Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCOC(=O)C(=O)C(=O)OCC	0.786	0.083	0.654	0.606	0.029	0.075	0.936	0.121	0.127	0.7	0.822
Compound_2	CCOC(=O)C(C(=O)C)C	0.678	0.037	0.521	0.596	0.067	0.035	0.956	0.124	0.316	0.316	0.9
Compound_3	CCOC(=O)c1ccccc1Br	0.759	0.146	0.961	0.62	0.143	0.734	0.994	0.122	0.511	0.981	0.538
Compound_4	Brc1cc(N)c(c(c1)Br)Br	0.89	0.241	0.985	0.602	0.561	0.652	0.99	0.981	0.735	0.993	0.251
Compound_5	Nc1cc(Br)c(c(c1)Br)O	0.739	0.509	0.826	0.542	0.576	0.654	0.99	0.977	0.645	0.878	0.957
Compound_6	COC(=O)c1cc(ccn1=O)N(=O)=O	0.144	0.45	0.281	0.496	0.153	0.136	0.121	0.803	0.661	0.59	0.784
Compound_7	CCCCCC(=O)CCCC(=O)OC	0.899	0.015	0.319	0.596	0.002	0.012	0.996	0.818	0.309	0.977	0.858
Compound_8	O=c1c2ccccc2[se]n1c1ccccc1	0.428	0.804	0.798	0.513	0.129	0.394	0.108	0.601	0.364	0.974	0.67
Compound_9	O=N(=O)c1cccs1	0.861	0.306	0.545	0.422	0.286	0.432	0.995	0.584	0.949	0.999	0.651
Compound_10	N#CC1(O)CCN(CC1)Cc1ccccc1	0.093	0.353	0.092	0.137	0.098	0.139	0.001	0.014	0.456	0.106	0.471
Compound_11	NCCOP(=O)(OCCN)O	0.32	0.063	0.006	0.256	0.026	0.019	0.001	0.001	0.298	0.003	0.093
Compound_12	CCCCCCC(C(=O)O)CCCCCC	0.754	0.01	0.072	0.2	0.087	0.005	0.888	0.226	0.051	0.854	0.358
Compound_13	CCCCCCOc1cccc2c1cccc2	0.871	0.692	0.778	0.677	0.428	0.219	0.854	0.952	0.858	1.0	0.99
Compound_14	Cc1ccc(c(c1)S(=O)(=O)O)C	0.695	0.334	0.776	0.255	0.384	0.525	0.994	0.064	0.439	0.86	0.029
Compound_15	Cc1ccc(c(c1)Br)Br	0.936	0.068	0.964	0.654	0.542	0.609	0.996	0.985	0.74	0.999	0.289
Compound_16	Brc1ccc(c(c1)N(=O)=O)C	0.981	0.108	0.725	0.702	0.224	0.652	1.0	0.972	0.472	1.0	0.84
Compound_17	BrCC(=O)c1ccc(cc1OC)OC	0.72	0.229	0.843	0.763	0.88	0.81	0.587	0.267	0.665	0.247	0.867
Compound_18	ClC(=O)c1ccccc1Cl	0.937	0.088	0.778	0.71	0.234	0.215	0.998	0.993	0.86	0.999	0.791
Compound_19	ClC(=O)c1ccccc1I	0.947	0.135	0.778	0.71	0.13	0.268	0.999	0.993	0.453	0.999	0.722
Compound_20	O=N(=O)c1ccccc1I	0.989	0.12	0.906	0.637	0.288	0.098	0.999	0.993	0.524	0.999	0.836
Compound_21	CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2	0.145	0.326	0.024	0.319	0.053	0.1	0.074	0.492	0.29	0.118	0.151
Compound_22	C=CC(=O)NCCSSCCNC(=O)C=C	0.151	0.123	0.045	0.488	0.466	0.149	0.006	0.991	0.585	0.723	0.571
Compound_23	CCN(c1ccc(c(c1)C)[N+]#N)CC	0.458	0.509	0.852	0.588	0.074	0.467	0.423	0.665	0.844	0.929	0.5
Compound_24	Ic1cc(I)c(c(c1)C(=O)O)N	0.413	0.426	0.308	0.42	0.478	0.123	0.957	0.183	0.465	0.07	0.518
Compound_25	Clc1cc(Cl)c(c(c1)N(=O)=O)O	0.884	0.152	0.84	0.616	0.649	0.485	0.994	0.995	0.688	0.986	0.96
Compound_26	Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.869	0.082	0.826	0.616	0.641	0.756	0.975	0.992	0.822	0.983	0.918
Compound_27	CCCCNc1cccc(c1)C	0.367	0.279	0.925	0.428	0.044	0.067	0.008	0.295	0.682	0.518	0.074
Compound_28	CCCCCCCC/C=C/C=C/C=O	0.995	0.052	0.403	0.61	0.406	0.729	0.999	0.979	1.007	1.0	0.87
Compound_29	O=C(c1c(Cl)cccc1Cl)c1ccc(cc1)O	0.921	0.652	0.967	0.802	0.983	0.98	0.966	0.881	0.7	0.988	0.989
Compound_30	OC(=O)c1ccc(c(c1O)O)O	0.538	0.161	0.166	0.424	0.687	0.303	0.103	0.503	0.383	0.839	0.066
Compound_31	O=N(=O)c1ccccc1C(=O)Cl	0.971	0.188	0.809	0.694	0.273	0.233	0.997	0.997	0.596	0.994	0.935
Compound_32	OC(=O)c1ccccc1N(C)C	0.539	0.411	0.203	0.29	0.191	0.089	0.462	0.222	0.824	0.047	0.309
Compound_33	O=N(=O)c1ccccc1N(C)C	0.997	0.284	0.735	0.566	0.535	0.078	0.993	0.997	0.63	0.996	0.924
Compound_34	COc1ccc2c(c1)N(CCCN(C)C)c1c(S2)cccc1	0.053	0.7	0.013	0.139	0.851	0.435	0.021	0.12	0.384	0.111	0.341
Compound_35	CCCCC(c1ccccc1)(Cn1cncc1)C#N	0.601	0.642	0.419	0.673	0.429	0.71	0.502	0.76	0.682	0.612	0.715
Compound_36	COC(=O)c1cc(ccc1C(=O)OC)N(=O)=O	0.895	0.336	0.919	0.6	0.129	0.243	0.998	0.22	0.511	0.875	0.772
Compound_37	O=N(=O)c1cc(N(=O)=O)c(cc1C)N(=O)=O	0.927	0.237	0.771	0.634	0.653	0.096	0.996	0.983	0.737	0.998	0.92
Compound_38	O=N(=O)c1ccc(c(c1)C(=O)O)N(=O)=O	0.772	0.171	0.741	0.406	0.104	0.13	0.79	0.977	0.478	0.854	0.835
Compound_39	O=N(=O)c1cc(ccc1C(=O)O)C(=O)O	0.783	0.152	0.688	0.415	0.288	0.266	0.9	0.986	0.452	0.654	0.905
Compound_40	CCOC(=O)c1ccccc1N(=O)=O	0.667	0.284	0.958	0.625	0.237	0.387	0.989	0.444	0.463	0.901	0.835
Compound_41	Oc1ccc(c(c1)C(=O)O)C(=O)O	0.606	0.124	0.244	0.446	0.737	0.316	0.982	0.066	0.595	0.32	0.327
Compound_42	COC(=O)CCN(c1cccc(c1)NC(=O)C)CCC(=O)OC	0.301	0.391	0.31	0.536	0.095	0.077	0.175	0.915	0.436	0.057	0.235
Compound_43	COC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1)C(=O)OC)CCC(=O)OC	0.551	0.747	0.613	0.486	0.318	0.805	0.045	0.364	0.504	0.503	0.169
Compound_44	Clc1ccc(c(c1)N(=O)=O)N(=O)=O	0.992	0.325	0.833	0.679	0.588	0.1	0.997	0.979	0.722	1.0	0.93
Compound_45	C/C=C/C=C/C(=O)OCC(C)C	0.978	0.019	0.388	0.735	0.725	0.268	0.994	0.994	0.69	0.988	0.867
Compound_46	COC(=O)C1(C)CCC(C1(C)C)C(=O)[O-]	0.736	0.208	0.053	0.346	0.181	0.074	0.576	0.956	0.349	0.214	0.861
Compound_47	Cc1cccc2c1cc1ccccc1c2	0.952	0.562	0.932	0.642	0.507	0.551	0.995	0.994	0.93	0.999	0.918
Compound_48	OCCN(c1ccc(c(c1)C)N=Nc1snc(n1)c1ccccc1)CCO	0.472	0.596	0.802	0.59	0.382	0.881	0.725	0.623	0.423	0.264	0.267
Compound_49	CCCCN(c1ccc(cc1)N=Nc1snc(n1)c1ccccc1)CCO	0.621	0.475	0.412	0.585	0.373	0.92	0.502	0.697	0.441	0.765	0.254
Compound_50	Cc1cccc2c1nc1ccccc1c2	0.873	0.563	0.966	0.571	0.825	0.746	0.961	0.966	0.812	0.926	0.905
Compound_51	CC(=O)Nc1ccc(cc1N(=O)=O)N(=O)=O	0.886	0.236	0.77	0.413	0.5	0.167	0.806	0.648	0.651	0.97	0.33
Compound_52	CCOc1ccc(cc1N(=O)=O)N(=O)=O	0.918	0.33	0.823	0.646	0.772	0.867	0.995	0.693	0.766	0.985	0.907
Compound_53	ClCc1ccc(cc1N(=O)=O)N(=O)=O	0.921	0.338	0.834	0.701	0.467	0.198	0.999	0.996	0.713	0.992	0.937
Compound_54	N#CCc1ccccc1N(=O)=O	0.896	0.213	0.749	0.589	0.598	0.238	1.0	0.996	0.601	0.981	0.945
Compound_55	CCOc1ccccc1N(=O)=O	0.864	0.32	0.757	0.627	0.692	0.672	0.988	0.906	0.48	0.972	0.894
Compound_56	OC[C@H](c1ccccc1)C(=O)OC1C[C@H]2[C@@H]3[C@H]([C@H](C1)N2(=O)C)O3	0.053	0.607	0.018	0.319	0.367	0.124	0.001	0.007	0.062	0.002	0.087
Compound_57	Brc1ccc(c(c1)C(=O)O)Br	0.796	0.062	0.378	0.462	0.547	0.652	0.992	0.264	0.431	0.889	0.468
Compound_58	Cc1ccc(c(c1)C(=O)O)C	0.387	0.072	0.195	0.274	0.08	0.136	0.962	0.06	0.671	0.244	0.095
Compound_59	Oc1ccc(c(c1)N(=O)=O)Cl	0.967	0.156	0.672	0.623	0.613	0.163	0.983	0.928	0.649	0.986	0.981
Compound_60	COC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1	0.341	0.57	0.256	0.149	0.31	0.124	0.03	0.098	0.319	0.012	0.261
Compound_61	OCC1(CCN(CC1)Cc1ccccc1)Nc1ccccc1	0.254	0.436	0.398	0.107	0.111	0.646	0.001	0.054	0.256	0.025	0.409
Compound_62	COCC1(CCN(CC1)Cc1ccccc1)N(c1ccccc1)C(=O)CC	0.769	0.66	0.18	0.175	0.141	0.703	0.004	0.256	0.287	0.026	0.259
Compound_63	ClCC(COP(=O)(Cl)Cl)(CBr)CBr	0.908	0.316	0.487	0.663	0.442	0.274	0.999	0.998	0.679	0.998	0.765
Compound_64	BrCC(COP1(=O)OCC2(CO1)COP(=O)(OC2)OCC(CBr)(CBr)CBr)(CBr)CBr	0.784	0.512	0.595	0.664	0.287	0.601	0.974	0.999	0.497	0.798	0.823
Compound_65	Cc1cc(N(=O)=O)c(cc1C)C	0.889	0.158	0.881	0.633	0.241	0.106	0.998	0.982	0.864	0.996	0.922
Compound_66	OC(=O)c1cc(O)c(cc1O)C(=O)O	0.454	0.167	0.126	0.361	0.271	0.422	0.026	0.337	0.528	0.123	0.123
Compound_67	COC(=O)c1ccccc1Br	0.906	0.128	0.488	0.553	0.137	0.693	0.993	0.047	0.608	0.958	0.361
Compound_68	COC(=O)c1ccccc1Cl	0.831	0.127	0.488	0.553	0.34	0.241	0.988	0.047	0.867	0.967	0.197
Compound_69	COC(=O)c1ccccc1I	0.856	0.152	0.488	0.553	0.107	0.139	0.991	0.047	0.455	0.909	0.314
Compound_70	Brc1ccc(c(c1)Br)C(=O)O	0.784	0.062	0.378	0.534	0.309	0.649	0.992	0.358	0.463	0.889	0.468
Compound_71	Cc1ccc(c(c1)C)C(=O)O	0.447	0.072	0.363	0.301	0.102	0.131	0.966	0.075	0.804	0.244	0.095
Compound_72	CCOC(=O)c1c(C)cc(cc1O)OC	0.751	0.25	0.996	0.721	0.82	0.609	0.796	0.053	0.423	0.272	0.427
Compound_73	Nc1ccc(c(c1)C)N(=O)=O	0.94	0.134	0.916	0.56	0.037	0.55	0.964	0.988	0.674	0.985	0.762
Compound_74	O=N(=O)c1c[nH]c(=O)[nH]c1=O	0.147	0.383	0.243	0.404	0.14	0.182	0.173	0.923	0.784	0.731	0.713
Compound_75	O=C1Nc2c(C1=O)cc(cc2)N(=O)=O	0.722	0.397	0.903	0.539	0.059	0.239	0.828	0.957	0.449	0.876	0.458
Compound_76	BrCc1ccccc1Cl	0.843	0.094	0.818	0.663	0.352	0.342	0.998	0.967	0.602	0.999	0.594
Compound_77	CNc1ccccc1C	0.7	0.198	0.983	0.518	0.066	0.049	0.296	0.945	0.684	0.921	0.362
Compound_78	ONc1ccccc1C	0.892	0.403	0.852	0.64	0.089	0.587	0.984	0.934	0.645	0.954	0.476
Compound_79	O=Nc1ccccc1C	0.898	0.288	0.916	0.606	0.063	0.054	0.998	0.619	0.765	0.998	0.921
Compound_80	CNc1ccccc1O	0.742	0.407	0.984	0.58	0.169	0.029	0.051	0.988	0.697	0.723	0.861
Compound_81	Cc1cccc2c1nccc2	0.6	0.563	0.911	0.529	0.095	0.116	0.04	0.927	0.564	0.926	0.905
Compound_82	Clc1cccc2c1nccc2	0.878	0.569	0.906	0.522	0.375	0.378	0.201	0.809	0.637	0.982	0.83
Compound_83	Nc1cccc2c1cccn2	0.777	0.907	0.928	0.63	0.312	0.332	0.001	0.79	0.94	0.982	0.769
Compound_84	Clc1ccnc2c1cccc2	0.835	0.569	0.943	0.509	0.252	0.247	0.118	0.145	0.989	0.982	0.83
Compound_85	O=c1cc[nH]c2c1cccc2	0.543	0.621	0.975	0.513	0.222	0.417	0.708	0.609	0.778	0.628	0.915
Compound_86	CCCCCCCCCCCCCCCCN(C(=O)c1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)S(=O)(=O)C)Cl)C	0.598	0.609	0.07	0.537	0.675	0.658	0.849	0.683	0.408	0.976	0.178
Compound_87	C=CC1CCCCCCC1	0.992	0.176	0.139	0.644	0.481	0.033	0.988	0.892	0.668	1.0	0.543
Compound_88	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(nc1=O)N	0.925	0.16	0.004	0.412	0.236	0.302	0.012	0.117	0.109	0.003	0.753
Compound_89	Cc1nc2c(nc1C)[nH]c(nc2=O)N	0.311	0.582	0.485	0.393	0.269	0.087	0.002	0.212	0.642	0.003	0.28
Compound_90	Oc1cccc(c1)OCCOc1cccc(c1)O	0.553	0.587	0.826	0.709	0.94	0.441	0.966	0.311	0.207	0.63	0.882
Compound_91	CCc1c(C)[nH]c2c1C(=O)CCC2	0.44	0.536	0.292	0.461	0.231	0.637	0.645	0.141	0.575	0.353	0.679
Compound_92	CN(C(=O)c1ccccc1)C	0.595	0.267	0.597	0.534	0.001	0.248	0.174	0.106	0.683	0.386	0.066
Compound_93	Nc1cccc(c1)C(=O)c1cccc(c1)N	0.82	0.718	0.83	0.665	0.176	0.702	0.984	0.445	0.804	0.927	0.989
Compound_94	CCCCCCCN(C(=O)COCC(COCC(=O)N(CCCCCCC)C)(COCC(=O)N(CCCCCCC)C)CC)C	0.342	0.143	0.23	0.507	0.028	0.618	0.884	0.157	0.418	0.119	0.466
Compound_95	CCOC(C(=O)N)OCC	0.095	0.065	0.087	0.241	0.005	0.024	0.131	0.151	0.161	0.194	0.12
Compound_96	O=C(c1ccccc1)c1ccc(cc1)C(=O)O	0.652	0.566	0.199	0.314	0.374	0.85	0.992	0.437	0.183	0.081	0.706
Compound_97	CCSSc1ccoc1C	0.381	0.356	0.807	0.454	0.372	0.679	0.93	0.553	0.405	0.998	0.854
Compound_98	O=C(c1ccc(cc1)C)c1ccc(cc1)C	0.919	0.646	0.708	0.566	0.095	0.734	0.85	0.266	0.597	0.976	0.906
Compound_99	O=C(c1ccc(cc1)N)c1ccc(cc1)N	0.887	0.718	0.796	0.652	0.223	0.97	0.994	0.324	0.925	0.927	0.989
Compound_100	OC(=O)c1cc(O)c(c(c1)Br)O	0.844	0.115	0.105	0.432	0.658	0.616	0.833	0.877	0.433	0.984	0.659
Compound_101	OC(=O)C1(CC1)c1ccccc1	0.064	0.322	0.34	0.233	0.213	0.06	0.956	0.041	0.242	0.043	0.154
Compound_102	Sc1cccc2c1c(Cl)ccc2	0.957	0.556	0.938	0.613	0.555	0.546	0.985	0.891	0.972	1.0	0.888
Compound_103	CCc1cnccc1CC	0.164	0.399	0.567	0.549	0.013	0.141	0.006	0.062	0.837	0.715	0.335
Compound_104	ClCc1ccccc1CCl	0.899	0.167	0.828	0.707	0.415	0.33	0.996	0.969	0.992	1.0	0.848
Compound_105	N#Cc1ccccc1CCl	0.948	0.196	0.841	0.762	0.742	0.166	0.995	0.983	0.96	0.971	0.976
Compound_106	OCc1ccccc1CO	0.572	0.158	0.374	0.54	0.071	0.049	0.985	0.447	0.576	0.565	0.7
Compound_107	C1=CCc2c(C1)cccc2	0.557	0.373	0.955	0.647	0.098	0.103	0.966	0.96	0.949	0.999	0.916
Compound_108	NCCCNC1CCN(CC1)Cc1ccccc1	0.112	0.335	0.003	0.116	0.002	0.21	0.0	0.179	0.316	0.019	0.055
Compound_109	CCc1ccccc1N(=O)=O	0.91	0.182	0.689	0.6	0.273	0.33	1.0	0.983	0.567	0.998	0.931
Compound_110	ClCc1ccccc1N(=O)=O	0.947	0.143	0.785	0.704	0.454	0.274	1.0	0.998	0.674	0.991	0.958
Compound_111	N#Cc1ccccc1N(=O)=O	0.984	0.212	0.8	0.595	0.544	0.096	0.999	0.993	0.604	0.997	0.956
Compound_112	OCc1ccccc1N(=O)=O	0.812	0.143	0.378	0.544	0.12	0.142	0.986	0.697	0.455	0.093	0.867
Compound_113	CNc1ccccc1N(=O)=O	0.984	0.175	0.971	0.494	0.396	0.039	0.079	0.998	0.576	0.992	0.9
Compound_114	Nc1ccccc1C(=O)Nc1ccccc1C(=O)O	0.657	0.748	0.39	0.468	0.26	0.594	0.581	0.088	0.696	0.048	0.438
Compound_115	OC(=O)c1ccccc1Cc1ccccc1	0.687	0.309	0.169	0.293	0.434	0.368	0.998	0.122	0.688	0.436	0.352
Compound_116	O=N(=O)c1ccc(cc1)Nc1ccccc1N(=O)=O	0.985	0.621	0.944	0.585	0.75	0.377	0.975	0.996	0.36	0.999	0.961
Compound_117	CC(=O)c1cnn(c1C)c1ccccc1	0.362	0.529	0.585	0.466	0.397	0.154	0.151	0.14	0.929	0.014	0.804
Compound_118	O=c1[nH]c2[nH]c(=O)n(c2c(=O)[nH]1)C	0.137	0.454	0.022	0.292	0.089	0.066	0.0	0.016	0.644	0.002	0.412
Compound_119	OC(=O)CNc1ccccc1C(=O)O	0.254	0.299	0.428	0.177	0.229	0.02	0.025	0.034	0.528	0.003	0.353
Compound_120	CC(=O)Nc1ccc(cc1N(=O)=O)C	0.823	0.264	0.846	0.478	0.5	0.076	0.883	0.716	0.86	0.873	0.295
Compound_121	c1ccc2c(c1)c(OC[C@@H]1CO1)ccc2	0.228	0.643	0.867	0.64	0.695	0.171	0.984	0.953	0.883	0.99	0.957
Compound_122	Cc1ccc2c(c1)nc(o2)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)O	0.286	0.646	0.979	0.627	0.818	0.648	0.936	0.862	0.204	0.435	0.564
Compound_123	Clc1ccc2c(c1)cccn2	0.869	0.569	0.859	0.504	0.349	0.442	0.118	0.145	0.994	0.982	0.83
Compound_124	Cc1cnc2c(c1)cccc2	0.661	0.563	0.966	0.605	0.113	0.151	0.028	0.873	0.905	0.926	0.905
Compound_125	Cc1ccc2c(c1)nccc2	0.653	0.563	0.927	0.55	0.093	0.134	0.072	0.786	0.958	0.926	0.905
Compound_126	CC1(C)CC(NCCNC2CC(C)(C)NC(C2)(C)C)CC(N1)(C)C	0.046	0.424	0.022	0.218	0.006	0.232	0.011	0.011	0.162	0.039	0.108
Compound_127	Clc1ccc2c(n1)cccc2	0.966	0.569	0.946	0.583	0.689	0.561	0.86	0.609	0.974	0.982	0.83
