951	0.581	0.996	0.62	0.179	0.713	0.997	0.991	0.906	0.991	0.709
Compound_263	OC1(CCCCC1)OOC1(O)CCCCC1	0.696	0.501	0.123	0.508	0.307	0.18	0.422	0.421	0.304	0.426	0.164
Compound_264	CCCCCCCCOc1ccc(cc1)C=O	0.913	0.281	0.26	0.666	0.365	0.881	0.845	0.968	0.863	0.994	0.891
Compound_265	O=C(c1ccccc1)CSCc1ccccc1	0.753	0.577	0.78	0.515	0.403	0.668	0.994	0.209	0.597	0.981	0.957
Compound_266	CCOC(=O)CC(=C)C(=O)OCC	0.954	0.175	0.526	0.659	0.331	0.079	0.996	0.925	0.576	1.0	0.985
Compound_267	COc1cccnc1Br	0.563	0.209	0.835	0.654	0.432	0.36	0.014	0.234	0.785	0.911	0.8
Compound_268	CCCCCCCN(CCCCCCC)CCCCCCC	0.794	0.303	0.054	0.105	0.04	0.774	0.99	0.775	0.913	0.94	0.469
Compound_269	COC(=O)c1cccc(c1O)O	0.701	0.146	0.201	0.546	0.357	0.03	0.11	0.024	0.49	0.592	0.121
Compound_270	NCCNCC(=O)O	0.002	0.06	0.006	0.126	0.044	-0.001	-0.0	0.006	0.027	0.005	0.084
Compound_271	CCOC(=O)C(C(=O)OCC)(C(C)C)OCc1ccccc1	0.429	0.137	0.127	0.657	0.075	0.06	0.968	0.652	0.31	0.179	0.608
Compound_272	O=C(c1ccccc1)OC1CCCCC1	0.745	0.341	0.273	0.563	0.182	0.627	0.966	0.167	0.589	0.985	0.397
Compound_273	CCCOC(c1ccccc1)(C)C	0.404	0.123	0.675	0.562	0.074	0.149	0.835	0.152	0.661	0.884	0.668
Compound_274	O=C1CN2C[C@H](O[C@]2(c2c(N1)ccc(c2)Cl)c1ccccc1)C	0.454	0.703	0.175	0.261	0.617	0.763	0.082	0.126	0.309	0.175	0.797
Compound_275	CCCCCCCN1C(=O)CN(C1=S)c1ccccc1	0.457	0.498	0.277	0.399	0.185	0.727	0.477	0.034	0.561	0.976	0.187
Compound_276	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O	0.614	0.5	0.01	0.495	0.905	0.683	0.66	0.322	0.671	0.719	0.28
Compound_277	Clc1ccc(cc1)C(=O)Cn1cncc1	0.304	0.536	0.734	0.785	0.292	0.823	0.021	0.486	0.42	0.311	0.624
Compound_278	CC(c1ccc(c2c1cccc2)C(C)C)C	0.78	0.493	0.784	0.621	0.21	0.203	0.938	0.706	0.918	0.999	0.911
Compound_279	O=C(Nc1ccc(cc1)C)CC(=O)C	0.648	0.259	0.947	0.578	0.107	0.549	0.859	0.053	0.502	0.261	0.18
Compound_280	O=C(Nc1cccc(c1)Cl)CC(=O)C	0.838	0.327	0.985	0.752	0.445	0.381	0.996	0.62	0.453	0.83	0.346
Compound_281	OC(=O)[C@@H]1N2C(=O)C([C@H]2SC1(C)C)(Br)Br	0.053	0.356	0.01	0.476	0.739	0.346	0.848	0.975	0.082	0.396	0.237
Compound_282	C=Cc1ccc(cc1Br)Br	0.975	0.247	0.599	0.662	0.259	0.646	0.999	0.959	0.539	0.999	0.481
Compound_283	BrCC1(OCCO1)c1ccc(c(c1Cl)Cl)Cl	0.552	0.374	0.899	0.661	0.712	0.75	0.986	0.961	0.4	0.968	0.867
Compound_284	BrCC1(OCCO1)c1ccccc1OC	0.158	0.392	0.741	0.73	0.355	0.645	0.727	0.37	0.417	0.915	0.913
Compound_285	Oc1c(cccc1C(C)(C)C)c1ccccc1	0.827	0.468	0.516	0.714	0.593	0.937	0.162	0.983	0.844	0.993	0.841
Compound_286	OCCN(c1ccc(cc1)N=Nc1sc2c(n1)ccc(c2)S(=O)(=O)C)CCC#N	0.734	0.515	0.806	0.492	0.515	0.672	0.145	0.605	0.409	0.016	0.372
Compound_287	O=Cc1ccc(cc1)N=N#N	0.924	0.416	0.58	0.6	0.096	0.828	0.992	0.137	0.942	0.824	0.666
Compound_288	BrCc1ccc(cc1)C(=O)OC	0.623	0.239	0.881	0.671	0.217	0.898	0.99	0.669	0.95	0.783	0.627
Compound_289	BrCCC#N	0.9	0.16	0.168	0.653	0.339	0.089	0.981	0.991	0.667	0.983	0.941
Compound_290	COC(=O)[C@@H](CO)N	0.051	0.086	0.022	0.358	0.036	0.004	0.001	0.092	0.195	0.002	0.093
Compound_291	CCOC(=O)[C@H](CC(=O)N)N	0.078	0.141	0.012	0.262	0.036	0.007	0.002	0.003	0.329	0.077	0.225
Compound_292	CC(c1cccc2c1c(ccc2)C(C)C)C	0.811	0.493	0.802	0.612	0.213	0.194	0.942	0.841	0.868	0.999	0.911
Compound_293	Clc1cc(Cl)cc(c1)N1C(=O)OC(C1=O)(C)C	0.792	0.676	0.333	0.713	0.465	0.228	0.994	0.624	0.431	0.415	0.131
Compound_294	O=Cc1ccc(c(c1)Cl)O	0.841	0.182	0.264	0.638	0.801	0.664	0.916	0.886	0.731	0.977	0.864
Compound_295	CCCCCC=CC=CCCCCCCCCC(=O)O	0.907	0.019	0.234	0.118	0.465	0.103	0.995	0.195	0.058	0.98	0.253
Compound_296	OCCNC(=O)c1ccccc1O	0.058	0.449	0.252	0.411	0.013	0.198	0.053	0.041	0.077	0.002	0.044
Compound_297	OCCNC(=O)c1ccc(cc1O)O	0.069	0.468	0.265	0.412	0.057	0.604	0.08	0.055	0.114	0.019	0.054
Compound_298	O=C1OC(=O)c2c1cc(cc2)c1ccc2c(c1)C(=O)OC2=O	0.916	0.31	0.982	0.741	0.292	0.098	0.987	0.667	0.475	0.046	0.92
Compound_299	N#CS(=O)(=O)C	0.783	0.176	0.225	0.497	0.19	0.158	0.851	0.982	0.621	0.988	0.621
Compound_300	CCOC(=O)C1CCN(CC1)Cc1ccccc1	0.16	0.388	0.285	0.252	0.016	0.104	0.003	0.047	0.267	0.561	0.067
Compound_301	O=N(=O)c1cc(C)c(c(c1)C)O	0.755	0.161	0.55	0.627	0.573	0.598	0.918	0.973	0.757	0.934	0.938
Compound_302	CCOC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1	0.406	0.558	0.725	0.271	0.148	0.399	0.225	0.113	0.482	0.014	0.326
Compound_303	OC(=O)/C=C/C(=O)OCC=C	0.915	0.063	0.101	0.448	0.779	0.449	0.967	0.998	0.581	0.559	0.939
Compound_304	O=C(OC1CCCCC1)/C=C/C(=O)O	0.933	0.244	0.019	0.342	0.852	0.808	0.98	0.968	0.82	0.924	0.517
Compound_305	CCCCCCCCCCCCOC(=O)/C=C/C(=O)O	0.975	0.039	0.055	0.517	0.91	0.694	0.979	0.978	0.941	0.986	0.929
Compound_306	CCCCCCCCCCCCCCCCCCOC(=O)C=CC(=O)O	0.975	0.039	0.055	0.517	0.901	0.84	0.989	0.978	0.941	0.986	0.929
Compound_307	CCOC(=O)c1c(C)onc1c1c(Cl)cccc1Cl	0.543	0.587	0.988	0.69	0.896	0.672	0.564	0.574	0.319	0.188	0.86
Compound_308	C=COC(=O)C(C)C	0.748	0.043	0.302	0.532	0.124	0.011	0.994	0.956	0.127	0.996	0.825
Compound_309	Nc1ccc(cc1)c1nnc(o1)c1ccc(cc1)N	0.145	0.658	0.953	0.887	0.456	0.673	0.865	0.957	0.663	0.475	0.803
Compound_310	CCN(CCOC(=O)C=C)CC	0.18	0.134	0.153	0.337	0.646	0.103	0.097	0.982	0.199	0.749	0.545
Compound_311	COc1cc(C=O)ccc1OCc1ccccc1	0.612	0.503	0.396	0.61	0.446	0.569	0.884	0.036	0.525	0.604	0.871
Compound_312	ClP1OCC(CO1)(C)C	0.701	0.418	0.431	0.683	0.054	0.016	0.976	0.991	0.721	0.833	0.523
Compound_313	SCC(=O)OC1CCC(CC1)C(C1CCC(CC1)OC(=O)CS)(C)C	0.885	0.542	0.016	0.467	0.65	0.715	0.946	0.345	0.698	0.742	0.773
Compound_314	OCCOCCC#N	0.771	0.157	0.045	0.511	0.267	0.295	0.821	0.633	0.317	0.268	0.763
Compound_315	NCCSCCO	0.045	0.07	0.011	0.302	0.052	0.023	0.002	0.022	0.094	0.044	0.413
Compound_316	CCCCCCCCCCCCc1ccc(cc1O)O	0.921	0.364	0.535	0.54	0.765	0.799	0.698	0.963	0.834	0.964	0.536
Compound_317	Cc1ccc(cc1)C(=O)C(=O)c1ccccc1	0.505	0.601	0.806	0.541	0.139	0.817	0.856	0.415	0.279	0.813	0.951
Compound_318	OC(=O)CSC(C)(C)C	0.354	0.083	0.007	0.204	0.199	0.015	0.981	0.184	0.476	0.032	0.513
Compound_319	OCn1nnc2c(c1=O)cccc2	0.606	0.448	0.833	0.564	0.481	0.238	0.704	0.085	0.56	0.001	0.128
Compound_320	CCC(=O)Nc1cccc(c1)N(CCOC(=O)C)CCOC(=O)C	0.316	0.301	0.577	0.572	0.151	0.07	0.097	0.648	0.309	0.451	0.181
Compound_321	COc1c(OC)cc(cc1OC)N	0.519	0.25	0.938	0.573	0.402	0.256	0.939	0.233	0.976	0.467	0.678
Compound_322	COc1ccc(cc1)COC(=O)c1ccc(cc1)OC	0.605	0.674	0.974	0.73	0.882	0.914	0.976	0.017	0.806	0.299	0.609
Compound_323	CCN(C(=O)Cc1ccccc1)CC	0.028	0.352	0.238	0.574	0.0	0.11	0.025	0.246	0.245	0.292	0.159
Compound_324	Cc1cc(Cl)c(c(c1)Cl)O	0.859	0.118	0.81	0.661	0.639	0.284	0.947	0.971	0.826	0.989	0.734
Compound_325	OCC1c2ccccc2c2c1cccc2	0.26	0.596	0.646	0.66	0.254	0.598	0.781	0.808	0.254	0.831	0.944
Compound_326	CCCSC(=O)CC	0.602	0.038	0.466	0.713	0.125	0.015	0.994	0.678	0.107	1.0	0.947
Compound_327	c1ccc2c(c1)cc1c(c2)[nH]c2c1cccc2	0.92	0.703	0.971	0.593	0.911	0.742	0.998	0.826	0.984	0.988	0.938
Compound_328	CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_329	CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.106	0.998	0.649	0.328	0.998	0.912
Compound_330	CCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCC	0.966	0.108	0.591	0.596	0.14	0.149	0.993	0.27	0.756	0.995	0.825
Compound_331	O=C1NCc2c(C1)cccc2	0.012	0.462	0.65	0.331	-0.0	0.086	0.002	0.291	0.63	0.061	0.165
Compound_332	COCC(OC)OC	0.735	0.051	0.234	0.446	0.028	0.038	0.962	0.443	0.664	0.806	0.664
Compound_333	CCCCCCCCCCCCCCCCCCCCCCC(=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_334	Cc1nsc(c1)N	0.457	0.344	0.9	0.518	0.195	0.444	0.439	0.702	0.899	0.925	0.395
Compound_335	CCC#CC(=O)OC	0.797	0.145	0.459	0.532	0.062	0.654	0.996	0.939	0.698	0.796	0.686
Compound_336	c1ccc2c(c1)cc1c(c2)oc2c1cccc2	0.659	0.68	0.976	0.681	0.435	0.974	0.93	0.52	0.779	0.999	0.934
Compound_337	NCc1c(Cl)c(Cl)c(c(c1Cl)Cl)CN	0.753	0.228	0.361	0.501	0.353	0.746	0.016	0.644	0.709	0.28	0.198
Compound_338	Cn1c(N)cc(=O)[nH]c1=O	0.1	0.303	0.061	0.265	0.139	0.017	0.016	0.004	0.687	0.003	0.246
Compound_339	c1ccc2c(c1)cc1c(c2)sc2c1cccc2	0.951	0.745	0.976	0.681	0.676	0.663	0.993	0.52	0.984	0.999	0.087
Compound_340	BrC1=C(Br)C(=O)C(=O)C(=C1Br)Br	0.903	0.348	0.94	0.653	0.716	0.53	0.952	0.999	0.577	0.994	0.883
Compound_341	O=C1CCC2(C(=C1)CCC1[C@@H]2CCC2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)c1ccccc1)C(=O)C)C)C	0.821	0.99	0.078	0.781	0.838	0.919	0.744	0.854	0.242	0.944	0.772
Compound_342	N1C(=O)C(=N#N)C=NC1=O	0.259	0.264	0.327	0.466	0.075	0.212	0.001	0.986	0.642	0.086	0.48
Compound_343	CN(c1ccc2c(c1)cccc2)C	0.978	0.753	0.981	0.599	0.313	0.626	0.96	0.986	0.912	0.994	0.897
Compound_344	O=N(=O)c1ccccc1c1ccccc1N(=O)=O	0.994	0.608	0.951	0.798	0.507	0.813	0.999	0.991	0.706	0.997	0.93
Compound_345	NC(=O)Nc1nc2c([nH]1)cccc2	0.187	0.518	0.449	0.326	0.354	0.793	0.053	0.015	0.466	0.056	0.687
Compound_346	CCNc1ccc2c(c1)cccc2	0.765	0.636	0.948	0.537	0.185	0.452	0.281	0.157	0.754	0.994	0.918
Compound_347	OC(=O)c1cccc2c1cccc2O	0.572	0.712	0.543	0.511	0.753	0.809	0.987	0.862	0.693	0.82	0.743
Compound_348	Brc1cc(Br)c(c(c1O)Br)O	0.964	0.235	0.555	0.552	0.675	0.705	0.985	0.985	0.36	0.965	0.887
Compound_349	CCCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.457	0.023	0.996	0.987	0.703	1.0	0.856
Compound_350	Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl	0.988	0.396	0.917	0.773	0.901	0.712	0.98	0.578	0.953	0.986	0.648
Compound_351	CCCCCCCCNC	0.282	0.063	0.037	0.333	0.027	0.062	0.002	0.093	0.977	0.666	0.247
Compound_352	COc1ccccc1C(=O)N	0.512	0.367	0.623	0.358	0.011	0.251	0.6	0.0	0.851	0.041	0.077
Compound_353	CCOC(=O)c1cccc(c1)Br	0.792	0.181	0.969	0.669	0.57	0.332	0.994	0.051	0.438	0.939	0.447
Compound_354	O=C1NC(=O)c2c1c(Br)c(c(c2Br)Br)Br	0.696	0.441	0.219	0.378	0.64	0.268	0.763	0.88	0.425	0.899	0.638
Compound_355	Cc1cc2occc2cc1C	0.36	0.396	0.916	0.557	0.027	0.704	0.385	0.643	0.628	0.994	0.899
Compound_356	S=C1NCCCN1C	0.034	0.265	0.036	0.317	0.007	0.072	0.0	0.227	0.885	0.662	0.086
Compound_357	OCC(=O)CCl	0.828	0.1	0.094	0.605	0.362	0.281	0.979	0.838	0.738	0.553	0.912
