Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	COC(=O)C(=O)c1ccc(cc1)O	0.457	0.092	0.545	0.588	0.301	0.822	0.99	0.499	0.454	0.032	0.084
Compound_2	COCCN(c1ccc(c(c1)C)N)CC	0.285	0.308	0.983	0.578	0.039	0.143	0.024	0.968	0.569	0.018	0.306
Compound_3	CCCCC(=O)NN	0.044	0.041	0.645	0.505	0.037	0.102	0.426	0.193	0.46	0.062	0.384
Compound_4	[O-]C(=O)CC(=O)OC	0.781	0.028	0.012	0.386	0.044	0.02	0.916	0.914	0.599	0.067	0.933
Compound_5	CCCCCCCc1ccc(cc1)C(=O)O	0.687	0.057	0.083	0.261	0.176	0.254	0.7	0.561	0.227	0.869	0.289
Compound_6	Brc1cnc(=O)[nH]c1	0.216	0.337	0.235	0.432	0.195	0.035	0.098	0.033	0.726	0.243	0.554
Compound_7	[S-]c1cc(C)cc(c1)C	0.697	0.29	0.943	0.558	0.059	0.398	0.985	0.285	0.838	0.995	0.657
Compound_8	CCOC(=O)C(Cl)(F)F	0.915	0.04	0.847	0.722	0.188	0.017	0.989	0.942	0.725	0.975	0.968
Compound_9	CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.976	1.0	0.367	0.782	0.912	0.898	0.259	0.957	0.159	0.999	0.186
Compound_10	C=CCOC(=O)C(F)(F)F	0.959	0.054	0.873	0.736	0.783	0.134	0.999	0.999	0.369	0.995	0.956
Compound_11	CC(c1ccc2c(c1)CCC2(C)C)(C)C	0.442	0.373	0.75	0.585	0.177	0.273	0.208	0.204	1.005	0.98	0.478
Compound_12	Cc1ccccc1Oc1ccccc1N	0.351	0.644	0.952	0.572	0.17	0.238	0.995	0.88	0.733	0.984	0.944
Compound_13	COc1cc(CCl)cc(c1OC)OC	0.599	0.154	0.865	0.734	0.558	0.225	0.858	0.577	0.987	0.756	0.74
Compound_14	COc1cc(CO)cc(c1OC)OC	0.414	0.164	0.716	0.542	0.339	0.059	0.162	0.204	0.876	0.383	0.513
Compound_15	CC(=O)Nc1cc(Cl)c(cc1Cl)N(=O)=O	0.865	0.357	0.828	0.589	0.261	0.588	0.998	0.852	0.503	0.996	0.172
Compound_16	OC[C@H]1O[C@H](Oc2cc(O)cc(c2c2cc(OC)cc(=O)o2)C)[C@@H]([C@H]([C@@H]1O)O)O	0.52	0.564	0.046	0.517	0.835	0.802	0.773	0.703	0.518	0.223	0.766
Compound_17	O=N(=O)c1cc(cc(c1Nc1ccc(cc1)N(=O)=O)N(=O)=O)N(=O)=O	0.979	0.63	0.946	0.579	0.804	0.317	0.848	0.995	0.343	0.998	0.961
Compound_18	ClCCCC(=O)c1ccc(cc1)C	0.872	0.107	0.434	0.683	0.212	0.84	0.974	0.98	0.241	0.966	0.846
Compound_19	CC(Nc1nc(nc2c1nnc1n2nc2c1cc(cc2)N(=O)=O)N(C)C)C	0.621	0.727	0.11	0.409	0.645	0.733	0.698	0.634	0.374	0.866	0.906
Compound_20	CNS(=O)(=O)c1cccc2c1ccc(c2N=Nc1ccc(cc1Cl)N(=O)=O)N	0.688	0.47	0.801	0.404	0.612	0.68	0.841	0.986	0.438	0.888	0.654
Compound_21	Cc1cc(N)nc(c1)N	0.407	0.253	0.834	0.525	0.028	0.239	0.015	0.337	0.892	0.083	0.042
Compound_22	CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)OC	0.897	0.69	0.537	0.66	0.938	0.859	0.931	0.499	0.761	0.68	0.527