Compound_128	c1ccc(cc1)c1cc(cc(c1)c1ccccc1)c1ccccc1	0.988	0.631	0.952	0.832	0.882	0.912	0.996	0.826	0.916	0.99	0.832
Compound_129	Cc1cccc(c1)c1cccc(c1)C	0.958	0.527	0.894	0.74	0.109	0.201	0.946	0.857	0.865	0.982	0.732
Compound_130	CCN1C(=O)Cc2c1cccc2	0.293	0.599	0.779	0.497	0.032	0.059	0.544	0.26	0.591	0.875	0.558
Compound_131	CCOC(=O)CCc1ccc(c(c1)OC)O	0.693	0.326	0.756	0.757	0.58	0.063	0.433	0.759	0.184	0.893	0.793
Compound_132	c1ccc(cc1)c1ccc2c(c1)cccc2	0.988	0.693	0.979	0.819	0.666	0.752	0.999	0.971	1.004	0.997	0.939
Compound_133	c1ccc(cc1)c1ccc2c(c1)cccn2	0.845	0.643	0.941	0.762	0.519	0.356	0.902	0.386	0.989	0.944	0.933
Compound_134	Clc1ccc(nn1)NN(=O)=O	0.305	0.369	0.873	0.498	0.177	0.511	0.11	0.947	0.902	0.622	0.589
Compound_135	CC(=O)Oc1ccc[nH]c1=O	0.316	0.381	0.185	0.458	0.424	0.127	0.565	0.175	0.882	0.081	0.135
Compound_136	c1ccc(cc1)c1ccc2c(n1)cccc2	0.975	0.643	0.991	0.884	0.888	0.841	0.983	0.857	0.918	0.944	0.933
Compound_137	Cc1cc2cc3ccccc3cc2cc1C	0.959	0.403	0.949	0.64	0.614	0.678	0.997	0.992	0.936	0.998	0.945
Compound_138	COc1cc(Cl)c(cc1Cl)Cl	0.904	0.172	0.85	0.743	0.473	0.461	0.983	0.786	0.681	0.99	0.752
Compound_139	ClC1=C(Cl)C(C1(Cl)Cl)(Cl)Cl	0.907	0.568	0.726	0.586	0.658	0.579	0.998	0.768	0.428	0.999	0.761
Compound_140	ClC(CC(C)(C)C)Cl	0.943	0.099	0.287	0.583	0.279	0.499	0.976	0.983	0.667	0.995	0.74
Compound_141	Cc1ccc2c(c1)cc1c(n2)cccc1	0.944	0.563	0.976	0.636	0.891	0.832	0.985	0.979	0.851	0.926	0.905
Compound_142	CCC(=O)OCCN1C(=O)c2c(C1=O)cccc2	0.214	0.607	0.378	0.716	0.036	0.105	0.494	0.527	0.339	0.895	0.377
Compound_143	Cc1ccc2c(c1)cc1c(c2)cc(cc1)C	0.952	0.549	0.958	0.643	0.614	0.678	0.997	0.986	0.951	0.998	0.918
Compound_144	CCCN(c1ccc(cc1)C=O)CCC	0.581	0.481	0.202	0.508	0.086	0.85	0.092	0.628	0.891	0.92	0.627
Compound_145	CCCCN(c1ccccc1)CCCC	0.795	0.506	0.295	0.51	0.145	0.224	0.318	0.908	0.556	0.922	0.332
Compound_146	c1ccc2c(c1)Cc1c(C2)cccc1	0.747	0.497	0.763	0.537	0.427	0.513	0.997	0.941	0.904	1.0	0.975
Compound_147	Cc1ccc(cc1)c1ccc(cc1)C	0.95	0.527	0.88	0.784	0.141	0.181	0.991	0.867	0.679	0.982	0.732
Compound_148	CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C	0.815	0.721	0.796	0.69	0.417	0.95	0.959	0.928	0.886	0.526	0.886
Compound_149	COc1ccc(cc1)c1ccccc1	0.936	0.661	0.902	0.828	0.384	0.809	0.973	0.903	0.898	0.942	0.739
Compound_150	c1ccc(cc1)N1CCN(CC1)c1ccccc1	0.398	0.612	0.83	0.513	0.428	0.694	0.027	0.95	0.439	0.031	0.198
Compound_151	c1ccc(cc1)Cc1ccc(cc1)c1ccccc1	0.925	0.63	0.876	0.775	0.793	0.904	0.999	0.938	0.713	0.986	0.795
Compound_152	COc1cc(OC)ccc1C=O	0.661	0.183	0.494	0.669	0.437	0.488	0.239	0.011	0.949	0.207	0.415
Compound_153	N#Cc1ccc2c(c1)cccc2	0.993	0.681	0.925	0.672	0.577	0.085	0.985	0.986	0.937	0.998	0.991
Compound_154	O=C1CCCC(=C1)N(C)C	0.47	0.342	0.111	0.398	0.087	0.24	0.25	0.834	0.252	0.264	0.62
Compound_155	BrCC(=O)c1ccc2c(c1)cccc2	0.957	0.574	0.952	0.746	0.75	0.796	0.925	0.998	0.789	0.997	0.994
Compound_156	CCn1/c(=C/c2ccc(cc2N(=O)=O)N(=O)=O)/ccc2c1cccc2	0.699	0.688	0.55	0.702	0.833	0.63	0.96	0.931	0.639	0.877	0.906
Compound_157	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(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_158	BrCC(OCCC)OCCC	0.722	0.053	0.408	0.573	0.15	0.113	0.997	0.987	0.549	0.999	0.949
Compound_159	N#Cc1cccc(c1)C(=O)c1ccccc1	0.935	0.662	0.745	0.561	0.567	0.444	0.885	0.45	0.868	0.963	0.989
Compound_160	N#Cc1cccc(c1)C(=O)C	0.956	0.188	0.685	0.59	0.246	0.11	0.687	0.552	0.896	0.827	0.823
Compound_161	CCOC(C#N)OCC	0.817	0.127	0.427	0.506	0.055	0.073	0.801	0.908	0.493	0.969	0.894
Compound_162	CCOc1ccccc1C=O	0.409	0.256	0.53	0.599	0.078	0.151	0.335	0.666	0.465	0.836	0.683
Compound_163	CN(Sc1nc(SN(C)C)nc(n1)N(C)C)C	0.704	0.333	0.158	0.395	0.258	0.196	0.003	0.276	0.823	0.677	0.517
Compound_164	Brc1ccc(cc1)NC(=O)c1cc(Cl)cc(c1O)Br	0.952	0.729	0.984	0.824	0.685	0.653	0.875	0.986	0.39	0.992	0.971
Compound_165	NN1CCN(CC1)C1CCCC1	0.077	0.334	0.084	0.101	0.055	0.419	0.002	0.076	0.473	0.006	0.06
Compound_166	COCC1(CCN(CC1)Cc1ccccc1)Nc1ccccc1	0.362	0.524	0.3	0.106	0.119	0.561	0.004	0.065	0.355	0.009	0.297
Compound_167	CS(=O)(=O)OCCc1cccs1	0.426	0.345	0.522	0.439	0.101	0.671	0.999	0.771	0.367	0.546	0.275
Compound_168	COC(=O)[C@@]1(CCN(C[C@@H]1C)CCc1ccccc1)Nc1ccccc1	0.285	0.557	0.114	0.138	0.369	0.156	0.046	0.056	0.318	0.007	0.189
Compound_169	c1ccc2c(c1)cc(cc2)Oc1ccc2c(c1)cccc2	0.958	0.825	0.983	0.647	0.973	0.889	0.997	0.981	0.937	0.999	0.976
Compound_170	Brc1cc(Oc2cc(Br)c(c(c2)Br)N)cc(c1N)Br	0.853	0.768	0.954	0.725	0.679	0.615	0.982	0.658	0.907	0.994	0.984
Compound_171	O=Cc1cc(C)ccc1O	0.697	0.223	0.754	0.676	0.261	0.877	0.135	0.451	0.855	0.77	0.181
Compound_172	[NH3+]CC(=O)c1ccccc1	0.325	0.106	0.593	0.447	0.007	0.223	0.005	0.276	0.759	0.195	0.477
Compound_173	N#CC(=O)c1ccccc1	0.938	0.172	0.735	0.565	0.186	0.219	0.957	0.769	0.912	0.933	0.882
Compound_174	ON=C(c1ccccc1)C	0.632	0.362	0.877	0.547	0.095	0.528	0.989	0.504	0.489	0.945	0.73
Compound_175	NNC(=O)c1ccccc1	0.578	0.265	0.95	0.366	0.031	0.711	0.77	0.069	0.72	0.116	0.142
Compound_176	CCN(c1ccccc1)C	0.794	0.458	0.877	0.505	0.113	0.171	0.787	0.609	0.337	0.903	0.243
Compound_177	O=CC(CCC#N)(C)C	0.884	0.093	0.165	0.51	0.162	0.252	0.754	0.965	0.617	0.038	0.833
Compound_178	CCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.54	0.207	1.0	0.967	0.933	1.0	0.973
Compound_179	COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1	0.101	0.343	0.059	0.269	0.029	0.351	0.012	0.055	0.342	0.001	0.011
Compound_180	COC(=O)c1ccoc1C	0.237	0.193	0.768	0.432	0.025	0.131	0.548	0.009	0.88	0.216	0.598
Compound_181	N#CCC(=O)c1ccccc1	0.934	0.185	0.442	0.536	0.186	0.219	0.957	0.908	0.59	0.505	0.908
Compound_182	O=n1nc2ccccc2c2c1cccc2	0.911	0.544	0.946	0.662	0.723	0.642	0.995	0.692	0.936	0.991	0.871
Compound_183	O=C(c1ccccc1)NC(=O)N	0.545	0.165	0.076	0.221	0.026	0.481	0.224	0.001	0.759	0.017	0.191
Compound_184	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OCCN)O)OCCCCCCCCCCCCCCCC	0.67	0.169	0.003	0.35	0.159	0.137	0.12	0.004	0.431	0.024	0.114
Compound_185	CCN(C(=S)SCNC(=S)NCSC(=S)N(CC)CC)CC	0.08	0.148	0.093	0.541	0.272	0.31	0.001	0.207	0.92	0.996	0.405
Compound_186	C=C1CC1	0.886	0.375	0.614	0.527	0.115	0.005	0.984	0.965	0.912	0.999	0.975
Compound_187	CN(c1ccccc1)Cc1ccccc1	0.723	0.609	0.758	0.505	0.181	0.665	0.41	0.655	0.374	0.937	0.508
Compound_188	NN(c1ccccc1)Cc1ccccc1	0.652	0.576	0.822	0.589	0.264	0.854	0.656	0.809	0.461	0.478	0.486
Compound_189	Cc1cccc(c1)OC(=O)c1ccccc1	0.767	0.695	0.906	0.715	0.49	0.155	0.938	0.217	0.533	0.875	0.408
Compound_190	CC(c1cc(Cl)c(cc1N(=O)=O)Cl)C	0.931	0.166	0.948	0.725	0.507	0.273	0.999	0.982	0.64	0.998	0.912
Compound_191	Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)Cl	0.38	0.407	0.024	0.239	0.298	0.203	0.245	0.153	0.357	0.529	0.484
Compound_192	OC(=O)COc1ccccc1Cl	0.312	0.113	0.28	0.496	0.426	0.066	0.825	0.098	0.281	0.903	0.337
Compound_193	O=N(=O)c1ccc2c(c1)cc[nH]2	0.827	0.533	0.989	0.503	0.309	0.679	0.022	0.978	0.892	0.992	0.9
Compound_194	S=C=Nc1ccccc1C	0.761	0.365	0.926	0.638	0.109	0.453	0.999	0.676	0.751	0.995	0.91
Compound_195	CCNc1ccccc1O	0.426	0.304	0.947	0.465	0.205	0.035	0.004	0.487	0.547	0.562	0.6
Compound_196	CCN1C(=O)/C(=N/Nc2cccc(c2)P(=O)(O)O)/C(=C(C1=O)C(=O)N)C	0.646	0.541	0.01	0.224	0.509	0.412	0.012	0.154	0.421	0.008	0.159
Compound_197	CCOc1ccccc1Cl	0.717	0.188	0.88	0.666	0.529	0.272	0.833	0.647	0.511	0.995	0.852
Compound_198	NC(=O)Nc1ccccc1C	0.669	0.223	0.262	0.399	0.131	0.145	0.89	0.012	0.65	0.035	0.208
Compound_199	OC(=O)Cc1ccc(cc1O)O	0.061	0.198	0.151	0.372	0.603	0.436	0.432	0.096	0.189	0.127	-0.003
Compound_200	COC(=O)c1cc(oc1C)C	0.204	0.187	0.858	0.501	0.024	0.09	0.404	0.025	0.88	0.471	0.746
Compound_201	CC(=O)Nc1ccc(cc1Br)C	0.812	0.419	0.922	0.566	0.573	0.416	0.972	0.405	0.805	0.934	0.225
Compound_202	N#CCCNc1ccc(cc1Cl)N=Nc1nc2c(s1)cc(cc2)N(=O)=O	0.823	0.497	1.001	0.592	0.421	0.69	0.243	0.96	0.638	0.108	0.705
Compound_203	CC(Cc1ncc[nH]1)C	0.269	0.365	0.325	0.432	0.314	0.786	0.0	0.123	0.467	0.086	0.421
Compound_204	O=N(=O)c1ccc(cc1)Oc1ccc(cc1)[NH3+]	0.926	0.756	0.956	0.587	0.881	0.973	0.983	0.975	0.18	0.989	0.945
Compound_205	Cc1ccc2c(c1)cc[nH]2	0.597	0.549	0.984	0.527	0.277	0.656	0.025	0.885	0.947	0.939	0.809
Compound_206	Cc1ccc2c(c1)[nH]cn2	0.203	0.622	0.82	0.412	0.184	0.786	0.042	0.24	0.328	0.556	0.864
Compound_207	CCOC(=O)c1cocc1	0.191	0.139	0.969	0.547	0.058	0.13	0.82	0.007	0.61	0.683	0.739
Compound_208	O=Nc1ccc(cc1C)O	0.761	0.274	0.955	0.688	0.67	0.177	0.955	0.868	0.831	0.978	0.862
Compound_209	O=C(c1ccco1)OCc1ccco1	0.235	0.277	0.498	0.455	0.077	0.147	0.99	0.934	0.425	0.557	0.961
Compound_210	CC(CCOC(=O)c1ccco1)C	0.245	0.143	0.789	0.518	0.026	0.061	0.925	0.394	0.226	0.353	0.468
Compound_211	O=C1Cc2c(C1)cccc2	0.37	0.431	0.812	0.537	0.058	0.103	0.641	0.714	0.777	0.969	0.926
Compound_212	Cc1nc2c([nH]1)cccc2	0.314	0.628	0.999	0.501	0.376	0.791	0.373	0.83	0.459	0.572	0.698
Compound_213	Clc1nc2c(o1)cccc2	0.209	0.54	0.989	0.612	0.451	0.585	0.364	0.801	0.976	0.959	0.849
Compound_214	NNc1nc2c(s1)cccc2	0.842	0.686	0.986	0.628	0.341	0.759	0.321	0.538	0.956	0.764	0.244
Compound_215	CCCCCCCCC(=O)OCCCCC	0.894	0.003	0.251	0.736	0.074	0.028	0.997	0.649	0.631	0.998	0.912
Compound_216	CNC(=O)C(=O)NC	0.061	0.117	0.187	0.273	0.027	0.0	0.001	0.424	0.314	0.51	0.417
Compound_217	Cc1ccccc1I	0.907	0.13	0.732	0.65	0.066	0.082	0.994	0.458	0.489	0.999	0.22
Compound_218	Cc1ccc(cc1)Nc1cccc(c1)O	0.887	0.704	0.938	0.619	0.933	0.288	0.998	0.917	0.425	0.905	0.955
Compound_219	c1ccc(cc1)c1cc2cccnc2c2c1cccn2	0.782	0.746	0.934	0.724	0.305	0.714	0.971	0.672	0.917	0.832	0.989
Compound_220	CN(C(=S)SCC#N)C	0.45	0.177	0.064	0.497	0.071	0.333	0.229	0.853	0.752	0.994	0.892
Compound_221	Clc1ccccc1I	0.967	0.135	0.964	0.576	0.267	0.184	0.999	0.959	0.743	0.999	0.409
Compound_222	Ic1ccccc1I	0.965	0.142	0.964	0.576	0.354	0.09	0.999	0.959	0.723	0.999	0.316
Compound_223	Nc1ccccc1I	0.858	0.263	0.969	0.636	0.156	0.173	0.99	0.967	0.712	0.99	0.364
Compound_224	OCCNC(=O)C(N=NC(C(=O)NCCO)(C)C)(C)C	0.009	0.097	0.005	0.227	0.021	0.029	0.0	0.032	0.162	0.007	0.193
Compound_225	Brc1ccc(c(c1)Br)Br	0.98	0.08	0.849	0.629	0.209	0.648	0.999	0.925	0.771	1.0	0.442
Compound_226	CCCCNC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCC#N	0.741	0.573	0.664	0.398	0.604	0.815	0.789	0.885	0.438	0.463	0.521
Compound_227	Oc1ccc(c(c1)Br)Br	0.964	0.134	0.909	0.625	0.67	0.648	0.991	0.813	0.825	0.996	0.929
Compound_228	Oc1ccc(c(c1)Cl)O	0.94	0.168	0.554	0.588	0.721	0.237	0.864	0.545	0.844	0.976	0.94
Compound_229	CCCOc1ccc2c(c1)sc(n2)NC(=O)OC	0.745	0.911	0.986	0.742	0.391	0.898	0.164	0.774	0.95	0.09	0.918
Compound_230	Nc1ccc(c(c1)N)N	0.932	0.385	0.963	0.645	0.169	0.396	0.968	0.956	0.963	0.983	0.8
Compound_231	O=C1NCCN1c1ncc(s1)N(=O)=O	0.053	0.374	0.124	0.23	0.212	0.54	0.001	0.686	0.687	0.005	0.196
Compound_232	Cc1ccc(c(c1)O)Cl	0.874	0.118	0.713	0.61	0.591	0.075	0.748	0.986	0.058	0.989	0.734
Compound_233	Cc1n[nH]c(=S)[nH]c1=O	0.388	0.356	0.244	0.345	0.058	0.185	0.467	0.069	0.926	0.043	0.523
Compound_234	CCOC(=O)C(=O)CC(=O)C	0.6	0.024	0.385	0.621	0.02	0.104	0.992	0.169	0.414	0.767	0.813
Compound_235	CCNC(=O)C(=O)NCC	0.038	0.034	0.16	0.278	0.01	0.0	0.0	0.027	0.137	0.082	0.332
Compound_236	Cc1cc(O)c(cc1O)C	0.797	0.137	0.879	0.594	0.309	0.091	0.525	0.989	0.829	0.895	0.483
Compound_237	ClC1=CC(=O)C(=CC1=O)Cl	0.945	0.412	0.637	0.692	0.587	0.525	0.99	0.996	0.901	0.997	0.865
Compound_238	CCCCCCCCCC(c1ccc(cc1)O)c1ccc(cc1)O	0.972	0.573	0.453	0.622	0.949	0.966	0.963	0.986	0.768	0.993	0.937
Compound_239	OC1=CC(=O)C(=CC1=O)O	0.821	0.315	0.263	0.521	0.097	0.183	0.323	0.821	0.692	0.444	0.566
Compound_240	C=CCOC(=O)C(=O)OCC=C	0.897	0.134	0.57	0.691	0.47	0.487	0.999	0.999	0.139	0.996	0.953
Compound_241	CCCCCCN(/C=C/C=C(C#N)C#N)CCCCCC	0.467	0.319	0.182	0.229	0.516	0.187	0.743	0.395	0.793	0.891	0.901
Compound_242	CCCCCCCCN1CC(=O)N=C1N	0.191	0.327	0.189	0.613	0.015	0.147	0.001	0.716	0.591	0.14	0.254
Compound_243	S=C(n1cncc1)n1cncc1	0.091	0.308	0.689	0.539	0.035	0.35	0.003	0.216	0.929	0.994	0.618
Compound_244	CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N)C	0.096	0.458	0.008	0.128	0.19	0.218	0.001	0.248	0.02	0.088	0.223
Compound_245	ClCC(=O)CC(=O)Nc1ccc(cc1)C	0.813	0.31	0.861	0.721	0.77	0.609	0.991	0.976	0.572	0.804	0.703
Compound_246	COc1cccc(c1)c1cccc(c1)OC	0.922	0.646	0.902	0.828	0.329	0.147	0.977	0.903	0.491	0.772	0.768
Compound_247	CCc1c(C)cccc1O	0.666	0.221	0.817	0.693	0.239	0.019	0.673	0.934	0.674	0.942	0.304
Compound_248	CCc1cc(O)ccc1C	0.825	0.182	0.815	0.658	0.53	0.138	0.957	0.855	0.669	0.963	0.452
Compound_249	OCCOc1cccc(c1)Cl	0.351	0.076	0.852	0.626	0.692	0.237	0.633	0.595	0.194	0.413	0.43
Compound_250	CCC(CC)Cl	0.955	0.337	0.407	0.647	0.201	0.061	0.998	0.985	0.718	0.998	0.831
Compound_251	CCC(CC)N	0.188	0.068	0.29	0.368	0.013	0.013	0.001	0.009	0.69	0.871	0.157
Compound_252	CC(OC(=O)CCCCCCCCCCC(=O)OC(C)C)C	0.902	0.015	0.232	0.543	0.093	0.081	0.999	0.158	0.423	0.985	0.809
Compound_253	Cc1ccccc1P(c1ccccc1C)c1ccccc1C	0.535	0.379	0.763	0.551	0.923	0.507	0.999	0.847	0.805	0.999	0.807
Compound_254	COc1cc(OC)c(c(c1)C(=O)O)O	0.369	0.163	0.134	0.378	0.511	0.048	0.268	0.01	0.409	0.278	0.092
Compound_255	CC[NH+](CC)C	0.064	0.261	0.53	0.441	0.006	0.002	0.001	0.726	0.306	0.902	0.448
Compound_256	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)O	0.772	0.382	0.961	0.481	0.562	0.601	0.711	0.967	0.462	0.1	0.445
