Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	O=C1OC(=O)c2c3c1ccc(c3ccc2)S(=O)(=O)O	0.705	0.464	0.855	0.376	0.698	0.618	0.857	0.432	0.437	0.264	0.266
Compound_2	NCc1cccc2c1ccc(c2S(=O)(=O)O)N	0.519	0.39	0.828	0.325	0.627	0.61	0.244	0.484	0.371	0.017	0.288
Compound_3	ClCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)C	0.986	0.518	0.996	0.653	0.812	0.727	0.983	0.987	0.716	0.776	0.85
Compound_4	CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC(C2)O)C	0.951	0.94	0.061	0.736	0.896	0.959	0.006	0.965	0.314	1.0	0.919
Compound_5	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.862	0.958	0.019	0.614	0.905	0.875	0.086	0.749	0.076	0.988	0.358
Compound_6	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](C)C(=O)C2	0.885	0.802	0.018	0.67	0.892	0.83	0.051	0.906	0.159	0.996	0.81
Compound_7	COc1ccccc1CC(=O)C	0.361	0.18	0.817	0.622	0.042	0.111	0.958	0.099	0.644	0.459	0.442
Compound_8	CCOC(=O)CC(=O)c1cccc(c1)N(=O)=O	0.939	0.363	0.8	0.653	0.269	0.37	0.999	0.678	0.464	0.917	0.667
Compound_9	[O-]C(=O)CCCc1ccc(cc1N(=O)=O)N(=O)=O	0.805	0.28	0.348	0.375	0.305	0.109	0.964	0.682	0.562	0.653	0.723
Compound_10	BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)N(=O)=O	0.747	0.527	0.991	0.681	0.698	0.689	0.985	0.977	0.517	0.996	0.396
Compound_11	Nc1cccc2c1c(=O)[nH][nH]c2=O	0.199	0.584	0.978	0.582	0.234	0.734	0.892	0.817	0.799	0.012	0.5
Compound_12	CCCCCCCCCCCCCCCCOC(=O)CCl	0.964	0.026	0.182	0.797	0.396	0.115	1.0	0.985	0.931	1.0	0.976
Compound_13	O=Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.9	0.103	0.329	0.619	0.653	0.785	0.921	0.995	0.49	0.914	0.919
Compound_14	COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC	0.88	0.897	0.881	0.806	0.874	0.722	0.978	0.94	0.869	0.277	0.994
Compound_15	OCCNC1=CC(=O)C(=CC1=O)Nc1ccc(cc1OC)N	0.28	0.604	0.806	0.501	0.296	0.19	0.016	0.409	0.231	0.119	0.69
Compound_16	COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(O)c1c(c2)OCO1	0.655	0.738	0.845	0.211	0.527	0.567	0.376	0.03	0.279	0.04	0.868
Compound_17	CCCCCC=CCC=CCCCCCCCC(=O)OCCS	0.881	0.136	0.112	0.702	0.477	0.478	0.999	0.898	0.442	1.0	0.865
Compound_18	COC(=O)c1cccc(c1O)Cl	0.653	0.178	0.056	0.507	0.685	0.142	0.119	0.05	0.501	0.64	0.245
Compound_19	ClCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.105	0.246	0.32	0.622	0.115	0.119	0.149	0.393	0.372	0.522	0.075
Compound_20	Nc1c2cccc3c2c(cc1S(=O)(=O)O)c(=O)[nH]c3=O	0.414	0.609	0.836	0.332	0.77	0.627	0.88	0.326	0.452	0.005	0.434
Compound_21	CCN1C(=O)CC(=O)N(C1=S)CC	0.157	0.318	0.134	0.436	0.015	0.34	0.011	0.038	0.432	0.94	0.305
Compound_22	Brc1cc(Br)cc(c1OCOc1c(Br)cc(cc1Br)Br)Br	0.959	0.568	0.854	0.692	0.671	0.669	0.999	0.829	0.374	0.99	0.926
Compound_23	CC(=O)c1ccc(cc1)OC(C(=O)O)(C)C	0.225	0.133	0.322	0.316	0.179	0.329	0.788	0.016	0.253	0.013	0.146
Compound_24	CCOC(=O)C(Oc1ccc(cc1)C=C)(C)C	0.257	0.241	0.256	0.662	0.149	0.139	0.26	0.563	0.182	0.855	0.128
Compound_25	CCOC(=O)C(c1ccccc1)(c1ccccc1)O	0.207	0.563	0.637	0.586	0.381	0.301	0.478	0.045	0.226	0.104	0.794
Compound_26	CCC(C1=CC(=NNc2ccccc2N(=O)=O)C(=O)C(=C1)C(CC)(C)C)(C)C	0.81	0.607	0.878	0.644	0.698	0.415	0.451	0.999	0.46	0.538	0.935
Compound_27	Clc1ccc(c(c1)N(=O)=O)NN=C1C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C	0.842	0.607	0.948	0.722	0.734	0.548	0.672	0.997	0.538	0.934	0.93
Compound_28	OC1CC(C)(C)N(C(C1)(C)C)Cc1ccccc1	0.159	0.504	0.091	0.258	0.002	0.246	0.0	0.191	0.271	0.196	0.191
Compound_29	ClNC1CCCCC1	0.119	0.244	0.177	0.559	0.024	0.139	0.004	0.967	0.526	0.967	0.47
Compound_30	N#CCSc1ccccc1	0.864	0.356	0.73	0.687	0.41	0.411	0.999	0.938	0.747	0.95	0.918
Compound_31	CCOc1ccc(c(c1)Cl)OCC	0.792	0.204	0.843	0.713	0.594	0.528	0.897	0.761	0.452	0.99	0.745
Compound_32	CCOc1cc(OCC)c(cc1C(=O)c1ccccc1)OCC	0.441	0.667	0.804	0.637	0.875	0.84	0.831	0.741	0.539	0.868	0.924
Compound_33	NC1=CC(=O)CCC1	0.119	0.259	0.135	0.607	0.069	0.152	0.275	0.167	0.42	0.205	0.266
Compound_34	CC(=O)Nc1ccncc1	0.055	0.279	0.29	0.479	0.023	0.059	0.004	0.011	0.789	0.396	0.1
Compound_35	O=C(c1ccccc1)Nc1ccncc1	0.461	0.793	0.902	0.727	0.046	0.527	0.001	0.009	0.77	0.839	0.603
Compound_36	OC(=O)C(Oc1ccc(cc1)C1CC1(Cl)Cl)(C)C	0.271	0.289	0.152	0.389	0.679	0.328	0.705	0.051	0.241	0.482	0.094
Compound_37	CCOP(=S)(Oc1cc(C)nc(n1)N(C)C)OCC	0.553	0.61	0.978	0.552	0.43	0.258	0.011	0.266	0.082	0.95	0.42
Compound_38	OCCS(=O)(=O)c1ccc2c(c1)ccc(c2)N	0.489	0.418	0.589	0.553	0.53	0.713	0.909	0.319	0.377	0.01	0.224
Compound_39	OC(=O)CCCCC(=O)OC(C)C	0.364	0.027	0.077	0.167	0.086	0.038	0.301	0.171	0.358	0.064	0.163
Compound_40	Clc1cccc(c1)Nc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N	0.731	0.561	0.953	0.673	0.671	0.652	1.0	0.991	0.448	0.959	0.991
Compound_41	Oc1ccc2c(c1)ccc(c2)C(=O)c1ccccc1	0.945	0.782	0.878	0.766	0.973	1.0	0.983	0.975	0.658	0.886	0.928
Compound_42	CN(CCN1c2ccccc2Sc2c1cccc2)C	0.082	0.625	0.028	0.091	0.909	0.085	0.021	0.031	0.05	0.003	0.313
Compound_43	C[C@@H]1CCCC[C@H]1C(=O)C	0.979	0.112	0.284	0.496	0.061	0.013	0.801	0.151	0.468	0.997	0.409
Compound_44	CCOC(=O)COc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.622	0.724	0.996	0.766	0.947	0.822	0.991	0.976	0.421	0.375	0.952
Compound_45	COC(=O)COc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.635	0.782	0.992	0.745	0.947	0.822	0.991	0.965	0.447	0.266	0.927
Compound_46	OCCCCc1ccc(cc1)OC	0.558	0.154	0.246	0.602	0.332	0.719	0.721	0.383	0.128	0.047	0.059
Compound_47	CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)CC(=O)OC	0.845	0.301	0.621	0.673	0.626	0.914	0.998	0.969	0.531	0.652	0.882
Compound_48	CCc1ccc2c(c1)cc1c(c2)cccc1	0.867	0.56	0.822	0.677	0.614	0.678	0.997	0.95	0.923	0.999	0.939
Compound_49	COc1ccc(cc1OC)C(=O)c1nccc2c1cc(OC)c(c2)OC	0.109	0.773	0.925	0.561	0.319	0.775	0.048	0.207	0.542	0.074	0.971
Compound_50	COc1ccc(cc1NCc1ccccc1)NC(=O)C	0.356	0.682	0.968	0.618	0.218	0.426	0.013	0.026	0.795	0.028	0.224
Compound_51	O=CC(CCC=C(C)C)(C)C	0.863	0.04	0.527	0.646	0.131	0.106	0.927	0.995	0.704	0.995	0.931
Compound_52	OC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1	0.41	0.651	0.178	0.247	0.537	0.67	0.064	0.164	0.056	0.032	0.171
Compound_53	Brc1ccc2c(c1)OCCO2	0.505	0.485	0.864	0.667	0.674	0.546	0.97	0.722	0.522	0.964	0.945
Compound_54	O=N(=O)c1cc2C(=O)OCNc2c2c1C(=O)c1ccccc1C2=O	0.64	0.679	0.99	0.696	0.184	0.506	0.874	0.848	0.465	0.166	0.656
Compound_55	O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)C)C)C)CCC(=O)O	0.208	0.201	0.381	0.398	0.241	0.36	0.001	0.437	0.382	0.238	0.121
Compound_56	NCCNCCNCCNCCN1C(=O)CCC1=O	0.014	0.243	0.012	0.315	0.06	0.026	0.0	0.02	0.07	0.003	0.427
Compound_57	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC	0.584	0.819	0.063	0.348	0.083	0.779	0.032	0.272	0.904	0.082	0.587
Compound_58	OCc1ccc(cc1Cl)N(=O)=O	0.791	0.151	0.463	0.658	0.636	0.208	0.995	0.583	0.652	0.363	0.852
Compound_59	OCN(C(=O)OCC(C)C)CO	0.321	0.116	0.02	0.594	0.02	0.053	0.182	0.064	0.338	0.036	0.338
Compound_60	O=C(c1ccccc1)NNC1CCN(CC1)Cc1ccccc1	0.225	0.481	0.201	0.123	0.054	0.88	0.024	0.002	0.629	0.162	0.283
Compound_61	ClC(=CC1C(C1(C)C)C(=O)Cl)Cl	0.898	0.413	0.306	0.682	0.583	0.207	0.992	0.994	0.305	0.999	0.915
Compound_62	CCCCCCCCCCCCc1ccccc1S(=O)(=O)OC	0.74	0.316	0.443	0.591	0.382	0.486	0.994	0.954	0.406	0.975	0.139
Compound_63	Brc1c2ccccc2c(c2c1cccc2)Br	0.997	0.567	0.973	0.648	0.541	0.654	0.999	0.956	0.949	1.0	0.918
Compound_64	COc1cc(C)cc(c1)C(C)(C)C	0.532	0.073	0.849	0.635	0.113	0.112	0.33	0.031	0.844	0.957	0.311
Compound_65	OCCOCCOCCOC(=O)C	0.669	0.068	0.061	0.594	0.172	0.128	0.215	0.201	0.541	0.762	0.332
Compound_66	CCCCCCCCCC(SC1=C(SC(CCCCCCCCC)(C)C)C(=O)C(=C(C1=O)SC(CCCCCCCCC)(C)C)SC(CCCCCCCCC)(C)C)(C)C	0.855	0.4	0.053	0.561	0.735	0.751	0.989	0.507	0.871	1.0	0.923
Compound_67	NC(=O)CS(=O)(=O)c1ccc(cc1)C	0.174	0.191	0.067	0.212	0.197	0.085	0.181	0.001	0.387	0.016	0.054
Compound_68	CC(Cc1cccc(c1O)CC(C)C)C	0.39	0.165	0.2	0.584	0.172	0.433	0.074	0.523	0.541	0.987	0.16
Compound_69	O1CCN(CC1)CCCNc1cccc2c1cccc2	0.194	0.512	0.83	0.125	0.194	0.234	0.033	0.379	0.471	0.266	0.332
Compound_70	CCCCCCCCCCOC(=O)CCCCC	0.875	0.003	0.251	0.736	0.105	0.092	0.999	0.649	0.398	0.998	0.912
Compound_71	CCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.905	0.691	0.572	0.799	0.898	0.772	0.955	0.958	0.548	0.769	0.954
Compound_72	CCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.964	0.63	0.572	0.799	0.898	0.772	0.955	0.958	0.625	0.95	0.975
Compound_73	CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.971	0.63	0.572	0.799	0.898	0.772	0.955	0.958	0.644	0.95	0.975
Compound_74	CC(=O)Nc1cc(C)c(c2c1cccc2)O	0.471	0.83	0.559	0.521	0.557	0.692	0.857	0.806	0.766	0.792	0.802
Compound_75	CCCCNc1c2C(=O)c3ccccc3C(=O)c2c(c(c1C#N)C#N)N	0.492	0.63	0.937	0.61	0.739	0.237	0.9	0.577	0.689	0.02	0.762
Compound_76	CCNc1c2C(=O)c3ccccc3C(=O)c2c(c(c1C#N)C#N)N	0.488	0.647	0.947	0.651	0.709	0.23	0.941	0.422	0.769	0.114	0.968
Compound_77	C=CCc1cc(OC)c2c(c1OC)OCO2	0.613	0.321	0.941	0.596	0.442	0.205	0.889	0.97	0.344	0.914	0.749
Compound_78	C=COC(=O)CCCCC(=O)O	0.372	0.168	0.103	0.18	0.233	0.119	0.945	0.48	0.266	0.324	0.44
Compound_79	O=C(c1cc(Br)ccc1O)C(=O)c1cc(Br)ccc1O	0.639	0.605	0.847	0.709	0.598	0.658	0.95	0.502	0.365	0.858	0.988
Compound_80	OC(=O)CCCCCCC1=CCCC1=O	0.959	0.359	0.219	0.214	0.483	0.049	0.937	0.197	0.068	0.694	0.236
Compound_81	OCCS(=O)(=O)c1ccc(c(c1)N(=O)=O)OC	0.597	0.385	0.294	0.57	0.415	0.636	0.553	0.095	0.396	0.039	0.477
Compound_82	Oc1ccc(c(c1)C(=O)N)O	0.553	0.37	0.309	0.382	0.1	0.277	0.443	0.021	0.469	0.005	0.194
Compound_83	Nc1ccccc1OCCOc1ccccc1N	0.222	0.635	0.992	0.61	0.493	0.385	0.971	0.959	0.766	0.706	0.903
Compound_84	CCCc1cncs1	0.47	0.472	0.298	0.55	0.066	0.569	0.529	0.027	0.895	0.807	0.707
Compound_85	O=C(OC(C)(C)C)N[C@@H](C(=O)[O-])Cc1c[nH]c2c1cccc2	0.333	0.52	0.484	0.249	0.307	0.619	0.757	0.793	0.21	0.186	0.714
Compound_86	OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@@H]([C@@H]1O)O)O	0.571	0.298	0.162	0.376	0.916	0.101	0.29	0.526	0.651	0.111	0.829
Compound_87	O=C1C=Cc2c(C1=O)cccc2	0.843	0.469	0.922	0.625	0.057	0.423	0.529	0.621	0.496	0.917	0.981
Compound_88	OC[C@H]([C@H]([C@@H]([C@@H](NC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl)C=O)O)O)O	0.322	0.614	0.65	0.513	0.696	0.702	0.232	0.064	0.273	0.188	0.663
Compound_89	COC(=O)Cc1ccc(cc1)Cl	0.259	0.187	0.448	0.579	0.26	0.119	0.998	0.362	0.48	0.583	0.149
Compound_90	Nc1ncc(s1)CC(=O)O	0.108	0.442	0.17	0.332	0.06	0.299	0.01	0.004	0.336	0.001	0.17
Compound_91	C#CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1	0.854	0.71	0.691	0.709	0.646	0.846	0.893	0.345	0.784	0.497	0.89
Compound_92	OCCS(=O)(=O)c1ccc(cc1)N	0.249	0.198	0.317	0.453	0.266	0.389	0.449	0.02	0.315	0.0	0.146
Compound_93	CCCCOC(=O)CCCCCCC1=CCCC1=O	0.984	0.464	0.66	0.764	0.483	0.072	0.996	0.934	0.539	0.999	0.902
Compound_94	Cc1cc(C)c(c(c1)C1CCCC1)O	0.685	0.235	0.272	0.593	0.269	0.875	0.017	0.736	0.737	0.813	0.253
Compound_95	Cc1cc(Br)cc(c1)N(=O)=O	0.975	0.108	0.936	0.76	0.577	0.65	0.999	0.977	0.734	0.998	0.778
Compound_96	COc1ccc(cc1)C(=NCc1ccccc1)c1ccc(cc1)OC	0.715	0.665	0.726	0.639	0.846	0.996	0.067	0.095	0.863	0.29	0.39
Compound_97	CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)Cl	0.863	0.348	0.392	0.682	0.482	0.176	0.971	0.98	0.706	0.998	0.471
Compound_98	CCCCCCCCCCC(OC)OC	0.958	0.041	0.286	0.546	0.055	0.078	0.997	0.978	0.817	0.996	0.881
Compound_99	O=C(C(=C)C)OCCC(C(F)(F)F)(F)F	0.979	0.076	0.374	0.739	0.813	0.091	0.998	0.969	0.556	0.99	0.953
Compound_100	COc1c(OC)cc2c(c1O)oc(=O)cc2	0.346	0.612	0.772	0.617	0.84	0.039	0.129	0.381	0.909	0.076	0.638
Compound_101	OC(=O)C1(N)CCCC1	0.014	0.258	0.027	0.225	0.009	0.02	0.044	0.001	0.137	0.0	0.147
Compound_102	COc1ccc(cc1C(=O)Cl)S(=O)(=O)N	0.263	0.343	0.059	0.231	0.076	0.507	0.069	0.054	0.24	0.139	0.349
Compound_103	CC(=O)Nc1ccccc1CCNC(=O)c1ccc2c(c1O)cccc2	0.383	0.686	0.691	0.491	0.753	0.973	0.958	0.795	0.715	0.024	0.061
Compound_104	OC(=O)c1ccc2c(n1)cccc2N(=O)=O	0.712	0.613	0.85	0.502	0.794	0.517	0.23	0.942	0.678	0.973	0.833
Compound_105	Cc1ccc(c(c1)C(=O)O)I	0.388	0.115	0.323	0.359	0.175	0.145	0.823	0.088	0.459	0.784	0.148
Compound_106	COCCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1C#N)N(=O)=O)CCOC	0.88	0.625	0.96	0.562	0.603	0.55	0.367	0.696	0.652	0.698	0.539
Compound_107	Cc1ncsc1CC(=O)O	0.294	0.442	0.21	0.183	0.054	0.437	0.652	0.007	0.377	0.002	0.252
Compound_108	CC(=C)c1ccccc1N	0.845	0.444	0.874	0.446	0.108	0.164	0.991	0.963	0.907	0.95	0.855
Compound_109	Nc1ccc2c(c1)Cc1c2ccc(c1)[NH3+]	0.744	0.771	0.97	0.739	0.475	0.888	0.982	0.98	0.896	0.995	0.992
Compound_110	Cn1cccc1c1ccccn1	0.481	0.563	0.517	0.509	0.121	0.557	0.196	0.322	0.945	0.069	0.419
Compound_111	COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N(=O)=O)N	0.719	0.808	0.983	0.818	0.864	0.761	0.997	0.993	0.483	0.968	0.957
Compound_112	Cc1nc2ccccc2c(=O)o1	0.399	0.73	0.971	0.57	0.138	0.193	0.976	0.859	0.703	0.346	0.539
Compound_113	ClCc1cc(C=O)ccc1OC	0.646	0.237	0.78	0.695	0.384	0.933	0.33	0.342	0.975	0.924	0.89
Compound_114	Oc1cc(cc(c1)O)S(=O)c1cc(O)cc(c1)O	0.786	0.57	0.847	0.714	0.685	0.663	0.638	0.919	0.901	0.952	0.547
Compound_115	Nc1c(ccc2c1C(=O)c1ccccc1C2=O)c1nnc(o1)c1ccc2c(c1N)C(=O)c1c(C2=O)cccc1	0.38	0.687	0.961	0.865	0.731	0.652	0.99	0.919	0.53	0.294	0.936
Compound_116	CC1=CCC(=O)CC1	0.936	0.256	0.698	0.569	0.042	0.008	0.699	0.846	0.702	1.0	0.718
Compound_117	CCCCCCCCCCCCOCCOCCOCCOP(=O)(O)O	0.926	0.095	0.026	0.418	0.23	0.242	0.991	0.029	0.829	0.805	0.339
Compound_118	OCCCCCCl	0.847	0.197	0.115	0.637	0.163	0.176	0.98	0.454	0.055	0.95	0.828
Compound_119	CNCC(=O)OCC	0.06	0.109	0.088	0.418	0.053	-0.0	0.001	0.002	0.213	0.026	0.219
Compound_120	COc1cccnc1Cl	0.432	0.239	0.835	0.654	0.069	0.142	0.022	0.234	0.749	0.974	0.764