Compound_23	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CCCCC	0.894	0.733	0.546	0.672	0.939	0.931	0.942	0.912	0.716	0.98	0.792
Compound_24	CCCCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)OC(=O)CCCCC	0.905	0.699	0.393	0.63	0.933	0.906	0.986	0.536	0.188	0.965	0.878
Compound_25	CC(c1[nH][nH]c(=S)n1)(C)C	0.122	0.36	0.769	0.53	0.034	0.134	0.034	0.06	0.858	0.792	0.701
Compound_26	CNC(=S)NNC(=S)NC	0.337	0.118	0.4	0.37	0.22	0.25	0.002	0.278	0.796	0.984	0.289
Compound_27	Clc1ccc(cc1Cl)S(=O)(=O)C	0.894	0.502	0.935	0.6	0.646	0.702	0.979	0.817	0.421	0.996	0.244
Compound_28	O=C1C=CC(=NNc2ccc(cc2)Nc2ccc(cc2N(=O)=O)S(=O)(=O)O)C(=C1)C	0.823	0.433	0.963	0.638	0.697	0.646	0.07	0.981	0.443	0.337	0.378
Compound_29	Clc1ccc(c(c1)Cl)Oc1ccccc1N(=O)=O	0.948	0.759	0.868	0.741	0.558	0.664	0.977	0.995	0.603	0.999	0.981
Compound_30	CCOc1cc(ccc1OCC)CC(=O)O	0.034	0.117	0.241	0.306	0.583	0.1	0.399	0.264	0.139	0.794	0.13
Compound_31	CCN(C(=O)N(c1ccc(cc1)N(=O)=O)CC)c1ccc(cc1)N(=O)=O	0.839	0.539	0.38	0.514	0.492	0.958	0.719	0.516	0.425	0.98	0.515
Compound_32	CCNc1ccc(cc1N(=O)=O)N(=O)=O	0.841	0.267	0.937	0.461	0.595	0.129	0.027	0.69	0.651	0.804	0.838
Compound_33	Cc1ccnc2c1cccc2O	0.593	0.771	0.861	0.565	0.228	0.407	0.074	0.977	0.83	0.975	0.918
Compound_34	COc1cccc(c1C#N)N(=O)=O	0.878	0.293	0.853	0.697	0.681	0.249	0.997	0.979	0.678	0.986	0.957
Compound_35	O=C(OC(=O)C)CCCCC(=O)OC(=O)C	0.572	0.014	0.291	0.564	0.045	0.018	0.98	0.947	0.285	0.312	0.748
Compound_36	NCCCNCc1ccccc1C	0.128	0.26	0.033	0.272	0.003	0.072	0.0	0.039	0.245	0.018	0.022
Compound_37	N#Cc1ccc(cc1N)Cl	0.885	0.277	0.867	0.551	0.783	0.241	0.997	0.898	0.919	0.985	0.749
Compound_38	CC1(C)CC(C)(C)CC(C1)(C)O	0.843	0.225	0.131	0.475	0.153	0.065	0.431	0.334	0.537	0.619	0.182
Compound_39	CCCCOOCCCC	0.846	0.068	0.221	0.563	0.098	0.062	0.999	0.529	0.723	1.0	0.848
Compound_40	COc1cc(C)ccc1N(=O)=O	0.798	0.209	0.876	0.648	0.661	0.54	0.992	0.95	0.846	0.975	0.907
Compound_41	Brc1c(OCc2ccccc2)c(Br)c(c(c1Br)Br)Br	0.77	0.661	0.583	0.688	0.645	0.652	0.998	0.53	0.35	0.998	0.991
Compound_42	CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CC=C2C(=O)C)C)C1)C	0.978	1.0	0.057	0.769	0.927	0.796	0.069	0.97	0.23	0.999	0.087
Compound_43	COc1ccc(c(n1)Cl)N(=O)=O	0.805	0.423	0.865	0.468	0.398	0.22	0.961	0.98	0.888	0.959	0.595