Compound_358	CCCCCCCCCCCCCCCCCCCCCCCC(=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_359	Nc1ccc2c(c1)CCC2	0.641	0.465	0.789	0.53	0.28	0.538	0.971	0.681	0.934	0.982	0.606
Compound_360	CCNCC#N	0.085	0.153	0.041	0.474	0.024	0.003	0.001	0.548	0.439	0.848	0.645
Compound_361	CCc1ccc(cc1)OCC(=O)O	0.202	0.099	0.099	0.399	0.191	0.141	0.728	0.021	0.12	0.086	0.049
Compound_362	CC(=O)Oc1csc2c1cccc2	0.786	0.628	0.903	0.64	0.526	0.406	0.981	0.641	0.946	0.973	0.147
Compound_363	Oc1ccc2c(c1)Cc1c2cccc1	0.828	0.884	0.941	0.844	0.905	0.898	0.978	0.998	0.782	0.99	0.918
Compound_364	N#CCc1cccn1C	0.336	0.383	0.215	0.469	0.169	0.365	0.09	0.35	0.917	0.111	0.754
Compound_365	Oc1ccc(cc1)OC(=O)c1ccccc1	0.859	0.711	0.665	0.761	0.861	0.83	0.995	0.033	0.92	0.106	0.551
Compound_366	CC(=O)OC(CBr)Br	0.845	0.023	0.255	0.666	0.103	0.06	0.986	0.999	0.828	0.926	0.929
Compound_367	Oc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.857	0.083	0.518	0.57	0.544	0.154	0.047	0.969	0.867	0.986	0.663
Compound_368	OC(=O)Cc1ccccc1Cl	0.043	0.102	0.157	0.311	0.372	0.054	0.998	0.027	0.302	0.644	0.127
Compound_369	C=Cc1c2ccccc2cc2c1cccc2	0.985	0.645	0.931	0.634	0.666	0.752	0.999	0.989	0.922	0.999	0.916
Compound_370	CNc1ccc(cc1)S(=O)(=O)O	0.643	0.136	0.944	0.266	0.41	0.371	0.028	0.071	0.271	0.119	0.211
Compound_371	CCCCCCCCCCCC1=NC(CO1)(CO)CO	0.595	0.409	0.094	0.648	0.044	0.17	0.799	0.249	0.441	0.004	0.579
Compound_372	O=C1NC(=O)NC(=O)C1(C)C	0.245	0.206	0.428	0.233	0.033	0.038	0.011	0.037	0.244	0.006	0.122
Compound_373	Cc1ccc2c(c1)oc(=O)cc2	0.805	0.738	0.961	0.58	0.25	0.505	0.189	0.826	0.856	0.989	0.802
Compound_374	O=Nc1ccc(cc1)NCC(N(=O)=O)(C)C	0.695	0.416	0.982	0.515	0.039	0.646	0.004	0.469	0.821	0.003	0.716
Compound_375	CCCCCCCCCCCCOC(=O)Cl	0.943	0.032	0.26	0.723	0.192	0.109	0.998	0.998	0.91	1.0	0.964
Compound_376	ClCc1c2ccccc2cc2c1cccc2	0.967	0.595	0.957	0.674	0.859	0.903	0.998	0.982	0.973	0.999	0.99
Compound_377	O=C(Nc1ccccc1)CCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1CCCCC1	0.471	0.59	0.981	0.535	0.795	0.449	0.725	0.472	0.358	0.027	0.465
Compound_378	CCCCCCCCCCCCCCCCCC(=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_379	CCCCCCc1ccc(cc1)O	0.901	0.137	0.355	0.573	0.595	0.836	0.416	0.949	0.917	0.978	0.723
Compound_380	O=C(C(C)(C)C)COc1ccc(cc1)Cl	0.442	0.227	0.877	0.733	0.078	0.314	0.285	0.46	0.094	0.438	0.381
Compound_381	CCCCCCSCCO	0.65	0.094	0.069	0.611	0.292	0.126	0.875	0.889	0.393	0.958	0.678
Compound_382	N#CC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1	0.194	0.425	0.099	0.59	0.616	0.354	0.006	0.277	0.427	0.018	0.39
Compound_383	c1ccc2c(c1)[nH]c1c2cccn1	0.551	0.727	0.946	0.483	0.359	0.823	0.059	0.455	0.962	0.787	0.638
Compound_384	Clc1ccc(c(c1)Cl)C(=O)N	0.76	0.274	0.137	0.394	0.235	0.434	0.989	0.075	0.651	0.768	0.369
Compound_385	O=C(Oc1ccccc1)N=NC(=O)Oc1ccccc1	0.847	0.786	0.891	0.756	0.445	0.474	0.903	0.972	0.834	0.553	0.46
Compound_386	c1ccc2c(c1)Cc1c2nccc1	0.514	0.649	0.863	0.769	0.301	0.388	0.006	0.916	0.788	0.978	0.92
Compound_387	OC(=O)CCCC(C)(C)C	0.452	0.038	0.173	0.116	0.115	0.013	0.609	0.113	0.204	0.019	0.118
Compound_388	CCCCOC(=O)c1cc(C(=O)OCCCC)c(cc1C(=O)OCCCC)C(=O)OCCCC	0.846	0.11	0.899	0.614	0.09	0.244	0.987	0.051	0.66	0.693	0.644
Compound_389	S=c1[nH]c(=O)c2c(n1)[nH][nH]c2	0.241	0.344	0.316	0.474	0.35	0.636	0.003	0.25	0.824	0.031	0.383
Compound_390	Clc1ccc2c(c1)N(CCCN1CCC3(CC1)SCC(=O)N3)c1c(S2)cccc1	0.053	0.543	0.846	0.223	0.775	0.898	0.949	0.461	0.49	0.822	0.307
Compound_391	OCCN(c1cc(ccc1OC)NC(=O)C)CCO	0.273	0.33	0.128	0.423	0.081	0.15	0.001	0.141	0.486	0.003	0.062
Compound_392	ClC1CCCCCC1	0.989	0.176	0.401	0.638	0.373	0.22	0.997	0.968	0.66	1.0	0.631
Compound_393	CCCCCCCCCCCCCCCC(=O)NCO	0.172	0.113	0.026	0.383	0.03	0.338	0.107	0.092	0.356	0.02	0.191
Compound_394	CCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.877	0.141	0.266	0.415	0.193	0.095	0.976	0.089	0.62	0.808	0.843
Compound_395	CC(=O)Oc1cccc(c1)C(=O)C	0.446	0.095	0.765	0.68	0.257	0.054	0.892	0.402	0.47	0.201	0.127
Compound_396	CC(C1=CC(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C	0.963	0.52	0.827	0.636	0.704	0.897	0.776	0.992	0.897	0.997	0.96
Compound_397	O=C(c1cc(Br)c(cc1O)Br)Nc1ccccc1	0.913	0.722	1.0	0.879	0.685	0.652	0.89	0.991	0.435	0.987	0.918
Compound_398	O=C(c1cc(Br)c(c(c1O)Br)Br)Nc1ccccc1	0.918	0.722	0.997	0.871	0.681	0.652	0.863	0.991	0.38	0.987	0.918
Compound_399	CCCCCCCCCOCCCCCCCCC	0.95	0.079	0.176	0.615	0.094	0.338	1.0	0.913	0.879	1.0	0.849
Compound_400	CCCCCCCCCCOCCCCCCCCCC	0.95	0.079	0.176	0.615	0.094	0.338	1.0	0.913	0.879	1.0	0.849
Compound_401	NCCCN1CCCCCC1=O	0.206	0.241	0.047	0.363	0.043	0.1	0.001	0.011	0.224	0.01	0.176
Compound_402	C1CCN(C1)c1cc[nH+]cc1	0.046	0.382	0.237	0.491	0.237	0.659	0.004	0.949	0.619	0.09	0.191
Compound_403	CCCNC(=O)NS(=O)(=O)c1ccc(cc1)C	0.022	0.111	0.018	0.063	0.116	0.093	0.002	0.012	0.342	0.003	0.072
Compound_404	Nc1ccc(c(c1)Cl)C(=O)O	0.453	0.38	0.565	0.4	0.536	0.543	0.991	0.309	0.719	0.2	0.73
Compound_405	OCc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.742	0.233	0.456	0.534	0.096	0.109	0.909	0.635	0.62	0.199	0.865
Compound_406	OC(=O)c1ccc(c(c1)N)C	0.137	0.28	0.419	0.292	0.146	0.198	0.882	0.156	0.542	0.013	0.37
Compound_407	COc1ccc(cc1)[C@H](C(=O)O)N	0.018	0.176	0.47	0.356	0.027	0.214	0.02	0.001	0.227	0.007	0.066
Compound_408	Brc1cc(C)c(c(c1)C)N	0.759	0.18	0.983	0.583	0.558	0.65	0.968	0.698	0.824	0.964	0.128
Compound_409	COc1ccc(c(c1)C)OC	0.654	0.103	0.811	0.692	0.129	0.023	0.807	0.044	0.677	0.974	0.652
Compound_410	O=Cc1ccc(cc1O)N(=O)=O	0.906	0.183	0.315	0.592	0.531	0.153	0.982	0.864	0.655	0.912	0.952
Compound_411	O=Cc1cc(cc(c1[O-])N(=O)=O)N(=O)=O	0.894	0.143	0.555	0.657	0.513	0.754	0.852	0.967	0.586	0.976	0.923
Compound_412	C=CC(=O)NCP(=O)(OC)OC	0.243	0.085	0.228	0.477	0.266	0.048	0.058	0.994	0.621	0.064	0.521
Compound_413	ICCCCCCCCCI	0.99	0.149	0.313	0.647	0.6	0.287	0.987	0.966	0.717	1.0	0.833
Compound_414	OC(=O)c1cc(SSc2ccc(c(c2)C(=O)O)O)ccc1O	0.423	0.625	0.224	0.449	0.612	0.701	0.715	0.326	0.706	0.715	0.65
Compound_415	OC(=O)c1cc2c([nH]1)cccc2Cl	0.617	0.354	0.846	0.401	0.8	0.635	0.943	0.111	0.684	0.106	0.794
Compound_416	O=C1CCc2c1cc(cc2)N(=O)=O	0.91	0.477	0.706	0.541	0.329	0.254	0.935	0.957	0.634	0.886	0.869
Compound_417	O=C1CCc2c1cccc2N(=O)=O	0.765	0.477	0.69	0.499	0.15	0.274	0.933	0.991	0.485	0.886	0.869
Compound_418	NNC(=O)CN1CCN(CC1)C	0.022	0.235	0.191	0.09	0.045	0.081	0.002	0.088	0.455	0.01	0.341
Compound_419	Clc1ccc2c(c1)C(O)(C(=O)O)c1c2cccc1	0.108	0.621	0.832	0.381	0.836	0.559	0.904	0.254	0.287	0.729	0.965
Compound_420	CC(CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1)C	0.881	0.752	0.946	0.634	0.43	0.925	0.834	0.915	0.67	0.454	0.835
Compound_421	N#CCCOC(COCCC#N)COCCC#N	0.904	0.184	0.1	0.605	0.332	0.156	0.937	0.923	0.59	0.861	0.945
Compound_422	O=Cc1cccc(c1O)O	0.833	0.186	0.313	0.625	0.281	0.103	0.638	0.435	0.738	0.758	0.466
Compound_423	CC(=O)C(C(=O)C)N=Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)n1nc2c(n1)c1ccccc1c(c2)S(=O)(=O)O	0.587	0.554	0.976	0.576	0.699	0.684	0.979	0.764	0.428	0.211	0.264
Compound_424	S=C1N=CC=N1	0.461	0.398	0.764	0.672	0.023	0.133	0.07	0.978	0.897	0.977	0.947
Compound_425	O=C(c1ccccc1)N1CCC(=O)CC1	0.265	0.367	0.396	0.51	0.001	0.499	0.012	0.059	0.419	0.262	0.052
Compound_426	SCCCCS(=O)(=O)O	0.371	0.127	0.029	0.247	0.192	0.241	0.935	0.157	0.278	0.71	0.235
Compound_427	O=C(C(=C)C)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)C	0.959	0.075	0.112	0.62	0.565	0.129	0.997	0.886	0.918	0.995	0.949
Compound_428	CCCCCCCCCCCCSCCCCCCCCCCCC	0.866	0.074	0.176	0.615	0.5	0.275	1.0	0.913	0.548	1.0	0.859
Compound_429	O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)Nc1nc(nc(n1)Oc1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1	0.813	0.605	0.993	0.668	0.871	0.845	0.859	0.67	0.764	0.157	0.93
Compound_430	CC(=O)CC#N	0.939	0.131	0.144	0.507	0.101	0.026	0.922	0.818	0.541	0.625	0.911
Compound_431	CC1=NN(C(=O)C1=CC=Cc1c(C)[nH]n(c1=O)c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O	0.542	0.589	0.874	0.528	0.596	0.649	0.015	0.564	0.399	0.125	0.277
Compound_432	COc1ccc2c(c1)ccc(c2)C(=O)O	0.406	0.723	0.679	0.427	0.613	0.961	0.993	0.571	0.607	0.438	0.634
Compound_433	COc1ccc2c(c1)CCC(=O)C2	0.57	0.536	0.627	0.69	0.275	0.412	0.932	0.531	0.632	0.969	0.81
Compound_434	CCCCCCCCCCl	1.001	0.043	0.309	0.704	0.469	0.269	0.998	0.997	0.178	1.0	0.907
Compound_435	CCCCCCCCCCCCCCCCCC(=O)N(CCO)CC	0.484	0.114	0.144	0.537	0.029	0.733	0.588	0.133	0.172	0.089	0.165
Compound_436	SCCCc1ccccc1	0.432	0.146	0.201	0.51	0.164	0.421	1.0	0.339	0.905	0.968	0.216
Compound_437	C=CCC1(O)c2ccccc2CCc2c1cccc2	0.299	0.692	0.428	0.562	0.427	0.409	0.849	0.934	0.079	0.967	0.666
Compound_438	O=C(c1ccccc1)c1ccc(cc1)N1CCOCC1	0.791	0.519	0.668	0.62	0.57	0.919	0.103	0.562	0.648	0.264	0.5
Compound_439	[O-]S(=O)(=O)c1cccc2c1c(ccc2N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-])Nc1ccccc1	0.927	0.405	0.996	0.585	0.731	0.826	0.342	0.996	0.523	0.81	0.204
Compound_440	Clc1ccc(c(c1)C(=O)C)Cl	0.89	0.08	0.832	0.661	0.491	0.447	0.981	0.709	0.807	0.998	0.679
Compound_441	OCC(c1ccccc1)(CO)C	0.269	0.182	0.366	0.556	0.059	0.127	0.903	0.155	0.302	0.14	0.116
Compound_442	ICCCCCCCCI	0.987	0.149	0.313	0.647	0.6	0.287	0.987	0.966	0.717	1.0	0.833
Compound_443	O=C(c1ccccc1O)OCCCc1ccccc1	0.463	0.599	0.106	0.678	0.839	0.75	0.991	0.107	0.217	0.137	0.563
Compound_444	Oc1cc(Cl)c(c2c1C(=O)c1ccccc1C2=O)N	0.759	0.662	0.99	0.676	0.902	0.721	0.989	0.982	0.543	0.807	1.001
Compound_445	CCN(c1ccc(cc1)C(=C(C#N)C#N)C#N)CC	0.749	0.569	0.653	0.588	0.641	0.253	0.439	0.994	0.79	0.944	0.799
Compound_446	CC(c1ccc(cc1)N)(c1ccc(cc1)N)C	0.941	0.518	0.93	0.554	0.573	0.946	0.977	0.761	0.868	0.252	0.956
Compound_447	O=N(=O)c1ncn[nH]1	0.458	0.237	0.951	0.477	0.281	0.355	0.002	0.96	0.918	0.553	0.884
Compound_448	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc(c(c1O)O)C(=O)c1ccccc1	0.683	0.577	0.863	0.77	0.816	0.798	0.685	0.87	0.439	0.188	0.211