Compound_121	CNC(=O)OCCOC(=O)C=C	0.808	0.168	0.315	0.518	0.536	0.414	0.166	0.992	0.682	0.531	0.565
Compound_122	CCCCCCCCCCCCCCCCCC(=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_123	Brc1ccc2c(c1)c(=O)c1c([nH]2)c2C(=O)c3ccccc3C(=O)c2cc1	0.671	0.603	0.974	0.56	0.647	0.652	0.996	0.79	0.555	0.465	0.924
Compound_124	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(c(c1)C)N=Nc1ccc(cc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.848	0.369	0.992	0.571	0.797	0.654	0.117	0.974	0.403	0.144	0.391
Compound_125	OCCOCCOC(=O)CCl	0.782	0.105	0.063	0.631	0.202	0.056	0.699	0.268	0.67	0.909	0.759
Compound_126	O=C1c2ccccc2C(=O)c2c1c(N)c(cc2N)S(=O)(=O)c1ccccc1	0.551	0.417	0.912	0.737	0.597	0.559	0.964	0.712	0.563	0.094	0.391
Compound_127	Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl	0.962	0.364	0.752	0.693	0.236	0.189	0.998	0.987	0.714	0.999	0.893
Compound_128	S=C=Nc1ccccn1	0.505	0.417	0.779	0.561	0.021	0.263	0.201	0.657	0.896	0.793	0.56
Compound_129	CC(CCCCCOC(=O)c1cc(O)c(c(c1)O)O)C	0.943	0.387	0.985	0.602	0.935	0.211	0.556	0.837	0.358	0.961	0.636
Compound_130	CN(CCC(=O)NCN(C)C)C	0.043	0.11	0.001	0.15	0.02	0.008	0.0	0.017	0.231	0.01	0.155
Compound_131	Nc1c(ccc2c1C(=O)c1ccccc1C2=O)c1nnc(o1)c1ccc(cc1)c1nnc(o1)c1ccc2c(c1N)C(=O)c1c(C2=O)cccc1	0.381	0.697	0.961	0.865	0.76	0.654	0.99	0.929	0.532	0.337	0.922
Compound_132	N#CCC(=O)OC1CCCCC1	0.877	0.226	0.067	0.532	0.323	0.153	0.96	0.899	0.523	0.493	0.645
Compound_133	N/N=C/c1ccc(cc1)C	0.743	0.259	0.867	0.528	0.037	0.156	0.167	0.364	0.67	0.736	0.22
Compound_134	CCOc1ccc(cc1N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)O)C	0.697	0.555	0.974	0.473	0.749	0.682	0.589	0.744	0.457	0.356	0.261
Compound_135	O=C(c1ccccc1C(=O)O)c1ccc(c(c1)S(=O)(=O)N)Cl	0.097	0.339	0.021	0.225	0.555	0.657	0.032	0.025	0.383	0.269	0.363
Compound_136	CCCCc1ccc(cc1)c1ccc(cc1)C#N	0.912	0.548	0.423	0.702	0.766	0.191	0.988	0.79	0.687	0.878	0.916
Compound_137	CCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.977	0.454	0.423	0.715	0.766	0.191	0.988	0.814	0.713	0.983	0.944
Compound_138	CCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.977	0.454	0.423	0.715	0.766	0.191	0.988	0.814	0.713	0.983	0.944
Compound_139	CCCOc1ccc(cc1)c1ccc(cc1)C#N	0.834	0.694	0.772	0.811	0.873	0.712	0.972	0.901	0.593	0.313	0.92
Compound_140	CCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.846	0.731	0.572	0.799	0.898	0.772	0.955	0.933	0.579	0.308	0.923
Compound_141	CCCCOC(=O)COc1ccc(cc1)Cl	0.204	0.13	0.731	0.727	0.105	0.073	0.486	0.923	0.518	0.998	0.443
Compound_142	CC1=C(C)C(=O)C(=C(C1=O)C)C	0.896	0.38	0.682	0.52	0.071	0.047	0.706	0.923	0.901	0.998	0.94
Compound_143	CCCCc1ccc(c2c1cccc2)C	0.694	0.546	0.526	0.591	0.144	0.136	0.914	0.919	0.956	0.997	0.869
Compound_144	CO/C=C/C=C(C#N)C#N	0.925	0.356	0.851	0.653	0.308	0.036	0.964	0.963	0.777	0.932	0.972
Compound_145	Cc1[nH]nc(c1N)C	0.34	0.298	0.864	0.413	0.5	0.569	0.803	0.599	0.777	0.339	0.68
Compound_146	OC(=O)c1cc(N(=O)=O)c(c(c1Cl)N(=O)=O)Cl	0.881	0.336	0.651	0.5	0.563	0.379	0.878	0.987	0.415	0.984	0.837
Compound_147	Brc1cc2c(cc1NC(=O)c1ccc3c(c1N)C(=O)c1c(C3=O)cccc1)C(=O)c1c(C2=O)cccc1	0.77	0.622	0.948	0.722	0.672	0.651	0.996	0.88	0.511	0.858	0.862
Compound_148	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Sc1ccccc1)Sc1ccccc1)Sc1ccccc1)Sc1ccccc1	0.479	0.622	0.904	0.656	0.851	0.648	0.98	0.872	0.764	0.869	0.99
Compound_149	CCCOC(=O)Cc1ccc(c(c1)OC)O	0.319	0.257	0.491	0.754	0.806	0.054	0.462	0.474	0.257	0.91	0.588
Compound_150	O=Cc1cccc(c1O)N(=O)=O	0.854	0.137	0.323	0.581	0.57	0.645	0.952	0.976	0.6	0.929	0.922
Compound_151	O=C(c1ccccc1)N1CCC(CC1)C(=O)O	0.087	0.241	0.15	0.239	0.006	0.347	0.099	0.203	0.239	0.059	0.01
Compound_152	Oc1cc(C)c(c(c1)O)C	0.908	0.198	0.87	0.632	0.524	0.272	0.61	0.97	0.88	0.779	0.238
Compound_153	Oc1ccc(cc1C1CCCC1)C(C)(C)C	0.717	0.24	0.296	0.656	0.607	0.972	0.117	0.503	0.692	0.957	0.415
Compound_154	NCCCCOc1ccc(cc1C1CCCC1)C(C)(C)C	0.214	0.304	0.063	0.506	0.173	0.962	0.037	0.06	0.43	0.01	0.059
Compound_155	O=C(c1ccc2c(c1O)cccc2)NCCCCOc1ccc(cc1C1CCCC1)C(C)(C)C	0.399	0.571	0.163	0.497	0.669	1.0	0.837	0.872	0.552	0.067	0.152
Compound_156	Clc1ccc(c(n1)Cl)O	0.729	0.201	0.708	0.589	0.307	0.349	0.847	0.971	0.79	0.973	0.878
Compound_157	OCC(=O)OCCOC(=O)CO	0.738	0.056	0.075	0.596	0.059	0.169	0.092	0.099	0.572	0.583	0.814
Compound_158	CCCCCCCN(C)C	0.828	0.231	0.003	0.11	0.03	0.277	0.026	0.45	0.857	0.444	0.428
Compound_159	OC(=O)c1cccs1	0.31	0.434	0.129	0.295	0.24	0.49	0.988	0.052	0.452	0.047	0.2
Compound_160	O=C(N[C@H](C(=O)ON1C(=O)CCC1=O)Cc1ccc(cc1)OCc1ccccc1)OCc1ccccc1	0.401	0.551	0.375	0.398	0.827	0.904	0.734	0.945	0.353	0.617	0.706
Compound_161	CCOC(=O)C(c1ccc(cc1)C(=O)c1cccs1)(C(=O)OCC)C	0.422	0.611	0.384	0.551	0.458	0.86	0.989	0.498	0.407	0.632	0.847
Compound_162	CCc1ccc(cc1)C(=O)c1cccs1	0.54	0.704	0.279	0.511	0.211	0.773	0.945	0.669	0.52	0.974	0.224
Compound_163	NC(=O)c1ccccc1C	0.653	0.168	0.172	0.304	0.006	0.11	0.905	0.002	0.442	0.123	0.122
Compound_164	CCCCOCCOCCOC(C)(C)C	0.82	0.079	0.024	0.599	0.113	0.106	0.946	0.4	0.805	0.981	0.807
Compound_165	COCCOCCOC(C)(C)C	0.758	0.075	0.049	0.533	0.128	0.113	0.936	0.17	0.804	0.828	0.738
Compound_166	CCC(OP(=S)(OC(CC)Cl)OC(CC)Cl)Cl	0.869	0.197	0.463	0.666	0.512	0.11	1.0	0.998	0.459	0.973	0.744
Compound_167	O=C(C1=Cc2ccccc2/C(=N\Nc2ccccc2Cl)/C1=O)Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccccc2Cl)/C1=O	0.666	0.649	0.993	0.716	0.938	0.792	0.962	0.982	0.424	0.962	0.884
Compound_168	CCCCCC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(cc1)CCC	0.806	0.706	0.393	0.642	0.934	0.815	0.99	0.509	0.15	0.716	0.78
Compound_169	OC(=O)COc1cc2c(C)cc(=O)oc2cc1O	0.821	0.45	0.405	0.388	0.573	0.045	0.361	0.388	0.22	0.352	0.544
Compound_170	COc1ccc(cc1)CNc1ccccn1	0.162	0.63	0.706	0.596	0.034	0.157	0.001	0.009	0.686	0.218	0.363
Compound_171	CCN(c1ccc(c(c1)C)C(=O)c1ccccc1C(=O)O)CC	0.505	0.699	0.707	0.529	0.486	0.709	0.415	0.942	0.544	0.14	0.393
Compound_172	CCN(c1ccc(c(c1)C)C(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)CC	0.557	0.603	0.741	0.482	0.835	0.747	0.278	0.986	0.456	0.468	0.6
Compound_173	ClC(C(=O)N1CC(OC1(C)C)C)Cl	0.098	0.298	0.022	0.561	0.671	0.414	0.962	0.98	0.342	0.68	0.825
Compound_174	n1ccc(cc1)c1n[nH]c2c1CCc1c2cccc1	0.166	0.609	0.85	0.617	0.684	0.705	0.708	0.21	0.705	0.122	0.545
Compound_175	COc1ccc(cc1)C(=O)NNC1=NC(C)(C)Cc2c1cccc2	0.449	0.772	0.366	0.47	0.307	0.917	0.928	0.045	0.549	0.18	0.204
Compound_176	CCCCCCCCCCCCCC(=O)OCCOCCO	0.894	0.07	0.09	0.727	0.157	0.336	0.907	0.625	0.184	0.842	0.332
Compound_177	Cc1ccc(c(c1)Cc1ccccc1)O	0.846	0.589	0.945	0.671	0.578	0.971	0.151	0.98	0.81	0.936	0.5
Compound_178	OC[C@@H]([C@H](c1ccccc1)O)N(=O)=O	0.083	0.29	0.312	0.371	0.033	0.519	0.075	0.233	0.161	0.059	0.42
Compound_179	CC(C1CCC2(C(C1=O)O2)C)C	0.893	0.467	0.03	0.495	0.299	0.337	0.608	0.15	0.502	0.716	0.364
Compound_180	CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1C	0.697	0.855	0.961	0.768	0.894	0.987	0.867	0.967	0.531	0.572	0.353
Compound_181	CCOC(=O)CCNc1cc(ccc1OC)NC(=O)C	0.285	0.493	0.937	0.57	0.129	0.127	0.007	0.017	0.266	0.072	0.281
Compound_182	CN(CCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCN(C)C)C	0.253	0.61	0.15	0.258	0.385	0.215	0.156	0.253	0.475	0.012	0.427
Compound_183	O=Cc1ccc(cc1N(=O)=O)N(=O)=O	0.929	0.211	0.49	0.604	0.128	0.199	0.869	0.77	0.671	0.984	0.908
Compound_184	ClSc1ccc(cc1N(=O)=O)N(=O)=O	0.96	0.292	0.932	0.671	0.458	0.351	0.992	0.996	0.787	0.999	0.721
Compound_185	CCn1c(CC)n[nH]c1=O	0.041	0.326	0.473	0.453	0.005	0.068	0.001	0.101	0.667	0.045	0.288
Compound_186	CCCCCCCN(CCO)CCO	0.307	0.067	0.13	0.118	0.036	0.198	0.005	0.347	0.925	0.103	0.251
Compound_187	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)Oc1ccc(cc1C#N)CCCC	0.85	0.639	0.679	0.704	0.985	0.89	0.979	0.945	0.751	0.777	0.943
Compound_188	CCCCc1ccc(c(c1)N(=O)=O)O	0.869	0.182	0.329	0.599	0.878	0.782	0.99	0.972	0.715	0.928	0.881
Compound_189	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O	0.818	0.68	0.348	0.441	0.958	0.887	0.953	0.634	0.404	0.847	0.924
Compound_190	O=N(=O)c1ccc(cc1)N/N=C/1\C=CC(=O)c2c1cccc2	0.769	0.747	0.979	0.671	0.53	0.884	0.982	0.986	0.444	0.991	0.962
Compound_191	OCCN(C(=O)CCCCCCCC(=O)N(CCO)CCO)CCO	0.455	0.044	0.147	0.505	0.038	0.776	0.357	0.079	0.045	0.048	0.354
Compound_192	O=C1CCCN1Cc1ccccc1	0.059	0.375	0.274	0.489	0.002	0.122	0.238	0.197	0.398	0.782	0.119
Compound_193	CCc1cnccc1C	0.155	0.474	0.523	0.562	0.013	0.141	0.006	0.044	0.837	0.597	0.279
Compound_194	O=Cc1ccccc1N	0.726	0.257	0.669	0.509	0.059	0.24	0.987	0.318	0.894	0.8	0.868
Compound_195	BrCC(=O)OC(C)(C)C	0.815	0.019	0.058	0.698	0.56	0.107	0.816	0.992	0.663	0.917	0.911
Compound_196	COC(=O)c1ccc(c(c1)F)C(=O)OC	0.877	0.154	0.919	0.621	0.046	0.101	0.985	0.031	0.54	0.502	0.073
Compound_197	COC(=O)c1cc(F)c(cc1F)C(=O)OC	0.872	0.154	0.933	0.6	0.06	0.106	0.978	0.038	0.541	0.502	0.073
Compound_198	NNc1ccccc1C	0.568	0.347	0.852	0.64	0.122	0.67	0.97	0.934	0.667	0.743	0.292
Compound_199	COc1ccccc1I	0.922	0.164	0.863	0.688	0.121	0.106	0.98	0.153	0.385	0.989	0.709
Compound_200	[S-]c1cccc2c1cccc2	0.969	0.598	0.987	0.613	0.227	0.499	0.995	0.991	0.949	1.0	0.975
Compound_201	Oc1ccc(cc1C1CCCC1)C1CCCC1	0.756	0.254	0.497	0.651	0.694	0.87	0.392	0.955	0.525	0.886	0.5
Compound_202	CO/C=C(/C=O)\Br	0.967	0.166	0.464	0.638	0.675	0.369	1.0	0.998	0.948	0.993	0.986
Compound_203	CCc1cc(CC)c(cc1O)O	0.764	0.301	0.793	0.628	0.399	0.682	0.126	0.939	0.884	0.923	0.157
Compound_204	OC(=O)CSC1(SCC(=O)O)SCC(SC1)(SCC(=O)O)SCC(=O)O	0.384	0.31	0.036	0.25	0.677	0.537	0.035	0.526	0.478	0.443	0.469
Compound_205	Oc1ccc(cc1)NCCCS(=O)(=O)O	0.146	0.372	0.408	0.274	0.402	0.407	0.003	0.013	0.379	0.015	0.581
Compound_206	CCN(c1ccccc1)C(=O)C	0.825	0.505	0.325	0.572	0.052	0.109	0.289	0.05	0.332	0.763	0.275
Compound_207	C=CCSc1ccccc1	0.708	0.371	0.936	0.742	0.364	0.499	0.999	0.984	0.43	0.996	0.639
Compound_208	CCOC(=O)c1ccccc1OC(=O)C	0.286	0.201	0.961	0.638	0.121	0.01	0.136	0.067	0.717	0.115	0.437
Compound_209	CCCCCCCC(OC)(OC)C	0.962	0.06	0.199	0.522	0.081	0.059	0.999	0.981	0.778	0.996	0.906
Compound_210	CCn1c(=O)n(CO)c(=O)n(c1=O)CO	0.318	0.227	0.045	0.425	0.013	0.094	0.003	0.011	0.321	0.012	0.487
Compound_211	Cc1c2CCc3c(c2nc2c1cccc2)nc1c(c3C)cccc1	0.357	0.663	0.971	0.62	0.855	0.9	0.874	0.936	0.717	0.312	0.939
Compound_212	CCOC(=O)c1ccoc1CCl	0.269	0.172	0.964	0.549	0.152	0.344	0.616	0.807	0.742	0.911	0.928
Compound_213	BrC(C(=O)Cl)Br	0.933	0.085	0.407	0.53	0.525	0.354	0.983	1.0	0.84	1.0	0.987
Compound_214	CN(c1ccc(cc1)C(=O)c1ccccc1)C	0.97	0.683	0.885	0.622	0.236	0.961	0.96	0.33	0.945	0.829	0.872
Compound_215	CC(c1ccc(cc1)C)c1ccc(cc1)C	0.895	0.501	0.791	0.498	0.32	0.39	0.977	0.622	0.765	0.998	0.771
Compound_216	COC(=O)C(C(=O)OC)(CC(=O)OC)CC(=O)OC	0.72	0.002	0.134	0.499	0.2	0.111	0.949	0.983	0.559	0.046	0.886
Compound_217	O=N(=O)c1cc(ccc1N)S(=O)(=O)Nc1ccccc1	0.361	0.235	0.459	0.35	0.478	0.531	0.048	0.926	0.24	0.258	0.484
Compound_218	NN(c1ccccc1)c1ccccc1	0.902	0.654	0.876	0.567	0.577	0.778	0.999	0.721	0.576	0.985	0.718
Compound_219	OS(=O)(=O)CCc1ccncc1	0.168	0.309	0.181	0.242	0.043	0.402	0.108	0.008	0.406	0.013	0.223
Compound_220	COc1cccc(c1N(=O)=O)C=O	0.796	0.258	0.533	0.631	0.439	0.615	0.979	0.719	0.674	0.927	0.917
Compound_221	ClCCS(=O)(=O)COCS(=O)(=O)CCCl	0.865	0.148	0.127	0.623	0.269	0.16	0.662	0.994	0.483	0.988	0.587
Compound_222	CC(OC(=O)Cc1cscc1)C	0.619	0.265	0.322	0.5	0.194	0.418	0.997	0.078	0.762	0.334	0.606
Compound_223	ICOC(=O)C(C)(C)C	0.722	0.044	0.677	0.624	0.092	0.06	0.987	0.999	0.322	0.814	0.816
Compound_224	CCC1=NCCC1(c1ccccc1)c1ccccc1	0.32	0.504	0.774	0.523	0.207	0.556	0.561	0.176	0.69	0.104	0.679
Compound_225	Clc1ccc(c(c1)O)C	0.817	0.118	0.785	0.644	0.556	0.176	0.553	0.906	0.595	0.989	0.734
Compound_226	CCOC(=O)C(=O)N1CCCCC1	0.117	0.266	0.66	0.661	0.014	0.042	0.063	0.299	0.245	0.597	0.047
Compound_227	COc1ccc2c(c1)ccc(c2)CC(=S)N1CCOCC1	0.023	0.66	0.85	0.762	0.073	0.931	0.013	0.255	0.541	0.855	0.208
Compound_228	Cc1ccccc1c1ccc(cc1)c1ccccc1C	0.952	0.457	0.9	0.776	0.745	0.693	0.993	0.84	0.811	0.973	0.691
Compound_229	O=C1CCc2c(C1)cccc2	0.468	0.516	0.713	0.548	0.061	0.087	0.895	0.558	0.683	0.996	0.932
Compound_230	C=Cc1c(Br)c(Br)c(c(c1Br)Br)Br	0.915	0.247	0.437	0.608	0.606	0.302	0.999	0.996	0.576	0.999	0.481
Compound_231	BrCCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.864	0.122	0.606	0.635	0.601	0.37	0.999	0.931	0.502	0.998	0.514
Compound_232	Oc1cc(cc(c1)O)c1cc(O)cc(c1)O	0.981	0.814	0.924	0.729	0.789	0.354	0.986	0.957	0.928	0.293	0.533
Compound_233	O=CNc1ccccc1Sc1ccc(cc1N(=O)=O)S(=O)(=O)N(C)C	0.549	0.483	0.802	0.518	0.461	0.308	0.067	0.155	0.366	0.394	0.521
Compound_234	CCCCC=CCCCCCCCC/C=C/CCOC(=O)C	0.985	0.009	0.278	0.68	0.685	0.362	1.0	0.987	0.957	1.0	0.942
Compound_235	CCCCCOP(=O)([O-])[O-]	0.908	0.102	0.382	0.627	0.041	0.031	0.997	0.893	0.666	0.982	0.799
Compound_236	COc1ccc(c(c1)C#N)OC	0.915	0.121	0.891	0.723	0.51	0.078	0.649	0.139	0.729	0.531	0.783
Compound_237	Cc1n[nH]c(=S)n1Nc1ccc(cc1)S(=O)(=O)O	0.274	0.367	0.504	0.304	0.5	0.598	0.01	0.008	0.419	0.019	0.272
Compound_238	Cc1nc(c([nH]1)C(=O)O)C(=O)O	0.425	0.288	0.474	0.294	0.276	0.622	0.011	0.125	0.456	0.041	0.541
Compound_239	COc1ccccc1OC(=O)c1ccccc1	0.785	0.526	0.865	0.629	0.334	0.111	0.963	0.011	0.595	0.635	0.478
Compound_240	CCCCCC(=NO)C	0.878	0.145	0.715	0.546	0.069	0.168	0.873	0.845	0.5	0.867	0.88
Compound_241	OC(COCC(C)C)COCC(C)C	0.781	0.112	0.017	0.452	0.105	0.11	0.485	0.006	0.361	0.59	0.466
Compound_242	N=C1N=C(/C(=C/2\N=C(c3c2cccc3)N)/S1)N	0.606	0.64	0.681	0.612	0.084	0.666	0.546	0.537	0.395	0.195	0.492