Compound_44	Cc1c(C)c(C)c(c(c1C)I)C	0.783	0.161	0.565	0.576	0.092	0.091	0.973	0.912	0.659	0.998	0.194
Compound_45	OCCN(c1ccc(cc1)OC)CC	0.298	0.396	0.356	0.476	0.36	0.464	0.013	0.552	0.185	0.002	0.171
Compound_46	CCc1cc(C)ccc1O	0.527	0.163	0.864	0.683	0.261	0.857	0.18	0.934	0.753	0.924	0.313
Compound_47	O=n1ccc(cc1)C(=O)N	0.088	0.249	0.16	0.275	0.011	0.044	0.009	0.005	0.42	0.047	0.634
Compound_48	CCCCOc1ccc(cc1)OCC(=O)O	0.301	0.118	0.177	0.397	0.358	0.124	0.397	0.165	0.215	0.32	0.071
Compound_49	OC(=O)COc1ccc(cc1)OCc1ccccc1	0.312	0.464	0.098	0.329	0.491	0.278	0.988	0.094	0.206	0.455	0.391
Compound_50	O=C1C=CC(=NNc2ccc(cc2)N=Nc2ccc(cc2)N(=O)=O)C=C1	0.966	0.726	0.998	0.79	0.727	0.94	0.893	0.988	0.624	0.986	0.95
Compound_51	CCCCC(OC(=O)C)CCCC	0.961	0.021	0.072	0.544	0.155	0.064	0.997	0.595	0.844	0.999	0.843
Compound_52	BrCC1(CBr)COP(OC1)Cl	0.757	0.432	0.403	0.64	0.205	0.117	0.98	0.991	0.608	0.922	0.641
Compound_53	BrCC1(CBr)COP(=O)(OC1)Oc1c(Br)cc(cc1Br)Br	0.915	0.559	0.93	0.785	0.675	0.66	0.93	0.968	0.354	0.962	0.789
Compound_54	CC(OC(=O)N(C)C)C	0.302	0.112	0.228	0.504	0.021	0.026	0.411	0.639	0.489	0.225	0.369
Compound_55	Cc1c(CSCCN)nc[nH]1	0.237	0.38	0.116	0.298	0.257	0.777	0.0	0.038	0.266	0.006	0.151
Compound_56	Nc1ccc(cc1)C(=N)N	0.803	0.402	0.812	0.55	0.092	0.736	0.836	0.751	0.957	0.548	0.278
Compound_57	O=C1CCC(=O)C1	0.881	0.218	0.298	0.472	0.058	0.104	0.749	0.645	0.558	0.515	0.898
Compound_58	Clc1cccc2c1c(=O)c1c(s2)cccc1	0.813	0.773	0.984	0.575	0.734	0.715	0.995	0.865	0.775	0.999	0.943
Compound_59	CCCCCCCC(=O)Nc1ccc(cc1OC)C(c1ccc(cc1C)N(CC)CC)c1ccc(cc1C)N(CC)CC	0.478	0.492	0.861	0.483	0.607	0.653	0.895	0.733	0.426	0.288	0.17
Compound_60	CCCCNCCCCCCN	0.078	0.043	0.019	0.43	0.016	0.023	0.001	0.088	0.405	0.892	0.186
Compound_61	O=C1C(c2ccc3c(n2)ccc(c3)S(=O)(=O)O)C(=O)c2c1cccc2	0.368	0.541	0.979	0.529	0.789	0.67	0.459	0.891	0.58	0.032	0.285
Compound_62	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1OC(=O)C)C	0.676	0.747	0.006	0.149	0.262	0.236	0.128	0.083	0.192	0.551	0.698
Compound_63	O=C1C(=CC(=C(c2ccccc2C(=O)[O-])c2cc(I)c(c(c2)I)[O-])C=C1I)I	0.882	0.314	0.865	0.6	0.827	0.098	0.979	0.988	0.388	0.988	0.945
Compound_64	O=C1NC(=O)c2c1cc(c(c2)Cl)S(=O)(=O)N	0.214	0.411	0.016	0.131	0.509	0.628	0.084	0.01	0.366	0.285	0.209
Compound_65	O=C1CCC2(C(=C1)CCC1C2C(O)CC2(C1CC[C@]2(O)C(=O)COP(=O)(O)O)C)C	0.938	1.0	0.008	0.808	0.56	0.581	0.002	0.012	0.069	0.124	0.125