Compound_449	O=N(=O)c1ccc2c(c1)cc(cc2)N(=O)=O	0.999	0.734	0.99	0.585	0.478	0.606	0.996	0.997	0.875	1.0	0.954
Compound_450	CCN(C(=O)N(c1ccccc1)CC)c1ccc(cc1)N(=O)=O	0.867	0.552	0.374	0.51	0.461	0.95	0.875	0.521	0.294	0.957	0.485
Compound_451	CCNc1nc(SSc2nc(NCC)nc(n2)N(CC)CC)nc(n1)N(CC)CC	0.536	0.578	0.152	0.347	0.101	0.369	0.241	0.135	0.735	0.93	0.596
Compound_452	OCCN(C(=O)c1ccccc1C(=O)c1ccccc1)C	0.1	0.366	0.133	0.517	0.038	0.751	0.063	0.08	0.169	0.0	0.016
Compound_453	COC(=O)CN(=O)=O	0.396	0.115	0.304	0.533	0.05	0.02	0.272	0.949	0.553	0.434	0.526
Compound_454	OS(=O)(=O)c1ccc(cc1)N=Nc1ccccc1	0.852	0.316	0.989	0.504	0.748	0.557	0.933	0.516	0.405	0.298	0.153
Compound_455	Cn1cn[nH]c1=S	0.266	0.22	0.093	0.398	0.055	0.696	0.01	0.01	0.73	0.896	0.548
Compound_456	O=N(=O)c1cc(ccc1O)S(=O)(=O)N	0.663	0.232	0.008	0.227	0.439	0.625	0.18	0.332	0.432	0.004	0.477
Compound_457	Brc1ccc2c3c1cccc3c(=O)[nH]2	0.426	0.741	0.983	0.778	0.561	0.653	0.69	0.975	0.68	0.993	0.741
Compound_458	CCOP(=O)(O)O	0.871	0.079	0.216	0.285	0.048	0.036	0.639	0.005	0.364	0.316	0.263
Compound_459	Cc1scc(n1)c1ccc(cc1)c1ccccc1	0.866	0.645	0.958	0.735	0.424	0.932	1.0	0.939	0.8	0.783	0.5
Compound_460	OC(=O)c1ccc(c(c1)C)N	0.125	0.28	0.401	0.279	0.078	0.674	0.978	0.151	0.692	0.013	0.37
Compound_461	OC(=O)c1ccc(c(c1)Cl)N	0.335	0.38	0.572	0.435	0.189	0.351	0.994	0.212	0.604	0.2	0.73
Compound_462	CCc1c(N)nc(nc1N)N	0.404	0.28	0.45	0.514	0.048	0.168	0.003	0.113	0.89	0.048	0.196
Compound_463	COc1cc(N)ccc1C(=O)O	0.14	0.368	0.236	0.233	0.363	0.085	0.702	0.036	0.47	0.049	0.436
Compound_464	O=C1CCC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COC(=O)C(C)(C)C)C)C	0.956	1.0	0.013	0.955	0.478	0.909	0.026	0.025	0.273	0.219	0.102
Compound_465	CCCC(=O)Oc1ccccc1N(=O)=O	0.769	0.352	0.406	0.614	0.739	0.518	0.98	0.985	0.399	0.926	0.762
Compound_466	CN[C@H](C(=O)O)Cc1cnc[nH]1	0.066	0.301	0.043	0.177	0.17	0.68	0.001	0.051	0.054	0.002	0.115
Compound_467	FS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl	0.845	0.399	0.868	0.689	0.129	0.563	0.942	0.85	0.738	0.99	0.525
Compound_468	CNC(=S)N(C)C	0.177	0.103	0.132	0.39	0.069	0.071	0.004	0.477	0.919	0.995	0.513
Compound_469	Clc1ccc(cc1)Oc1ccc(cc1Cl)N	0.923	0.724	0.926	0.757	0.648	0.868	0.969	0.986	0.73	0.996	0.997
Compound_470	Clc1ccc2c(c1)c(=O)c1c([nH]2)c(=O)c2c(c1=O)[nH]c1c(c2=O)cc(cc1)Cl	0.272	0.678	0.996	0.528	0.603	0.671	0.994	0.704	0.654	0.581	0.972
Compound_471	Oc1ccc(cc1)C(=O)Cc1ccccc1	0.589	0.735	0.638	0.62	0.905	0.996	0.993	0.55	0.451	0.134	0.669
Compound_472	Clc1ccc(cc1)c1nnc(o1)c1ccc(cc1)Cl	0.25	0.614	0.888	0.806	0.56	0.646	0.751	0.28	0.629	0.343	0.683
Compound_473	O=C=Nc1ccc(cc1)Br	0.92	0.564	0.862	0.694	0.264	0.651	0.998	0.897	0.657	0.974	0.6
Compound_474	O=N(=O)c1cc(cc(c1N(C)C)N(=O)=O)N(=O)=O	0.989	0.319	0.573	0.546	0.654	0.178	0.99	0.98	0.767	0.996	0.906
Compound_475	NCCN1CCCC1=O	0.021	0.251	0.047	0.34	0.005	0.008	0.001	0.011	0.163	0.014	0.165
Compound_476	CCCCCCCCOc1ccc(cc1)C(=O)O	0.745	0.27	0.209	0.403	0.831	0.819	0.497	0.59	0.39	0.598	0.603
Compound_477	CCCCCCCCCCCCCCCCCC1=Nn2c(C1)nc1c2ccc(c1)S(=O)(=O)O	0.421	0.498	0.779	0.366	0.58	0.648	0.268	0.195	0.511	0.236	0.375
Compound_478	OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)Cl	0.284	0.408	0.415	0.455	0.433	0.611	0.218	0.958	0.407	0.968	0.468
Compound_479	CC(N(C(C)C)Cl)C	0.186	0.171	0.38	0.553	0.029	0.045	0.039	0.87	0.643	0.99	0.645
Compound_480	Nc1ccc(c(c1)C)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.673	0.452	0.993	0.511	0.734	0.719	0.982	0.917	0.484	0.289	0.128
Compound_481	O=N(=O)c1ccc(cc1)CCNS(=O)(=O)C	0.634	0.395	0.455	0.371	0.13	0.527	0.134	0.768	0.4	0.054	0.457
Compound_482	Oc1ccc(cc1N)S(=O)(=O)N(C)C	0.292	0.375	0.807	0.371	0.273	0.529	0.014	0.052	0.302	0.007	0.314
Compound_483	O=Cc1cccc(c1)C#N	0.929	0.233	0.525	0.581	0.262	0.234	0.993	0.325	0.895	0.93	0.937
Compound_484	O=Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	0.95	0.401	0.9	0.606	0.336	0.361	0.896	0.267	0.972	0.921	0.933
Compound_485	OCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.274	0.313	0.323	0.637	0.732	0.951	0.959	0.949	0.154	0.362	0.154
Compound_486	CCN(c1cccc(c1)C)CCN1C(=O)CCC1=O	0.08	0.609	0.26	0.483	0.067	0.052	0.302	0.51	0.555	0.521	0.233
Compound_487	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(nc1=O)N	0.584	0.381	0.005	0.386	0.093	0.065	0.006	0.008	0.172	0.007	0.413
Compound_488	CCOC(=O)c1cc2c([nH]1)ccc(c2)O	0.522	0.472	0.987	0.596	0.791	0.663	0.891	0.137	0.42	0.04	0.852
Compound_489	CCCCCCCOC(=O)C=C	0.991	0.009	0.234	0.807	0.761	0.422	0.999	0.999	0.971	1.0	0.94
Compound_490	c1ccc(nc1)C1=NCCN=C1c1ccccn1	0.222	0.664	0.48	0.518	0.16	0.903	0.015	0.693	0.768	0.01	0.568
Compound_491	CC(OC(=O)C(Cl)Cl)C	0.892	0.097	0.138	0.506	0.198	0.155	0.998	0.997	0.862	0.949	0.893
Compound_492	O=Cc1cc(Br)ccc1OC	0.827	0.242	0.736	0.716	0.586	0.588	0.712	0.034	0.511	0.916	0.816
Compound_493	C/C=C(\COC(=O)C)/C=O	0.924	0.103	0.633	0.7	0.353	0.244	0.994	0.997	0.907	0.977	0.981
Compound_494	CCCCC(=O)c1ccc(cc1)Cl	0.91	0.102	0.551	0.58	0.238	0.466	0.959	0.811	0.392	0.985	0.564
Compound_495	CC(P)(C)C	0.876	0.062	0.428	0.507	0.14	0.014	0.978	0.792	0.941	0.999	0.764
Compound_496	ClC1(Cl)c2ccccc2c2c1cccc2	0.962	0.685	0.914	0.772	0.719	0.654	0.958	0.957	0.629	0.999	0.952
Compound_497	ClC(=O)Cc1ccc(cc1)Cl	0.743	0.115	0.48	0.707	0.264	0.156	0.999	0.977	0.605	0.989	0.548
Compound_498	O=N(=O)c1ccc(c(c1)C(=S)N)N	0.919	0.222	0.777	0.613	0.038	0.768	0.945	0.938	0.903	0.975	0.822
Compound_499	S=C=NCCC1CCC(CC1)CCN=C=S	0.955	0.239	0.53	0.469	0.131	0.877	0.598	0.642	0.786	0.997	0.893
Compound_500	COc1cc(ccc1O)CC(=O)C	0.46	0.141	0.623	0.667	0.426	0.113	0.932	0.331	0.427	0.481	0.19
Compound_501	O=C(c1cccnc1)NCc1ccccc1	0.151	0.525	0.585	0.346	0.014	0.136	0.0	0.009	0.145	0.066	0.405
Compound_502	N#CCCN(c1ccccc1)CCOC(=O)c1ccccc1	0.338	0.538	0.19	0.577	0.701	0.399	0.026	0.605	0.425	0.747	0.929
Compound_503	ClCc1ccc2c(c1)cccc2	0.962	0.595	0.961	0.711	0.49	0.613	0.994	0.988	1.002	0.999	0.99
Compound_504	CCCCCCCCCCCCCCCC(=O)NCCNCCO	0.038	0.114	0.001	0.17	0.02	0.177	0.007	0.024	0.29	0.023	0.075
Compound_505	COc1ccc(cc1N(Cc1ccccc1)Cc1ccccc1)NC(=O)C	0.262	0.649	0.845	0.514	0.51	0.621	0.243	0.061	0.634	0.179	0.088
Compound_506	COc1cc(N=Nc2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(Cc1ccccc1)Cc1ccccc1)NC(=O)C	0.758	0.727	0.702	0.553	0.701	0.652	0.905	0.439	0.574	0.968	0.613
Compound_507	O=N(=O)c1cc(cc(c1S(=O)(=O)O)N(=O)=O)N(=O)=O	0.782	0.276	0.969	0.4	0.523	0.525	0.792	0.974	0.416	0.2	0.31
Compound_508	OCCCCC[NH3+]	0.024	0.074	0.096	0.463	0.005	0.033	0.002	0.167	0.078	0.48	0.423
Compound_509	ClC(=O)c1ccc(o1)N(=O)=O	0.225	0.387	0.619	0.566	0.342	0.591	0.853	1.0	0.819	0.996	0.343
Compound_510	CCOC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C	0.118	0.309	0.198	0.679	0.156	0.092	0.322	0.249	0.289	0.004	0.087
Compound_511	COCc1ccc(cc1)Oc1ccc(cc1)COC	0.704	0.587	0.825	0.627	0.859	0.847	0.951	0.599	0.602	0.79	0.619
Compound_512	Brc1ccc(cc1)C1CCCCC1	0.939	0.234	0.475	0.619	0.186	0.591	0.984	0.904	0.556	0.996	0.417
Compound_513	N#CC(=Cc1ccccc1)c1ccccc1	0.835	0.706	0.393	0.59	0.738	0.228	0.993	0.938	0.957	0.99	0.989
Compound_514	O=CN1CCCCCC1	0.552	0.214	0.277	0.488	0.078	0.524	0.018	0.79	0.538	0.973	0.342
Compound_515	N#CC1(CCC(=O)CC1)c1ccccc1	0.947	0.442	0.565	0.618	0.474	0.278	0.322	0.636	0.511	0.719	0.943
Compound_516	CCOc1cccc(c1)C#N	0.716	0.146	0.805	0.711	0.511	0.097	0.601	0.898	0.335	0.764	0.805
Compound_517	CCOc1ccc(cc1)N=Nc1cc(OC)c(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O	0.718	0.586	0.966	0.461	0.75	0.668	0.396	0.092	0.311	0.83	0.23
Compound_518	OCC(OCC=C)CO	0.902	0.295	0.134	0.529	0.5	0.409	0.401	0.981	0.074	0.622	0.726
Compound_519	O[C@@H]1CCC[C@H]1C	0.767	0.296	0.056	0.506	0.04	0.043	0.893	0.268	0.158	0.65	0.139
Compound_520	O=C(C(Cl)(Cl)Cl)OCCOC(=O)C(Cl)(Cl)Cl	0.869	0.083	0.711	0.708	0.258	0.475	0.873	0.942	0.393	0.917	0.973
Compound_521	N#CC(N=NC(C)(C)C)(C)C	0.511	0.107	0.028	0.478	0.133	0.07	0.779	0.959	0.752	0.836	0.714
Compound_522	N#CC1(CCCCC1)N=NC(C)(C)C	0.677	0.3	0.024	0.51	0.217	0.244	0.642	0.991	0.616	0.404	0.595
Compound_523	CCCCCCCCCCCCCCCCCCNC(=O)CCCCC(=O)NCCCCCCCCCCCCCCCCCC	0.305	0.055	0.043	0.287	0.026	0.176	0.302	0.097	0.422	0.149	0.207
Compound_524	OCCC1CNCCN1	0.008	0.161	0.008	0.164	0.005	0.012	-0.0	0.035	0.009	0.012	0.097
Compound_525	CC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C	0.852	0.702	0.135	0.6	0.923	0.558	0.978	0.983	0.565	0.895	0.231
Compound_526	[NH3+]CC1CC1	0.096	0.132	0.234	0.382	0.034	0.024	0.001	0.135	0.79	0.884	0.6
Compound_527	Clc1ccc(c(c1)C(=O)O)N(=O)=O	0.854	0.224	0.351	0.482	0.564	0.216	0.928	0.962	0.504	0.986	0.878
Compound_528	COc1cc(CCC(=O)O)cc(c1OC)OC	0.393	0.21	0.202	0.274	0.409	0.065	0.899	0.019	0.731	0.055	0.027
Compound_529	CCCCCC(=O)OCCOCCOCCOC(=O)CCCCC	0.85	0.011	0.221	0.748	0.113	0.148	0.985	0.597	0.339	0.996	0.871
Compound_530	O=C1CCCN1Cc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.565	0.62	0.885	0.669	0.875	0.862	0.917	0.841	0.462	0.719	0.73
Compound_531	CC(CCOC(=O)C1CCCCC1)C	0.803	0.064	0.679	0.653	0.062	0.016	0.985	0.346	0.138	0.977	0.31
Compound_532	O/N=C/c1c(Cl)cccc1Cl	0.768	0.256	0.69	0.625	0.34	0.369	0.494	0.68	0.375	0.971	0.891
Compound_533	CC(Nc1ccc(cc1)N(=O)=O)C	0.846	0.186	0.94	0.426	0.083	0.651	0.013	0.956	0.079	0.992	0.846
Compound_534	Clc1ccc(c(c1)C(=O)c1ccccc1Cl)Cl	0.846	0.465	0.934	0.714	0.68	0.674	0.95	0.92	0.765	0.999	0.993
Compound_535	CCC1C(=O)NC(=O)NC1=O	0.146	0.149	0.099	0.21	0.019	0.031	0.006	0.025	0.178	0.026	0.093
Compound_536	C=CCC(CC=C)(O)C	0.783	0.079	0.163	0.586	0.248	0.013	0.772	0.964	0.334	0.844	0.615
Compound_537	CC(=CCC1CCCC1=O)C	0.963	0.353	0.433	0.666	0.106	0.014	0.759	0.776	0.259	0.999	0.963
Compound_538	OCCN(C=O)CCO	0.052	0.021	0.122	0.454	0.024	0.165	0.013	0.139	0.228	0.039	0.197
Compound_539	O=C(c1ccccc1)COC(=O)C(C)(C)C	0.586	0.137	0.684	0.554	0.021	0.262	0.985	0.649	0.389	0.053	0.518