Compound_243	Cc1cccc(n1)Br	0.634	0.177	0.606	0.57	0.445	0.454	0.964	0.984	0.951	0.652	0.106
Compound_244	CCOc1cncc(n1)C	0.586	0.252	0.41	0.53	0.075	0.084	0.001	0.142	0.461	0.313	0.574
Compound_245	CCSc1scc(n1)c1ccccc1	0.923	0.612	0.907	0.784	0.479	0.798	0.999	0.974	0.436	0.726	0.718
Compound_246	CCCCCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCCCCCC	0.321	0.065	0.037	0.451	0.062	0.384	0.412	0.146	0.902	0.937	0.214
Compound_247	OCCCN1CCNCC1	0.004	0.138	0.008	0.129	0.005	0.005	-0.0	0.425	0.064	0.013	0.056
Compound_248	OCCCN1CCN(CC1)C	0.017	0.175	0.03	0.125	0.013	0.021	0.0	0.115	0.156	0.002	0.035
Compound_249	C=CCCCCCCCCC#N	0.996	0.206	0.199	0.605	0.795	0.112	0.991	0.99	0.472	0.987	0.879
Compound_250	OC(=O)c1cc2ccccc2oc1=O	0.279	0.633	0.907	0.523	0.245	0.7	0.945	0.244	0.572	0.786	0.809
Compound_251	CCCCCCCCCOC(=O)CC	0.931	0.003	0.272	0.763	0.117	0.04	0.998	0.904	0.359	0.998	0.912
Compound_252	COCCC(=O)N(C)C	0.079	0.12	0.206	0.517	0.024	0.049	0.17	0.073	0.473	0.008	0.396
Compound_253	O=CCCCCCC=O	0.931	0.087	0.273	0.473	0.044	0.417	0.994	0.957	0.613	0.993	0.915
Compound_254	c1ccc(cc1)Nc1ccc(cc1)c1ccc(cc1)Nc1ccccc1	0.985	0.737	0.968	0.861	0.978	0.98	0.998	0.974	0.937	0.98	0.979
Compound_255	CCCC(=O)NCCCN(C)C	0.046	0.109	0.0	0.096	0.004	0.006	0.001	0.012	0.39	0.32	0.185
Compound_256	O=C(Nc1ccc2c(c1)cccn2)Nc1ccc2c(c1)cccn2	0.658	0.798	0.996	0.729	0.396	0.878	0.783	0.722	0.901	0.525	0.745
Compound_257	Cc1ccccc1CN1CCNCC1	0.022	0.329	0.015	0.188	0.001	0.031	-0.0	0.07	0.287	0.003	0.009
Compound_258	N1CCN(CC1)CCc1ccccc1	0.016	0.24	0.013	0.148	0.002	0.055	-0.0	0.038	0.298	0.005	0.015
Compound_259	c1ccc2c(c1)cc(cc2)Nc1ccc2c(c1)cccc2	0.985	0.827	0.978	0.69	0.962	0.907	0.999	0.991	0.961	1.0	0.977
Compound_260	BrCCC(=O)OCCCCCOC(=O)CCBr	0.819	0.046	0.256	0.767	0.365	0.126	0.979	0.995	0.485	0.998	0.979
Compound_261	Cc1c(N)cccc1O	0.554	0.398	0.964	0.646	0.393	0.053	0.979	0.992	0.703	0.579	0.913
Compound_262	OC(c1ccccc1)C#N	0.482	0.177	0.105	0.387	0.207	0.09	0.948	0.186	0.16	0.642	0.747
Compound_263	CCOC1=CC(=O)CCC1	0.756	0.365	0.424	0.535	0.192	0.283	0.98	0.757	0.169	0.999	0.893
Compound_264	Clc1ccc(cc1)CC(=O)c1ccccc1C(=O)O	0.219	0.345	0.134	0.375	0.807	0.668	0.958	0.105	0.403	0.563	0.778
Compound_265	Clc1ccc(cc1)Cc1n[nH]c(=O)c2c1cccc2	0.6	0.658	0.735	0.452	0.737	0.853	0.984	0.339	0.657	0.093	0.833
Compound_266	BrCCP(=O)(OCC)OCC	0.906	0.157	0.291	0.66	0.418	0.32	0.983	0.973	0.431	0.995	0.852
Compound_267	O=C1CSc2c(N1)cccc2	0.423	0.531	0.873	0.534	0.649	0.146	0.518	0.346	0.386	0.34	0.358
Compound_268	O/N=C/C(=O)c1ccccc1	0.876	0.356	0.902	0.547	0.034	0.622	0.477	0.61	0.635	0.81	0.732
Compound_269	CCC(OC(=O)c1ccccc1)(CN(C)C)C	0.053	0.319	0.001	0.105	0.02	0.03	0.002	0.008	0.058	0.001	0.031
Compound_270	C1CCc2c(C1)c1CCCCc1cc2	0.667	0.278	0.554	0.525	0.383	0.468	0.99	0.762	0.95	1.0	0.839
Compound_271	NNc1ccccc1C(=O)O	0.287	0.523	0.482	0.545	0.228	0.616	0.906	0.103	0.582	0.014	0.289
Compound_272	Cc1ccc(c(c1)N(=O)=O)Br	0.991	0.108	0.834	0.706	0.576	0.585	1.0	0.976	0.65	1.0	0.84
Compound_273	O=N(=O)c1ccc(c(c1)C)I	0.967	0.109	0.829	0.709	0.198	0.081	0.999	0.609	0.473	0.999	0.814
Compound_274	Ic1ccc(c(c1)C(=O)O)N	0.418	0.426	0.432	0.301	0.257	0.169	0.957	0.053	0.463	0.07	0.518
Compound_275	CCOC(=O)Cc1csc(n1)N	0.363	0.436	0.609	0.556	0.049	0.401	0.6	0.332	0.266	0.012	0.587
Compound_276	c1ccc(cc1)C1(CC1C1=NCCN1)c1ccccc1	0.082	0.398	0.041	0.17	0.094	0.331	0.019	0.008	0.058	0.003	0.193
Compound_277	Cc1nc(N)c2c(n1)[nH]nc2	0.194	0.642	0.811	0.409	0.357	0.731	0.001	0.614	0.798	0.033	0.306
Compound_278	CCCCCCOCCC#N	0.917	0.173	0.104	0.617	0.178	0.157	0.948	0.971	0.71	0.981	0.85
Compound_279	Nc1ccc(c2c1c(O)c1ccccc1c2O)N	0.862	0.775	0.967	0.684	0.899	0.836	0.994	0.996	0.73	0.853	0.994
Compound_280	CCOc1ccc(cc1)OCC(=O)O	0.35	0.116	0.179	0.378	0.289	0.085	0.538	0.046	0.117	0.32	0.058
Compound_281	OC(=O)c1c(I)cc(c(c1I)O)I	0.536	0.178	0.147	0.427	0.666	0.095	0.957	0.755	0.314	0.741	0.3
Compound_282	CCCCN(CCC(=O)OC)CCCC	0.095	0.164	0.038	0.147	0.033	0.023	0.003	0.43	0.365	0.22	0.545
Compound_283	O=C(c1ccccc1)NNc1ccccc1	0.486	0.777	0.959	0.441	0.189	0.774	0.969	0.083	0.614	0.984	0.409
Compound_284	ClC(=O)OCCS(=O)(=O)C	0.514	0.175	0.238	0.668	0.056	0.096	0.834	0.996	0.453	0.864	0.431
Compound_285	O=C(Oc1ccc(cc1)N(=O)=O)OCCS(=O)(=O)C	0.822	0.554	0.658	0.726	0.588	0.793	0.916	0.842	0.377	0.134	0.58
Compound_286	CCCCOCCOC(=O)CCl	0.908	0.065	0.12	0.761	0.307	0.043	1.0	0.854	0.845	0.999	0.93
Compound_287	OCc1cc(Cl)ccc1O	0.319	0.25	0.887	0.685	0.21	0.116	0.03	0.701	0.855	0.499	0.298
Compound_288	N#Cc1ccc(c(c1)N)Cl	0.925	0.264	0.82	0.58	0.5	0.175	0.996	0.543	0.861	0.992	0.852
Compound_289	CCCCSCCO	0.526	0.106	0.063	0.578	0.141	0.048	0.963	0.592	0.342	0.96	0.676
Compound_290	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc2c(c1)OCO2	0.068	0.691	0.812	0.148	0.225	0.822	0.008	0.689	0.195	0.683	0.384
Compound_291	CC(=O)Nc1ccccc1Cl	0.738	0.444	0.891	0.636	0.194	0.259	0.999	0.559	0.665	0.984	0.564
Compound_292	BrCCCC#N	0.931	0.16	0.168	0.661	0.346	0.095	0.988	0.991	0.676	0.983	0.941
Compound_293	Brc1cnc2c(c1)cccc2	0.865	0.556	0.977	0.57	0.292	0.449	0.076	0.471	0.777	0.987	0.805
Compound_294	Brc1ccc2c(c1)cccn2	0.855	0.556	0.859	0.504	0.593	0.651	0.076	0.145	0.837	0.987	0.805
Compound_295	BrCN1C(=O)c2c(C1=O)cccc2	0.622	0.565	0.684	0.647	0.047	0.417	0.193	0.941	0.643	0.831	0.694
Compound_296	CCOC(=O)COc1ccc(cc1Cl)Cl	0.212	0.179	0.901	0.746	0.133	0.111	0.75	0.882	0.467	0.996	0.55
Compound_297	Nc1ccc2c(c1)scn2	0.818	0.786	0.925	0.655	0.176	0.727	0.37	0.629	0.986	0.981	0.474
Compound_298	CCN(C(=O)CC(C)C)CC	0.204	0.119	0.703	0.521	0.008	0.029	0.003	0.522	0.213	0.475	0.448
Compound_299	OCCNCCCN(C)C	0.009	0.08	0.001	0.173	0.007	0.002	0.0	0.497	0.067	0.011	0.083
Compound_300	c1ncc2c(c1)CCC2	0.139	0.404	0.407	0.529	0.042	0.476	0.002	0.046	0.83	0.915	0.492
Compound_301	c1cnc2c(c1)CCC2	0.072	0.412	0.32	0.484	0.201	0.568	0.001	0.175	0.768	0.431	0.58
Compound_302	CCOC(=N)c1ccccc1	0.602	0.252	0.231	0.47	0.016	0.129	0.795	0.025	0.511	0.51	0.333
Compound_303	S=c1ncnc2c1c[nH][nH]2	0.237	0.533	0.96	0.596	0.346	0.645	0.003	0.407	0.672	0.131	0.554
Compound_304	NC(=O)c1cn[nH]c1N	0.049	0.271	0.01	0.292	0.31	0.6	0.003	-0.0	0.672	0.019	0.362
Compound_305	N#Cc1cnn(c1N)c1ccccc1	0.227	0.462	0.485	0.471	0.45	0.424	0.023	0.059	0.944	0.111	0.582
Compound_306	Nc1c(N)c2ccccc2c2c1cccc2	0.959	0.846	0.99	0.661	0.752	0.308	1.0	0.962	0.827	0.999	0.996
Compound_307	OCC(C(C=O)O)O	0.323	0.09	0.046	0.365	0.072	0.524	0.034	0.011	0.12	0.045	0.14
Compound_308	Oc1ccccc1I	0.931	0.165	0.526	0.57	0.376	0.119	0.963	0.875	0.394	0.991	0.701
Compound_309	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(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_310	CCCC(=O)CC(=O)CC(C)C	0.982	0.018	0.693	0.531	0.076	0.058	0.959	0.524	0.581	0.991	0.941
Compound_311	NCC(CN(C)C)(C)C	0.095	0.21	0.0	0.146	0.011	0.011	0.0	0.077	0.346	0.205	0.083
Compound_312	CCCCCCOc1ccccc1C(=O)N	0.865	0.746	0.516	0.376	0.032	0.309	0.672	0.034	0.78	0.514	0.477
Compound_313	Nc1ccc(cc1)P(=O)(O)O	0.633	0.257	0.003	0.117	0.378	0.075	0.976	-0.0	0.896	0.005	0.305
Compound_314	O=N(=O)c1cccc(c1)P(=O)(O)O	0.923	0.369	0.045	0.227	0.5	0.071	0.995	0.065	0.75	0.052	0.638
Compound_315	CCCCOC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.168	0.374	0.391	0.294	0.065	0.316	0.283	0.007	0.511	0.006	0.157
Compound_316	Oc1cccccc1=O	0.88	0.326	0.57	0.578	0.183	0.142	0.925	0.196	0.769	0.926	0.634
Compound_317	Clc1ccccc1OB(Oc1ccccc1Cl)Oc1ccccc1Cl	0.878	0.644	0.812	0.67	0.929	0.738	0.969	0.873	0.912	0.999	0.712
Compound_318	CC(=O)N(CCOC(=O)C)CCOC(=O)C	0.055	0.101	0.206	0.668	0.051	0.021	0.045	0.202	0.417	0.728	0.405
Compound_319	COC(=O)c1ccc(c(c1)Cl)OCCOc1ccc(cc1Cl)C(=O)OC	0.406	0.439	0.966	0.723	0.962	0.739	0.694	0.218	0.654	0.796	0.734
Compound_320	CCCCCCCC(=O)N1CCOCC1	0.486	0.316	0.262	0.572	0.016	0.189	0.033	0.2	0.355	0.77	0.224
Compound_321	BrCCc1ccc(cc1)N(=O)=O	0.962	0.198	0.784	0.696	0.544	0.63	1.0	0.899	0.652	0.995	0.84
Compound_322	COc1ccc(cc1N)S(=O)(=O)CC	0.261	0.352	0.915	0.547	0.214	0.527	0.37	0.121	0.385	0.076	0.214
Compound_323	CN(c1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)N(C)C)C	0.969	0.718	0.969	0.586	0.913	0.972	0.998	0.155	0.543	0.367	0.918
Compound_324	OCCc1ccccc1N	0.076	0.409	0.993	0.318	0.074	0.281	0.975	0.753	0.374	0.002	0.447
Compound_325	CCC(CC(C)C)COC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C	0.516	0.233	0.883	0.732	0.49	0.171	0.832	0.967	0.486	0.948	0.179
Compound_326	CCCCCCC(OC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C)C	0.597	0.305	0.336	0.723	0.515	0.163	0.96	0.985	0.492	0.998	0.535
Compound_327	CCCCC(COC(=O)C(Oc1cc(Cl)c(cc1Cl)Cl)C)CC	0.536	0.295	0.41	0.744	0.5	0.176	0.907	0.978	0.499	0.995	0.517
Compound_328	CCCC(C#N)(CCC)CCC	0.984	0.169	0.165	0.557	0.4	0.119	0.699	0.945	0.76	0.989	0.908
Compound_329	CCOC(=O)CC(C)(C)C	0.747	0.005	0.526	0.625	0.125	0.024	0.966	0.756	0.329	0.929	0.833
Compound_330	ICC(CI)O	0.692	0.174	0.06	0.554	0.322	0.273	0.877	0.707	0.32	0.71	0.867
Compound_331	CCCCOC(=O)c1ccccn1	0.188	0.273	0.247	0.578	0.079	0.089	0.08	0.682	0.748	0.022	0.349
Compound_332	NNC(=O)c1cc2ccccc2cc1O	0.505	0.722	0.993	0.521	0.356	0.95	0.925	0.982	0.555	0.355	0.268
Compound_333	N#Cc1ccc(=O)n(c1O)C	0.383	0.41	0.132	0.412	0.646	0.142	0.112	0.091	0.629	0.007	0.391
Compound_334	S=c1ccss1	0.952	0.504	0.83	0.481	0.241	0.255	0.99	0.021	0.954	1.0	0.778
Compound_335	CCc1cccc(c1N)C(C)C	0.435	0.264	0.824	0.442	0.104	0.1	0.415	0.271	0.666	0.785	0.375
Compound_336	OC(=O)c1c(Cl)cccc1N(=O)=O	0.84	0.224	0.555	0.475	0.67	0.261	0.853	0.804	0.516	0.986	0.878
Compound_337	COc1ccc(c(c1)N(=O)=O)Br	0.974	0.279	0.885	0.727	0.588	0.618	0.998	0.907	0.669	0.996	0.919
Compound_338	NC(=S)Nc1ccccc1Cl	0.763	0.367	0.38	0.445	0.16	0.453	0.973	0.718	0.918	0.966	0.453
Compound_339	COc1cccc(c1N(=O)=O)C	0.831	0.209	0.843	0.623	0.506	0.49	0.985	0.845	0.675	0.975	0.907
Compound_340	O=C1CCSc2c(N1)cccc2	0.312	0.45	0.727	0.549	0.736	0.221	0.935	0.53	0.376	0.228	0.238
Compound_341	CC(=O)Nc1ccc(c(c1)N(=O)=O)NC(=O)C	0.73	0.292	0.776	0.534	0.552	0.192	0.806	0.821	0.753	0.904	0.464
Compound_342	COc1ccc(cc1Cl)N	0.831	0.28	0.933	0.632	0.631	0.625	0.942	0.954	0.831	0.979	0.879
Compound_343	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1nc(nc(n1)c1ccncc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.612	0.589	0.996	0.738	0.735	0.767	0.896	0.846	0.687	0.059	0.955
Compound_344	ClCCOP(=O)(OCCCl)OCCOCCOP(=O)(OCCCl)OCCCl	0.887	0.246	0.578	0.612	0.438	0.404	0.873	0.948	0.798	0.976	0.805
Compound_345	OCCCCCCCCCCBr	0.926	0.211	0.115	0.637	0.24	0.104	0.97	0.454	0.057	0.981	0.918
Compound_346	N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCc1ccc(cc1)N(=O)=O)Cl	0.287	0.225	0.561	0.497	0.59	0.307	0.005	0.761	0.205	0.866	0.304
Compound_347	Nc1cc(Cl)c(cc1N)Cl	0.912	0.355	0.989	0.566	0.199	0.191	0.978	0.988	0.861	0.991	0.709
Compound_348	CCCCOC(=O)c1ccc(c(c1)OC)O	0.593	0.183	0.87	0.713	0.805	0.074	0.451	0.295	0.616	0.575	0.396
Compound_349	CCCCCCCCOCC=O	0.938	0.084	0.1	0.551	0.04	0.587	0.999	0.843	0.865	0.999	0.827
Compound_350	CCCCCCCCCCCCCCCCCCOC(=O)CCl	0.964	0.026	0.182	0.797	0.396	0.115	1.0	0.985	0.931	1.0	0.976
Compound_351	NN=C(c1ccccc1)c1ccccc1	0.83	0.678	0.798	0.593	0.261	0.651	0.991	0.461	0.904	0.925	0.744
Compound_352	Clc1ccc(cn1)N	0.391	0.308	0.867	0.572	0.06	0.098	0.016	0.941	0.634	0.939	0.054
Compound_353	NNC(=O)c1ccc(cc1)N	0.505	0.383	0.951	0.364	0.091	0.718	0.951	0.009	0.715	0.208	0.253
Compound_354	OC(=O)c1c[nH]c2c(c1=O)nccc2	0.454	0.617	0.339	0.3	0.234	0.112	0.035	0.026	0.466	0.028	0.757
Compound_355	NNC(=O)c1ccc(cc1)O	0.481	0.411	0.922	0.457	0.19	0.914	0.264	0.095	0.746	0.006	0.089
Compound_356	S=c1[nH]c(c(s1)C)C	0.096	0.536	0.16	0.389	0.026	0.108	0.607	0.005	0.942	0.959	0.751
Compound_357	C=CCN1C(=S)NC(C1=O)(C)C	0.054	0.417	0.023	0.561	0.041	0.143	0.008	0.92	0.332	0.178	0.195
Compound_358	NC(=S)N/N=C/c1ccc2c(c1)OCO2	0.414	0.501	0.993	0.451	0.124	0.513	0.036	0.037	0.483	0.805	0.515
Compound_359	Clc1cc(N)c(cc1C)O	0.542	0.572	0.939	0.529	0.564	0.252	0.955	0.744	0.889	0.778	0.965
Compound_360	Cc1cc(nc(c1)c1ccccc1)c1ccccc1	0.86	0.601	0.98	0.781	0.876	0.938	0.94	0.929	0.907	0.438	0.729
Compound_361	CCC(c1cc(ccc1OCC(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1ccccc1OC)C(CC)(C)C)(C)C	0.601	0.672	0.81	0.562	0.566	0.894	0.842	0.659	0.423	0.105	0.51
Compound_362	N#C/C(=C\c1ccc(cc1C)N(CCOC(=O)C)CCOC(=O)C)/C(=O)OC	0.644	0.58	0.731	0.688	0.824	0.134	0.534	0.977	0.556	0.53	0.874
Compound_363	OCC(CCl)(CCl)C	0.837	0.101	0.113	0.598	0.212	0.161	0.983	0.814	0.586	0.795	0.868
Compound_364	CC([NH+]1CCC(=O)CC1)C	0.054	0.227	0.268	0.417	0.005	0.012	0.0	0.173	0.286	0.015	0.097
Compound_365	O=C1c2cc(Cl)c(cc2C(=O)c2c1cccc2N)Cl	0.732	0.616	0.991	0.724	0.592	0.645	0.999	0.995	0.667	0.947	0.997
Compound_366	Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C(C)(C)C	0.079	0.258	0.026	0.151	0.181	0.489	0.308	0.328	0.306	0.146	0.254
Compound_367	CCC(C(=O)OOC(C)(C)C)(C)C	0.8	0.038	0.115	0.507	0.141	0.037	0.795	0.836	0.533	0.937	0.616
Compound_368	COC(=O)c1c(Cl)c(Cl)c(c(c1C#N)Cl)Cl	0.93	0.193	0.898	0.556	0.862	0.574	0.992	0.229	0.547	0.777	0.675
Compound_369	O=C([C@H](Cc1ccc(cc1)O)N)OCc1ccccc1	0.148	0.566	0.533	0.478	0.634	0.877	0.28	0.083	0.382	0.026	0.186
Compound_370	CN(c1ccc(cc1)/C=C/1\SC(=S)NC1=O)C	0.547	0.571	0.825	0.413	0.11	0.741	0.67	0.535	0.431	0.986	0.308
Compound_371	CC(Nc1ccc2c(c1)cccc2)C	0.761	0.653	0.963	0.499	0.182	0.511	0.445	0.909	0.32	0.994	0.958
Compound_372	COC(=O)c1ccc(c(c1)N)O	0.437	0.365	0.968	0.531	0.64	0.499	0.929	0.036	0.566	0.076	0.5
