Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	O=C(CC(=C)C(=O)OCCCS(=O)(=O)[O-])OCCCS(=O)(=O)[O-]	0.827	0.108	0.275	0.497	0.37	0.408	0.954	0.925	0.398	1.0	0.413
Compound_2	O=C(CC(=O)CC(=O)O)CC(=O)CC(=O)O	0.764	0.042	0.064	0.107	0.014	0.058	0.772	0.105	0.386	0.039	0.197
Compound_3	O=C1NC(=O)C(C(=O)N1)(Cc1ccccc1)c1ccccc1	0.229	0.478	0.36	0.296	0.244	0.377	0.042	0.212	0.111	0.002	0.276
Compound_4	COCCOCCOc1ccc(cc1N)N	0.298	0.473	0.989	0.605	0.252	0.383	0.851	0.861	0.759	0.386	0.614
Compound_5	S=C(Nc1ccc(cc1N(C)C)N(C)C)Nc1ccc(cc1N(C)C)N(C)C	0.685	0.672	0.883	0.465	0.399	0.915	0.461	0.863	0.99	0.99	0.453
Compound_6	CC(Cc1cc(C)cc(c1O)C1CCCC1)C	0.665	0.258	0.072	0.619	0.371	0.921	0.058	0.735	0.664	0.752	0.174
Compound_7	Oc1cc(cc2c1OC(C2)(C)C)C(C)(C)C	0.565	0.36	0.216	0.626	0.6	0.22	0.495	0.243	0.704	0.897	0.35
Compound_8	Oc1cc(C2CCCC2)c(cc1C1CCCC1)O	0.783	0.259	0.438	0.639	0.759	0.371	0.513	0.981	0.593	0.659	0.584
Compound_9	Oc1c(cccc1C1CCCC1)C1CCCCCCC1	0.719	0.284	0.115	0.619	0.374	0.713	0.471	0.674	0.473	0.922	0.484
Compound_10	Oc1ccc(c(c1C1CCCCCCC1)C1CCCCCCC1)O	0.865	0.293	0.311	0.667	0.731	0.221	0.886	0.979	0.484	0.713	0.471
Compound_11	C=CCOC(=O)N[C@H](c1ccc(c(c1)Cl)O)C(=O)O	0.232	0.448	0.279	0.408	0.589	0.471	0.018	0.944	0.202	0.641	0.226
Compound_12	COc1ccc2c(c1)c1ccc(c(c1[nH]2)C)CCN(C(=O)C)Cc1ccccc1	0.124	0.781	0.891	0.59	0.833	0.751	0.999	0.73	0.518	0.048	0.318
Compound_13	COc1ccc2c(c1)c1ccc(c(c1[nH]2)C)CCN(C(=O)C)C	0.107	0.779	0.862	0.605	0.701	0.738	0.989	0.535	0.449	0.036	0.254
Compound_14	C=CCCCCCCCCC(=O)OCCS(=O)(=O)[O-]	0.649	0.087	0.408	0.529	0.209	0.154	0.936	0.974	0.311	0.999	0.389
Compound_15	Clc1ccc(c(c1)Cl)C(=O)C(=O)N	0.188	0.327	0.1	0.344	0.4	0.544	0.948	0.281	0.728	0.801	0.355
Compound_16	CC(OC(=O)CCC(=O)c1ccc(cc1)N)C	0.793	0.305	0.507	0.464	0.2	0.758	0.946	0.414	0.62	0.004	0.194
Compound_17	CCC(=O)c1cc(O)ccc1O	0.901	0.222	0.681	0.618	0.463	0.392	0.408	0.638	0.127	0.477	0.18
Compound_18	CN(c1ncnc2c1[nH]cn2)C	0.282	0.663	0.513	0.276	0.24	0.722	0.003	0.517	0.586	0.366	0.232
Compound_19	Nc1nc2c(s1)cc(cc2)C(=O)O	0.561	0.74	0.922	0.606	0.366	0.863	0.909	0.299	0.83	0.024	0.308
Compound_20	O=CNc1cc(Cl)ccc1Sc1ccccc1N(=O)=O	0.679	0.47	0.935	0.664	0.751	0.747	0.629	0.996	0.667	0.999	0.683
Compound_21	C=CCOC(=O)c1ccc(cc1OCC=C)Cl	0.344	0.423	0.994	0.717	0.566	0.219	0.092	0.87	0.287	0.995	0.233
Compound_22	CCCc1cc(Cl)ccn1	0.126	0.211	0.468	0.547	0.188	0.411	0.227	0.554	0.738	0.157	0.104
Compound_23	CCCCC(=O)OCCCC1CCCCC1	0.882	0.075	0.2	0.717	0.102	0.023	0.996	0.594	0.472	0.996	0.632
Compound_24	CC(CC(=O)OCCCC1CCCCC1)C	0.907	0.056	0.658	0.661	0.114	0.024	0.994	0.857	0.661	0.972	0.268
Compound_25	CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.54	0.207	1.0	0.967	0.933	1.0	0.973
Compound_26	CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.658	0.24	1.0	0.967	0.933	1.0	0.973
Compound_27	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.658	0.24	1.0	0.967	0.933	1.0	0.973
Compound_28	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.658	0.24	1.0	0.967	0.933	1.0	0.973
Compound_29	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.658	0.24	1.0	0.967	0.933	1.0	0.973
Compound_30	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.658	0.24	1.0	0.967	0.933	1.0	0.973
Compound_31	Cc1ccc(cc1)COC(=O)C(=C)C	0.742	0.383	0.575	0.601	0.1	0.139	0.993	0.986	0.822	0.979	0.793
Compound_32	SCCC(=O)OCc1ccco1	0.148	0.273	0.073	0.47	0.139	0.32	0.977	0.632	0.383	0.915	0.658
Compound_33	CCOCC(COCC)(CO)CC	0.821	0.049	0.248	0.4	0.097	0.125	0.756	0.048	0.224	0.603	0.784
Compound_34	CCCc1cc(Cc2ccc(cc2)N)cc(c1N)C(C)C	0.591	0.444	0.55	0.4	0.506	0.919	0.981	0.398	0.907	0.876	0.709
Compound_35	Nc1ccccc1Cc1cc(C(C)C)c(c(c1)C(C)C)N	0.422	0.51	0.948	0.522	0.506	0.919	0.981	0.74	0.883	0.806	0.854
Compound_36	CCc1cc(Cc2ccc(c(c2)Cc2ccc(cc2)N)N)cc(c1N)CC	0.461	0.505	0.88	0.435	0.894	0.99	0.999	0.578	0.962	0.926	0.842
Compound_37	CCc1cc(Cc2cc(ccc2N)Cc2ccc(cc2)N)cc(c1N)CC	0.439	0.505	0.88	0.435	0.894	0.99	0.999	0.578	0.962	0.926	0.842
Compound_38	CC(c1cc(Cc2cccc(c2N)C)cc(c1N)C(C)C)C	0.439	0.535	0.969	0.517	0.485	0.847	0.974	0.678	0.856	0.732	0.834
Compound_39	Nc1ccc(cc1)Cc1cc(ccc1N)Cc1ccc(c(c1)C(C)C)N	0.471	0.47	0.929	0.505	0.891	0.987	0.997	0.763	0.854	0.708	0.834
Compound_40	Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(c(c1)C(C)C)N)N	0.447	0.47	0.929	0.505	0.891	0.987	0.997	0.763	0.854	0.708	0.834
Compound_41	Nc1ccc(cc1)Cc1cccc(c1N)C(C)C	0.478	0.499	0.937	0.528	0.506	0.919	0.981	0.595	0.791	0.506	0.825
Compound_42	Nc1ccc(cc1)Cc1cc(ccc1N)Cc1cc(C(C)C)c(c(c1)C(C)C)N	0.446	0.481	0.929	0.532	0.887	0.995	0.996	0.573	0.909	0.909	0.861
Compound_43	Nc1ccc(cc1)Cc1ccc(c(c1)Cc1cc(C(C)C)c(c(c1)C(C)C)N)N	0.424	0.481	0.929	0.532	0.887	0.995	0.996	0.573	0.909	0.909	0.861
Compound_44	COCN(C(=O)OC)CO	0.376	0.122	0.056	0.482	0.12	0.076	0.039	0.379	0.43	0.011	0.351
Compound_45	COCCOCCOc1cc(N)ccc1N	0.262	0.455	0.988	0.595	0.229	0.197	0.964	0.777	0.749	0.448	0.63
Compound_46	CC(=CC(=O)C1=C(C)CC(CC1)(C)C)C	0.992	0.177	0.806	0.669	0.193	0.143	0.254	0.913	0.79	1.0	0.817
Compound_47	COc1cc(Cl)c(c(c1Cl)Cl)Cl	0.919	0.172	0.898	0.677	0.565	0.659	0.983	0.593	0.778	0.99	0.752
Compound_48	CNC(=O)N(c1ccccc1)C	0.842	0.196	0.322	0.314	0.194	0.118	0.062	0.077	0.571	0.298	0.043
Compound_49	OCCCCCCCC(=O)OCC	0.731	0.144	0.259	0.673	0.085	0.051	0.936	0.333	0.093	0.768	0.259
Compound_50	CCCCCC(OCCCC)OCCCC	0.823	0.045	0.182	0.584	0.048	0.132	0.997	0.935	0.584	0.999	0.9
Compound_51	CCCCCCOCC(=O)C=O	0.785	0.123	0.151	0.64	0.042	0.534	0.992	0.517	0.571	0.988	0.923
Compound_52	CC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1cccc(c1C2=O)S(=O)(=O)O)N)S(=O)(=O)O	0.485	0.474	0.942	0.549	0.719	0.658	0.751	0.821	0.41	0.074	0.382
Compound_53	CC(c1cccc(c1O)C1CCCC1)C	0.575	0.23	0.112	0.609	0.227	0.479	0.026	0.652	0.459	0.785	0.178
Compound_54	Oc1c(cccc1C(C)(C)C)C1CCCC1	0.551	0.24	0.107	0.578	0.332	0.741	0.049	0.74	0.693	0.957	0.415
Compound_55	Oc1c(Cl)cc2c(c1Cl)C(C)(C)CC2(C)C	0.869	0.439	0.371	0.496	0.945	0.658	0.628	0.939	0.499	0.994	0.884
Compound_56	CC(Cc1cc2c(cc1O)C(CC2(C)C)(C)C)C	0.716	0.322	0.486	0.621	0.705	0.977	0.019	0.96	0.699	0.99	0.404
Compound_57	Oc1c(cc(cc1C1CCCC1)C(C)(C)C)C1CCCC1	0.702	0.24	0.081	0.599	0.603	0.877	0.257	0.482	0.818	0.957	0.415
Compound_58	CC(c1c(O)c(cc2c1C(C)(C)CC2(C)C)C(C)C)C	0.633	0.315	0.077	0.596	0.649	0.972	0.018	0.586	0.726	0.996	0.692
Compound_59	CC(c1cc2c(cc1O)C(CC2(C)C)(C)C)C	0.727	0.315	0.588	0.651	0.705	0.977	0.019	0.943	0.732	0.996	0.692
Compound_60	Oc1cc2c(cc1C1CCCC1)C(CC2(C)C)(C)C	0.758	0.381	0.47	0.647	0.744	0.894	0.028	0.973	0.674	0.99	0.53
Compound_61	COCCCCC(=C)CC(C)C	0.961	0.082	0.758	0.569	0.116	0.008	0.977	0.928	0.49	0.965	0.969
Compound_62	COCCCCC(=C1CCCCC1)C	0.902	0.223	0.679	0.572	0.058	0.045	0.96	0.932	0.618	0.961	0.844
Compound_63	COCCCCC(=C)C1CCCCC1	0.964	0.254	0.585	0.561	0.152	0.016	0.98	0.939	0.753	0.961	0.891
Compound_64	CCCCCCCCCCCCc1ccc(cc1)CN(C(C)(C)C)CCOC(=O)C(=C)C	0.264	0.431	0.067	0.21	0.058	0.753	0.747	0.548	0.85	0.677	0.459
Compound_65	CCCCCCCCCCCCCCN(C(C)(C)C)CCOC(=O)C(=C)C	0.549	0.185	0.033	0.273	0.213	0.412	0.849	0.548	0.817	0.889	0.753
Compound_66	CCc1cc(ccc1N(Cc1ccccc1)Cc1ccccc1)N(=O)=O	0.784	0.565	0.488	0.653	0.659	0.982	0.992	0.867	0.629	0.998	0.934
Compound_67	CCOC(=O)COc1ccccc1C(C)(C)C	0.11	0.213	0.89	0.671	0.123	0.068	0.41	0.986	0.435	0.923	0.375
Compound_68	Cc1ccccc1Oc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.592	0.553	0.852	0.464	0.573	0.627	0.949	0.624	0.367	0.602	0.508
Compound_69	Nc1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1C	0.259	0.387	0.766	0.337	0.516	0.614	0.611	0.022	0.32	0.082	0.619
Compound_70	CC(OCCCNS(=O)(=O)c1ccc(c(c1)N)O)C	0.186	0.573	0.003	0.187	0.305	0.559	0.01	0.07	0.301	0.002	0.128
Compound_71	CC(NS(=O)(=O)c1ccc(c(c1)N(=O)=O)O)C	0.561	0.382	0.165	0.28	0.445	0.629	0.001	0.955	0.231	0.062	0.541
Compound_72	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC	0.939	0.012	0.185	0.77	0.135	0.137	0.998	0.59	0.413	0.997	0.775
Compound_73	CCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC	0.939	0.012	0.185	0.77	0.135	0.137	0.998	0.59	0.413	0.997	0.775
Compound_74	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC	0.939	0.012	0.185	0.77	0.135	0.137	0.998	0.59	0.413	0.997	0.775
Compound_75	OCCN(c1ccccc1)C	0.598	0.4	0.29	0.362	0.093	0.089	0.108	0.609	0.058	0.001	0.12
Compound_76	O=CCC[C@@H](C=C)C	0.869	0.049	0.196	0.607	0.088	0.05	0.991	0.986	0.591	0.994	0.869
Compound_77	O=Cc1cc(C(C)C)c(c(c1)Cl)O	0.603	0.174	0.272	0.598	0.76	0.762	0.763	0.415	0.72	0.919	0.443
Compound_78	Clc1ccc(c2c1C(C)(C)CC2)O	0.505	0.567	0.68	0.562	0.765	0.489	0.063	0.746	0.661	0.402	0.804
Compound_79	COc1ccc(c2c1CCC2(C)C)O	0.407	0.553	0.805	0.669	0.738	0.356	0.033	0.334	0.663	0.622	0.685
Compound_80	CCCCCCCCCCCCc1ccc2c(c1O)cccc2	0.761	0.631	0.471	0.632	0.535	0.827	0.63	0.915	0.931	0.999	0.942
Compound_81	CCOC(=O)COc1ccccc1C	0.1	0.155	0.896	0.7	0.043	0.01	0.35	0.964	0.366	0.955	0.5
Compound_82	O=C(Oc1c(=O)ccoc1C)C=C(C)C	0.744	0.445	0.47	0.572	0.194	0.755	0.995	0.982	0.859	0.535	0.685
Compound_83	CC(=O)OC1(CCCCC1)CCC1CCCCC1	0.93	0.554	0.039	0.549	0.418	0.146	0.947	0.945	0.678	0.989	0.352
Compound_84	CCCCCCC(=O)Oc1ccc(cc1OC)CC=C	0.772	0.408	0.693	0.656	0.397	0.072	0.903	0.924	0.031	0.998	0.519
Compound_85	Oc1ccc(cc1)Nc1cc(C)c(cc1N)N	0.744	0.807	0.939	0.633	0.795	0.638	0.945	0.945	0.988	0.954	0.955
Compound_86	O=C(N1CCCC1)CCCCCCCCCCN1CCCC1	0.889	0.341	0.382	0.216	0.042	0.644	0.964	0.152	0.208	0.93	0.552
Compound_87	CCOC(=O)CCCCCCCOC(=O)C	0.876	0.003	0.496	0.692	0.075	0.033	0.991	0.51	0.149	0.997	0.944
Compound_88	O=C1CCC(=C2CCCC2)C1	0.858	0.381	0.676	0.54	0.076	0.043	0.944	0.87	0.425	0.998	0.971
Compound_89	OC(=O)CCSc1[nH]c(N)nc2c1ncn2	0.318	0.554	0.267	0.266	0.435	0.683	0.006	0.144	0.363	0.039	0.331
Compound_90	O=c1oc2ccccc2cc1O	0.599	0.693	0.907	0.576	0.241	0.795	0.987	0.794	0.755	0.597	0.765
Compound_91	O=C(Cc1c(O)c(C)c(c(c1C)NS(=O)(=O)c1ccccc1)C)NCCCCOc1ccc(cc1C(C)(C)C)C(C)(C)C	0.156	0.632	0.003	0.38	0.657	0.946	0.55	0.696	0.432	0.201	0.193
Compound_92	CCOC(=O)CC(=N)NNc1c(C)cc(cc1Cl)C	0.19	0.554	0.947	0.539	0.416	0.658	0.956	0.953	0.424	0.186	0.351
Compound_93	c1ccc(cc1)c1ccncc1	0.722	0.683	0.849	0.811	0.043	0.435	0.004	0.391	0.938	0.765	0.729
Compound_94	O=C(c1ccccc1C(=O)O)c1ccc(c(c1)N(=O)=O)N	0.879	0.631	0.323	0.458	0.718	0.217	0.994	0.897	0.47	0.956	0.889
Compound_95	O=C(CN1C(=O)c2c(C1=O)cccc2)NCC(=O)NCC(=O)O	0.041	0.378	0.025	0.195	0.035	0.033	0.013	0.014	0.198	0.068	0.241
Compound_96	CCCCCCC(C1=NCCN1CCN)(C)C	0.158	0.469	0.068	0.462	0.01	0.109	0.001	0.012	0.815	0.268	0.158
Compound_97	CCc1ccc2c(c1)cccc2	0.867	0.56	0.822	0.667	0.109	0.095	0.968	0.95	0.949	0.999	0.939
Compound_98	CC(=O)CC(OC(=O)C(=C)C)(C)C	0.934	0.042	0.046	0.545	0.481	0.031	0.722	0.984	0.674	0.982	0.909
Compound_99	OCCOC(CN(C)C)CN(C)C	0.053	0.132	0.005	0.115	0.064	0.045	0.003	0.585	0.034	0.01	0.12
Compound_100	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.679	0.72	0.962	0.698	0.921	0.533	0.96	0.816	0.765	0.909	0.984
Compound_101	OC(=O)c1c(cccc1C(=O)O)C(=O)C	0.36	0.108	0.157	0.272	0.004	0.016	0.887	0.084	0.739	0.187	0.162
Compound_102	O=C1CCCc2c1cc1c(c2)C(C)(C)CCC1(C)C	0.899	0.565	0.507	0.513	0.297	0.796	0.699	0.51	0.769	0.936	0.644
Compound_103	Nc1ccc(c(c1C)O)O	0.523	0.354	0.921	0.608	0.602	0.106	0.962	0.987	0.726	0.288	0.822
Compound_104	NCCNCCNCc1c(CNCCNCCN)cccc1O	0.055	0.231	0.089	0.355	0.06	0.138	0.019	0.101	0.029	0.012	0.069
Compound_105	NCCNCCNCc1cc(CNCCNCCN)c(c(c1)CNCCNCCN)O	0.05	0.231	0.03	0.311	0.032	0.715	0.011	0.066	0.128	0.012	0.069
Compound_106	CCOC(=O)C(=Cc1c[nH]c2c1cc(Br)cc2)C(=O)OCC	0.787	0.578	0.982	0.546	0.66	0.652	0.634	0.9	0.614	0.671	0.945
Compound_107	Nc1c(OCCOc2ccccc2)c(OCCOc2ccccc2)c(c2c1C(=O)c1cccc(c1C2=O)S(=O)(=O)O)N	0.376	0.491	0.963	0.447	0.751	0.649	0.934	0.837	0.399	0.229	0.675
Compound_108	CCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN	0.078	0.071	0.002	0.196	0.011	0.148	0.166	0.008	0.312	0.458	0.173
Compound_109	OCCCCCOC(=O)CCBr	0.579	0.233	0.089	0.759	0.34	0.1	0.98	0.807	0.129	0.892	0.688
Compound_110	FC(=O)OCc1ccccc1	0.693	0.206	0.784	0.702	0.061	0.062	0.996	0.988	0.844	0.774	0.588
Compound_111	CCCCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C	0.46	0.54	0.243	0.519	0.349	0.499	0.625	0.232	0.638	0.774	0.606
Compound_112	OS(=O)(=O)c1cc(cc2c1cc(N=Nc1ccc(cc1NC(=O)N)Nc1nc(Nc3ccc(c(c3)S(=O)(=O)O)c3ccc(cc3S(=O)(=O)O)Nc3nc(Cl)nc(n3)Nc3ccc(c(c3)NC(=O)N)N=Nc3cc4c(cc3S(=O)(=O)O)cc(cc4S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl)c(c2)S(=O)(=O)O)S(=O)(=O)O	0.66	0.445	0.996	0.519	0.731	0.657	0.765	0.654	0.519	0.014	0.42
Compound_113	CC(=C)OC(=O)C(=C)C	0.842	0.157	0.255	0.569	0.235	0.017	0.929	0.992	0.935	0.998	0.956
Compound_114	C=CC(=O)NCOCCN1CCNC1=O	0.169	0.323	0.07	0.416	0.329	0.089	0.002	0.913	0.502	0.101	0.441
Compound_115	CCOC(=O)CC(=O)c1ccc(cc1)C(=O)CC(=O)OCC	0.861	0.14	0.676	0.634	0.198	0.672	0.989	0.77	0.434	0.763	0.724
Compound_116	CCOC(=O)c1cc(cc(c1)N(=O)=O)C(=O)Cl	0.582	0.307	0.992	0.726	0.151	0.309	0.989	0.838	0.464	0.976	0.743
Compound_117	Cc1cc(C)c(c(c1)C)C(=O)n1ccnc1c1ccccc1	0.548	0.636	0.984	0.776	0.302	0.857	0.878	0.894	0.846	0.633	0.276
Compound_118	Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)OCCOC(=O)C(=C)C)C(=O)OCCOC(=O)C(=C)C	0.796	0.68	0.972	0.689	0.878	0.938	0.988	0.412	0.532	0.676	0.584
Compound_119	COc1cc(Cl)c(cc1SCC(=O)O)OC	0.505	0.345	0.22	0.506	0.687	0.644	0.918	0.032	0.419	0.584	0.299
Compound_120	BrCCCc1ccc(cc1Cl)Cl	0.779	0.105	0.723	0.691	0.697	0.546	0.993	0.925	0.396	0.999	0.632
Compound_121	Clc1ccc(cc1)C(=O)CCc1cc(Cl)ccc1O	0.615	0.517	0.662	0.695	0.872	0.911	0.761	0.891	0.474	0.639	0.702
Compound_122	CCOc1cccc2c1c1nn3c4c1c(c2OS(=O)(=O)[O-])ccc4c1c2c3c(cc3c2c(cc1)c(c1c3cccc1)OS(=O)(=O)[O-])C(C)C	0.435	0.674	0.39	0.487	0.95	0.836	0.966	0.953	0.452	0.804	0.451
Compound_123	CC(=O)C(CC1CCCCC1)(C)C	0.979	0.115	0.194	0.428	0.094	0.041	0.949	0.128	0.54	0.995	0.407
Compound_124	ClCCC(=O)Nc1ccc(cc1Nc1ccccc1)Cl	0.905	0.492	0.935	0.533	0.743	0.648	0.991	0.991	0.784	0.601	0.84
Compound_125	COC(C1CCCCCC1)(C)C	0.968	0.092	0.037	0.408	0.191	0.023	0.864	0.202	0.458	0.973	0.755
Compound_126	CCOC(C(Cc1ccccc1)(C)C)OCC	0.601	0.148	0.688	0.528	0.078	0.566	0.986	0.631	0.409	0.991	0.46
Compound_127	C=CC(=O)NCN1C(=O)NC(=O)C1(C)C	0.187	0.287	0.159	0.419	0.179	0.064	0.003	0.978	0.414	0.008	0.421
Compound_128	NCCNCCNCCCCCCC(C)C	0.084	0.082	0.122	0.408	0.017	0.025	0.001	0.033	0.098	0.067	0.072
Compound_129	CC(CCCCCCNCC(C)C)C	0.283	0.138	0.218	0.413	0.02	0.043	0.001	0.057	0.239	0.125	0.073
Compound_130	CC(CCCCCCNC1CCCCC1)C	0.289	0.168	0.137	0.225	0.025	0.093	0.001	0.031	0.28	0.013	0.028
Compound_131	CC(CCCCCCN(CC(C)C)CC(C)C)C	0.909	0.256	0.249	0.098	0.041	0.716	0.84	0.37	0.425	0.55	0.405
Compound_132	C=CCCCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1O)O)CO	0.914	0.416	0.019	0.635	0.675	0.149	0.932	0.953	0.06	0.944	0.171
Compound_133	CCCCCCCCCCCC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	0.965	0.388	0.231	0.741	0.312	0.136	0.999	0.08	0.278	0.978	0.931
Compound_134	CCCCCCC(CCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]1[C@H](OC(=O)CCCCCCCCCCC(CCCCCC)O)CO)OC(=O)CCCCCCCCCCC(CCCCCC)O)O	0.889	0.517	0.011	0.621	0.353	0.233	0.935	0.239	0.115	0.519	0.582