Compound_66	OCCN(Cc1ccccc1O)CCO	0.026	0.222	0.474	0.27	0.041	0.152	0.018	0.201	0.735	0.031	0.032
Compound_67	CCCCCCCCCCCCc1cccc2c1cccc2	0.934	0.487	0.617	0.611	0.198	0.456	0.983	0.921	0.791	1.0	0.923
Compound_68	N#Cc1ccc2c(c1)Nc1c(S2)cccc1	0.483	0.654	0.307	0.538	0.899	0.247	0.849	0.072	0.764	0.978	0.925
Compound_69	CCN(c1ccc2c(c1)Oc1c(C32c2ccccc2C(=O)N3c2ccccc2)ccc(c1)N(CC)CC)CC	0.682	0.688	0.186	0.427	0.948	0.827	0.999	0.65	0.433	0.938	0.792
Compound_70	COCCN=C=S	0.304	0.09	0.573	0.52	0.01	0.06	0.539	0.734	0.568	0.852	0.828
Compound_71	O=C(c1ccc(c(c1)C)C)C1CC1	0.822	0.293	0.541	0.535	0.056	0.116	0.264	0.2	0.544	0.981	0.803
Compound_72	O=C(c1ccc(cc1)C(C)(C)C)C1CC1	0.876	0.258	0.332	0.532	0.141	0.271	0.332	0.163	0.501	0.991	0.648
Compound_73	CCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.949	0.659	0.417	0.685	0.945	0.751	0.967	0.87	0.808	0.98	0.836
Compound_74	CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.878	0.737	0.417	0.698	0.945	0.751	0.967	0.739	0.788	0.328	0.627
Compound_75	CCCCCCc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.754	0.455	0.439	0.602	0.912	0.548	0.972	0.978	0.845	0.997	0.952
Compound_76	CCCc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.628	0.612	0.439	0.609	0.912	0.548	0.972	0.803	0.798	0.988	0.969
Compound_77	OC(=O)Cc1ccc(c(c1)Br)O	0.199	0.184	0.089	0.366	0.676	0.649	0.985	0.06	0.343	0.761	0.381
Compound_78	BrCCCC=O	0.827	0.095	0.253	0.646	0.131	0.179	0.999	0.998	0.708	0.995	0.967
Compound_79	COC(CN(C)C)OC	0.148	0.071	0.005	0.137	0.013	0.01	0.011	0.204	0.242	0.037	0.172
Compound_80	O=N(=O)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)N(=O)=O)Oc1ccc(cc1)N(=O)=O	0.992	0.814	0.961	0.702	0.993	0.361	0.999	0.988	0.228	0.416	0.822
Compound_81	Clc1ccc(cc1)OP(=O)(Oc1ccc(cc1)Cl)Oc1ccc(cc1)Cl	0.931	0.708	0.919	0.661	0.905	0.288	0.86	0.655	0.557	0.975	0.866
Compound_82	CCOC(=O)CNc1c(CC)cccc1CC	0.478	0.406	0.827	0.45	0.278	0.007	0.008	0.083	0.258	0.065	0.316
Compound_83	Cc1cc2Oc3ccccc3Cc2c(c1)C	0.449	0.727	0.943	0.58	0.341	0.364	0.226	0.687	0.937	0.983	0.92
Compound_84	Cc1cc2Cc3ccccc3Oc2c(c1)C	0.515	0.704	0.929	0.579	0.44	0.942	0.164	0.735	0.912	0.984	0.934
Compound_85	COc1ccc(cc1)c1nnc(o1)c1cccc2c1cccc2	0.308	0.77	0.943	0.837	0.707	0.693	0.995	0.983	0.629	0.893	0.833
Compound_86	COc1ccc(cc1)c1nnc(o1)c1ccc2c(c1)cccc2	0.308	0.77	0.943	0.818	0.724	0.706	0.996	0.985	0.659	0.893	0.833