Compound_257	Cc1cc(C)c(c(c1)C(c1cccc(c1)C(c1cc(C)cc(c1O)C)(C)C)(C)C)O	0.724	0.472	0.627	0.588	0.975	1.0	0.035	0.897	0.88	0.997	0.945
Compound_258	Cc1cc(C)c(cc1N(=O)=O)N(=O)=O	0.894	0.29	0.881	0.579	0.181	0.149	0.995	0.981	0.761	0.997	0.883
Compound_259	Oc1cc(O)c(cc1N(=O)=O)N(=O)=O	0.935	0.124	0.827	0.559	0.784	0.735	0.928	0.996	0.858	0.949	0.958
Compound_260	OC(=O)C(C(=O)O)Cc1ccccc1	0.441	0.111	0.122	0.215	0.13	0.097	0.249	0.123	0.216	0.003	0.026
Compound_261	O=Cc1ccc(c(c1)C(=O)O)O	0.202	0.167	0.019	0.311	0.216	0.709	0.139	0.134	0.687	0.123	0.123
Compound_262	OC(=O)c1cc(ccc1N)N(=O)=O	0.679	0.194	0.741	0.31	0.069	0.137	0.673	0.941	0.502	0.263	0.751
Compound_263	OC(=O)c1ccc(c(c1)N(=O)=O)O	0.644	0.129	0.422	0.465	0.821	0.702	0.96	0.985	0.476	0.854	0.912
Compound_264	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)CC	0.936	0.011	0.229	0.63	0.166	0.12	0.992	0.643	0.206	0.965	0.924
Compound_265	O=N(=O)c1cc(ccc1O)S(=O)(=O)O	0.837	0.322	0.957	0.463	0.603	0.637	0.804	0.969	0.469	0.096	0.448
Compound_266	CCOc1ccc(c(c1)N(=O)=O)N	0.862	0.372	0.97	0.669	0.772	0.432	0.895	0.957	0.452	0.856	0.878
Compound_267	COc1ccc(cc1C(=O)O)SC	0.133	0.348	0.178	0.284	0.177	0.305	0.083	0.019	0.417	0.086	0.289
Compound_268	CCN(C(=O)CCCCCCCCCCCCCCCCC)CCN(C(=O)CCCCCCCCCCCCCCCCC)CC	0.621	0.124	0.294	0.518	0.034	0.559	0.666	0.068	0.242	0.894	0.61
Compound_269	CCCCCCCCCCCCCCCCCC(=O)NCOCCN(CCO)CCO	0.038	0.112	0.026	0.14	0.035	0.263	0.048	0.114	0.572	0.072	0.24
Compound_270	O=C(c1ccccc1)Oc1ccccc1C	0.619	0.615	0.862	0.658	0.333	0.215	0.732	0.346	0.625	0.933	0.558
Compound_271	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C	0.966	0.12	0.925	0.585	0.104	0.098	0.987	0.065	0.537	0.991	0.796
Compound_272	O=C(Oc1ccccc1C)Oc1ccccc1C	0.653	0.665	0.833	0.645	0.309	0.307	0.801	0.912	0.639	0.656	0.122
Compound_273	OC(=O)CCCCCNS(=O)(=O)c1ccccc1	0.17	0.192	0.013	0.015	0.027	0.242	0.001	0.011	0.368	0.002	0.071
Compound_274	CCCCCCC1OCC=CCO1	0.932	0.126	0.242	0.591	0.52	0.271	0.998	0.99	0.81	1.0	0.888
Compound_275	CCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC	0.939	0.677	0.592	0.793	0.959	0.991	0.991	0.867	0.541	0.986	0.678
Compound_276	CCOC(=O)C(Br)Br	0.832	0.041	0.374	0.569	0.512	0.103	0.986	0.992	0.581	0.984	0.948
Compound_277	CCOC(=O)C(=O)N	0.174	0.028	0.073	0.322	0.007	0.004	0.145	0.017	0.132	0.048	0.155
Compound_278	Cc1cccc(n1)CCCO	0.359	0.164	0.3	0.48	0.195	0.464	0.658	0.236	0.206	0.002	0.136
Compound_279	CC(n1cc(nc1SSc1nc(cn1C(C)C)C(C)(C)C)C(C)(C)C)C	0.505	0.452	0.662	0.522	0.428	0.775	0.412	0.274	0.858	0.936	0.759
Compound_280	Oc1ccc2c(c1)oc(=O)c(c2C)Cl	0.137	0.511	0.845	0.444	0.709	0.606	0.653	0.631	0.648	0.938	0.818
Compound_281	NC(=O)NC(=O)C(=O)N	0.13	0.091	0.019	0.184	0.147	0.019	0.005	0.025	0.265	0.387	0.374
Compound_282	CCOC(=O)C(=C(C(=O)OCC)C(=O)OCC)C(=O)OCC	0.868	0.116	0.673	0.632	0.391	0.169	0.967	0.588	0.713	0.995	0.982
Compound_283	CCCCCC(=O)CC(=O)C	0.981	0.021	0.255	0.548	0.078	0.096	0.995	0.604	0.546	0.989	0.956
Compound_284	CCC(CC)CC	0.909	0.113	0.232	0.5	0.043	0.007	0.95	0.582	0.839	0.999	0.769
Compound_285	CCC(CN)CC	0.125	0.065	0.04	0.382	0.008	0.008	0.001	0.006	0.608	0.974	0.123
Compound_286	CCC(C#N)CC	0.948	0.206	0.167	0.487	0.175	0.035	0.8	0.716	0.728	0.987	0.909
Compound_287	CCN(C#N)CC	0.223	0.274	0.036	0.149	0.018	0.011	0.003	0.419	0.822	0.941	0.641
Compound_288	CCCOC(=O)c1cc(OC)c(c(c1)OC)OC	0.427	0.252	0.965	0.653	0.511	0.158	0.89	0.423	0.565	0.419	0.416
Compound_289	CCCCOC(=O)c1cc(OC)c(c(c1)OC)OC	0.542	0.28	0.931	0.663	0.511	0.158	0.89	0.438	0.696	0.392	0.561
Compound_290	Clc1ccc(c(c1)C(=O)c1ccccc1Cl)O	0.827	0.647	0.973	0.822	0.858	0.788	0.71	0.975	0.667	0.984	0.983
Compound_291	CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OC(=O)C)C	0.864	0.95	0.251	0.72	0.977	0.947	0.008	0.893	0.374	0.999	0.483
Compound_292	N#Cc1ccco1	0.775	0.231	0.566	0.545	0.171	0.282	0.908	0.945	0.669	0.984	0.93
Compound_293	O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.705	0.72	0.962	0.698	0.932	0.645	0.966	0.816	0.766	0.909	0.984
Compound_294	O=CC(=C(C)C)CCC(C)C	0.896	0.015	0.925	0.515	0.059	0.126	0.926	0.693	0.238	0.995	0.952
Compound_295	OCC(=C(C)C)CCC(C)C	0.838	0.138	0.786	0.488	0.106	0.039	0.249	0.663	0.059	0.101	0.827
Compound_296	CC(CCC(=C(C)C)COC(=O)C)C	0.872	0.022	0.906	0.607	0.231	0.046	0.97	0.759	0.382	0.995	0.926
Compound_297	Cc1ccc(cc1N)S(=O)(=O)O	0.373	0.175	0.918	0.315	0.658	0.499	0.813	0.036	0.421	0.018	0.135
Compound_298	ClCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC	0.98	0.522	0.99	0.664	0.857	0.76	0.976	0.985	0.721	0.939	0.869
Compound_299	CCCCCCCCCCCCCCCCCCn1c([nH+]c2c1ccc(c2)S(=O)(=O)[O-])c1ccc(cc1)N(=O)=O	0.622	0.579	0.144	0.581	0.645	0.667	0.744	0.991	0.382	0.269	0.553
Compound_300	O=C1C=CC2=C(N)C=C/C(=N\Nc3ccccc3)/C2=C1	0.785	0.685	0.868	0.7	0.654	0.873	0.949	0.962	0.733	0.769	0.852
Compound_301	CCOc1ccc(cc1OC)CO	0.223	0.106	0.745	0.533	0.404	0.061	0.48	0.559	0.034	0.864	0.492
Compound_302	CCCc1ccc(cc1)OC(=O)C	0.523	0.132	0.367	0.68	0.488	0.117	0.932	0.769	0.702	0.669	0.085
Compound_303	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC	0.964	0.108	0.591	0.596	0.09	0.108	0.993	0.27	0.731	0.995	0.825
Compound_304	CCOC(=O)NS(=O)(=O)c1ccc(cc1)C(=O)C	0.178	0.384	0.13	0.198	0.192	0.405	0.373	0.237	0.272	0.012	0.179
Compound_305	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)O)cccc3S(=O)(=O)O)c(cc1N)C	0.536	0.435	0.997	0.443	0.667	0.675	0.964	0.876	0.492	0.204	0.274
Compound_306	CN(c1ccccc1)N	0.875	0.185	0.86	0.584	0.124	0.36	0.944	0.846	0.498	0.94	0.257
Compound_307	OS(=O)c1ccccc1	0.843	0.336	0.484	0.375	0.384	0.288	0.978	0.229	0.803	0.97	0.245
Compound_308	Oc1cc(cc(c1)C(=O)Cl)C(=O)Cl	0.849	0.155	0.9	0.693	0.409	0.195	0.898	0.994	0.807	0.268	0.831
Compound_309	CC(=O)N1CCCCC1	0.325	0.186	0.311	0.537	0.002	0.056	0.006	0.165	0.664	0.406	0.057
Compound_310	CCCC[C@H](COC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C)CC	0.495	0.295	0.652	0.741	0.179	0.153	0.774	0.871	0.502	0.995	0.517
Compound_311	Clc1cccc(c1)C(=O)Cl	0.923	0.138	0.864	0.717	0.136	0.127	0.999	0.99	0.537	0.997	0.523
Compound_312	Cc1cccc(c1)C(=O)N	0.532	0.146	0.309	0.295	0.003	0.207	0.882	0.002	0.779	0.193	0.072
Compound_313	Clc1cccc(c1)C(=O)N	0.747	0.201	0.232	0.336	0.027	0.192	0.996	0.008	0.459	0.659	0.198
Compound_314	Ic1cccc(c1)C(=O)O	0.66	0.131	0.306	0.442	0.158	0.116	0.978	0.143	0.42	0.109	0.18
Compound_315	CCc1ccc2c(c1)Nc1c(S2)cccc1	0.37	0.564	0.363	0.552	0.866	0.174	0.691	0.087	0.709	0.809	0.51
Compound_316	CCCCN(c1ccccc1)CCC#N	0.764	0.506	0.186	0.492	0.406	0.124	0.333	0.969	0.549	0.901	0.817
Compound_317	CCOC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O	0.71	0.342	0.991	0.693	0.104	0.225	0.903	0.09	0.402	0.874	0.712
Compound_318	NC(=O)c1cc(O)c(c(c1)O)O	0.69	0.316	0.118	0.316	0.217	0.321	0.185	0.063	0.63	0.039	0.108
Compound_319	OC(=O)c1cc(I)c(c(c1)I)O	0.72	0.178	0.134	0.449	0.837	0.186	0.948	0.814	0.338	0.741	0.3
Compound_320	O=N(=O)c1cc(Cl)c(c(c1)Cl)O	0.917	0.145	0.693	0.646	0.796	0.329	0.997	0.994	0.695	0.988	0.972
Compound_321	Cc1cc(cc(c1)N(=O)=O)N(=O)=O	0.957	0.302	0.878	0.634	0.045	0.114	0.993	0.967	0.693	0.999	0.83
Compound_322	OC(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.02	0.476	0.06	0.051	0.127	0.415	0.045	0.004	0.155	0.004	0.07
Compound_323	OS(=O)c1cc(ccc1Cl)N(=O)=O	0.93	0.235	0.753	0.503	0.626	0.636	0.889	0.961	0.649	0.994	0.563
Compound_324	CC(Oc1ccc(c(c1)Cl)OC(C)C)C	0.763	0.182	0.827	0.699	0.619	0.535	0.873	0.712	0.67	0.995	0.583
Compound_325	Clc1ccc(c2c1SCC2=O)Cl	0.627	0.465	0.902	0.712	0.718	0.673	0.996	0.967	0.473	0.992	0.791
Compound_326	Brc1cc(Nc2cccc(c2S(=O)(=O)O)C)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.467	0.375	0.845	0.378	0.698	0.652	0.988	0.886	0.413	0.818	0.465
Compound_327	CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C	0.966	0.12	0.925	0.585	0.104	0.098	0.987	0.065	0.466	0.991	0.796
Compound_328	CCCCCCCCCc1ccc2c(c1)cccc2	0.934	0.487	0.596	0.637	0.206	0.219	0.976	0.966	1.005	1.0	0.923
Compound_329	COC(=O)c1cccc(c1)I	0.827	0.178	0.61	0.631	0.107	0.139	0.991	0.028	0.589	0.759	0.248
Compound_330	N#CCCC(=O)N	0.114	0.049	0.013	0.215	0.061	0.015	0.409	0.049	0.511	0.079	0.458
Compound_331	CCN1CC(=O)NC1=O	0.037	0.247	0.043	0.258	0.037	0.012	0.0	0.036	0.289	0.03	0.257
Compound_332	NNC(=O)c1cccc(c1)N(=O)=O	0.876	0.3	0.971	0.484	0.121	0.466	0.846	0.829	0.462	0.209	0.42
Compound_333	COC(=O)c1cccc(c1)N(=O)=O	0.884	0.263	0.732	0.644	0.088	0.115	0.992	0.299	0.532	0.944	0.691
Compound_334	CCOC(=O)c1cccc(c1)N(=O)=O	0.687	0.291	0.964	0.706	0.158	0.257	0.993	0.124	0.387	0.901	0.72
Compound_335	CCN(C(=S)SC(=S)N(CC)C)C	0.176	0.141	0.182	0.622	0.036	0.47	0.038	0.801	0.89	0.998	0.575
Compound_336	O=N(=O)c1ccc(c(c1)Cl)O	0.958	0.145	0.632	0.637	0.88	0.362	0.981	0.996	0.595	0.988	0.972
Compound_337	Nc1nc(nc(n1)Cl)Oc1ccccc1O	0.505	0.475	0.826	0.696	0.364	0.105	0.005	0.432	0.8	0.268	0.814
Compound_338	O=N(=O)c1ccc(c(c1)O)Cl	0.985	0.156	0.37	0.596	0.72	0.244	0.997	0.98	0.561	0.986	0.981
Compound_339	OC(=O)c1ccc(c(c1)O)N(=O)=O	0.588	0.129	0.257	0.475	0.671	0.499	0.961	0.991	0.511	0.854	0.912
Compound_340	OC(=O)c1ccc(cc1N)N(=O)=O	0.505	0.208	0.741	0.307	0.078	0.122	0.577	0.877	0.589	0.209	0.767
Compound_341	OC(=O)c1ccc(cc1O)N(=O)=O	0.65	0.185	0.107	0.44	0.545	0.042	0.52	0.956	0.383	0.824	0.94
Compound_342	O=Cc1cccc(c1)C(=O)O	0.305	0.08	0.058	0.293	0.044	0.306	0.99	0.465	0.791	0.013	0.228
Compound_343	ClCc1cccc(c1)N(=O)=O	0.971	0.159	0.881	0.76	0.382	0.275	1.0	0.994	0.879	0.994	0.929
Compound_344	N#Cc1cccc(c1)N(=O)=O	0.996	0.21	0.77	0.667	0.49	0.093	0.999	0.98	0.781	0.998	0.934
Compound_345	OCc1cccc(c1)N(=O)=O	0.729	0.188	0.745	0.589	0.099	0.168	0.986	0.581	0.564	0.077	0.75
Compound_346	NNc1cccc(c1)N(=O)=O	0.867	0.279	0.801	0.604	0.169	0.6	0.927	0.975	0.686	0.669	0.649
Compound_347	CC(=O)Nc1cccc(c1)C(=O)Nc1cccc2c1cc(O)cc2	0.733	0.812	0.874	0.628	0.947	0.977	0.715	0.904	0.738	0.691	0.762
Compound_348	Cc1oc2c(n1)cc(cc2)c1ccccc1	0.178	0.618	0.991	0.746	0.598	0.617	0.766	0.934	0.956	0.911	0.911
Compound_349	CCOC(=O)c1ccccc1C(c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O	0.866	0.527	0.933	0.611	0.696	0.703	0.997	0.092	0.365	0.971	0.934
Compound_350	CN(c1cccc(c1)N(=O)=O)C	0.957	0.33	0.94	0.576	0.168	0.301	0.994	0.973	0.704	0.996	0.871
Compound_351	CC(CC(N(c1ccccc1)c1ccc(cc1)N)C)C	0.76	0.546	0.984	0.542	0.302	0.888	0.32	0.966	0.32	0.694	0.918
Compound_352	COc1ccc2c(c1)ccc(n2)Sc1ccccc1	0.713	0.663	0.978	0.714	0.91	0.915	0.874	0.556	0.846	0.946	0.912
Compound_353	O=C(c1cccs1)C1CC1	0.609	0.502	0.204	0.496	0.345	0.705	0.983	0.934	0.45	0.992	0.636
Compound_354	CCCN(C(=O)N)CCC	0.054	0.063	0.025	0.288	0.012	0.015	0.002	0.025	0.56	0.376	0.148
Compound_355	CCCCCCCCC(C(=O)O)CCCCCCCC	0.754	0.01	0.072	0.2	0.115	0.023	0.992	0.226	0.08	0.854	0.358
Compound_356	BrCC(=O)c1ccc(cc1)C	0.803	0.122	0.8	0.715	0.718	0.76	0.946	0.986	0.393	0.986	0.815
Compound_357	COC(=O)c1ccc(cc1)Br	0.92	0.151	0.678	0.592	0.173	0.596	0.993	0.011	0.613	0.879	0.283
Compound_358	COC(=O)c1ccc(cc1)I	0.814	0.178	0.678	0.592	0.107	0.139	0.991	0.011	0.659	0.759	0.248
Compound_359	COc1cc(C(=O)O)c(c(c1OC)OC)N	0.152	0.343	0.338	0.236	0.32	0.391	0.912	0.012	0.472	0.03	0.549
Compound_360	COC(=O)c1ccc(cc1)N(=O)=O	0.866	0.263	0.903	0.581	0.069	0.245	0.996	0.236	0.692	0.944	0.691
Compound_361	NC(=O)c1ccc(cc1)C	0.583	0.146	0.22	0.281	0.004	0.303	0.948	0.001	0.518	0.193	0.072
Compound_362	NC(=O)c1ccc(cc1)Cl	0.627	0.201	0.137	0.306	0.032	0.306	0.993	0.004	0.459	0.659	0.198
Compound_363	NC(=O)c1ccc(cc1)O	0.598	0.278	0.116	0.335	0.082	0.878	0.539	0.002	0.883	0.004	0.119
Compound_364	O=C1C=CC(=O)N1c1cccc(c1)C(=O)Cl	0.668	0.635	0.876	0.651	0.184	0.263	0.973	0.864	0.829	0.958	0.801
Compound_365	N#Cc1ccc(cc1)C(=O)O	0.712	0.18	0.105	0.345	0.528	0.098	0.968	0.763	0.291	0.018	0.627
Compound_366	O=Cc1ccc(cc1)C(=O)O	0.475	0.08	0.051	0.283	0.077	0.384	0.995	0.732	0.201	0.013	0.228
Compound_367	CCCCCCCCCCCCP(=O)(CCCCCCCCCCCC)O	0.819	0.144	0.025	0.317	0.876	0.664	0.999	0.07	0.959	0.946	0.664
Compound_368	OCCNC(=O)c1cc(O)ccc1O	0.073	0.468	0.39	0.402	0.059	0.294	0.02	0.142	0.113	0.019	0.054
Compound_369	N#Cc1ccc(cc1)N(=O)=O	0.997	0.21	0.775	0.62	0.637	0.104	0.999	0.981	0.769	0.998	0.934
Compound_370	OCc1ccc(cc1)N(=O)=O	0.765	0.188	0.751	0.533	0.127	0.15	0.992	0.534	0.527	0.077	0.75
Compound_371	BrC(c1ccc(cc1)N(=O)=O)Br	0.94	0.14	0.899	0.708	0.378	0.435	1.0	0.997	0.602	0.999	0.853
Compound_372	NC(=O)c1ccc(cc1)N(=O)=O	0.846	0.157	0.267	0.344	0.049	0.098	0.898	0.055	0.682	0.665	0.075
Compound_373	CN(c1ccc(cc1)C(=O)O)C	0.661	0.503	0.479	0.324	0.105	0.654	0.833	0.864	0.427	0.03	0.327
Compound_374	CCOc1ccc(cc1)C(=O)O	0.35	0.148	0.287	0.37	0.722	0.678	0.666	0.162	0.188	0.031	0.128
Compound_375	OC(=O)/C=C/c1ccc(cc1)N(=O)=O	0.916	0.22	0.473	0.456	0.6	0.32	0.992	0.788	0.706	0.987	0.79
Compound_376	CC(=O)OCc1ccc(cc1)N(=O)=O	0.751	0.35	0.75	0.595	0.277	0.39	0.991	0.935	0.741	0.925	0.662
Compound_377	CCCC(CC)CC	0.949	0.084	0.273	0.537	0.072	0.019	0.963	0.693	0.82	0.999	0.818
Compound_378	CC(CCCCCCc1cc2c(cc1O)C(CC2(C)C)(C)C)C	0.831	0.662	0.934	0.576	0.693	0.987	0.079	0.886	0.511	0.989	0.768
Compound_379	NC(C(=O)N)C(=O)N	0.122	0.1	0.007	0.23	0.019	0.025	0.0	0.002	0.397	0.571	0.675
Compound_380	OCCCN1CCCC1=O	0.058	0.307	0.108	0.542	0.019	0.098	0.016	0.061	0.108	0.004	0.083