Compound_540	CC1c2ccccc2c2c1cccc2	0.903	0.671	0.927	0.722	0.266	0.312	0.589	0.934	0.705	0.999	0.895
Compound_541	Cc1ccc2c(c1)c1ccccc1C2	0.908	0.671	0.939	0.759	0.202	0.385	0.897	0.979	0.94	0.999	0.895
Compound_542	Clc1cccc2c1cc[nH]2	0.765	0.516	0.984	0.525	0.585	0.649	0.064	0.604	0.957	0.969	0.68
Compound_543	CCCOP(=S)(OCCC)Cl	0.69	0.261	0.397	0.676	0.075	0.018	1.0	0.989	0.675	0.993	0.692
Compound_544	CCCC(=O)c1ccc2c(c1)Nc1c(S2)cccc1	0.406	0.656	0.392	0.462	0.86	0.315	0.886	0.667	0.511	0.167	0.561
Compound_545	CCOC(=O)c1ccccn1	0.135	0.254	0.722	0.521	0.079	0.089	0.08	0.364	0.465	0.057	0.533
Compound_546	COc1ccc(c(c1)Br)OC	0.962	0.168	0.822	0.736	0.39	0.49	0.996	0.069	0.702	0.977	0.821
Compound_547	Nc1ccc(cc1)N1CCOCC1	0.438	0.362	0.902	0.499	0.079	0.399	0.012	0.982	0.551	0.168	0.364
Compound_548	CSc1cccc(c1)N(=O)=O	0.957	0.145	0.878	0.696	0.214	0.448	0.998	0.84	0.451	0.999	0.867
Compound_549	Oc1cc(cc2c1cc(cc2)Nc1cccc(c1)S(=O)(=O)O)S(=O)(=O)O	0.665	0.244	0.972	0.657	0.799	0.703	0.731	0.94	0.511	0.46	0.862
Compound_550	OCC(CCC#N)(C)C	0.891	0.115	0.053	0.487	0.157	0.08	0.57	0.716	0.408	0.004	0.603
Compound_551	CCCCCCN=C=O	0.887	0.11	0.498	0.567	0.018	0.189	0.194	0.901	0.923	0.981	0.678
Compound_552	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCCN(C)C	0.253	0.61	0.226	0.283	0.35	0.111	0.194	0.321	0.43	0.012	0.427
Compound_553	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)CC	0.936	0.011	0.229	0.63	0.166	0.12	0.992	0.643	0.206	0.965	0.924
Compound_554	CCOCCCN(C)C	0.083	0.15	0.011	0.146	0.016	0.067	0.009	0.074	0.236	0.243	0.539
Compound_555	Oc1ccc(c2c1C(=O)c1c(C2=O)c(O)cc(c1N)Br)NCc1ccccc1	0.753	0.606	0.99	0.704	0.694	0.646	0.889	0.98	0.491	0.264	0.908
Compound_556	CCCCCOP(=O)(OCCCCC)OCCCCC	0.86	0.054	0.346	0.604	0.077	0.067	0.997	0.849	0.605	0.997	0.686
Compound_557	CCCCCCOP(=O)(OCCCCCC)OCCCCCC	0.911	0.054	0.346	0.604	0.103	0.102	0.999	0.849	0.71	0.997	0.686
Compound_558	CCOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.505	0.745	0.641	0.666	0.986	0.901	0.413	0.859	0.321	0.935	0.443
Compound_559	OC(=O)CN(Cc1cc(ccc1O)C1(OC(=O)c2c1cccc2)c1ccc(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O	0.599	0.628	0.501	0.273	0.932	0.912	0.752	0.102	0.425	0.031	0.387
Compound_560	CCc1ccc(cc1)I	0.837	0.202	0.583	0.637	0.179	0.175	0.997	0.3	0.609	0.996	0.168
Compound_561	CCc1ccc(cc1)C#N	0.932	0.197	0.52	0.607	0.48	0.062	0.982	0.632	0.89	0.958	0.774
Compound_562	[S-]c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)[S-]	0.276	0.492	0.931	0.596	0.766	0.652	0.994	0.121	0.492	0.675	0.958
Compound_563	CCSC(=O)COc1ccc(cc1C)Cl	0.235	0.358	0.925	0.707	0.136	0.311	0.208	0.937	0.301	0.997	0.825
Compound_564	Oc1c(Cl)cc(cc1Cl)S(=O)(=O)O	0.725	0.423	0.753	0.46	0.725	0.636	0.892	0.578	0.477	0.977	0.099
Compound_565	CN1c2cc(ccc2Sc2c1cccc2)C(=O)C	0.386	0.722	0.881	0.608	0.837	0.259	0.384	0.258	0.779	0.253	0.463
Compound_566	CCCCCCCCCCCCCCCCCc1nc(N)nc(n1)N	0.642	0.36	0.688	0.518	0.149	0.636	0.245	0.502	0.892	0.584	0.261
Compound_567	CCCCCCCCCCCc1nc(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_568	CCCCCCCCC=CCCCCCCCC(=O)OC1COC2C1OCC2O	0.966	0.517	0.081	0.656	0.64	0.133	0.947	0.9	0.24	0.98	0.411
Compound_569	CN1CCS(=O)(=O)CC1	0.092	0.409	0.013	0.142	0.027	0.029	0.015	0.11	0.36	0.24	0.111
Compound_570	C(CN=C/C=C/c1ccccc1)CN=C/C=C/c1ccccc1	0.499	0.633	0.818	0.682	0.211	0.751	0.757	0.565	0.445	0.486	0.507
Compound_571	c1ccc2c(c1)cnnc2	0.798	0.731	0.975	0.569	0.059	0.098	0.198	0.758	0.951	0.616	0.914
Compound_572	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)(CO)CO	0.89	0.06	0.107	0.724	0.093	0.197	0.834	0.575	0.099	0.677	0.765
Compound_573	CCCCCCCS(=O)CCCCCCC	0.808	0.111	0.315	0.548	0.176	0.049	0.978	0.667	0.46	1.0	0.652
Compound_574	CCCCCCCCCc1ccc2c(c1CCCCCCCCC)cccc2	0.889	0.445	0.803	0.611	0.196	0.46	0.984	0.917	0.974	1.0	0.944
Compound_575	ONC(C)(C)C	0.364	0.097	0.313	0.497	0.014	0.059	0.234	0.678	0.193	0.623	0.289
Compound_576	Cc1ccc2c(c1)sc(n2)N	0.802	0.797	0.971	0.632	0.319	0.903	0.958	0.944	0.91	0.735	0.184
Compound_577	Clc1ccc2c(c1)[nH]c(=S)[nH]2	0.747	0.54	0.433	0.488	0.166	0.663	0.085	0.015	1.002	0.959	0.78
Compound_578	CCCCCCCCCCCCCCCCCCP(=O)(OC)O	0.896	0.062	0.143	0.375	0.671	0.614	0.999	0.068	0.948	0.464	0.468
Compound_579	CCOP(=O)(CC#N)OCC	0.94	0.174	0.342	0.524	0.411	0.309	0.84	0.668	0.549	0.435	0.758
Compound_580	CCCC/C=C/C(=O)O	0.681	0.025	0.124	0.317	0.531	0.036	0.993	0.645	0.895	0.643	0.459
Compound_581	c1ccc(cc1)c1cc2n(c1)cccc2	0.838	0.647	0.704	0.726	0.176	0.793	0.048	0.383	0.984	0.964	0.805
Compound_582	Clc1cccc2c1cns2	0.654	0.633	0.98	0.574	0.632	0.652	0.968	0.649	0.958	0.989	0.435
Compound_583	c1ccc2c(c1)ncnc2	0.493	0.681	0.997	0.631	0.216	0.425	0.021	0.375	0.947	0.95	0.88
Compound_584	COc1ccccc1OC(C)C	0.57	0.108	0.813	0.564	0.205	0.05	0.896	0.072	0.628	0.958	0.427
Compound_585	OC(=O)COc1ccccc1C(=O)N	0.136	0.414	0.138	0.244	0.016	0.058	0.773	0.002	0.426	0.007	0.085
Compound_586	CCOc1ccc(cc1O)C=O	0.72	0.156	0.434	0.616	0.526	0.171	0.384	0.87	0.142	0.646	0.423
Compound_587	CCCCCCCCCCCCCCCCc1ccccc1O	0.756	0.293	0.529	0.567	0.376	0.699	0.89	0.948	0.95	0.99	0.664
Compound_588	OC(=O)CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.617	0.299	0.095	0.232	0.811	0.626	0.994	0.013	0.203	0.353	0.374
Compound_589	NC(=N)c1ccc(cc1)N(=O)=O	0.884	0.217	0.69	0.52	0.147	0.345	0.912	0.983	0.744	0.912	0.672
Compound_590	Cc1c2ccc3c(c2cc2c1cccc2)cccc3	0.959	0.562	0.944	0.636	0.813	0.695	0.996	0.987	0.91	0.999	0.918
Compound_591	CCCCCCCCCCCCCCCCCCNc1ccccc1	0.639	0.25	0.926	0.451	0.193	0.617	0.428	0.494	0.993	0.771	0.11
Compound_592	CCCCCNC	0.061	0.064	0.037	0.333	0.007	0.012	0.001	0.093	0.872	0.414	0.233
Compound_593	C1OCc2c(O1)cccc2	0.313	0.537	0.938	0.58	0.062	0.282	0.424	0.876	0.765	0.986	0.862
Compound_594	C1=CC2=C(CC1)N=CCC2	0.324	0.503	0.832	0.646	0.399	0.647	0.095	0.848	0.872	0.371	0.442
Compound_595	CC(CCCCCCCCCC(=O)O)C	0.754	0.026	0.624	0.153	0.083	0.005	0.888	0.122	0.038	0.613	0.12
Compound_596	Ic1ncnc2c1[nH]cn2	0.37	0.59	0.947	0.398	0.355	0.702	0.002	0.729	0.574	0.522	0.264
Compound_597	Clc1cc(Cc2cc(Cl)c(c(c2)Cl)N)cc(c1N)Cl	0.763	0.697	0.96	0.591	0.763	0.821	0.999	0.793	0.912	0.993	0.931
Compound_598	COc1ccc(cc1)COC(=O)N=N#N	0.468	0.381	0.654	0.675	0.26	0.302	0.511	0.042	0.623	0.083	0.189
Compound_599	ClS(=O)(=O)C(Cl)(Cl)Cl	0.85	0.15	0.407	0.632	0.758	0.422	0.846	0.993	0.127	0.998	0.604
Compound_600	c1ccc(cc1)CN1CN(CN(C1)Cc1ccccc1)Cc1ccccc1	0.284	0.535	0.142	0.229	0.384	0.849	0.693	0.887	0.766	0.812	0.163
Compound_601	c1ccc2c(c1)nncn2	0.39	0.708	0.695	0.571	0.101	0.329	0.264	0.018	0.971	0.458	0.801
Compound_602	ClCC(=O)OC=C	0.898	0.063	0.37	0.663	0.245	0.015	0.995	0.995	0.939	0.983	0.963
Compound_603	CCCCc1ccccc1C(=O)C	0.639	0.187	0.773	0.48	0.041	0.058	0.326	0.566	0.943	0.972	0.689
Compound_604	CCC1CN1	0.038	0.14	0.108	0.236	0.369	0.348	0.001	0.015	0.696	0.785	0.275
Compound_605	CCC(C(=O)OOC(C)(C)C)CC	0.84	0.029	0.089	0.501	0.105	0.027	0.766	0.675	0.424	0.933	0.739
Compound_606	[O-]C(=O)C1CCN(CC1)C(=O)C	0.221	0.264	0.122	0.322	0.009	0.017	0.031	0.383	0.314	0.499	0.15
Compound_607	O=c1[nH]c(=O)c2c1cc1c(=O)[nH]c(=O)c1c2	0.655	0.337	0.706	0.533	0.028	0.299	0.561	0.194	0.931	0.616	0.919
Compound_608	CCc1nc2ccccc2c(=O)n1c1c(Cl)cccc1Cl	0.594	0.645	0.558	0.517	0.78	0.747	0.986	0.242	0.374	0.029	0.265
Compound_609	N#CCCN(c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)N(=O)=O)CC	0.826	0.582	0.964	0.622	0.266	0.728	0.104	0.964	0.647	0.601	0.737
Compound_610	O=C(c1ccc(cc1)F)C1CCNCC1	0.045	0.206	0.17	0.333	0.007	0.106	0.001	0.226	0.305	0.06	0.013
Compound_611	COc1ccccc1C(=O)c1ccccc1	0.757	0.688	0.749	0.651	0.195	0.589	0.856	0.019	0.886	0.509	0.86
Compound_612	Clc1cc(cc(c1O)Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Cl)c(c(c1)Br)O	0.265	0.572	0.423	0.653	0.708	0.664	0.119	0.559	0.535	0.987	0.429
Compound_613	BrCCCCCC(=O)OCC	0.73	0.033	0.551	0.778	0.172	0.066	0.998	0.979	0.098	1.0	0.966
Compound_614	Clc1ccc(c(c1)O)NC(=O)N(C)C	0.853	0.52	0.853	0.62	0.659	0.31	0.109	0.462	0.481	0.344	0.179
Compound_615	CN(c1ccc(cn1)N(=O)=O)C	0.409	0.391	0.5	0.466	0.113	0.106	0.116	0.421	0.354	0.647	0.774
Compound_616	CCCCCCCCCc1ccccc1OC(=O)CCCCC(=O)Oc1ccccc1CCCCCCCCC	0.476	0.66	0.459	0.593	0.684	0.434	0.985	0.907	0.285	0.976	0.903
Compound_617	COc1ccc2c(c1)oc(=O)cc2C	0.879	0.758	0.972	0.739	0.609	0.17	0.481	0.495	0.874	0.628	0.939
Compound_618	O=C=NC1CCC(CC1)N=C=O	0.865	0.394	0.362	0.505	0.078	0.734	0.174	0.925	0.595	0.951	0.674
Compound_619	CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC	0.14	0.231	0.104	0.522	0.219	0.916	0.049	0.653	0.943	0.999	0.626
Compound_620	c1ccc(cc1)NC(=Nc1ccccc1)c1ccccc1	0.695	0.739	0.731	0.507	0.75	0.969	0.96	0.66	0.908	0.985	0.661
Compound_621	COC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1	0.304	0.246	0.068	0.315	0.149	0.679	0.002	0.289	0.294	0.086	0.274
Compound_622	NNC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1	0.235	0.278	0.363	0.305	0.282	0.678	0.0	0.241	0.423	0.007	0.389
Compound_623	O=C1OCCC1(Br)Br	0.757	0.28	0.464	0.732	0.685	0.211	0.999	0.94	0.741	0.91	0.875
Compound_624	C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C	0.699	0.734	0.83	0.594	0.659	0.28	0.381	0.82	0.604	0.997	0.884
Compound_625	O=C1CCCCCCCCC(=O)O1	0.85	0.131	0.296	0.568	0.093	0.036	0.956	0.957	0.09	0.722	0.446
Compound_626	O=N(=O)C1=CCCCC1	0.799	0.306	0.419	0.583	0.251	0.698	0.971	0.948	0.839	0.98	0.893
Compound_627	O=N(=O)C1CCCC1	0.716	0.253	0.278	0.485	0.071	0.537	0.153	0.944	0.652	0.977	0.819
Compound_628	Clc1nc(Cl)c2c(n1)nc([nH]2)Cl	0.646	0.574	0.879	0.458	0.5	0.706	0.079	0.825	0.892	0.632	0.138
Compound_629	CCC(=O)Nc1ccccc1C(=O)OC	0.274	0.413	0.357	0.436	0.058	0.225	0.628	0.068	0.411	0.027	0.075
Compound_630	Cc1cc(cc(c1O)O)C(CC(C)(C)C)(C)C	0.92	0.112	0.511	0.543	0.623	0.365	0.157	0.878	0.684	0.962	0.272
Compound_631	C=CCOC(=O)c1cccnc1	0.24	0.322	0.978	0.665	0.025	0.044	0.065	0.802	0.056	0.194	0.544
Compound_632	ClC(c1ccccc1C(Cl)Cl)Cl	0.917	0.105	0.846	0.669	0.597	0.805	0.995	0.97	0.668	0.999	0.63