Compound_135	OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)OC(=O)C	0.745	0.282	0.009	0.451	0.165	0.1	0.174	0.491	0.474	0.808	0.021
Compound_136	CCC(=O)N1c2cc(ccc2Sc2c1cccc2)C(=O)CC	0.234	0.526	0.753	0.493	0.872	0.389	0.599	0.715	0.313	0.024	0.482
Compound_137	COCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC	0.408	0.703	0.967	0.615	0.446	0.151	0.227	0.347	0.559	0.002	0.509
Compound_138	COCCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCOC	0.408	0.693	0.949	0.61	0.431	0.157	0.363	0.269	0.605	0.005	0.617
Compound_139	CC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1c(C2=O)cccc1S(=O)(=O)O)N)S(=O)(=O)O	0.476	0.474	0.942	0.549	0.719	0.658	0.751	0.821	0.41	0.074	0.382
Compound_140	CCN(c1ccc(c(c1)O)C(c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(cc1O)N(CC)CC)CC	0.394	0.503	0.741	0.542	0.865	0.701	0.757	0.568	0.387	0.799	0.413
Compound_141	CCCCCCCCN(c1ccc(cc1)OC)C=O	0.762	0.555	0.423	0.621	0.445	0.909	0.434	0.245	0.948	0.331	0.297
Compound_142	ClC1=C(Nc2ccc(c(c2)S(=O)(=O)O)Nc2ccccc2)C(=O)C(=C(C1=O)Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)Cl	0.428	0.513	0.756	0.362	0.861	0.668	0.152	0.962	0.412	0.771	0.282
Compound_143	O=CN[C@@H](C(=O)O)CCCNC(=O)N	0.005	0.046	0.005	0.118	0.04	0.013	0.001	0.03	0.262	0.002	0.031
Compound_144	CCOC(=O)[C@@H](CCCNC(=O)N)N	0.029	0.071	0.009	0.198	0.03	0.009	0.001	0.004	0.315	0.017	0.051
Compound_145	O=CN[C@H](C(=O)O)CCCNC(=N)N	0.007	0.065	0.032	0.12	0.031	0.188	0.0	0.286	0.042	0.0	0.028
Compound_146	COC(=O)[C@@H](CCCNC(=O)N)N	0.016	0.076	0.003	0.154	0.009	0.003	0.001	0.004	0.37	0.002	0.028
Compound_147	Clc1ccc(c(c1)Cl)OC(O)(C)C	0.684	0.171	0.894	0.702	0.223	0.391	0.721	0.366	0.651	0.888	0.395
Compound_148	CON1CCOCC1	0.146	0.306	0.314	0.513	0.033	0.03	0.017	0.19	0.469	0.031	0.612
Compound_149	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)CCN1CC1)CC	0.382	0.35	0.072	0.341	0.929	0.682	0.857	0.988	0.392	0.783	0.871
Compound_150	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)CCN1CC1)CO	0.315	0.34	0.057	0.271	0.934	0.785	0.829	0.949	0.268	0.106	0.774
Compound_151	C[C@@H]1CC[C@H](C(C1)[C@@]1(CC=CC=C1O)C(=O)[O-])C(C)C	0.927	0.652	0.186	0.285	0.855	0.374	0.263	0.936	0.265	0.936	0.516
Compound_152	CCCCCCCCCCCCCCCCCCOC(=O)C(C(C(=O)OCCCCCCCCCCCCCCCC)O)O	0.903	0.156	0.025	0.702	0.274	0.348	0.874	0.531	0.635	0.863	0.625
Compound_153	CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.455	0.544	0.63	0.67	0.727	0.64	0.838	0.317	0.401	0.541	0.381
Compound_154	CCCOC(=O)C(=Cc1ccc(cc1)OC)C#N	0.891	0.424	0.566	0.767	0.737	0.476	0.772	0.878	0.511	0.187	0.736
Compound_155	O=C(C(C)C)Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)COC1(c2ccccc2)c2ccccc2Oc2c1cccc2)O	0.57	0.62	0.004	0.369	0.525	0.561	0.959	0.229	0.281	0.129	0.749
Compound_156	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1OC(=O)c1ccccc1)n1cc(C)c(=O)[nH]c1=O	0.631	0.601	0.208	0.388	0.896	0.903	0.998	0.057	0.435	0.763	0.908
Compound_157	O=C(c1ccccc1)OC(=O)c1ccccc1	0.827	0.601	0.867	0.588	0.184	0.662	0.997	0.032	0.878	0.118	0.871
Compound_158	N#Cc1ccc(c(c1)N(=O)=O)Cl	0.993	0.204	0.717	0.717	0.709	0.218	0.999	0.99	0.603	0.999	0.956
Compound_159	CCCCOCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C	0.941	0.032	0.5	0.597	0.312	0.159	0.997	0.625	0.341	0.996	0.63
Compound_160	OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)OC(=O)C(O)C	0.7	0.277	0.011	0.48	0.089	0.086	0.19	0.602	0.115	0.808	0.015
Compound_161	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCCCCCCCCCCCCCCCC)O)CO	0.81	0.482	0.011	0.606	0.284	0.142	0.935	0.209	0.138	0.789	0.591
Compound_162	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CO	0.878	0.459	0.027	0.61	0.353	0.233	0.935	0.286	0.159	0.683	0.886
Compound_163	Nc1ccc(cc1)C(=O)c1cccc2c1cccc2	0.913	0.781	0.943	0.732	0.653	0.993	1.0	0.941	0.782	0.983	0.988
Compound_164	OC[C@H]([C@H]([C@@H]([C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)O)O)O)O	0.023	0.059	0.003	0.147	0.095	0.058	0.001	0.007	0.352	0.011	0.076
Compound_165	CC(=O)OC12CCC(C2)CC1	0.858	0.595	0.036	0.539	0.217	0.105	0.808	0.929	0.716	0.993	0.506
Compound_166	CCCCOCCOP(OCCOCCCC)OCCCCCCCCCCC(C)C	0.94	0.032	0.5	0.597	0.213	0.139	0.997	0.625	0.341	0.996	0.63
Compound_167	CCC(c1ccc(cc1)Oc1ccccc1N(=O)=O)(C)C	0.811	0.703	0.444	0.611	0.959	0.929	0.987	0.978	0.52	0.874	0.949
Compound_168	Cc1ccccc1Oc1ccc(c(c1)Oc1ccccc1C)N(=O)=O	0.735	0.737	0.812	0.652	0.988	0.876	0.998	0.978	0.694	0.992	0.962
Compound_169	O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COC(=O)CN(C(C)C)C(C)C	0.036	0.1	0.012	0.132	0.22	0.049	0.001	0.161	0.095	0.053	0.408
Compound_170	C=CCOCCCc1ccccc1	0.842	0.209	0.488	0.619	0.11	0.55	0.997	0.873	0.302	0.999	0.811
Compound_171	CCCCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCCCC	0.732	0.123	0.44	0.612	0.053	0.713	0.999	0.897	0.804	0.999	0.679
Compound_172	CCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCC	0.732	0.123	0.44	0.612	0.053	0.713	0.999	0.897	0.804	0.999	0.679
Compound_173	CCCCCCOC(Cc1ccccc1)OCCCCCC	0.63	0.123	0.44	0.612	0.053	0.713	0.999	0.897	0.781	0.999	0.679
Compound_174	CCN(c1ccc(cc1)N=Nc1snc2c1cc(cc2)N(=O)=O)CCOC(=O)CC(=O)C	0.695	0.69	0.952	0.681	0.629	0.828	0.834	0.667	0.495	0.938	0.616
Compound_175	C=CCOc1ccc(cc1C)C	0.653	0.322	0.975	0.716	0.104	0.671	0.253	0.988	0.376	0.973	0.53
Compound_176	CCC(=O)OCCCCCCCCCCC(C)C	0.931	0.012	0.682	0.737	0.134	0.068	0.999	0.833	0.208	0.996	0.89
Compound_177	CC(=C)C(=O)c1ccc(c(c1)O)C(=O)c1ccccc1	0.955	0.666	0.969	0.714	0.742	0.916	0.803	0.989	0.44	0.796	0.85
Compound_178	CCCCC(C(=O)OCC(OC(=O)C(CCCC)CC)C)CC	0.91	0.011	0.157	0.683	0.091	0.061	0.993	0.193	0.438	0.968	0.899
Compound_179	BrCc1c(C)cc(c(c1C)O)C(C)(C)C	0.524	0.179	0.414	0.672	0.523	0.903	0.172	0.968	0.893	0.961	0.81
Compound_180	O=CN1CCc2c(C1)cccc2O	0.046	0.496	0.651	0.585	0.044	0.305	0.054	0.633	0.536	0.09	0.01
Compound_181	ClCCCCOc1c(C)nc(c2c1COC2)Cc1ccccc1	0.526	0.655	0.738	0.651	0.491	0.514	0.922	0.878	0.359	0.948	0.979
Compound_182	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOc1ccccc1CCCCCCCCC	0.505	0.278	0.547	0.704	0.321	0.202	0.976	0.911	0.38	0.996	0.711
Compound_183	O=N(=O)c1ccc(cc1)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O	0.667	0.312	1.001	0.652	0.85	0.676	0.828	0.962	0.427	0.123	0.398
Compound_184	COCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.532	0.775	0.97	0.628	0.866	0.867	0.204	0.597	0.58	0.017	0.662
Compound_185	Cc1cc(c(c(c1C)CN1CCOCC1)O)C(C)(C)C	0.13	0.541	0.07	0.253	0.148	0.762	0.016	0.232	0.592	0.577	0.15
Compound_186	Oc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)N	0.647	0.842	0.976	0.716	0.923	0.645	0.991	0.97	0.643	0.39	0.99
Compound_187	O=C1c2ccccc2c2c3c1cc1[nH]c4c5c1c3c(cc2)c1c5c2c(c4)C(=O)c3c(c2cc1)cccc3	0.671	0.773	0.9	0.515	0.944	0.738	0.999	0.253	0.481	0.372	0.994
Compound_188	C=CC(=O)OCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOC(=O)C=C	0.979	0.14	0.16	0.745	0.918	0.954	1.0	0.999	0.95	1.0	0.963
Compound_189	C=CC(=O)NCN1C(=O)NC(C1=O)(C)C	0.201	0.313	0.357	0.459	0.179	0.064	0.003	0.919	0.349	0.006	0.405
Compound_190	CCCCCCCCCCCCO[C@@H]([C@H]([C@@H]([C@@H](OCCCCCCCCCCCC)CO)O)OCCCCCCCCCCCC)CO	0.906	0.177	0.01	0.569	0.352	0.313	0.852	0.466	0.562	0.85	0.647
Compound_191	COC(=O)c1ccc(cc1)OC(C(F)F)(F)F	0.682	0.166	0.955	0.705	0.904	0.488	0.749	0.084	0.501	0.55	0.294
Compound_192	OS(=O)(=O)c1cc(ccc1C(c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)O	0.474	0.42	0.299	0.356	0.87	0.737	0.962	0.399	0.407	0.113	0.2
Compound_193	Clc1c2=Nc3cc(c(cc3Oc2c(c2=Nc3c(Oc12)cc(Nc1ccccc1)c(c3)S(=O)(=O)O)Cl)Nc1ccccc1)S(=O)(=O)O	0.559	0.416	0.952	0.524	0.708	0.652	0.577	0.421	0.493	0.946	0.466
Compound_194	CCCCCCCCCCCCCCCCOc1ccccn1	0.742	0.255	0.223	0.586	0.062	0.49	0.689	0.637	0.887	0.984	0.694
Compound_195	CCc1ccc(c(c1)NC(=O)c1ccc(cc1)Cl)O	0.789	0.688	0.519	0.696	0.787	0.756	0.879	0.428	0.445	0.963	0.819
Compound_196	Cc1ccc(cc1)S(=O)(=O)OCCCCc1ccc(cc1)Cl	0.642	0.602	0.507	0.667	0.903	0.494	0.704	0.722	0.335	0.918	0.276
Compound_197	COc1c(OC)ccc(c1Cl)CCl	0.637	0.13	0.851	0.735	0.541	0.569	0.675	0.331	0.751	0.96	0.546
Compound_198	OCC1(COCO)COCOC1	0.661	0.158	0.065	0.493	0.036	0.1	0.028	0.812	0.43	0.35	0.605
Compound_199	C=CC(=O)NCCCCCCCCCCCCS(=O)(=O)O	0.156	0.153	0.015	0.323	0.279	0.346	0.022	0.668	0.363	0.143	0.409
Compound_200	CCOCCN(CCCN(C)C)C	0.099	0.165	0.024	0.153	0.029	0.024	0.004	0.018	0.273	0.199	0.353
Compound_201	CCCOC(=O)C(c1ccccc1)(c1ccccc1)O	0.196	0.599	0.508	0.613	0.381	0.301	0.478	0.061	0.272	0.11	0.524
Compound_202	O=C(c1ccccc1O)OC(C(Cl)(Cl)Cl)(C)C	0.815	0.2	0.113	0.733	0.5	0.332	0.017	0.975	0.252	0.542	0.319
Compound_203	CCCCCCCCCCCCCCCC(=O)NCCN(C(=O)C)CCOC(=O)C	0.061	0.091	0.044	0.341	0.03	0.096	0.085	0.153	0.397	0.077	0.171
Compound_204	NC(=O)c1ccccc1Sc1ccccc1C(=O)N	0.561	0.462	0.23	0.32	0.409	0.626	0.941	0.004	0.605	0.281	0.823
Compound_205	COCCNC(=O)COc1cc(C(=O)O)c(c2c1cccc2)O	0.056	0.662	0.072	0.414	0.224	0.64	0.75	0.374	0.399	0.118	0.139
Compound_206	OOC(=O)c1ccc(cc1)OC	0.784	0.142	0.864	0.709	0.342	0.397	0.962	0.007	0.871	0.747	0.083
Compound_207	CC(=O)OCC1=C(C)CCCC1(C)C	0.98	0.332	0.26	0.569	0.492	0.29	0.974	0.874	0.898	0.998	0.633
Compound_208	CCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C	0.871	0.268	0.092	0.491	0.131	0.046	0.936	0.094	0.364	0.998	0.426
Compound_209	Cc1c(Sc2cc(c(c(c2C)C)O)C(C)(C)C)cc(c(c1C)O)C(C)(C)C	0.494	0.44	0.486	0.641	0.553	0.837	0.419	0.703	0.947	0.997	0.941
Compound_210	Cc1cc(c(c(c1O)Cc1c(O)c(C)cc(c1C)C(C)(C)C)C)C(C)(C)C	0.683	0.518	0.417	0.527	0.827	0.988	0.422	0.894	0.919	0.98	0.818
Compound_211	Clc1nc(nc(n1)Cl)Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)N=Nc1cc(C)c(cc1C)N=Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O	0.73	0.475	0.996	0.478	0.731	0.645	0.453	0.826	0.5	0.374	0.352
Compound_212	O=C1c2c(NCCC[N+](C)(C)C)ccc(c2C(=O)c2c1cccc2)NCCC[N+](C)(C)C	0.253	0.642	0.661	0.592	0.385	0.215	0.156	0.301	0.228	0.007	0.339
Compound_213	Clc1nc(Cl)nc(n1)Nc1ccc(c(c1)S(=O)(=O)O)Nc1cc2N=c3c(Cl)c4Oc5c(N=c4c(c3Oc2c(c1)S(=O)(=O)O)Cl)ccc(c5S(=O)(=O)O)Nc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Cl	0.669	0.437	0.997	0.545	0.712	0.652	0.567	0.599	0.542	0.781	0.603
Compound_214	CCCc1cnc(cn1)c1ccccc1	0.184	0.612	0.305	0.561	0.104	0.368	0.007	0.899	0.901	0.007	0.871
Compound_215	CC(=O)OCCc1ncsc1C	0.479	0.564	0.353	0.545	0.066	0.653	0.882	0.391	0.88	0.005	0.827
Compound_216	CCC(=O)OCCc1ncsc1C	0.454	0.567	0.221	0.599	0.062	0.634	0.882	0.705	0.218	0.652	0.881
Compound_217	O=C(C(C)C)OCCCC1CCCCC1	0.931	0.043	0.172	0.668	0.124	0.032	0.995	0.684	0.316	0.958	0.421
Compound_218	CC(COC(=O)CCC1CCCCC1)C	0.903	0.056	0.147	0.666	0.081	0.023	0.993	0.646	0.367	0.972	0.268
Compound_219	CC(COC(=O)CC(C)(C)C)C	0.705	0.005	0.111	0.627	0.132	0.02	0.966	0.815	0.516	0.891	0.761
Compound_220	CCCCCCCCCCCCOC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl	0.877	0.45	0.843	0.766	0.543	0.383	0.92	0.911	0.431	0.993	0.709
Compound_221	CC(CC(=O)Oc1c(=O)ccoc1C)C	0.779	0.382	0.503	0.46	0.175	0.659	0.997	0.22	0.42	0.497	0.201
Compound_222	CC1=C(C)CC2C(C1)COC(C2)(C)C	0.961	0.558	0.011	0.404	0.144	0.09	0.184	0.012	0.846	0.993	0.905
Compound_223	CC(C1CCC2(CC1)OCCCCO2)(C)C	0.924	0.269	0.141	0.451	0.59	0.265	0.844	0.22	0.765	0.998	0.735
Compound_224	CCCCCCCCCCCCCCCC(=O)OCCOCCOc1ccccc1CCCCCCCCC	0.505	0.278	0.547	0.704	0.321	0.202	0.976	0.911	0.38	0.996	0.711
Compound_225	CC(c1cc(C2CCCC2)c(c(c1O)C1CCCC1)C)C	0.714	0.247	0.115	0.583	0.528	0.684	0.284	0.749	0.738	0.882	0.366
Compound_226	Cc1ccc(c(c1C1CCCC1)O)C(C)C	0.543	0.247	0.114	0.609	0.3	0.329	0.06	0.712	0.74	0.882	0.366
Compound_227	CC(c1c(cc(c(c1O)C(C)C)C)C(C)C)C	0.464	0.067	0.315	0.594	0.233	0.216	0.364	0.498	0.735	0.978	0.339
Compound_228	Cc1cc(C(C)C)c(c(c1C1CCCC1)O)C1CCCC1	0.655	0.247	0.115	0.593	0.389	0.298	0.416	0.844	0.644	0.882	0.366
Compound_229	O=C(c1cc(N)c2c(c1O)cccc2)NCCCCOc1ccc(cc1C(C)(C)C)C(C)(C)C	0.26	0.687	0.194	0.473	0.887	0.993	0.626	0.852	0.498	0.007	0.205
Compound_230	COc1cc(N)c(cc1c1ccccc1)OC	0.68	0.597	0.992	0.783	0.701	0.231	0.995	0.91	0.756	0.723	0.909
Compound_231	Clc1ccccc1CCCc1ccccn1	0.099	0.466	0.66	0.551	0.398	0.694	0.003	0.688	0.635	0.712	0.58
Compound_232	Clc1ccc(cc1)CCCc1ccccn1	0.105	0.533	0.644	0.542	0.236	0.602	0.004	0.589	0.764	0.49	0.478
Compound_233	O=C(C(C)C)Oc1coccc1=O	0.553	0.385	0.199	0.461	0.196	0.727	0.998	0.032	0.302	0.336	0.212
Compound_234	CCC1(CC)C(=O)NC(=O)N(C1=O)C1=CCCCC1	0.449	0.488	0.626	0.399	0.244	0.247	0.002	0.356	0.349	0.048	0.586
Compound_235	CC(C1OCCO1)(Cc1ccccc1)C	0.613	0.258	0.59	0.535	0.099	0.628	0.997	0.61	0.37	0.838	0.371
Compound_236	FC(c1ccccc1CCN1CCNCC1)(F)F	0.049	0.417	0.043	0.249	0.02	0.022	0.005	0.29	0.185	0.003	0.059
Compound_237	COc1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.525	0.398	0.954	0.532	0.719	0.645	0.984	0.632	0.303	0.141	0.584
Compound_238	CCCCOC(=O)Cc1cscc1	0.653	0.324	0.165	0.639	0.198	0.44	1.0	0.077	0.69	0.996	0.847
Compound_239	CC(COC(=O)Cc1cscc1)C	0.588	0.271	0.17	0.568	0.206	0.431	0.999	0.04	0.535	0.848	0.682
Compound_240	S=C(Nc1ccc(cc1)O)SSC(=S)Nc1ccc(cc1)O	0.708	0.612	0.59	0.501	0.702	0.864	0.943	0.68	1.0	0.985	0.714
Compound_241	CCCCCCCCC(OCCCCCCC)OCCCCCCC	0.935	0.045	0.182	0.584	0.083	0.28	0.999	0.935	0.831	0.999	0.9
Compound_242	BrCCC(=O)OCCCCCOC(=O)C=C	0.97	0.162	0.466	0.814	0.801	0.441	0.999	1.0	0.651	1.0	0.978
Compound_243	OC(=O)c1ccc(cc1)OCCOc1ccc(cc1Cl)C(=O)O	0.232	0.352	0.312	0.5	0.97	0.776	0.962	0.472	0.376	0.975	0.949
Compound_244	OC(=O)c1ccc(c(c1)Cl)OCCOc1c(Cl)cc(cc1Cl)C(=O)O	0.265	0.352	0.312	0.482	0.953	0.788	0.969	0.449	0.567	0.975	0.949
Compound_245	COC(=O)c1ccc(c(c1)Cl)OCCOc1c(Cl)cc(cc1Cl)C(=O)OC	0.447	0.439	0.966	0.723	0.932	0.718	0.966	0.218	0.669	0.796	0.734
Compound_246	CCOC(=O)c1ccccc1N(CC)CC	0.144	0.711	0.859	0.56	0.143	0.155	0.066	0.278	0.549	0.121	0.484
Compound_247	CCCCCCCCCCCC(=O)N(CC(=O)OCc1occ(c(=O)c1)O)C	0.296	0.537	0.085	0.496	0.329	0.916	0.888	0.518	0.347	0.301	0.144
Compound_248	C#CCCCCCCCCC(=O)OCC	0.947	0.112	0.551	0.621	0.097	0.276	0.997	0.626	0.118	0.997	0.788
Compound_249	CCCCCCC(=O)Nc1ccc(c(c1)C(=O)C)O	0.418	0.529	0.747	0.541	0.377	0.575	0.21	0.387	0.443	0.106	0.122
Compound_250	Nc1cc(ccc1Sc1ccc(cc1C(=O)c1ccccc1)N(=O)=O)N(=O)=O	0.529	0.495	0.958	0.67	0.851	0.567	0.995	0.843	0.592	0.981	0.828
Compound_251	NCCNCc1c(CNCCN)cccc1O	0.063	0.202	0.089	0.345	0.04	0.035	0.001	0.086	0.073	0.01	0.044
Compound_252	NCCNCc1ccc(c(c1CNCCN)CNCCN)O	0.11	0.231	0.085	0.345	0.04	0.197	0.001	0.105	0.117	0.012	0.069
Compound_253	CCCCCCC(C(=O)N(CCO)CCO)(C)C	0.418	0.102	0.232	0.558	0.027	0.331	0.009	0.377	0.307	0.012	0.181
Compound_254	CCCCCCCCCCCC(=O)OC[C@@H]([C@H]([C@@H]([C@H](OC(=O)CCCCCCCCCCC)CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	0.874	0.023	0.027	0.725	0.347	0.162	0.875	0.243	0.179	0.729	0.828
Compound_255	CCCCCCCCCCCCCCCC(=O)O[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)COC(=O)C	0.822	0.243	0.034	0.648	0.233	0.159	0.818	0.025	0.228	0.754	0.238
Compound_256	C=CCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.414	0.208	0.066	0.464	0.467	0.506	0.221	0.811	0.245	0.712	0.059
Compound_257	O=C(C=Cc1ccccc1)NCCN1CCNCC1	0.169	0.252	0.003	0.311	0.003	0.07	0.001	0.22	0.577	0.01	0.085
Compound_258	CCN(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)CC	0.283	0.647	0.847	0.548	0.092	0.209	0.593	0.651	0.812	0.557	0.296