Compound_373	COCCOCCOCCOCCOC(C)(C)C	0.758	0.059	0.049	0.533	0.133	0.14	0.978	0.17	0.804	0.837	0.788
Compound_374	Cc1ccc2c(c1)S/C(=C/1\Sc3c(C1=O)cccc3)/C2=O	0.452	0.63	0.891	0.609	0.639	0.808	0.979	0.687	0.6	0.928	0.923
Compound_375	CN(c1ccc(cc1)N=C1Sc2c(C1=O)cccc2)C	0.373	0.65	0.865	0.522	0.697	0.727	0.967	0.283	0.703	0.959	0.61
Compound_376	CCCCCCOC=C	0.855	0.033	0.147	0.545	0.139	0.093	0.995	0.971	0.837	1.0	0.896
Compound_377	BrCC(=O)c1ccc(cc1)Cl	0.931	0.1	0.696	0.723	0.787	0.753	0.996	0.991	0.434	0.994	0.849
Compound_378	NNC(=O)c1ccc(cc1)Cl	0.505	0.252	0.935	0.408	0.094	0.721	0.967	0.247	0.533	0.292	0.181
Compound_379	COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)N)O)(CC)C=CC1	0.785	0.799	0.078	0.328	0.852	0.653	0.922	0.695	0.773	0.666	0.96
Compound_380	NC(=O)C1(CCNCC1)N1CCOCC1	0.016	0.38	0.0	0.169	0.014	0.018	-0.0	0.038	0.238	0.002	0.27
Compound_381	CC(=O)CS(=O)(=O)c1ccc(cc1)C	0.597	0.342	0.31	0.51	0.301	0.141	0.863	0.021	0.399	0.17	0.091
Compound_382	CC(c1ccc(cc1)C(=O)O)C	0.375	0.08	0.105	0.335	0.132	0.145	0.859	0.349	0.12	0.038	0.066
Compound_383	O=N(=O)c1ccc(cc1)OCCCCCN1CCOCC1	0.405	0.516	0.276	0.332	0.656	0.785	0.063	0.916	0.187	0.96	0.549
Compound_384	Clc1ccc(c(c1)OP(=O)(Cl)Cl)Cl	0.872	0.455	0.849	0.738	0.741	0.537	0.779	0.908	0.947	0.999	0.623
Compound_385	O=[I]c1ccccc1	0.943	0.358	0.895	0.564	0.106	0.104	0.999	0.372	0.699	1.0	0.287
Compound_386	CCCn1c(N)cc(=O)[nH]c1=O	0.165	0.344	0.058	0.354	0.182	0.035	0.001	0.015	0.643	0.001	0.414
Compound_387	CCN(c1ccc(cc1)C=O)CCOC(=O)c1ccccc1	0.182	0.64	0.743	0.616	0.353	0.832	0.197	0.398	0.759	0.121	0.506
Compound_388	C(CCCCCc1ccccc1)CCCCCCc1ccccc1	0.9	0.477	0.449	0.565	0.385	0.873	0.998	0.824	0.829	0.999	0.76
Compound_389	COc1cccc(c1)C(=O)OC	0.563	0.104	0.815	0.678	0.106	0.047	0.859	0.014	0.346	0.282	0.081
Compound_390	CCc1ccnc(c1)C	0.206	0.256	0.467	0.531	0.027	0.339	0.002	0.403	0.597	0.465	0.341
Compound_391	NNc1cccc(c1)C	0.728	0.325	0.896	0.644	0.099	0.669	0.963	0.991	0.717	0.79	0.252
Compound_392	Cc1cc(C)c2c(c1)cc1c(n2)ccc2c1cccc2	0.846	0.588	0.99	0.594	0.939	0.552	0.981	0.983	0.844	0.788	0.901
Compound_393	CCCCc1cccc(c1)N	0.622	0.301	0.705	0.553	0.075	0.161	0.99	0.703	0.878	0.95	0.266
Compound_394	Nc1cccc(c1)C(C)(C)C	0.813	0.267	0.918	0.541	0.118	0.161	0.73	0.437	0.892	0.712	0.427
Compound_395	OS(=O)(=O)c1ccc2c3c1cccc3CC2	0.518	0.542	0.779	0.324	0.818	0.598	0.564	0.687	0.397	0.872	0.161
Compound_396	CC(=O)c1ccc(s1)Br	0.832	0.411	0.523	0.529	0.375	0.61	0.996	0.977	0.677	0.995	0.591
Compound_397	Oc1ccc2c(c1)C(C)(C)CC2(C)C	0.89	0.351	0.601	0.632	0.854	0.872	0.097	0.953	0.69	0.969	0.625
Compound_398	Oc1cc2c(cc1C(C)(C)C)C(CC2(C)C)(C)C	0.892	0.315	0.661	0.608	0.695	0.982	0.019	0.991	0.768	0.996	0.692
Compound_399	Cc1cc(O)c2c(c1)C(C)(C)CC2(C)C	0.68	0.363	0.73	0.589	0.455	0.768	0.01	0.978	0.962	0.965	0.526
Compound_400	Oc1cc(C)c2c(c1)C(C)(C)CC2(C)C	0.847	0.38	0.495	0.561	0.731	0.887	0.072	0.915	0.773	0.95	0.702
Compound_401	Oc1ccc2c(c1)C(C)(C)CC12CCCCC1	0.93	0.741	0.531	0.609	0.96	0.973	0.109	0.962	0.497	0.995	0.907
Compound_402	Oc1cc2c(cc1C(C)(C)C)C1(CC2(C)C)CCCCC1	0.939	0.764	0.594	0.593	0.847	0.994	0.013	0.988	0.644	0.999	0.909
Compound_403	Oc1cc2c(cc1Cl)C(CC2(C)C)(C)C	0.906	0.439	0.532	0.663	0.93	0.694	0.483	0.989	0.639	0.994	0.884
Compound_404	Oc1cc2c(c3c1C(C)(C)CC3(C)C)C(CC2(C)C)(C)C	0.787	0.363	0.502	0.553	0.737	0.91	0.03	0.987	0.729	0.965	0.526
Compound_405	NC(=Nc1ccc(c(c1)Cl)Cl)N=C([NH2+]C(C)C)N	0.278	0.374	0.77	0.626	0.252	0.719	0.002	0.937	0.518	0.104	0.125
Compound_406	[O-]C(=O)CSc1n[nH]c(=S)s1	0.539	0.322	0.053	0.279	0.345	0.289	0.1	0.1	0.54	0.186	0.729
Compound_407	COC(=O)CCN(c1ccccc1)CCC(=O)OC	0.483	0.565	0.32	0.486	0.194	0.061	0.099	0.98	0.281	0.076	0.608
Compound_408	CC(c1cc(c(cc1O)O)C(C)(C)C)(C)C	0.935	0.116	0.791	0.606	0.623	0.914	0.407	0.97	0.918	0.96	0.472
Compound_409	COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC	0.805	0.746	0.874	0.782	0.95	0.832	0.913	0.274	0.903	0.143	0.842
Compound_410	NNC(=O)Nc1ccccc1	0.812	0.359	0.963	0.569	0.154	0.159	0.694	0.801	0.682	0.106	0.217
Compound_411	COc1cc(COC(=O)C)ccc1OC	0.407	0.166	0.761	0.644	0.367	0.029	0.868	0.278	0.366	0.477	0.446
Compound_412	O=c1oc2ccccc2c2c1COCC2	0.364	0.713	0.949	0.528	0.292	0.941	0.913	0.123	0.837	0.958	0.816
Compound_413	CCn1c(=O)ccc2c1cccc2	0.241	0.56	0.912	0.544	0.081	0.352	0.122	0.54	0.616	0.18	0.278
Compound_414	CC(=O)Nc1cc(N)c(cc1C)C	0.227	0.205	0.621	0.445	0.06	0.154	0.76	0.017	0.959	0.206	0.37
Compound_415	Clc1ccc2c(c1)[nH]c(=O)n2C1CC[NH2+]CC1	0.405	0.387	0.022	0.302	0.156	0.598	0.002	0.028	0.63	0.005	0.107
Compound_416	CCOC(=O)N1CCC(=NO)CC1	0.201	0.402	0.894	0.607	0.027	0.279	0.026	0.31	0.358	0.16	0.423
Compound_417	CCOC(=O)N1CCC(CC1)N	0.036	0.259	0.121	0.48	0.007	0.082	0.002	0.012	0.214	0.373	0.182
Compound_418	CCOC(=O)N1CCC(CC1)Nc1ccc(cc1N(=O)=O)Cl	0.419	0.504	0.802	0.512	0.566	0.248	0.015	0.932	0.423	0.964	0.334
Compound_419	CCOC(=O)N1CCC(CC1)Nc1ccc(cc1N)Cl	0.223	0.48	0.717	0.436	0.296	0.307	0.009	0.985	0.372	0.942	0.372
Compound_420	CCOC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1ccc(c2)Cl	0.505	0.383	0.436	0.518	0.208	0.661	0.022	0.94	0.457	0.094	0.242
Compound_421	CCOC(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.485	0.474	0.78	0.498	0.033	0.361	0.002	0.681	0.307	0.012	0.232
Compound_422	O=N(=O)c1cccc(c1)SSc1cccc(c1)N(=O)=O	0.954	0.466	0.957	0.624	0.627	0.726	0.999	0.975	0.727	1.0	0.772
Compound_423	CC(=O)Nc1cccc(c1)C	0.562	0.327	0.811	0.545	0.028	0.074	0.88	0.201	0.863	0.785	0.32
Compound_424	Nc1snc2c1cc(cc2)S(=O)(=O)O	0.416	0.356	0.999	0.514	0.446	0.623	0.279	0.189	0.4	0.073	0.453
Compound_425	OCCOCCNc1cccc2c1cccc2	0.511	0.451	0.967	0.441	0.281	0.215	0.045	0.127	0.426	0.175	0.708
Compound_426	CCCCN(c1ccccc1)CCCl	0.895	0.502	0.416	0.555	0.775	0.155	0.832	0.978	0.763	0.973	0.833
Compound_427	CC(CCCCCCOC(=O)C=CC(=O)OCCCCCCC(C)C)C	0.986	0.065	0.708	0.769	0.79	0.541	0.998	0.988	0.607	1.0	0.917
Compound_428	OC1CC[NH2+]CC1	0.003	0.171	0.06	0.38	0.004	0.013	0.0	0.138	0.069	0.009	0.056
Compound_429	CC(CCCCCc1c(O)ccc(c1CCCCCC(C)C)O)C	0.856	0.326	0.874	0.594	0.686	0.151	0.715	0.858	0.195	0.958	0.352
Compound_430	COc1ccc(cc1)NC(=O)CC#N	0.459	0.289	0.853	0.601	0.416	0.286	0.084	0.432	0.541	0.015	0.298
Compound_431	NC(=N)SCc1ccccc1	0.3	0.313	0.321	0.543	0.066	0.38	0.736	0.591	0.443	0.492	0.242
Compound_432	OC(=O)CON=C(C)C	0.225	0.119	0.053	0.256	0.085	0.128	0.929	0.111	0.151	0.09	0.695
Compound_433	Nc1ccc(cc1)N=Nc1ccc(cc1)N	0.992	0.824	0.992	0.725	0.427	0.975	0.978	0.991	0.964	0.972	0.93
Compound_434	O=C(/C=C/c1ccccc1)/C=C/c1ccccc1	0.755	0.702	0.873	0.773	0.254	0.765	0.997	0.725	0.961	0.998	0.968
Compound_435	CCCSC(=S)NCC	0.061	0.084	0.117	0.4	0.043	0.098	0.002	0.076	0.613	0.997	0.54
Compound_436	O=C(N=Nc1ccccc1)NNc1ccccc1	0.543	0.759	0.984	0.416	0.28	0.528	0.822	0.253	0.529	0.894	0.311
Compound_437	CCCCCc1ccccc1	0.81	0.115	0.443	0.557	0.082	0.08	0.984	0.926	0.88	0.998	0.434
Compound_438	BrC(c1cccc(c1)Oc1ccccc1)Br	0.733	0.759	0.903	0.749	0.546	0.67	0.997	0.905	0.561	0.997	0.991
Compound_439	ClC(c1cccc(c1)Oc1ccccc1)Cl	0.797	0.757	0.903	0.749	0.818	0.86	0.937	0.905	0.411	0.997	0.993
Compound_440	Clc1cc(N(=O)=O)c(c(c1)N(=O)=O)N	0.968	0.315	0.937	0.682	0.584	0.116	0.987	0.98	0.742	0.999	0.804
Compound_441	CN1CCC(CC1)n1[nH]c(c(c1=O)Cc1ccccc1)c1ccccc1	0.411	0.667	0.056	0.246	0.048	0.671	0.002	0.039	0.411	0.001	0.073
Compound_442	NCCNCc1ccccc1O	0.023	0.202	0.089	0.345	0.011	0.046	0.002	0.106	0.098	0.01	0.044
Compound_443	OCCCC#C	0.74	0.233	0.105	0.446	0.055	0.217	0.924	0.2	0.168	0.206	0.639
Compound_444	CC(=O)Nc1ccc(cc1)Cl	0.836	0.374	0.852	0.774	0.242	0.499	0.999	0.181	0.746	0.976	0.434
Compound_445	CCOc1ccc(cc1)NC(=O)C(O)C	0.255	0.35	0.092	0.477	0.173	0.15	0.103	0.006	0.16	0.016	0.177
Compound_446	CCCc1ccncc1c1ccccc1	0.325	0.554	0.602	0.745	0.034	0.338	0.002	0.489	0.919	0.15	0.472
Compound_447	O=C1CC(CC(=O)O1)c1ccc(cc1)Cl	0.682	0.436	0.603	0.586	0.397	0.279	0.962	0.937	0.437	0.067	0.341
Compound_448	CC(=O)N1CCNC1=O	0.048	0.261	0.071	0.221	0.022	0.014	0.0	0.048	0.539	0.004	0.185
Compound_449	CC(=O)N1CCNC1=S	0.041	0.276	0.7	0.335	0.009	0.067	0.001	0.21	0.642	0.094	0.163
Compound_450	CC(CC(c1ccc2c(c1)Sc1c(N2)cc(cc1)C(CC(C)(C)C)(C)C)(C)C)(C)C	0.448	0.619	0.387	0.481	0.882	0.602	0.843	0.057	0.761	0.965	0.596
Compound_451	C1CCC(CC1)NCc1c[nH]c2c1cccc2	0.184	0.329	0.716	0.355	0.348	0.697	0.127	0.381	0.405	0.074	0.318
Compound_452	Clc1cccc2c1[nH]cc2	0.76	0.516	0.856	0.536	0.455	0.648	0.05	0.763	0.957	0.969	0.68
Compound_453	O=N(=O)c1ccc(cc1)NN=Nc1ccc(cc1)N=Nc1ccccc1	0.915	0.574	0.996	0.62	0.802	0.982	0.978	0.964	0.424	0.981	0.936
Compound_454	Clc1ccc(cc1N=C=O)Cl	0.834	0.533	0.874	0.707	0.311	0.41	0.999	0.894	0.916	0.981	0.857
Compound_455	CCOc1ccc(cc1Cl)Cl	0.781	0.188	0.882	0.747	0.177	0.357	0.8	0.657	0.646	0.995	0.852
Compound_456	CCCCCCCCOC(=O)c1ccccc1C(=O)O	0.87	0.141	0.266	0.415	0.193	0.095	0.976	0.089	0.62	0.808	0.843
Compound_457	CC(=O)Nc1ccc(cc1N(=O)=O)c1ccccc1	0.917	0.614	0.843	0.695	0.656	0.187	0.959	0.928	0.777	0.957	0.462
Compound_458	CCCCC=CCCCCCCCC=O	0.99	0.063	0.268	0.594	0.217	0.22	0.999	0.956	0.797	1.0	0.87
Compound_459	O=C(CCC(=O)C)OCCc1ccccc1	0.481	0.145	0.394	0.663	0.078	0.065	0.979	0.581	0.549	0.939	0.473
Compound_460	NNc1ccc(cc1)C	0.594	0.325	0.876	0.637	0.161	0.821	0.99	0.942	0.758	0.79	0.252
Compound_461	OC(=O)/C=C/c1ccco1	0.435	0.199	0.439	0.343	0.051	0.155	0.969	0.815	0.596	0.255	0.525
Compound_462	CNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.796	0.77	0.975	0.604	0.684	0.652	0.573	0.665	0.723	0.993	0.832
Compound_463	N#CCCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.806	0.669	0.908	0.555	0.691	0.652	0.251	0.745	0.584	0.279	0.649
Compound_464	O=C(N1CCCCC1)N1CCCCC1	0.214	0.267	0.242	0.508	0.022	0.141	0.002	0.298	0.653	0.887	0.069
Compound_465	OCc1cc(C)ccc1C	0.403	0.151	0.615	0.537	0.038	0.092	0.886	0.202	0.727	0.287	0.462
Compound_466	CCSCCSCC	0.505	0.095	0.659	0.526	0.153	0.03	0.968	0.051	0.301	0.999	0.866
Compound_467	CCc1ccccc1NC(=S)Nc1ccccc1CC	0.605	0.552	0.59	0.507	0.357	0.952	0.991	0.442	0.918	0.935	0.585
Compound_468	CCCOC(=O)CCl	0.878	0.043	0.342	0.738	0.182	0.02	1.0	0.964	0.737	1.0	0.971
Compound_469	COc1ccc(cc1)C(C)(C)C	0.837	0.073	0.795	0.638	0.314	0.841	0.563	0.034	0.903	0.957	0.311
Compound_470	OCCSC(C)(C)C	0.411	0.178	0.019	0.499	0.095	0.041	0.951	0.564	0.37	0.158	0.669
Compound_471	C1CCC2(CC1)N=C(C(=N2)c1ccccc1)c1ccccc1	0.512	0.608	0.619	0.511	0.449	0.823	0.982	0.506	0.427	0.033	0.609
Compound_472	BrCOCCCCOCBr	0.864	0.057	0.415	0.602	0.072	0.142	0.998	0.972	0.624	0.998	0.935
Compound_473	CCOC(=O)C(=O)Nc1ccc(cc1)Cl	0.844	0.425	0.963	0.77	0.328	0.246	0.997	0.198	0.252	0.651	0.196
Compound_474	CCCCNc1nc(OCC=C)nc(n1)OCC=C	0.307	0.388	0.87	0.498	0.103	0.16	0.0	0.754	0.529	0.154	0.334
Compound_475	BrCCC(=O)OCC	0.797	0.033	0.526	0.74	0.182	0.04	0.998	0.991	0.174	1.0	0.966
Compound_476	O=c1[nH][nH]c(=O)c(c1)Cl	0.753	0.476	0.601	0.568	0.366	0.189	0.992	0.099	0.835	0.325	0.494
Compound_477	Nc1cc(OCC(=O)O)c(cc1Cl)Cl	0.278	0.39	0.33	0.476	0.26	0.52	0.972	0.147	0.544	0.176	0.664
Compound_478	CCOC(=O)C(C(=O)OCC)CCC(C)C	0.813	0.003	0.812	0.653	0.09	0.045	0.93	0.477	0.147	0.924	0.879
Compound_479	O=N(=O)c1cc(I)c(c(c1)I)N	0.95	0.184	0.962	0.697	0.338	0.257	0.981	0.973	0.602	0.995	0.671
Compound_480	CC1OCC(CO1)(Br)N(=O)=O	0.419	0.412	0.339	0.654	0.154	0.114	0.823	0.979	0.669	0.772	0.59
Compound_481	CCOC(=O)c1csc(n1)N	0.255	0.39	0.878	0.527	0.117	0.465	0.583	0.17	0.337	0.021	0.575
Compound_482	OC(=O)c1cc(Cl)nc(c1)Cl	0.421	0.205	0.821	0.433	0.303	0.194	0.967	0.649	0.638	0.084	0.191
Compound_483	C=CCSS(=O)CC=C	0.767	0.121	0.496	0.68	0.214	0.048	0.98	1.0	0.342	1.0	0.621
Compound_484	CC(=O)Nc1ccc(cc1N)N(=O)=O	0.855	0.19	0.806	0.434	0.156	0.43	0.797	0.521	0.677	0.832	0.255
Compound_485	CCCCCCCCCCCCCC(=O)NCCNCCO	0.038	0.114	0.001	0.17	0.02	0.177	0.007	0.024	0.29	0.023	0.075
Compound_486	COc1ccc(cc1I)N(=O)=O	0.982	0.247	0.904	0.724	0.579	0.367	0.991	0.954	0.41	0.996	0.872
Compound_487	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O	0.897	0.048	0.056	0.734	0.118	0.198	0.823	0.278	0.11	0.936	0.644
Compound_488	CC(=O)Nc1cccc2c1ccc(c2)O	0.682	0.819	0.867	0.544	0.53	0.526	0.894	0.948	0.725	0.88	0.797
Compound_489	Cc1ccc2c(c1)cncc2	0.685	0.583	0.932	0.603	0.026	0.225	0.003	0.381	0.948	0.911	0.836
Compound_490	NC1CCC(CC1)C(C)(C)C	0.269	0.154	0.085	0.324	0.06	0.178	0.001	0.015	0.75	0.175	0.058
Compound_491	CCCCCCCCC(=O)CCCCCCCC	0.979	0.019	0.315	0.548	0.062	0.095	1.0	0.667	0.693	1.0	0.929
Compound_492	S=C=NP(=O)(Oc1ccccc1)Oc1ccccc1	0.938	0.658	0.829	0.729	0.617	0.262	0.996	0.981	0.906	0.77	0.733
Compound_493	Clc1ccc(c(c1)N)c1n[nH]nn1	0.732	0.61	0.96	0.644	0.54	0.763	0.813	0.491	0.992	0.025	0.196
Compound_494	CCCCOc1ccc(cc1)OCC(=O)Cl	0.793	0.135	0.541	0.762	0.159	0.273	0.901	0.884	0.445	0.962	0.707
Compound_495	Oc1cc2cc(ccc2cc1O)S(=O)(=O)N	0.411	0.322	0.013	0.257	0.622	0.53	0.168	0.114	0.418	0.037	0.281
Compound_496	Oc1cccc(c1)NC(=O)c1cc2ccccc2cc1O	0.88	0.896	0.997	0.876	0.954	0.872	0.948	0.989	0.525	0.901	0.921
Compound_497	Clc1ccc(c(c1)S(=O)(=O)Cl)Cl	0.888	0.532	0.943	0.752	0.658	0.721	0.94	0.95	0.642	0.998	0.494
Compound_498	N#CSc1ccc(c(c1)N(=O)=O)N	0.904	0.181	0.887	0.656	0.5	0.481	0.743	0.999	0.629	0.998	0.896
Compound_499	Cc1nc2c(nc1C)[nH]c(=S)[nH]c2=O	0.386	0.511	0.145	0.309	0.22	0.138	0.005	0.161	0.94	0.132	0.291
Compound_500	Nc1ccc(cc1)I	0.892	0.211	0.938	0.663	0.156	0.173	0.99	0.883	0.613	0.977	0.267
Compound_501	CC(N=NC1(O)CCCCC1)(C)C	0.335	0.412	0.029	0.48	0.023	0.201	0.249	0.723	0.368	0.037	0.098
Compound_502	BrC=CBr	0.937	0.087	0.433	0.565	0.205	0.078	0.957	0.984	0.967	1.0	0.938