Compound_381	COc1cc(c(cc1OC)C)c1cc(OC)c(cc1C)OC	0.666	0.56	0.936	0.735	0.433	0.415	0.975	0.633	0.901	0.782	0.883
Compound_382	BrCc1cccc(c1)C	0.731	0.141	0.937	0.672	0.178	0.311	0.975	0.964	0.775	0.995	0.601
Compound_383	O=C1C=CC(=Nc2ccc(cc2)Nc2ccccc2)C=C1	0.441	0.758	0.971	0.717	0.805	0.946	0.979	0.962	0.932	0.984	0.969
Compound_384	O=C1C=CC(=Nc2ccc(c3c2c(O)ccc3)N)C=C1	0.342	0.728	0.955	0.759	0.881	0.863	0.98	0.996	0.792	0.82	0.983
Compound_385	CC1=NN(C(=O)C1)c1cc(ccc1S(=O)(=O)c1ccc(c(c1)C(=O)O)O)S(=O)(=O)O	0.367	0.444	0.464	0.384	0.623	0.64	0.275	0.162	0.408	0.064	0.291
Compound_386	Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)C(=O)O)O	0.348	0.797	0.464	0.641	0.57	0.686	0.836	0.024	0.591	0.228	0.186
Compound_387	Nc1ccc(cc1)C(=O)Nc1cc(cc(c1O)C(=O)O)S(=O)(=O)O	0.281	0.28	0.796	0.506	0.5	0.628	0.677	0.047	0.391	0.074	0.46
Compound_388	OC(=O)c1cc(cc(c1O)N)S(=O)(=O)O	0.105	0.243	0.721	0.393	0.397	0.605	0.02	0.075	0.233	0.012	0.439
Compound_389	Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O	0.075	0.279	0.834	0.373	0.376	0.588	0.014	0.026	0.2	0.005	0.45
Compound_390	ClCc1cccc(c1)C	0.815	0.163	0.937	0.672	0.198	0.34	0.991	0.964	0.917	0.99	0.5
Compound_391	ClCc1cccc(c1)Cl	0.891	0.146	0.879	0.692	0.301	0.22	0.997	0.97	0.732	0.994	0.157
Compound_392	O=Nc1cccc(c1)C	0.919	0.321	0.983	0.603	0.047	0.06	0.997	0.684	0.852	0.999	0.889
Compound_393	CC(=C)C(=O)OCCn1cncc1	0.456	0.403	0.354	0.604	0.611	0.214	0.007	0.823	0.873	0.231	0.589
Compound_394	CC(=O)c1ccc(c2c1OCCO2)O	0.341	0.525	0.71	0.691	0.805	0.385	0.129	0.753	0.467	0.805	0.472
Compound_395	ClCCSc1ccccc1N(=O)=O	0.875	0.221	0.882	0.708	0.897	0.418	0.999	0.958	0.552	0.995	0.929
Compound_396	O=N(=O)c1cccc(c1)Oc1ccccc1	0.844	0.788	0.953	0.613	0.843	0.71	0.999	0.968	0.56	0.993	0.969
Compound_397	ClC1CCC(CC1)C(C)(C)C	1.001	0.21	0.355	0.596	0.64	0.382	0.973	0.983	0.772	0.988	0.194
Compound_398	CC(CC(=O)OC(COC(=O)CC(C)C)COC(=O)CC(C)C)C	0.88	0.034	0.617	0.68	0.12	0.043	0.99	0.334	0.511	0.968	0.839
Compound_399	CCC(=O)Nc1ccccc1	0.771	0.242	0.596	0.575	0.058	0.077	0.951	0.58	0.221	0.577	0.29
Compound_400	COC(=O)CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CCC(=O)OC	0.622	0.753	0.139	0.512	0.666	0.539	0.083	0.704	0.498	0.662	0.442
Compound_401	COC(=O)CCN(c1cc(ccc1OC)NC(=O)C)CCC(=O)OC	0.202	0.42	0.123	0.517	0.11	0.117	0.035	0.459	0.492	0.046	0.132
Compound_402	ClCC(=O)Oc1ccccc1	0.803	0.148	0.767	0.785	0.666	0.046	0.872	0.707	0.926	0.704	0.658
Compound_403	O=C(C(=O)Nc1ccccc1)Nc1ccccc1	0.536	0.673	0.961	0.621	0.354	0.371	0.887	0.878	0.314	0.968	0.967
Compound_404	O=C(C(=O)OC1CCCCC1)OC1CCCCC1	0.808	0.369	0.073	0.48	0.136	0.386	0.925	0.532	0.224	0.919	0.487
Compound_405	O=C1CC(=NN1c1ccc(cc1)N(=O)=O)C(=O)O	0.718	0.367	0.583	0.348	0.168	0.542	0.848	0.534	0.404	0.065	0.36
Compound_406	Cc1ccc(cc1)Nc1ccccc1	0.911	0.658	0.933	0.573	0.521	0.834	1.0	0.962	0.874	0.996	0.871
Compound_407	FC(=O)OC12CC3CC(C2)CC(C1)C3	0.931	0.459	0.044	0.628	0.593	0.293	0.835	0.998	0.355	0.996	0.854
Compound_408	O=N(=O)c1ccc(cc1)Oc1ccccc1	0.973	0.784	0.953	0.632	0.939	0.977	0.999	0.986	0.237	0.994	0.961
Compound_409	Cc1ccc(cc1)Nc1ccc(cc1)C	0.898	0.623	0.924	0.566	0.521	0.834	1.0	0.932	0.891	0.985	0.851
Compound_410	Cc1ccc(cc1)Sc1ccc(cc1)C	0.669	0.49	0.855	0.609	0.627	0.337	0.99	0.353	0.667	0.996	0.769
Compound_411	c1ccc(cc1)Cc1cccnc1	0.263	0.664	0.579	0.51	0.056	0.577	0.003	0.33	0.733	0.93	0.708
Compound_412	S=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C	0.692	0.63	0.643	0.454	0.343	0.987	0.993	0.195	0.95	0.983	0.69
Compound_413	N#CCC(=O)Nc1ccccc1	0.793	0.286	0.831	0.593	0.249	0.093	0.933	0.967	0.546	0.675	0.787
Compound_414	CCCC(CC=C)(CCC)O	0.893	0.053	0.076	0.618	0.301	0.025	0.771	0.95	0.15	0.994	0.841
Compound_415	CCCOC(=O)CCCl	0.8	0.043	0.439	0.749	0.242	0.059	1.0	0.99	0.444	1.0	0.971
Compound_416	CC(=Nc1ccccc1)Nc1ccccc1	0.36	0.672	0.727	0.488	0.257	0.636	0.562	0.808	0.82	0.971	0.507
Compound_417	O=C(Nc1ccccc1)CC(=O)Nc1ccccc1	0.664	0.587	0.708	0.596	0.269	0.681	0.848	0.895	0.547	0.592	0.844
Compound_418	O=C(OC1CCCCC1)C=CC(=O)OC1CCCCC1	0.96	0.401	0.102	0.594	0.932	0.922	0.997	0.984	0.887	0.996	0.669
Compound_419	O=Cc1ccc(cc1O)NS(=O)(=O)c1ccccc1	0.149	0.212	0.163	0.398	0.597	0.593	0.85	0.442	0.344	0.096	0.3
Compound_420	COc1cc(OC)cc(c1)OC	0.892	0.134	0.83	0.663	0.259	0.011	0.968	0.03	0.819	0.61	0.36
Compound_421	CCOC(=O)CC(=O)c1cnccn1	0.271	0.394	0.553	0.534	0.264	0.135	0.006	0.072	0.479	0.102	0.854
Compound_422	CCCc1cccc(c1)O	0.793	0.104	0.494	0.622	0.375	0.042	0.948	0.739	0.27	0.597	0.112
Compound_423	S=C=Nc1cccc(c1)C	0.776	0.362	0.937	0.638	0.07	0.499	0.999	0.578	0.85	0.997	0.913
Compound_424	CN(c1ccc(cc1Cl)N(=O)=O)C	0.97	0.338	0.862	0.679	0.479	0.513	1.0	0.995	0.717	0.998	0.895
Compound_425	CCOc1cccc(c1)C	0.344	0.119	0.896	0.691	0.123	0.048	0.694	0.873	0.39	0.967	0.488
Compound_426	CCOc1cccc(c1)N	0.524	0.211	0.958	0.666	0.394	0.286	0.969	0.919	0.155	0.674	0.789
Compound_427	OC(=O)Cc1cccc(c1)C	0.035	0.082	0.307	0.236	0.049	0.021	0.953	0.013	0.48	0.017	0.015
Compound_428	NC(=S)Nc1cccc(c1)C	0.652	0.227	0.733	0.456	0.05	0.577	0.929	0.231	0.902	0.911	0.334
Compound_429	COS(=O)(=O)c1ccc(cc1)N(=O)=O	0.94	0.302	0.836	0.597	0.236	0.313	0.973	0.703	0.269	0.597	0.426
Compound_430	OCCN(c1cccc(c1)Br)CCO	0.691	0.275	0.491	0.49	0.282	0.65	0.242	0.598	0.376	0.03	0.5
Compound_431	CN(c1ccc(cc1)N=Nc1ncc(s1)N(=O)=O)C	0.761	0.481	0.992	0.647	0.294	0.672	0.438	0.829	0.922	0.759	0.719
Compound_432	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nnc(s1)c1ccccc1)CC	0.565	0.749	0.974	0.728	0.866	0.741	0.831	0.941	0.429	0.642	0.712
Compound_433	CCOc1ccc(cc1)CO	0.324	0.117	0.741	0.6	0.5	0.346	0.64	0.287	0.147	0.333	0.356
Compound_434	CCCCOc1ccc(cc1)CO	0.296	0.166	0.599	0.579	0.589	0.482	0.217	0.366	0.412	0.13	0.462
Compound_435	N#CCc1cccc(c1)N(=O)=O	0.927	0.228	0.733	0.646	0.539	0.235	0.999	0.988	0.79	0.986	0.92
Compound_436	CCOc1cccc(c1)C(=O)O	0.193	0.148	0.322	0.351	0.312	0.084	0.655	0.156	0.089	0.031	0.128
Compound_437	CCOc1cccc(c1)N(=O)=O	0.836	0.374	0.851	0.693	0.623	0.44	0.996	0.702	0.232	0.944	0.894
Compound_438	OC(=O)CCc1cccc(c1)O	0.781	0.147	0.15	0.248	0.513	0.04	0.964	0.047	0.132	0.002	-0.002
Compound_439	OC(=O)CCNc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.389	0.439	0.917	0.323	0.721	0.633	0.611	0.66	0.365	0.001	0.584
Compound_440	COc1cc(OC)c(cc1S(=O)(=O)CCOS(=O)(=O)O)N	0.204	0.357	0.669	0.305	0.5	0.595	0.369	0.09	0.379	0.018	0.5
Compound_441	ClCC(OCC)OCC	0.841	0.106	0.709	0.535	0.024	0.028	0.995	0.985	0.784	0.999	0.974
Compound_442	CCN(c1ccc(c(c1)NC(=O)CCC(=O)O)N=Nc1cc(Cl)ccc1C#N)CC	0.69	0.629	0.895	0.464	0.831	0.583	0.67	0.794	0.503	0.095	0.465
Compound_443	OCC(OCC)OCC	0.577	0.089	0.186	0.492	0.04	0.093	0.764	0.387	0.166	0.807	0.684
Compound_444	CCCCCC(=O)OC(COC(=O)CCCCC)COC(=O)CCCCC	0.91	0.005	0.231	0.786	0.085	0.084	0.982	0.068	0.164	0.982	0.887
Compound_445	c1ccc(cc1)Cc1nc2c([nH]1)cccc2	0.099	0.625	0.999	0.505	0.527	0.83	0.719	0.823	0.454	0.555	0.712
Compound_446	Cc1c[nH]c(=S)[nH]c1=S	0.214	0.443	0.134	0.338	0.055	0.102	0.163	0.017	0.908	0.51	0.809
Compound_447	CCCCCN(CCCCC)CCCCC	0.455	0.303	0.054	0.105	0.024	0.418	0.017	0.775	0.821	0.94	0.469
Compound_448	CCCCCOB(OCCCCC)OCCCCC	0.734	0.028	0.177	0.587	0.519	0.758	0.999	0.93	0.721	0.999	0.679
Compound_449	NC(=S)NCc1ccccc1	0.364	0.178	0.454	0.468	0.006	0.721	0.015	0.099	0.922	0.154	0.18
Compound_450	NC(=O)OCc1ccccc1	0.257	0.176	0.179	0.287	0.049	0.309	0.477	0.061	0.357	0.011	0.135
Compound_451	CC(=O)COc1ccccc1	0.488	0.098	0.845	0.682	0.063	0.063	0.93	0.387	0.601	0.675	0.242
Compound_452	NC(=O)COc1ccccc1	0.101	0.183	0.571	0.337	0.032	0.087	0.261	0.006	0.481	0.014	0.041
Compound_453	c1ccc(cc1)COc1ccc(cc1)OCc1ccccc1	0.671	0.748	0.746	0.692	0.968	0.981	0.997	0.649	0.522	0.956	0.927
Compound_454	CC(CC(CC(C)(C)C)(C)C)C	0.969	0.057	0.705	0.446	0.135	0.039	0.979	0.476	0.694	0.996	0.646
Compound_455	CCCCCC[n+]1ccccc1	0.878	0.599	0.433	0.69	0.04	0.499	0.037	0.997	0.97	0.617	0.195
Compound_456	S=C(NNc1ccccc1)NNc1ccccc1	0.747	0.673	0.981	0.455	0.262	0.65	0.944	0.739	0.698	0.991	0.387
Compound_457	OCCOCc1ccccc1	0.197	0.17	0.289	0.507	0.073	0.279	0.974	0.105	0.225	0.461	0.293
Compound_458	c1ccc(cc1)NC=Nc1ccccc1	0.633	0.763	0.146	0.398	0.177	0.718	0.213	0.893	0.809	0.984	0.846
Compound_459	c1ccc(cc1)N=C=Nc1ccccc1	0.868	0.76	0.901	0.596	0.557	0.818	0.996	0.939	0.924	0.992	0.845
Compound_460	CCCCCCCCCCCCCCCCOC(=O)CC	0.931	0.003	0.272	0.763	0.15	0.139	1.0	0.904	0.359	0.998	0.912
Compound_461	CC(C1CCC(CC1)CC#N)C	0.995	0.142	0.045	0.451	0.441	0.091	0.69	0.635	0.663	0.702	0.65
Compound_462	O=C(/C=C/C=C/c1ccccc1)/C=C/C=C/c1ccccc1	0.931	0.702	0.916	0.766	0.329	0.813	0.996	0.869	0.961	0.998	0.968
Compound_463	OCCC1CC[NH2+]CC1	0.007	0.136	0.582	0.404	0.002	0.014	0.0	0.089	0.036	0.024	0.107
Compound_464	Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.529	0.353	0.932	0.465	0.722	0.635	0.953	0.793	0.396	0.052	0.42
Compound_465	N#CNc1ccccc1	0.941	0.337	0.937	0.535	0.109	0.062	0.927	0.922	0.926	0.973	0.783
Compound_466	CC(CCC(Cl)(C)C)(Cl)C	0.968	0.157	0.247	0.617	0.215	0.126	0.976	0.93	0.775	0.972	0.755
Compound_467	OC(=O)c1cccc2c1c1ccccc1C2=O	0.497	0.684	0.745	0.458	0.043	0.268	0.9	0.836	0.755	0.223	0.769
Compound_468	CCSc1ccccc1	0.723	0.288	0.829	0.674	0.317	0.382	0.999	0.51	0.426	0.997	0.536
Compound_469	ClC(=Nc1ccccc1)Cl	0.914	0.446	0.834	0.731	0.429	0.663	0.998	0.986	0.816	0.98	0.773
Compound_470	Cc1cccc(c1)P(c1cccc(c1)C)c1cccc(c1)C	0.484	0.452	0.896	0.567	0.923	0.507	0.999	0.846	0.866	0.998	0.771
Compound_471	NC(=O)Oc1ccccc1	0.609	0.293	0.623	0.369	0.092	0.06	0.086	0.26	0.528	0.028	0.047
Compound_472	[O-]C(=O)Cc1ccc(cc1)C	0.179	0.148	0.331	0.325	0.031	0.019	0.989	0.171	0.476	0.281	0.334
Compound_473	CCCCCCCCCCCCOCCOCCOCCOP(=O)(OCCOCCOCCOCCCCCCCCCCCC)O	0.946	0.085	0.027	0.439	0.395	0.364	0.991	0.029	0.681	0.841	0.417
Compound_474	NC(=O)CCCCCCCCCCC(=O)N	0.247	0.011	0.026	0.215	0.023	0.045	0.602	0.013	0.357	0.123	0.162
Compound_475	CC(=O)Nc1ccc(cc1)I	0.692	0.353	0.852	0.774	0.139	0.178	0.944	0.181	0.457	0.898	0.338
Compound_476	NC(=O)Nc1ccc(cc1)C	0.712	0.205	0.674	0.434	0.213	0.729	0.949	0.005	0.853	0.059	0.143
Compound_477	CCCCCCCCCCCCCC(=O)Nc1ccccc1	0.756	0.27	0.864	0.59	0.104	0.538	0.948	0.896	0.484	0.886	0.19
Compound_478	CCNc1ccc(cc1)C	0.525	0.219	0.938	0.467	0.089	0.32	0.035	0.13	0.681	0.916	0.342
Compound_479	OCCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCO	0.832	0.497	0.307	0.571	0.562	0.646	0.341	0.343	0.504	0.571	0.336
Compound_480	S=C=Nc1ccc(cc1)C	0.711	0.362	0.913	0.634	0.174	0.871	0.999	0.448	0.861	0.997	0.913
Compound_481	CCOc1ccc(cc1)C	0.646	0.119	0.872	0.702	0.185	0.63	0.67	0.868	0.408	0.967	0.488
Compound_482	CCOc1ccc(cc1)Cl	0.665	0.161	0.861	0.678	0.212	0.311	0.618	0.551	0.226	0.985	0.594
Compound_483	Oc1ccc2c(c1)CCCN2C(=O)C(Cl)Cl	0.824	0.509	0.315	0.534	0.984	0.431	0.652	0.977	0.497	0.401	0.49
Compound_484	O=C(N1CCCc2c1ccc(c2)OC(=O)c1ccco1)C(Cl)Cl	0.302	0.618	0.159	0.41	0.726	0.622	0.953	0.589	0.435	0.206	0.707
Compound_485	CCC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1OC(=O)CC	0.738	0.767	0.047	0.205	0.253	0.2	0.084	0.265	0.166	0.639	0.795
Compound_486	CCCCCCc1ccc(cc1)C1CCCCC1	0.816	0.294	0.229	0.51	0.248	0.296	0.88	0.935	0.964	0.998	0.648
Compound_487	N#CCc1ccc(cc1)CC#N	0.82	0.257	0.583	0.568	0.335	0.113	0.996	0.893	0.934	0.917	0.873
Compound_488	CCCOc1ccccc1	0.583	0.149	0.746	0.658	0.176	0.111	0.939	0.809	0.76	0.934	0.547
Compound_489	ClCCOc1ccccc1	0.801	0.164	0.895	0.728	0.34	0.231	0.958	0.648	0.94	0.974	0.901
Compound_490	NC(=O)C1CC1	0.077	0.24	0.023	0.211	0.016	0.011	0.282	0.02	0.526	0.175	0.318
Compound_491	BrCc1ccc(cc1)Cl	0.88	0.138	0.766	0.673	0.329	0.499	0.998	0.956	0.731	0.997	0.377
Compound_492	CCc1ccc(cc1)Cl	0.833	0.171	0.583	0.637	0.309	0.392	0.997	0.3	0.758	0.996	0.071
Compound_493	N#Cc1ccc(cc1)Br	0.995	0.196	0.584	0.655	0.295	0.599	0.997	0.636	0.596	0.992	0.751
Compound_494	OCc1ccc(cc1)N	0.297	0.263	0.939	0.483	0.051	0.47	0.975	0.609	0.696	0.011	0.872
Compound_495	CCCCCCCCCCCCCCCC(=O)OCCOCCOCCO	0.883	0.07	0.09	0.727	0.157	0.336	0.907	0.625	0.184	0.842	0.332
Compound_496	COc1cc2sc(nc2cc1OC)C	0.705	0.676	0.965	0.514	0.52	0.72	0.917	0.485	0.945	0.981	0.871
Compound_497	CNc1ccc(cc1)N	0.886	0.197	0.967	0.523	0.054	0.248	0.126	0.978	0.873	0.935	0.553
Compound_498	O=Nc1ccc(cc1)C	0.897	0.321	0.978	0.603	0.109	0.134	0.999	0.573	0.868	0.999	0.889
Compound_499	COc1ccc(cc1)Cl	0.872	0.137	0.843	0.69	0.071	0.081	0.786	0.038	0.615	0.97	0.408
Compound_500	CSc1ccc(cc1)C	0.733	0.274	0.855	0.699	0.338	0.179	0.998	0.009	0.242	0.986	0.298
Compound_501	BrCc1ccc(cc1)CBr	0.83	0.177	0.807	0.666	0.217	0.47	0.999	0.976	0.872	0.998	0.717
Compound_502	ClCc1ccc(cc1)CCl	0.892	0.174	0.807	0.666	0.345	0.629	0.998	0.976	0.998	0.998	0.648
Compound_503	N#Cc1ccc(cc1)C#N	0.975	0.27	0.63	0.594	0.362	0.053	0.998	0.62	0.932	0.991	0.883
Compound_504	Cc1n[nH]c(=S)n1c1ccccc1	0.304	0.385	0.088	0.462	0.144	0.472	0.18	0.016	0.824	0.707	0.346
Compound_505	BrCc1ccc(cc1)C(=O)O	0.396	0.109	0.206	0.355	0.286	0.834	0.992	0.995	0.315	0.104	0.625
Compound_506	OCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCC#N	0.941	0.459	0.295	0.658	0.808	0.674	0.782	0.882	0.469	0.316	0.8
Compound_507	CCOC(=O)CCCCCCC(C(=O)OCC)(C(=O)OCC)NC(=O)C	0.175	0.059	0.268	0.404	0.049	0.059	0.392	0.103	0.392	0.519	0.195