Compound_259	CCCCCCCCCCCCCCCCCCOC(=O)C(C(C(=O)O)O)O	0.776	0.177	0.009	0.375	0.179	0.338	0.817	0.328	0.592	0.463	0.81
Compound_260	C=CCCCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCCCC=C)OC(=O)CCCCCCCCC=C)CO	0.931	0.33	0.034	0.625	0.8	0.369	0.95	0.936	0.067	0.969	0.785
Compound_261	CC(COCc1ccccc1)C	0.343	0.127	0.351	0.566	0.044	0.155	0.98	0.041	0.566	0.982	0.331
Compound_262	OC(=O)COc1ccc(cc1)C	0.203	0.089	0.183	0.325	0.149	0.095	0.337	0.041	0.181	0.059	0.018
Compound_263	CCCCCCCCCCCCCCCCCCCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	0.051	0.17	0.007	0.328	0.031	0.183	0.013	0.012	0.386	0.04	0.041
Compound_264	CCCCCCCCC=CCCCCCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	0.201	0.241	0.011	0.371	0.07	0.227	0.015	0.057	0.409	0.125	0.055
Compound_265	OC[C@H]([C@H]([C@@H]([C@H](C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N)O)O)O)O	0.06	0.129	0.001	0.268	0.266	0.155	0.001	0.006	0.255	0.016	0.139
Compound_266	NCCCC[C@@H](C(=O)O)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	0.023	0.093	0.001	0.161	0.07	0.05	0.001	0.002	0.242	0.003	0.038
Compound_267	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NCCCC[C@@H](C(=O)O)N)O)O)O)O	0.016	0.093	0.001	0.206	0.05	0.061	0.001	0.006	0.3	0.003	0.038
Compound_268	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O	0.032	0.083	0.002	0.198	0.093	0.108	0.003	0.015	0.354	0.03	0.046
Compound_269	OC[C@H]([C@H]([C@@H]([C@H](C(=O)N[C@H](C(=O)O)CS)O)O)O)O	0.018	0.087	0.003	0.188	0.203	0.219	0.002	0.012	0.265	0.076	0.122
Compound_270	OC[C@H]([C@H]([C@@H]([C@H](C(=O)Nc1ccccc1N)O)O)O)O	0.349	0.454	0.547	0.466	0.116	0.065	0.033	0.055	0.278	0.01	0.219
Compound_271	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NNC=NCCC[C@@H](C(=O)O)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O	0.129	0.138	0.024	0.336	0.175	0.436	0.008	0.035	0.389	0.017	0.264
Compound_272	OC[C@H]([C@H]([C@@H]([C@H](C(=O)N[C@H](C(=O)O)C(C)C)O)O)O)O	0.018	0.088	0.002	0.191	0.054	0.04	0.002	0.007	0.293	0.009	0.029
Compound_273	O=Cc1cccc(n1)C(=O)c1ccc(cc1)C	0.396	0.657	0.637	0.582	0.393	0.817	0.154	0.542	0.486	0.307	0.93
Compound_274	CCCCCCOc1ccc(c2c1cccc2)C(=O)N	0.831	0.712	0.65	0.428	0.208	0.975	0.907	0.091	0.549	0.903	0.677
Compound_275	CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(cc1)C(=O)C	0.382	0.191	0.292	0.309	0.004	0.873	0.688	0.327	0.563	0.075	0.042
Compound_276	CC(OC(=O)CCCc1ccc(cc1)N(=O)=O)C	0.907	0.406	0.397	0.54	0.42	0.181	0.989	0.738	0.616	0.666	0.65
Compound_277	CC(OC(=O)CCCc1ccc(cc1)N)C	0.685	0.305	0.381	0.498	0.26	0.424	0.937	0.501	0.731	0.005	0.178
Compound_278	OCCN(c1ccc(cc1)CCCC(=O)OC(C)C)CCO	0.505	0.394	0.089	0.394	0.296	0.187	0.014	0.717	0.477	0.023	0.2
Compound_279	Nc1cccc(c1)C1=NCCN1	0.304	0.397	0.127	0.363	0.011	0.092	0.003	0.013	0.363	0.008	0.11
Compound_280	COCCOC(=O)Nc1ccc(cc1)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.751	0.529	0.993	0.647	0.85	0.686	0.714	0.802	0.438	0.3	0.678
Compound_281	CNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)N	0.678	0.752	0.991	0.747	0.64	0.466	0.629	0.984	0.737	0.617	0.981
Compound_282	Oc1c(cc(c2c1C(=O)c1ccccc1C2=O)O)Nc1ccccc1S(=O)(=O)O	0.704	0.399	0.937	0.44	0.881	0.626	0.97	0.712	0.449	0.394	0.6
Compound_283	Clc1nc(nc(n1)Cl)Nc1ccc(cc1S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1c(C2=O)ccc(c1S(=O)(=O)O)S(=O)(=O)O)N	0.619	0.36	0.993	0.426	0.739	0.666	0.9	0.906	0.431	0.089	0.624
Compound_284	CC(=O)OCC(CC=C(C)C)(C)C	0.825	0.041	0.49	0.744	0.362	0.03	0.979	0.997	0.886	0.988	0.929
Compound_285	CC(c1ccc(cc1)COC(=O)Cc1ccccc1)C	0.278	0.618	0.412	0.51	0.359	0.43	0.988	0.916	0.419	0.818	0.757
Compound_286	CCCCN(COc1nsc2c1cccc2)CCO	0.235	0.529	0.315	0.171	0.147	0.633	0.035	0.246	0.189	0.514	0.476
Compound_287	OCCN(C1CCCCC1)COc1nsc2c1cccc2	0.257	0.444	0.705	0.143	0.244	0.746	0.095	0.296	0.171	0.449	0.387
Compound_288	O1CCN(CC1)COc1nsc2c1cccc2	0.287	0.64	0.545	0.135	0.162	0.665	0.015	0.317	0.288	0.827	0.454
Compound_289	NC(=O)COc1nsc2c1cccc2	0.251	0.552	0.863	0.366	0.147	0.663	0.92	0.112	0.358	0.195	0.517
Compound_290	CN(CCCOc1nsc2c1cccc2)C	0.206	0.672	0.055	0.132	0.164	0.7	0.031	0.308	0.33	0.391	0.505
Compound_291	OCCN(COc1nsc2c1cccc2)CCO	0.228	0.464	0.766	0.182	0.168	0.664	0.059	0.603	0.773	0.143	0.51
Compound_292	NCCCOc1nsc2c1cccc2	0.234	0.543	0.514	0.414	0.173	0.719	0.046	0.038	0.281	0.051	0.319
Compound_293	C1CCN(CC1)COc1nsc2c1cccc2	0.281	0.637	0.232	0.128	0.124	0.708	0.01	0.782	0.428	0.92	0.401
Compound_294	CCCC(=O)Oc1ccc(cc1)CC	0.543	0.131	0.367	0.654	0.5	0.173	0.802	0.774	0.167	0.492	0.11
Compound_295	CNc1nc(=O)[nH]c(=S)n1C	0.199	0.194	0.115	0.294	0.048	0.313	0.001	0.005	0.806	0.198	0.281
Compound_296	CCCCCCCCCCCCCCc1cc(Cl)c(cc1OCCOC(=O)NC1=NN(C(=O)C1)c1cccc(c1)Cl)C	0.562	0.681	0.881	0.555	0.616	0.821	0.657	0.836	0.418	0.775	0.329
Compound_297	CCCCCCCCCCCCCC(=O)NC(=N)N	0.145	0.058	0.043	0.332	0.014	0.643	0.062	0.062	0.345	0.359	0.117
Compound_298	CCCCN1CC(=O)N=C1N	0.046	0.327	0.189	0.612	0.004	0.033	0.0	0.702	0.336	0.149	0.219
Compound_299	CCCCCCN1CC(=O)N=C1N	0.087	0.327	0.189	0.613	0.01	0.104	0.0	0.716	0.46	0.14	0.254
Compound_300	CCCCCCCCCCN1CC(=O)N=C1N	0.207	0.327	0.189	0.613	0.015	0.147	0.001	0.716	0.591	0.14	0.254
Compound_301	CCCCCCCCCCCCN1CC(=O)N=C1N	0.207	0.327	0.189	0.613	0.015	0.147	0.001	0.716	0.591	0.14	0.254
Compound_302	CCCCCCCCCCCCCCN1CC(=O)N=C1N	0.207	0.327	0.189	0.613	0.021	0.397	0.123	0.716	0.591	0.14	0.254
Compound_303	CCCCCCCCCCCCCCCCN1CC(=O)N=C1N	0.207	0.327	0.189	0.613	0.021	0.397	0.123	0.716	0.591	0.14	0.254
Compound_304	CCCCCCc1c(N)nc(nc1N)N	0.453	0.373	0.326	0.509	0.117	0.45	0.035	0.235	0.955	0.568	0.237
Compound_305	CCCCCCCCc1c(N)nc(nc1N)N	0.593	0.373	0.326	0.509	0.117	0.45	0.035	0.235	0.983	0.568	0.237
Compound_306	CCCCCCCCCCCCCCCCCCN1CC(=O)N=C1N	0.207	0.327	0.189	0.613	0.021	0.397	0.123	0.716	0.591	0.14	0.254
Compound_307	CCCCCCCCCCc1c(N)nc(nc1N)N	0.593	0.373	0.326	0.509	0.117	0.45	0.035	0.235	0.983	0.568	0.237
Compound_308	CCCCCCCCCCCCc1c(N)nc(nc1N)N	0.593	0.373	0.326	0.509	0.149	0.511	0.105	0.235	0.983	0.568	0.237
Compound_309	CCCCCCCCCCCCCCc1c(N)nc(nc1N)N	0.593	0.373	0.326	0.509	0.151	0.648	0.171	0.235	0.983	0.568	0.237
Compound_310	OCCN(COc1nsc2c1cccc2)C	0.245	0.543	0.708	0.147	0.143	0.617	0.028	0.531	0.105	0.13	0.415
Compound_311	CCCCCCCCCCCCCCCCc1c(N)nc(nc1N)N	0.593	0.373	0.326	0.509	0.151	0.648	0.171	0.235	0.983	0.568	0.237
Compound_312	CCCCCCCCCCCCCCCCCCc1c(N)nc(nc1N)N	0.593	0.373	0.326	0.509	0.151	0.648	0.171	0.235	0.983	0.568	0.237
Compound_313	CCN(COc1nsc2c1cccc2)CC	0.316	0.605	0.326	0.153	0.125	0.681	0.135	0.488	0.502	0.982	0.645
Compound_314	CCCNC(=O)OCCOC(=O)C=C	0.419	0.158	0.338	0.53	0.511	0.64	0.055	0.994	0.536	0.704	0.419
Compound_315	BrCC(=O)OCC(COC(=O)CBr)O	0.691	0.066	0.039	0.676	0.626	0.211	0.07	0.632	0.42	0.899	0.922
Compound_316	O=C1C=C[C@]2(C(=C1)C(C)C[C@@H]1[C@]2(Cl)C(O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.961	1.0	0.046	0.989	0.926	0.931	0.371	0.326	0.244	0.964	0.117
Compound_317	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)C(O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O)C)C	0.941	1.0	0.01	0.913	0.679	0.632	0.008	0.021	0.119	0.149	0.084
Compound_318	O=C(c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)Cl)C(=O)Cl)OCCOC(=O)C(=C)C	0.804	0.422	0.905	0.671	0.389	0.237	0.956	0.971	0.68	0.993	0.792
Compound_319	ClC(=O)c1cc(C(=O)OCCOC(=O)C(=C)C)c(cc1C(=O)OCCOC(=O)C(=C)C)C(=O)Cl	0.827	0.422	0.905	0.671	0.257	0.226	0.948	0.971	0.68	0.993	0.792
Compound_320	BrC1(COC(OC1)CC1OCC(CO1)(Br)N(=O)=O)N(=O)=O	0.562	0.553	0.279	0.668	0.262	0.348	0.649	0.989	0.679	0.724	0.602
Compound_321	CCCCCCCCCCC#CC(OCC)OCC	0.911	0.158	0.449	0.515	0.143	0.912	1.0	0.943	0.657	0.999	0.687
Compound_322	CCC/C=C/C(=O)OCC(C)C	0.963	0.029	0.17	0.729	0.693	0.2	0.996	0.983	0.694	0.985	0.88
Compound_323	C=CC(=O)OCCCc1ccco1	0.616	0.189	0.508	0.662	0.044	0.206	0.981	0.996	0.511	0.803	0.828
Compound_324	CCOCCc1ccccc1c1ccccc1	0.655	0.517	0.931	0.733	0.23	0.305	0.989	0.833	0.365	0.968	0.902
Compound_325	N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1	0.676	0.662	0.828	0.684	0.969	0.567	0.991	0.912	0.839	0.922	0.976
Compound_326	CCOc1cc(N=Nc2ccc(c(c2)S(=O)(=O)O)Cl)c(cc1NC(=O)Nc1cc(C)c(cc1OCC)N=Nc1ccc(c(c1)S(=O)(=O)O)Cl)C	0.56	0.496	0.984	0.512	0.741	0.654	0.632	0.612	0.399	0.939	0.394
Compound_327	O=C(Nc1ccc(cc1)OCCN1CCOCC1)OC1CCCCC1	0.461	0.389	0.144	0.496	0.711	0.714	0.174	0.691	0.267	0.966	0.307
Compound_328	CCOC(=O)CSCCC=O	0.63	0.036	0.293	0.619	0.224	0.384	0.998	0.823	0.479	0.974	0.943
Compound_329	Ic1cc(I)c2c(c1)c(=O)cc(o2)C(=O)O	0.593	0.487	0.826	0.428	0.425	0.167	0.678	0.734	0.181	0.671	0.665
Compound_330	CCOC(=O)C(C(=O)c1cc(ccc1Cl)N(=O)=O)C(=O)OCC	0.968	0.459	0.679	0.691	0.675	0.609	0.951	0.664	0.457	0.991	0.746
Compound_331	CC(=O)Nc1cc(Oc2ccccc2)c(cc1Cl)N	0.442	0.696	0.8	0.506	0.368	0.426	0.97	0.398	0.642	0.943	0.905
Compound_332	COC(=O)C1CN(CCC1=O)Cc1ccccc1	0.074	0.392	0.135	0.081	0.013	0.141	0.005	0.081	0.232	0.005	0.038
Compound_333	OCCNC(=O)c1cc(CC(C)C)cc(c1O)OC	0.196	0.5	0.051	0.359	0.021	0.347	0.064	0.519	0.244	0.009	0.016
Compound_334	O=N(=O)C1C(=O)c2ccccc2c2c(C1=O)cccc2	0.609	0.72	0.916	0.779	0.241	0.894	0.066	0.988	0.76	0.996	0.872
Compound_335	COc1cc(cc(c1)OC)NC(=O)c1ccccc1	0.768	0.765	0.963	0.776	0.535	0.3	0.967	0.064	0.748	0.215	0.473
Compound_336	NCCCNC(=O)O	0.061	0.136	0.007	0.128	0.03	0.034	0.0	0.066	0.332	0.0	0.062
Compound_337	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)C	0.902	0.061	0.08	0.649	0.093	0.197	0.834	0.407	0.098	0.855	0.565
Compound_338	CC(=O)OCC1=C(C(=O)OCC(=O)c2ccc(cc2)Cl)N2[C@H](SC1)C(C2=O)NC(=O)Cc1cccs1	0.352	0.255	0.193	0.333	0.448	0.29	0.145	0.501	0.4	0.896	0.164
Compound_339	O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC1[C@]2(O1)C(=O)C)C)C	0.879	1.0	0.078	0.741	0.924	0.866	0.017	0.976	0.109	0.533	0.312
Compound_340	OCC(=O)[C@@]1(O)C(O)C[C@@H]2[C@]1(C)CC1O[C@]31[C@H]2CCC1=CC(=O)C=C[C@]31C	0.891	1.0	0.04	0.892	0.969	0.895	0.142	0.684	0.124	0.016	0.109
Compound_341	S=c1[nH]c2[nH]c(=O)c(nc2c(=O)[nH]1)C	0.306	0.563	0.13	0.327	0.195	0.682	0.044	0.102	0.91	0.339	0.745
Compound_342	CCC(CC(=O)OOc1ccccc1)(C)C	0.852	0.228	0.527	0.555	0.244	0.143	0.35	0.757	0.566	0.777	0.188
Compound_343	O=C(CCC(=O)O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.404	0.495	0.737	0.408	0.751	0.626	0.739	0.156	0.404	0.656	0.354
Compound_344	CCN(c1cc(Cl)c(cc1Oc1ccc(cc1)Cl)N(=O)=O)CC	0.651	0.759	0.819	0.631	0.5	0.405	0.136	0.958	0.547	0.996	0.947
Compound_345	Clc1ccc(cc1)Sc1cc(N(=O)=O)c(cc1N(C)C)Cl	0.841	0.595	0.862	0.607	0.648	0.654	0.997	0.975	0.576	1.0	0.943
Compound_346	CC(=O)c1cc(ccc1O)NS(=O)(=O)c1ccccc1	0.205	0.301	0.364	0.434	0.487	0.792	0.319	0.335	0.343	0.184	0.243
Compound_347	Cn1c(NC(=O)N)nnc(c1=C)C	0.205	0.31	0.006	0.271	0.1	0.11	0.002	0.149	0.642	0.002	0.231
Compound_348	Oc1ccc(cc1)Nc1ccc(c(c1N(=O)=O)S(=O)(=O)O)N(=O)=O	0.76	0.342	0.943	0.469	0.733	0.631	0.144	0.972	0.542	0.321	0.487
Compound_349	Sc1cccc(c1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)c1cccc(c1)S	0.897	0.565	0.86	0.581	0.74	0.777	0.866	0.903	0.446	0.506	0.933
Compound_350	CCOc1ccc(cc1)N=Nc1ccc(cc1N)N	0.94	0.908	0.996	0.768	0.691	0.943	0.606	0.931	0.572	0.881	0.935
Compound_351	CCCCCCCCCCCCOC(=O)C1CCCCC1	0.874	0.06	0.172	0.694	0.105	0.08	0.999	0.64	0.72	0.996	0.69
Compound_352	Brc1ccc2c(c1)c(c1ccccn1)c([nH]2)c1ccccc1	0.782	0.647	0.969	0.549	0.668	0.652	0.972	0.229	0.848	0.769	0.7
Compound_353	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)N(=O)=O	0.54	0.378	0.835	0.474	0.694	0.621	0.964	0.954	0.417	0.976	0.602
Compound_354	O=C1OCc2c(N1)ccc(c2)N(=O)=O	0.785	0.529	0.916	0.624	0.075	0.853	0.372	0.97	0.632	0.388	0.486
Compound_355	CCCCCCCCCCCCCCCCCC(=O)NCCOCC(=O)O	0.049	0.116	0.001	0.229	0.024	0.277	0.354	0.1	0.362	0.102	0.057
Compound_356	CCCCN(CCCC)CCCN(CCCC)CCCC	0.258	0.23	0.081	0.115	0.031	0.339	0.913	0.347	0.774	0.936	0.366
Compound_357	CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)[O-]	0.957	0.151	0.512	0.475	0.099	0.049	0.988	0.239	0.727	0.984	0.958
Compound_358	CCCC(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N	0.019	0.039	0.005	0.298	0.227	0.015	0.001	0.001	0.154	0.192	0.108
Compound_359	COC(=O)c1ccc(cc1OC(=O)C)SC(=O)N(C)C	0.271	0.565	0.821	0.632	0.291	0.423	0.148	0.017	0.308	0.279	0.112
Compound_360	COC(=O)c1ccc(cc1OC(=O)C)OC(=S)N(C)C	0.345	0.534	0.418	0.608	0.187	0.446	0.31	0.016	0.83	0.515	0.046
Compound_361	COC(=O)c1ccc(cc1O)OC(=S)N(C)C	0.486	0.534	0.153	0.587	0.267	0.731	0.299	0.01	0.57	0.28	0.027
Compound_362	CCCCNc1ccc(cc1)N	0.499	0.277	0.888	0.442	0.087	0.363	0.001	0.473	0.754	0.514	0.163
Compound_363	CNCc1c(Cl)cccc1N(=O)=O	0.864	0.29	0.53	0.492	0.543	0.264	0.083	0.981	0.534	0.434	0.76
Compound_364	CCN(c1ccc(c(c1)C)N=Nc1sc(cc1N(=O)=O)N(=O)=O)CCC(=O)OCCOc1ccccc1	0.435	0.744	0.5	0.7	0.676	0.714	0.207	0.993	0.555	0.823	0.743
Compound_365	CCCCCCCCC(=O)OCC(CO)(CO)CO	0.902	0.074	0.118	0.715	0.071	0.069	0.535	0.589	0.099	0.877	0.57
Compound_366	CCCC(=O)OCC(COC(=O)CCC)(CO)CO	0.7	0.071	0.097	0.704	0.091	0.057	0.288	0.43	0.199	0.708	0.666
Compound_367	C=CCCCCCCCCOC(=O)c1ccccc1	0.885	0.21	0.615	0.719	0.16	0.459	0.998	0.809	0.406	0.996	0.735
Compound_368	OC(=O)CCC(=O)OCc1cnc(c2c1COC(O2)(C)C)C	0.343	0.632	0.391	0.292	0.042	0.228	0.013	0.344	0.451	0.971	0.806
Compound_369	CCCCOCCOC(=O)C(C)C	0.864	0.02	0.103	0.711	0.129	0.028	0.983	0.301	0.367	0.991	0.731
Compound_370	CC(=O)OC[C@H]([C@H]1OC[C@@H]([C@H]1OC(=O)C)O)OC(=O)C	0.727	0.383	0.032	0.625	0.253	0.188	0.256	0.042	0.633	0.654	0.788
Compound_371	CCCCCCCCCCCC(=O)OC[C@@H]([C@H]([C@@H]([C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O	0.894	0.038	0.041	0.772	0.347	0.162	0.875	0.135	0.208	0.882	0.727
Compound_372	CCOC(=O)c1cc(Cl)c(c(c1)OC)O	0.626	0.161	0.963	0.675	0.792	0.366	0.831	0.139	0.235	0.898	0.283
Compound_373	Oc1ccc2c(c1)oc(=O)c(c2)C(=O)Nc1ccccc1	0.697	0.872	0.99	0.747	0.907	0.945	0.98	0.866	0.563	0.81	0.736
Compound_374	CCOc1cc(N=Nc2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1NCCC(=O)OC)NC(=O)C	0.731	0.763	0.965	0.533	0.69	0.652	0.14	0.34	0.441	0.576	0.492
Compound_375	CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O	0.631	0.02	0.092	0.35	0.138	0.143	0.943	0.321	0.178	0.7	0.416
Compound_376	CCc1ccc(c(c1)N)O	0.628	0.448	0.935	0.528	0.344	0.301	0.941	0.859	0.699	0.422	0.863
Compound_377	CCCCCCCCCCCCCCCCC=C1OC(C1=O)CCCCCCCCCCCCCCCC	0.933	0.32	0.143	0.636	0.201	0.452	1.0	0.825	0.496	1.0	0.786
Compound_378	OCCOC(=O)CCCCC(=O)O	0.421	0.121	0.048	0.337	0.108	0.22	0.352	0.207	0.286	0.574	0.355
Compound_379	COC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)Nc1ccc(cc1)Oc1ccccc1	0.742	0.788	0.972	0.663	0.923	0.708	0.949	0.939	0.759	0.374	0.677
Compound_380	COc1cc(N=Nc2cc(cc3c2ccc(c3)S(=O)(=O)O)S(=O)(=O)O)c(cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc(cc2c1ccc(c2)S(=O)(=O)O)S(=O)(=O)O)C	0.631	0.56	0.988	0.501	0.756	0.677	0.724	0.674	0.461	0.567	0.349
Compound_381	OCC[C@H](OCC[C@@H](O)C)C	0.756	0.159	0.02	0.514	0.073	0.065	0.686	0.138	0.071	0.649	0.291
Compound_382	CC(CCOCCC(O)C)O	0.763	0.169	0.025	0.485	0.073	0.065	0.686	0.076	0.163	0.82	0.366
Compound_383	Nc1ccc(c(c1)C)S(=O)(=O)N	0.086	0.137	0.014	0.237	0.081	0.219	0.133	0.0	0.212	0.031	0.15