Compound_633	OC(=O)CN1C(=S)S/C(=C(\C=C/2\SCCN2C)/C)/C1=O	0.341	0.599	0.008	0.259	0.357	0.36	0.323	0.315	0.731	0.808	0.445
Compound_634	C=CCOC(COCC=C)COCC=C	0.963	0.186	0.498	0.669	0.696	0.449	0.992	0.986	0.24	0.996	0.937
Compound_635	C=CCC1C(=O)NC(=O)NC1=O	0.135	0.2	0.128	0.376	0.084	0.044	0.007	0.962	0.21	0.147	0.309
Compound_636	O=C1CC(=O)N(C(=O)N1)C	0.095	0.241	0.07	0.225	0.013	0.021	0.001	0.028	0.39	0.022	0.138
Compound_637	Clc1ccc2c(c1)CCN2	0.377	0.314	0.93	0.362	0.338	0.366	0.061	0.181	0.835	0.056	0.122
Compound_638	CCSc1nnc(s1)N	0.438	0.292	0.712	0.54	0.286	0.21	0.168	0.03	0.373	0.221	0.433
Compound_639	CCCCCCCCCCCCCCCCCCSc1ccccc1N1N=C(CC1=O)NC(=O)c1ccccc1S(=O)(=O)O	0.612	0.599	0.64	0.354	0.757	0.638	0.074	0.29	0.407	0.125	0.375
Compound_640	NC(=NC(=O)c1nc(Cl)cnc1NCC1CC1)N	0.102	0.428	0.107	0.493	0.263	0.271	0.002	0.637	0.488	0.074	0.108
Compound_641	ClCC=C(Cl)Cl	0.936	0.348	0.63	0.633	0.435	0.442	0.997	0.995	0.521	0.998	0.921
Compound_642	c1ccc2c(c1)C=Cc1c(C2)cccc1	0.805	0.602	0.899	0.593	0.283	0.116	0.987	0.937	0.939	0.998	0.919
Compound_643	ClCC1OCCO1	0.837	0.157	0.46	0.517	0.031	0.061	0.984	0.966	0.504	0.986	0.934
Compound_644	CCC1OCCO1	0.748	0.159	0.201	0.511	0.046	0.104	0.997	0.642	0.339	0.998	0.801
Compound_645	CCCCCCCCCCCCCCCN	0.321	0.023	0.057	0.403	0.03	0.194	0.028	0.033	0.773	0.955	0.223
Compound_646	c1ccc2c(c1)Oc1ccccc1C=N2	0.262	0.726	0.825	0.601	0.491	0.282	0.97	0.274	0.815	0.998	0.943
Compound_647	COc1cc(ccc1NC(=O)Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O)N=Nc1cccc(c1)S(=O)(=O)O	0.678	0.409	0.989	0.482	0.763	0.657	0.496	0.337	0.403	0.059	0.283
Compound_648	O=C(c1ccc(c(c1)C)C)c1ccccc1	0.902	0.517	0.813	0.541	0.068	0.462	0.513	0.268	0.84	0.972	0.941
Compound_649	OCCCC=O	0.434	0.133	0.088	0.446	0.064	0.499	0.962	0.202	0.106	0.009	0.683
Compound_650	COc1cc(OC)cc(c1C#N)OC	0.899	0.171	0.93	0.715	0.5	0.115	0.479	0.13	0.866	0.461	0.77
Compound_651	CCCCN(CCC#N)CCCC	0.39	0.237	0.043	0.135	0.124	0.064	0.011	0.409	0.672	0.957	0.836
Compound_652	CCCCCCCCCCCCCCCCN1CCOCC1	0.583	0.28	0.052	0.093	0.036	0.505	0.767	0.522	0.474	0.637	0.144
Compound_653	CCCCCCCCCCCCCCN1CCOCC1	0.583	0.28	0.052	0.093	0.036	0.505	0.767	0.522	0.474	0.637	0.144
Compound_654	CCCCCCCCCCN1CCOCC1	0.583	0.28	0.052	0.093	0.025	0.14	0.008	0.522	0.474	0.637	0.144
Compound_655	CCCCCCCCCCCCCCNCCO	0.065	0.111	0.012	0.346	0.032	0.189	0.045	0.098	0.478	0.789	0.087
Compound_656	OC(=O)CCN1CC1	0.022	0.27	0.012	0.036	0.55	0.348	0.004	0.294	0.131	0.066	0.203
Compound_657	CN(CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C)C	0.262	0.61	0.137	0.258	0.818	0.24	0.548	0.548	0.52	0.012	0.427
Compound_658	Nc1cccc(c1)OS(=O)(=O)N(C)C	0.468	0.477	0.842	0.654	0.32	0.211	0.269	0.899	0.302	0.012	0.508
Compound_659	O=C1OC(=N/C/1=C/c1ccc(cc1)/C=C\1/N=C(OC1=O)c1ccccc1)c1ccccc1	0.669	0.6	0.705	0.613	0.682	0.766	0.986	0.738	0.715	0.344	0.794
Compound_660	O=N(=O)c1cccc2c1nccc2c1ccccc1	0.805	0.679	0.983	0.785	0.572	0.232	0.85	0.908	0.807	0.964	0.934
Compound_661	Brc1cc(Br)c(c(c1)C(=O)Nc1ccccc1)O	0.948	0.722	0.978	0.831	0.675	0.871	0.863	0.989	0.341	0.987	0.918
Compound_662	Clc1ccc(c(c1)Nc1ccccc1)N(=O)=O	0.994	0.558	0.875	0.619	0.784	0.275	0.988	0.998	0.859	1.0	0.967
Compound_663	O=N(=O)c1cnc(c(c1)N(=O)=O)Cl	0.459	0.359	0.899	0.507	0.249	0.148	0.815	0.743	0.914	0.989	0.887
Compound_664	ClC(=O)c1cc(ccc1Cl)N(=O)=O	0.989	0.2	0.861	0.777	0.471	0.409	0.998	0.995	0.536	0.998	0.872
Compound_665	COC(=O)OCCN(c1cccc(c1)C)CCOC(=O)OC	0.187	0.539	0.929	0.587	0.127	0.112	0.075	0.763	0.657	0.106	0.554
Compound_666	O=CC#Cc1ccccc1	0.868	0.225	0.743	0.531	0.046	0.86	0.999	0.531	0.811	0.989	0.618
Compound_667	OCCNS(=O)(=O)c1cc(N)cc(c1C)C	0.118	0.363	0.102	0.18	0.14	0.658	0.008	0.005	0.123	-0.0	0.122
Compound_668	COc1ccc2c(c1)n(CC(=O)O)c(c2C(=O)c1ccc(cc1)Cl)C	0.569	0.615	0.758	0.38	0.939	0.594	0.787	0.085	0.318	0.14	0.815
Compound_669	O=C(c1ccc(cc1)O)OC(C)(C)C	0.698	0.127	0.587	0.699	0.887	0.898	0.343	0.136	0.873	0.074	0.075
Compound_670	OCCN1CNC(=O)NC1	0.029	0.167	0.129	0.137	0.024	0.007	0.0	0.083	0.183	0.016	0.112
Compound_671	CCC(=O)NO	0.238	0.092	0.304	0.364	0.032	0.026	0.247	0.04	0.255	0.279	0.338
Compound_672	OCCS(=O)(=O)CCO	0.388	0.103	0.065	0.486	0.078	0.068	0.132	0.339	0.344	0.613	0.213
Compound_673	CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)Cl)N	0.746	0.413	0.77	0.627	0.536	0.532	0.911	0.659	0.438	0.848	0.345
Compound_674	NC(=Nc1nc2c(s1)cccc2)N	0.767	0.772	0.862	0.514	0.278	0.888	0.094	0.634	0.88	0.763	0.253
Compound_675	CCCCOn1c(=O)c2cccc3c2c(c1=O)ccc3OC	0.512	0.728	0.715	0.62	0.709	0.987	0.758	0.6	0.521	0.041	0.714
Compound_676	C=CCC(C(=O)O)C(=O)O	0.355	0.096	0.102	0.284	0.337	0.02	0.367	0.883	0.03	0.215	0.5
Compound_677	Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N	0.472	0.635	0.978	0.503	0.915	0.993	0.999	0.845	0.954	0.955	0.883
Compound_678	CN(c1ccccc1)C(=O)CC(=O)C	0.909	0.399	0.426	0.507	0.086	0.205	0.723	0.113	0.456	0.113	0.29
Compound_679	O=C(Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O	0.827	0.753	0.922	0.549	0.969	0.857	0.622	0.663	0.768	0.607	0.289
Compound_680	Cc1ccc2c(c1Br)cccc2	0.977	0.361	0.871	0.682	0.527	0.86	0.962	0.703	0.856	1.0	0.923
Compound_681	CCCC#CCC	0.813	0.137	0.287	0.547	0.055	0.614	0.992	0.897	0.791	1.0	0.712
Compound_682	CCN(CCc1ccccn1)CC	0.033	0.41	0.096	0.109	0.049	0.375	0.011	0.364	0.54	0.048	0.054
Compound_683	CSCCSP(=O)(OC)OC	0.838	0.048	0.693	0.599	0.1	0.063	0.985	0.733	0.497	0.946	0.681
Compound_684	O=S(Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O	0.911	0.727	0.91	0.711	0.858	0.924	0.999	0.99	0.176	0.995	0.569
Compound_685	NCCCNCCCCCCCCCCCCCCCCCCc1ccccc1	0.086	0.197	0.031	0.386	0.012	0.477	0.191	0.019	0.336	0.024	0.02
Compound_686	CCCCC(=O)c1ccc(cc1)O	0.938	0.149	0.464	0.551	0.669	0.963	0.869	0.877	0.499	0.065	0.217
Compound_687	CCCCCCCC(=O)c1ccc(cc1)O	0.97	0.226	0.464	0.551	0.742	0.974	0.492	0.877	0.574	0.905	0.678
Compound_688	CCCCCCCCCCCCCCCCc1ccc(cc1)O	0.934	0.137	0.355	0.573	0.686	0.959	0.835	0.949	0.963	0.978	0.723
Compound_689	OC(=O)c1cc(S)c(cc1S)C(=O)O	0.462	0.262	0.126	0.361	0.289	0.638	0.629	0.337	0.781	0.122	0.46
Compound_690	CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1Br)NC(=O)C)Br	0.478	0.714	0.939	0.642	0.594	0.653	0.944	0.873	0.481	0.948	0.891
Compound_691	Oc1cccc(c1)N1CCCC1	0.749	0.33	0.335	0.601	0.622	0.094	0.155	0.76	0.226	0.249	0.263
Compound_692	Cc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.537	0.383	0.942	0.459	0.734	0.644	0.981	0.85	0.407	0.114	0.387
Compound_693	c1ccc(cc1)Cc1ccnc(c1)Cc1ccccc1	0.166	0.535	0.693	0.531	0.489	0.953	0.135	0.584	0.613	0.679	0.768
Compound_694	CCC(CN(C)C)(CO)CO	0.144	0.184	0.005	0.163	0.03	0.103	0.003	0.201	0.095	0.003	0.237
Compound_695	CCCNc1ccc(c[nH+]1)N(=O)=O	0.157	0.355	0.586	0.399	0.265	0.685	0.001	0.867	0.313	0.036	0.523
Compound_696	OCCNc1ccc(cn1)N(=O)=O	0.143	0.296	0.263	0.417	0.102	0.11	0.001	0.339	0.071	0.005	0.47
Compound_697	OCCN(c1ccc(cn1)N(=O)=O)C	0.163	0.329	0.101	0.398	0.124	0.104	0.069	0.472	0.055	0.005	0.387
Compound_698	CN1COCN(C1=S)C	0.279	0.256	0.107	0.546	0.042	0.366	0.013	0.829	0.869	0.959	0.289
Compound_699	[O-]P(=O)(C(=O)N)OCC	0.305	0.092	0.157	0.332	0.105	0.051	0.191	0.012	0.222	0.023	0.326
Compound_700	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cc(cc(c1C)N)S(=O)(=O)O	0.526	0.387	0.928	0.478	0.735	0.646	0.852	0.658	0.384	0.111	0.405
Compound_701	OCCNS(=O)(=O)c1cc(cc(c1C)C)N(=O)=O	0.342	0.382	0.18	0.23	0.161	0.616	0.008	0.281	0.227	0.001	0.4
Compound_702	Clc1ccc2c(c1)N(C(=O)C)c1ccccc1CC2	0.409	0.641	0.949	0.546	0.862	0.79	1.0	0.526	0.727	0.984	0.855
Compound_703	CCn1c(=CC=C2SC(=S)N(C2=O)CC(=O)O)sc2c1cccc2	0.54	0.468	0.13	0.398	0.596	0.353	0.976	0.204	0.926	0.443	0.347
Compound_704	CCN1C(=S)SC(=CC=c2oc3c(n2CC)cccc3)C1=O	0.505	0.51	0.389	0.59	0.144	0.588	0.393	0.383	0.523	0.928	0.441
Compound_705	CCn1ccc(=C2SC(=S)N(C2=O)CC)cc1	0.402	0.466	0.106	0.327	0.198	0.565	0.442	0.863	0.464	0.18	0.584
Compound_706	CCn1/c(=C/2\SC(=S)N(C2=O)c2ccccc2)/oc2c1cccc2	0.612	0.581	0.596	0.497	0.26	0.661	0.833	0.157	0.433	0.993	0.529
Compound_707	Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.451	0.303	0.651	0.66	0.531	0.551	0.42	0.233	0.442	0.014	0.402
Compound_708	Clc1nc(Oc2ccc(cc2)S(=O)(=O)O)nc(n1)Nc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)c(c(c1C)S(=O)(=O)O)C	0.654	0.433	0.994	0.544	0.726	0.659	0.907	0.757	0.441	0.15	0.653
Compound_709	COc1cc(ccc1C(=O)O)N(=O)=O	0.44	0.243	0.252	0.353	0.408	0.071	0.865	0.803	0.549	0.859	0.877
Compound_710	ClP(C(C)(C)C)Cl	0.86	0.223	0.428	0.554	0.235	0.028	0.992	0.99	0.947	0.998	0.646
Compound_711	Clc1ccc2c(c1)C(C)(C)C(=N2)C	0.442	0.592	0.945	0.733	0.634	0.307	0.95	0.707	0.91	0.943	0.573
Compound_712	CC(=O)Oc1cccc2c1nccc2	0.743	0.703	0.912	0.584	0.255	0.22	0.262	0.822	0.093	0.884	0.829
Compound_713	CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1	0.516	0.589	0.439	0.352	0.561	0.643	0.142	0.078	0.407	0.13	0.423
Compound_714	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Br)cc(cc1S(=O)(=O)C)N(=O)=O)CC	0.788	0.477	0.876	0.63	0.685	0.652	0.123	0.546	0.45	0.991	0.523
Compound_715	COC(=O)c1cccoc1=O	0.723	0.417	0.503	0.477	0.255	0.661	0.995	0.001	0.945	0.599	0.669
Compound_716	C#CC1(O)C(C)CCCC1(C)C	0.946	0.246	0.626	0.497	0.191	0.377	0.717	0.501	0.492	0.855	0.242
Compound_717	Brc1c(Br)c(Br)c2c(c1Br)C(=O)n1c2nc2c3c1cccc3ccc2	0.799	0.707	0.946	0.604	0.642	0.492	0.655	0.983	0.419	0.816	0.27
Compound_718	OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCC#N	0.8	0.605	0.017	0.497	0.691	0.652	0.028	0.786	0.5	0.443	0.587
Compound_719	CC(=O)N1CN(CN(C1)C(=O)C)C(=O)C	0.184	0.253	0.247	0.513	0.025	0.018	0.004	0.152	0.519	0.822	0.205
Compound_720	CCOC(=O)C(C(=O)OCC)Cc1ccc(c(c1)Cl)N(=O)=O	0.913	0.431	0.614	0.7	0.79	0.379	0.972	0.835	0.463	0.995	0.728
Compound_721	Cc1cc(C)c(c(c1C)C(=O)O)C	0.395	0.075	0.285	0.246	0.047	0.07	0.975	0.06	0.899	0.446	0.143