Compound_87	N#[N+]c1c(Cl)cccc1Cl	0.987	0.354	0.885	0.613	0.218	0.202	0.999	0.313	0.698	0.993	0.724
Compound_88	Clc1cc(ccc1N=Nc1c(N)ccc2c1cccc2S(=O)(=O)N)N(=O)=O	0.737	0.399	0.689	0.376	0.637	0.691	0.805	0.349	0.477	0.743	0.65
Compound_89	CC1CC2C(CC1O)C2(C)C	0.919	0.443	0.037	0.476	0.282	0.133	0.342	0.39	0.385	0.992	0.373
Compound_90	CC(C1CCCC1)C	0.969	0.207	0.175	0.495	0.124	0.027	0.913	0.753	0.675	0.985	0.705
Compound_91	Cc1ccc2c(c1C)c(C)ccc2	0.922	0.41	0.961	0.617	0.109	0.095	0.968	0.995	0.949	0.999	0.935
Compound_92	CCOC(=O)C1=C(CCCC1)NCc1ccccc1	0.516	0.507	0.68	0.572	0.065	0.7	0.048	0.083	0.343	0.47	0.462
Compound_93	OCCSCc1ccccc1	0.406	0.138	0.289	0.507	0.181	0.212	0.995	0.105	0.201	0.842	0.335
Compound_94	COC(=O)CCC(=O)O	0.365	0.029	0.11	0.195	0.058	0.023	0.717	0.637	0.553	0.007	0.247
Compound_95	Cc1ccc(c(c1)C(=O)Cl)N(=O)=O	0.92	0.188	0.926	0.676	0.391	0.259	0.998	0.994	0.825	0.993	0.914
Compound_96	ClC(=O)c1ccc(c(c1)N(=O)=O)Cl	0.975	0.2	0.821	0.74	0.41	0.354	0.998	0.995	0.504	0.998	0.872
Compound_97	O=C1c2ccccc2c2c1cccn2	0.634	0.818	0.93	0.749	0.314	0.405	0.002	0.901	0.669	0.759	0.974
Compound_98	CCOc1nc(C)nc(n1)N	0.579	0.168	0.627	0.481	0.024	0.042	0.005	0.057	0.741	0.059	0.297
Compound_99	NCCNCCNC(=O)CCCO	0.003	0.052	0.0	0.144	0.023	0.042	0.0	0.005	0.268	0.002	0.102
Compound_100	CCCS(=O)(=O)c1c(Cl)cnc(c1Cl)Cl	0.265	0.469	0.612	0.641	0.235	0.471	0.342	0.765	0.56	0.836	0.143
Compound_101	CCOC(=O)N(CO)CO	0.285	0.105	0.1	0.599	0.018	0.044	0.039	0.056	0.103	0.105	0.403
Compound_102	OCCNc1cc(C)c(c(n1)NCCO)C#N	0.216	0.42	0.421	0.497	0.171	0.216	0.0	0.115	0.376	0.003	0.261
Compound_103	BrCCCC(=O)C	0.888	0.032	0.236	0.682	0.107	0.019	0.985	0.992	0.53	0.988	0.948
Compound_104	CC(Cc1ccc(cc1)C(=O)C)C	0.782	0.092	0.408	0.532	0.041	0.292	0.443	0.625	0.452	0.98	0.294
Compound_105	[O-]c1cc(C)nc2[n+]1cn[nH]2	0.286	0.508	0.144	0.304	0.077	0.1	0.0	0.118	0.313	0.015	0.407
Compound_106	CN(CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O)C	0.393	0.693	0.598	0.339	0.801	0.813	0.097	0.724	0.467	0.012	0.352
Compound_107	CCCCCCCCCCCCCCCCCC(=O)N(C)C	0.879	0.057	0.203	0.507	0.017	0.434	0.971	0.195	0.648	0.793	0.523
Compound_108	CCCCCCCCCCCCCCCC(=O)N(C)C	0.879	0.057	0.203	0.507	0.017	0.434	0.971	0.195	0.648	0.793	0.523
Compound_109	CCCCCNC(=O)N	0.044	0.063	0.022	0.25	0.007	0.016	0.0	0.058	0.789	0.334	0.059