Compound_384	OCCC(OC(CCO)C)C	0.752	0.127	0.081	0.485	0.073	0.065	0.686	0.201	0.151	0.171	0.475
Compound_385	O=C1Oc2c3ccccc3ccc2C(C1)(C)C	0.511	0.633	0.653	0.669	0.518	0.43	0.732	0.923	0.693	0.774	0.361
Compound_386	CCOc1ccc2c(c1)sc(n2)NC(=O)CS	0.661	0.652	0.982	0.632	0.448	0.856	0.062	0.027	0.738	0.024	0.727
Compound_387	Oc1ccc2c(c1)Sc1c(C32OC(=O)c2c3cccc2)ccc(c1)O	0.842	0.619	0.903	0.684	0.949	0.741	0.959	0.091	0.434	0.933	0.692
Compound_388	NC1=NC(=O)CN1CCCCCCCCCCCCN1CC(=O)N=C1N	0.207	0.219	0.174	0.589	0.077	0.712	0.1	0.658	0.309	0.064	0.286
Compound_389	NC1=NC(=O)CN1CCCCCCCCN1CC(=O)N=C1N	0.191	0.219	0.174	0.589	0.063	0.658	0.002	0.658	0.309	0.064	0.286
Compound_390	NC1=NC(=O)CN1CCCCCCN1CC(=O)N=C1N	0.092	0.219	0.174	0.589	0.055	0.646	0.0	0.658	0.286	0.064	0.286
Compound_391	NC1=NC(=O)CN1CCCCN1CC(=O)N=C1N	0.038	0.219	0.174	0.588	0.056	0.6	0.0	0.708	0.249	0.064	0.286
Compound_392	NC1=NC(=O)CN1CCN1CC(=O)N=C1N	0.057	0.249	0.621	0.635	0.049	0.544	0.0	0.815	0.232	0.013	0.267
Compound_393	CC(CCCCCCCCCCOC(=O)c1ccccc1O)C	0.805	0.33	0.614	0.634	0.574	0.474	0.858	0.099	0.117	0.719	0.361
Compound_394	CCC1(CO)COC(=O)CCCCC(=O)OC1	0.663	0.248	0.099	0.532	0.073	0.067	0.145	0.2	0.24	0.515	0.428
Compound_395	Cc1ccc(c(c1)C)n1c(=O)c2cccc3c2c(c1=O)ccc3N(=O)=O	0.608	0.855	0.983	0.52	0.788	0.859	0.991	0.991	0.534	0.271	0.626
Compound_396	CCCCCCCCCCCCCCCCCCOCCCNCCC(=O)O	0.038	0.135	0.021	0.219	0.071	0.065	0.125	0.036	0.346	0.099	0.122
Compound_397	O=C1CCCCC(=O)OCC(CO1)(C)C	0.747	0.247	0.325	0.682	0.052	0.038	0.93	0.773	0.267	0.857	0.429
Compound_398	O=C1CCCCCCCCC(=O)OCC(CO1)(C)C	0.934	0.247	0.325	0.682	0.062	0.036	0.988	0.773	0.108	0.857	0.773
Compound_399	CC(CCOCCC(C)(C)C)(C)C	0.794	0.093	0.194	0.534	0.076	0.067	0.961	0.395	0.744	0.991	0.845
Compound_400	CN(CCC(=O)c1ccc(cc1)c1ccc(cc1)Br)C	0.662	0.415	0.046	0.257	0.166	0.643	0.146	0.365	0.421	0.005	0.118
Compound_401	OC(=O)CCCCCNc1nc(=O)[nH]c(=O)[nH]1	0.081	0.225	0.272	0.14	0.029	0.113	0.0	0.048	0.147	0.007	0.377
Compound_402	CN(NC(=O)NC1CCC(CC1)CC1CCC(CC1)NC(=O)NN(C)C)C	0.173	0.418	0.502	0.355	0.17	0.709	0.443	0.33	0.456	0.3	0.193
Compound_403	CCOCCOP(=O)(OCCOCC)O	0.869	0.087	0.16	0.31	0.13	0.086	0.619	0.003	0.404	0.852	0.425
Compound_404	CCCOC(=O)c1ccc(cc1)N	0.154	0.312	0.967	0.64	0.066	0.898	0.988	0.012	0.511	0.008	0.445
Compound_405	CCCCCCCC(=O)O[C@@H]([C@H]1OC[C@@H]([C@H]1OC(=O)CCCCCCC)OC(=O)CCCCCCC)CO	0.868	0.459	0.027	0.61	0.239	0.229	0.903	0.286	0.26	0.683	0.886
Compound_406	C[C@H]1CC[C@H]([C@H](C1)OCC(=O)O)C(C)C	0.801	0.37	0.024	0.228	0.095	0.059	0.709	0.218	0.244	0.572	0.076
Compound_407	Clc1c2=Nc3ccc(c(c3Oc2c(c2=Nc3c(Oc12)c(c(cc3)Nc1ccc(c(c1S(=O)(=O)O)S(=O)(=O)O)Nc1nc(Cl)nc(n1)Cl)S(=O)(=O)O)Cl)S(=O)(=O)O)Nc1ccc(c(c1S(=O)(=O)O)S(=O)(=O)O)Nc1nc(Cl)nc(n1)Cl	0.63	0.437	0.988	0.487	0.712	0.652	0.591	0.212	0.534	0.781	0.603
Compound_408	Clc1nc(Cl)nc(n1)Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccc2c(c1S(=O)(=O)O)Oc1c(=N2)c(Cl)c2c(=Nc3c(O2)c(c(cc3)Nc2ccc(c(c2S(=O)(=O)O)S(=O)(=O)O)Nc2nc(Cl)nc(n2)Cl)S(=O)(=O)O)c1Cl	0.631	0.437	0.995	0.522	0.713	0.652	0.547	0.412	0.537	0.781	0.603
Compound_409	CCCCCC#C/C=C/C(=O)OC	0.929	0.096	0.28	0.65	0.673	0.93	0.999	0.998	0.863	0.996	0.697
Compound_410	CCOC(=O)CC1(CBr)OCCO1	0.733	0.301	0.407	0.688	0.33	0.124	0.984	0.979	0.318	0.992	0.942
Compound_411	COC(=O)c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl	0.874	0.548	0.979	0.587	0.978	0.825	0.994	0.947	0.665	0.919	0.913
Compound_412	COc1ccc(cc1NC(=O)CC(=O)c1cccc(c1)N)S(=O)(=O)O	0.332	0.433	0.628	0.383	0.471	0.625	0.101	0.062	0.426	0.032	0.468
Compound_413	CC(c1ccc2c(c1)c(ccc2)C(C)C)C	0.774	0.493	0.784	0.641	0.21	0.203	0.938	0.908	0.888	0.999	0.911
Compound_414	CC(c1cc2ccccc2cc1C(C)C)C	0.839	0.384	0.829	0.644	0.21	0.203	0.938	0.932	0.897	0.999	0.928
Compound_415	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CO)CO	0.77	0.125	0.044	0.529	0.026	0.679	0.71	0.084	0.187	0.022	0.368
Compound_416	Oc1cc(Cc2cc(O)cc(c2)S(=O)(=O)O)cc(c1)S(=O)(=O)O	0.642	0.485	0.819	0.341	0.704	0.657	0.724	0.398	0.433	0.771	0.205
Compound_417	CC(=O)OCCCCOCCOCCOCCCCOC(=O)C	0.87	0.011	0.12	0.682	0.218	0.149	0.996	0.388	0.89	0.991	0.881
Compound_418	N#CNC(=NC)OC	0.451	0.171	0.586	0.435	0.092	0.042	0.016	0.441	0.838	0.181	0.426
Compound_419	COC(=O)c1cc(ccc1OC)S(=O)(=O)O	0.304	0.398	0.695	0.391	0.159	0.368	0.051	0.009	0.302	0.165	0.091
Compound_420	CCOC(=O)OC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)NC	0.232	0.472	0.537	0.234	0.08	0.574	0.005	0.105	0.11	0.189	0.533
Compound_421	O=C1NC(=O)CN1CCCCCCCCCCN1CC(=O)NC1=O	0.35	0.206	0.06	0.263	0.233	0.378	0.038	0.112	0.419	0.677	0.463
Compound_422	O=C1NC(=O)CN1CCCCCCCCCCCCN1CC(=O)NC1=O	0.35	0.206	0.06	0.263	0.233	0.378	0.038	0.112	0.419	0.677	0.463
Compound_423	O=C1NC(=O)CN1CCCCCCN1CC(=O)NC1=O	0.156	0.206	0.06	0.263	0.157	0.248	0.003	0.112	0.403	0.677	0.463
Compound_424	O=C1NC(=O)CN1CCCCCCCCN1CC(=O)NC1=O	0.323	0.206	0.06	0.263	0.188	0.312	0.014	0.112	0.419	0.677	0.463
Compound_425	O=C1NC(=O)CN1CCCCN1CC(=O)NC1=O	0.06	0.206	0.06	0.263	0.136	0.146	0.002	0.112	0.358	0.677	0.463
Compound_426	NCCOP(=O)(OCCN)OCC	0.279	0.113	0.404	0.425	0.022	0.013	0.002	0.006	0.155	0.005	0.205
Compound_427	CCCCOP(=O)(OCCN)OCCN	0.224	0.089	0.067	0.404	0.039	0.019	0.004	0.016	0.349	0.009	0.214
Compound_428	O=C1CN=C(O1)N	0.076	0.277	0.068	0.366	0.025	0.018	0.0	0.065	0.403	0.001	0.295
Compound_429	Cc1cc(C)nc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O	0.134	0.411	0.462	0.45	0.562	0.537	0.209	0.24	0.331	0.006	0.271
Compound_430	CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)OCC	0.528	0.53	0.982	0.374	0.548	0.636	0.289	0.714	0.4	0.015	0.347
Compound_431	CC(C1CCC(CC1)OC(=O)C(=C)C)C	0.992	0.333	0.015	0.495	0.645	0.084	0.889	0.775	0.764	1.0	0.791
Compound_432	CCOC(=O)C(=O)OCCc1ccccc1	0.389	0.154	0.688	0.654	0.024	0.044	0.997	0.437	0.481	0.761	0.593
Compound_433	Clc1ccc(cc1)C(=O)c1cc(Cl)c(cc1O)C	0.777	0.625	0.97	0.799	0.885	0.782	0.476	0.631	0.471	0.984	0.937
Compound_434	CCCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)NO	0.662	0.619	0.962	0.639	0.697	0.665	0.657	0.99	0.533	0.345	0.567
Compound_435	CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)CC(=O)Nc1cc(OC)c(cc1Cl)OC	0.527	0.729	0.527	0.504	0.591	0.74	0.938	0.403	0.467	0.729	0.706
Compound_436	CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)c1ccccc1C(=O)O	0.059	0.298	0.002	0.185	0.013	0.167	0.004	0.006	0.382	0.021	0.059
Compound_437	CCCCCCC=C(C(=O)C)C(=O)C	0.987	0.052	0.609	0.647	0.219	0.146	0.928	0.923	0.867	1.0	0.988
Compound_438	COc1cc(ccc1O)C(Oc1ccccc1)Oc1ccccc1	0.724	0.508	0.596	0.707	0.964	0.509	0.667	0.027	0.451	0.766	0.445
Compound_439	O=C(C(C)C)OCCc1cc(C)cc(c1)C	0.383	0.139	0.51	0.66	0.067	0.042	0.957	0.419	0.356	0.129	0.306
Compound_440	CCCCCCCCCCCCCCCCCCNC(=O)N(CCNC(=O)N)CCNC(=O)N	0.086	0.061	0.008	0.187	0.061	0.459	0.044	0.056	0.724	0.091	0.19
Compound_441	CCCCCCCCCCCC(=O)OCCCCCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.171	0.996	0.89
Compound_442	CCCCc1ccc(c(c1)O)C	0.784	0.204	0.57	0.549	0.34	0.276	0.319	0.914	0.587	0.953	0.432
Compound_443	CCC(=O)OC(CCCC(=C)C=C)(C)C	0.881	0.048	0.7	0.649	0.342	0.019	0.633	0.999	0.213	0.999	0.941
Compound_444	CCCCOC(=O)C1CCC(CC1)C(=O)OC1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.973	1.0	0.028	0.856	0.968	0.901	0.368	0.637	0.414	0.999	0.398
Compound_445	O=C1C=C[C@]2(C(=C1)C(C)C[C@@H]1[C@@H]2C(O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C(I)I)C)C	0.952	1.0	0.03	0.963	0.918	0.601	0.009	0.434	0.149	0.603	0.313
Compound_446	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)OC(=O)C)C(=O)C	0.938	1.0	0.019	0.72	0.472	0.871	0.47	0.657	0.18	0.987	0.259
Compound_447	O=C(c1ccccc1)Oc1ccc(cc1)CCC(=O)C	0.865	0.687	0.544	0.716	0.798	0.901	0.962	0.321	0.516	0.19	0.202
Compound_448	CCCCCOC(=O)c1ccc(cc1O)C	0.564	0.343	0.707	0.612	0.403	0.327	0.029	0.647	0.481	0.436	0.615
Compound_449	CCCCCCCCCCCCCCCCCCN(C(=O)CCCCC(=O)O)CCCCCCCCCCCCCCCCCC	0.529	0.094	0.108	0.178	0.046	0.448	0.88	0.045	0.328	0.19	0.167
Compound_450	CCN(CCNC(=O)c1cc(Br)c(cc1OC)NC(=O)C)CC	0.166	0.419	0.072	0.189	0.103	0.635	0.013	0.002	0.411	0.03	0.115
Compound_451	CC(=O)Oc1ccccc1C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C	0.846	0.95	0.071	0.912	0.723	0.9	0.488	0.056	0.337	0.556	0.349
Compound_452	OC(=O)CCC(=O)OCC(=O)[C@@]1(O)C(O)C[C@@H]2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.926	1.0	0.178	0.871	0.873	0.877	0.215	0.038	0.393	0.256	0.019
Compound_453	CCCCCCCCCCCCCCCCCCc1ccc(cc1)C	0.888	0.104	0.408	0.565	0.113	0.442	0.999	0.93	0.937	1.0	0.515
Compound_454	CCCCCCCCCCCCCCCCCCc1ccccc1C	0.888	0.218	0.747	0.549	0.108	0.117	0.992	0.91	0.93	1.0	0.673
Compound_455	CC(=O)CC1=CC[C@]23C[C@H]1C(C)(C)[C@H]2CC[C@@H]3C	0.989	0.478	0.446	0.644	0.5	0.232	0.023	0.887	0.427	0.999	0.757
Compound_456	[O-]P(=O)(OCCN(CCN(CCOP(=O)(O)O)CCOP(=O)([O-])[O-])CCOP(=O)([O-])[O-])[O-]	0.244	0.11	0.014	0.11	0.35	0.385	0.003	0.102	0.23	0.128	0.305
Compound_457	COc1cc(Cl)c[nH]c1=O	0.434	0.419	0.318	0.497	0.322	0.159	0.745	0.046	0.58	0.158	0.221
Compound_458	O=CN[C@H](C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)Cc1ccccc1	0.383	0.541	0.068	0.262	0.058	0.144	0.171	0.103	0.392	0.593	0.276
Compound_459	CCCCCCOc1ccc(cc1)CCC(=O)OC(=O)CCc1ccc(cc1)OCCCCCC	0.686	0.677	0.777	0.69	0.742	0.933	0.995	0.988	0.586	0.95	0.928
Compound_460	CCCCC(=O)OCc1occc1C	0.335	0.245	0.13	0.452	0.033	0.068	0.868	0.519	0.405	0.994	0.851
Compound_461	OC(=O)CCCc1cccc2c1OCO2	0.342	0.327	0.863	0.247	0.091	0.178	0.806	0.042	0.318	0.699	0.398
Compound_462	BrCCc1ccc(c2c1cccn2)O	0.585	0.672	0.731	0.537	0.449	0.602	0.237	0.702	0.668	0.992	0.97
Compound_463	O=C1NC(=O)CN1CCNCCN1CC(=O)NC1=O	0.055	0.186	0.004	0.177	0.125	0.068	0.001	0.021	0.237	0.091	0.415
Compound_464	c1ccc2c(c1)c(co2)c1ccc(cc1)c1nnc(o1)c1cc2c(o1)ccc1c2cccc1	0.313	0.738	0.993	0.894	0.648	0.651	0.971	0.499	0.521	0.638	0.848
Compound_465	c1ccc2c(c1)c(oc2)c1ccc(cc1)c1nnc(o1)c1cc2c(o1)cc1c(c2)cccc1	0.297	0.738	0.988	0.836	0.648	0.651	0.971	0.86	0.558	0.638	0.848
Compound_466	c1ccc(cc1)c1nnc(o1)c1occ2c1cccc2	0.485	0.729	0.965	0.81	0.468	0.613	0.973	0.809	0.631	0.708	0.828
Compound_467	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-]	0.494	0.462	0.601	0.528	0.676	0.702	0.751	0.632	0.392	0.605	0.463
Compound_468	Cc1cc(Cl)c(cc1C1=NN(CC1)c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])Cl	0.572	0.589	0.679	0.482	0.555	0.653	0.76	0.905	0.399	0.498	0.403
Compound_469	CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.846	0.782	1.0	0.999	0.986	1.0	0.94
Compound_470	CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.846	0.782	1.0	0.999	0.986	1.0	0.94
Compound_471	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.898	0.795	1.0	0.999	0.986	1.0	0.94
Compound_472	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.898	0.795	1.0	0.999	0.986	1.0	0.94
Compound_473	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.898	0.795	1.0	0.999	0.986	1.0	0.94
Compound_474	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.898	0.795	1.0	0.999	0.986	1.0	0.94
Compound_475	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.898	0.795	1.0	0.999	0.986	1.0	0.94
Compound_476	OC(=O)CNc1cscc1	0.212	0.376	0.405	0.133	0.39	0.228	0.006	0.007	0.201	0.001	0.451
Compound_477	CCOC(=O)CCc1ccc(c(c1)F)O	0.727	0.324	0.5	0.676	0.654	0.559	0.919	0.895	0.224	0.93	0.546
Compound_478	O=C(C1(Br)CCCC1)c1cccs1	0.77	0.461	0.3	0.613	0.765	0.739	0.994	0.974	0.442	0.998	0.826
Compound_479	CCOC(=O)CCC1(C)OCCO1	0.746	0.32	0.407	0.614	0.136	0.163	0.994	0.371	0.287	0.988	0.871
Compound_480	CC(COC(=O)c1ccc(cc1)N)C	0.154	0.347	0.919	0.612	0.068	0.906	0.987	0.005	0.541	0.02	0.287
Compound_481	Cc1ccc(cc1)S(=O)(=O)N=N#N	0.517	0.273	0.915	0.49	0.158	0.102	0.897	0.009	0.404	0.507	0.267
Compound_482	O=C1O[C@@H]2[C@H](C1)[C@H]([C@@H](C2)OC(=O)c1ccccc1)C=C(C(CCC1CCCCC1)O)Br	0.9	0.55	0.052	0.748	0.852	0.74	0.953	0.807	0.307	0.953	0.841
Compound_483	O=C(Oc1ccccc1)CCC1CCCCC1	0.866	0.367	0.392	0.64	0.637	0.182	0.984	0.584	0.195	0.985	0.348
Compound_484	NC1=NC(=O)CN1CCNCCN1CC(=O)N=C1N	0.03	0.182	0.1	0.499	0.048	0.523	-0.0	0.183	0.133	0.003	0.215
Compound_485	CC(OC(=O)n1c2ccccc2n(c1=S)C(=O)OC(C)C)C	0.628	0.531	0.539	0.447	0.041	0.692	0.225	0.436	0.552	0.78	0.654
Compound_486	COCCOCC(OC)OC	0.793	0.05	0.171	0.449	0.044	0.063	0.869	0.16	0.72	0.912	0.668
Compound_487	CCOc1ccc(cc1)Nc1ccc(c2c1cccc2)C(c1ccc(cc1)N(CC)CC)(c1ccc(cc1)N(CC)CC)O	0.351	0.807	0.827	0.559	0.979	0.942	0.897	0.798	0.6	0.418	0.967
Compound_488	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NNC=NCCC[C@@H](C(=O)O)N)O)O)O)O	0.052	0.158	0.037	0.291	0.14	0.4	0.002	0.019	0.362	0.004	0.254
Compound_489	OC(=O)/C=C/C(=O)Oc1ccc(cc1)C(c1ccc(cc1)O)(C)C	0.906	0.673	0.271	0.485	0.989	0.977	0.99	0.697	0.712	0.725	0.851
Compound_490	Clc1c(Cl)c(N)c2c(c1N)C(=O)c1c(C2=O)c(O)ccc1Cl	0.722	0.641	0.993	0.726	0.7	0.603	0.967	0.938	0.535	0.839	1.0
Compound_491	Nc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)ccc(c2)S(=O)(=O)O	0.553	0.465	0.981	0.467	0.871	0.651	0.665	0.884	0.399	0.025	0.35
Compound_492	Clc1nc(Nc2ccc(cc2)N=Nc2cc3c(c(c2)S(=O)(=O)O)cc(cc3S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1cc(ccc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.656	0.423	0.996	0.551	0.734	0.657	0.618	0.983	0.463	0.083	0.456
Compound_493	ClCC(=O)NCc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)c(c(c1C)CNC(=O)CCl)C	0.594	0.505	0.878	0.376	0.778	0.647	0.962	0.868	0.433	0.054	0.491
Compound_494	CCCCC(=O)OCCc1scnc1C	0.558	0.557	0.237	0.565	0.07	0.644	0.79	0.566	0.346	0.938	0.865
Compound_495	CCOC(COc1ccc(cc1)C(CC)(C)C)OCC	0.186	0.266	0.386	0.582	0.53	0.931	0.966	0.866	0.626	0.979	0.292
Compound_496	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.626	0.563	0.246	0.662	0.934	0.878	0.83	0.79	0.658	0.064	0.624
Compound_497	OCC(OC(=O)CBr)CO	0.668	0.088	0.051	0.616	0.627	0.232	0.064	0.766	0.373	0.895	0.778
Compound_498	Brc1cc(Br)c(c(c1)S(=O)(=O)O)O	0.729	0.439	0.58	0.439	0.697	0.656	0.923	0.595	0.394	0.955	0.169
Compound_499	BrC(C(=O)OCCOC(=O)C(Br)Br)Br	0.817	0.057	0.163	0.572	0.579	0.479	0.908	0.993	0.886	0.972	0.964
Compound_500	O=C(C(Br)(Br)Br)OCCOC(=O)C(Br)(Br)Br	0.756	0.065	0.711	0.708	0.579	0.499	0.908	0.942	0.898	0.943	0.97
Compound_501	CCOC(=O)C(c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O	0.655	0.527	0.498	0.641	0.683	0.705	0.998	0.639	0.313	0.971	0.934
Compound_502	OC(=O)C(c1cc(Br)c(c(c1)Br)O)c1cc(Br)c(c(c1)Br)O	0.339	0.526	0.122	0.472	0.681	0.706	0.997	0.231	0.301	0.99	0.929
Compound_503	OCC(N1Cn2n(C1)c(=O)ccc2=O)(C)C	0.11	0.55	0.04	0.261	0.32	0.164	0.71	0.063	0.389	0.0	0.091
Compound_504	CCOC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1C(C)C)C(C)C	0.569	0.399	0.885	0.514	0.66	0.773	0.585	0.181	0.303	0.458	0.333
Compound_505	O=C(O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C)CCC(=O)O	0.438	0.905	0.005	0.28	0.891	0.873	0.037	0.575	0.472	0.924	0.412
Compound_506	O=C(OCCCS(=O)(=O)[O-])CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.453	0.432	0.475	0.589	0.206	0.908	0.25	0.941	0.389	0.986	0.273
Compound_507	CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.909	0.135	0.069	0.622	0.413	0.894	0.898	0.871	0.426	0.905	0.566
Compound_508	CCCCCCCCCCOC(=O)CCCCCC	0.874	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.357	0.998	0.912