Compound_722	COC(=O)c1cc(OC)c(c(c1)OC)Br	0.809	0.211	0.909	0.67	0.489	0.639	0.911	0.022	0.596	0.81	0.589
Compound_723	COC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.552	0.56	0.872	0.67	0.979	0.799	1.0	0.901	0.896	0.632	0.573
Compound_724	CCOC(=O)C(=O)CC(C)C	0.649	0.018	0.8	0.612	0.011	0.019	0.984	0.704	0.054	0.915	0.85
Compound_725	CN(c1ccc2c(c1)[nH]c(=O)cc2C)C	0.642	0.696	0.786	0.446	0.608	0.533	0.685	0.418	0.947	0.159	0.337
Compound_726	CNc1cc2oc(=O)cc(c2cc1C)C	0.868	0.793	0.996	0.529	0.829	0.631	0.269	0.956	0.927	0.93	0.954
Compound_727	C[NH+]1CCCN(CC1)C(=S)SSC(=S)N1CCC[NH+](CC1)C	0.047	0.338	0.095	0.429	0.345	0.571	0.001	0.31	0.511	0.676	0.597
Compound_728	CC(OC(=O)Nc1cccc(c1)C)C	0.814	0.47	0.95	0.694	0.092	0.239	0.759	0.772	0.595	0.214	0.284
Compound_729	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)CC(=O)C(C)(C)C)Cl)C(CC)(C)C)(C)C	0.405	0.719	0.961	0.64	0.674	0.873	0.885	0.58	0.414	0.571	0.393
Compound_730	NCC(=O)OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl	0.109	0.103	0.003	0.261	0.649	0.309	0.005	0.002	0.403	0.024	0.117
Compound_731	CC(NS(=O)(=O)Cl)C	0.188	0.229	0.325	0.424	0.056	0.075	0.003	0.995	0.073	0.959	0.662
Compound_732	CCOc1cc(C)ccc1OCC	0.286	0.109	0.896	0.623	0.273	0.27	0.629	0.848	0.248	0.985	0.7
Compound_733	OC(=O)C(c1ccccc1)C(=O)O	0.032	0.098	0.049	0.195	0.102	0.064	0.203	0.033	0.123	0.007	0.21
Compound_734	O=Cc1cc(O)cc(c1)O	0.921	0.21	0.471	0.577	0.3	0.36	0.877	0.869	0.901	0.045	0.207
Compound_735	CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCC	0.95	0.011	0.296	0.734	0.217	0.159	0.998	0.631	0.35	0.998	0.876
Compound_736	N#CCCN1CCCC1	0.356	0.363	0.044	0.109	0.095	0.074	0.035	0.499	0.553	0.893	0.754
Compound_737	Clc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O	0.568	0.697	0.949	0.665	0.837	0.827	0.992	0.283	0.534	0.966	0.664
Compound_738	O=C(Nc1ccc(cc1)N)CCCCC(=O)Nc1ccc(cc1)N	0.629	0.467	0.814	0.596	0.307	0.896	0.252	0.206	0.381	0.047	0.416
Compound_739	CCCCCCCCCCCC#C	0.996	0.125	0.309	0.5	0.157	0.266	0.996	0.989	0.925	1.0	0.721
Compound_740	CC(=O)OCCN(c1cccc(c1)N)CCOC(=O)C	0.196	0.389	0.902	0.589	0.193	0.06	0.008	0.971	0.718	0.243	0.447
Compound_741	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)C(=O)O	0.587	0.601	0.615	0.395	0.67	0.803	0.875	0.504	0.376	0.077	0.564
Compound_742	c1ccc2c(c1)Sc1c(N2)nccc1	0.392	0.643	0.48	0.463	0.646	0.166	0.049	0.105	0.828	0.917	0.257
Compound_743	Nc1cc(N(=O)=O)c(cc1Cl)N	0.978	0.245	0.963	0.568	0.571	0.275	0.98	0.997	0.82	0.995	0.892
Compound_744	ClCC(=O)N(c1ccccc1)C	0.967	0.409	0.722	0.648	0.914	0.096	0.998	0.968	0.541	0.486	0.887
Compound_745	O=N(=O)c1ccc2c(c1)OCO2	0.874	0.49	0.983	0.59	0.385	0.572	0.996	0.961	0.571	0.999	0.865
Compound_746	NCc1ccc2c(c1)OCO2	0.358	0.303	0.862	0.521	0.025	0.648	0.006	0.075	0.185	0.515	0.444
Compound_747	c1ccc2c(c1)Oc1c(O2)cccc1	0.922	0.648	0.908	0.57	0.613	0.328	0.985	0.526	0.711	0.972	0.966
Compound_748	CC(c1ccc(cc1)Cl)C	0.82	0.154	0.645	0.597	0.33	0.272	0.983	0.305	0.556	0.983	0.053
Compound_749	CCCCCCCCCC(=O)CCC	0.979	0.019	0.315	0.548	0.048	0.024	0.991	0.667	0.693	1.0	0.929
Compound_750	CC(=O)Nc1cc(Cl)ccc1Cl	0.802	0.444	0.868	0.629	0.287	0.428	0.999	0.205	0.704	0.984	0.564
Compound_751	NNc1ccc(cc1C(=O)O)S(=O)(=O)O	0.203	0.232	0.891	0.543	0.458	0.628	0.079	0.269	0.434	0.001	0.344
Compound_752	Cc1ccc(cc1)OCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.472	0.778	1.0	0.774	0.971	0.89	0.994	0.954	0.58	0.501	0.932
Compound_753	C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N	0.112	0.143	0.071	0.4	0.12	0.174	0.014	0.748	0.171	0.023	0.159
Compound_754	C1CCC(CC1)P(C1CCCCC1)C1CCCCC1	0.875	0.214	0.179	0.492	0.964	0.901	0.997	0.635	0.904	1.0	0.573
Compound_755	C=CC1=CCCCC1	0.963	0.418	0.814	0.584	0.249	0.176	0.994	0.951	0.905	0.999	0.819
Compound_756	Cn1c(nc2c1cccc2)c1ccccc1	0.717	0.65	0.814	0.744	0.648	0.804	0.338	0.984	0.804	0.803	0.547
Compound_757	CCCCc1ccc(cc1)N=Cc1ccc(cc1)OC	0.453	0.709	0.537	0.673	0.805	0.992	0.401	0.392	0.802	0.867	0.766
Compound_758	CC(=O)Nc1ccc(cc1)OC(=O)C	0.236	0.36	0.699	0.544	0.476	0.225	0.052	0.033	0.623	0.049	0.033
Compound_759	Cc1ccc(c2c1nccc2)C	0.522	0.588	0.904	0.495	0.065	0.04	0.14	0.865	0.951	0.788	0.901
Compound_760	BrCCCC(=O)O	0.41	0.069	0.153	0.462	0.172	0.019	0.981	0.942	0.312	0.062	0.525
Compound_761	ClCCNC(=O)CC(=O)C	0.049	0.073	0.075	0.31	0.089	0.04	0.005	0.976	0.468	0.482	0.651
Compound_762	ClNC(C)C	0.227	0.155	0.334	0.555	0.03	0.023	0.003	0.86	0.127	0.978	0.609
Compound_763	CCCCCCCCCCCC(=O)Oc1c(Cl)cc(cc1Cl)Cl	0.857	0.292	0.5	0.734	0.321	0.235	0.997	0.935	0.464	1.0	0.796
Compound_764	COCC(C=O)(C)C	0.72	0.021	0.608	0.554	0.068	0.364	0.994	0.44	0.589	0.358	0.825
Compound_765	CCC(OO)(OO)C	0.796	0.067	0.365	0.529	0.068	0.045	0.96	0.606	0.353	0.282	0.26
Compound_766	O=Cc1ccccc1I	0.924	0.131	0.387	0.658	0.069	0.286	0.998	0.626	0.474	0.997	0.593
Compound_767	CNC(=O)Oc1ccccc1C(C)(C)C	0.375	0.417	0.458	0.407	0.142	0.221	0.012	0.993	0.688	0.03	0.088
Compound_768	S=C=NCCCc1ccccc1	0.31	0.257	0.697	0.513	0.025	0.893	0.872	0.49	0.719	0.968	0.918
Compound_769	NC1=NC(=NC(=O)C1)N	0.098	0.249	0.322	0.57	0.017	0.014	0.001	0.667	0.386	0.007	0.241
Compound_770	C=CC(=O)NCN(C)C	0.157	0.075	0.073	0.322	0.1	0.014	0.003	0.975	0.531	0.367	0.354
Compound_771	Clc1cc(Cl)c(c(c1)S(=O)(=O)[O-])O	0.827	0.497	0.172	0.446	0.801	0.743	0.929	0.915	0.511	0.916	0.135
Compound_772	C=Cc1ccc(cc1)OC(=O)C	0.841	0.288	0.645	0.659	0.394	0.099	0.493	0.91	0.84	0.988	0.084
Compound_773	CCSCC(C(=O)O)N	0.019	0.093	0.053	0.185	0.157	0.005	0.001	0.001	0.098	0.007	0.074
Compound_774	OCCCc1ccncc1	0.263	0.138	0.108	0.497	0.009	0.19	0.035	0.027	0.203	0.015	0.122
Compound_775	CCCCCCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.582	0.195	0.627	0.814	0.528	0.165	0.976	0.996	0.488	0.999	0.702
Compound_776	CCCCCCCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.598	0.195	0.627	0.814	0.528	0.165	0.976	0.996	0.488	0.999	0.702
Compound_777	Cc1[nH]c(=O)[nH]c(=O)c1C	0.162	0.382	0.146	0.339	0.049	0.012	0.176	0.017	0.784	0.033	0.686
Compound_778	Clc1ccc(c(c1)Cl)Oc1ccccc1N	0.822	0.723	0.959	0.753	0.285	0.519	0.974	0.988	0.803	0.997	0.995
Compound_779	CCCCCc1ccc(cc1)C(=O)OC	0.792	0.081	0.53	0.563	0.076	0.241	0.964	0.237	0.91	0.804	0.327
Compound_780	Clc1c(N(=O)=O)c(Cl)c(c(c1N(=O)=O)Cl)N(=O)=O	0.989	0.37	0.812	0.622	0.287	0.217	0.997	0.995	0.624	0.999	0.918
Compound_781	BrCC(=O)c1ccc(cc1Cl)Cl	0.954	0.095	0.69	0.775	0.808	0.712	0.994	0.997	0.782	0.998	0.93
Compound_782	O=Cc1cc(I)cc(c1O)I	0.816	0.226	0.252	0.639	0.469	0.172	0.89	0.901	0.389	0.921	0.561
Compound_783	BrCC(=O)c1ccc(cc1)OC	0.893	0.172	0.826	0.801	0.862	0.932	0.965	0.372	0.694	0.534	0.838
Compound_784	CCOC(=O)C(CO)N	0.058	0.096	0.062	0.46	0.043	0.006	0.001	0.009	0.198	0.004	0.087
Compound_785	COC(=O)[C@H](CCCCN)N	0.054	0.067	0.019	0.275	0.008	0.002	0.0	0.011	0.089	0.001	0.045
Compound_786	Brc1ccc2c(c1)OCO2	0.895	0.313	0.973	0.626	0.671	0.564	0.996	0.668	0.534	0.997	0.864
Compound_787	CCCCCCCOc1ccc(cc1)N=N(=O)c1ccc(cc1)OCCCCCCC	0.96	0.685	0.5	0.613	0.955	0.99	0.989	0.979	0.857	0.939	0.659
Compound_788	OC(=O)CCN1CCCCC1	0.073	0.19	0.01	0.065	0.029	0.036	0.005	0.011	0.162	0.022	0.017
Compound_789	S=c1cccc[nH]1	0.358	0.254	0.215	0.421	0.254	0.314	0.844	0.007	0.886	0.893	0.844
Compound_790	S=c1ccc2c([nH]1)cccc2	0.553	0.574	0.888	0.47	0.398	0.744	0.996	0.291	0.928	0.967	0.92
Compound_791	CCOC(=O)CC(=O)c1ccncc1	0.439	0.306	0.442	0.609	0.04	0.244	0.05	0.161	0.432	0.106	0.678
Compound_792	COCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCOC	0.831	0.702	0.728	0.548	0.687	0.652	0.178	0.402	0.617	0.862	0.446
Compound_793	NC(=N)Sc1c[nH]c2c1cccc2	0.475	0.616	0.959	0.515	0.369	0.697	0.014	0.731	0.661	0.732	0.684
Compound_794	Clc1cc(Cl)c(c(c1O)Cl)O	0.945	0.237	0.555	0.552	0.372	0.165	0.977	0.985	0.81	0.944	0.824
Compound_795	ClCCNC(=O)c1ccccc1	0.25	0.165	0.525	0.339	0.075	0.375	0.071	0.972	0.796	0.309	0.417
Compound_796	CCCCOC(=O)c1ccc(cc1)C(=O)OCc1ccccc1	0.494	0.593	0.571	0.654	0.29	0.758	0.973	0.127	0.77	0.798	0.815
Compound_797	CCCNCC1CC1	0.042	0.095	0.031	0.271	0.022	0.014	0.001	0.047	0.405	0.918	0.116
Compound_798	BrC=C(Br)C	0.944	0.291	0.428	0.599	0.247	0.033	0.994	0.99	0.941	1.0	0.924
Compound_799	COc1cccnc1C	0.136	0.17	0.725	0.495	0.032	0.136	0.002	0.222	0.724	0.633	0.656
Compound_800	CCCCCCCCCOC(=O)CCC	0.907	0.003	0.251	0.736	0.107	0.03	0.997	0.649	0.647	0.998	0.912
Compound_801	COc1ccc(cc1NCCC#N)NC(=O)C	0.398	0.358	0.855	0.518	0.174	0.171	0.002	0.14	0.667	0.001	0.112
Compound_802	CCCN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)CCC	0.788	0.628	0.527	0.36	0.5	0.44	0.133	0.581	0.854	0.63	0.413
Compound_803	N#CCC(=C)CCC=C(C)C	0.94	0.158	0.458	0.579	0.421	0.035	0.97	0.993	0.758	0.711	0.948
Compound_804	NCCCN1C(=O)N(C(C1=O)(C)C)CCCN	0.034	0.379	0.047	0.291	0.044	0.063	0.0	0.009	0.257	0.0	0.221
Compound_805	O=S1(=O)CCCS(=O)(=O)C1	0.588	0.431	0.129	0.493	0.351	0.293	0.763	0.992	0.394	0.799	0.304
Compound_806	OCC(COC(=O)C=C)(C)C	0.963	0.119	0.145	0.75	0.712	0.677	0.984	0.982	0.726	0.912	0.58
Compound_807	CC(=O)c1ccc(c(c1)Cl)Cl	0.918	0.08	0.95	0.633	0.159	0.172	0.99	0.948	0.542	0.998	0.679
Compound_808	Nc1cc2c(c3c1cccc3)ccc1c2cccc1	0.952	0.838	0.99	0.678	0.934	0.911	1.0	0.979	0.792	0.999	0.96
Compound_809	CCOC(=O)CN(CC)CC	0.068	0.126	0.121	0.246	0.103	0.003	0.015	0.102	0.192	0.266	0.409
Compound_810	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCc1ccccc1	0.952	0.893	0.092	0.399	0.999	0.994	0.43	0.673	0.15	0.99	0.77
Compound_811	CCCCCCCCCCCCCCCCCC(=O)OC1C(COC1C(CO)O)OC(=O)CCCCCCCCCCCCCCCCC	0.846	0.502	0.034	0.576	0.284	0.142	0.935	0.065	0.12	0.713	0.366
Compound_812	OC(=O)CNC(=O)c1ccc(cc1)N(=O)=O	0.187	0.213	0.209	0.276	0.137	0.066	0.028	0.783	0.236	0.039	0.104
Compound_813	n1ccc(cc1)SSc1ccncc1	0.478	0.63	0.922	0.502	0.373	0.725	0.883	0.037	0.909	0.985	0.795
Compound_814	Clc1ccnc(c1)Cl	0.641	0.199	0.792	0.56	0.078	0.162	0.341	0.687	0.844	0.906	0.082
Compound_815	CCN(c1cccc(c1)C)CCOC(=O)CCCCC(=O)OCCN(c1cccc(c1)C)CC	0.223	0.678	0.662	0.676	0.28	0.359	0.367	0.931	0.354	0.75	0.689