Compound_503	Cc1ccccc1NCc1ccccc1	0.689	0.562	0.977	0.525	0.148	0.235	0.548	0.929	0.681	0.613	0.726
Compound_504	Cc1ccc(cc1)NCc1ccccc1	0.79	0.574	0.972	0.527	0.242	0.766	0.417	0.925	0.816	0.787	0.733
Compound_505	O=Nc1c(N)n(CC(C)C)c(=O)n(c1=O)C	0.141	0.438	0.563	0.407	0.087	0.147	0.0	0.047	0.487	0.002	0.391
Compound_506	O=N(=O)c1ccc2c(c1)Cc1c2ccc(c1)N(=O)=O	0.949	0.746	0.954	0.831	0.694	0.863	0.977	0.996	0.849	1.0	0.949
Compound_507	CCCCOC(=O)C=C(C)C	0.922	0.021	0.435	0.803	0.468	0.057	0.991	0.997	0.899	0.975	0.961
Compound_508	NCCCNCCCOCCCCCCC(C)C	0.081	0.165	0.076	0.36	0.013	0.068	0.01	0.024	0.125	0.056	0.115
Compound_509	O=N(=O)c1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)N(=O)=O	0.855	0.802	0.96	0.632	0.977	0.774	1.0	0.97	0.576	0.996	0.966
Compound_510	NCC#N	0.44	0.141	0.029	0.396	0.053	0.014	0.001	0.1	0.736	0.195	0.701
Compound_511	OC(=O)COc1cc(C)cc(c1)C	0.114	0.077	0.366	0.314	0.063	0.007	0.49	0.033	0.363	0.032	0.021
Compound_512	CC(=O)OCc1ccc(cc1)Cl	0.546	0.18	0.624	0.647	0.425	0.253	0.921	0.814	0.75	0.914	0.266
Compound_513	Oc1cc2c(cc1O)oc1c(c2C)cc(c(=O)c1)O	0.802	0.731	0.969	0.604	0.727	0.272	0.423	0.994	0.709	0.088	0.522
Compound_514	CC(=O)OCc1ccc(o1)N(=O)=O	0.149	0.401	0.529	0.43	0.283	0.451	0.947	0.993	0.801	0.815	0.212
Compound_515	Clc1cc2c(OS(=O)(=O)[O-])c3ccccc3c(c2c2c1[nH]c1c([nH]2)c(Cl)cc2c1c(OS(=O)(=O)[O-])c1ccccc1c2OS(=O)(=O)[O-])OS(=O)(=O)[O-]	0.825	0.588	0.932	0.609	0.836	0.672	0.96	0.918	0.549	0.786	0.584
Compound_516	Cc1cc(C)nc(c1)N	0.267	0.276	0.708	0.556	0.051	0.48	0.008	0.613	0.695	0.093	0.012
Compound_517	O=C(c1ccccc1)CCCc1ccccc1	0.872	0.618	0.486	0.509	0.245	0.853	0.967	0.873	0.637	0.952	0.874
Compound_518	O=C(c1ccccc1)C1CCC1	0.911	0.148	0.382	0.531	0.228	0.622	0.896	0.186	0.412	0.982	0.567
Compound_519	O=NOC(C)(C)C	0.801	0.089	0.055	0.45	0.03	0.027	0.592	0.643	0.832	0.802	0.84
Compound_520	CCc1ccc(nc1)C=C	0.557	0.267	0.776	0.563	0.028	0.406	0.001	0.761	0.143	0.478	0.425
Compound_521	OC(=O)c1cc(Cl)c2c(c1O)cccc2	0.438	0.588	0.708	0.441	0.717	0.647	0.906	0.874	0.627	0.976	0.887
Compound_522	CCSCP(=O)(OCC)OCC	0.562	0.04	0.544	0.507	0.249	0.081	0.974	0.125	0.202	0.996	0.758
Compound_523	CCOc1cc(ccc1OCC)C(=O)O	0.158	0.137	0.287	0.313	0.591	0.151	0.584	0.113	0.08	0.75	0.222
Compound_524	COc1cc(cc(c1O)OC)C(=O)c1ccc(cc1)Cl	0.701	0.681	0.846	0.765	0.972	0.622	0.906	0.09	0.529	0.455	0.912
Compound_525	C1CNC2C(N1)NCCN2	0.022	0.305	0.043	0.349	0.015	0.006	0.0	0.027	0.255	0.062	0.059
Compound_526	CC(=O)Nc1cc(ccc1O)c1ccccc1	0.666	0.763	0.397	0.597	0.589	0.462	0.901	0.953	0.595	0.743	0.609
Compound_527	Cc1cc2CC(C)(C)CC(=O)c2c(c1)C	0.861	0.581	0.488	0.462	0.066	0.315	0.161	0.741	0.79	0.978	0.812
Compound_528	N#CC1=C(C#N)CCC1	0.958	0.456	0.482	0.539	0.484	0.056	0.989	0.987	0.761	0.985	0.98
Compound_529	CC(=O)CC(c1ccccc1)c1ccccc1	0.796	0.567	0.479	0.469	0.173	0.272	0.9	0.114	0.578	0.967	0.752
Compound_530	CN(Cc1ccccc1)CCC(=O)c1ccccc1	0.113	0.265	0.077	0.053	0.032	0.801	0.025	0.089	0.435	0.02	0.081
Compound_531	CCCCN1CCNC1=S	0.021	0.409	0.147	0.403	0.012	0.088	0.0	0.282	0.942	0.974	0.214
Compound_532	CCCCCCCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.179	0.188	0.999	0.905	1.012	1.0	0.5
Compound_533	COc1cc(cc(c1OC)OC)C(=O)OCc1cccc(n1)COC(=O)c1cc(OC)c(c(c1)OC)OC	0.368	0.731	0.899	0.548	0.892	0.774	0.88	0.437	0.578	0.163	0.933
Compound_534	OC(=O)COc1ccccc1OCC(=O)O	0.177	0.113	0.169	0.241	0.152	0.021	0.43	0.042	0.243	0.771	0.494
Compound_535	O=C(OC(C)(C)C)CC(=O)OC(C)(C)C	0.773	0.023	0.1	0.552	0.143	0.05	0.919	0.989	0.71	0.149	0.831
Compound_536	CCc1ccc(cn1)CC	0.253	0.284	0.649	0.498	0.037	0.403	0.001	0.686	0.14	0.108	0.288
Compound_537	CCOC(=O)CN(CC(=O)OCC)C	0.091	0.1	0.072	0.201	0.109	0.004	0.03	0.024	0.179	0.153	0.438
Compound_538	ICCC(C)C	0.897	0.155	0.783	0.652	0.106	0.108	0.976	0.987	0.279	0.969	0.783
Compound_539	O=C=Nc1cc(C)cc(c1)C	0.576	0.46	0.967	0.639	0.062	0.129	0.987	0.654	0.846	0.715	0.49
Compound_540	O=C1CCCC(=O)C1CC1C(=O)CCCC1=O	0.98	0.387	0.203	0.426	0.017	0.111	0.865	0.318	0.444	0.895	0.741
Compound_541	COc1ccc(c(c1Cl)Cl)Cl	0.93	0.172	0.923	0.652	0.315	0.673	0.937	0.556	0.78	0.99	0.752
Compound_542	Clc1ncnc(c1N)Cl	0.216	0.351	0.979	0.582	0.202	0.303	0.027	0.706	0.999	0.875	0.025
Compound_543	CCN(c1nc(SN(CC)CC)nc(n1)SN(CC)CC)CC	0.315	0.414	0.187	0.443	0.083	0.204	0.011	0.605	0.791	0.627	0.402
Compound_544	BrCCOCCBr	0.849	0.061	0.438	0.585	0.095	0.104	0.964	0.954	0.672	1.0	0.968
Compound_545	BrCCCCC#N	0.926	0.164	0.183	0.679	0.388	0.12	0.974	0.994	0.665	0.993	0.94
Compound_546	CC(ON=O)C	0.781	0.14	0.472	0.443	0.04	0.045	0.986	0.761	0.876	0.983	0.82
Compound_547	CC(CC(=O)N)C	0.077	0.014	0.116	0.228	0.004	0.002	0.179	0.02	0.435	0.066	0.154
Compound_548	CC(CC(=O)O)N	0.016	0.052	0.007	0.089	0.02	0.002	0.001	0.002	0.249	0.001	0.068
Compound_549	COCCOCCBr	0.815	0.107	0.497	0.594	0.129	0.068	0.983	0.851	0.674	0.988	0.93
Compound_550	CC1(C)CCCCN1	0.043	0.183	0.041	0.372	0.0	0.021	0.0	0.028	0.337	0.001	0.011
Compound_551	NC(=NCc1ccccc1)NN(=O)=O	0.348	0.269	0.325	0.44	0.051	0.65	0.019	0.306	0.587	0.344	0.657
Compound_552	OCCSCCCCCCSCCO	0.644	0.098	0.07	0.559	0.516	0.321	0.899	0.71	0.347	0.396	0.75
Compound_553	C[C@]1(O)CC[C@H](C=C1)C(O)(C)C	0.891	0.295	0.072	0.562	0.638	0.068	0.9	0.827	0.428	0.478	0.205
Compound_554	OCC1(CO)CCCC(C1O)(CO)CO	0.812	0.32	0.051	0.498	0.11	0.154	0.165	0.479	0.198	0.403	0.126
Compound_555	N#CC(c1c(C)cccc1C)c1c(C)cccc1C	0.746	0.433	0.613	0.518	0.623	0.221	0.832	0.766	0.874	0.98	0.945
Compound_556	O=Cc1c(C)[nH]c2c1cccc2	0.556	0.516	0.927	0.53	0.5	0.653	0.962	0.803	0.913	0.383	0.946
Compound_557	COc1ccc(cc1)N=C=O	0.733	0.423	0.888	0.699	0.457	0.743	0.958	0.049	0.908	0.284	0.222
Compound_558	OCCCN(CCN(CCCO)CCCO)CCO	0.013	0.056	0.137	0.126	0.058	0.04	0.002	0.336	0.066	0.181	0.199
Compound_559	COc1c(OC)ccc(c1Cl)C=O	0.657	0.185	0.471	0.68	0.589	0.69	0.461	0.016	0.587	0.931	0.458
Compound_560	CCCCN(CCCC)CCCC#N	0.349	0.234	0.043	0.135	0.173	0.08	0.011	0.409	0.672	0.971	0.867
Compound_561	Nc1cc2ccccc2cc1O	0.816	0.791	0.994	0.586	0.748	0.58	0.999	0.986	0.817	0.988	1.002
Compound_562	CCOC(=C(C#N)C#N)C	0.912	0.293	0.487	0.508	0.22	0.036	0.783	0.954	0.533	0.938	0.977
Compound_563	CCCOc1ncnc2c1[nH]cn2	0.596	0.528	0.773	0.359	0.251	0.208	0.01	0.377	0.511	0.372	0.533
Compound_564	COc1cc(c(cc1N)OC)S(=O)(=O)N	0.095	0.255	0.504	0.324	0.346	0.599	0.26	0.003	0.236	0.016	0.204
Compound_565	CSc1ncnc2c1cn[nH]2	0.128	0.629	0.983	0.465	0.434	0.685	0.003	0.719	0.793	0.075	0.491
Compound_566	O=N(=O)c1ccc(=O)[nH]c1	0.258	0.397	0.244	0.442	0.508	0.424	0.541	0.878	0.932	0.407	0.592
Compound_567	ClCCNC(=O)NC(C1CC1)C1CC1	0.205	0.2	0.165	0.356	0.687	0.399	0.003	0.904	0.652	0.176	0.484
Compound_568	NC(=Nc1nc2c([nH]1)cccc2)N	0.18	0.696	0.799	0.496	0.371	0.798	0.087	0.054	0.435	0.65	0.666
Compound_569	OCc1nnc(n1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C	0.554	0.638	0.652	0.728	0.588	0.791	0.985	0.767	0.651	0.023	0.748
Compound_570	CC(OC(=O)C)OC(=O)C	0.83	0.029	0.313	0.522	0.034	0.037	0.906	0.894	0.816	0.276	0.829
Compound_571	CCCCCc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C#N	0.953	0.493	0.423	0.715	0.948	0.486	0.996	0.814	0.681	0.947	0.929
Compound_572	CCCC(=O)Nc1ccc(cc1)OC	0.355	0.332	0.882	0.592	0.193	0.35	0.171	0.051	0.54	0.004	0.036
Compound_573	CCCC1(C)OCC(CO1)(C)C	0.811	0.216	0.201	0.523	0.071	0.098	0.967	0.743	0.749	0.987	0.526
Compound_574	Cn1nnnc1N	0.353	0.337	0.539	0.437	0.111	0.128	0.003	0.022	0.852	0.397	0.44
Compound_575	CC(=O)Nc1cc(cc(c1O)N(=O)=O)N(=O)=O	0.416	0.199	0.519	0.411	0.677	0.705	0.223	0.663	0.608	0.934	0.544
Compound_576	O=C(c1ccccc1)C1CCCC1	0.934	0.26	0.382	0.531	0.06	0.442	0.838	0.186	0.353	0.987	0.581
Compound_577	Cc1cc(C)cc(c1S(=O)(=O)n1ncnc1)C	0.375	0.305	0.647	0.678	0.146	0.444	0.204	0.03	0.577	0.732	0.451
Compound_578	CC(c1cc(cc(c1S(=O)(=O)n1cncn1)C(C)C)C(C)C)C	0.364	0.318	0.294	0.656	0.189	0.485	0.862	0.035	0.527	0.711	0.482
Compound_579	NNC(=O)c1[nH]cnc1C(=O)NN	0.254	0.297	0.826	0.343	0.311	0.663	0.001	0.723	0.542	0.026	0.292
Compound_580	ClC(=O)Cc1ccc(c(c1)O)O	0.698	0.197	0.498	0.732	0.847	0.27	0.963	0.995	0.178	0.918	0.796
Compound_581	Nc1nc2ccccc2n(=O)n1	0.179	0.554	0.855	0.643	0.273	0.319	0.048	0.145	0.919	0.862	0.714
Compound_582	NC1=NN(C(=O)C1)c1c(C)cc(cc1Cl)C	0.478	0.387	0.445	0.541	0.179	0.513	0.937	0.298	0.434	0.008	0.1
Compound_583	O=C(c1cccnc1)c1ccccc1	0.314	0.692	0.424	0.536	0.041	0.188	0.001	0.009	0.12	0.689	0.886
Compound_584	Cc1cc(Cl)nc(n1)Cl	0.678	0.214	0.865	0.567	0.435	0.416	0.767	0.962	0.197	0.459	0.025
Compound_585	COc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.742	0.845	0.988	0.777	0.967	0.88	0.998	0.587	0.61	0.478	0.983
Compound_586	Nc1cc2ccccc2cc1Br	0.979	0.692	0.99	0.644	0.639	0.624	0.997	0.954	0.932	0.999	0.816
Compound_587	CN(Cc1ccc(c(c1)CN(C)C)O)C	0.199	0.312	0.583	0.356	0.026	0.687	0.003	0.979	0.473	0.13	0.045
Compound_588	N#CCCC(C)C	0.942	0.113	0.646	0.494	0.162	0.033	0.8	0.735	0.402	0.579	0.841
Compound_589	CCC(=O)NC(=O)N	0.064	0.037	0.002	0.148	0.024	0.021	0.032	0.019	0.233	0.029	0.119
Compound_590	Nc1cccc(c1)P(=O)(O)O	0.798	0.257	0.006	0.117	0.378	0.075	0.976	-0.0	0.814	0.005	0.305
Compound_591	CCN(CCN(c1ccccc1)CCN(CC)CC)CC	0.31	0.508	0.507	0.107	0.147	0.563	0.528	0.166	0.261	0.694	0.251
Compound_592	ClCCC#N	0.918	0.162	0.168	0.653	0.487	0.15	0.987	0.991	0.781	0.958	0.942
Compound_593	CSCCCl	0.697	0.132	0.594	0.628	0.222	0.044	0.99	0.987	0.837	0.984	0.922
Compound_594	c1coc(c1)/C=N/N=C/c1ccco1	0.106	0.506	0.48	0.494	0.074	0.577	0.248	0.945	0.46	0.874	0.945
Compound_595	O=N(=O)c1ccc(c(c1)O)C	0.911	0.119	0.707	0.591	0.683	0.077	0.996	0.951	0.604	0.964	0.952
Compound_596	COC(CCCCC(OC)OC)OC	0.861	0.02	0.291	0.5	0.04	0.098	0.992	0.893	0.443	0.89	0.735
Compound_597	Nc1c(Br)cc2c(c1Br)cccc2	0.977	0.692	0.986	0.647	0.678	0.654	0.998	0.948	0.864	0.999	0.816
Compound_598	Cc1ccc(cc1)S(=O)(=O)Nc1c(Br)cc2c(c1Br)cccc2	0.313	0.402	0.411	0.358	0.694	0.655	0.962	0.956	0.409	0.991	0.597
Compound_599	Clc1cnc(nc1)N	0.247	0.213	0.873	0.536	0.116	0.104	0.028	0.111	0.725	0.547	0.015
Compound_600	CCSC#N	0.756	0.242	0.524	0.507	0.079	0.045	0.788	0.62	0.477	0.994	0.92
Compound_601	Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)C=C(/C(=N/Nc1ccccc1)/C2=O)S(=O)(=O)O	0.582	0.513	0.985	0.542	0.724	0.649	0.921	0.45	0.419	0.083	0.224
Compound_602	CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1N(=O)=O)N(=O)=O)CC	0.644	0.696	0.696	0.557	0.65	0.578	0.242	0.512	0.564	0.949	0.691
Compound_603	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(I)cc(cc1N(=O)=O)N(=O)=O)CC	0.778	0.604	0.824	0.565	0.717	0.461	0.103	0.748	0.579	0.982	0.612
Compound_604	CCN(c1ccc(cc1)C(=O)O)CC	0.273	0.63	0.32	0.362	0.081	0.524	0.207	0.715	0.303	0.017	0.307
Compound_605	CC(=O)NC(=C)C(=O)O	0.057	0.156	0.015	0.121	0.328	0.003	0.348	0.068	0.272	0.356	0.591
Compound_606	[NH3+]CCCOCCOC	0.077	0.126	0.123	0.438	0.031	0.032	0.005	0.124	0.678	0.12	0.392
Compound_607	CCCCC/C=C/C(OCC)OCC	0.958	0.069	0.466	0.613	0.357	0.407	0.998	0.982	0.696	1.0	0.929
Compound_608	O=Cc1cccc(n1)C=O	0.505	0.163	0.692	0.51	0.235	0.447	0.938	0.979	0.641	0.576	0.794
Compound_609	NC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)N	0.926	0.219	0.292	0.433	0.444	0.063	0.428	0.172	0.222	0.859	0.351
Compound_610	BrCCc1ccc(cc1)S(=O)(=O)O	0.58	0.369	0.698	0.405	0.831	0.491	0.996	0.876	0.314	0.742	0.145
Compound_611	O=C1CCC/C/1=C/CCc1ccccc1	0.798	0.379	0.843	0.668	0.105	0.386	0.85	0.876	0.45	0.999	0.904
Compound_612	CCCCCCCCC1OCCO1	0.954	0.27	0.218	0.578	0.09	0.219	0.999	0.938	0.425	0.999	0.804
Compound_613	Clc1cnc(=O)[nH]c1	0.166	0.377	0.235	0.432	0.128	0.037	0.312	0.033	0.635	0.177	0.569
Compound_614	CC(COC(=O)COc1ccccc1)C	0.141	0.117	0.599	0.713	0.124	0.025	0.622	0.805	0.491	0.935	0.053
Compound_615	CC(COC(=O)Cl)C	0.754	0.049	0.192	0.663	0.074	0.054	0.994	0.994	0.552	0.897	0.864
Compound_616	CC(COC(=O)N)C	0.312	0.068	0.02	0.277	0.035	0.033	0.177	0.008	0.283	0.017	0.16
Compound_617	CC(C1CCC(=O)CC1)C	0.977	0.158	0.154	0.454	0.059	0.013	0.725	0.049	0.452	0.994	0.488
Compound_618	CC(CON(=O)=O)C	0.751	0.1	0.155	0.498	0.031	0.037	0.969	0.467	0.57	0.567	0.478
Compound_619	CCN(C(=O)C(Cl)C)CC	0.246	0.185	0.325	0.664	0.318	0.042	0.779	0.994	0.34	0.936	0.723
Compound_620	OCC1=C(C(=O)O)N2[C@H](SC1)[C@@](C2=O)(OC)NC(=O)Cc1cccs1	0.251	0.228	0.025	0.259	0.254	0.109	0.026	0.781	0.095	0.189	0.124
Compound_621	O=C(c1cccnc1)NNS(=O)(=O)c1ccccc1	0.172	0.307	0.011	0.138	0.105	0.543	0.001	0.004	0.375	0.047	0.386
Compound_622	OC(=O)c1c(N)cccc1C(=O)O	0.333	0.329	0.632	0.257	0.187	0.106	0.921	0.036	0.511	0.013	0.571
Compound_623	Nc1ccc(c(c1)C(=O)O)C(=O)O	0.316	0.324	0.536	0.31	0.12	0.295	0.983	0.021	0.533	0.011	0.477
Compound_624	BrCC(CBr)(C)C	0.889	0.083	0.428	0.632	0.15	0.049	0.987	0.99	0.806	0.996	0.873
Compound_625	Cc1ccc(cc1NC(=O)C)N	0.296	0.227	0.426	0.416	0.094	0.174	0.821	0.01	0.812	0.077	0.337
Compound_626	COc1cc(C)c(c(c1C)C)C=O	0.612	0.187	0.483	0.605	0.112	0.792	0.712	0.03	0.965	0.84	0.66
Compound_627	COc1ccc2c(c1)nc(s2)N	0.828	0.768	0.991	0.774	0.366	0.738	0.491	0.753	0.917	0.835	0.622
Compound_628	O=C1OCC(=O)C1(C)C	0.621	0.274	0.348	0.599	0.047	0.138	0.983	0.117	0.409	0.023	0.774
Compound_629	CCCON=O	0.74	0.114	0.399	0.512	0.039	0.057	0.985	0.308	0.694	0.436	0.756
Compound_630	S=c1[nH]c(=S)c2c([nH]1)nc[nH]2	0.154	0.575	0.215	0.406	0.216	0.874	0.001	0.511	0.624	0.609	0.728
Compound_631	OC(=O)c1cccc(c1N(=O)=O)C	0.714	0.135	0.24	0.375	0.147	0.16	0.914	0.912	0.587	0.929	0.813
Compound_632	NCCOCCCN	0.047	0.09	0.033	0.362	0.016	0.008	0.002	0.011	0.296	0.116	0.241