Compound_509	O=C(c1ccccc1)OCCCCCCCCCCOC(=O)c1ccccc1	0.851	0.54	0.548	0.623	0.398	0.861	0.99	0.064	0.759	0.992	0.934
Compound_510	CCCCCCCCCCCCc1ccc(cc1)OCCCl	0.906	0.162	0.676	0.729	0.587	0.902	0.837	0.933	0.914	1.0	0.973
Compound_511	CCCCOCCOC(=O)CCCOc1ccc(cc1C)Cl	0.457	0.229	0.863	0.708	0.313	0.157	0.521	0.805	0.56	0.999	0.64
Compound_512	CC(COC(=O)CCCOc1ccc(cc1C)Cl)C	0.37	0.25	0.782	0.702	0.256	0.158	0.491	0.85	0.473	0.998	0.238
Compound_513	CCCCCCCCCCCCCCCCCCN(c1ccc(cc1N(=O)=O)C(=O)O)C	0.83	0.315	0.031	0.343	0.555	0.195	0.725	0.97	0.503	0.219	0.701
Compound_514	O=C=Nc1ccccc1Cc1cccc(c1C)N=C=O	0.586	0.693	0.926	0.614	0.54	0.39	0.997	0.839	0.8	0.941	0.737
Compound_515	O=C=Nc1ccc(c(c1)Cl)NNC(=O)C(C)(C)C	0.29	0.561	0.905	0.454	0.373	0.603	0.992	0.301	0.421	0.962	0.379
Compound_516	Nc1ccc(c(c1)Cl)NNC(=O)C(C)(C)C	0.394	0.469	0.858	0.354	0.351	0.586	0.968	0.532	0.421	0.67	0.319
Compound_517	OC(COc1c(C)cccc1Cl)COc1c(C)cccc1Cl	0.11	0.508	0.453	0.575	0.796	0.499	0.224	0.087	0.349	0.893	0.83
Compound_518	O=N(=O)c1ccc(nc1)NCc1ccc(n1C)C	0.326	0.359	0.43	0.504	0.159	0.331	0.001	0.377	0.361	0.015	0.698
Compound_519	CCCNc1nc(OC)ccc1N(=O)=O	0.335	0.476	0.79	0.4	0.212	0.219	0.0	0.92	0.542	0.041	0.332
Compound_520	CCNc1nc(OC)ccc1N(=O)=O	0.344	0.403	0.773	0.431	0.212	0.219	0.0	0.822	0.599	0.066	0.473
Compound_521	CNc1nc(OC)ccc1N(=O)=O	0.529	0.362	0.893	0.431	0.209	0.178	0.008	0.953	0.772	0.236	0.466
Compound_522	OCCNc1nc(OC)ccc1N(=O)=O	0.322	0.326	0.464	0.345	0.222	0.186	0.001	0.791	0.31	0.154	0.331
Compound_523	NCCNc1nc(OC)ccc1N(=O)=O	0.245	0.395	0.689	0.371	0.229	0.239	0.0	0.862	0.376	0.003	0.298
Compound_524	Clc1cccc(n1)N(=O)=O	0.691	0.35	0.783	0.555	0.286	0.361	0.718	0.992	0.902	0.963	0.61
Compound_525	OS(=O)(=O)c1ccc(cc1)CN(c1ccccc1)Cc1ccc(cc1)S(=O)(=O)O	0.342	0.353	0.502	0.302	0.975	0.64	0.931	0.386	0.303	0.168	0.39
Compound_526	CCNc1ccc(cc1C)C(c1ccc(cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)NCC	0.346	0.426	0.74	0.335	0.816	0.746	0.95	0.026	0.4	0.441	0.194
Compound_527	CCOc1ccc(cc1)Nc1ccc(cc1)C(c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)O)CC)c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)O)CC	0.367	0.523	0.728	0.486	0.894	0.761	0.932	0.736	0.327	0.69	0.508
Compound_528	O=C=Nc1ccc(cc1C)Cc1ccccc1N=C=O	0.616	0.672	0.966	0.612	0.725	0.933	0.998	0.817	0.891	0.948	0.785
Compound_529	O=C=Nc1ccccc1Cc1cc(N=C=O)c(c(c1)N=C=O)C	0.738	0.683	0.945	0.599	0.582	0.565	0.997	0.777	0.904	0.888	0.57
Compound_530	O=C=Nc1cc(N=C=O)c(c(c1)Cc1ccccc1N=C=O)C	0.555	0.687	0.949	0.624	0.69	0.544	0.997	0.865	0.932	0.874	0.523
Compound_531	CCCCCCC(CC=CC(C(C(=O)O[C@@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO)(CC(=O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CCO)CCCCCCC(=O)O)O	0.844	0.628	0.018	0.261	0.896	0.614	0.866	0.407	0.431	0.926	0.437
Compound_532	Cc1cc(C)c2c(c(c1)C)ccc2	0.903	0.438	0.972	0.764	0.211	0.128	0.968	0.961	0.933	0.999	0.882
Compound_533	CCCCCCCCCCCCCCCCCCN(c1ccc(cc1N)C(=O)O)C	0.388	0.42	0.063	0.295	0.167	0.375	0.226	0.357	0.649	0.056	0.409
Compound_534	N#CCn1c(N=Nc2ccc(cc2)N(CC(=O)OCc2ccccc2)C)nc(c1C#N)C#N	0.723	0.715	0.934	0.594	0.728	0.659	0.078	0.981	0.591	0.163	0.719
Compound_535	O=Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1C(=O)C)N(=O)=O	0.93	0.801	0.951	0.722	0.12	0.36	0.996	0.99	0.545	0.998	0.968
Compound_536	CC(=CCC)C(=O)Oc1c(C)occc1=O	0.603	0.43	0.281	0.567	0.183	0.551	0.996	0.982	0.637	0.788	0.826
Compound_537	Cc1ccc(s1)C(=O)C(C)C	0.656	0.354	0.564	0.558	0.187	0.543	0.965	0.523	0.384	0.989	0.604
Compound_538	BrCC(=O)OC[C@@H]([C@H]([C@@H]([C@H](OC(=O)CBr)CO)O)O)O	0.676	0.14	0.022	0.637	0.712	0.298	0.118	0.72	0.343	0.856	0.699
Compound_539	BrCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)OC(=O)CBr)O)O	0.684	0.15	0.028	0.581	0.712	0.298	0.118	0.062	0.286	0.843	0.67
Compound_540	BrCC(=O)OC[C@H]([C@H]([C@@H]([C@H](COC(=O)CBr)O)O)O)O	0.652	0.112	0.039	0.66	0.712	0.298	0.118	0.78	0.428	0.614	0.68
Compound_541	OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)OC(=O)CBr	0.704	0.124	0.022	0.529	0.675	0.275	0.06	0.181	0.218	0.882	0.482
Compound_542	BrCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)OC(=O)CBr)O	0.625	0.15	0.028	0.605	0.712	0.298	0.118	0.029	0.286	0.843	0.67
Compound_543	OC[C@H]([C@H]([C@@H]([C@@H](OC(=O)CBr)COC(=O)CBr)O)O)O	0.686	0.14	0.027	0.624	0.712	0.298	0.118	0.078	0.286	0.856	0.699
Compound_544	CCCc1cc(CCC)c(c(c1)CCC)C=O	0.612	0.178	0.145	0.55	0.034	0.196	0.98	0.596	0.979	0.999	0.622
Compound_545	N#CN=NNc1ccccc1Cl	0.666	0.373	0.884	0.62	0.341	0.435	0.948	0.946	0.747	0.812	0.714
Compound_546	CCC(=O)OC1CC23CC(C1C)C(C3CC[C@H]2C)(C)C	0.931	0.598	0.041	0.55	0.594	0.135	0.038	0.8	0.285	1.0	0.53
Compound_547	CCCC(=O)OCCCC1CCCCC1	0.907	0.063	0.2	0.717	0.114	0.024	0.994	0.594	0.608	0.996	0.568
Compound_548	COc1ccc2c3c1cccc3c(=O)n(c2=O)CC(CN)(C)C	0.604	0.762	0.113	0.37	0.13	0.874	0.243	0.039	0.588	0.017	0.205
Compound_549	Oc1cccc(c1)Oc1c(cc(c(c1N(=O)=O)Cl)N(=O)=O)N(=O)=O	0.933	0.744	0.754	0.714	0.875	0.68	0.996	0.988	0.511	0.999	0.985
Compound_550	O=N(=O)c1cc(N(=O)=O)c(c(c1Oc1ccccc1O)N(=O)=O)Cl	0.901	0.712	0.617	0.709	0.829	0.66	0.989	0.991	0.638	0.999	0.98
Compound_551	Oc1ccc(cc1)Oc1c(cc(c(c1N(=O)=O)Cl)N(=O)=O)N(=O)=O	0.925	0.744	0.752	0.731	0.877	0.71	0.99	0.99	0.667	0.999	0.985
Compound_552	CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(c(c1)NC(=O)c1ccc2c(c1O)cccc2)N(CC)CC	0.519	0.642	0.064	0.345	0.49	0.671	0.794	0.909	0.423	0.356	0.187
Compound_553	C=CS(=O)(=O)c1cc(c(cc1C)C)S(=O)(=O)C=C	0.496	0.422	0.901	0.665	0.132	0.647	0.9	0.966	0.397	0.997	0.234
Compound_554	O=C(OC(Cc1ccccc1)(C)C)C=C(C)C	0.659	0.254	0.597	0.723	0.258	0.278	0.846	1.0	0.907	0.985	0.629
Compound_555	CC(c1nccnc1Sc1ccsc1C)C	0.427	0.726	0.656	0.411	0.263	0.748	0.514	0.229	0.871	0.681	0.589
Compound_556	OC(=O)CCc1cccc(c1Br)Br	0.505	0.081	0.415	0.311	0.536	0.645	0.995	0.827	0.424	0.272	0.078
Compound_557	OC(=O)C1CCN(CC1)c1ccccc1	0.325	0.306	0.118	0.253	0.178	0.077	0.06	0.905	0.1	0.026	0.078
Compound_558	BrCC(=O)O[C@H]([C@@H]([C@@H](CO)O)O)[C@H](CO)O	0.734	0.134	0.027	0.522	0.644	0.291	0.06	0.044	0.21	0.858	0.449
Compound_559	OC[C@H]([C@H]([C@@H]([C@H](COC(=O)CBr)O)O)O)O	0.634	0.174	0.032	0.615	0.675	0.275	0.06	0.167	0.284	0.938	0.484
Compound_560	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O)C(=O)C	0.946	1.0	0.039	0.893	0.659	0.884	0.017	0.971	0.178	0.891	0.252
Compound_561	O=C(NC1CCCCC1)OCCOC(=O)C(=C)C	0.287	0.469	0.207	0.503	0.226	0.548	0.016	0.745	0.531	0.932	0.684
Compound_562	CC(=C)C(=O)OCS	0.944	0.152	0.056	0.527	0.22	0.093	0.998	0.921	0.919	0.993	0.955
Compound_563	Nc1cncc(c1O)N	0.24	0.481	0.921	0.56	0.072	0.175	0.015	0.129	0.862	0.672	0.888
Compound_564	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CC	0.894	0.061	0.139	0.726	0.117	0.188	0.763	0.587	0.118	0.855	0.565
Compound_565	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)(CO)CC	0.883	0.049	0.099	0.561	0.19	0.21	0.832	0.225	0.118	0.729	0.805
Compound_566	C1CCc2c(C1)[nH]c1c2cccc1	0.235	0.384	0.927	0.54	0.699	0.725	0.972	0.554	0.871	0.751	0.339
Compound_567	O=C(Nc1ccccc1N(C)C)Nc1ccccc1N(C)C	0.712	0.639	0.915	0.515	0.586	0.508	0.03	0.911	0.805	0.467	0.371
Compound_568	O=C(Nc1ccccc1N(C)C)Nc1ccc(c(c1)Cl)Cl	0.856	0.649	0.998	0.701	0.463	0.684	0.797	0.984	0.538	0.731	0.495
Compound_569	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1cccc(c1)N(C)C	0.742	0.65	1.0	0.722	0.494	0.761	0.956	0.985	0.561	0.601	0.396
Compound_570	CSc1nnnn1c1ccc(cc1)N(=O)=O	0.848	0.407	0.703	0.496	0.23	0.742	0.392	0.857	0.447	0.674	0.841
Compound_571	CSc1nnnn1c1cccc(c1)O	0.571	0.619	0.572	0.519	0.471	0.646	0.127	0.052	0.287	0.197	0.607
Compound_572	COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)OS(=O)(=O)C)OS(=O)(=O)C	0.692	0.763	0.944	0.834	0.64	0.885	0.913	0.896	0.42	0.054	0.349
Compound_573	CCOC(=O)COCCOC(=O)C	0.792	0.013	0.48	0.636	0.041	0.061	0.955	0.502	0.497	0.954	0.893
Compound_574	N#Cc1cc(Br)c(c(c1)Br)OC(=O)Nc1ccc(cc1)Cl	0.917	0.63	0.993	0.791	0.697	0.802	0.803	0.946	0.49	0.986	0.826
Compound_575	CCCCCCCOC1=C(C)CCC1=O	0.833	0.435	0.265	0.499	0.057	0.086	0.982	0.577	0.599	0.999	0.961
Compound_576	CCCCC(=O)Oc1ccc(cc1)CCC(=O)C	0.632	0.156	0.359	0.643	0.374	0.202	0.882	0.849	0.405	0.23	0.236
Compound_577	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)OC(C)(C)C	0.699	0.62	0.397	0.712	0.266	0.726	0.683	0.882	0.388	0.696	0.17
Compound_578	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc(cc1Cl)Cl	0.777	0.588	0.897	0.746	0.623	0.753	0.843	0.66	0.441	0.708	0.254
Compound_579	O=C1OC(=O)c2c1cc(Cl)c(c2)Cl	0.852	0.118	0.995	0.641	0.29	0.181	0.998	0.853	0.527	0.44	0.616
Compound_580	NNC(=O)C1=NN(C(=O)C1)c1ccccc1	0.387	0.344	0.989	0.388	0.219	0.378	0.651	0.07	0.407	0.002	0.414
Compound_581	O=C(Sc1sc2c(n1)cc(cc2)S(=O)(=O)Nc1ccc(cc1)Cl)OC1CCCCC1	0.693	0.493	0.908	0.548	0.608	0.604	0.72	0.974	0.346	0.879	0.286
Compound_582	ON=CC(=O)c1cccc(c1Cl)Cl	0.794	0.34	0.957	0.615	0.334	0.539	0.841	0.997	0.542	0.972	0.885
Compound_583	ClCCN(c1ccc(cc1)C[C@H](N1C(=O)c2c(C1=O)cccc2)C(=O)OCC)CCCl	0.672	0.678	0.732	0.56	0.976	0.382	0.965	0.881	0.393	0.99	0.672
Compound_584	Nc1ccc(c(c1)Cc1c(N)cccc1N)C	0.395	0.629	0.936	0.546	0.413	0.468	0.954	0.958	0.812	0.541	0.449
Compound_585	Nc1cc(ccc1C)Cc1c(N)cccc1N	0.548	0.653	0.968	0.521	0.307	0.446	0.933	0.98	0.783	0.527	0.511
Compound_586	Nc1cccc(c1Cc1cccc(c1C)N)N	0.416	0.629	0.947	0.53	0.269	0.277	0.846	0.978	0.835	0.541	0.449
Compound_587	Nc1ccc(c(c1)N)Cc1cc(N)ccc1C	0.467	0.629	0.951	0.521	0.413	0.468	0.954	0.917	0.836	0.541	0.449
Compound_588	Nc1ccc(c(c1)N)Cc1ccc(c(c1)N)C	0.587	0.653	0.971	0.498	0.462	0.629	0.976	0.925	0.85	0.527	0.511
Compound_589	Nc1ccc(c(c1)N)Cc1cccc(c1C)N	0.467	0.629	0.957	0.511	0.413	0.468	0.954	0.958	0.917	0.541	0.449
Compound_590	O=C=Nc1ccc(c(c1)Cc1c(cccc1N=C=O)N=C=O)C	0.505	0.687	0.941	0.621	0.69	0.544	0.997	0.822	0.791	0.874	0.523
Compound_591	O=C=Nc1cc(ccc1C)Cc1c(cccc1N=C=O)N=C=O	0.695	0.683	0.941	0.604	0.582	0.565	0.997	0.832	0.76	0.888	0.57
Compound_592	O=C=Nc1cccc(c1C)Cc1c(cccc1N=C=O)N=C=O	0.556	0.687	0.926	0.614	0.543	0.374	0.994	0.839	0.799	0.874	0.523
Compound_593	O=C=Nc1ccc(c(c1)N=C=O)Cc1cc(N=C=O)ccc1C	0.617	0.687	0.943	0.63	0.69	0.544	0.997	0.803	0.817	0.874	0.523
Compound_594	O=C=Nc1ccc(c(c1)N=C=O)Cc1ccc(c(c1)N=C=O)C	0.74	0.683	0.943	0.613	0.725	0.703	0.998	0.81	0.832	0.888	0.57
Compound_595	CCOC(=O)[C@](N(=O)=O)(Cc1ccccc1)N	0.11	0.325	0.262	0.595	0.025	0.147	0.959	0.111	0.407	0.008	0.291
Compound_596	CSCC[C@H](C(=O)NCC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)N(=O)=O)N)NC(=O)OC(C)(C)C	0.557	0.522	0.075	0.254	0.536	0.493	0.63	0.188	0.363	0.066	0.319
Compound_597	COC(C(CC1CCCCC1)(C)C)OC	0.96	0.113	0.213	0.371	0.103	0.129	0.98	0.658	0.712	0.945	0.242
Compound_598	CCCOC(=O)CCCCCCCCC=C	0.94	0.039	0.688	0.741	0.39	0.024	0.997	0.994	0.088	1.0	0.921
Compound_599	OCn1nc(c(c1C)Br)C	0.586	0.49	0.23	0.561	0.384	0.409	0.107	0.193	0.837	0.005	0.382
Compound_600	COc1ccc(cc1)C(=O)NCCC1=CCCCC1	0.349	0.488	0.844	0.551	0.023	0.977	0.1	0.787	0.607	0.015	0.055
Compound_601	O=C(C(=C)C)OCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.147	0.12	0.715	0.54	0.243	1.0	0.963	0.886	1.0	0.973
Compound_602	O=C(OC1=C(C)CCC1=O)Cc1ccccc1	0.421	0.339	0.447	0.493	0.037	0.079	0.972	0.905	0.266	0.924	0.331
Compound_603	C=CCCCCCCCCC(=O)OCCCS(=O)(=O)[O-]	0.826	0.08	0.517	0.537	0.209	0.154	0.936	0.972	0.337	1.0	0.388
Compound_604	CCc1ccc(c(c1C(C)(C)C)O)C(C)(C)C	0.568	0.163	0.339	0.578	0.425	0.606	0.163	0.927	0.946	0.99	0.588
Compound_605	CCOCCCN=C=S	0.304	0.112	0.727	0.511	0.021	0.316	0.67	0.209	0.321	0.995	0.854
Compound_606	CSCC[C@@H](C(=O)[O-])NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O	0.032	0.129	0.008	0.278	0.204	0.087	0.002	0.067	0.287	0.028	0.134
Compound_607	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NC(C(=O)O)CC1CCCCC1)O)O)O)O	0.063	0.21	0.003	0.266	0.074	0.082	0.003	0.041	0.289	0.014	0.061
Compound_608	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NCCC(=O)O)O)O)O)O	0.016	0.053	0.002	0.145	0.044	0.071	0.001	0.007	0.168	0.022	0.045
Compound_609	OC[C@H]([C@H]([C@@H]([C@H](C(=O)N[C@H](C(=O)O)C)O)O)O)O	0.014	0.068	0.002	0.183	0.058	0.041	0.002	0.005	0.304	0.014	0.033
Compound_610	OC[C@H]([C@H]([C@@H]([C@H](C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)NC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O	0.065	0.129	0.003	0.28	0.655	0.448	0.003	0.014	0.218	0.162	0.175
Compound_611	CCCCCCC(=O)CC(=O)CC(C)C	0.981	0.017	0.661	0.541	0.071	0.058	0.959	0.757	0.577	0.991	0.954
Compound_612	CC(CCOC(c1ccccc1)OCCC(C)C)C	0.364	0.163	0.931	0.574	0.056	0.526	0.998	0.05	0.057	0.925	0.289
Compound_613	OC(=O)c1ccc(cc1O)SSc1ccc(c(c1)O)C(=O)O	0.451	0.625	0.224	0.499	0.782	0.692	0.715	0.232	0.161	0.715	0.65
Compound_614	COc1cc(NC(=O)c2ccccc2)c(cc1NS(=O)(=O)c1ccccc1)C	0.451	0.326	0.077	0.367	0.41	0.628	0.846	0.12	0.414	0.209	0.254
Compound_615	COc1ccc(cc1N)S(=O)(=O)NCCNS(=O)(=O)c1ccc(c(c1)N)OC	0.119	0.418	0.156	0.165	0.295	0.59	0.043	0.005	0.181	0.002	0.156
Compound_616	COc1ccc(cc1N)S(=O)(=O)Oc1ccc(cc1)N(=O)=O	0.864	0.517	0.994	0.699	0.434	0.642	0.492	0.862	0.265	0.332	0.487
Compound_617	C=Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C	0.081	0.245	0.067	0.178	0.149	0.281	0.0	0.035	0.275	0.113	0.321
Compound_618	C=Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.108	0.27	0.096	0.19	0.244	0.415	0.001	0.279	0.16	0.075	0.333
Compound_619	CCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O	0.631	0.02	0.092	0.35	0.138	0.143	0.943	0.321	0.178	0.7	0.416
Compound_620	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O	0.631	0.02	0.092	0.35	0.138	0.143	0.943	0.321	0.178	0.7	0.416
Compound_621	Cc1ccc(cc1NN=NC#N)Cl	0.532	0.317	0.823	0.625	0.688	0.722	0.988	0.882	0.701	0.735	0.633
Compound_622	CCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCCCCCCCCCCCCCCCCCC)O)O	0.903	0.156	0.025	0.702	0.274	0.348	0.874	0.531	0.635	0.863	0.625
Compound_623	CC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31[C@H]2CCC1=CC(=O)C=C[C@]31C)C(=O)COC(=O)C	0.961	1.0	0.47	0.965	0.92	0.899	0.293	0.624	0.159	0.898	0.341
Compound_624	CCCC(SC(CCC)(C)C)(C)C	0.786	0.076	0.044	0.543	0.214	0.023	0.952	0.796	0.763	1.0	0.832
Compound_625	CC(CCCCCC(=O)NCCNCCNC(=O)CCCCCC(C)C)C	0.09	0.1	0.02	0.171	0.011	0.11	0.163	0.016	0.295	0.027	0.221
Compound_626	CCCCCCCCCCCCCCCC(=O)OCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.171	0.996	0.89
Compound_627	CC(CCCCCCCCOC(=O)C(=C)C)C	0.993	0.021	0.467	0.704	0.487	0.036	0.996	0.947	0.61	0.999	0.952
Compound_628	CC(CCCCCCCCCCCOC(=O)C(=C)C)C	0.993	0.021	0.467	0.704	0.558	0.124	0.999	0.947	0.61	0.999	0.952
Compound_629	CC(CCCCOC(=O)C(=C)C)C	0.968	0.001	0.467	0.704	0.43	0.042	0.98	0.947	0.604	0.995	0.938
Compound_630	CC(CCCCCCCCCCCCOC(=O)C(=C)C)C	0.993	0.021	0.467	0.704	0.558	0.124	0.999	0.947	0.61	0.999	0.952
Compound_631	CC(CCCCCCCCCCCCCOC(=O)C(=C)C)C	0.993	0.021	0.467	0.704	0.558	0.124	0.999	0.947	0.61	0.999	0.952
Compound_632	CCCCCCCCCCCC(=O)OCCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.171	0.996	0.89
Compound_633	CCCCCCC(SC(CCCCCC)(C)C)(C)C	0.9	0.084	0.049	0.561	0.385	0.157	0.999	0.976	0.871	1.0	0.852
Compound_634	CCCC(SSC(CCC)(C)C)(C)C	0.85	0.077	0.044	0.56	0.13	0.051	0.965	0.779	0.845	0.999	0.698