Compound_110	COCC(=O)Cl	0.894	0.079	0.403	0.633	0.007	0.091	0.994	0.998	0.704	0.896	0.952
Compound_111	Brc1c[nH+]c(c(c1)N)N	0.586	0.438	0.94	0.546	0.365	0.681	0.001	0.952	0.72	0.863	0.082
Compound_112	CCCCCCCCN(CCCCCCCC)CCCN	0.518	0.209	0.008	0.123	0.023	0.461	0.51	0.348	0.694	0.95	0.164
Compound_113	OP(=O)(C=Cc1ccccc1)O	0.701	0.265	0.302	0.501	0.479	0.247	0.999	0.273	0.9	0.402	0.359
Compound_114	CC(c1cc(ccc1c1ccccc1)Nc1ccc(c(c1)C(C)C)c1ccccc1)C	0.843	0.575	0.951	0.788	0.964	0.918	0.988	0.964	0.834	0.968	0.866
Compound_115	CCCCCCCCCCCCCCCCCCNC(=O)N1CC1	0.233	0.238	0.066	0.26	0.597	0.68	0.558	0.071	0.823	0.728	0.212
Compound_116	CC(Nc1scnn1)(C)C	0.143	0.454	0.67	0.358	0.025	0.34	0.107	0.039	0.315	0.364	0.346
Compound_117	COC(=O)C(C(=O)C)(C)C	0.684	0.019	0.303	0.489	0.072	0.032	0.938	0.678	0.47	0.129	0.848
Compound_118	Oc1c(cccc1Cl)Cc1ccccc1	0.725	0.571	0.466	0.613	0.849	0.535	0.795	0.986	0.756	0.985	0.939
Compound_119	OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.552	0.643	0.944	0.542	0.827	0.746	0.408	0.557	0.323	0.216	0.879
Compound_120	COC(=O)C(=O)C(C)(C)C	0.705	0.029	0.343	0.506	0.01	0.011	0.938	0.57	0.191	0.182	0.787
Compound_121	Cn1c(C)n[nH]c1=S	0.093	0.206	0.03	0.393	0.005	0.327	0.009	0.025	0.786	0.876	0.51
Compound_122	Nc1ccc(cc1)OCCN1CCCCC1	0.214	0.345	0.444	0.338	0.322	0.646	0.002	0.66	0.569	0.741	0.305
Compound_123	CC(CN(C(=O)Cl)CC(C)C)C	0.282	0.083	0.73	0.645	0.037	0.115	0.034	0.995	0.578	0.939	0.724
Compound_124	O=c1nc(C)[nH]c(c1OS(=O)(=O)O)N	0.137	0.437	0.428	0.329	0.145	0.166	0.024	0.1	0.173	0.001	0.45
Compound_125	CCN(c1ccccc1)CCOC(=O)C	0.465	0.579	0.771	0.63	0.337	0.058	0.074	0.811	0.47	0.046	0.3
Compound_126	CCOc1c(cnn(c1=O)C)N1CCOCC1	0.342	0.618	0.224	0.453	0.443	0.34	0.028	0.08	0.246	0.007	0.157
Compound_127	O=C(CC(C)(C)C)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.979	0.99	0.033	0.824	0.947	0.908	0.037	0.829	0.277	0.999	0.077
Compound_128	O=C(c1ccc(cc1)I)N[C@H](C(=O)O)CCC(=O)O	0.023	0.257	0.191	0.178	0.059	0.247	0.056	0.033	0.344	0.009	0.063
Compound_129	CCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCOC(=O)c1ccccc1	0.829	0.65	0.98	0.748	0.742	0.912	0.448	0.709	0.535	0.831	0.649
Compound_130	CCCCCCCCCC1(C)OCCO1	0.958	0.352	0.196	0.528	0.163	0.239	0.999	0.923	0.468	0.995	0.852
Compound_131	COc1ccc(c(c1C)C)C=O	0.616	0.187	0.494	0.6	0.169	0.695	0.4	0.015	0.915	0.84	0.66