Compound_633	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(CO)CO	0.89	0.06	0.107	0.724	0.155	0.219	0.886	0.575	0.099	0.677	0.765
Compound_634	COc1cc(C=O)cc(c1O)I	0.78	0.151	0.274	0.651	0.537	0.323	0.64	0.092	0.345	0.848	0.587
Compound_635	CC(CCON(=O)=O)C	0.75	0.069	0.51	0.488	0.027	0.03	0.977	0.362	0.058	0.161	0.464
Compound_636	[O-]c1nc(nc(n1)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1	0.528	0.55	0.105	0.503	0.06	0.369	0.001	0.338	0.729	0.04	0.296
Compound_637	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@H]([C@@H]([C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)O)O)O)O	0.784	0.193	0.056	0.732	0.347	0.162	0.875	0.621	0.198	0.878	0.297
Compound_638	C=CCN(C1CCCCC1)CC=C	0.651	0.319	0.042	0.156	0.202	0.398	0.028	0.352	0.229	0.951	0.494
Compound_639	O=C1CCn2c(=N1)cccc2	0.344	0.596	0.354	0.631	0.19	0.689	0.004	0.902	0.159	0.053	0.178
Compound_640	CCCSc1ccc(c(c1)N(=O)=O)N	0.874	0.251	0.953	0.624	0.566	0.512	0.876	0.971	0.462	0.99	0.819
Compound_641	CN1C(=O)c2c(C1=O)cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)C)(C)C	0.583	0.74	0.807	0.586	0.915	0.852	0.993	0.324	0.569	0.603	0.853
Compound_642	CCOCCOC(=O)C(C)C	0.81	0.034	0.438	0.635	0.146	0.031	0.98	0.088	0.271	0.885	0.756
Compound_643	CCN(C(=S)SCC(=O)O)CC	0.05	0.128	0.075	0.337	0.055	0.203	0.063	0.446	0.448	0.677	0.518
Compound_644	Nc1n(C)c(=O)n(c(=O)c1N)C	0.151	0.243	0.245	0.367	0.118	0.033	0.002	0.027	0.592	0.002	0.244
Compound_645	CCOC(=O)Cc1ccncc1	0.232	0.227	0.383	0.567	0.01	0.044	0.092	0.083	0.435	0.147	0.575
Compound_646	CC(=O)Oc1ccc2c(c1)CCC2	0.498	0.428	0.445	0.652	0.671	0.086	0.76	0.876	0.802	0.97	0.262
Compound_647	N#CCCCC#N	0.925	0.245	0.183	0.53	0.188	0.046	0.954	0.975	0.754	0.968	0.892
Compound_648	CCCCON=O	0.739	0.107	0.223	0.54	0.031	0.045	0.991	0.513	0.735	0.463	0.755
Compound_649	CCCC(=O)c1ccc(c(c1)OC)OC	0.643	0.231	0.639	0.547	0.238	0.592	0.83	0.327	0.382	0.741	0.444
Compound_650	O=Nc1c(N)[nH]c(=O)[nH]c1=O	0.146	0.351	0.549	0.466	0.244	0.055	0.004	0.099	0.755	0.006	0.5
Compound_651	COC(=O)c1c(C)[nH]c2c1c1CN(CCN3CCOCC3)COc1cc2	0.415	0.786	0.724	0.204	0.637	0.673	0.587	0.338	0.27	0.448	0.73
Compound_652	CCCCCSc1ncnc2c1[nH]cn2	0.474	0.488	0.637	0.402	0.438	0.704	0.003	0.679	0.481	0.771	0.522
Compound_653	N#Cc1c(C)cc(=O)[nH]c1O	0.442	0.454	0.159	0.47	0.686	0.113	0.4	0.055	0.654	0.02	0.569
Compound_654	NC(=N)SCc1ccc(cc1)Cl	0.331	0.305	0.135	0.552	0.273	0.645	0.905	0.407	0.406	0.28	0.169
Compound_655	C=CC(=O)Oc1ccc(cc1)C(c1ccccc1)(C)C	0.819	0.584	0.905	0.766	0.962	0.93	0.984	0.97	0.706	0.971	0.354
Compound_656	CCOC(=O)Cc1ccc(cc1)N(=O)=O	0.526	0.305	0.725	0.592	0.269	0.199	0.997	0.368	0.334	0.908	0.701
Compound_657	CCCCCCC(=O)C(C)C	0.98	0.024	0.203	0.507	0.042	0.013	0.963	0.195	0.154	1.0	0.905
Compound_658	CCCCCCCCc1ccc2c(c1)CCc1c2ccc(c1)C(=O)CCC	0.91	0.594	0.643	0.711	0.269	0.941	0.864	0.952	0.543	1.0	0.958
Compound_659	COc1ccc(cc1)C(=O)Oc1ccccc1C(=O)C	0.654	0.75	0.793	0.714	0.832	0.623	0.994	0.029	0.789	0.035	0.653
Compound_660	CCCCCCOCCCC	0.854	0.079	0.176	0.615	0.052	0.101	0.988	0.913	0.771	1.0	0.849
Compound_661	COc1ccc(cn1)N(=O)=O	0.698	0.402	0.897	0.523	0.123	0.101	0.026	0.461	0.405	0.745	0.443
Compound_662	NNC(=O)CSCC(=O)NN	0.342	0.088	0.674	0.34	0.175	0.158	0.021	0.045	0.48	0.051	0.368
Compound_663	Clc1cccc(c1)Nc1ccc2c(c1)cccc2	0.986	0.716	0.965	0.6	0.971	0.935	0.999	0.989	0.744	1.0	0.962
Compound_664	CCCCCCCCCCCCCCCCI	0.99	0.109	0.309	0.704	0.329	0.452	1.0	0.997	0.885	1.0	0.813
Compound_665	O=C1c2ccccc2C(c2c1cccc2)(C)C	0.9	0.704	0.9	0.639	0.44	0.897	0.724	0.786	0.838	0.972	0.97
Compound_666	CC(N(=O)=O)(Br)C	0.753	0.095	0.386	0.638	0.185	0.084	0.992	0.997	0.873	0.95	0.851
Compound_667	CCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCC	0.771	0.497	0.98	0.608	0.678	0.78	0.971	0.022	0.356	0.971	0.744
Compound_668	NNC(=O)Cc1c[nH]c2c1cccc2	0.097	0.532	0.998	0.358	0.229	0.654	0.059	0.766	0.678	0.013	0.296
Compound_669	CCC(C(=O)OC(=O)C(CC)CC)CC	0.695	0.02	0.156	0.504	0.079	0.007	0.961	0.873	0.472	0.46	0.867
Compound_670	CC(c1ccc(c(c1)C1CCCCC1)O)(C)C	0.757	0.421	0.296	0.656	0.815	0.992	0.168	0.503	0.786	0.988	0.608
Compound_671	Clc1ccc(cc1)OC(C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C)(C)C	0.217	0.678	0.023	0.439	0.193	0.455	0.006	0.144	0.115	0.398	0.431
Compound_672	CCCCCCCCCCCCCCCCNCCNCCCCCCCCCCCCCCCC	0.12	0.067	0.037	0.451	0.059	0.254	0.061	0.137	0.511	0.833	0.154
Compound_673	ClCCCCCBr	0.955	0.068	0.313	0.647	0.384	0.114	0.998	0.966	0.12	1.0	0.96
Compound_674	Clc1nc(Cl)c2c(n1)nc[nH]2	0.488	0.574	0.787	0.385	0.361	0.727	0.007	0.587	0.643	0.632	0.138
Compound_675	O=C(C(C)C)OC1CCC(CC1)C(C)(C)C	0.922	0.233	0.055	0.437	0.293	0.084	0.725	0.571	0.289	0.989	0.301
Compound_676	CCCCCCCOC(=O)CCCC	0.794	0.003	0.251	0.736	0.074	0.02	0.995	0.649	0.427	0.998	0.912
Compound_677	CCCCCCCCOC(=O)CCCC	0.871	0.003	0.251	0.736	0.095	0.028	0.998	0.649	0.46	0.998	0.912
Compound_678	CCCCC(=O)OCCCc1ccccc1	0.7	0.1	0.402	0.723	0.092	0.044	0.991	0.71	0.399	0.996	0.666
Compound_679	CCCCCCCCCOC(=O)c1ccccc1	0.851	0.075	0.542	0.639	0.131	0.279	0.997	0.364	0.912	0.995	0.729
Compound_680	NC1CCCCCC1	0.158	0.094	0.102	0.377	0.109	0.112	0.002	0.01	0.659	0.75	0.074
Compound_681	NC1CCCCCCC1	0.297	0.084	0.102	0.377	0.046	0.208	0.001	0.01	0.593	0.75	0.434
Compound_682	O=C1OCC(=C1)C1C(O)CC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O	0.961	1.0	0.006	0.799	0.953	0.74	0.92	0.949	0.95	0.714	0.867
Compound_683	C1CCN(CC1)CCc1ccccn1	0.076	0.415	0.06	0.062	0.051	0.699	0.01	0.514	0.574	0.365	0.082
Compound_684	C/C=C(/C(=O)N1CCCCC1)\C	0.376	0.307	0.734	0.66	0.017	0.033	0.003	0.818	0.687	0.666	0.083
Compound_685	COC(=O)c1cccc(n1)C(=O)OC	0.484	0.217	0.53	0.466	0.243	0.153	0.874	0.619	0.637	0.044	0.397
Compound_686	CCOC(=O)C1CCCC1	0.746	0.126	0.38	0.641	0.059	0.041	0.985	0.685	0.182	0.998	0.869
Compound_687	CCCCCCC(=O)OCc1ccccc1	0.593	0.075	0.502	0.615	0.056	0.039	0.977	0.951	0.152	0.995	0.729
Compound_688	CCCCCCCCCCOC(=O)C(C)C	0.931	0.012	0.144	0.713	0.101	0.026	0.995	0.746	0.356	0.996	0.89
Compound_689	O=CC(=C)Cc1ccc2c(c1)OCO2	0.782	0.318	0.975	0.554	0.194	0.707	0.985	0.934	0.286	0.978	0.845
Compound_690	CCCCOc1ncnc2c1[nH]cn2	0.649	0.544	0.637	0.4	0.247	0.21	0.01	0.414	0.53	0.627	0.549
Compound_691	CCCCCCCC(=O)c1ccc2c(c1)CCc1c2ccc(c1)CCCCCC	0.887	0.594	0.643	0.711	0.269	0.941	0.864	0.952	0.465	1.0	0.958
Compound_692	BrCCCCC(=O)OC	0.592	0.023	0.296	0.737	0.122	0.022	0.998	0.993	0.329	0.941	0.943
Compound_693	COC(=O)Cc1c(Cl)cccc1Cl	0.486	0.157	0.559	0.604	0.548	0.129	0.998	0.848	0.363	0.792	0.231
Compound_694	O=C=NCc1cccc(c1)NC(=O)OCCOC(=O)C=C	0.831	0.607	0.969	0.772	0.252	0.819	0.199	0.973	0.742	0.253	0.614
Compound_695	CC(C(N(C)C)C(C)C)C	0.36	0.094	0.051	0.194	0.028	0.073	0.001	0.637	0.363	0.939	0.484
Compound_696	CC(CN(C(C(C)C)C(C)C)CC(C)C)C	0.283	0.191	0.128	0.101	0.025	0.239	0.001	0.321	0.678	0.929	0.425
Compound_697	O=C(COc1ccccc1)OCCc1ccccc1	0.068	0.535	0.728	0.7	0.473	0.255	0.999	0.967	0.729	0.98	0.646
Compound_698	CCCCCCCCN(c1ccc(cc1)OC)CCCCCCCC	0.654	0.447	0.408	0.594	0.423	0.944	0.338	0.693	0.99	0.34	0.596
Compound_699	COC(=O)CCC(=O)CC(=O)OC	0.58	0.017	0.327	0.511	0.088	0.109	0.994	0.903	0.412	0.173	0.805
Compound_700	CCCCCCCC(=O)OC(C)(C)C	0.893	0.036	0.11	0.613	0.066	0.015	0.91	0.926	0.341	0.998	0.815
Compound_701	O=C(Cc1ccccc1)OCc1ccc2c(c1)OCO2	0.452	0.564	0.951	0.557	0.634	0.659	0.998	0.918	0.279	0.995	0.974
Compound_702	OCCNc1nc(NCCO)nc(n1)Cl	0.195	0.286	0.359	0.432	0.025	0.018	0.0	0.16	0.654	0.014	0.365
Compound_703	O=N(=O)c1ccc(cc1)C1CCCCC1	0.977	0.213	0.458	0.523	0.662	0.74	0.997	0.964	0.545	0.998	0.858
Compound_704	CCCCNC(=NN(=O)=O)N	0.052	0.082	0.231	0.411	0.017	0.165	0.0	0.764	0.526	0.212	0.566
Compound_705	Clc1ccc2c(c1)c1cc(Cl)cc(c1o2)Cl	0.725	0.623	0.956	0.58	0.464	0.678	0.949	0.806	0.642	0.999	0.97
Compound_706	CCOc1ccc(cc1)C=C	0.866	0.29	0.794	0.676	0.185	0.63	0.67	0.985	0.408	0.989	0.432
Compound_707	COC(=O)c1ccccc1SSc1ccccc1C(=O)OC	0.841	0.508	0.771	0.544	0.616	0.761	0.996	0.018	0.803	0.636	0.727
Compound_708	BrCCN(C)C	0.314	0.15	0.003	0.18	0.055	0.03	0.014	0.958	0.433	0.207	0.626
Compound_709	C=CCCCCCCCCC(=O)OC(C)C	0.937	0.026	0.444	0.635	0.379	0.018	0.995	0.991	0.264	1.0	0.815
Compound_710	BrCCCN1C(=O)c2c(C1=O)cccc2	0.419	0.572	0.469	0.667	0.113	0.524	0.074	0.97	0.557	0.353	0.534
Compound_711	O=N(=O)c1cccc(c1C)O	0.919	0.119	0.83	0.664	0.531	0.096	0.991	0.996	0.584	0.964	0.952
Compound_712	CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C	0.864	0.669	0.12	0.228	0.63	0.956	0.283	0.086	0.296	0.03	0.147
Compound_713	N#CC1(CCN(CC1)C)c1cccc(c1)OC	0.146	0.43	0.058	0.242	0.132	0.126	0.0	0.085	0.404	0.002	0.597
Compound_714	OC(=O)C(=O)Cc1ccccc1N(=O)=O	0.426	0.156	0.376	0.346	0.038	0.098	0.994	0.736	0.262	0.161	0.665
Compound_715	O[C@@H]1[C@@H](COC(=O)c2ccccc2)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	0.766	0.373	0.089	0.42	0.052	0.132	0.1	0.023	0.341	0.237	0.876
Compound_716	N#Cc1ccc(cc1)CC(=O)O	0.084	0.151	0.083	0.271	0.438	0.042	0.981	0.095	0.498	0.002	0.304
Compound_717	Cc1ccncc1Oc1ccccc1	0.253	0.628	0.698	0.587	0.056	0.204	0.002	0.045	0.788	0.941	0.887
Compound_718	OC(=O)C[C@H]1CC[C@H]2C[C@H]1C2(C)C	0.754	0.408	0.013	0.157	0.585	0.572	0.434	0.254	0.135	0.957	0.305
Compound_719	Nc1ccc(c2c1cccc2)N=Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N=Nc1ccc(c2c1cccc2)N	0.869	0.477	0.984	0.404	0.824	0.73	0.855	0.826	0.495	0.113	0.107
Compound_720	CCCCCCCC(=O)C(C)C	0.979	0.024	0.203	0.507	0.042	0.013	0.963	0.195	0.261	1.0	0.905
Compound_721	O=C(C(=C)C)OCCOP(=O)(N(C)C)N(C)C	0.822	0.146	0.487	0.643	0.581	0.157	0.573	0.703	0.874	0.857	0.651
Compound_722	COC(=O)C(C(C(=O)OC)C(=O)OC)C(=O)OC	0.829	0.017	0.308	0.5	0.121	0.055	0.837	0.949	0.807	0.131	0.822
Compound_723	CC(=O)Nc1cc(cc(c1)N(=O)=O)C(=O)O	0.266	0.238	0.137	0.362	0.064	0.184	0.04	0.437	0.471	0.686	0.166
Compound_724	COc1cccc2c1nc(s2)N	0.827	0.783	0.992	0.664	0.258	0.751	0.182	0.795	0.874	0.883	0.578
Compound_725	COC(=NC(C)C)NC(C)C	0.073	0.09	0.43	0.441	0.017	0.109	0.0	0.466	0.063	0.258	0.238
Compound_726	Cc1c(C)c(N(=O)=O)c(c(c1N(=O)=O)C)C	0.871	0.258	0.659	0.497	0.051	0.334	0.994	0.493	0.795	0.997	0.892
Compound_727	Cc1cc(Cl)c(c(c1)N(=O)=O)N	0.896	0.181	0.979	0.706	0.68	0.119	0.998	0.985	0.768	0.999	0.785
Compound_728	CC(=O)c1ccc(c(c1)N(=O)=O)Cl	0.969	0.211	0.777	0.694	0.454	0.186	0.997	0.96	0.468	0.998	0.857
Compound_729	CC1(C)CC(c2c1cc(Sc1cc3c(cc1O)C(CC3(C)C)(C)C)c(c2)O)(C)C	0.712	0.583	0.581	0.649	0.789	0.716	0.227	0.887	0.608	0.999	0.954
Compound_730	CC1(C)CC(c2c1cc(Cc1cc3c(cc1O)C(CC3(C)C)(C)C)c(c2)O)(C)C	0.912	0.629	0.674	0.628	0.925	0.967	0.203	0.99	0.764	0.998	0.822
Compound_731	CC(C(c1cc2c(cc1O)C(CC2(C)C)(C)C)c1cc2c(cc1O)C(CC2(C)C)(C)C)C	0.877	0.635	0.332	0.591	0.928	0.966	0.248	0.954	0.726	0.999	0.964
Compound_732	ClC(c1nc2c([nH]1)cccc2)Cl	0.25	0.629	0.999	0.562	0.621	0.746	0.44	0.833	0.414	0.71	0.696
Compound_733	CC(=O)OCCN1C(=O)c2c(C1=O)cccc2	0.243	0.586	0.312	0.622	0.036	0.105	0.494	0.103	0.488	0.098	0.334
Compound_734	CC(=O)Nc1ccc(cc1C(=O)O)N	0.178	0.339	0.078	0.225	0.073	0.082	0.242	0.018	0.555	0.006	0.154
Compound_735	OB(c1ccc(cc1)Br)O	0.954	0.16	0.745	0.635	0.673	0.667	0.998	0.382	0.747	0.934	0.715
Compound_736	Nc1nnnn1c1ccccc1	0.407	0.488	0.868	0.477	0.147	0.585	0.128	0.021	0.921	0.161	0.493
Compound_737	CCOC(=O)C(C(=O)OCC)OC(=O)C	0.851	0.06	0.647	0.657	0.069	0.085	0.948	0.212	0.285	0.67	0.864
Compound_738	CCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)N(C)C	0.207	0.523	0.554	0.397	0.142	0.836	0.84	0.164	0.284	0.925	0.275
Compound_739	ClC(C(=O)N(C)C)Cl	0.463	0.107	0.349	0.61	0.281	0.163	0.864	0.996	0.455	0.922	0.749
Compound_740	CC(Cc1ccc(cc1)Cl)(O)C	0.137	0.149	0.65	0.619	0.329	0.235	0.952	0.241	0.396	0.164	0.305
Compound_741	Cc1cc(Br)c(cc1C)C	0.92	0.11	0.721	0.651	0.603	0.688	0.968	0.53	0.718	0.999	0.243
Compound_742	BrCC(=O)C(C)(C)C	0.889	0.044	0.435	0.66	0.576	0.1	0.879	0.996	0.351	0.984	0.934
Compound_743	CN(Cc1c(O)ccc2c1oc(=O)cc2C)CC(=O)O	0.173	0.652	0.354	0.387	0.161	0.201	0.091	0.687	0.14	0.126	0.08
Compound_744	Nc1ccc(nn1)Cl	0.463	0.34	0.813	0.529	0.077	0.316	0.433	0.204	0.939	0.061	0.007
Compound_745	O=N(=O)c1cccnc1Cl	0.47	0.289	0.69	0.488	0.248	0.111	0.625	0.86	0.92	0.985	0.876
Compound_746	CCOC(=O)N1CCN(CC1)C(=O)OCC	0.08	0.285	0.356	0.615	0.015	0.032	0.007	0.481	0.271	0.722	0.434
Compound_747	COc1ccc(cc1)NC=O	0.679	0.338	0.977	0.786	0.238	0.626	0.023	0.169	0.797	0.144	0.191
Compound_748	Nc1ccc(cc1)S(=O)(=O)C	0.583	0.109	0.791	0.496	0.113	0.226	0.395	0.073	0.338	0.615	0.151
Compound_749	N#CCc1[nH]nc(c1C#N)N	0.157	0.355	0.413	0.467	0.509	0.621	0.013	0.118	0.771	0.027	0.657
Compound_750	N#CCN1CCCCCC1	0.628	0.275	0.025	0.138	0.235	0.252	0.045	0.639	0.594	0.872	0.842
Compound_751	c1ccc(cc1)c1oc(c2c1cccc2)c1ccccc1	0.814	0.698	0.998	0.845	0.427	0.823	0.997	0.935	0.942	0.994	0.931
Compound_752	CCCCOC(=O)CCCC(=O)C	0.703	0.019	0.223	0.731	0.003	0.024	0.978	0.397	0.479	0.991	0.904
Compound_753	O=c1nc(N)c2c(n1)[nH][nH]c2	0.152	0.433	0.328	0.535	0.329	0.64	0.003	0.072	0.669	0.0	0.365
Compound_754	OCCP(=O)(OC)OC	0.613	0.041	0.061	0.461	0.335	0.301	0.367	0.428	0.289	0.083	0.423
Compound_755	CSCC[C@@H](C(=O)O)NC(=O)CCC	0.009	0.056	0.024	0.232	0.193	0.007	0.001	0.053	0.278	0.028	0.084
Compound_756	CCSc1nnc(s1)NC	0.374	0.332	0.673	0.479	0.27	0.271	0.009	0.012	0.364	0.54	0.5
Compound_757	C=C1CCOC1=O	0.927	0.399	0.279	0.677	0.233	0.075	0.999	0.982	0.869	0.914	0.911
Compound_758	CCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)CC(C)C	0.239	0.501	0.786	0.324	0.013	0.026	0.034	0.353	0.392	0.902	0.113