Compound_816	CC(=O)Nc1cc(Cl)ccc1O	0.666	0.567	0.822	0.643	0.492	0.175	0.258	0.493	0.658	0.802	0.685
Compound_817	C=CC(=C)CCCC(Cl)(C)C	0.978	0.181	0.777	0.694	0.473	0.061	0.987	0.988	0.794	0.97	0.945
Compound_818	OC1CC(C)(C)CC(C1)(C)C	0.845	0.225	0.065	0.596	0.114	0.079	0.474	0.262	0.375	0.619	0.182
Compound_819	OCCS(=O)(=O)c1ccc(cc1)NN	0.223	0.28	0.333	0.551	0.353	0.598	0.298	0.011	0.385	0.0	0.358
Compound_820	ClCCCCOc1ccccc1	0.756	0.157	0.606	0.746	0.589	0.494	0.933	0.829	0.105	0.998	0.926
Compound_821	CC1=CC=CC1	0.86	0.424	0.856	0.577	0.19	0.01	0.978	0.956	0.942	0.999	0.878
Compound_822	OCC=C1CCCC(C1)(C)C	0.91	0.176	0.278	0.575	0.414	0.268	0.286	0.8	0.716	0.069	0.676
Compound_823	CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC	0.966	0.005	0.231	0.786	0.168	0.091	0.998	0.068	0.207	0.982	0.887
Compound_824	CCCCCCCCCCCCCCCCCC(=O)OC1COC2C1OCC2O	0.876	0.498	0.041	0.643	0.251	0.112	0.903	0.163	0.173	0.962	0.365
Compound_825	NCCCCCC(CCCCCN)N	0.342	0.042	0.041	0.303	0.042	0.149	0.001	0.004	0.41	0.05	0.118
Compound_826	CC(OCCOC(C)(C)C)(C)C	0.803	0.062	0.056	0.529	0.128	0.113	0.936	0.236	0.854	0.838	0.796
Compound_827	CCCCCNc1ccccc1	0.425	0.24	0.926	0.451	0.104	0.086	0.003	0.494	0.928	0.571	0.081
Compound_828	CCOC(=O)SCl	0.704	0.2	0.867	0.592	0.059	0.044	0.984	0.374	0.186	0.997	0.746
Compound_829	COC(=O)SCl	0.771	0.176	0.64	0.575	0.27	0.12	0.984	0.944	0.511	0.996	0.707
Compound_830	CCOc1cccc(c1)Cl	0.617	0.161	0.861	0.686	0.593	0.261	0.833	0.639	0.248	0.985	0.594
Compound_831	CCOc1cccc(c1)Br	0.829	0.153	0.861	0.686	0.557	0.127	0.969	0.639	0.296	0.992	0.74
Compound_832	Nc1ccc(cc1)Oc1cccc(c1)N	0.662	0.801	0.955	0.65	0.795	0.798	0.993	0.989	0.734	0.971	0.991
Compound_833	Cc1cc(c(cc1S(=O)(=O)O)N)S(=O)(=O)O	0.383	0.187	0.918	0.269	0.558	0.609	0.705	0.02	0.412	0.031	0.122
Compound_834	CN1CCN(CC1)c1ccc(cc1)C(=O)C	0.54	0.52	0.311	0.113	0.059	0.674	0.006	0.055	0.499	0.006	0.099
Compound_835	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)Br	0.056	0.356	0.003	0.454	0.739	0.327	0.848	0.946	0.081	0.396	0.237
Compound_836	CC(=O)Oc1ccc(cc1)C(C)C	0.546	0.128	0.612	0.631	0.555	0.145	0.786	0.184	0.464	0.837	0.087
Compound_837	CCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.808	0.494	1.0	0.999	0.986	1.0	0.94
Compound_838	CCCCCCCCCCCCOC(=O)c1ccc(cc1)O	0.885	0.27	0.893	0.711	0.952	0.966	0.976	0.333	0.973	0.598	0.603
Compound_839	NC(=O)CCN(CCC(=O)N)CCC(=O)N	0.04	0.079	0.003	0.063	0.019	0.018	0.0	0.01	0.282	0.066	0.383
Compound_840	NCCCNCCCCCCNCCCN	0.102	0.087	0.019	0.441	0.025	0.081	0.0	0.023	0.5	0.071	0.228
Compound_841	CCCOc1nc(Cl)nc(n1)Cl	0.738	0.208	0.586	0.591	0.028	0.054	0.457	0.437	0.686	0.337	0.535
Compound_842	C=CCOc1nc(Cl)nc(n1)Cl	0.869	0.245	0.813	0.649	0.195	0.138	0.267	0.98	0.447	0.693	0.523
Compound_843	CC(CCCCCOC(=O)CCSCCC(=O)OCCCCCC(C)C)C	0.593	-0.001	0.521	0.705	0.407	0.103	0.99	0.815	0.206	0.983	0.909
Compound_844	Clc1ccc(c(c1)Cl)N=C(Cl)Cl	0.918	0.417	0.815	0.786	0.437	0.606	0.998	0.988	0.791	0.981	0.614
Compound_845	COc1cc(N)c(cc1S(=O)(=O)CCOS(=O)(=O)O)OC	0.321	0.343	0.624	0.304	0.5	0.644	0.71	0.166	0.363	0.021	0.475
Compound_846	C=Cc1c2=Cc3[nH]c(c(c3C=O)CC)C=C3N=C(C(=C4N=C(C=c(c1C)[nH]2)[C@@H](C)[C@@H]4CCC(=O)O)CC(=O)O)C(=C3C)C(=O)O	0.616	0.555	0.748	0.361	0.787	0.652	0.946	0.553	0.14	0.621	0.925
Compound_847	OCCC(c1ccncc1)CCO	0.267	0.181	0.114	0.518	0.014	0.146	0.053	0.012	0.272	0.008	0.254
Compound_848	O=C1CCCCCN1C(=O)c1ccc(cc1)C(=O)N1CCCCCC1=O	0.292	0.348	0.133	0.479	0.077	0.547	0.594	0.043	0.464	0.845	0.508
Compound_849	CCCCCCCCCCOc1ccc(cc1OCC)NC=C(C(=O)OCC)C(=O)OCC	0.679	0.667	0.856	0.59	0.468	0.425	0.213	0.89	0.665	0.92	0.943
Compound_850	CC(=O)OCCN(c1cccc(c1)Cl)CCOC(=O)C	0.513	0.486	0.775	0.61	0.777	0.128	0.616	0.868	0.592	0.883	0.623
Compound_851	COCN1CCN(C1=O)COC	0.085	0.451	0.119	0.455	0.022	0.028	0.001	0.359	0.541	0.079	0.427
Compound_852	O=C1CCc2c(O1)ccc(c2)O	0.574	0.438	0.771	0.648	0.708	0.139	0.782	0.523	0.271	0.878	0.138
Compound_853	CCCCN1CNC(=S)NC1	0.099	0.239	0.008	0.146	0.008	0.08	0.0	0.1	0.935	0.954	0.237
Compound_854	CN(C(=O)CCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C)C	0.058	0.507	0.152	0.559	0.051	0.251	0.524	0.269	0.417	0.039	0.127
Compound_855	CCC(C(=O)OC)C(=O)OC	0.744	0.008	0.19	0.557	0.044	0.012	0.807	0.835	0.479	0.251	0.834
Compound_856	CCCCCCCCCCCCCCCC(=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_857	CCCCCCCCCCCCCCCCCCC(=O)OCCCC	0.903	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.553	0.998	0.912
Compound_858	CCCCCCCCCCCCCCCCCCCC(=O)OCC(C)C	0.903	0.012	0.122	0.707	0.084	0.065	0.999	0.606	0.351	0.996	0.89
Compound_859	CCCCCCCCCCCCCCCCCCCC(=O)OCCCC	0.903	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.553	0.998	0.912
Compound_860	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC	0.903	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.553	0.998	0.912
Compound_861	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C)C	0.903	0.012	0.122	0.707	0.084	0.065	0.999	0.606	0.351	0.996	0.89
Compound_862	CCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCC	0.848	0.003	0.251	0.736	0.174	0.127	0.998	0.649	0.35	0.998	0.912
Compound_863	CCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_864	CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_865	CCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCC	0.86	0.003	0.251	0.736	0.155	0.123	0.999	0.649	0.582	0.998	0.912
Compound_866	CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_867	CCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCC	0.931	0.003	0.251	0.736	0.24	0.229	0.998	0.649	0.748	0.998	0.912
Compound_868	CCCCCCCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCCCCCC	0.931	0.003	0.251	0.736	0.24	0.229	0.998	0.649	0.748	0.998	0.912
Compound_869	CCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCC	0.86	0.003	0.251	0.736	0.155	0.123	0.999	0.649	0.582	0.998	0.912
Compound_870	CCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCC	0.86	0.003	0.251	0.736	0.24	0.143	0.999	0.649	0.582	0.998	0.912
Compound_871	CCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCC	0.86	0.003	0.251	0.736	0.24	0.143	0.999	0.649	0.582	0.998	0.912
Compound_872	CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCC	0.848	0.003	0.251	0.736	0.174	0.127	0.998	0.649	0.35	0.998	0.912
Compound_873	CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCC	0.848	0.003	0.251	0.736	0.174	0.127	0.998	0.649	0.35	0.998	0.912
Compound_874	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.589	0.998	0.912
Compound_875	COC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC	0.797	0.096	0.909	0.562	0.023	0.065	0.982	0.007	0.814	0.256	0.366
Compound_876	COc1cc(OC)ccc1NC(=O)c1cc2ccccc2cc1O	0.749	0.895	0.991	0.842	0.919	0.944	0.833	0.966	0.571	0.783	0.856
Compound_877	NCC(CO)(C)C	0.069	0.092	0.011	0.285	0.012	0.013	0.001	0.026	0.203	0.003	0.106
Compound_878	O=C(OOC(C)(C)C)CCC(C)(C)C	0.839	0.023	0.115	0.503	0.114	0.037	0.735	0.834	0.21	0.61	0.5
Compound_879	C=CS(=O)(=O)COCS(=O)(=O)C=C	0.855	0.137	0.375	0.632	0.168	0.137	0.964	0.995	0.678	0.995	0.558
Compound_880	OCCNC(=O)c1cc(CC=C)cc(c1O)OC	0.242	0.487	0.395	0.474	0.028	0.36	0.028	0.959	0.135	0.101	0.074
Compound_881	COc1c(OC)cc(cc1OC)Br	0.889	0.144	0.79	0.657	0.676	0.565	0.981	0.044	0.897	0.922	0.789
Compound_882	ClCC(=O)N(C)C	0.413	0.113	0.353	0.654	0.309	0.021	0.886	0.996	0.62	0.519	0.864
Compound_883	COC(=O)c1cc(OC)c(cc1N)OC	0.306	0.3	0.983	0.559	0.284	0.473	0.978	0.025	0.519	0.06	0.387
Compound_884	OC(=O)CSc1ccc(cc1C(=O)O)N(=O)=O	0.451	0.279	0.378	0.341	0.596	0.394	0.799	0.85	0.427	0.071	0.761
Compound_885	COC(=O)c1cc(ccc1SCC(=O)OC)N(=O)=O	0.647	0.396	0.964	0.678	0.533	0.445	0.965	0.804	0.43	0.5	0.749
Compound_886	CCCc1ccc2c(c1S(=O)(=O)O)cccc2	0.675	0.534	0.37	0.426	0.444	0.562	0.972	0.322	0.437	0.974	0.134
Compound_887	CCCCCCCCc1ccc(cc1)OP(=O)(O)O	0.744	0.34	0.212	0.397	0.426	0.1	0.842	0.047	0.824	0.891	0.541
Compound_888	Nc1ccc(cc1N)Oc1ccc(c(c1)N)N	0.717	0.838	0.956	0.665	0.792	0.664	0.912	0.987	0.944	0.993	0.998
Compound_889	Cc1cccc(c1)N(C(=O)N)C(C)C	0.388	0.21	0.123	0.246	0.065	0.18	0.013	0.013	0.729	0.043	0.101
Compound_890	O=N(=O)c1cc(Cl)c(c(c1Cl)N(=O)=O)Cl	0.974	0.37	0.95	0.628	0.11	0.38	0.998	0.997	0.875	0.999	0.918
Compound_891	COc1cc2c3c4c1c1c(OC)cc5c6c1c(c4ccc3c(c1c2cccc1)OS(=O)(=O)O)ccc6c(c1c5cccc1)OS(=O)(=O)O	0.856	0.6	0.554	0.439	0.956	0.864	0.268	0.467	0.495	0.821	0.404
Compound_892	COC(=O)c1cc(OC)c(cc1N(=O)=O)OC	0.744	0.362	0.913	0.608	0.486	0.543	0.987	0.4	0.457	0.821	0.907
Compound_893	COc1cc(SCC(=O)O)c(cc1OC)C(=O)O	0.277	0.29	0.125	0.235	0.547	0.62	0.899	0.012	0.383	0.266	0.412
Compound_894	CCCCCCC(=O)CBr	0.972	0.022	0.115	0.7	0.608	0.144	0.997	0.997	0.558	1.0	0.973
Compound_895	O=C1NCCS1	0.044	0.402	0.063	0.295	0.044	0.024	0.007	0.616	0.171	0.037	0.133
Compound_896	O=C(C(Cl)(Cl)Cl)OCc1ccccc1	0.832	0.2	0.95	0.718	0.3	0.368	0.985	0.981	0.347	0.907	0.847
Compound_897	N#Cc1ccc(cc1N(=O)=O)C	0.961	0.191	0.852	0.656	0.575	0.089	1.0	0.988	0.699	0.998	0.945
Compound_898	N#Cc1ccc(cc1N)C	0.808	0.271	0.922	0.563	0.471	0.055	0.988	0.58	0.921	0.958	0.654
Compound_899	CCC1=C(CC)C2=Cc3[nH]c(c(c3CC)CC)C=c3[nH]c(=CC4=NC(=CC1=N2)C(=C4CC)CC)c(CC)c3CC	0.581	0.497	0.562	0.482	0.733	0.655	0.962	0.684	0.894	0.92	0.951
Compound_900	O=c1ncnc2c1n[nH][nH]2	0.255	0.341	0.945	0.56	0.152	0.251	0.002	0.114	0.713	0.018	0.209
Compound_901	ClCCC(=O)Nc1cccc(c1)N(CC)CC	0.662	0.382	0.879	0.647	0.258	0.137	0.128	0.985	0.735	0.28	0.378
Compound_902	CC(CC(C#N)(N)C)C	0.214	0.057	0.363	0.388	0.057	0.035	0.135	0.079	0.582	0.399	0.416
Compound_903	Oc1cccc2c1c1nc3ccc4c(c3[nH]c1cc2)c(=O)ccc4	0.592	0.794	0.954	0.605	0.974	0.753	0.98	0.727	0.744	0.314	0.944
Compound_904	Cc1csc(n1)Cl	0.772	0.469	0.573	0.57	0.139	0.6	0.995	0.974	0.884	0.828	0.388
Compound_905	CC(CC1=NCCS1)C	0.213	0.377	0.812	0.62	0.085	0.042	0.24	0.302	0.492	0.56	0.637