Compound_508	Brc1ccccc1P(c1ccccc1)c1ccccc1	0.796	0.336	0.593	0.642	0.654	0.506	1.0	0.957	0.885	1.0	0.853
Compound_509	COCC(CO)O	0.611	0.271	0.052	0.396	0.053	0.049	0.309	0.053	0.132	0.17	0.115
Compound_510	CCOC(=O)C#C	0.794	0.159	0.577	0.57	0.059	0.084	0.998	0.247	0.528	0.893	0.781
Compound_511	CCOC(=O)CI	0.831	0.12	0.577	0.712	0.116	0.163	0.976	0.947	0.317	0.993	0.938
Compound_512	CCOC(=O)C#N	0.834	0.134	0.427	0.624	0.072	0.025	0.852	0.819	0.633	0.312	0.906
Compound_513	Cc1c(Cl)cccc1Br	0.973	0.062	0.751	0.633	0.163	0.646	0.996	0.958	0.828	0.999	0.38
Compound_514	CCC(=O)CC(C)C	0.933	0.027	0.693	0.502	0.015	0.005	0.928	0.635	0.152	0.986	0.866
Compound_515	OCC(=O)OC(C)C	0.614	0.037	0.063	0.501	0.057	0.074	0.87	0.241	0.603	0.088	0.558
Compound_516	CCCCCCCC(=O)OC(=O)CCCCCCC	0.837	0.013	0.291	0.604	0.1	0.024	0.998	0.928	0.319	0.962	0.867
Compound_517	ClCCC(=O)OCC	0.821	0.051	0.526	0.74	0.242	0.059	1.0	0.991	0.202	1.0	0.98
Compound_518	COc1ccc(cc1)Oc1cccc(c1)C=O	0.764	0.701	0.483	0.676	0.5	0.787	0.927	0.023	0.442	0.411	0.806
Compound_519	CCNC(=O)NCC	0.076	0.057	0.297	0.3	0.011	0.003	0.0	0.121	0.609	0.859	0.162
Compound_520	CCNC(=O)OCC	0.061	0.068	0.811	0.351	0.016	0.022	0.003	0.102	0.155	0.294	0.341
Compound_521	C=CCc1cc(ccc1O)Cc1ccc(c(c1)CC=C)O	0.891	0.644	0.954	0.695	0.859	0.994	0.537	0.999	0.287	0.967	0.673
Compound_522	CCCNC(=O)NCCC	0.056	0.058	0.143	0.275	0.018	0.007	0.0	0.112	0.546	0.696	0.081
Compound_523	CCCOC(=O)OCCC	0.675	0.034	0.397	0.57	0.055	0.031	0.996	0.248	0.459	0.988	0.442
Compound_524	CCC(=O)c1ccccc1Br	0.943	0.108	0.614	0.593	0.114	0.724	0.957	0.945	0.434	0.995	0.692
Compound_525	COCCNc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.775	0.716	0.978	0.541	0.869	0.445	0.819	0.322	0.479	0.113	0.657
Compound_526	Brc1ccc(cn1)Br	0.73	0.189	0.788	0.583	0.406	0.424	0.32	0.823	0.574	0.896	0.166
Compound_527	Cc1ccc(cc1)I	0.886	0.196	0.756	0.624	0.066	0.082	0.994	0.79	0.593	0.997	0.124
Compound_528	Ic1ccc(cc1)I	0.965	0.209	0.821	0.595	0.354	0.09	0.999	0.473	0.729	0.997	0.179
Compound_529	CCOC(=O)C(=O)c1ccc(cc1)c1ccccc1	0.591	0.631	0.916	0.83	0.047	0.637	0.98	0.94	0.412	0.166	0.841
Compound_530	NCCCc1c[nH]c2c1cccc2	0.119	0.342	0.878	0.369	0.238	0.655	0.014	0.068	0.41	0.007	0.229
Compound_531	O=CC#C	0.886	0.301	0.407	0.418	0.063	0.574	0.992	0.978	0.799	0.997	0.819
Compound_532	CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)N	0.083	0.078	0.003	0.19	0.022	0.05	0.074	0.002	0.378	0.006	0.028
Compound_533	CC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.467	0.474	0.942	0.543	0.71	0.638	0.751	0.816	0.441	0.074	0.382
Compound_534	ICCI	0.876	0.16	0.433	0.611	0.31	0.243	0.686	0.983	0.696	0.999	0.838
Compound_535	OCCI	0.683	0.202	0.115	0.585	0.103	0.278	0.625	0.885	0.255	0.685	0.828
Compound_536	CCNc1ccc(cc1N)Cl	0.711	0.325	0.912	0.452	0.332	0.115	0.056	0.669	0.785	0.854	0.37
Compound_537	Clc1ccc(c(n1)Cl)N	0.668	0.379	0.862	0.582	0.257	0.272	0.872	0.973	0.969	0.987	0.095
Compound_538	CC(=O)Nc1cc(N(=O)=O)c(cc1C)C	0.462	0.256	0.468	0.448	0.086	0.157	0.624	0.824	0.788	0.781	0.22
Compound_539	NC(=NCCCN=C(N)N)N	0.098	0.095	0.201	0.425	0.02	0.043	0.001	0.141	0.64	0.043	0.081
Compound_540	CNCC	0.082	0.047	0.038	0.3	0.014	0.005	0.001	0.007	0.491	0.883	0.461
Compound_541	CCNN	0.203	0.192	0.536	0.509	0.073	0.154	0.001	0.885	0.749	0.301	0.419
Compound_542	O=Cc1ccc(c(c1O)C)O	0.766	0.216	0.218	0.646	0.563	0.922	0.088	0.431	0.918	0.49	0.15
Compound_543	NNC=O	0.411	0.176	0.72	0.318	0.41	0.23	0.004	0.614	0.853	0.264	0.401
Compound_544	OCCC(C)(C)C	0.658	0.098	0.131	0.469	0.034	0.027	0.898	0.218	0.328	0.033	0.505
Compound_545	ClCCC(Cl)(C)C	0.947	0.158	0.556	0.641	0.214	0.081	0.994	0.971	0.931	0.924	0.856
Compound_546	O=C1OCC(=NN1)c1ccccc1	0.481	0.536	0.944	0.362	0.186	0.625	0.741	0.152	0.4	0.006	0.306
Compound_547	CCOS(=O)(=O)Cl	0.818	0.245	0.741	0.641	0.034	0.043	0.99	0.991	0.064	0.975	0.52
Compound_548	OC/C(=N/NC(=O)OC)/c1ccccc1	0.187	0.339	0.921	0.391	0.091	0.427	0.576	0.266	0.413	0.002	0.27
Compound_549	CC(=O)CC(N)(C)C	0.174	0.019	0.088	0.373	0.001	0.008	0.096	0.054	0.562	0.027	0.212
Compound_550	CC(CC(O)(C)C)C	0.666	0.047	0.506	0.505	0.037	0.008	0.505	0.172	0.373	0.576	0.479
Compound_551	CCC(NC(=O)N)(C)C	0.078	0.021	0.012	0.208	0.005	0.012	0.022	0.021	0.468	0.016	0.074
Compound_552	CCCCOS(=O)(=O)OCCCC	0.68	0.038	0.221	0.581	0.058	0.061	0.997	0.316	0.13	0.99	0.317
Compound_553	CCCCCC(O)(C)C	0.813	0.092	0.061	0.562	0.059	0.024	0.737	0.652	0.498	0.854	0.616
Compound_554	CCC=C(C)C	0.887	0.087	0.428	0.595	0.059	0.001	0.966	0.958	0.903	0.999	0.97
Compound_555	CCCCCCCCOC(=S)S	0.957	0.154	0.039	0.403	0.119	0.466	0.997	0.032	0.927	1.0	0.872
Compound_556	Cc1ccc(cc1)n1nc(cc1N)C	0.231	0.504	0.51	0.421	0.411	0.698	0.544	0.28	0.803	0.059	0.182
Compound_557	O=C(C=CC(=O)O)OCCOCCOC(=O)C=CC(=O)O	0.931	0.121	0.07	0.472	0.928	0.911	0.988	0.99	0.915	0.936	0.925
Compound_558	C[NH2+]CC(C)C	0.034	0.066	0.568	0.41	0.008	0.003	0.0	0.546	0.409	0.487	0.361
Compound_559	OCCN(=O)=O	0.287	0.032	0.099	0.463	0.048	0.098	0.166	0.94	0.411	0.085	0.377
Compound_560	CCNC(=O)C	0.059	0.063	0.107	0.273	0.003	0.002	0.001	0.025	0.502	0.832	0.348
Compound_561	CCNC(=S)N	0.059	0.113	0.462	0.363	0.014	0.056	0.001	0.374	0.789	0.845	0.341
Compound_562	O=N(=O)c1ccc(cc1)Oc1cc(C(=O)Oc2ccccc2)c(c2c1cccc2)O	0.889	0.874	0.484	0.687	0.992	0.94	0.984	0.934	0.454	0.989	0.955
Compound_563	CCN(c1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CCOC(=O)C	0.851	0.518	0.975	0.705	0.5	0.605	0.489	0.591	0.44	0.406	0.513
Compound_564	O=C(c1ccccc1C(=O)O)NCCNC(=O)c1ccccc1C(=O)O	0.039	0.488	0.115	0.246	0.054	0.366	0.005	0.059	0.347	0.094	0.114
Compound_565	CC(=O)OCCl	0.839	0.046	0.677	0.634	0.089	0.014	0.992	0.998	0.958	0.963	0.939
Compound_566	O=C1COc2c(C(=O)C1)cccc2	0.434	0.277	0.631	0.582	0.27	0.398	0.932	0.914	0.56	0.201	0.886
Compound_567	CCON(=O)=O	0.801	0.093	0.196	0.489	0.029	0.045	0.782	0.681	0.498	0.795	0.5
Compound_568	Clc1ccccc1CC(O)(C)C	0.181	0.224	0.718	0.612	0.383	0.122	0.936	0.179	0.425	0.792	0.529
Compound_569	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)NC(=O)CC(=O)C(C)(C)C)Cl	0.639	0.56	0.968	0.695	0.437	0.699	0.826	0.546	0.407	0.98	0.508
Compound_570	CC(C=C(C)C)C	0.887	0.078	0.601	0.652	0.063	0.001	0.949	0.984	0.858	0.999	0.959
Compound_571	CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C	0.998	0.784	0.987	0.62	0.544	0.972	0.505	0.97	0.966	0.983	0.813
Compound_572	Cc1[nH]cc(c1)C	0.36	0.276	0.777	0.497	0.088	0.654	0.002	0.398	0.932	0.709	0.727
Compound_573	SCc1ccc(cc1)OC	0.73	0.125	0.712	0.613	0.183	0.791	0.877	0.084	0.745	0.861	0.36
Compound_574	SCc1ccc(cc1)Cl	0.838	0.165	0.895	0.623	0.255	0.462	0.999	0.554	0.794	0.982	0.294
Compound_575	OC(c1ccc(cc1)Cl)(C1CC1)C1CC1	0.475	0.349	0.643	0.636	0.765	0.45	0.898	0.408	0.395	0.942	0.842
Compound_576	Nc1c(Sc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.654	0.627	0.99	0.739	0.907	0.715	0.991	0.934	0.62	0.573	0.982
Compound_577	Brc1cncc(c1)Br	0.763	0.189	0.89	0.608	0.179	0.393	0.126	0.702	0.351	0.92	0.123
Compound_578	CN(c1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O)C	0.664	0.337	0.988	0.476	0.837	0.665	0.869	0.93	0.485	0.793	0.747
Compound_579	Cc1cccc(c1)I	0.89	0.196	0.873	0.656	0.066	0.082	0.994	0.936	0.638	0.997	0.124
Compound_580	Oc1cc2c(cc1S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.629	0.546	0.902	0.546	0.589	0.655	0.852	0.753	0.518	0.8	0.199
Compound_581	CCCCCCCOC(=O)c1ccccc1O	0.767	0.381	0.151	0.661	0.378	0.132	0.087	0.4	0.342	0.877	0.786
Compound_582	Clc1cccc(c1)I	0.956	0.191	0.84	0.607	0.267	0.184	0.999	0.765	0.53	0.998	0.236
Compound_583	Ic1cccc(c1)I	0.965	0.209	0.84	0.607	0.354	0.09	0.999	0.765	0.687	0.997	0.179
Compound_584	ClCSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.841	0.28	0.864	0.71	0.692	0.809	0.999	0.922	0.754	0.998	0.656
Compound_585	Nc1cccc(c1)I	0.887	0.211	0.946	0.64	0.156	0.173	0.99	0.986	0.652	0.977	0.267
Compound_586	Oc1cccc(c1)I	0.92	0.172	0.738	0.61	0.376	0.119	0.963	0.167	0.357	0.751	0.46
Compound_587	Brc1cccc(n1)Br	0.823	0.189	0.811	0.588	0.436	0.466	0.994	0.932	0.992	0.896	0.166
Compound_588	Oc1cccc(=O)[nH]1	0.23	0.359	0.139	0.366	0.595	0.191	0.854	0.037	0.663	0.065	0.446
Compound_589	O=c1cn[nH]c(=S)[nH]1	0.252	0.233	0.335	0.42	0.045	0.23	0.037	0.01	0.781	0.26	0.477
Compound_590	OC(=O)CN1CC(=O)N(C1=S)c1ccccc1	0.445	0.35	0.108	0.324	0.281	0.499	0.088	0.013	0.28	0.028	0.114
Compound_591	CCC#CCO	0.901	0.158	0.251	0.486	0.042	0.751	0.943	0.14	0.463	0.899	0.665
Compound_592	CC[C@@H](Cc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N)C	0.885	0.766	0.423	0.777	0.984	0.868	0.987	0.705	0.511	0.1	0.637
Compound_593	CCCCCCOOC(=O)c1ccc(c(c1)c1ccccc1)c1ccc(cc1)C[C@H](CC)C	0.826	0.553	0.437	0.656	0.539	0.704	0.991	0.483	0.57	0.96	0.82
Compound_594	BrCc1cccc(c1)CBr	0.789	0.169	0.914	0.671	0.197	0.4	0.991	0.963	0.81	0.999	0.736
Compound_595	ClCc1cccc(c1)CCl	0.793	0.176	0.914	0.671	0.307	0.546	0.995	0.963	0.981	0.999	0.679
Compound_596	OCc1cccc(c1)CO	0.427	0.136	0.807	0.526	0.06	0.182	0.936	0.579	0.544	0.05	0.686
Compound_597	CCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N	0.885	0.678	0.472	0.804	0.992	0.852	0.989	0.834	0.536	0.426	0.712
Compound_598	O=CNc1cccc(c1)N	0.752	0.259	0.966	0.751	0.058	0.254	0.049	0.786	0.797	0.419	0.662
Compound_599	O=C(c1cc(O)c(c(c1)O)O)Nc1ccccc1	0.85	0.824	0.982	0.76	0.761	0.776	0.757	0.969	0.666	0.929	0.575
Compound_600	CCCC(=O)Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)OC(=O)CCC	0.764	0.69	0.547	0.689	0.992	0.881	0.998	0.39	0.375	0.409	0.95
Compound_601	ClC1C(C1(Cl)Cl)(Cl)Cl	0.946	0.26	0.796	0.611	0.631	0.848	0.984	0.774	0.494	1.0	0.857
Compound_602	CCCCCCCCCCCCCCCC(=O)CC(=O)OCC	0.884	0.027	0.612	0.684	0.157	0.236	1.0	0.737	0.364	0.948	0.908
Compound_603	CCCC(=O)CC(C)C	0.957	0.031	0.693	0.531	0.045	0.009	0.922	0.557	0.503	0.997	0.864
Compound_604	CNC(=O)N(c1ccc(c(c1)Cl)Cl)O	0.943	0.38	0.542	0.388	0.515	0.696	0.145	0.429	0.485	0.872	0.691
Compound_605	CCOC(=O)CN(=O)=O	0.32	0.133	0.561	0.59	0.05	0.024	0.374	0.343	0.364	0.977	0.566
Compound_606	CCSCc1ccccc1	0.613	0.217	0.861	0.58	0.176	0.077	0.998	0.111	0.359	0.998	0.489
Compound_607	CCOC(=O)NC(=O)N	0.19	0.057	0.227	0.24	0.055	0.055	0.032	0.012	0.197	0.014	0.234
Compound_608	CSc1n[nH]c(=S)s1	0.498	0.314	0.49	0.387	0.474	0.359	0.222	0.017	0.764	0.956	0.597
Compound_609	Nc1ccc(cc1)Oc1ccc(c(c1)N)N	0.698	0.838	0.952	0.687	0.773	0.658	0.977	0.985	0.95	0.993	0.998
Compound_610	Cc1cc(=O)[nH]c(=O)[nH]1	0.192	0.374	0.19	0.386	0.178	0.035	0.596	0.014	0.775	0.047	0.774
Compound_611	Oc1cccc(c1)Nc1ccccc1C	0.74	0.737	0.939	0.601	0.875	0.159	0.992	0.928	0.333	0.961	0.974
Compound_612	O=Cc1cc(C)c(c(c1)C(=O)O)O	0.193	0.173	0.063	0.269	0.148	0.637	0.127	0.076	0.757	0.196	0.042
Compound_613	Brc1cccnc1	0.701	0.189	0.653	0.557	0.199	0.342	0.32	0.306	0.743	0.92	0.123
Compound_614	Clc1cccnc1	0.494	0.199	0.653	0.557	0.089	0.104	0.445	0.306	0.924	0.928	0.046
Compound_615	Clc1ccncc1	0.475	0.199	0.668	0.563	0.052	0.101	0.37	0.284	0.938	0.928	0.046
Compound_616	IC1CCCCC1	0.957	0.173	0.401	0.638	0.177	0.263	0.984	0.968	0.734	0.999	0.205
Compound_617	O=c1oc2c(cc1C(=O)OC(C)(C)C)cc1c3c2CCCN3CCC1	0.653	0.765	0.608	0.57	0.208	0.48	0.519	0.763	0.765	0.895	0.694
Compound_618	CNc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)[O-])ccc(=NC)c1	0.745	0.894	0.999	0.649	0.633	0.648	0.614	0.783	0.865	0.334	0.882
Compound_619	Clc1ccc(cc1Cl)c1nnc(o1)c1ccccc1	0.311	0.605	0.989	0.814	0.483	0.621	0.806	0.552	0.558	0.463	0.735
Compound_620	Clc1ccc(c(c1)Cl)c1nnc(o1)c1ccccc1	0.34	0.574	0.901	0.821	0.705	0.664	0.737	0.168	0.651	0.179	0.68
Compound_621	O=C(Nc1ccccn1)Nc1ccccn1	0.357	0.737	0.538	0.353	0.04	0.665	0.009	0.11	0.845	0.264	0.249
Compound_622	BrCCCC(C)C	0.905	0.066	0.788	0.621	0.129	0.017	0.986	0.981	0.308	0.982	0.896
Compound_623	CCCCC(=O)N	0.053	0.003	0.028	0.309	0.003	0.005	0.409	0.059	0.458	0.092	0.073
Compound_624	OCCNC(=O)Cc1ccccc1	0.003	0.238	0.069	0.25	0.001	0.098	0.006	0.163	0.224	0.007	0.101
Compound_625	ClCCCC(=O)O	0.491	0.069	0.153	0.462	0.211	0.027	0.995	0.942	0.081	0.027	0.5
Compound_626	CCOC(=O)CCC(=O)c1ccccc1	0.803	0.141	0.739	0.632	0.08	0.19	0.99	0.517	0.307	0.962	0.777
Compound_627	CCOCC(=O)O	0.481	0.112	0.096	0.242	0.035	0.049	0.824	0.096	0.164	0.321	0.409
Compound_628	CC(OC(=O)c1ccco1)C	0.164	0.124	0.461	0.483	0.029	0.059	0.862	0.726	0.628	0.601	0.436
Compound_629	CCSCC(=O)O	0.358	0.081	0.096	0.242	0.173	0.011	0.826	0.096	0.371	0.094	0.484
Compound_630	Cc1[nH]c(=O)[nH]c(=O)c1N	0.111	0.309	0.427	0.37	0.088	0.01	0.02	0.088	0.747	0.005	0.473
Compound_631	CCCCN(=O)=O	0.716	0.095	0.253	0.584	0.04	0.126	0.461	0.911	0.909	0.704	0.794
Compound_632	CCCNC(=O)N	0.043	0.065	0.02	0.213	0.009	0.005	0.0	0.023	0.511	0.064	0.053
Compound_633	CCCOC(=O)N	0.312	0.064	0.057	0.332	0.04	0.041	0.309	0.01	0.133	0.009	0.191
Compound_634	CCCON(=O)=O	0.751	0.112	0.196	0.522	0.039	0.057	0.985	0.715	0.694	0.281	0.491
Compound_635	Clc1ccc(cn1)C(=O)N	0.206	0.182	0.048	0.226	0.016	0.034	0.009	0.002	0.193	0.127	0.055
Compound_636	OCCCBr	0.669	0.121	0.105	0.583	0.16	0.06	0.966	0.243	0.058	0.849	0.92
Compound_637	CCCC#C	0.911	0.153	0.287	0.485	0.059	0.1	0.992	0.897	0.791	0.999	0.718
Compound_638	CCC#CC	0.924	0.234	0.287	0.51	0.055	0.614	0.992	0.819	0.77	0.999	0.709