Compound_759	CCCCCCCCc1cc(CCCCCCCC)c(c(c1)CCCCCCCC)O	0.824	0.321	0.109	0.577	0.271	0.961	0.307	0.967	0.973	0.992	0.712
Compound_760	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1S(=O)C(C2C(=O)O)(C)C	0.124	0.237	0.092	0.219	0.422	0.078	0.013	0.09	0.16	0.146	0.242
Compound_761	ClCc1ccc(cc1)NC(=O)C	0.749	0.3	0.847	0.709	0.427	0.584	0.999	0.98	0.991	0.972	0.862
Compound_762	O=C([C@@H]1CCC(=O)N1)OCC(Cl)(Cl)Cl	0.026	0.288	0.087	0.44	0.059	0.113	0.012	0.71	0.399	0.387	0.385
Compound_763	O=C([C@@H]1CCC(=O)N1)OCC(Br)(Br)Br	0.034	0.278	0.087	0.44	0.116	0.109	0.008	0.71	0.412	0.148	0.339
Compound_764	O=C1C(C)CCC(=C1O)C(C)C	0.962	0.389	0.201	0.543	0.056	0.154	0.558	0.613	0.256	0.581	0.302
Compound_765	CC(=O)Nc1c(cc(cc1Br)Br)CN(C12CC3CC(C2)CC(C1)C3)C	0.587	0.549	0.189	0.386	0.597	0.652	0.965	0.734	0.406	0.147	0.199
Compound_766	CC1=NN(C(=O)C1)c1cc(ccc1S(=O)(=O)O)S(=O)(=O)O	0.402	0.353	0.895	0.263	0.566	0.597	0.265	0.118	0.401	0.007	0.21
Compound_767	COc1cccc2c1ccc(c2)Br	0.946	0.73	0.975	0.69	0.579	0.599	0.86	0.615	0.764	0.994	0.985
Compound_768	c1ccc2c(c1)Cc1c2c2Cc3c(c2c2c1c1ccccc1C2)cccc3	0.869	0.625	0.895	0.804	0.893	0.811	0.983	0.98	0.75	0.999	0.932
Compound_769	ClCCCC(=O)Oc1ccccc1	0.654	0.15	0.476	0.774	0.708	0.09	0.831	0.616	0.061	0.6	0.631
Compound_770	COc1ccc2c(c1)ccc(c2)OC	0.922	0.767	0.958	0.742	0.45	0.411	0.986	0.328	0.709	0.962	0.936
Compound_771	COc1cc(cc(c1OC)O)c1coc2c(c1=O)c(O)c(c(c2)O)OC	0.828	0.882	0.954	0.702	0.91	0.533	0.735	0.934	0.559	0.017	0.989
Compound_772	OC(=O)Cc1cc(O)c(cc1O)CC(=O)O	0.045	0.142	0.2	0.342	0.564	0.308	0.764	0.358	0.234	0.063	0.009
Compound_773	Cc1cc(ccc1N=Nc1ccccc1)N(C)C	0.926	0.784	0.987	0.611	0.263	0.887	0.92	0.827	0.899	0.98	0.713
Compound_774	c1ccc(cc1)COCCc1ccccc1	0.268	0.572	0.591	0.579	0.233	0.826	0.991	0.236	0.87	0.996	0.905
Compound_775	C1NCc2c(C1)scc2	0.097	0.348	0.06	0.286	0.042	0.424	0.002	0.014	0.606	0.03	0.013
Compound_776	CCN(c1ccccc1)CCN1C(=O)c2c(C1=O)cccc2	0.224	0.693	0.208	0.488	0.32	0.594	0.111	0.295	0.37	0.514	0.348
Compound_777	COc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.576	0.398	0.954	0.532	0.722	0.651	0.96	0.568	0.381	0.141	0.584
Compound_778	COc1ccccc1Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N	0.577	0.776	0.904	0.639	0.776	0.26	0.997	0.17	0.489	0.666	0.989
Compound_779	COC(=O)CC(=O)c1cccnc1	0.17	0.33	0.279	0.49	0.029	0.111	0.014	0.103	0.349	0.005	0.24
Compound_780	CC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C	0.216	0.34	0.565	0.448	0.064	0.102	0.008	0.009	0.318	0.243	0.261
Compound_781	CCOc1cc(cc(c1OCC)OCC)c1nccc2c1cc(OC)c(c2)OC	0.539	0.744	0.957	0.634	0.552	0.898	0.008	0.884	0.95	0.319	0.986
Compound_782	C=CCC(C=O)(C)C	0.792	0.052	0.285	0.656	0.143	0.095	0.987	0.993	0.347	0.997	0.856
Compound_783	O=C([C@@H]1CCCN1)OC(C)(C)C	0.008	0.268	0.004	0.222	0.053	0.003	0.001	0.043	0.273	0.001	0.076
Compound_784	O=C(c1cc(O)c2c(c1O)cccc2)Oc1ccccc1	0.828	0.791	0.426	0.734	0.953	0.918	0.941	0.483	0.851	0.832	0.876
Compound_785	N#CC1CC1	0.928	0.286	0.203	0.482	0.274	0.066	0.914	0.864	0.706	0.997	0.976
Compound_786	COc1c2CN(C)CCc2cc2c1OCO2	0.053	0.636	0.224	0.068	0.024	0.307	0.011	0.008	0.57	0.033	0.48
Compound_787	O=Cc1ccccc1C(C)C	0.836	0.094	0.323	0.547	0.042	0.09	0.979	0.029	0.666	0.943	0.563
Compound_788	CCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)OC	0.564	0.371	0.653	0.594	0.5	0.489	0.99	0.974	0.545	0.762	0.927
Compound_789	Cn1c(=O)n(CC(=C)C)c(cc1=O)N	0.208	0.45	0.156	0.387	0.159	0.044	0.002	0.385	0.639	0.001	0.411
Compound_790	COc1cc(Br)c(c(c1)N(=O)=O)OC	0.878	0.26	0.824	0.724	0.534	0.652	0.999	0.934	0.648	0.992	0.907
Compound_791	COc1c(Sc2ccc(cc2)C)cc(cc1N(=O)=O)OC	0.609	0.589	0.9	0.724	0.676	0.649	0.995	0.736	0.527	0.994	0.955
Compound_792	NNc1c(C)cc(cc1Cl)C	0.453	0.286	0.865	0.654	0.353	0.67	0.999	0.934	0.827	0.714	0.252
Compound_793	CCn1c2cc3nc4c(oc3cc2c2c1cccc2)c(Cl)c1c(c4Cl)oc2c(n1)cc1c(c2)c2ccccc2n1CC	0.722	0.607	0.939	0.617	0.725	0.655	0.995	0.618	0.52	0.955	0.826
Compound_794	Oc1c(cc2c(c1C1CCCC1)C(C)(C)CC2(C)C)C1CCCC1	0.653	0.381	0.057	0.584	0.734	0.855	0.116	0.876	0.67	0.99	0.53
Compound_795	Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)/C=C/c1ccc(cc1)/C=C/c1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C	0.933	0.705	0.832	0.622	0.986	0.986	0.997	0.915	0.926	0.996	0.839
Compound_796	Cc1cc(C2CCCC2)c(c(c1C1CCCC1)Sc1c(C2CCCC2)c(C)cc(c1O)C1CCCC1)O	0.598	0.525	0.342	0.651	0.706	0.664	0.268	0.087	0.605	0.896	0.792
Compound_797	Cc1c(cc(c(c1Cc1c(C)c(cc(c1O)C1CCCC1)C1CCCC1)O)C1CCCC1)C1CCCC1	0.777	0.597	0.246	0.588	0.827	0.751	0.381	0.795	0.782	0.731	0.55
Compound_798	Cc1cc(C2CCCC2)c(c(c1C1CCCC1)Cc1c(C2CCCC2)c(C)cc(c1O)C1CCCC1)O	0.752	0.624	0.246	0.619	0.827	0.751	0.381	0.829	0.672	0.91	0.596
Compound_799	Oc1c(cc(cc1C1CCCC1)C(C)(C)C)Sc1cc(cc(c1O)C1CCCC1)C(C)(C)C	0.554	0.425	0.181	0.612	0.685	0.751	0.165	0.281	0.701	0.993	0.852
Compound_800	COC(=O)c1ccc(cc1)COC(=O)c1ccc(cc1)C	0.616	0.576	0.874	0.585	0.29	0.758	0.973	0.009	0.601	0.155	0.842
Compound_801	Nc1ccc(c(c1)Cl)N1CCOCC1	0.479	0.411	0.808	0.492	0.311	0.412	0.179	0.995	0.637	0.421	0.432
Compound_802	CC1CCC(CC1)C(CC(=O)C)(C)C	0.978	0.117	0.408	0.414	0.101	0.037	0.353	0.086	0.471	0.994	0.475
Compound_803	O=N(=O)c1c(O)ccc2c1cccc2	0.96	0.791	0.965	0.6	0.914	0.789	0.999	0.998	0.648	0.998	0.977
Compound_804	S=C=Nc1cccc2c1cccc2	0.952	0.876	0.985	0.677	0.249	0.664	0.998	0.993	0.844	1.0	0.995
Compound_805	COC(=O)CC(=O)C(C)(C)C	0.735	0.015	0.322	0.51	0.092	0.05	0.972	0.931	0.406	0.05	0.828
Compound_806	NCCNc1cccc2c1cccc2	0.434	0.616	0.94	0.471	0.093	0.118	0.199	0.15	0.621	0.188	0.892
Compound_807	Clc1ccc2c(n1)nc(cc2)N1C(=O)c2c(C1=O)nccn2	0.513	0.611	0.693	0.506	0.591	0.669	0.022	0.98	0.854	0.716	0.431
Compound_808	O=C1N(c2ccc3c(n2)[nH]c(=O)cc3)C(=O)c2c1nccn2	0.514	0.742	0.654	0.411	0.16	0.42	0.002	0.924	0.823	0.037	0.348
Compound_809	O=C(OCc1ccccc1)CNC(=O)OCc1ccccc1	0.097	0.561	0.7	0.291	0.307	0.442	0.602	0.934	0.317	0.429	0.432
Compound_810	CC(CCCCCCc1ccc(c(c1)CN(C)C)O)C	0.701	0.331	0.417	0.354	0.094	0.931	0.064	0.825	0.174	0.033	0.091
Compound_811	O=C1C=CC(=O)N1c1c(=O)oc2c(c1C)ccc(c2)N(C)C	0.721	0.704	0.969	0.676	0.884	0.375	0.965	0.587	0.603	0.775	0.71
Compound_812	CCC(COC(=O)C(CC)CC)CC	0.757	0.019	0.094	0.603	0.085	0.014	0.982	0.216	0.544	0.99	0.918
Compound_813	CCOc1ccc2c(c1C(=O)Cl)cccc2	0.569	0.627	0.957	0.691	0.571	0.431	0.779	0.953	0.511	0.984	0.999
Compound_814	Nc1c(Oc2ccc(cc2)OCCc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.689	0.804	0.989	0.751	0.978	0.871	0.992	0.934	0.58	0.261	0.988
Compound_815	Nc1c(Oc2ccc(cc2)OCCOc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.615	0.776	0.994	0.761	0.977	0.863	0.99	0.928	0.568	0.55	0.983
Compound_816	CC(c1cc(C(C)C)c(cc1C(C)C)O)C	0.677	0.067	0.811	0.635	0.332	0.71	0.086	0.945	0.715	0.978	0.339
Compound_817	N#Cc1cc(ccc1/C=C/c1ccc(cc1)Cl)n1nc2c(n1)c1ccccc1cc2	0.809	0.613	0.979	0.655	0.906	0.562	0.983	0.918	0.775	0.469	0.838
Compound_818	CCN(c1nc(nc(n1)Cl)Nc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)CC	0.485	0.624	0.683	0.581	0.744	0.798	0.912	0.913	0.829	0.876	0.79
Compound_819	ClCCOc1ccc(cc1)Br	0.929	0.158	0.916	0.732	0.623	0.62	0.979	0.741	0.649	0.987	0.918
Compound_820	COC(=O)C(=C)P(=O)(OC)OC	0.925	0.156	0.303	0.561	0.489	0.087	0.998	0.996	0.877	0.987	0.669
Compound_821	CN1CC(=C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)O	0.442	0.579	0.149	0.193	0.579	0.686	0.961	0.05	0.19	0.032	0.24
Compound_822	Cc1cccc(c1)OS(=O)(=O)c1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.682	0.485	0.995	0.78	0.874	0.721	0.975	0.927	0.411	0.109	0.623
Compound_823	CCCCCCCCCCOc1ccc(cc1)C(=O)O	0.758	0.27	0.209	0.403	0.88	0.856	0.973	0.59	0.39	0.598	0.603
Compound_824	CCCCCCCC(=O)OCC(CC)C	0.894	0.012	0.122	0.666	0.064	0.015	0.993	0.574	0.389	0.997	0.905
Compound_825	CC(/C(=N/Nc1ccc(cc1)S(=O)(=O)c1ccccc1)/C)C	0.476	0.367	0.543	0.629	0.578	0.573	0.549	0.101	0.477	0.97	0.409
Compound_826	O=C/C=C/1\N(CC)c2c(C1(C)C)cc(cc2)S(=O)(=O)c1ccccc1	0.393	0.646	0.159	0.549	0.579	0.657	0.901	0.963	0.604	0.842	0.39
Compound_827	CCN1c2ccc(cc2C(/C/1=C/C=C\1/C(=O)ON=C1c1ccccc1)(C)C)S(=O)(=O)c1ccccc1	0.611	0.659	0.393	0.553	0.796	0.654	0.992	0.959	0.414	0.898	0.551
Compound_828	NCCc1c[nH]c2c1ccc(c2)F	0.131	0.351	0.401	0.403	0.319	0.649	0.015	0.071	0.532	0.007	0.127
Compound_829	Cc1cnc(c(n1)C(=O)O)C(=O)O	0.182	0.297	0.274	0.294	0.153	0.053	0.018	0.112	0.709	0.043	0.515
Compound_830	OC(=O)c1cc(O)c(c(c1Cc1c(cc(c(c1O)O)O)C(=O)O)O)O	0.905	0.648	0.122	0.345	0.908	0.487	0.983	0.59	0.547	0.263	0.047
Compound_831	CC(=O)Nc1ccccc1N(=O)=O	0.874	0.221	0.75	0.426	0.435	0.077	0.784	0.937	0.62	0.949	0.289
Compound_832	COc1ccc(c(c1)O)C(=O)C	0.904	0.184	0.867	0.725	0.775	0.738	0.397	0.008	0.503	0.079	0.377
Compound_833	ClCc1ccccc1C	0.908	0.17	0.828	0.704	0.282	0.166	0.992	0.962	0.911	0.985	0.673
Compound_834	CCCNCCOc1ccccc1	0.034	0.242	0.049	0.373	0.057	0.032	0.004	0.027	0.372	0.923	0.048
Compound_835	CCOCc1ccc(cc1)OC	0.415	0.214	0.937	0.718	0.352	0.259	0.968	0.012	0.35	0.928	0.526
Compound_836	SCCC(=O)OCCN1C(=O)N(C(C1=O)(C)C)CCOC(=O)CCS	0.081	0.492	0.072	0.564	0.312	0.296	0.016	0.571	0.363	0.029	0.521
Compound_837	OCCNc1nc(OCC=C)nc(n1)OCC=C	0.302	0.315	0.588	0.432	0.169	0.108	0.003	0.652	0.464	0.019	0.522
Compound_838	N#Cc1cc(cc(c1N=Nc1ccc(cc1NC(=O)C)N(CC)CC)I)N(=O)=O	0.801	0.674	0.94	0.625	0.609	0.552	0.575	0.908	0.596	0.96	0.666
Compound_839	Oc1c(cc(cc1C1CCCCC1)C(C)(C)C)Cc1cc(cc(c1O)C1CCCCC1)C(C)(C)C	0.763	0.531	0.081	0.589	0.974	0.994	0.702	0.55	0.887	0.99	0.645
Compound_840	COc1cc(ccc1O)[C@H]1Oc2cc(ccc2O[C@@H]1COC(=O)CCC(=O)[O-])[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1OC(=O)CCC(=O)[O-])O	0.639	0.651	0.264	0.556	0.977	0.589	0.535	0.175	0.344	0.038	0.993
Compound_841	CCCCCCCCCCN1CCCC1=O	0.882	0.423	0.294	0.524	0.021	0.167	0.193	0.092	0.723	0.944	0.546
Compound_842	Oc1cc(ccc1c1ccccc1)C(C)C	0.855	0.515	0.812	0.75	0.588	0.565	0.329	0.985	0.39	0.831	0.454
Compound_843	COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O	0.928	0.941	0.949	0.888	0.976	0.963	0.998	0.96	0.938	0.051	0.986
Compound_844	OCCN(S(=O)(=O)c1ccc(cc1)Cl)C	0.123	0.339	0.668	0.553	0.298	0.663	0.064	0.035	0.33	0.003	0.262
Compound_845	O=N(=O)c1cccc(c1C)Br	0.99	0.108	0.754	0.703	0.184	0.652	1.0	0.995	0.647	1.0	0.84
Compound_846	Cc1c(N)cccc1Br	0.885	0.176	0.944	0.585	0.127	0.653	0.99	0.98	0.813	0.985	0.165
Compound_847	COc1ccc(cc1)C=Nc1ccc(cc1)CCc1ccc(cc1)N=Cc1ccc(cc1)OC	0.326	0.738	0.754	0.681	0.989	0.994	0.798	0.074	0.667	0.817	0.627
Compound_848	N#CCCN(c1ccc(cc1)N=Nc1ncc(s1)N(=O)=O)CCCc1ccccc1	0.505	0.51	0.538	0.6	0.464	0.721	0.066	0.768	0.651	0.442	0.675
Compound_849	N#CCCN(c1ccccc1)CCCc1ccccc1	0.33	0.473	0.15	0.497	0.72	0.72	0.683	0.962	0.459	0.898	0.917
Compound_850	CCN(c1cccc(c1)NC(=O)C)CCCc1ccccc1	0.221	0.54	0.285	0.521	0.137	0.579	0.325	0.718	0.732	0.913	0.262
Compound_851	CCCCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.683	0.204	0.103	0.579	0.383	0.956	0.078	0.893	0.95	0.985	0.602
Compound_852	Oc1ccc(c(c1)C[C@]1(C)[C@@H](C)CC[C@]2([C@H]1CCC=C2C)C)O	0.939	0.687	0.468	0.682	0.946	0.862	0.074	0.983	0.52	0.999	0.977
Compound_853	CCC#CC(=O)OCC	0.743	0.151	0.718	0.619	0.084	0.761	0.997	0.441	0.511	0.803	0.754
Compound_854	CCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1	0.689	0.075	0.502	0.615	0.103	0.225	0.998	0.951	0.176	0.995	0.729
Compound_855	COc1ccccc1OC(=O)Oc1ccccc1OC	0.797	0.605	0.833	0.623	0.463	0.257	0.987	0.042	0.608	0.423	0.087
Compound_856	N#CC(=O)OCc1ccccc1	0.679	0.253	0.547	0.575	0.125	0.081	0.992	0.969	0.82	0.15	0.785
Compound_857	COCOc1ccc(cc1OC)C=O	0.511	0.204	0.77	0.614	0.163	0.618	0.85	0.043	0.495	0.655	0.332
Compound_858	COC(=O)c1ccc(cc1)COC(=O)c1ccc(cc1)C(=O)OC	0.634	0.576	0.848	0.594	0.29	0.758	0.973	0.008	0.912	0.155	0.842
Compound_859	O=C1c2cccc(c2C(=O)c2c1c(ccc2)Nc1ccc(cc1)Oc1ccccc1)Nc1ccc(cc1)Oc1ccccc1	0.7	0.722	0.953	0.69	0.98	0.903	0.992	0.97	0.815	0.857	1.001
Compound_860	COc1ccccc1OCCOc1ccccc1OC	0.208	0.425	0.833	0.594	0.666	0.427	0.97	0.032	0.558	0.818	0.804
Compound_861	CCCCCCCCCCCCCCCCCC(=O)OCCN(C(=O)CCCCCCCCCCCCCCCCC)CCO	0.203	0.091	0.138	0.682	0.058	0.466	0.704	0.321	0.266	0.159	0.176
Compound_862	NNC(=O)c1cccnc1	0.11	0.196	0.879	0.284	0.03	0.274	0.001	0.004	0.275	0.008	0.098
Compound_863	C=CS(=O)(=O)c1ccccc1	0.83	0.449	0.828	0.649	0.133	0.417	0.992	0.891	0.511	0.998	0.272
Compound_864	ClCCSc1ccccc1	0.777	0.279	0.895	0.728	0.707	0.623	0.998	0.648	0.782	0.997	0.79
Compound_865	ClCCSc1ccc(cc1)N(=O)=O	0.871	0.219	0.942	0.766	0.828	0.566	0.998	0.932	0.402	0.997	0.901
Compound_866	OCCCCCCCCCBr	0.926	0.211	0.115	0.637	0.24	0.104	0.97	0.454	0.057	0.981	0.918
Compound_867	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(N)c(=O)[nH]c1=O	0.776	0.153	0.005	0.202	0.22	0.141	0.027	0.021	0.056	0.012	0.88
Compound_868	Clc1ccc(c(n1)Cl)C(Cl)(Cl)Cl	0.805	0.324	0.454	0.662	0.393	0.789	0.969	0.958	0.189	0.983	0.32
Compound_869	CCCCCCCCCCCCCCCCCCCCCCCCC(=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_870	OC(=O)c1cccc(c1)Sc1ccccc1	0.211	0.479	0.599	0.417	0.521	0.809	0.993	0.521	0.638	0.354	0.629
Compound_871	OCCN(c1cccc(c1)NC(=O)C)CCC#N	0.442	0.263	0.019	0.405	0.213	0.083	0.001	0.578	0.404	0.006	0.5
Compound_872	Cc1cc(C)c(c(c1)O)Cl	0.832	0.133	0.687	0.615	0.757	0.196	0.581	0.366	0.806	0.958	0.675
Compound_873	CC(=O)Oc1ccccc1C(=O)Cl	0.545	0.178	0.747	0.718	0.206	0.148	0.268	0.852	0.921	0.604	0.411
Compound_874	CCCCCCCCCCNCCCN	0.264	0.096	0.019	0.43	0.02	0.06	0.001	0.088	0.624	0.865	0.2
Compound_875	Cc1ccc(c(c1)Br)C	0.954	0.119	0.624	0.665	0.522	0.806	0.996	0.45	0.727	0.998	0.246
Compound_876	Clc1cc(ccc1N1CCCC1)N(=O)=O	0.888	0.463	0.262	0.629	0.489	0.552	0.981	0.995	0.631	0.734	0.713