Compound_635	CC(CCCCCCCCCCCCCOC(=O)C)C	0.943	0.012	0.615	0.654	0.16	0.101	0.999	0.647	0.449	0.98	0.799
Compound_636	CCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.41	0.996	0.89
Compound_637	CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.145	0.06	0.998	0.537	0.171	0.996	0.89
Compound_638	CC(CCCCCCCCCCCCCCCCCOC(=O)C(=C)C)C	0.993	0.021	0.467	0.704	0.558	0.124	0.999	0.947	0.61	0.999	0.952
Compound_639	Cc1cc(C)c(c(c1)Cl)n1[nH]c(cc1=O)N	0.389	0.437	0.642	0.53	0.276	0.558	0.953	0.025	0.504	0.013	0.047
Compound_640	CC(Cc1cc2ccccc2c(c1S(=O)(=O)O)CC(C)C)C	0.614	0.524	0.441	0.408	0.803	0.57	0.941	0.882	0.416	0.974	0.133
Compound_641	CCCCC(C(=O)OCC)(C)C	0.733	0.013	0.449	0.668	0.075	0.034	0.933	0.822	0.155	0.98	0.797
Compound_642	CCCCC(C(=O)OCC=C)(C)C	0.893	0.014	0.277	0.69	0.538	0.105	0.962	0.998	0.153	0.999	0.863
Compound_643	CCCCCCC(C(=O)OCC=C)(C)C	0.953	0.024	0.277	0.69	0.626	0.095	0.985	0.998	0.172	1.0	0.892
Compound_644	CCc1ccccc1OCOCOCOc1ccccc1CC	0.405	0.627	0.939	0.677	0.321	0.819	0.977	0.94	0.739	0.964	0.838
Compound_645	O=C(Nc1cccc(c1C)NC(=O)NCc1ccccc1)NCc1ccccc1	0.698	0.59	0.924	0.477	0.873	0.825	0.586	0.29	0.759	0.008	0.226
Compound_646	CCCCCCCCCOC(=O)CCCC	0.882	0.003	0.251	0.736	0.095	0.028	0.998	0.649	0.46	0.998	0.912
Compound_647	OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)Nc1ccc(c(c1)NC(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)CO)C	0.643	0.658	0.237	0.657	0.57	0.864	0.334	0.753	0.587	0.165	0.738
Compound_648	BrCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)OC(=O)CBr)OC(=O)CBr	0.689	0.14	0.027	0.616	0.712	0.298	0.118	0.078	0.286	0.856	0.699
Compound_649	BrCC(=O)OC[C@@H]([C@H]([C@@H]([C@H](OC(=O)CBr)CO)OC(=O)CBr)OC(=O)CBr)OC(=O)CBr	0.773	0.049	0.021	0.713	0.735	0.551	0.548	0.581	0.393	0.951	0.966
Compound_650	BrCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)OC(=O)CBr)OC(=O)CBr)OC(=O)CBr	0.741	0.111	0.027	0.62	0.712	0.543	0.118	0.126	0.286	0.885	0.896
Compound_651	CC(CCCCCOC(=O)CCCC(=O)O)C	0.41	0.029	0.366	0.354	0.123	0.027	0.746	0.342	0.278	0.34	0.363
Compound_652	CC(CCCCCOC(=O)c1ccccc1C(=O)[O-])C	0.944	0.103	0.843	0.422	0.115	0.045	0.978	0.058	0.321	0.929	0.861
Compound_653	CC(CCCCCOC(=O)CCC(=O)O)C	0.571	0.018	0.448	0.373	0.123	0.038	0.722	0.61	0.423	0.509	0.465
Compound_654	CCCCCCCCCC(SC(CCCCCCCCC)(C)C)(C)C	0.909	0.084	0.049	0.561	0.385	0.157	0.999	0.976	0.906	1.0	0.852
Compound_655	CCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.265	0.996	0.89
Compound_656	CC(CCCCCCCOC(=O)CCCCCC(C)C)C	0.871	0.012	0.658	0.693	0.087	0.048	0.998	0.551	0.1	0.98	0.799
Compound_657	CCCCCCCCC(=O)OCCCCCC(C)C	0.871	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.171	0.996	0.89
Compound_658	CCSCCSCCNC(=O)N	0.034	0.083	0.028	0.205	0.092	0.013	0.001	0.008	0.26	0.665	0.115
Compound_659	CCN(c1cc(Cl)ccc1Oc1ccc(cc1)Cl)CC	0.737	0.645	0.777	0.567	0.605	0.439	0.099	0.858	0.655	0.986	0.886
Compound_660	CC1=CC2CC(C)(C)OCC2CC1C	0.971	0.558	0.04	0.493	0.319	0.074	0.267	0.65	0.832	0.993	0.905
Compound_661	CN(CC(COB1OCC(CO1)(C)C)(C)C)C	0.131	0.359	0.003	0.193	0.39	0.743	0.009	0.065	0.286	0.429	0.661
Compound_662	CCCCC1C(=C(C)NC(=C1C(=O)OCC)C)C(=O)OCC	0.514	0.503	0.705	0.624	0.344	0.32	0.134	0.075	0.497	0.645	0.679
Compound_663	CCCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C	0.365	0.57	0.224	0.506	0.352	0.527	0.271	0.281	0.604	0.649	0.552
Compound_664	CCC1C(=C(C)NC(=C1C(=O)OC(C)(C)C)C)C(=O)OC(C)(C)C	0.303	0.555	0.216	0.481	0.425	0.268	0.398	0.29	0.695	0.69	0.771
Compound_665	CCCCCCCCCCOc1ccccc1c1nc(c(n1C1(N=C(C(=N1)c1ccccc1)c1ccccc1)c1ccccc1OCCCCCCCCCC)c1ccccc1)c1ccccc1	0.649	0.691	0.743	0.667	0.953	0.872	0.926	0.953	0.591	0.639	0.8
Compound_666	NCCNC(=O)Cc1c(C)cc(cc1C)C(C)(C)C	0.013	0.346	0.019	0.244	0.0	0.028	0.026	0.053	0.6	0.006	0.134
Compound_667	O=C(c1ccccc1C(=O)O)c1cc(Cl)c(c(c1)Cl)C	0.685	0.345	0.323	0.516	0.909	0.624	0.955	0.543	0.548	0.801	0.735
Compound_668	N#CN=NNc1ccc(cc1C)N(=O)=O	0.737	0.175	0.844	0.584	0.192	0.781	0.853	0.98	0.582	0.941	0.927
Compound_669	Brc1cc(Cl)c2c(c1)[nH]c(=O)cc2	0.7	0.668	0.431	0.521	0.328	0.652	0.989	0.176	0.877	0.894	0.735
Compound_670	CCCCCCCCCC(=O)Nc1nc(=S)[nH]n1c1ccccc1	0.295	0.371	0.083	0.41	0.062	0.916	0.349	0.146	0.44	0.639	0.381
Compound_671	CCOC(=O)c1ccc(c(c1)N(CC)CC)NC(=O)c1cccnc1	0.256	0.73	0.989	0.568	0.043	0.272	0.028	0.144	0.196	0.1	0.345
Compound_672	O=C1c2c(cccc2C(=O)c2c1cccc2NC(=O)c1ccccc1)Nc1ccc2c3c1c(=O)c1c(c3c3c2c2c4c3ccc(c4c(=O)c3c2cccc3)Nc2cccc3c2C(=O)c2cccc(c2C3=O)NC(=O)c2ccccc2)cccc1	0.73	0.789	0.98	0.708	0.969	0.617	0.986	0.979	0.809	0.985	0.946
Compound_673	CCCCCCCCCCCCCCC=COC(=O)CCCCC(=O)OC=CCCCCCCCCCCCCCC	0.857	0.036	0.578	0.663	0.558	0.152	0.999	0.982	0.311	1.0	0.916
Compound_674	CCCCCCCCCCCCCCOC(=O)C(CC(=O)OCCCCCCCCCCCCCC)(CC(=O)OCCCCCCCCCCCCCC)O	0.841	0.034	0.105	0.719	0.319	0.232	0.995	0.777	0.628	0.603	0.693
Compound_675	CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)OCCCCCCCCCCCCCCCCCCCCCC)(CC(=O)OCCCCCCCCCCCCCCCCCCCCCC)O	0.841	0.034	0.105	0.719	0.319	0.232	0.995	0.777	0.628	0.603	0.693
Compound_676	CCCCCOC(=O)c1cc(OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3=O)c(c(c1)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.732	0.669	0.625	0.688	0.893	0.676	0.838	0.72	0.456	0.515	0.315
Compound_677	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.86	0.003	0.251	0.736	0.24	0.143	0.999	0.649	0.582	0.998	0.912
Compound_678	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOC	0.948	0.05	0.348	0.731	0.134	0.121	1.0	0.776	0.367	0.985	0.785
Compound_679	CCCCSC(CC(=O)C)(C)C	0.689	0.069	0.028	0.56	0.18	0.019	0.879	0.174	0.518	1.0	0.918
Compound_680	CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(c2=O)C(=O)O	0.666	0.689	0.101	0.304	0.966	0.846	0.969	0.104	0.675	0.229	0.609
Compound_681	COc1cc(C)ccc1CC(C)C	0.319	0.093	0.765	0.626	0.093	0.158	0.316	0.287	0.72	0.974	0.391
Compound_682	COc1ccccc1OCCC(C)C	0.483	0.286	0.949	0.568	0.242	0.109	0.842	0.18	0.19	0.828	0.404
Compound_683	S=C(c1ccccc1)SCC(=O)O	0.376	0.193	0.329	0.3	0.388	0.357	0.998	0.027	0.431	0.017	0.149
Compound_684	COc1c([nH]c2c1c(O)ccc2)c1ccccc1	0.718	0.787	0.922	0.557	0.8	0.629	0.965	0.812	0.793	0.392	0.962
Compound_685	Nc1ccc(c(c1)C(=O)O)S(=O)(=O)Nc1ccc(c(c1)C(=O)O)Cl	0.151	0.295	0.229	0.484	0.62	0.593	0.021	0.088	0.298	0.381	0.31
Compound_686	CC(c1cc(ccc1C(C)C)C(=O)C)C	0.689	0.066	0.66	0.546	0.029	0.12	0.089	0.288	0.873	0.983	0.625
Compound_687	CCCCCOc1ccc(cc1OC)CC=C	0.621	0.378	0.747	0.662	0.341	0.291	0.691	0.976	0.254	0.991	0.767
Compound_688	ClCC(OCCOC)OCCOC	0.788	0.08	0.52	0.538	0.063	0.066	0.975	0.97	0.849	0.954	0.882
Compound_689	CCCCCC(=O)c1ccccc1	0.934	0.093	0.587	0.525	0.043	0.186	0.696	0.92	0.64	0.991	0.67
Compound_690	ClCCCCC(=O)c1ccccc1	0.928	0.109	0.47	0.687	0.268	0.808	0.99	0.988	0.148	0.997	0.951
Compound_691	Oc1ccc2c(c1)sc(n2)N(C)C	0.765	0.7	0.915	0.491	0.398	0.863	0.053	0.846	0.857	0.975	0.426
Compound_692	COc1c(ccc(c1Oc1ccc(cc1)Cl)N(=O)=O)N(C)C	0.625	0.72	0.866	0.609	0.489	0.638	0.843	0.968	0.523	0.991	0.959
Compound_693	CCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1	0.682	0.363	0.069	0.46	0.518	0.345	0.741	0.177	0.857	0.462	0.812
Compound_694	CCCCCCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1	0.682	0.363	0.069	0.46	0.506	0.512	0.848	0.177	0.857	0.462	0.812
Compound_695	ClCCN(c1ccc(cc1)C=O)C	0.849	0.536	0.761	0.531	0.546	0.65	0.686	0.808	0.95	0.223	0.897
Compound_696	CC(c1ccc(c(c1)N(=O)=O)C)C	0.885	0.172	0.668	0.599	0.252	0.2	0.989	0.893	0.595	0.996	0.93
Compound_697	CCCCNc1ccc(cc1)C(=O)OCC	0.081	0.457	0.996	0.465	0.055	0.594	0.007	0.01	0.432	0.009	0.059
Compound_698	CC(CC(C(=O)N1CCCC1)(CC(C)C)C)C	0.539	0.367	0.867	0.493	0.015	0.157	0.052	0.138	0.378	0.562	0.301
Compound_699	CCOC(=O)c1ccc(o1)N(=O)=O	0.098	0.379	0.911	0.479	0.228	0.474	0.956	0.872	0.619	0.927	0.246
Compound_700	OOC(=O)c1ccc(cc1)N(=O)=O	0.915	0.286	0.892	0.627	0.065	0.258	0.977	0.887	0.623	0.896	0.684
Compound_701	OC(=O)C(Oc1ccccc1)(C)C	0.138	0.136	0.173	0.274	0.108	0.007	0.18	0.007	0.231	0.027	0.024
Compound_702	CN(c1ccccc1)CCC#N	0.831	0.465	0.289	0.477	0.351	0.098	0.798	0.979	0.428	0.106	0.623
Compound_703	CCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1	0.516	0.589	0.439	0.352	0.548	0.641	0.142	0.078	0.407	0.13	0.423
Compound_704	CC(Oc1cc(N2CCOCC2)c(cc1N)OC(C)C)C	0.325	0.522	0.974	0.476	0.258	0.25	0.022	0.741	0.533	0.031	0.441
Compound_705	CCN(CCC(=O)c1ccccc1)CC	0.212	0.274	0.053	0.037	0.005	0.147	0.002	0.254	0.353	0.188	0.136
Compound_706	CCCCSCCC(c1cc(cc(c1O)C)C(C)(C)C)c1cc(cc(c1O)C)C(C)(C)C	0.531	0.45	0.108	0.583	0.911	0.98	0.567	0.294	0.624	0.996	0.936
Compound_707	CCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)CC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O	0.468	0.575	0.6	0.455	0.319	0.927	0.663	0.851	0.421	0.319	0.12
Compound_708	CCCCCCCCCCCCc1ccc(c(c1)SSc1nnc(s1)SSc1cc(CCCCCCCCCCCC)ccc1O)O	0.849	0.695	0.409	0.562	0.716	0.68	0.595	0.877	0.519	0.929	0.722
Compound_709	C=C[C@@H]1CCC[C@H](C1)OC(=O)C	0.912	0.277	0.025	0.617	0.544	0.025	0.912	0.993	0.858	1.0	0.283
Compound_710	COc1ccc(cc1)/C=C/C(=O)C	0.935	0.297	0.909	0.832	0.189	0.794	0.835	0.206	0.97	0.961	0.463
Compound_711	OC[C@H]1O[C@@H](CC(=O)CC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O	0.594	0.228	0.035	0.437	0.344	0.25	0.225	0.83	0.435	0.027	0.235
Compound_712	COC(=O)c1ccc(cc1O)SC(=O)N(C)C	0.433	0.541	0.373	0.6	0.405	0.491	0.091	0.016	0.211	0.124	0.092
Compound_713	Brc1c(COc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)COc1c(Br)c(Br)c(c(c1Br)Br)Br)Br	0.736	0.604	0.679	0.648	0.705	0.652	0.995	0.83	0.368	0.996	0.987
Compound_714	Cc1cc(cc(c1O)N)S(=O)(=O)O	0.306	0.256	0.809	0.324	0.375	0.616	0.307	0.012	0.421	0.067	0.442
Compound_715	Nc1ccccc1Oc1ccc(cc1)CC(C)(C)C	0.443	0.534	0.926	0.554	0.678	0.852	0.909	0.92	0.683	0.744	0.854
Compound_716	CCOc1ccc2c(c1)sc(n2)N	0.925	0.871	0.987	0.769	0.332	0.899	0.227	0.586	0.73	0.661	0.823
Compound_717	OC(=O)c1ccc2c(c1)OCO2	0.401	0.344	0.599	0.262	0.435	0.499	0.953	0.482	0.22	0.578	0.802
Compound_718	Cc1ccccc1NCS(=O)(=O)O	0.427	0.33	0.493	0.275	0.221	0.377	0.555	0.033	0.39	0.005	0.299
Compound_719	O=C1CC(=NN1Cc1ccccc1)C	0.104	0.43	0.714	0.551	0.004	0.198	0.143	0.417	0.39	0.115	0.266
Compound_720	O=N(=O)c1cc(Cl)c(c(c1)N(=O)=O)O	0.921	0.164	0.93	0.627	0.81	0.655	0.995	0.994	0.685	0.994	0.964
Compound_721	CNCc1ccccc1Cl	0.362	0.145	0.51	0.385	0.06	0.155	0.027	0.534	0.537	0.216	0.033
Compound_722	CCNc1ccccc1C	0.318	0.214	0.946	0.458	0.052	0.039	0.022	0.184	0.53	0.899	0.403
Compound_723	O=CNc1ccccc1C	0.779	0.303	0.867	0.622	0.054	0.17	0.254	0.571	0.699	0.875	0.512
Compound_724	COc1ccc2c3c1OC1[C@@]43CCN([C@H](C2)[C@@H]4C(=O)C=C1)C	0.689	0.657	0.342	0.231	0.186	0.499	0.025	0.351	0.177	0.006	0.308
Compound_725	CCC1(C)O[C@H]([C@@H](O1)COS(=O)(=O)C)COS(=O)(=O)C	0.76	0.41	0.141	0.488	0.092	0.403	0.993	0.37	0.375	0.981	0.315
Compound_726	COc1ccc2c(c1C(=O)O)cccc2	0.246	0.814	0.55	0.35	0.438	0.767	0.899	0.471	0.511	0.457	0.666
Compound_727	OC(=O)CSc1ccc(cc1C)Cl	0.225	0.272	0.486	0.448	0.666	0.27	0.994	0.063	0.439	0.524	0.262
Compound_728	Clc1cc2ccccc2c2c1cccc2	0.98	0.571	0.979	0.657	0.902	0.714	0.995	0.944	0.993	0.999	0.918
Compound_729	O=CC(c1ccccc1)c1ccccc1	0.649	0.596	0.739	0.47	0.116	0.489	0.997	0.18	0.54	0.993	0.958
Compound_730	COC(=O)c1ccc2c(c1O)cccc2	0.704	0.814	0.43	0.555	0.436	0.752	0.909	0.192	0.892	0.457	0.666
Compound_731	Clc1ccc(c(c1)Cl)OCCOC(=O)c1ccccc1	0.281	0.358	0.963	0.769	0.397	0.579	0.974	0.828	0.67	0.972	0.831
Compound_732	CCOc1ccc(c(c1)N)OCC	0.596	0.316	0.992	0.653	0.433	0.207	0.987	0.624	0.398	0.333	0.703
Compound_733	OC(=O)c1cnc2c(n1)c(=O)nc([nH]2)N	0.18	0.52	0.077	0.287	0.169	0.109	0.001	0.024	0.357	0.006	0.382
Compound_734	N#CCCNc1ccccc1Cl	0.693	0.32	0.959	0.501	0.439	0.209	0.028	0.643	0.647	0.13	0.663
Compound_735	Cc1ccccc1NCCNc1ccccc1C	0.126	0.525	0.946	0.441	0.187	0.301	0.202	0.22	0.349	0.027	0.511
Compound_736	O=C1C=CC=C/C/1=C/NCCN/C=C\1/C=CC=CC1=O	0.225	0.42	0.235	0.474	0.353	0.482	0.004	0.405	0.412	0.096	0.655
Compound_737	Cc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.739	0.223	0.333	0.587	0.226	0.391	0.535	0.9	0.334	0.535	0.083
Compound_738	ON=C1CCN(CC1)Cc1ccccc1	0.169	0.323	0.634	0.114	0.019	0.754	0.0	0.084	0.423	0.165	0.303
Compound_739	[NH3+]Cc1ccc(cc1C)C	0.385	0.168	0.484	0.405	0.008	0.062	0.005	0.171	0.942	0.147	0.197
Compound_740	NCc1ccc(cc1Cl)Cl	0.616	0.117	0.479	0.541	0.206	0.214	0.015	0.219	0.335	0.481	0.084
Compound_741	O=C1c2c(NCS(=O)(=O)O)cc(c(c2C(=O)c2c1c(O)c(cc2NCS(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O	0.6	0.453	0.987	0.462	0.693	0.652	0.541	0.604	0.415	0.183	0.5
Compound_742	O=C(OCc1ccccc1)CCCCC1CCCC1	0.689	0.171	0.387	0.545	0.222	0.328	0.989	0.864	0.088	0.947	0.68
Compound_743	O=Cc1ccc(cc1O)O	0.884	0.219	0.49	0.671	0.476	0.809	0.653	0.632	0.685	0.331	0.358
Compound_744	OC(=O)c1c(Br)c(O)cc2c1cccc2	0.784	0.519	0.707	0.515	0.685	0.667	0.998	0.925	0.499	0.995	0.97
Compound_745	CCN(C(=S)SC(=S)N(CC)CC)CC	0.147	0.141	0.501	0.61	0.034	0.49	0.038	0.687	0.95	0.995	0.602
Compound_746	Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.537	0.22	0.518	0.57	0.26	0.772	0.079	0.969	0.9	0.992	0.789
Compound_747	OCC1CC2CC1C=C2	0.905	0.3	0.035	0.363	0.576	0.098	0.882	0.255	0.17	0.544	0.49
Compound_748	COc1cc(CC(=O)O)cc(c1OC)OC	0.077	0.175	0.169	0.258	0.438	0.088	0.913	0.032	0.549	0.222	0.077
Compound_749	CC(=O)Nc1cc(ccc1C(=O)O)N(=O)=O	0.211	0.242	0.096	0.249	0.094	0.218	0.125	0.419	0.584	0.658	0.377
Compound_750	Nc1ccc(cc1)c1nc2c(s1)cc(cc2)c1nc2c(s1)cc(cc2)C	0.753	0.824	0.993	0.815	0.668	0.885	0.999	0.991	0.906	0.983	0.602
Compound_751	Cc1ccc2c(c1)nc(s2)C	0.714	0.704	0.99	0.537	0.459	0.791	0.996	0.911	0.958	0.934	0.487
Compound_752	CCN(CCOc1ccc2c(c1)sc(n2)N(C)C)CC	0.683	0.89	0.897	0.459	0.381	0.87	0.046	0.435	0.293	0.572	0.506
Compound_753	O=N(=O)c1ccc(cc1)Sc1ccccc1	0.829	0.433	0.953	0.632	0.757	0.658	0.988	0.986	0.592	1.0	0.934
Compound_754	CCN(C(=S)Sc1nc2c(s1)cccc2)CC	0.652	0.494	0.969	0.673	0.522	0.663	0.869	0.855	0.887	0.986	0.528
Compound_755	CCOC(=O)/C=C/c1ccc(cc1)N(=O)=O	0.977	0.347	0.941	0.788	0.627	0.646	0.999	0.933	0.626	0.993	0.777
Compound_756	CNC1(CCN(CC1)Cc1ccccc1)C#N	0.112	0.404	0.013	0.142	0.024	0.132	-0.0	0.087	0.502	0.002	0.453
Compound_757	Cc1ccc(cc1)S(=O)(=O)OC1CCCCC1	0.824	0.506	0.243	0.521	0.686	0.182	0.929	0.812	0.357	0.955	0.196
Compound_758	Cc1ccccc1Br	0.962	0.068	0.732	0.65	0.091	0.616	0.996	0.458	0.672	0.999	0.289
Compound_759	O=Nc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.69	0.339	0.913	0.609	0.718	0.772	0.391	0.672	0.924	0.706	0.906
Compound_760	NNC(=O)c1cc(cc(c1O)N(=O)=O)N(=O)=O	0.711	0.258	0.945	0.496	0.633	0.73	0.757	0.989	0.402	0.126	0.589
Compound_761	O=c1oc2ccccc2cc1c1ccccc1	0.62	0.655	0.987	0.802	0.518	0.967	0.995	0.794	0.877	0.801	0.948
Compound_762	c1ccc(cc1)c1ccc(o1)c1ccccc1	0.659	0.627	0.992	0.853	0.208	0.819	0.997	0.949	0.914	0.982	0.852
Compound_763	CCCNC(COC(=O)c1ccccc1)(C)C	0.017	0.291	0.079	0.259	0.007	0.025	0.001	0.002	0.058	0.031	0.036
Compound_764	O=C(c1ccccc1)NCCCCCC(=O)O	0.071	0.191	0.137	0.086	0.003	0.239	0.002	0.018	0.258	0.001	0.02
Compound_765	Clc1ncccc1NC(=O)c1ccccc1N	0.436	0.719	0.87	0.644	0.103	0.216	0.008	0.592	0.851	0.77	0.708
Compound_766	O=C1C=CC(=Nc2cc(Cl)c(c(c2)Cl)O)C=C1	0.332	0.572	0.841	0.732	0.922	0.696	0.977	0.982	0.929	0.935	0.968