Compound_906	CC(CCCCCCOS(=O)(=O)[O-])C	0.983	0.04	0.262	0.354	0.06	0.059	0.994	0.666	0.065	0.962	0.345
Compound_907	Cc1ccc(cc1)S(=O)(=O)Nc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N	0.532	0.404	0.491	0.353	0.684	0.652	0.932	0.919	0.402	0.54	0.422
Compound_908	Oc1ccc(cc1)c1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)cc(c1O)S(=O)(=O)O	0.637	0.387	0.99	0.528	0.647	0.657	0.791	0.872	0.43	0.042	0.555
Compound_909	ClC/C=C/c1ccccc1	0.969	0.223	0.865	0.804	0.27	0.251	0.998	0.949	1.005	0.994	0.69
Compound_910	OC(=O)CCNC1CCCCC1	0.016	0.257	0.014	0.157	0.058	0.035	0.0	0.003	0.151	0.001	0.078
Compound_911	C=CCN1CCCC1=O	0.167	0.464	0.319	0.636	0.055	0.028	0.098	0.829	0.209	0.988	0.522
Compound_912	O=C1Oc2c(C1)cc(cc2)O	0.232	0.247	0.767	0.663	0.771	0.118	0.953	0.639	0.259	0.238	0.208
Compound_913	Oc1cc(cc(c1)C(C)C)C(C)C	0.659	0.081	0.73	0.567	0.311	0.069	0.412	0.914	0.692	0.671	0.129
Compound_914	NCCNC(=O)c1cc2ccccc2cc1O	0.081	0.625	0.454	0.374	0.083	0.956	0.137	0.268	0.526	0.008	0.21
Compound_915	CCCCCCCCSCCCCCCCC	0.854	0.074	0.176	0.615	0.5	0.275	1.0	0.913	0.548	1.0	0.859
Compound_916	COc1ccc(cc1)c1cc(O)c2c(c1N)C(=O)c1c(C2=O)c(N)cc(c1O)S(=O)(=O)O	0.636	0.422	0.992	0.552	0.631	0.654	0.691	0.837	0.425	0.088	0.525
Compound_917	Nc1ccc(c(c1)N(=O)=O)Cc1ccc(cc1N(=O)=O)N	0.752	0.684	0.916	0.498	0.529	0.659	0.981	0.973	0.679	0.981	0.912
Compound_918	COC1(C)CCC(CC1)C(OC)(C)C	0.962	0.23	0.033	0.399	0.254	0.046	0.87	0.077	0.567	0.954	0.576
Compound_919	COC1(C)CCC(CC1)C(=C)C	0.968	0.187	0.061	0.503	0.173	0.049	0.713	0.886	0.599	0.987	0.913
Compound_920	BrCCCCC=C	0.891	0.078	0.335	0.685	0.365	0.028	0.997	0.965	0.348	1.0	0.935
Compound_921	BrCCCCCCC=C	0.977	0.076	0.335	0.685	0.478	0.055	0.999	0.965	0.367	1.0	0.936
Compound_922	N#CCCNNc1ccccc1	0.33	0.544	0.788	0.637	0.416	0.673	0.052	0.984	0.52	0.018	0.51
Compound_923	OCCN1CNC(=S)NC1	0.019	0.205	0.031	0.164	0.01	0.033	0.0	0.063	0.317	0.889	0.176
Compound_924	CCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.47	0.063	0.998	0.967	0.933	1.0	0.973
Compound_925	CCCc1ccc(cc1)N	0.774	0.242	0.675	0.538	0.18	0.669	0.998	0.538	0.927	0.949	0.424
Compound_926	CCCCc1ccccc1N	0.458	0.359	0.684	0.39	0.108	0.164	0.991	0.808	0.909	0.79	0.182
Compound_927	COC(CNc1ccccc1)OC	0.609	0.358	0.866	0.461	0.073	0.073	0.014	0.097	0.511	0.01	0.107
Compound_928	OCCCCS(=O)(=O)O	0.395	0.111	0.029	0.247	0.085	0.194	0.463	0.157	0.306	0.708	0.258
Compound_929	BrCCS(=O)(=O)[O-]	0.74	0.105	0.347	0.598	0.094	0.087	0.918	0.961	0.389	0.996	0.344
Compound_930	O=CC1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.092	0.51	0.146	0.164	0.077	0.837	0.023	0.037	0.482	0.056	0.242
Compound_931	CCOC(=O)COc1ccc(cc1C)Cl	0.074	0.2	0.925	0.707	0.069	0.079	0.1	0.937	0.428	0.992	0.456
Compound_932	CCCOC(=O)COc1ccc(cc1C)Cl	0.063	0.247	0.903	0.741	0.069	0.079	0.1	0.97	0.463	0.999	0.488
Compound_933	CC(OC(=O)COc1ccc(cc1C)Cl)C	0.062	0.226	0.904	0.653	0.063	0.065	0.091	0.948	0.613	0.863	0.183
Compound_934	N#CC(=Cc1ccccc1)C#N	0.937	0.585	0.526	0.626	0.275	0.05	0.997	0.974	0.797	0.966	0.927
Compound_935	O=CN(C(C)C)C(C)C	0.219	0.071	0.336	0.489	0.013	0.269	0.006	0.287	0.456	0.904	0.516
Compound_936	CCC(=O)c1ccc2c(c1)ccc(c2)OC	0.691	0.782	0.786	0.711	0.316	0.968	0.956	0.75	0.501	0.825	0.951
Compound_937	COC(=O)c1ccc(cc1)/C=C/c1oc2c(n1)cc(c(c2)C)C	0.377	0.754	1.0	0.545	0.714	0.631	0.996	0.661	0.948	0.86	0.882
Compound_938	O=C1C=CC(=O)N1c1ccc(cc1)c1nc2c([nH]1)cccc2	0.383	0.632	0.918	0.596	0.606	0.781	0.318	0.204	0.544	0.862	0.684
Compound_939	CC(=O)Nc1ccc(cc1)S(=O)(=O)N=CNNc1oc(c(n1)C)C	0.194	0.254	0.94	0.547	0.461	0.622	0.008	0.737	0.284	0.59	0.441
Compound_940	ONC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl	0.196	0.682	0.982	0.42	0.845	0.948	0.995	0.097	0.371	0.431	0.514
Compound_941	O=C(c1ccccc1)N1C=CC(C=C1)c1c[nH]c2c1cccc2	0.269	0.759	0.967	0.556	0.49	0.734	0.959	0.896	0.668	0.67	0.782
Compound_942	CC(=O)OCCN(c1cccc(c1)NC(=O)C)CCOC(=O)C	0.268	0.344	0.741	0.567	0.172	0.084	0.135	0.446	0.738	0.402	0.199
Compound_943	S=C=Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O	0.466	0.645	0.98	0.706	0.931	0.915	0.998	0.154	0.442	0.697	0.934
Compound_944	N#Cc1cc(C)c(n(c1=O)C)O	0.325	0.443	0.252	0.425	0.632	0.123	0.054	0.034	0.504	0.006	0.332
Compound_945	CCCN(C(=O)Cl)CCC	0.282	0.104	0.252	0.68	0.019	0.095	0.123	0.996	0.576	0.996	0.876
Compound_946	CCCCN(CCCC)CCCCCCN(CCCC)CCCC	0.678	0.227	0.054	0.105	0.034	0.614	0.967	0.775	0.797	0.951	0.436
Compound_947	CC(c1nnc(s1)N)C	0.319	0.381	0.709	0.463	0.058	0.13	0.57	0.343	0.369	0.134	0.203
Compound_948	NCCc1c[nH]c2c1cc(F)cc2	0.179	0.351	0.853	0.403	0.319	0.649	0.015	0.086	0.532	0.007	0.127
Compound_949	OCc1cc(C)cc(c1)C	0.427	0.089	0.836	0.518	0.017	0.068	0.655	0.43	0.716	0.095	0.246
Compound_950	CCC(C(=O)OC)(C(=O)OC)CC	0.791	0.004	0.091	0.492	0.136	0.045	0.946	0.924	0.493	0.174	0.887
Compound_951	COc1ccc(cc1)N(c1ccc(cc1)OC)C	0.863	0.691	0.932	0.68	0.762	0.939	0.59	0.027	0.915	0.914	0.826
Compound_952	c1ccc2c(c1)noc2	0.82	0.485	0.91	0.577	0.385	0.537	0.969	0.128	0.976	0.991	0.93
Compound_953	ClCCc1ccc(c(c1)OC)OC	0.748	0.143	0.807	0.739	0.481	0.461	0.817	0.425	0.39	0.878	0.707
Compound_954	c1cnc2c(c1)cc[nH]2	0.428	0.632	0.694	0.491	0.122	0.809	0.001	0.363	0.964	0.724	0.472
Compound_955	Cc1cc(C)c(c2c1cccc2)C	0.903	0.41	0.984	0.629	0.109	0.095	0.968	0.992	0.993	0.999	0.935
Compound_956	CCn1c(=CC=C2SC(=NC2=O)N(c2ccccc2)c2ccccc2)sc2c1cccc2	0.643	0.577	0.893	0.559	0.568	0.73	0.271	0.575	0.383	0.913	0.425
Compound_957	CC(=O)Nc1ccc(cc1)C(=O)C	0.865	0.374	0.833	0.541	0.065	0.85	0.907	0.12	0.577	0.367	0.364
Compound_958	CC(=O)Nc1nccs1	0.22	0.421	0.231	0.323	0.07	0.471	0.034	0.005	0.851	0.279	0.316
Compound_959	S=C=Nc1ccc(cc1)C#N	0.884	0.44	0.81	0.643	0.688	0.554	1.0	0.745	0.933	0.999	0.989
Compound_960	CCCCCCCCCc1cccc2c1cccc2	0.934	0.487	0.617	0.611	0.207	0.205	0.975	0.921	0.791	1.0	0.923
Compound_961	c1ncc2c(c1)scc2	0.745	0.667	0.929	0.525	0.095	0.714	0.083	0.044	0.982	0.932	0.249
Compound_962	NCCCNCCCOCCCCCC(C)C	0.054	0.165	0.076	0.36	0.01	0.051	0.006	0.024	0.112	0.056	0.115
Compound_963	C=C(C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	0.762	0.706	0.622	0.558	0.933	0.932	0.997	0.943	0.73	0.998	0.949
Compound_964	CC(CCCCCCCCCCC(=O)O)C	0.754	0.026	0.624	0.153	0.083	0.005	0.888	0.122	0.038	0.613	0.12
Compound_965	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C	0.038	0.178	0.031	0.069	0.352	0.075	0.0	0.249	0.094	0.719	0.049
Compound_966	O=c1ccc2c(o1)ccc(c2)N(=O)=O	0.846	0.655	0.983	0.591	0.757	0.85	0.95	0.908	0.794	0.996	0.926
Compound_967	Cc1cn2nc(nc2n(c1=O)CCC)N	0.304	0.466	0.027	0.436	0.056	0.186	0.001	0.03	0.785	0.0	0.228
Compound_968	Oc1cccc(c1)N1CCOCC1	0.636	0.411	0.822	0.563	0.721	0.1	0.119	0.443	0.17	0.182	0.317
Compound_969	CCCC(=O)Nc1c(I)cc(c(c1I)CC(C(=O)O)CC)I	0.226	0.519	0.164	0.287	0.403	0.129	0.111	0.163	0.242	0.008	0.05
Compound_970	c1ccc2c(c1)non2	0.828	0.523	0.973	0.584	0.488	0.039	0.991	0.804	0.971	0.958	0.854
Compound_971	c1ccc2c(c1)nsn2	0.876	0.592	0.973	0.584	0.328	0.055	0.993	0.804	0.971	0.971	0.616
Compound_972	CCCCC1(CN2CCN(CC2)C)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.301	0.661	0.052	0.179	0.259	0.827	0.001	0.221	0.406	0.019	0.154
Compound_973	c1cnc2c(c1)[nH]cn2	0.248	0.616	0.707	0.294	0.219	0.812	0.001	0.196	0.608	0.574	0.457
Compound_974	CCc1cc2c(c3c1cccc3)ccc1c2cccc1	0.867	0.56	0.861	0.649	0.852	0.772	0.989	0.961	0.915	0.999	0.939
Compound_975	COC(CN1C(=O)c2c(C1=O)cccc2)OC	0.216	0.542	0.342	0.469	0.017	0.266	0.473	0.07	0.476	0.047	0.164
Compound_976	c1ccc2c(c1)ocn2	0.106	0.559	0.91	0.577	0.289	0.537	0.052	0.128	0.971	0.971	0.907
Compound_977	CCCCOc1ccccn1	0.464	0.179	0.223	0.574	0.027	0.122	0.008	0.231	0.749	0.579	0.456
Compound_978	CCC(C(=O)Cl)CC	0.939	0.199	0.214	0.654	0.05	0.061	0.997	0.995	0.537	0.997	0.951
Compound_979	c1ccc2c(c1)snn2	0.725	0.635	0.983	0.581	0.467	0.654	0.979	0.31	0.971	0.897	0.512
Compound_980	CCNC(C(C)C)C	0.033	0.056	0.024	0.23	0.011	0.006	0.0	0.008	0.3	0.968	0.362
Compound_981	CNc1n[nH]c(=S)s1	0.2	0.36	0.443	0.34	0.185	0.138	0.001	0.005	0.633	0.904	0.648
Compound_982	Cn1c2ccccc2c2c1CCCC2=O	0.345	0.684	0.551	0.455	0.318	0.451	0.693	0.31	0.202	0.01	0.702
Compound_983	CCCCOC(=O)CCCl	0.835	0.03	0.232	0.787	0.219	0.058	1.0	0.994	0.734	1.0	0.975
Compound_984	N#CCc1ccccn1	0.166	0.3	0.458	0.495	0.128	0.232	0.056	0.953	0.91	0.489	0.779
Compound_985	CCOC(=O)Cc1ccccn1	0.128	0.303	0.527	0.559	0.046	0.073	0.044	0.789	0.386	0.026	0.67
Compound_986	B1Oc2c(O1)cccc2	0.857	0.375	0.965	0.527	0.655	0.761	0.969	0.666	0.905	1.0	0.689
Compound_987	CNC(=S)NCc1ccccc1	0.417	0.123	0.189	0.434	0.007	0.645	0.009	0.063	0.898	0.544	0.17
Compound_988	CC(Oc1ccccc1)C	0.672	0.088	0.813	0.657	0.159	0.075	0.911	0.571	0.904	0.974	0.155
Compound_989	N#CCCOCCN(c1ccccc1)CCC#N	0.69	0.426	0.155	0.484	0.5	0.128	0.056	0.949	0.394	0.876	0.916
Compound_990	ClC(=O)c1cccc(c1)C(Cl)(Cl)Cl	0.926	0.15	0.925	0.69	0.251	0.252	0.994	0.98	0.187	0.998	0.88
Compound_991	NCCCCN(CC)CC	0.025	0.174	0.005	0.153	0.013	0.012	0.001	0.071	0.399	0.9	0.119
Compound_992	CCC(=O)Cc1ccccc1OC	0.25	0.243	0.634	0.627	0.042	0.111	0.958	0.268	0.194	0.614	0.836
Compound_993	CCCCOC(=O)CNC(=O)C	0.04	0.08	0.054	0.323	0.059	0.002	0.003	0.068	0.449	0.379	0.163
Compound_994	Oc1ccc2c(c1CN1CCOCC1)cccc2	0.085	0.667	0.819	0.321	0.353	0.815	0.03	0.39	0.441	0.653	0.215
Compound_995	OC(=O)Cc1ccco1	0.09	0.098	0.088	0.207	0.042	0.219	0.757	0.383	0.304	0.016	0.095
Compound_996	N#CCCN(c1ccc(c(c1)C)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)O)CC	0.511	0.564	0.335	0.467	0.776	0.67	0.687	0.969	0.46	0.053	0.383
Compound_997	ClCc1cc(Cl)ccc1Cl	0.864	0.108	0.902	0.688	0.552	0.415	0.995	0.946	0.954	0.998	0.385
Compound_998	BrCc1ccc(cc1)OC	0.798	0.139	0.862	0.79	0.321	0.81	0.908	0.065	0.701	0.956	0.789
Compound_999	Cc1nnc(s1)C	0.864	0.424	0.743	0.516	0.084	0.11	0.82	0.824	0.289	0.42	0.527
Compound_1000	CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.1	0.708	0.656	0.292	0.892	0.234	0.911	0.644	0.283	0.247	0.671