Compound_639	O=C1COc2c1ccc(c2O)O	0.676	0.333	0.781	0.686	0.621	0.255	0.421	0.844	0.328	0.804	0.755
Compound_640	Oc1ccccc1OCc1ccccc1	0.606	0.54	0.556	0.679	0.743	0.151	0.98	0.584	0.618	0.709	0.92
Compound_641	Nc1ccccc1c1ccc(cc1)N(=O)=O	0.992	0.53	0.984	0.826	0.526	0.806	0.999	0.982	0.732	0.982	0.848
Compound_642	ICCCI	0.88	0.16	0.292	0.616	0.362	0.244	0.97	0.953	0.698	0.999	0.838
Compound_643	OCCCI	0.664	0.223	0.105	0.583	0.13	0.293	0.885	0.243	0.145	0.646	0.754
Compound_644	OC[C@H]([C@H]([C@@H]([C@H](COC(=O)c1ccccc1C(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O	0.695	0.144	0.394	0.46	0.242	0.085	0.955	0.007	0.331	0.548	0.162
Compound_645	CNCC=C	0.133	0.032	0.07	0.453	0.06	0.001	0.002	0.593	0.198	0.449	0.634
Compound_646	COCC=C	0.935	0.081	0.657	0.643	0.241	0.054	0.997	0.99	0.31	0.995	0.842
Compound_647	COCC#C	0.875	0.17	0.462	0.482	0.026	0.068	0.997	0.732	0.6	0.99	0.734
Compound_648	OC(=O)CSc1cc(Cl)ccc1Cl	0.448	0.268	0.292	0.513	0.727	0.721	0.996	0.032	0.465	0.546	0.383
Compound_649	COCCCl	0.9	0.099	0.594	0.628	0.028	0.016	0.994	0.987	0.879	0.859	0.917
Compound_650	CCNC=O	0.071	0.113	0.297	0.335	0.009	0.054	0.002	0.288	0.518	0.878	0.554
Compound_651	NC(=O)c1cc(c[nH]c1=O)c1ccncc1	0.098	0.588	0.065	0.299	0.028	0.189	0.001	0.025	0.566	0.002	0.728
Compound_652	CC(=C)CCC(=C)C	0.912	0.109	0.608	0.532	0.108	0.004	0.99	0.976	0.872	0.995	0.934
Compound_653	ClC(=O)/C=C/C(=O)Cl	0.951	0.101	0.605	0.687	0.452	0.089	0.999	0.996	0.951	0.999	0.997
Compound_654	O=C1CC(=Nc2c(N1)cccc2)C	0.45	0.408	0.961	0.513	0.349	0.159	0.921	0.437	0.642	0.035	0.344
Compound_655	CCOC(=O)CCC(=O)OC	0.778	0.001	0.526	0.665	0.059	0.044	0.988	0.573	0.395	0.952	0.952
Compound_656	COc1ccc(cc1N(=O)=O)C(=O)C	0.912	0.289	0.81	0.703	0.627	0.807	0.994	0.867	0.595	0.875	0.895
Compound_657	OCCCNc1cc(Cl)c(cc1N(=O)=O)Cl	0.681	0.294	0.959	0.488	0.483	0.204	0.003	0.903	0.495	0.023	0.599
Compound_658	CCCCC=C(C)C	0.901	0.078	0.579	0.636	0.142	0.005	0.918	0.962	0.954	0.998	0.957
Compound_659	CCOC(=O)C(C(=O)OCC)C(=O)OCC	0.817	0.019	0.395	0.611	0.144	0.059	0.959	0.124	0.357	0.647	0.902
Compound_660	CCCCCN(=O)=O	0.716	0.117	0.273	0.597	0.037	0.195	0.461	0.984	0.912	0.896	0.799
Compound_661	CCOC(=O)N(C(=NC(=O)NC1CCCCC1)N(C)C)C	0.113	0.313	0.159	0.52	0.035	0.573	0.001	0.95	0.225	0.078	0.515
Compound_662	O=Cc1ccccc1OCC(=O)O	0.15	0.213	0.049	0.298	0.061	0.03	0.547	0.04	0.178	0.107	0.31
Compound_663	ClCCCCC#N	0.977	0.164	0.183	0.679	0.561	0.219	0.988	0.994	0.235	0.983	0.941
Compound_664	CC(=O)OCCCCl	0.859	0.042	0.201	0.68	0.276	0.079	1.0	0.992	0.23	0.908	0.962
Compound_665	CCCOc1ccccc1O	0.623	0.204	0.556	0.652	0.575	0.039	0.864	0.609	0.478	0.869	0.52
Compound_666	ClCCCOC(=O)Cl	0.852	0.061	0.288	0.669	0.279	0.156	0.998	0.996	0.13	0.943	0.973
Compound_667	COCCOC(=O)Cl	0.85	0.109	0.489	0.626	0.069	0.055	0.989	0.991	0.805	0.932	0.85
Compound_668	OCc1ccnc2c1cccc2	0.312	0.538	0.793	0.496	0.103	0.202	0.03	0.2	0.75	0.279	0.966
Compound_669	NCCN1CCNC1=O	0.011	0.276	0.008	0.152	0.015	0.007	0.0	0.006	0.301	0.006	0.142
Compound_670	Oc1ccc(cc1C1CCCCC1)N(=O)=O	0.792	0.351	0.45	0.665	0.923	0.885	0.971	0.99	0.571	0.949	0.909
Compound_671	C#CCCC#C	0.897	0.175	0.292	0.442	0.057	0.119	0.982	0.8	0.763	0.999	0.757
Compound_672	CCCCCI	0.918	0.121	0.309	0.704	0.12	0.147	0.992	0.997	0.771	1.0	0.809
Compound_673	CCCCCCCCCCCCCCCCCCNCCC#N	0.361	0.123	0.024	0.406	0.148	0.223	0.261	0.347	0.753	0.947	0.41
Compound_674	ClCCCC#N	0.962	0.162	0.168	0.661	0.478	0.153	0.992	0.991	0.237	0.958	0.942
Compound_675	CCCCOC	0.78	0.061	0.265	0.579	0.021	0.02	0.996	0.671	0.685	0.944	0.835
Compound_676	CCCN=C=S	0.484	0.073	0.674	0.514	0.017	0.121	0.691	0.409	0.801	0.966	0.922
Compound_677	CCOCCC	0.782	0.077	0.658	0.539	0.029	0.036	0.995	0.146	0.374	0.998	0.836
Compound_678	O=N(=O)c1ccc(c(c1)N)Cl	0.964	0.219	0.973	0.609	0.228	0.161	0.994	0.978	0.705	0.994	0.77
Compound_679	ClCCOCC	0.893	0.103	0.767	0.614	0.032	0.02	0.996	0.932	0.602	0.997	0.93
Compound_680	CCOOCC	0.861	0.081	0.398	0.531	0.045	0.048	0.971	0.655	0.461	0.999	0.869
Compound_681	C1=CCC=CC1	0.836	0.228	0.273	0.615	0.193	0.024	0.983	0.8	0.937	0.999	0.571
Compound_682	O=C(c1ccc(c(c1)Cl)Cl)c1ccccc1	0.857	0.465	0.901	0.641	0.402	0.583	0.976	0.968	0.595	0.999	0.993
Compound_683	Clc1c(N(=O)=O)c(Cl)cc(c1N(=O)=O)Cl	1.0	0.37	0.857	0.691	0.255	0.183	0.998	0.996	0.633	0.999	0.918
Compound_684	N#N=Nc1ccc(cc1)C(=O)n1c2ccc(cc2c(c1C)CC(=O)O)OC	0.158	0.656	0.654	0.414	0.865	0.967	1.0	0.009	0.505	0.352	0.19
Compound_685	CC(COCC(C)C)C	0.769	0.075	0.139	0.494	0.059	0.043	0.96	0.039	0.569	0.994	0.824
Compound_686	Nc1nc2c(s1)cc(cc2)N(=O)=O	0.946	0.574	0.991	0.645	0.093	0.726	0.328	0.975	0.881	0.922	0.474
Compound_687	Cc1cc(C)c(c(c1)C(CC(C)(C)C)(C)C)O	0.656	0.074	0.252	0.54	0.44	0.952	0.265	0.856	0.825	0.979	0.224
Compound_688	CCOCCOC(=O)Cl	0.891	0.108	0.683	0.613	0.11	0.082	0.985	0.919	0.522	0.994	0.917
Compound_689	O=Cc1ccc(c(c1)Cl)Cl	0.896	0.088	0.794	0.624	0.133	0.098	1.0	0.947	0.617	0.999	0.791
Compound_690	CCCCCC#N	0.972	0.138	0.18	0.568	0.21	0.061	0.946	0.99	0.794	0.961	0.841
Compound_691	CCc1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.547	0.102	0.302	0.623	0.44	0.952	0.265	0.587	0.906	0.982	0.381
Compound_692	ClCCCCCCl	0.962	0.068	0.313	0.647	0.322	0.206	0.993	0.966	0.081	1.0	0.93
Compound_693	ICCCCCI	0.918	0.149	0.313	0.647	0.37	0.215	0.973	0.966	0.698	1.0	0.833
Compound_694	CCOC(=O)c1ccc(cc1)C=O	0.466	0.157	0.931	0.607	0.055	0.383	0.991	0.007	0.666	0.385	0.559
Compound_695	COc1ccccc1Oc1ccccn1	0.8	0.606	0.556	0.565	0.061	0.218	0.04	0.035	0.663	0.439	0.617
Compound_696	CCCCOCC	0.816	0.079	0.454	0.587	0.025	0.034	0.996	0.292	0.429	1.0	0.849
Compound_697	Cc1cccc2c1ccnc2	0.702	0.583	0.893	0.584	0.023	0.185	0.003	0.422	0.905	0.911	0.836
Compound_698	CCCCSC#N	0.81	0.165	0.099	0.565	0.126	0.041	0.964	0.82	0.787	0.993	0.915
Compound_699	C1CCC=CCC1	0.965	0.154	0.336	0.612	0.283	0.027	0.998	0.751	0.878	0.999	0.726
Compound_700	CCCCCCCCCCCCCCCCCC(=O)OCC=C	0.975	0.009	0.516	0.688	0.62	0.242	0.999	0.996	0.094	1.0	0.94
Compound_701	CCCC(=O)OC1CCCC1	0.747	0.212	0.104	0.58	0.123	0.04	0.984	0.13	0.226	0.998	0.551
Compound_702	CC(C(=O)OC1CCCC1)C	0.799	0.217	0.05	0.487	0.117	0.036	0.925	0.507	0.133	0.841	0.341
Compound_703	CCCCCCCC(=O)N	0.227	0.01	0.028	0.309	0.012	0.024	0.672	0.059	0.558	0.841	0.131
Compound_704	CCCCCCC1OCCCO1	0.922	0.159	0.218	0.564	0.034	0.074	0.996	0.93	0.735	0.968	0.546
Compound_705	CCCCCCCBr	0.978	0.038	0.309	0.704	0.161	0.028	0.998	0.997	0.902	1.0	0.923
Compound_706	CCCCCCCCl	0.989	0.043	0.309	0.704	0.227	0.134	0.999	0.997	0.136	1.0	0.907
Compound_707	ICCCCCCI	0.957	0.149	0.313	0.647	0.383	0.234	0.982	0.966	0.699	1.0	0.833
Compound_708	Oc1ccc(cc1)N1CCOCC1	0.422	0.421	0.836	0.591	0.712	0.361	0.102	0.634	0.568	0.243	0.319
Compound_709	NNC(=O)CCSCCC(=O)NN	0.035	0.076	0.526	0.384	0.211	0.175	0.14	0.092	0.42	0.202	0.524
Compound_710	CCCCCCCCI	0.987	0.109	0.309	0.704	0.277	0.265	0.996	0.997	0.885	1.0	0.813
Compound_711	OCCCCCCCO	0.844	0.166	0.115	0.517	0.059	0.076	0.865	0.319	0.08	0.333	0.612
Compound_712	CCCCCCC=NO	0.865	0.12	0.471	0.563	0.056	0.139	0.167	0.964	0.578	0.983	0.781
Compound_713	ClCCCOCCCCl	0.809	0.072	0.197	0.626	0.273	0.308	0.998	0.966	0.077	1.0	0.956
Compound_714	OCCCCCCCCO	0.919	0.166	0.115	0.517	0.13	0.168	0.92	0.319	0.086	0.333	0.612
Compound_715	ClCCCCCCBr	0.975	0.068	0.313	0.647	0.395	0.14	0.999	0.966	0.125	1.0	0.96
Compound_716	CCCCCCSCCCCCC	0.792	0.074	0.176	0.615	0.348	0.068	0.991	0.913	0.511	1.0	0.859
Compound_717	CC1CCC(CC1)Br	0.968	0.135	0.355	0.573	0.27	0.244	0.995	0.98	0.793	0.999	0.21
Compound_718	CCCCCCCCON=O	0.939	0.102	0.242	0.558	0.084	0.13	0.994	0.938	0.886	0.982	0.759
Compound_719	COC(=O)NN	0.505	0.122	0.764	0.38	0.269	0.124	0.064	0.735	0.844	0.236	0.133
Compound_720	OC(=O)c1cc2cc3ccccc3cc2cc1O	0.423	0.78	0.769	0.433	0.932	0.992	0.911	0.954	0.651	0.885	0.513
Compound_721	CCCCCCCCCCCCC#N	0.997	0.134	0.18	0.568	0.416	0.118	0.958	0.99	0.875	0.993	0.845
Compound_722	CCCCCCCSCCCCCCC	0.809	0.074	0.176	0.615	0.365	0.072	0.997	0.913	0.518	1.0	0.859
Compound_723	CCCCCCCCCCCCCCC#C	0.996	0.125	0.309	0.5	0.206	0.331	1.0	0.989	0.925	1.0	0.721
Compound_724	CCCCCCCCCCCCCCCC#N	0.997	0.134	0.18	0.568	0.492	0.172	0.998	0.99	0.875	0.993	0.845
Compound_725	Nc1cccnc1Cl	0.384	0.379	0.812	0.545	0.059	0.103	0.011	0.908	0.95	0.987	0.095
Compound_726	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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_727	CCOc1cc(CCNC(=O)Cc2ccc(c(c2)OCC)OCC)ccc1OCC	0.028	0.631	0.427	0.312	0.035	0.76	0.244	0.332	0.24	0.033	0.163
Compound_728	ClCc1cc(C)c(cc1C)CCl	0.813	0.232	0.902	0.682	0.248	0.266	0.994	0.942	1.017	0.973	0.677
Compound_729	CSc1nc(Cl)cc(n1)Cl	0.712	0.303	0.848	0.566	0.304	0.349	0.918	0.472	0.52	0.349	0.169
Compound_730	CC(=O)Nc1ccc(cc1)OCCOC(=O)c1ccccc1OC(=O)C	0.106	0.716	0.877	0.624	0.623	0.687	0.668	0.137	0.634	0.354	0.127
Compound_731	CCCCCCCCCCCCCCCCCCI	0.99	0.109	0.309	0.704	0.329	0.452	1.0	0.997	0.885	1.0	0.813
Compound_732	ClCCn1c(=O)n(CCCl)c(=O)n(c1=O)CCCl	0.419	0.283	0.194	0.558	0.297	0.199	0.035	0.659	0.867	0.099	0.811
Compound_733	O=N(=O)c1cccc2c1n[nH]n2	0.621	0.41	0.817	0.483	0.647	0.239	0.609	0.943	0.83	0.822	0.932
Compound_734	C=CCOC(=O)C(CC(=O)OCC=C)(CC(=O)OCC=C)O	0.847	0.125	0.182	0.654	0.682	0.312	0.769	0.995	0.504	0.949	0.828
Compound_735	CC(CCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCC(C)C)C	0.871	0.002	0.658	0.693	0.086	0.053	0.996	0.551	0.1	0.99	0.859
Compound_736	CC(CCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC(C)C)C	0.871	0.002	0.658	0.693	0.145	0.064	0.996	0.551	0.1	0.99	0.859
Compound_737	CCC1(CC)C(=O)NC(=O)NC1=S	0.184	0.293	0.108	0.234	0.037	0.257	0.006	0.035	0.458	0.144	0.309
Compound_738	BrCC(Br)(Br)Br	0.917	0.075	0.433	0.635	0.108	0.418	0.888	0.891	0.867	1.0	0.943
Compound_739	Ic1ccc(c(c1)C(=O)O)C(=O)O	0.726	0.129	0.264	0.419	0.261	0.113	0.968	0.044	0.503	0.345	0.371
Compound_740	CCCC1(C)COC(OC1)Cc1ccccc1	0.536	0.564	0.495	0.583	0.052	0.578	0.838	0.803	0.458	0.955	0.792
Compound_741	CCCCCCCCCCCC(=O)OC1CCCCC1	0.871	0.191	0.104	0.58	0.12	0.101	0.999	0.13	0.26	0.997	0.425
Compound_742	BrCC(C)(C)C	0.879	0.059	0.428	0.626	0.15	0.022	0.987	0.99	0.796	0.998	0.836
Compound_743	N#CC(C)(C)C	0.894	0.109	0.269	0.502	0.14	0.034	0.815	0.925	0.806	0.915	0.812
Compound_744	O=CC(C)(C)C	0.848	0.072	0.402	0.494	0.032	0.244	0.99	0.763	0.842	0.992	0.861
Compound_745	CCCCOCCOC(=O)CCCCCCCC(=O)OCCOCCCC	0.945	0.013	0.185	0.77	0.135	0.137	0.998	0.59	0.352	0.996	0.862
Compound_746	ClCc1cccc(c1)C(=O)Cl	0.879	0.15	0.925	0.689	0.18	0.153	0.998	0.974	0.978	0.995	0.89
Compound_747	ClC(C(Br)(Cl)Cl)(Br)Cl	0.934	0.079	0.433	0.615	0.549	0.51	0.959	0.883	0.651	1.0	0.947
Compound_748	CN1CSCSC1	0.341	0.279	0.092	0.217	0.417	0.316	0.216	0.926	0.739	0.486	0.232
Compound_749	CC(COP(=O)(OCC(C)C)O)C	0.825	0.084	0.023	0.297	0.094	0.042	0.951	0.006	0.464	0.773	0.345
Compound_750	OC(=O)CCC(=NNC(=O)c1ccncc1)CCC(=O)O	0.086	0.286	0.716	0.157	0.045	0.274	0.006	0.021	0.404	0.083	0.075
Compound_751	CC(=O)Cc1ccncc1	0.38	0.174	0.435	0.492	0.006	0.088	0.004	0.023	0.692	0.09	0.185
Compound_752	CCNCCc1ccccn1	0.019	0.276	0.049	0.289	0.032	0.215	0.001	0.102	0.362	0.217	0.042
Compound_753	CN(CCc1ccccn1)C	0.038	0.286	0.016	0.077	0.039	0.314	0.02	0.14	0.501	0.002	0.016
Compound_754	CCCCc1nccc(c1)C	0.175	0.258	0.342	0.511	0.037	0.403	0.001	0.374	0.622	0.108	0.269
Compound_755	N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1	0.902	0.706	0.447	0.569	0.961	0.594	0.999	0.869	0.947	0.99	0.989
Compound_756	CCCCCCCC(=O)NN	0.167	0.059	0.645	0.505	0.062	0.196	0.733	0.193	0.463	0.667	0.593
Compound_757	ClCC(=O)c1ccc(cc1)O	0.983	0.162	0.667	0.737	0.954	0.974	0.92	0.988	0.864	0.086	0.804
Compound_758	BrCC(=O)C(=O)CBr	0.898	0.067	0.44	0.648	0.579	0.109	0.989	0.999	0.286	0.998	0.989
Compound_759	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Cl)N(=O)=O)Cl)N(=O)=O	0.912	0.74	0.888	0.754	0.803	0.786	0.996	0.997	0.494	0.999	0.981
Compound_760	CCCCNC(=O)NCC(=O)[O-]	0.054	0.075	0.278	0.246	0.042	0.0	0.0	0.41	0.442	0.072	0.123
Compound_761	S=c1[nH]c2c([nH]1)[nH]cnc2=O	0.167	0.662	0.224	0.357	0.058	0.43	0.001	0.239	0.778	0.363	0.812
Compound_762	CCC(c1cc(ccc1OCCCCNC(=O)c1cc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)N=C2C=CC(=O)c3c2c(ccc3)NNc2ccc(cc2S(=O)(=O)C)N(=O)=O)c2c(c1O)cccc2)C(CC)(C)C)(C)C	0.667	0.639	0.164	0.344	0.698	0.661	0.679	0.924	0.409	0.57	0.56
Compound_763	CCNc1cc(Cl)c(cc1N(=O)=O)Cl	0.865	0.262	0.978	0.54	0.471	0.178	0.03	0.943	0.704	0.878	0.832
Compound_764	CCN(c1ccc(c(c1)C)N=C1C=C(C(=O)NCCc2ccccc2NC(=O)C)C(=O)c2c1cccc2)CC	0.602	0.668	0.906	0.437	0.623	0.887	0.671	0.749	0.559	0.209	0.413
Compound_765	CC1=NN(C(=O)/C/1=C\1/C=C(/C=C/C=c/2\oc3c(n2CCCS(=O)(=O)O)cccc3)CC(C1)(C)C)c1ccc(cc1)S(=O)(=O)O	0.718	0.659	0.956	0.508	0.579	0.658	0.633	0.948	0.407	0.887	0.5
Compound_766	CC(CCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCC(C)C)C	0.127	0.072	0.185	0.244	0.021	0.135	0.163	0.074	0.306	0.051	0.209
Compound_767	CCCCCCCCCCCC(=O)OCCN1C(=O)N(C(C1=O)(C)C)CCOC(=O)CCCCCCCCCCC	0.309	0.482	0.22	0.622	0.161	0.274	0.378	0.376	0.317	0.923	0.495
Compound_768	NC(=O)c1ccc(cc1)S(=O)(=O)N	0.12	0.171	0.003	0.133	0.077	0.212	0.094	0.003	0.179	0.002	0.068
Compound_769	COC(=O)C(C(C)C)N	0.044	0.036	0.137	0.392	0.013	0.0	0.002	0.056	0.273	0.113	0.3