Compound_767	O=C1OCCC1(c1ccccc1)c1ccccc1	0.584	0.58	0.512	0.671	0.442	0.595	0.999	0.505	0.382	0.187	0.761
Compound_768	Cc1ccc(c(c1)Cl)C	0.84	0.137	0.624	0.665	0.354	0.131	0.996	0.45	0.826	0.996	0.102
Compound_769	CCCC1CCC(CC1)C1CCC(CC1)OCC	0.96	0.448	0.149	0.469	0.302	0.499	0.776	0.295	0.504	0.994	0.848
Compound_770	NCCCCCCNC(=O)CCCCCO	0.035	0.054	0.002	0.176	0.007	0.06	0.0	0.003	0.365	0.001	0.074
Compound_771	NCCCCCCNC(=O)CCCO	0.023	0.054	0.002	0.176	0.02	0.105	0.0	0.003	0.36	0.001	0.074
Compound_772	COc1ccc(cc1)C(=S)c1ccc(cc1)OC	0.749	0.643	0.749	0.716	0.429	0.979	0.907	0.007	0.867	0.955	0.721
Compound_773	Cc1cnc(c(n1)Cl)C	0.643	0.422	0.741	0.488	0.221	0.059	0.048	0.838	0.941	0.565	0.165
Compound_774	c1ccc2c(c1)Cc1c(C2)cc2c(c1)cccc2	0.828	0.497	0.945	0.598	0.798	0.642	0.999	0.988	0.946	1.0	0.975
Compound_775	O=C(c1ccccc1)Oc1ccc(cc1)N(=O)=O	0.957	0.825	0.914	0.699	0.901	0.917	0.999	0.812	0.165	0.979	0.927
Compound_776	O=C(CC(=O)c1ccccc1)Nc1ccccc1	0.75	0.492	0.948	0.576	0.26	0.959	0.909	0.773	0.79	0.778	0.7
Compound_777	COC(CNC(=O)C(=C)C)OC	0.069	0.126	0.177	0.342	0.038	0.01	0.005	0.705	0.485	0.43	0.737
Compound_778	S=C(C(=S)NCC(=O)O)NCC(=O)O	0.018	0.085	0.079	0.183	0.068	0.019	0.0	0.813	0.239	0.16	0.453
Compound_779	Cc1ccc(c(c1)C)Sc1ccccc1N1CCNCC1	0.068	0.46	0.052	0.288	0.803	0.217	0.039	0.129	0.458	0.001	0.059
Compound_780	O=C1C=C(C(=O)O1)Cl	0.919	0.369	0.664	0.733	0.349	0.101	0.998	1.0	0.991	0.965	0.831
Compound_781	CC(=O)OC[C@@H](OCn1cnc2c1[nH]c(N)nc2=O)COC(=O)[C@H](C(C)C)N	0.167	0.605	0.391	0.46	0.133	0.142	0.02	0.065	0.309	0.043	0.299
Compound_782	CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C	0.871	0.268	0.092	0.491	0.131	0.046	0.936	0.094	0.364	0.998	0.426
Compound_783	BrCC(CBr)Br	0.891	0.092	0.529	0.629	0.229	0.064	0.992	0.984	0.732	1.0	0.937
Compound_784	Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	0.847	0.299	0.924	0.546	0.26	0.482	0.823	0.118	0.973	0.733	0.5
Compound_785	CCN(c1ccc(c(c1)C)N=C1C=CC(=O)C(=C1)NC(=O)C)CC	0.138	0.583	0.907	0.515	0.18	0.521	0.078	0.619	0.584	0.282	0.277
Compound_786	BrCC(CBr)O	0.633	0.088	0.06	0.554	0.159	0.087	0.963	0.707	0.118	0.857	0.921
Compound_787	CCCCNC1(C#N)CCN(CC1)Cc1ccccc1	0.103	0.373	0.006	0.156	0.034	0.178	0.002	0.276	0.453	0.063	0.473
Compound_788	CCOc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N	0.12	0.231	0.028	0.151	0.093	0.492	0.009	0.006	0.176	0.001	0.146
Compound_789	Clc1cccs1	0.906	0.508	0.461	0.533	0.307	0.499	0.998	0.754	0.989	0.997	0.202
Compound_790	COc1c(OC)cc(cc1C(=O)O)S(=O)(=O)O	0.193	0.392	0.716	0.288	0.184	0.562	0.045	0.015	0.228	0.166	0.094
Compound_791	CCOC(=O)N1CCC(=C(C1)C=O)Cl	0.236	0.546	0.37	0.734	0.108	0.607	0.388	0.991	0.31	0.963	0.589
Compound_792	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC	0.966	0.108	0.591	0.596	0.09	0.108	0.993	0.27	0.756	0.995	0.825
Compound_793	CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(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_794	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(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_795	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(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_796	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C	0.966	0.12	0.925	0.585	0.104	0.098	0.987	0.065	0.466	0.991	0.796
Compound_797	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(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_798	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(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_799	CCCCCCCCCCCOC(=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_800	CCCCCCCCCOC(=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_801	O=N(=O)c1cc(ccc1C)S(=O)(=O)N(C)C	0.615	0.422	0.506	0.48	0.22	0.39	0.96	0.048	0.391	0.932	0.601
Compound_802	CNS(=O)(=O)c1ccc(c(c1)N(=O)=O)O	0.704	0.302	0.025	0.285	0.432	0.62	0.004	0.976	0.311	0.129	0.535
Compound_803	CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12	0.978	0.99	0.085	0.512	0.944	0.855	0.074	0.975	0.375	0.998	0.918
Compound_804	CC(NS(=O)(=O)c1ccc(c(c1)N(=O)=O)Cl)C	0.597	0.485	0.174	0.269	0.445	0.609	0.023	0.896	0.38	0.95	0.566
Compound_805	CCCCNS(=O)(=O)c1ccc(c(c1)N(=O)=O)Cl	0.615	0.401	0.077	0.207	0.442	0.604	0.023	0.874	0.402	0.183	0.425
Compound_806	CCCCC1CCC(CC1)C1CCC(CC1)CCC	0.993	0.258	0.175	0.537	0.335	0.312	0.975	0.859	0.799	0.998	0.624
Compound_807	Cc1cc(Sc2cc(C)c(c(c2)C(C)(C)C)O)cc(c1O)C(C)(C)C	0.514	0.44	0.514	0.617	0.562	0.907	0.108	0.495	0.866	0.997	0.941
Compound_808	CC(c1cc(c(cc1O)C)S(=O)(=O)O)C	0.561	0.336	0.819	0.369	0.345	0.568	0.196	0.12	0.397	0.981	0.072
Compound_809	O=N(=O)c1ccc(c(c1)S(=O)(=O)N)Cl	0.678	0.347	0.104	0.32	0.477	0.613	0.62	0.213	0.437	0.662	0.467
Compound_810	O=N(=O)c1ccc(c(c1)S(=O)(=O)C)N	0.894	0.176	0.896	0.642	0.236	0.508	0.488	0.827	0.42	0.569	0.5
Compound_811	CC(=O)Nc1ccc(c(c1)S(=O)(=O)O)N	0.472	0.227	0.852	0.442	0.511	0.586	0.084	0.026	0.367	0.003	0.105
Compound_812	OCCN(C(C)C)C(C)C	0.052	0.059	0.164	0.075	0.033	0.041	0.002	0.347	0.05	0.006	0.156
Compound_813	Brc1cc(Br)c(c(c1)Br)OC(=O)c1ccccc1O	0.847	0.607	0.367	0.781	0.68	0.726	0.967	0.491	0.303	0.938	0.926
Compound_814	O=N(=O)c1cc(cc(c1Cl)C)S(=O)(=O)O	0.863	0.38	0.913	0.411	0.594	0.633	0.977	0.819	0.418	0.912	0.369
Compound_815	O=N(=O)c1ccc(c(c1)N(=O)=O)N	0.983	0.225	0.975	0.555	0.5	0.154	0.943	0.996	0.781	0.996	0.824
Compound_816	[O-]C(=O)c1cc(ccc1Cl)S(=O)(=O)N	0.204	0.37	0.005	0.136	0.399	0.662	0.077	0.02	0.344	0.707	0.332
Compound_817	O=N(=O)c1cc(ccc1C)S(=O)(=O)O	0.829	0.285	0.902	0.41	0.602	0.51	0.984	0.927	0.418	0.406	0.32
Compound_818	O=N(=O)c1cc(ccc1Cl)S(=O)(=O)C	0.941	0.352	0.697	0.628	0.454	0.576	0.983	0.409	0.421	0.994	0.64
Compound_819	O=N(=O)c1cc(ccc1Cl)S(=O)(=O)Cl	0.972	0.411	0.786	0.731	0.481	0.581	0.928	0.976	0.511	0.988	0.615
Compound_820	O=N(=O)c1cc(ccc1Cl)S(=O)(=O)N	0.714	0.347	0.015	0.258	0.445	0.594	0.62	0.308	0.419	0.662	0.467
Compound_821	CC(NCCN(C(C)C)C(C)C)C	0.034	0.152	0.003	0.124	0.019	0.006	0.0	0.044	0.142	0.032	0.278
Compound_822	OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1	0.035	0.328	0.224	0.043	0.101	0.484	0.001	0.005	0.215	0.085	0.07
Compound_823	Nc1ccc(cc1)Nc1ccc(cc1N)S(=O)(=O)O	0.751	0.37	0.939	0.372	0.612	0.625	0.188	0.127	0.409	0.118	0.15
Compound_824	CCCC1CCC(CC1)C1CCC(CC1)OC	0.965	0.374	0.036	0.431	0.287	0.223	0.68	0.219	0.617	0.989	0.855
Compound_825	Brc1ccc2c(c1)c(=O)c1c([nH]2)c2c(c(c1)Nc1nc(nc(n1)Nc1cc3c(c4c1C(=O)c1ccccc1C4=O)[nH]c1c(c3=O)cc(cc1)Br)Nc1cccc3c1C(=O)c1c(C3=O)cccc1)C(=O)c1c(C2=O)cccc1	0.775	0.555	0.997	0.547	0.692	0.652	0.944	0.859	0.478	0.504	0.911
Compound_826	CN(Cc1cc(ccc1O)C(C)(C)C)C	0.288	0.277	0.373	0.344	0.105	0.924	0.013	0.597	0.626	0.024	0.034
Compound_827	Oc1cc2c(cc1O)oc1c(c2c2ccccc2)cc(c(=O)c1)O	0.798	0.886	0.981	0.83	0.944	0.679	0.993	0.983	0.826	0.011	0.812
Compound_828	O=Cc1cc(ccc1O)N(=O)=O	0.908	0.177	0.591	0.698	0.521	0.508	0.909	0.986	0.511	0.921	0.933
Compound_829	CCCC1CCC(CC1)C1CCC(CC1)C(=O)Oc1ccc(cc1)CCC	0.796	0.502	0.174	0.668	0.912	0.933	0.953	0.725	0.36	0.987	0.4
Compound_830	CC(=O)Nc1cc(ccc1O)N(=O)=O	0.54	0.222	0.514	0.431	0.412	0.388	0.134	0.808	0.554	0.884	0.562
Compound_831	CN(CCC(N(C)C)C)C	0.371	0.211	0.002	0.083	0.025	0.105	0.004	0.05	0.199	0.035	0.265
Compound_832	CN(C(=S)SSSSC(=S)N(C)C)C	0.331	0.102	0.068	0.478	0.341	0.898	0.189	0.859	0.96	1.0	0.64
Compound_833	OCC(COC(=O)C(=C)C)(COCC(CO)(CO)CO)CO	0.958	0.228	0.043	0.639	0.552	0.283	0.744	0.813	0.846	0.888	0.849
Compound_834	Nc1cccc(c1)S(=O)(=O)N	0.182	0.1	0.004	0.13	0.119	0.556	0.167	0.0	0.272	0.013	0.117
Compound_835	Cc1c(N)cc(cc1N)S(=O)(=O)O	0.444	0.234	0.869	0.255	0.622	0.529	0.467	0.015	0.364	0.013	0.11
Compound_836	Oc1ccc(cc1C)C(C)(C)C	0.735	0.051	0.796	0.627	0.5	0.954	0.132	0.549	0.821	0.988	0.5
Compound_837	Oc1ccc(cc1N)S(=O)(=O)C	0.404	0.205	0.895	0.469	0.26	0.53	0.361	0.192	0.404	0.045	0.342
Compound_838	Clc1ccc(cc1Cl)S(=O)(=O)Cl	0.96	0.532	0.946	0.716	0.637	0.689	0.952	0.98	0.547	0.998	0.494
Compound_839	Cc1ccc(cc1Cl)S(=O)(=O)O	0.627	0.445	0.655	0.373	0.786	0.596	0.98	0.109	0.445	0.963	0.056
Compound_840	Nc1ccc(cc1Cl)S(=O)(=O)O	0.491	0.319	0.971	0.443	0.682	0.624	0.487	0.188	0.411	0.198	0.197
Compound_841	Clc1ccc(cc1N)S(=O)(=O)O	0.667	0.319	0.974	0.434	0.579	0.622	0.703	0.04	0.416	0.198	0.197
Compound_842	Clc1ccc(cc1)S(=O)(=O)C	0.828	0.449	0.619	0.569	0.311	0.698	0.982	0.058	0.359	0.984	0.177
Compound_843	Brc1ccc(cc1)S(=O)(=O)Cl	0.968	0.441	0.697	0.698	0.257	0.371	0.993	0.918	0.553	0.994	0.539
Compound_844	Ic1ccc(cc1)S(=O)(=O)Cl	0.932	0.447	0.697	0.698	0.15	0.268	0.981	0.918	0.433	0.989	0.46
Compound_845	Nc1ccc(cc1)S(=O)(=O)F	0.602	0.24	0.816	0.637	0.089	0.186	0.446	0.493	0.454	0.611	0.521
Compound_846	Clc1ccc(cc1)S(=O)(=O)O	0.849	0.377	0.895	0.414	0.595	0.567	0.938	0.046	0.351	0.582	0.075
Compound_847	CCc1ccc(cc1)S(=O)(=O)O	0.562	0.327	0.674	0.338	0.905	0.28	0.991	0.091	0.284	0.742	0.055
Compound_848	SC(=O)c1ccccc1	0.922	0.272	0.172	0.29	0.046	0.195	0.993	0.001	0.575	0.993	0.55
Compound_849	Clc1cccc(c1)C(=O)C	0.894	0.124	0.81	0.638	0.142	0.205	0.987	0.459	0.573	0.996	0.392
Compound_850	Cc1cc(cc(c1)C)N(=O)=O	0.911	0.165	0.937	0.637	0.1	0.181	0.999	0.965	0.793	0.998	0.875
Compound_851	OC(=O)C(CC(=O)O)CC(=O)O	0.179	0.011	0.06	0.107	0.057	0.027	0.334	0.187	0.463	0.004	0.077
Compound_852	COC(=O)c1cc(O)c(c(c1)O)O	0.884	0.163	0.844	0.55	0.875	0.125	0.716	0.411	0.734	0.617	0.097
Compound_853	Clc1cc(cc(c1N)Br)N(=O)=O	0.971	0.181	0.962	0.697	0.635	0.651	0.998	0.973	0.748	0.996	0.679
Compound_854	CP(=S)(Cl)C	0.684	0.262	0.402	0.667	0.71	0.138	0.975	0.999	0.933	0.999	0.702
Compound_855	COC(=O)c1cccc(c1)C	0.662	0.121	0.812	0.564	0.025	0.103	0.973	0.01	0.814	0.464	0.148
Compound_856	CCOP(=O)(OCC)CCP(=O)(OCC)OCC	0.865	0.093	0.623	0.524	0.446	0.285	0.925	0.226	0.437	0.996	0.695
Compound_857	CN(C(=C(N(C)C)N(C)C)N(C)C)C	0.257	0.214	0.044	0.218	0.119	0.018	0.003	0.937	0.742	0.523	0.365
Compound_858	OC(=O)CCN(N(=O)=O)CCC(=O)O	0.047	0.08	0.132	0.175	0.049	0.064	0.004	0.45	0.214	0.16	0.396
Compound_859	BrCC(=O)c1ccc(cc1)Br	0.969	0.106	0.696	0.723	0.514	0.64	0.985	0.991	0.466	0.985	0.736
Compound_860	CCOC(=O)CCCCCCCCC(c1ccc(cc1)I)C	0.871	0.141	0.674	0.639	0.375	0.135	0.95	0.745	0.143	0.995	0.647
Compound_861	O=Nc1ccc(cc1)N(N=O)C	0.908	0.223	0.968	0.593	0.082	0.664	0.984	0.446	0.798	0.989	0.67
Compound_862	BrCC(=O)c1ccc(cc1)N(=O)=O	0.99	0.23	0.852	0.714	0.751	0.636	0.997	0.995	0.557	0.954	0.758
Compound_863	CCO/C(=C/C(=O)OCC)/C	0.926	0.122	0.759	0.724	0.544	0.132	0.998	0.978	0.832	0.998	0.935
Compound_864	CCCC(CCC)Br	0.966	0.117	0.371	0.662	0.208	0.031	0.998	0.987	0.809	1.0	0.893
Compound_865	CC(=O)c1ccc(cc1)Br	0.977	0.13	0.691	0.616	0.159	0.586	0.965	0.263	0.498	0.997	0.494
Compound_866	CC(=O)c1ccc(cc1)Cl	0.928	0.124	0.691	0.616	0.169	0.359	0.979	0.263	0.455	0.996	0.392
Compound_867	CNC(=O)CCSSCCC(=O)NC	0.061	0.043	0.062	0.326	0.076	0.017	0.004	0.286	0.472	0.802	0.394
Compound_868	O=C(c1c(Br)c(Br)c(c(c1C(=O)O)Br)Br)ONCCNOC(=O)c1c(Br)c(Br)c(c(c1C(=O)O)Br)Br	0.162	0.474	0.097	0.401	0.632	0.301	0.038	0.734	0.408	0.94	0.534
Compound_869	S=C=S	0.897	0.123	0.428	0.503	0.641	0.181	0.787	0.98	0.926	1.0	0.909
Compound_870	NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CC(=O)N)Cc1c[nH]c2c1cccc2)CC(C)C)CO)C)Cc1c[nH]c2c1cccc2)CCCCN)CC(=O)O)CC(C)C)CCC(=O)O)CC(C)C)CC(C)C)CCC(=O)O)CCC(=O)N)CCC(=O)O)CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C)CO)CC(C)C)Cc1cnc[nH]1)CO)CC(C)C)CCC(=O)O)CCC(=O)O)CO)CCC(=O)N)CC(=O)N)CCC(=O)N)CCC(=O)N)CCC(=O)O	0.599	0.649	0.061	0.37	0.746	0.653	0.846	0.363	0.406	0.327	0.306
Compound_871	OCC(C(C(=O)O)O)(C)C	0.249	0.065	0.034	0.166	0.036	0.052	0.57	0.47	0.109	0.031	0.051
Compound_872	CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C	0.605	0.772	0.182	0.671	0.465	0.391	0.904	0.941	0.757	0.731	0.372
Compound_873	CCC1(O)CCC2C1(C)CCC1C2CCC2C1CCC(C2)O	0.928	0.97	0.007	0.541	0.934	0.894	0.088	0.379	0.306	0.996	0.851
Compound_874	OC(=O)CON=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2(C)O)C)C	0.738	0.94	0.009	0.61	0.92	0.942	0.452	0.582	0.239	0.06	0.439
Compound_875	CCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.98	1.0	0.182	0.807	0.951	0.846	0.013	0.982	0.142	0.999	0.371
Compound_876	O=C1C=CC2(C(C1)CCC1C2CCC2(C1CCC2O)C)C	0.988	0.98	0.037	0.754	0.97	0.958	0.028	0.985	0.095	0.991	0.408
Compound_877	N#CC(c1c(Cl)cccc1Cl)c1ccc(cc1)Cl	0.811	0.416	0.455	0.595	0.938	0.248	0.922	0.821	0.41	0.997	0.986
Compound_878	N#Cc1c(N)nc(nc1N)N	0.603	0.29	0.271	0.502	0.275	0.239	0.006	0.109	0.945	0.311	0.517
Compound_879	Clc1ccc(cc1)Cc1c(Cl)cc(cc1Cl)n1ncc(=O)[nH]c1=O	0.355	0.56	0.278	0.626	0.95	0.947	0.972	0.082	0.634	0.126	0.638
Compound_880	COc1ccc(cc1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.563	0.581	0.772	0.45	0.698	0.648	0.969	0.371	0.397	0.089	0.602
Compound_881	NC(=O)c1cc(cc(c1C)N)N(=O)=O	0.896	0.2	0.356	0.406	0.095	0.113	0.893	0.072	0.469	0.365	0.159
Compound_882	OC(=O)c1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.253	0.366	0.002	0.345	0.811	0.592	0.534	0.982	0.109	0.005	0.52
Compound_883	OCc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.271	0.351	0.014	0.431	0.758	0.592	0.719	0.975	0.065	0.001	0.543
Compound_884	Cc1n(C)n(c(=O)c1N=Cc1ccccc1)c1ccccc1	0.245	0.674	0.089	0.373	0.288	0.469	0.556	0.021	0.633	0.137	0.222
Compound_885	OC1c2[nH]ncc2CC2(C1CCC1C2CCC2(C1CCC2(C)O)C)C	0.57	0.9	0.006	0.426	0.851	0.69	0.04	0.073	0.333	0.759	0.82
Compound_886	OC1C2C(N(C)C)C(=O)C(=C(C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)cccc3)O)C(=O)N	0.481	0.646	0.001	0.058	0.088	0.499	0.001	0.058	0.267	0.106	0.099
Compound_887	O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2O)O	0.928	0.924	0.008	0.509	0.98	0.881	0.053	0.528	0.039	0.988	0.731
Compound_888	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2O)O	0.9	0.9	0.051	0.378	0.966	0.932	0.024	0.169	0.045	0.983	0.773
Compound_889	Oc1ccc(cc1)C1CN2C(=N1)SCC2	0.153	0.438	0.458	0.545	0.065	0.521	0.03	0.085	0.335	0.707	0.136
Compound_890	CCOc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N	0.053	0.419	0.282	0.414	0.234	0.189	0.013	0.251	0.811	0.007	0.863
Compound_891	COC(=O)Nc1nc2c([nH]1)cc(cc2)SC	0.28	0.558	0.752	0.557	0.526	0.672	0.037	0.251	0.44	0.465	0.918
Compound_892	Cc1[nH]c(=S)[nH]c(=O)c1C	0.197	0.354	0.146	0.339	0.035	0.041	0.283	0.017	0.941	0.116	0.694
Compound_893	OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2C1(C)CCC(=O)C2	0.828	0.907	0.005	0.707	0.542	0.885	0.007	0.26	0.058	0.009	0.402
Compound_894	CCc1c[nH]c(=S)[nH]c1=O	0.194	0.387	0.126	0.369	0.018	0.042	0.068	0.026	0.84	0.159	0.829
Compound_895	Oc1ccc(nc1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C	0.262	0.464	0.073	0.269	0.344	0.582	0.001	0.038	0.369	0.187	0.121
Compound_896	Oc1ccc(nc1)NC(=O)C1=C(O)c2sccc2S(=O)(=O)N1C	0.452	0.513	0.04	0.223	0.299	0.62	0.001	0.049	0.37	0.112	0.113
Compound_897	NN=Cc1ccc(o1)N(=O)=O	0.12	0.316	0.803	0.425	0.433	0.543	0.035	0.999	0.501	0.771	0.577
Compound_898	OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.968	1.0	0.024	0.994	0.715	0.914	0.008	0.037	0.058	0.018	0.029
Compound_899	CN(C(C(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)C)C	0.195	0.412	0.004	0.153	0.113	0.231	0.005	0.036	0.374	0.137	0.238