Compound_877	OCC(CI)O	0.625	0.195	0.075	0.5	0.206	0.335	0.844	0.285	0.141	0.228	0.558
Compound_878	Cc1ccc(c2c1cccn2)O	0.613	0.771	0.824	0.552	0.231	0.47	0.072	0.975	0.809	0.975	0.918
Compound_879	Clc1cc(ccc1N1CCOCC1)N(=O)=O	0.779	0.444	0.761	0.643	0.516	0.52	0.648	0.985	0.563	0.523	0.566
Compound_880	COC(=O)c1ccc(c(c1)S(=O)(=O)O)C(=O)OC	0.648	0.334	0.549	0.331	0.315	0.569	0.693	0.01	0.403	0.351	0.052
Compound_881	OC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2	0.511	0.481	0.348	0.283	0.847	0.794	0.979	0.49	0.475	0.055	0.64
Compound_882	O=C(c1ccccc1)NCCn1c(C)ncc1N(=O)=O	0.18	0.402	0.192	0.176	0.079	0.408	0.002	0.377	0.552	0.006	0.235
Compound_883	O=C(N[C@H](C(=O)O)CC(=O)OC(C)(C)C)OCc1ccccc1	0.07	0.296	0.039	0.257	0.099	0.073	0.088	0.978	0.412	0.007	0.194
Compound_884	C=CC(=O)OCCCCCCCCCC(C)C	1.0	0.006	0.708	0.775	0.774	0.275	0.996	0.998	0.532	1.0	0.877
Compound_885	CCP(CC)CC	0.827	0.232	0.232	0.5	0.71	0.308	0.936	0.582	0.887	0.999	0.831
Compound_886	Oc1c(I)cc(cc1I)S(=O)(=O)[O-]	0.801	0.488	0.315	0.475	0.5	0.423	0.77	0.963	0.334	0.982	0.263
Compound_887	COc1ccccc1OC(=O)c1ccccc1OC(=O)C	0.539	0.71	0.66	0.612	0.291	0.047	0.945	0.035	0.662	0.049	0.616
Compound_888	CCCCCCCCCCOC(=O)Cl	0.943	0.032	0.26	0.723	0.192	0.109	0.998	0.998	0.91	1.0	0.964
Compound_889	COc1cccc(c1)N(=O)=O	0.921	0.276	0.878	0.696	0.271	0.204	0.997	0.84	0.442	0.982	0.9
Compound_890	OCCCCCCCCC(C)C	0.928	0.097	0.477	0.527	0.061	0.037	0.923	0.164	0.06	0.264	0.356
Compound_891	O=C1N(N(=O)=O)C2C(N1N(=O)=O)N(C(=O)N2N(=O)=O)N(=O)=O	0.237	0.31	0.339	0.456	0.126	0.58	0.002	0.914	0.503	0.665	0.709
Compound_892	OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C	0.096	0.432	0.075	0.531	0.101	0.608	0.023	0.159	0.342	0.01	0.203
Compound_893	ClCCN(Cc1ccccc1)CCCl	0.136	0.273	0.071	0.074	0.234	0.371	0.145	0.626	0.852	0.964	0.46
Compound_894	N#CCc1ccc(cc1)N(=O)=O	0.937	0.228	0.738	0.593	0.692	0.263	0.999	0.987	0.764	0.986	0.92
Compound_895	Nc1ccc2c(c1S(=O)(=O)O)cc(cc2S(=O)(=O)O)S(=O)(=O)O	0.619	0.378	0.997	0.453	0.707	0.7	0.854	0.878	0.489	0.179	0.299
Compound_896	OCN1C(=O)CC[C@H]1C(=O)O	0.033	0.284	0.013	0.171	0.034	0.059	0.034	0.057	0.156	0.021	0.225
Compound_897	COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.101	0.302	0.15	0.268	0.152	0.441	0.009	0.064	0.178	0.235	0.177
Compound_898	NNC(Cc1ccccc1)C	0.08	0.26	0.541	0.602	0.043	0.877	0.009	0.939	0.705	0.106	0.139
Compound_899	NCC(=O)Nc1ccccc1	0.417	0.244	0.521	0.487	0.052	0.057	0.008	0.026	0.439	0.019	0.62
Compound_900	N#CC(=NNc1cccc(c1)Cl)C#N	0.798	0.505	0.71	0.679	0.905	0.898	0.984	0.673	0.501	0.838	0.765
Compound_901	SC(=O)C(C)(C)C	0.771	0.089	0.045	0.255	0.06	0.056	0.98	0.024	0.439	0.992	0.875
Compound_902	OC(=O)C=Cc1cccc(c1)N(=O)=O	0.946	0.22	0.481	0.437	0.403	0.307	0.991	0.632	0.7	0.987	0.79
Compound_903	COc1ccc(c(c1C=O)OC)OC	0.495	0.186	0.513	0.597	0.236	0.211	0.436	0.01	0.74	0.37	0.507
Compound_904	OC(=O)C(c1ccccc1)(c1ccccc1)C	0.121	0.507	0.144	0.224	0.263	0.176	0.987	0.013	0.146	0.587	0.692
Compound_905	N#CC(c1ccccc1)(c1ccccc1)C	0.937	0.599	0.534	0.563	0.655	0.278	0.678	0.833	0.696	0.879	0.962
Compound_906	CCC(c1ccccc1)(c1ccccc1)C#N	0.909	0.607	0.418	0.578	0.732	0.371	0.916	0.877	0.67	0.816	0.969
Compound_907	Clc1ccc(cc1)OCOc1ccc(cc1)Cl	0.84	0.671	0.973	0.646	0.456	0.84	0.752	0.662	0.494	0.931	0.872
Compound_908	O=c1nc([nH]c2c1cccc2)C(Cl)(Cl)Cl	0.746	0.527	1.0	0.595	0.612	0.381	0.802	0.933	0.074	0.351	0.542
Compound_909	O=C(N[C@H](C(=O)Oc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cc1ccc(cc1)O)OCc1ccccc1	0.575	0.524	0.228	0.399	0.787	0.707	0.274	0.779	0.435	0.322	0.254
Compound_910	CC(=O)C(=O)CCl	0.951	0.066	0.435	0.667	0.328	0.069	0.999	0.998	0.664	0.954	0.988
Compound_911	CCOS(=O)(=O)c1cc(cc2c1ccc(c2)C(C)(C)C)C(C)(C)C	0.645	0.592	0.968	0.631	0.401	0.708	0.871	0.797	0.272	0.948	0.269
Compound_912	CN(CCCn1c2CCCCCCc2c2c1cccc2)C	0.311	0.709	0.112	0.379	0.366	0.66	0.867	0.015	0.227	0.048	0.212
Compound_913	CCOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)CN(C(=O)C(Cl)Cl)CCOCC	0.087	0.403	0.402	0.601	0.861	0.759	0.832	0.962	0.356	0.633	0.393
Compound_914	CCCCCCCCCOC(=O)COc1ccc(cc1Cl)Cl	0.586	0.195	0.766	0.803	0.215	0.164	0.882	0.976	0.519	0.999	0.702
Compound_915	O=Cc1ccc(cc1)N	0.682	0.251	0.57	0.558	0.044	0.795	0.997	0.118	0.937	0.857	0.776
Compound_916	ClCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CC	0.993	0.535	0.988	0.661	0.875	0.904	0.977	0.983	0.752	0.876	0.895
Compound_917	CC(=O)OCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCOC(=O)C	0.887	0.6	0.984	0.69	0.787	0.69	0.928	0.938	0.629	0.976	0.65
Compound_918	CC(=O)OCCN(c1ccc(cc1)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CCOC(=O)C	0.937	0.6	0.984	0.69	0.646	0.653	0.6	0.938	0.682	0.96	0.556
Compound_919	NCC(=O)NCC(=O)NCC(=O)O	0.003	0.064	0.002	0.181	0.036	0.0	0.0	0.003	0.09	0.02	0.111
Compound_920	ICC=C	0.874	0.176	0.308	0.706	0.391	0.146	0.995	0.996	0.336	0.998	0.826
Compound_921	COC(C1CCCCC1)(C)C	0.964	0.103	0.037	0.408	0.068	0.027	0.879	0.202	0.714	0.955	0.584
Compound_922	CC(=CC=C(Cl)Cl)C	0.901	0.283	0.867	0.652	0.229	0.104	0.986	0.997	0.356	0.996	0.9
Compound_923	COC(=O)c1ccc(cc1)c1cccc(c1)C(=O)OC	0.864	0.541	0.852	0.717	0.146	0.663	0.991	0.309	0.605	0.099	0.701
Compound_924	COC(=O)c1ccc(cc1)c1ccccc1C(=O)OC	0.887	0.482	0.897	0.741	0.187	0.404	0.998	0.285	0.619	0.075	0.575
Compound_925	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(CO)CO	0.88	0.06	0.107	0.724	0.093	0.197	0.834	0.575	0.208	0.677	0.765
Compound_926	CCCCCCCC(=O)OCC(CO)(CO)CC	0.884	0.061	0.139	0.726	0.09	0.066	0.566	0.587	0.228	0.855	0.565
Compound_927	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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_928	NC(=O)NN(=O)=O	0.452	0.097	0.044	0.271	0.511	0.161	0.019	0.311	0.644	0.315	0.616
Compound_929	COc1ccc2c(c1)[nH]c(=S)s2	0.582	0.507	0.654	0.549	0.431	0.508	0.502	0.054	0.938	0.998	0.652
Compound_930	OC(=O)c1ccnc2c1cccc2O	0.378	0.646	0.438	0.459	0.364	0.52	0.573	0.903	0.607	0.592	0.872
Compound_931	O=C(NC(=O)N)NC(=O)N	0.273	0.098	0.026	0.216	0.435	0.041	0.003	0.016	0.426	0.05	0.346
Compound_932	COc1cc(cc(c1C(=O)C)OC)C(=O)O	0.274	0.186	0.254	0.302	0.391	0.254	0.538	0.058	0.465	0.082	0.333
Compound_933	CN1CCC(CC1)Cl	0.543	0.245	0.027	0.22	0.052	0.161	0.126	0.728	0.531	0.051	0.029
Compound_934	CC(N1CCC(CC1)O)C	0.125	0.215	0.062	0.081	0.011	0.095	0.001	0.014	0.173	0.046	0.043
Compound_935	COc1cc(C=C)ccc1OCc1ccccc1	0.797	0.502	0.595	0.617	0.662	0.642	0.917	0.673	0.568	0.921	0.702
Compound_936	NC(=O)NCC=C	0.13	0.081	0.066	0.354	0.074	0.006	0.002	0.868	0.347	0.04	0.363
Compound_937	CCOCC=C	0.963	0.129	0.812	0.622	0.283	0.089	0.997	0.957	0.211	0.999	0.872
Compound_938	C=CCOCC=C	0.965	0.13	0.504	0.611	0.355	0.209	0.999	0.977	0.298	0.999	0.909
Compound_939	CC(c1cccnc1)C	0.159	0.209	0.396	0.526	0.014	0.149	0.009	0.015	0.603	0.317	0.107
Compound_940	Oc1cc(O)c2c(c1C)O[C@@H](CC2=O)c1ccccc1	0.385	0.768	0.819	0.529	0.948	0.972	0.962	0.723	0.444	0.266	0.337
Compound_941	c1csc(n1)N1CCN(CC1)Cc1ccc2c(c1)CCO2	0.174	0.575	0.467	0.199	0.149	0.788	0.066	0.589	0.54	0.913	0.212
Compound_942	N1CCN(CC1)Cc1ccc2c(c1)CCO2	0.048	0.355	0.121	0.255	0.01	0.519	0.001	0.14	0.289	0.214	0.066
Compound_943	O=Cc1ccc2c(c1)CCO2	0.322	0.298	0.728	0.585	0.249	0.926	0.825	0.871	0.823	0.866	0.918
Compound_944	OC[C@H]1O[C@@H](Oc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.118	0.584	0.034	0.374	0.024	0.061	0.007	0.043	0.32	0.204	0.068
Compound_945	OC(=O)CSc1nc(C)cc(n1)C	0.474	0.324	0.333	0.283	0.37	0.391	0.123	0.034	0.298	0.001	0.151
Compound_946	COC(=O)N1C(=O)C=CC1=O	0.423	0.429	0.834	0.667	0.105	0.09	0.962	0.987	0.717	0.877	0.289
Compound_947	O=C(N1C(=O)C=CC1=O)OCc1ccccc1	0.391	0.44	0.937	0.68	0.037	0.369	0.93	0.955	0.636	0.787	0.46
Compound_948	CC(NCC(=O)c1ccc(cc1)NS(=O)(=O)C)C	0.1	0.366	0.06	0.272	0.099	0.522	0.011	0.043	0.39	0.014	0.442
Compound_949	CCN(c1ccc(cc1)c1oc(nc1c1ccccc1Cl)c1ccccc1)CC	0.209	0.666	0.977	0.719	0.78	0.648	0.999	0.807	0.887	0.849	0.521
Compound_950	CCOC(=O)c1cc(Br)c(c(c1)Br)O	0.841	0.166	0.974	0.649	0.683	0.795	0.957	0.134	0.403	0.863	0.602
Compound_951	CC(=NO)CCCC	0.82	0.133	0.715	0.546	0.064	0.149	0.832	0.845	0.497	0.86	0.862
Compound_952	COc1ccc(c(c1C(=O)O)OC)N(=O)=O	0.517	0.263	0.217	0.373	0.849	0.641	0.892	0.947	0.527	0.77	0.833
Compound_953	O=C(OC1CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2)CCC1CCCC1	0.871	0.802	0.026	0.654	0.908	0.537	0.051	0.57	0.146	0.986	0.53
Compound_954	O=CCCCCCCCCC(=O)O	0.754	0.036	0.092	0.123	0.123	0.314	0.912	0.106	0.05	0.346	0.105
Compound_955	O=C1CCCCCCCCC(=O)OCCO1	0.95	0.118	0.3	0.703	0.139	0.098	0.968	0.751	0.219	0.988	0.47
Compound_956	CC(=C)Br	0.94	0.29	0.428	0.637	0.246	0.007	0.994	0.993	0.941	1.0	0.913
Compound_957	O=c1[nH]c2c(o1)cc(c(c2)Cl)Br	0.259	0.277	0.639	0.506	0.612	0.663	0.129	0.621	0.57	0.934	0.214
Compound_958	CC(=O)F	0.884	0.112	0.402	0.661	0.027	0.012	0.914	0.998	0.922	0.998	0.912
Compound_959	Ic1c[nH]cc(c1=O)I	0.487	0.348	0.219	0.493	0.486	0.313	0.294	0.03	0.59	0.269	0.548
Compound_960	Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C	0.988	0.784	0.991	0.645	0.242	0.938	0.73	0.701	0.95	0.983	0.813
Compound_961	[O-]C(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4	0.589	0.637	0.933	0.545	0.144	0.371	0.909	0.791	0.74	0.767	0.805
Compound_962	CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4	0.518	0.708	0.965	0.572	0.872	0.722	0.908	0.564	0.679	0.885	0.607
Compound_963	CC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4	0.715	0.652	0.805	0.541	0.786	0.719	0.82	0.847	0.857	0.515	0.298
Compound_964	N#Cc1cc2cc3CCCN4c3c(c2oc1=O)CCC4	0.476	0.635	0.814	0.62	0.445	0.228	0.913	0.714	0.628	0.785	0.864
Compound_965	NCCc1ccc(cc1)OC	0.11	0.132	0.194	0.582	0.014	0.616	0.005	0.009	0.283	0.005	0.014
Compound_966	Nc1nc(Sc2n(C)cnc2N(=O)=O)c2c(n1)nc[nH]2	0.194	0.462	0.807	0.371	0.588	0.654	0.012	0.901	0.491	0.852	0.911
Compound_967	CC(I)(C)C	0.887	0.177	0.428	0.624	0.099	0.124	0.978	0.952	0.78	0.998	0.686
Compound_968	CS(=O)(=O)F	0.781	0.165	0.402	0.632	0.366	0.117	0.971	0.998	0.594	0.998	0.629
Compound_969	Clc1cc(cc(c1)Cl)N1CCNCC1	0.13	0.388	0.066	0.315	0.323	0.108	0.008	0.737	0.543	0.006	0.035
Compound_970	N1CCN(CC1)c1ccc2c(c1)OCO2	0.067	0.486	0.372	0.313	0.11	0.371	0.0	0.159	0.424	0.148	0.242
Compound_971	CCOc1cccc(c1)C(=O)N	0.178	0.212	0.765	0.434	0.043	0.471	0.18	0.016	0.114	0.009	0.089
Compound_972	CCOc1ccc(cc1)C(=O)N	0.607	0.212	0.721	0.404	0.053	0.928	0.467	0.011	0.364	0.009	0.089
Compound_973	ClCC(O)(C)C	0.825	0.074	0.132	0.582	0.051	0.02	0.954	0.664	0.78	0.127	0.851
Compound_974	OCC(O)(C)C	0.612	0.057	0.113	0.458	0.057	0.042	0.89	0.362	0.314	0.048	0.289
Compound_975	COc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)O	0.655	0.765	0.977	0.802	0.956	0.861	0.981	0.9	0.746	0.489	0.984
Compound_976	CC(=O)Cc1ccc(cc1)Cl	0.58	0.084	0.618	0.614	0.188	0.24	0.984	0.267	0.593	0.988	0.345
Compound_977	O=C(C(=C)C)Oc1c(C)cccc1C	0.497	0.467	0.539	0.605	0.145	0.04	0.235	0.978	0.839	0.997	0.745
Compound_978	O=C(c1ccc(cc1)c1ccccc1)c1ccc(cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.68	0.702	0.89	0.8	0.967	0.903	0.997	0.928	0.473	0.636	0.992
Compound_979	COc1cc(N)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl	0.281	0.58	0.144	0.058	0.181	0.591	0.522	0.02	0.511	0.246	0.13
Compound_980	BrCc1ccc(cc1)O	0.827	0.156	0.738	0.707	0.417	0.723	0.965	0.976	0.779	0.724	0.84
Compound_981	O=C(Nc1cccc(c1C)C)CC(=O)C	0.414	0.281	0.933	0.487	0.062	0.101	0.694	0.163	0.516	0.394	0.187
Compound_982	Oc1ccc(cc1C1CCCC1)N(=O)=O	0.756	0.223	0.45	0.665	0.881	0.799	0.889	0.99	0.544	0.87	0.892
Compound_983	CCC(N=NC1(CCCCC1)C#N)(C)C	0.674	0.31	0.024	0.535	0.217	0.244	0.642	0.99	0.531	0.743	0.693
Compound_984	OCc1ccc(c(c1)N(=O)=O)Cl	0.784	0.151	0.933	0.651	0.428	0.191	0.978	0.71	0.568	0.363	0.852
Compound_985	CC(OP(=O)(OC(C)C)F)C	0.923	0.279	0.402	0.615	0.052	0.024	0.997	0.998	0.873	0.99	0.591
Compound_986	Cc1cc(C)c(c(c1)O)C1CCCCC1	0.624	0.405	0.689	0.63	0.395	0.412	0.152	0.976	0.916	0.935	0.597
Compound_987	CCS(=O)(=O)c1nc2c(s1)cc(cc2)N	0.89	0.402	0.965	0.5	0.5	0.658	0.877	0.927	0.501	0.144	0.154
Compound_988	OCC(COC(=O)C=C)(CO)CO	0.963	0.144	0.163	0.7	0.776	0.897	0.931	0.989	0.836	0.777	0.77
Compound_989	O=N(=O)c1cc(C2CCCC2)c(c(c1)Cl)O	0.69	0.247	0.215	0.681	0.93	0.603	0.952	0.988	0.536	0.962	0.929
Compound_990	NNc1ccc(cc1Cl)N(=O)=O	0.919	0.272	0.839	0.66	0.412	0.619	0.993	0.995	0.608	0.916	0.664
Compound_991	CCC1CCC(CC1)C(CC(=O)C)(C)C	0.978	0.107	0.408	0.457	0.101	0.037	0.353	0.132	0.482	0.999	0.713
Compound_992	O=C(c1ccc(cc1)N)N1CCN(CC1)C(=O)c1ccc(cc1)N	0.049	0.467	0.493	0.511	0.132	0.943	0.04	0.179	0.52	0.169	0.471
Compound_993	CC(=O)Oc1ccccc1C(=O)Nc1ncc(s1)N(=O)=O	0.505	0.557	0.936	0.758	0.286	0.641	0.269	0.108	0.95	0.597	0.359
Compound_994	Cc1c(SSc2cccc(c2C)C)cccc1C	0.754	0.443	0.822	0.572	0.591	0.75	0.991	0.514	0.818	1.0	0.795
Compound_995	CC(CCCCCCN(C)C)C	0.929	0.212	0.018	0.114	0.031	0.22	0.003	0.134	0.196	0.064	0.358
Compound_996	CCOCCOCCn1c(=O)c2c/c(=N/Nc3ccc(cc3C)N(=O)=O)/c(=O)c3c2c(c1=O)ccc3	0.673	0.676	0.571	0.607	0.589	0.827	0.885	0.797	0.45	0.448	0.589
Compound_997	Cc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1N	0.777	0.36	0.982	0.413	0.495	0.656	0.956	0.437	0.398	0.083	0.093
Compound_998	OC(=O)CCCc1ccc(cc1)N(=O)=O	0.787	0.204	0.386	0.236	0.4	0.152	0.99	0.452	0.481	0.096	0.421
Compound_999	ClC(=O)CCCc1ccc(cc1)N(=O)=O	0.969	0.228	0.563	0.675	0.553	0.273	1.0	0.987	0.557	0.964	0.807
Compound_1000	CCCCCCCCCCCC(=O)OCCS(=O)(=O)O	0.481	0.052	0.075	0.383	0.13	0.204	0.687	0.279	0.347	0.949	0.283