Compound_770	N#CCc1ccc(cc1Cl)Cl	0.894	0.142	0.662	0.698	0.845	0.098	0.992	0.912	0.446	0.964	0.875
Compound_771	O=c1nc(N)[nH]c(c1Br)C	0.152	0.295	0.375	0.429	0.2	0.014	0.074	0.101	0.675	0.011	0.209
Compound_772	COC(=O)c1cc(ccc1Cl)N(=O)=O	0.925	0.369	0.836	0.665	0.53	0.454	0.978	0.467	0.497	0.994	0.753
Compound_773	Cc1cc(=S)[nH]c(=S)[nH]1	0.281	0.374	0.19	0.386	0.228	0.2	0.754	0.014	0.961	0.457	0.767
Compound_774	Clc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)Cl	0.378	0.483	0.91	0.673	0.834	0.658	0.982	0.149	0.517	0.812	0.932
Compound_775	CCCCCCCCCCCC(=O)OCCOC	0.948	0.05	0.348	0.731	0.105	0.037	0.998	0.776	0.367	0.985	0.785
Compound_776	COCCOCCOCCOC(C)C	0.758	0.069	0.362	0.515	0.141	0.111	0.993	0.379	0.806	0.946	0.82
Compound_777	COCCOCCOCCOCCOC(C)C	0.758	0.069	0.362	0.515	0.141	0.111	0.993	0.379	0.806	0.946	0.82
Compound_778	COCCOCCOCCOCCOCCOC(C)C	0.758	0.069	0.362	0.515	0.141	0.111	0.993	0.379	0.806	0.946	0.82
Compound_779	C=CCCCCCCCCCOCCC#N	0.982	0.226	0.116	0.637	0.685	0.223	0.996	0.984	0.376	0.989	0.891
Compound_780	Cc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2	0.428	0.607	0.629	0.424	0.424	0.101	0.95	0.017	0.831	0.144	0.448
Compound_781	CC(=O)c1ccc(s1)Cl	0.776	0.433	0.523	0.529	0.226	0.591	0.996	0.977	0.668	0.993	0.526
Compound_782	O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C	0.89	0.89	0.026	0.419	0.908	0.828	0.088	0.957	0.14	0.944	0.112
Compound_783	O=N(=O)c1cc(ccc1N)C(C)(C)C	0.967	0.305	0.912	0.582	0.667	0.051	0.935	0.951	0.835	0.812	0.863
Compound_784	Nc1ccccc1C(C)(C)C	0.78	0.299	0.932	0.507	0.164	0.165	0.766	0.912	0.912	0.733	0.5
Compound_785	COC(=O)c1cc(Cl)c(cc1N(=O)=O)Cl	0.897	0.372	0.983	0.672	0.448	0.277	0.98	0.791	0.505	0.993	0.813
Compound_786	COC(=O)c1cc(Cl)c(c(c1)N(=O)=O)Cl	0.837	0.369	0.981	0.654	0.401	0.244	0.987	0.769	0.479	0.994	0.753
Compound_787	COC(=O)c1cc(cc(c1Cl)Cl)N(=O)=O	0.893	0.369	0.975	0.639	0.506	0.369	0.99	0.815	0.505	0.994	0.753
Compound_788	COC(=O)c1c(ccc(c1Cl)Cl)N(=O)=O	0.912	0.372	0.926	0.6	0.554	0.416	0.963	0.897	0.511	0.993	0.813
Compound_789	COC(=O)c1cc(Cl)c(cc1Cl)N(=O)=O	0.82	0.369	0.951	0.661	0.556	0.391	0.993	0.603	0.567	0.994	0.753
Compound_790	CC(Nc1cccc(c1C)C)C	0.281	0.232	0.936	0.429	0.057	0.032	0.004	0.816	0.139	0.958	0.545
Compound_791	CCOC(=O)C(C(=O)OCC)(Br)Br	0.815	0.068	0.822	0.727	0.645	0.228	0.926	0.915	0.473	0.746	0.953
Compound_792	CCCCCCCN1C(=S)O/C(=C/C=c/2\oc3c(n2CC)cccc3)/C1=O	0.525	0.6	0.489	0.572	0.029	0.572	0.743	0.404	0.518	0.979	0.439
Compound_793	CCN1C(=S)S/C(=C(/C=c/2\oc3c(n2CC)cccc3)\C)/C1=O	0.53	0.565	0.415	0.547	0.108	0.588	0.615	0.899	0.472	0.975	0.564
Compound_794	CCn1/c(=C/C(=O)C)/sc2c1c1ccccc1cc2	0.572	0.593	0.879	0.635	0.514	0.587	0.63	0.786	0.817	0.948	0.629
Compound_795	CC(=O)SCC(=O)Nc1nc2c(s1)cccc2	0.515	0.657	0.949	0.566	0.257	0.894	0.124	0.303	0.406	0.056	0.422
Compound_796	Nc1[nH]c(=O)[nH]c(=O)c1Br	0.245	0.338	0.108	0.445	0.665	0.144	0.046	0.026	0.828	0.02	0.374
Compound_797	BrCC(CBr)(Br)C	0.906	0.12	0.132	0.607	0.148	0.038	0.992	0.619	0.772	0.999	0.893
Compound_798	COC(=O)CC(=O)c1ccc(cc1)F	0.906	0.234	0.505	0.59	0.11	0.364	0.99	0.902	0.441	0.045	0.141
Compound_799	N#CCN(c1cccc(c1)C)CC	0.412	0.589	0.822	0.567	0.108	0.071	0.278	0.96	0.83	0.651	0.755
Compound_800	CC(COC(=O)C(CC(=O)OCC(C)C)(CC(=O)OCC(C)C)O)C	0.603	0.01	0.042	0.642	0.211	0.184	0.952	0.524	0.488	0.467	0.535
Compound_801	COc1cc(N(=O)=O)c(cc1N)OC	0.777	0.179	0.987	0.587	0.355	0.604	0.991	0.98	0.647	0.914	0.86
Compound_802	CC(=O)Nc1cccc2c1ccc(c2O)C(=O)O	0.158	0.873	0.302	0.372	0.365	0.842	0.933	0.738	0.648	0.82	0.218
Compound_803	CCCCCCCC(=O)Oc1ccc(cc1)O	0.909	0.221	0.458	0.664	0.788	0.261	0.927	0.591	0.435	0.808	0.414
Compound_804	CCN(c1cccc(c1)NC(=O)CN=Nc1ccc(cc1Cl)S(=O)(=O)C)Cc1ccccc1	0.317	0.475	0.958	0.599	0.705	0.648	0.47	0.776	0.39	0.513	0.244
Compound_805	CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)C)CCNC(=O)C	0.346	0.722	0.758	0.444	0.413	0.861	0.932	0.917	0.492	0.549	0.071
Compound_806	CCNc1cc(ccc1C)NC(=O)C	0.321	0.276	0.84	0.524	0.073	0.123	0.003	0.013	0.742	0.791	0.283
Compound_807	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)N)Cl	0.801	0.473	0.951	0.658	0.37	0.624	0.898	0.402	0.406	0.698	0.512
Compound_808	Cc1ccc(cc1NCC)N	0.192	0.231	0.937	0.473	0.115	0.128	0.017	0.247	0.685	0.699	0.374
Compound_809	CCCN(c1ccc(c(c1)NC(=O)C)N=Nc1nnc(s1)SCC)CCC	0.48	0.623	0.268	0.544	0.5	0.685	0.054	0.226	0.405	0.938	0.113
Compound_810	COCCN(c1ccc(c(c1)C)N=O)CC	0.493	0.405	0.979	0.619	0.094	0.356	0.376	0.899	0.63	0.048	0.599
Compound_811	Clc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)NC(=O)c1cccc(c1)N(=O)=O	0.769	0.616	0.657	0.49	0.5	0.774	0.846	0.896	0.409	0.885	0.598
Compound_812	COc1ccccc1NC(=O)CC(=O)c1cccc(c1)N(=O)=O	0.643	0.704	0.919	0.592	0.226	0.686	0.788	0.821	0.407	0.929	0.424
Compound_813	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)N(=O)=O)Cl)C(CC)(C)C)(C)C	0.397	0.724	0.957	0.657	0.697	0.867	0.824	0.823	0.444	0.499	0.493
Compound_814	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1	0.531	0.705	0.49	0.758	0.803	0.874	0.602	0.373	0.431	0.457	0.299
Compound_815	O=C(Nc1ccc(cc1Cl)Cl)CC(=O)C(C)(C)C	0.859	0.459	0.96	0.646	0.376	0.638	0.96	0.601	0.429	0.948	0.485
Compound_816	BrC(c1nnc(s1)C(Br)(Br)Br)(Br)Br	0.803	0.398	0.695	0.616	0.28	0.521	0.905	0.971	0.429	0.486	0.692
Compound_817	OC(=O)c1cc2c(s1)cccc2	0.463	0.621	0.828	0.494	0.388	0.35	0.988	0.533	0.581	0.151	0.071
Compound_818	NCCCOCCC(CCOCCCN)C	0.12	0.13	0.029	0.33	0.041	0.011	0.003	0.002	0.237	0.07	0.122
Compound_819	Cc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C(C)C	0.113	0.259	0.041	0.148	0.221	0.436	0.961	0.097	0.375	0.581	0.247
Compound_820	Nc1ccc2c(c1)C=C(C(=NNc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C2=O)S(=O)(=O)O	0.621	0.51	0.996	0.505	0.798	0.669	0.89	0.551	0.414	0.085	0.206
Compound_821	O=C(Nc1cc(Cl)c(cc1O)C)CSC(=O)C	0.465	0.43	0.434	0.596	0.729	0.407	0.613	0.131	0.401	0.089	0.288
Compound_822	O=C(C(=c1sc2c(n1C)c1ccccc1cc2)C(=O)c1ccco1)c1ccco1	0.363	0.695	0.879	0.515	0.586	0.623	0.992	0.952	0.505	0.601	0.727
Compound_823	CCOC(=O)c1c2c3ccccc3c(=O)c3c2c(n(c1=O)C)ccc3Nc1ccc(cc1S(=O)(=O)O)Cl	0.464	0.659	0.971	0.523	0.753	0.653	0.986	0.379	0.414	0.717	0.5
Compound_824	CCC(c1cc(ccc1OCCCCNC(=O)c1cc(Oc2ccc(cc2)N)c2c(c1O)cccc2)C(CC)(C)C)(C)C	0.376	0.722	0.253	0.521	0.976	0.987	0.665	0.871	0.465	0.026	0.293
Compound_825	O=Cc1cc2CCCN3c2c(c1O)CCC3	0.436	0.631	0.029	0.554	0.535	0.619	0.947	0.714	0.825	0.294	0.26
Compound_826	OCCN(c1ccccc1)c1ccccc1	0.571	0.422	0.758	0.503	0.435	0.459	0.248	0.404	0.06	0.12	0.479
Compound_827	CCCNC(=O)[C@@H]1CCC(=O)N1	0.024	0.212	0.05	0.271	0.023	0.019	0.001	0.036	0.338	0.045	0.266
Compound_828	CN1Cn2n(C1)c(=O)ccc2=O	0.169	0.481	0.025	0.221	0.297	0.085	0.243	0.163	0.679	0.003	0.103
Compound_829	CC(=O)C#N	0.905	0.212	0.296	0.454	0.096	0.065	0.876	0.865	0.771	0.954	0.914
Compound_830	COc1cc(N)ccc1OC	0.637	0.196	0.927	0.599	0.308	0.425	0.982	0.845	0.673	0.735	0.636
Compound_831	O=CC(O)O	0.549	0.075	0.123	0.445	0.026	0.662	0.681	0.179	0.627	0.043	0.69
Compound_832	CCC(=O)c1ccc2c(c1)cccc2	0.929	0.674	0.754	0.58	0.057	0.437	0.652	0.974	0.53	0.987	0.971
Compound_833	CCCCCCCCCCC1OCCO1	0.954	0.27	0.218	0.578	0.09	0.219	0.999	0.938	0.425	0.999	0.804
Compound_834	O=C(Nc1cc(ccc1Cl)N(=O)=O)CC(=O)C(C)(C)C	0.731	0.487	0.837	0.502	0.372	0.489	0.799	0.772	0.417	0.949	0.372
Compound_835	CCOC(=O)CCN1CCCC1	0.078	0.349	0.113	0.222	0.054	0.061	0.021	0.186	0.178	0.782	0.486
Compound_836	OC(=O)c1ccc(s1)N(=O)=O	0.389	0.291	0.461	0.338	0.252	0.392	0.94	0.979	0.568	0.918	0.476
Compound_837	CCOC(=O)CCC(=O)CCC(=O)OCC	0.766	0.029	0.559	0.647	0.072	0.066	0.995	0.273	0.156	0.997	0.914
Compound_838	N#C/C(=C(\C(=O)OC)/C#N)/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1	0.614	0.655	0.828	0.634	0.967	0.612	0.899	0.782	0.568	0.907	0.895
Compound_839	OCc1ccc(cc1)Sc1ccccc1	0.286	0.519	0.712	0.548	0.61	0.513	0.907	0.12	0.537	0.788	0.842
Compound_840	O[C@]1(c2ccccc2)c2ccccc2[C@@](c2c1cccc2)(O)c1ccccc1	0.676	0.788	0.12	0.533	0.983	0.941	0.623	0.282	0.502	0.865	0.996
Compound_841	OC(=O)C(=O)Nc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)NC(=O)C(=O)O)N(=O)=O)N(=O)=O	0.655	0.687	0.657	0.466	0.435	0.556	0.987	0.971	0.373	0.99	0.713
Compound_842	OC(=O)C(=O)Nc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)N(=O)=O)NC(=O)C(=O)O)N(=O)=O	0.638	0.687	0.657	0.466	0.435	0.556	0.987	0.971	0.373	0.99	0.713
Compound_843	Clc1ccc(cc1)C(=O)c1ccccn1	0.177	0.616	0.344	0.571	0.232	0.286	0.004	0.63	0.537	0.937	0.906
Compound_844	OC(=O)CC1=CC(=O)OC1=O	0.733	0.265	0.136	0.186	0.22	0.085	0.883	0.991	0.77	0.671	0.545
Compound_845	Sc1cccc(c1)Br	0.972	0.289	0.738	0.61	0.351	0.394	0.999	0.167	0.944	0.999	0.422
Compound_846	Sc1ccccc1Br	0.972	0.276	0.526	0.57	0.351	0.394	0.999	0.875	0.851	1.0	0.595
Compound_847	Sc1ccccc1Cl	0.919	0.251	0.526	0.57	0.431	0.561	0.997	0.875	0.964	1.0	0.483
Compound_848	COc1cc(Cl)nc(n1)OC	0.675	0.153	0.7	0.526	0.233	0.275	0.673	0.403	0.551	0.213	0.193
Compound_849	OCCNC(=O)CCl	0.031	0.067	0.034	0.287	0.343	0.019	0.007	0.61	0.427	0.054	0.615
Compound_850	CCCC(=O)CC(=O)CC	0.978	0.021	0.293	0.538	0.065	0.091	0.997	0.257	0.424	0.989	0.956
Compound_851	Brc1cc(Br)c(c(c1)Br)C	0.955	0.068	0.725	0.663	0.257	0.645	0.996	0.938	0.545	0.999	0.289
Compound_852	CC[n+]1c(Cl)oc2c1cccc2	0.247	0.415	0.522	0.64	0.072	0.11	0.036	0.162	0.545	0.908	0.686
Compound_853	CCOc1cc(OCC)c(cc1OCC)C(=O)C	0.413	0.218	0.887	0.585	0.514	0.573	0.658	0.809	0.34	0.901	0.654
Compound_854	CC(=C)CN(CC(=C)C)CC(=C)C	0.334	0.209	0.123	0.062	0.054	0.01	0.001	0.801	0.739	0.958	0.709
Compound_855	CNC(=O)N(C)C	0.187	0.076	0.177	0.261	0.086	0.004	0.003	0.227	0.68	0.464	0.149
Compound_856	Cc1sccc1C	0.778	0.476	0.605	0.475	0.114	0.412	0.996	0.35	0.862	0.993	0.368
Compound_857	COc1cc(N=Nc2ccc(c(c2)S(=O)(=O)O)OC)c(cc1N)C	0.523	0.375	0.998	0.391	0.573	0.64	0.827	0.175	0.46	0.49	0.226
Compound_858	Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)n1nc2c(n1)c1ccccc1c(c2)S(=O)(=O)O	0.614	0.579	0.918	0.414	0.707	0.695	0.463	0.674	0.489	0.039	0.302
Compound_859	O=C(C(=O)O)Nc1cccc2c1C(=O)c1c(C2=O)cccc1NC(=O)C(=O)O	0.569	0.7	0.683	0.417	0.621	0.511	0.986	0.667	0.223	0.763	0.732
Compound_860	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)Sc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.647	0.335	0.986	0.512	0.645	0.665	0.794	0.976	0.431	0.249	0.329
Compound_861	O=C1C(c2ccc3c(n2)ccc2c3cccc2)C(=O)c2c1cccc2	0.388	0.827	0.951	0.473	0.961	0.894	0.977	0.918	0.878	0.027	0.981
Compound_862	CCCCCCCCCCCCC1=CC(=NNc2ccccc2N(=O)=O)C(=O)C=C1	0.869	0.492	0.942	0.68	0.686	0.471	0.717	0.996	0.562	0.985	0.903
Compound_863	CCNC(=O)OCCN(c1ccccc1)CCC#N	0.371	0.377	0.22	0.3	0.355	0.088	0.007	0.914	0.358	0.118	0.633
Compound_864	CCCCCCCCCCCCc1ccc(cc1)OCCOCCOP(=O)(O)O	0.573	0.378	0.324	0.409	0.601	0.313	0.986	0.124	0.798	0.786	0.361
Compound_865	CCCCCCOCCOCCOCCOCCOP(=O)(O)O	0.833	0.095	0.026	0.418	0.18	0.194	0.934	0.029	0.804	0.805	0.339
Compound_866	ClCCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.514	0.275	0.523	0.726	0.742	0.983	0.141	0.936	0.536	0.998	0.901
Compound_867	Cc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)N)CCCc1ccccc1	0.299	0.307	0.467	0.494	0.597	0.612	0.879	0.447	0.254	0.014	0.121
Compound_868	CCCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)N	0.556	0.639	0.825	0.593	0.688	0.666	0.594	0.872	0.523	0.081	0.518
Compound_869	O=S(=O)(c1ccccc1)Oc1cc2ccc(cc2cc1OS(=O)(=O)c1ccccc1)S(=O)(=O)N	0.712	0.391	0.272	0.268	0.878	0.74	0.14	0.081	0.421	0.049	0.526
Compound_870	O=S(=O)(c1ccccc1)Oc1cc2ccc(cc2cc1OS(=O)(=O)c1ccccc1)S(=O)(=O)Cl	0.926	0.62	0.959	0.745	0.925	0.76	0.493	0.894	0.503	0.932	0.5
Compound_871	CN(C(=O)N(C)C)C	0.483	0.088	0.27	0.471	0.105	0.016	0.013	0.07	0.7	0.618	0.165
Compound_872	CCCC(=O)NCCN(C)C	0.01	0.111	0.0	0.119	0.005	0.004	0.0	0.01	0.28	0.344	0.218
Compound_873	CC(=O)CCCl	0.92	0.048	0.236	0.674	0.097	0.043	0.998	0.995	0.639	0.973	0.972
Compound_874	CC(=O)c1ccc(c(c1)N(=O)=O)O	0.949	0.138	0.686	0.649	0.826	0.79	0.98	0.977	0.57	0.948	0.891
Compound_875	[O-]C(=O)c1ccccc1S(=O)(=O)[O-]	0.838	0.405	0.809	0.416	0.148	0.257	0.598	0.82	0.348	0.889	0.063
Compound_876	NN1CCCCC1	0.122	0.154	0.227	0.514	0.024	0.215	0.009	0.836	0.757	0.04	0.023
Compound_877	ClCCc1c(C)nc2n(c1=O)CCCC2	0.344	0.484	0.165	0.531	0.226	0.685	0.047	0.46	0.778	0.41	0.451
Compound_878	OC(=O)c1sc(c(c1)Br)Br	0.554	0.405	0.437	0.443	0.435	0.589	0.992	0.653	0.612	0.848	0.562
Compound_879	COc1cc(cc(c1O)Br)C(=O)O	0.692	0.118	0.04	0.404	0.656	0.616	0.95	0.169	0.391	0.923	0.677
Compound_880	CCc1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)CC	0.053	0.258	0.021	0.082	0.098	0.011	0.014	0.005	0.529	0.032	0.082
Compound_881	OC(=O)c1c(C)cccc1C	0.441	0.072	0.181	0.259	0.071	0.055	0.949	0.035	0.762	0.244	0.095
Compound_882	Nc1nc(=O)c2c([nH]1)[nH]c(=S)[nH]2	0.188	0.599	0.244	0.424	0.085	0.225	0.004	0.056	0.788	0.142	0.838
Compound_883	Nc1ccc(cc1)n1nc2c(n1)ccc1c2cc(cc1S(=O)(=O)O)S(=O)(=O)O	0.432	0.473	0.995	0.493	0.723	0.673	0.747	0.682	0.544	0.073	0.44
Compound_884	CC1=CC(=NNc2ccc(c3c2cccc3)N=Nc2cccc(c2)S(=O)(=O)O)C(=O)C=C1	0.687	0.49	0.993	0.628	0.701	0.673	0.856	0.964	0.47	0.441	0.235
Compound_885	c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1	0.913	0.711	0.727	0.568	0.933	0.932	0.997	0.836	0.935	0.998	0.965