Compound_900	N#Cc1nn(c(c1C1(CC1(F)F)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.476	0.603	0.344	0.597	0.802	0.659	0.695	0.858	0.742	0.504	0.703
Compound_901	COCC1OC(OC2OCC3C(C2OC(=O)C)OC2(O3)OC(C)C(C3C2OCO3)(O)C(=O)C)C(C(C1OC1OC(C)C(C(C1O)OC1OC(C)C2C(C1)(C)OC1(O2)CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC(=O)c1c(C)c(Cl)c(c(c1OC)Cl)O)OC)O)OC	0.655	0.765	0.007	0.55	0.823	0.67	0.9	0.585	0.415	0.832	0.571
Compound_902	COc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C	0.902	0.94	0.013	0.523	0.961	0.986	0.022	0.936	0.06	0.966	0.941
Compound_903	O=C(C(Cl)Cl)NC(C(c1ccc(cc1)N(=O)=O)O)COC1OC(C(=O)O)C(C(C1O)O)O	0.315	0.579	0.009	0.38	0.741	0.46	0.003	0.075	0.315	0.707	0.22
Compound_904	N#CC(c1ccc(cc1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl	0.512	0.523	0.071	0.631	0.964	0.921	0.958	0.209	0.599	0.149	0.918
Compound_905	CCCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C	0.053	0.306	0.161	0.229	0.093	0.254	0.001	0.023	0.154	0.672	0.392
Compound_906	OC(c1ccc(c(c1)O)O)CNC(C)(C)C	0.03	0.239	0.002	0.054	0.033	0.012	0.0	0.013	0.13	0.003	0.035
Compound_907	CC(CCc1ccc(cc1)O)NCCc1ccc(cc1)O	0.029	0.477	0.033	0.179	0.335	0.799	0.005	0.029	0.3	0.004	0.074
Compound_908	OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.959	1.0	0.037	1.0	0.715	0.914	0.008	0.006	0.075	0.018	0.029
Compound_909	COc1ccc(cc1F)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)F	0.431	0.368	0.227	0.503	0.72	0.644	0.629	0.966	0.221	0.095	0.609
Compound_910	CON=C(c1csc(n1)N)C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CS	0.548	0.167	0.017	0.043	0.186	0.147	0.004	0.519	0.077	0.004	0.13
Compound_911	OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2C1CCC1=CC(=O)C=CC21C)C1CCCCC1	0.951	1.0	0.055	0.974	0.878	0.905	0.443	0.82	0.267	0.082	0.22
Compound_912	Fc1cc2c3c(c1N1CCNCC1)OCC(n3cc(c2=O)C(=O)O)C	0.52	0.543	0.009	0.072	0.169	0.164	0.177	0.034	0.386	0.04	0.189
Compound_913	CCC(=C(c1ccc(cc1)O)CC)c1ccc(cc1)OC1OC(C(=O)O)C(C(C1O)O)O	0.505	0.767	0.005	0.382	0.77	0.514	0.485	0.203	0.123	0.868	0.619
Compound_914	CCC1C(OC2CC(O)C(C(O2)C)O)CC(OC1C)(O)C(C(C(C1OC(=O)C=CC=CC(C)C(OC(=O)C=CC=CC1C)C(C(C(C1(O)CC(OC2CC(O)C(C(O2)C)O)C(C(O1)C)CC)C)O)C)C)O)C	0.771	0.662	0.07	0.524	0.968	0.841	0.954	0.961	0.834	0.939	0.869
Compound_915	COC(=O)Nc1nc2c([nH]1)cc(cc2)C(c1ccc(cc1)F)O	0.365	0.722	0.635	0.51	0.574	0.735	0.834	0.398	0.625	0.356	0.849
Compound_916	Clc1cc2[nH]c(=O)[nH]c2cc1Oc1cccc(c1Cl)Cl	0.75	0.597	0.527	0.517	0.669	0.739	0.132	0.706	0.841	0.726	0.862
Compound_917	O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)O)OC)O)C	0.043	0.716	0.009	0.03	0.685	0.898	0.002	0.763	0.24	0.26	0.522
Compound_918	CCCCCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(C(C1N(C)C)O)OC1C(CC=O)CC(C)C(O)C=CC=CCC(OC(=O)CC(C1OC)O)C	0.058	0.756	0.009	0.05	0.685	0.898	0.002	0.791	0.248	0.458	0.725
Compound_919	O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)OC(=O)CCC)OC)OC(=O)C)C	0.053	0.745	0.033	0.033	0.685	0.898	0.002	0.825	0.304	0.252	0.541
Compound_920	O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)OC(=O)CCC)OC)O)C	0.058	0.745	0.011	0.05	0.685	0.898	0.002	0.803	0.242	0.252	0.541
Compound_921	COC(=O)Nc1nc2c([nH]1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F	0.586	0.412	0.795	0.52	0.67	0.684	0.188	0.241	0.4	0.35	0.663
Compound_922	OCC(C(c1cccc(c1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.211	0.361	0.086	0.314	0.789	0.331	0.004	0.065	0.397	0.27	0.087
Compound_923	OC1CCC2(C(=CCC3C2CCC2(C3CCC2(C)O)C)C1)C	0.981	0.99	0.011	0.816	0.959	0.908	0.023	0.922	0.232	0.998	0.439
Compound_924	O=C(Cc1csc(n1)N)Nc1ccc(cc1)CCNCC(c1ccccc1)O	0.291	0.503	0.075	0.319	0.192	0.816	0.039	0.151	0.152	0.019	0.149
Compound_925	CC(C=C(C1OC2(CC3CC(O2)CC=C(C)CC(C)C=CC=C2C4(C(C(=O)O3)C=C(C)C(C4OC2)O)O)CC(C1C)O)C)C	0.874	0.9	0.212	0.585	0.955	0.898	0.597	0.991	0.872	0.921	0.056
Compound_926	O=CCC1CC(C)C(C=CC=CCC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C	0.061	0.666	0.004	0.164	0.646	0.866	0.001	0.953	0.228	0.379	0.513
Compound_927	COc1c(N2CCN(C(C2)C)C)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1	0.54	0.752	0.022	0.086	0.316	0.373	0.072	0.023	0.412	0.054	0.292
Compound_928	CC(=O)OC1(CCC2C1(C)CC(C)C1C2CCC2=CC(=O)CCC12)C(=O)C	0.981	1.0	0.305	0.884	0.608	0.859	0.423	0.994	0.068	0.955	0.087
Compound_929	O=C1NC(=O)N(C1)N=Cc1ccccc1N(=O)=O	0.404	0.401	0.406	0.35	0.204	0.37	0.127	0.817	0.406	0.109	0.351
Compound_930	N#Cc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)(O)C	0.5	0.558	0.089	0.627	0.906	0.467	0.936	0.682	0.404	0.096	0.686
Compound_931	CN1C(=O)C23CC4C1(CN2CCC3(C)O)CC1(C4(C)C)C(=O)Nc2c1ccc1c2OC=CC(O1)(C)C	0.741	0.759	0.065	0.441	0.599	0.621	0.548	0.7	0.402	0.738	0.612
Compound_932	O=C1Nc2c(C31CC14C(C3(C)C)CC3(N(C1)CCC3C)C(=O)N4C)ccc1c2OC=CC(O1)(C)C	0.725	0.729	0.079	0.461	0.587	0.62	0.597	0.628	0.399	0.703	0.382
Compound_933	O=C(Cc1ccccc1)NC1CN2C1SC(C2C(=O)O)(C)C	0.033	0.355	0.006	0.236	0.144	0.038	0.026	0.071	0.15	0.018	0.118
Compound_934	OC(=O)c1cnc2c(n1)cccc2	0.149	0.623	0.29	0.359	0.194	0.074	0.086	0.092	0.459	0.273	0.909
Compound_935	Clc1ccc(cc1)C(=O)c1ccc(cc1Cl)NC(=O)c1cc(I)cc(c1O)I	0.879	0.719	0.99	0.868	0.957	0.685	0.985	0.971	0.432	0.951	0.858
Compound_936	NS(=O)(=O)N	0.788	0.135	0.047	0.262	0.624	0.061	0.268	0.023	0.501	0.018	0.566
Compound_937	O=c1[nH]c(=O)[nH]cc1NS(=O)(=O)O	0.046	0.471	0.045	0.29	0.151	0.249	0.004	0.147	0.064	0.023	0.462
Compound_938	CCCNCC1(O)C(C)OC(CC1(C)OC)OC1C(C)C(=O)OC(C(C)NCC(CC(C(C1C)OC1OC(C)CC(C1O)N(C)C)(C)O)C)C(C(CC)O)(O)C	0.072	0.605	0.0	0.146	0.238	0.24	0.006	0.089	0.219	0.239	0.19
Compound_939	CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2N(C(=O)C(N(C(=O)C3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CCC(=O)C2)c1ccccc1	0.828	0.638	0.114	0.381	0.576	0.624	0.71	0.728	0.4	0.956	0.883
Compound_940	OC(c1ccc(c(c1)NS(=O)(=O)C)O)CNC(Cc1ccccc1)(C)C	0.07	0.672	0.0	0.177	0.303	0.487	0.002	0.008	0.35	0.519	0.507
Compound_941	CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OC(=O)C)C	0.954	0.728	0.025	0.483	0.986	0.947	0.036	0.834	0.208	0.993	0.934
Compound_942	CON=C(c1csc(n1)N)C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSSCC(C(=O)O)N	0.581	0.197	0.013	0.086	0.358	0.239	0.001	0.171	0.065	0.045	0.452
Compound_943	OC(=O)c1nc2ccccc2nc1C	0.171	0.574	0.373	0.337	0.47	0.12	0.749	0.258	0.456	0.154	0.822
Compound_944	CN(C1C(=O)C(=C(C2(C1CC1C(=C(O)c3c(C1O)c(Cl)ccc3O)C2=O)O)O)C(=O)N)C	0.543	0.718	0.038	0.065	0.337	0.583	0.002	0.02	0.24	0.148	0.123
Compound_945	OC(=O)Cc1cccc(c1N)C(=O)c1ccccc1	0.055	0.617	0.165	0.261	0.401	0.664	0.996	0.044	0.314	0.001	0.192
Compound_946	CN(=O)(CCCOc1nn(c2c1cccc2)Cc1ccccc1)C	0.37	0.789	0.354	0.58	0.754	0.77	0.054	0.163	0.632	0.008	0.455
Compound_947	CCC(CCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])C(O)C)CCNCS(=O)(=O)[O-])C(O)C)CCNCS(=O)(=O)[O-])C	0.106	0.466	0.008	0.204	0.72	0.646	0.006	0.235	0.346	0.375	0.087
Compound_948	OC(=O)Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.273	0.137	0.1	0.396	0.648	0.725	0.993	0.924	0.645	0.372	0.813
Compound_949	CCCNC(C(=O)Nc1c(C)csc1C(=O)O)C	0.043	0.505	0.017	0.249	0.22	0.249	0.001	0.027	0.394	0.047	0.187
Compound_950	CCOc1cc(ccc1OC)C(N1C(=O)c2c(C1=O)c(ccc2)NC(=O)C)CS(=O)(=O)C	0.519	0.758	0.238	0.516	0.211	0.627	0.387	0.56	0.405	0.608	0.373
Compound_951	OC1CCC2(C(=CCC3C2CCC2(C3CC=C2c2cccnc2)C)C1)C	0.791	0.92	0.038	0.746	0.321	0.531	0.009	0.876	0.198	0.357	0.66
Compound_952	CCOCCn1c(nc2c1cccc2)C1CCN(CC1)CCc1ccc(cc1)C(C(=O)O)(C)C	0.153	0.694	0.126	0.191	0.566	0.799	0.979	0.097	0.255	0.568	0.548
Compound_953	O=NC(=c1[nH]sc(n1)N)C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C=C1CCN(C1=O)C1CNCC1	0.478	0.268	0.021	0.212	0.625	0.47	0.001	0.309	0.227	0.009	0.369
Compound_954	CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C	0.593	0.579	0.236	0.307	0.732	0.528	0.838	0.839	0.425	0.595	0.36
Compound_955	CCCC(=O)OCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)OC)C	0.586	0.639	0.804	0.566	0.675	0.672	0.05	0.967	0.511	0.87	0.835
Compound_956	COC(=O)NCC(C(=O)N1CCCC1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)C1CCCN1C(=O)C(C(C)C)NC(=O)OC)C(C)C	0.288	0.672	0.851	0.531	0.543	0.655	0.999	0.079	0.415	0.322	0.508
Compound_957	CN1CCc2c(C1)sc(n2)C(=O)NC1CC(CCC1NC(=O)C(=O)Nc1ccc(cn1)Cl)C(=O)N(C)C	0.589	0.578	0.325	0.263	0.219	0.706	0.232	0.257	0.367	0.943	0.358
Compound_958	CCCCCCCC(=O)NC(C(c1ccc2c(c1)OCCO2)O)CN1CCCC1	0.211	0.478	0.021	0.24	0.013	0.079	0.002	0.04	0.383	0.933	0.49
Compound_959	OCC(n1cc(C(=O)O)c(=O)c2c1cc(OC)c(c2)Cc1cccc(c1F)Cl)C(C)C	0.686	0.659	0.32	0.335	0.929	0.669	0.55	0.975	0.373	0.197	0.638
Compound_960	O=C(NC(Cc1ccccc1)CCC(Cc1ccccc1)NC(=O)C(NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1)OCc1cncs1	0.571	0.576	0.016	0.201	0.439	0.791	0.993	0.949	0.315	0.926	0.629
Compound_961	OCC1OC(c2ccc(c(c2)Cc2ccc(cc2)OC2COCC2)Cl)C(C(C1O)O)O	0.487	0.524	0.652	0.595	0.967	0.887	0.029	0.19	0.432	0.538	0.694
Compound_962	CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C1(C)C)c1ccc(c(c1)C(F)(F)F)C#N	0.76	0.612	0.636	0.436	0.824	0.774	0.626	0.969	0.43	0.99	0.66
Compound_963	NCC(CC1OC2C(C1OC)CC(=O)CC1CCC3C(O1)C1OC4(CCC5OC(CCC6OC(C2)C(=C)C(C6)C)C(=C)C5)OC2C(O3)C1OC2C4)O	0.547	0.748	0.002	0.303	0.84	0.654	0.02	0.441	0.381	0.005	0.296
Compound_964	COC1C(OCC2=CC=CCC(O)C(=CC(CC)C(C(=CC(=CCC(OC2=O)C(O)C)C)C)OC2OC(C)(C)C(C(C2O)O)OC(=O)C(C)C)C)OC(C(C1O)OC(=O)c1c(O)c(Cl)c(c(c1CC)Cl)O)C	0.748	0.754	0.452	0.55	0.918	0.749	0.84	0.903	0.417	0.792	0.847
Compound_965	FCCOCCOCCOc1ccc(cc1)C=Cc1ccc(cc1)NC	0.584	0.577	0.968	0.583	0.858	0.981	0.881	0.712	0.79	0.849	0.832
Compound_966	COCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCOC)CC(=O)O	0.013	0.101	0.001	0.083	0.131	0.017	0.007	0.629	0.355	0.016	0.153
Compound_967	Fc1ccc(c(c1)C(CC(C(F)(F)F)(Cc1cc2c([nH]1)cncc2)O)(C)C)O	0.23	0.642	0.844	0.657	0.836	0.701	0.968	0.166	0.537	0.128	0.627
Compound_968	COC(=O)NC(C(=O)N1CC2(CC1c1ncc([nH]1)c1ccc3c(c1)C(F)(F)c1c3ccc(c1)c1ccc3c(c1)[nH]c(n3)C1C3CCC(N1C(=O)C(C(C)C)NC(=O)OC)C3)CC2)C(C)C	0.381	0.622	0.997	0.487	0.69	0.652	1.0	0.358	0.409	0.527	0.43
Compound_969	CC(OC(=O)C(NP(=O)(Oc1ccccc1)OCC1OC(C(C1O)(C)F)n1ccc(=O)[nH]c1=O)C)C	0.751	0.599	0.017	0.44	0.5	0.291	0.052	0.031	0.457	0.543	0.465
Compound_970	OC(=O)CCC1NC(=O)C2CSSCC3NC(=O)C(C)NC(=O)C4N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)Cc1ccc(cc1)O)CSSCC(NC(=O)CNC(=O)C(NC3=O)C(O)C)C(=O)NC(C(=O)O)Cc1ccc(cc1)O)CSSCC(C(=O)N2)N)CC(=O)N)CCC4	0.825	0.51	0.0	0.236	0.777	0.743	0.056	0.054	0.399	0.195	0.562
Compound_971	NCCCCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCCN)CCCCN)CCCCN)CCCCN)CCCCN)CCCCN)CO)C)CO)CO)CC(=O)N)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(Cc1nc[nH]c1)N)CCC(=O)O)Cc1ccccc1)CO)CC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)N)CCSC)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)CCCNC(=N)N)CC(C)C)Cc1ccccc1)CCC(=O)O)CC(C)C	0.534	0.668	0.024	0.386	0.693	0.653	0.968	0.473	0.407	0.737	0.546
Compound_972	O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)NC1CCN(CC1)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2c1cccc2	0.483	0.503	0.068	0.386	0.856	0.963	0.987	0.198	0.354	0.004	0.241
Compound_973	CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C	0.214	0.719	0.604	0.36	0.526	0.695	0.417	0.613	0.511	0.347	0.101
Compound_974	COC(=O)c1ccc2c(c1)NC(=O)C2=C(c1ccccc1)Nc1ccc(cc1)N(C(=O)CN1CCN(CC1)C)C	0.47	0.661	0.107	0.323	0.508	0.73	0.995	0.122	0.468	0.897	0.69
Compound_975	O=C1CCC2C(=C1)C(=CC1C2CCC2(C1CCC2(O)C(=O)C)C)C	0.975	1.0	0.02	0.784	0.822	0.922	0.03	0.915	0.044	0.418	0.065
Compound_976	COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(cc1)C1CCC(N1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)OC)C(C)C	0.576	0.636	0.93	0.583	0.882	0.675	0.997	0.626	0.414	0.175	0.572
Compound_977	COCCOC(=O)NC(C(=O)NCCCCCCCOP(=O)(O)C)CCCCNC(=O)OCCOC	0.22	0.175	0.034	0.277	0.242	0.282	0.005	0.039	0.422	0.006	0.259
Compound_978	OC(CC(C=Cc1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1)O)CC(=O)O	0.945	0.528	0.906	0.656	0.97	0.681	0.757	0.415	0.372	0.053	0.041
Compound_979	COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(c2c1OCC2)N	0.381	0.49	0.26	0.27	0.093	0.581	0.639	0.307	0.498	0.477	0.541
Compound_980	CCOC(=O)Nc1ccc(cc1N)NCc1ccc(cc1)F	0.68	0.606	0.971	0.52	0.406	0.716	0.024	0.217	0.101	0.129	0.435
Compound_981	FC(Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl)F	0.217	0.53	0.766	0.662	0.722	0.613	0.896	0.886	0.392	0.848	0.881
Compound_982	OCCCN1CCc2c1c(cc(c2)CC(NCCOc1ccccc1OCC(F)(F)F)C)C(=O)N	0.344	0.696	0.006	0.187	0.45	0.646	0.562	0.03	0.363	0.017	0.553
Compound_983	COc1ccc2c(c1C)nc(cc2OC1CC2C(C1)C(=O)N(C)CCCCC=CC1C(NC2=O)(C1)C(=O)NS(=O)(=O)C1CC1)c1scc(n1)C(C)C	0.652	0.769	0.877	0.565	0.684	0.692	0.715	0.942	0.4	0.995	0.35
Compound_984	CCCC(C(=O)C(=O)NC1CC1)NC(=O)C1C2CCCC2CN1C(=O)C(C(C)(C)C)NC(=O)C(C1CCCCC1)NC(=O)c1nccnc1	0.536	0.626	0.43	0.402	0.528	0.51	0.059	0.399	0.405	0.977	0.521
Compound_985	N#CC(=C(O)C)C(=O)Nc1ccc(cc1)C(F)(F)F	0.716	0.556	0.579	0.694	0.797	0.385	0.644	0.979	0.525	0.14	0.91
Compound_986	CC(=O)Nc1cccc(c1)n1c(=O)n(C2CC2)c(=O)c2c1c(C)c(=O)n(c2Nc1ccc(cc1F)I)C	0.635	0.577	0.402	0.584	0.513	0.666	0.252	0.808	0.48	0.085	0.428
Compound_987	OC(C12CC[N+](CC1)(CC2)CCOCc1ccccc1)(c1ccccc1)c1ccccc1	0.043	0.468	0.384	0.591	0.66	0.889	0.145	0.033	0.295	0.439	0.202
Compound_988	OCc1cc(ccc1O)C(CNCCCCCCOCCOCc1c(Cl)cccc1Cl)O	0.13	0.472	0.105	0.269	0.76	0.774	0.022	0.023	0.158	0.868	0.212
Compound_989	CN(CC=CC(=O)Nc1cc2c(ncnc2cc1OC1COCC1)Nc1ccc(c(c1)Cl)F)C	0.865	0.631	0.561	0.43	0.88	0.719	0.634	0.919	0.458	0.585	0.461
Compound_990	OC(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br	0.109	0.468	0.234	0.337	0.272	0.65	0.996	0.085	0.425	0.028	0.098
Compound_991	COC1C(=O)C2(C)C(OC)CC3C(C2C(C2(C(C1=C(C)C(OC(=O)C(C(c1ccccc1)NC(=O)OC(C)(C)C)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.948	0.677	0.007	0.424	0.531	0.799	0.338	0.836	0.392	0.184	0.917
Compound_992	OCC1OC(c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)C(C(C1O)O)O	0.655	0.462	0.97	0.721	0.562	0.717	0.167	0.557	0.552	0.143	0.337
Compound_993	Nc1nccc(n1)c1sc(nc1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C	0.505	0.5	0.884	0.593	0.389	0.752	0.981	0.862	0.417	0.446	0.542
Compound_994	CCCCCCCCCCNCC=C	0.336	0.073	0.035	0.533	0.126	0.04	0.004	0.339	0.522	0.961	0.424
Compound_995	Fc1ccc(c(c1)F)CNC(=O)c1cn2CC3OCCC(N3C(=O)c2c(c1=O)O)C	0.666	0.498	0.344	0.488	0.17	0.342	0.39	0.929	0.385	0.161	0.204
Compound_996	OCC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1	0.745	0.62	0.025	0.381	0.798	0.733	0.695	0.483	0.374	0.557	0.629
Compound_997	O=C(NC(C)(C)C)NC(C(C)(C)C)C(=O)N1CC2C(C1C(=O)NC(C(=O)C(=O)N)CC1CCC1)C2(C)C	0.206	0.492	0.049	0.288	0.35	0.626	0.062	0.157	0.368	0.919	0.259
Compound_998	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(C(C1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O	0.668	0.619	0.378	0.484	0.512	0.628	0.686	0.192	0.348	0.643	0.515
Compound_999	OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)N)Cc1ccc(cc1)NC(=O)C1CC(=O)NC(=O)N1)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1	0.704	0.608	0.527	0.495	0.858	0.691	0.969	0.517	0.394	0.565	0.451
Compound_1000	N#CC(=NNc1ccc(cc1)C1=NNC(=O)CC1C)C#N	0.897	0.501	0.573	0.432	0.526	0.623	0.987	0.214	0.338	0.008	0.918