Compound_886	CCOC(=O)C(C(C(=O)OCC)C(=O)OCC)C(=O)OCC	0.837	0.019	0.507	0.604	0.188	0.091	0.931	0.217	0.682	0.647	0.902
Compound_887	O=N(=O)c1ccc(cc1)S(=O)(=O)N	0.613	0.21	0.007	0.153	0.095	0.243	0.409	0.075	0.127	0.071	0.341
Compound_888	CC(CCOC(=O)Cl)CCOC(=O)Cl	0.785	0.059	0.24	0.634	0.245	0.084	0.984	0.986	0.61	0.999	0.929
Compound_889	CCOC(=O)C(C(=O)OCC)NC=O	0.08	0.07	0.269	0.304	0.142	0.06	0.006	0.062	0.351	0.352	0.269
Compound_890	OCCNC(=O)COc1ccccc1	0.025	0.4	0.187	0.321	0.015	0.067	0.027	0.017	0.288	0.011	0.037
Compound_891	O=C1c2ccc(c(c2C(=O)c2c1c(O)c(cc2)O)O)O	0.946	0.771	0.946	0.779	0.905	0.882	0.98	0.992	0.73	0.407	0.971
Compound_892	N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1ccc(cc1Cl)N=Nc1ccccc1)NCCCOCCOc1ccccc1	0.475	0.682	0.971	0.635	0.847	0.728	0.713	0.56	0.751	0.19	0.57
Compound_893	N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1ccc(cc1)N=Nc1ccccc1)NCCCOCCOc1ccccc1	0.465	0.674	0.962	0.66	0.876	0.759	0.721	0.487	0.723	0.033	0.577
Compound_894	N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1ccc(cc1Cl)S(=O)(=O)C)NCCCOCCOc1ccccc1	0.497	0.609	0.892	0.594	0.723	0.654	0.575	0.803	0.434	0.249	0.45
Compound_895	ClCCNC(=O)OCC	0.076	0.082	0.747	0.391	0.15	0.035	0.008	0.99	0.239	0.702	0.546
Compound_896	O=N(=O)c1cc(N(=O)=O)c(c(c1C)N(=O)=O)C	0.876	0.29	0.771	0.584	0.136	0.123	0.995	0.978	0.742	0.997	0.883
Compound_897	CCCCCCOCCOP(=O)(O)O	0.88	0.095	0.026	0.418	0.14	0.126	0.934	0.029	0.804	0.805	0.339
Compound_898	CCCCOCCOCCOS(=O)(=O)O	0.833	0.091	0.036	0.312	0.224	0.3	0.947	0.395	0.161	0.938	0.339
Compound_899	Brc1ccc(c(c1)C(=O)N)O	0.755	0.435	0.261	0.396	0.567	0.62	0.753	0.019	0.427	0.186	0.538
Compound_900	CSc1nc(=O)n(c(=O)[nH]1)c1c(Cl)cccc1Cl	0.505	0.477	0.082	0.49	0.407	0.62	0.939	0.057	0.391	0.141	0.306
Compound_901	O=c1[nH]cccc1N(=O)=O	0.27	0.427	0.281	0.468	0.38	0.297	0.624	0.934	0.836	0.496	0.623
Compound_902	O=C(c1ccc(cc1)N(=O)=O)Nc1ccc(cc1)N(=O)=O	0.938	0.613	0.984	0.785	0.115	0.922	0.909	0.877	0.247	0.996	0.367
Compound_903	COC(C(C(OC)OC)Br)OC	0.857	0.083	0.502	0.58	0.109	0.068	0.947	0.994	0.73	0.858	0.892
Compound_904	ClCCCCOCCCCCl	0.862	0.072	0.164	0.656	0.424	0.482	0.99	0.972	0.071	1.0	0.956
Compound_905	CC(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.557	0.374	0.925	0.445	0.779	0.654	0.791	0.583	0.496	0.612	0.79
Compound_906	O=C(CCC(=O)c1ccccc1)CCC(=O)O	0.773	0.144	0.414	0.223	0.096	0.183	0.952	0.045	0.393	0.351	0.037
Compound_907	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O	0.04	0.216	0.021	0.243	0.19	0.552	0.176	0.055	0.265	0.004	0.114
Compound_908	O=C1c2cc(Br)c(cc2C(=O)c2c1cccc2)N	0.821	0.591	0.971	0.694	0.641	0.646	0.995	0.954	0.519	0.973	0.944
Compound_909	COc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.973	0.795	0.895	0.723	0.949	0.977	0.998	0.888	0.208	0.992	0.948
Compound_910	CCCCOCCN	0.124	0.116	0.026	0.399	0.009	0.005	0.004	0.017	0.377	0.869	0.215
Compound_911	CCS(=O)(=O)N(C)C	0.391	0.244	0.177	0.504	0.031	0.058	0.176	0.725	0.366	0.806	0.527
Compound_912	Cc1ccc(cc1)S(=O)(=O)N1CCOCC1	0.152	0.352	0.107	0.495	0.145	0.129	0.045	0.019	0.367	0.031	0.2
Compound_913	O=C(C(Oc1ccc(cc1)Cl)(C)C)NC(=O)NCN1CCOCC1	0.127	0.48	0.104	0.183	0.084	0.335	0.014	0.148	0.329	0.053	0.256
Compound_914	Oc1ccc2c(c1Cl)cccc2	0.958	0.694	0.93	0.627	0.925	0.429	0.988	0.973	0.838	0.999	1.005
Compound_915	OCC1OC(C2C1OP(=O)(O2)O)n1cnc2c1ncnc2N	0.722	0.584	0.05	0.426	0.216	0.463	0.006	0.072	0.445	0.031	0.508
Compound_916	O=C(c1ccc(cc1)Br)CCC(=O)O	0.797	0.131	0.496	0.268	0.208	0.614	0.99	0.088	0.422	0.026	0.069
Compound_917	COC(=O)c1cccc(c1O)OC	0.505	0.153	0.224	0.564	0.205	0.017	0.115	0.005	0.309	0.212	0.073
Compound_918	CC(=O)Oc1ccc2c(c1)ccc(c2)Br	0.848	0.61	0.898	0.682	0.61	0.611	0.994	0.761	0.564	0.995	0.914
Compound_919	CCCCCCCCCCCC(=O)Oc1ccc2c(c1)cccc2	0.885	0.704	0.653	0.703	0.778	0.257	0.967	0.936	0.354	1.0	0.859
Compound_920	CCCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)cccc2	0.885	0.704	0.653	0.703	0.759	0.428	0.986	0.936	0.354	1.0	0.859
Compound_921	OCCN1C(=O)c2c(S1(=O)=O)cccc2	0.164	0.54	0.314	0.467	0.047	0.622	0.403	0.009	0.174	0.003	0.119
Compound_922	O=N(=O)c1cc(cc(c1Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.881	0.748	0.943	0.647	0.831	0.901	0.983	0.992	0.872	0.998	0.971
Compound_923	Oc1cccc2c1C(=O)c1c2cccc1	0.933	0.812	0.986	0.88	0.747	0.873	0.925	0.993	0.768	0.889	0.96
Compound_924	Nc1cccc2c1C(=O)c1c2cccc1	0.796	0.774	0.986	0.858	0.335	0.72	0.945	0.972	0.784	0.969	0.993
Compound_925	Clc1cc(C)c2c(n1)cccc2	0.855	0.547	0.978	0.562	0.697	0.431	0.949	0.949	0.793	0.929	0.754
Compound_926	O=C(c1ccccc1)Oc1c(ccc2c1cccc2)C(=O)C	0.613	0.773	0.793	0.658	0.738	0.789	0.917	0.525	0.861	0.277	0.767
Compound_927	O=C(c1ccccc1)CC(=O)c1ccc2c(c1O)cccc2	0.816	0.7	0.732	0.614	0.92	0.989	0.987	0.901	0.689	0.119	0.837
Compound_928	CCOC(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.912	0.685	0.986	0.744	0.936	0.592	0.99	0.979	0.14	0.276	0.763
Compound_929	CCCCCCS(=O)(=O)S(=O)(=O)CCCCCC	0.694	0.123	0.241	0.529	0.135	0.149	0.985	0.995	0.433	0.998	0.393
Compound_930	CCOC(=O)c1ccccc1C(c1ccc(cc1)O)c1ccc(cc1)O	0.845	0.623	0.961	0.666	0.996	0.996	0.994	0.032	0.292	0.708	0.785
Compound_931	CCCCCCCC(=O)NCCNCCO	0.033	0.114	0.001	0.17	0.014	0.043	0.0	0.024	0.319	0.023	0.075
Compound_932	CCCCCCCCCc1cc(C)cc(c1O)CCCCCCCCC	0.78	0.321	0.243	0.586	0.271	0.961	0.307	0.913	0.978	0.992	0.712
Compound_933	CCc1cc(ccc1O)C(C)(C)C	0.621	0.102	0.764	0.643	0.5	0.954	0.132	0.593	0.829	0.982	0.381
Compound_934	ClC(C(c1cccs1)c1cccs1)(Cl)Cl	0.754	0.664	0.739	0.544	0.525	0.919	0.995	0.73	0.291	0.995	0.913
Compound_935	CC(=O)OC(c1ccccc1N(=O)=O)OC(=O)C	0.748	0.311	0.654	0.595	0.177	0.51	0.991	0.985	0.505	0.921	0.821
Compound_936	ClCCCN1c2cc(C#N)ccc2Sc2c1cccc2	0.287	0.443	0.86	0.699	0.935	0.335	0.938	0.564	0.255	0.389	0.96
Compound_937	O=Cc1ccc(c(c1)OCc1ccccc1)OC	0.545	0.503	0.396	0.61	0.446	0.569	0.884	0.036	0.525	0.604	0.871
Compound_938	NCCCC(OCC)OCC	0.143	0.074	0.091	0.371	0.022	0.059	0.003	0.002	0.094	0.242	0.106
Compound_939	Oc1ccc(c(c1C)O)C	0.741	0.198	0.597	0.632	0.427	0.684	0.057	0.96	0.893	0.779	0.238
Compound_940	COCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCOC	0.527	0.698	0.94	0.606	0.478	0.079	0.358	0.15	0.461	0.01	0.622
Compound_941	COCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCO	0.477	0.628	0.873	0.533	0.451	0.095	0.087	0.371	0.346	0.036	0.647
Compound_942	COCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.622	0.726	0.973	0.603	0.849	0.727	0.68	0.472	0.455	0.045	0.684
Compound_943	N#CCCN(c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C)CC	0.688	0.607	0.928	0.556	0.513	0.676	0.215	0.98	0.442	0.105	0.376
Compound_944	OCCN(c1ccc(cc1)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C)CCO	0.696	0.525	0.978	0.461	0.47	0.679	0.169	0.553	0.404	0.133	0.245
Compound_945	OCCNc1ccc(cc1C)N=Nc1ccc(cc1)N(=O)=O	0.911	0.553	0.986	0.544	0.212	0.884	0.015	0.421	0.361	0.028	0.66
Compound_946	O=C1CC(C)(C)CC(=O)C1N=Nc1ccc(cc1N(=O)=O)Cl	0.944	0.626	0.95	0.798	0.576	0.38	0.566	0.96	0.489	0.863	0.919
Compound_947	OCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCO	0.922	0.469	0.819	0.652	0.719	0.754	0.508	0.8	0.485	0.763	0.725
Compound_948	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CCOC(=O)C	0.862	0.488	0.673	0.665	0.578	0.594	0.489	0.828	0.432	0.18	0.606
Compound_949	N#CCCN(c1ccc(cc1)N=Nc1sc2c(n1)ccc(c2)S(=O)(=O)C)CCOC(=O)C	0.739	0.662	0.859	0.619	0.533	0.67	0.8	0.967	0.442	0.293	0.41
Compound_950	Cc1cc(NCCN2C(=O)c3c(C2=O)cccc3)ccc1N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C	0.555	0.584	0.972	0.434	0.572	0.665	0.987	0.93	0.426	0.019	0.103
Compound_951	OCCc1ccc(cc1)CCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.523	0.736	1.001	0.636	0.968	0.917	0.988	0.926	0.544	0.152	0.918
Compound_952	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(c(c1)Cl)N(=O)=O)CCN1C(=O)CCC1=O	0.601	0.649	0.395	0.534	0.588	0.624	0.949	0.941	0.584	0.904	0.433
Compound_953	CCNc1cc(NC(=O)C)c(cc1C)N=Nc1nnc(s1)SCC	0.533	0.588	0.892	0.563	0.5	0.643	0.04	0.03	0.423	0.595	0.356
Compound_954	S=C(Nc1ccccc1)NC(=[NH2+])NN=C(C)C	0.575	0.288	0.963	0.382	0.248	0.654	0.035	0.371	0.736	0.407	0.385
Compound_955	N#CC(=C/C=C/N(c1cccc(c1)C)C(=O)C)C#N	0.505	0.479	0.953	0.71	0.132	0.045	0.046	0.983	0.678	0.928	0.784
Compound_956	Cc1sc2c(n1)c1CCC=Cc1cc2	0.643	0.672	0.965	0.63	0.532	0.814	0.957	0.893	0.932	0.933	0.58
Compound_957	CC(CCNN(c1ccccn1)C)C	0.139	0.436	0.841	0.466	0.058	0.484	0.001	0.046	0.359	0.009	0.06
Compound_958	CCOC(=Nc1ccc(cc1)N(=O)=O)CC(=O)OCC	0.755	0.437	0.731	0.673	0.345	0.61	0.975	0.803	0.187	0.952	0.254
Compound_959	Clc1c(N)cc(c(c1Cl)Cl)Cl	0.876	0.218	0.997	0.57	0.082	0.617	0.997	0.979	0.859	0.992	0.399
Compound_960	COC(=O)c1cc(ccc1OC)S(=O)(=O)C	0.265	0.4	0.857	0.554	0.062	0.232	0.093	0.003	0.399	0.47	0.199
Compound_961	C1CCN(CO1)CN1CCCOC1	0.115	0.262	0.08	0.138	0.042	0.07	0.004	0.424	0.493	0.371	0.132
Compound_962	CCNc1cc(Cl)c(cc1NC(=O)C)Cl	0.806	0.431	0.928	0.422	0.178	0.474	0.05	0.408	0.646	0.769	0.343
Compound_963	CCN(c1ccc(c(c1)C)N=O)CCS(=O)(=O)NC	0.176	0.439	0.423	0.43	0.058	0.53	0.042	0.852	0.379	0.159	0.485
Compound_964	CC(/C=N/NC(=O)c1ccccc1)C	0.684	0.211	0.876	0.411	0.021	0.323	0.019	0.054	0.413	0.488	0.16
Compound_965	CCN(C(=O)N)CC	0.06	0.082	0.02	0.218	0.007	0.007	0.003	0.022	0.282	0.261	0.095
Compound_966	O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1ccc2c(c1)cccc2	0.314	0.677	0.131	0.508	0.682	0.506	0.332	0.352	0.555	0.364	0.245
Compound_967	COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC	0.888	0.07	0.925	0.512	0.042	0.077	0.992	0.006	0.837	0.337	0.363
Compound_968	CC(C(=O)OCC(COC(=O)C(C)C)(C)C)C	0.782	0.015	0.287	0.623	0.107	0.036	0.959	0.309	0.167	0.423	0.777
Compound_969	CCCC(=O)SCCN(C)C	0.104	0.147	0.005	0.175	0.146	0.025	0.062	0.048	0.093	0.726	0.658
Compound_970	Clc1ccc(c(c1)C(=O)O)N	0.332	0.407	0.432	0.301	0.396	0.265	0.988	0.053	0.582	0.217	0.803
Compound_971	NC(=N)Sc1nc2ccccc2nc1SC(=N)N	0.26	0.639	0.418	0.535	0.507	0.611	0.09	0.509	0.482	0.634	0.684
Compound_972	Oc1c2CCCN3c2c(cc1C(c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O)c1cc2CCCN4c2c(c1O)CCC4)CCC3	0.605	0.486	0.105	0.399	0.804	0.654	0.574	0.562	0.436	0.27	0.587
Compound_973	c1ccc(cc1)NC1=NN(CN1c1ccccc1)c1ccccc1	0.523	0.604	0.647	0.421	0.731	0.954	0.431	0.135	0.437	0.025	0.359
Compound_974	CCc1cccc(c1O)C(C)(C)C	0.397	0.102	0.329	0.619	0.238	0.613	0.056	0.836	0.837	0.982	0.381
Compound_975	CC(=O)Oc1ccccc1OC(=O)C	0.689	0.125	0.696	0.563	0.334	0.011	0.841	0.29	0.631	0.421	0.178
Compound_976	CC(C(=O)OC(C1CCCCC1)(C)C)C	0.916	0.11	0.039	0.467	0.15	0.014	0.902	0.796	0.252	0.992	0.358
Compound_977	Oc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.867	0.437	0.938	0.57	0.877	0.647	0.552	0.931	0.527	0.908	0.306
Compound_978	CCOC(=O)C(CCC(=O)OCC)CCC(=O)OCC	0.738	0.014	0.399	0.65	0.063	0.02	0.976	0.535	0.23	0.996	0.932
Compound_979	O=N(=O)c1cc(O)c(cc1Cl)N	0.912	0.113	0.949	0.58	0.358	0.098	0.982	0.996	0.755	0.847	0.95
Compound_980	Oc1ccc(cc1)Nc1ccc(cc1)N(C)C	0.857	0.596	0.958	0.599	0.73	0.751	0.289	0.944	0.974	0.838	0.894
Compound_981	CCn1c2ccc(cc2c2c1cccc2)Nc1ccc(cc1)O	0.873	0.731	0.919	0.645	0.927	0.945	0.984	0.878	0.546	0.971	0.977
Compound_982	CC(=O)Nc1cc(cc(c1O)N)N(=O)=O	0.317	0.193	0.634	0.337	0.338	0.367	0.223	0.593	0.551	0.559	0.5
Compound_983	COCCCNC(=O)c1cc(N)c2c(c1N(=O)=O)C(=O)c1c(C2=O)cccc1	0.652	0.716	0.251	0.448	0.059	0.529	0.866	0.898	0.487	0.011	0.272
Compound_984	CC1(C)C(=Nc2c1cccc2)C=NNc1ccc2c(c1)cccc2	0.532	0.693	0.984	0.638	0.839	0.755	0.988	0.956	0.57	0.358	0.745
Compound_985	c1ccc(cc1)n1cccc1	0.71	0.494	0.453	0.486	0.226	0.606	0.768	0.306	0.979	0.901	0.781
Compound_986	O=Cc1cc(Cl)ccc1O	0.719	0.211	0.607	0.724	0.29	0.303	0.412	0.868	0.748	0.978	0.828
Compound_987	S=C(c1ccccc1)Nc1ccccc1	0.868	0.675	0.634	0.456	0.113	0.956	0.997	0.418	0.973	1.0	0.907
Compound_988	CC[C@H](c1ccc(cc1)N1Cc2c(C1=O)cccc2)C(=O)O	0.491	0.779	0.081	0.431	0.329	0.91	0.911	0.042	0.813	0.156	0.097
Compound_989	O=Cc1cc(ccc1Cl)N(=O)=O	0.987	0.2	0.504	0.731	0.455	0.516	0.999	0.967	0.541	0.998	0.872
Compound_990	O=Cc1c(Cl)cccc1N(=O)=O	0.96	0.193	0.395	0.696	0.566	0.403	0.997	0.994	0.624	0.998	0.908
Compound_991	O=Cc1cc(Cl)ccc1Cl	0.851	0.088	0.537	0.697	0.411	0.448	0.999	0.604	0.807	0.999	0.791
Compound_992	CCN(c1cccc2c1cccc2)C(=O)c1ccc(cc1)N	0.63	0.716	0.502	0.577	0.323	0.934	0.983	0.937	0.692	0.733	0.853
Compound_993	Oc1ccc2c(c1)c(ccc2)NC(=O)c1ccccc1	0.928	0.803	0.97	0.771	0.953	0.986	0.95	0.943	0.722	0.887	0.921
Compound_994	CC(=O)Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O	0.455	0.374	0.925	0.445	0.808	0.661	0.745	0.583	0.496	0.612	0.79
Compound_995	CCCCc1ccc(cc1)c1cnc(nc1)c1ccc(cc1)C#N	0.549	0.584	0.655	0.737	0.689	0.584	0.19	0.72	0.69	0.09	0.723
Compound_996	Nc1cc(N(=O)=O)c(c(c1)S(=O)(=O)O)O	0.558	0.265	0.952	0.382	0.615	0.648	0.334	0.921	0.5	0.012	0.463
Compound_997	CCOc1ccc(cc1)Nc1cccc2c1cccc2	0.868	0.832	0.978	0.723	0.958	0.961	0.948	0.907	0.609	0.994	0.984
Compound_998	Nc1ccc(c(c1)S(=O)(=O)O)NC(=O)C(=O)O	0.57	0.23	0.912	0.287	0.541	0.579	0.041	0.059	0.113	0.004	0.179
Compound_999	OC(=O)c1ccc2c3c1cccc3c1c3c2cccc3c(cc1)C(=O)O	0.676	0.452	0.746	0.426	0.963	0.946	0.944	0.631	0.472	0.18	0.926
Compound_1000	Cc1oc(c(c1)C(=O)O)C	0.126	0.146	0.49	0.327	0.032	0.083	0.151	0.059	0.759	0.184	0.269