Compound_132	O=N(=O)c1ccc2c(c1O)C(=O)c1c(C2=O)c(ccc1O)N(=O)=O	0.869	0.792	0.938	0.753	0.931	0.815	0.997	0.998	0.511	0.994	0.988
Compound_133	CC=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.997	1.0	0.066	0.783	0.905	0.898	0.015	0.916	0.147	0.999	0.401
Compound_134	COc1c(cc2c(c1Cc1c(OC)c(cc3c1cccc3)C(=O)Cl)cccc2)C(=O)Cl	0.567	0.733	0.959	0.686	0.978	0.649	0.408	0.912	0.558	0.115	0.989
Compound_135	CCCCc1ccc2c(c1C)cccc2	0.732	0.514	0.867	0.609	0.144	0.136	0.914	0.905	0.941	0.997	0.92
Compound_136	CC(c1ccc2c(c1)ccc(c2)C(C)(C)C)(C)C	0.941	0.521	0.883	0.638	0.308	0.347	0.952	0.742	0.837	0.999	0.911
Compound_137	O=C(c1ccc(c(c1)N)N)c1ccccc1	0.832	0.807	0.856	0.625	0.33	0.536	0.99	0.627	0.908	0.988	0.994
Compound_138	ClCC(=O)CC(=O)Nc1ccccc1	0.866	0.327	0.882	0.763	0.803	0.425	0.989	0.996	0.566	0.827	0.862
Compound_139	NC(=O)CC(=O)CCl	0.241	0.064	0.017	0.364	0.178	0.111	0.915	0.495	0.573	0.486	0.723
Compound_140	NC1=C(Cl)C(=O)C(=C(C1=O)Cl)N	0.415	0.469	0.098	0.534	0.584	0.102	0.659	0.811	0.79	0.675	0.859
Compound_141	NNS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C	0.128	0.318	0.43	0.293	0.286	0.413	0.175	0.06	0.359	0.205	0.445
Compound_142	CCN(c1ccccc1)C(=O)CCl	0.95	0.45	0.325	0.637	0.902	0.089	0.988	0.959	0.481	0.905	0.919
Compound_143	Cc1cc(C)[nH]c(=O)c1C(=O)N	0.292	0.379	0.019	0.262	0.238	0.179	0.492	0.001	0.585	0.003	0.469
Compound_144	SCc1ccc(cc1)C(=O)[O-]	0.653	0.189	0.656	0.353	0.115	0.304	0.994	0.202	0.795	0.347	0.817
Compound_145	CC(C(=O)Cl)C1CCCCC1	0.99	0.121	0.161	0.662	0.12	0.08	0.997	0.996	0.558	0.999	0.762
Compound_146	N#CCc1cc(C)cc(c1)C	0.809	0.175	0.789	0.583	0.197	0.073	0.95	0.866	0.857	0.482	0.647
Compound_147	CCOC(=O)c1c[nH]c2c(c1=O)ccc(c2)C(F)(F)F	0.621	0.508	0.997	0.518	0.758	0.401	0.9	0.933	0.392	0.015	0.889
Compound_148	ClCC(=O)Nc1ccc(cc1C)C	0.712	0.338	0.945	0.618	0.888	0.205	0.999	0.987	0.686	0.633	0.686
Compound_149	NNC(=O)c1cccc(c1)Br	0.75	0.262	0.963	0.442	0.594	0.539	0.887	0.33	0.478	0.226	0.195
Compound_150	CCCN1C(=S)SCC1=O	0.111	0.451	0.262	0.651	0.032	0.428	0.437	0.135	0.432	0.997	0.416
Compound_151	OCCNc1ccccc1O	0.431	0.371	0.887	0.37	0.255	0.049	0.001	0.467	0.339	0.006	0.331
Compound_152	BrCc1ccc(o1)C=O	0.355	0.166	0.662	0.623	0.509	0.529	0.985	1.0	0.732	0.948	0.954
Compound_153	BrCc1cc(ccc1OC)N(=O)=O	0.889	0.32	0.927	0.796	0.599	0.817	0.997	0.89	0.66	0.976	0.902
Compound_154	CCC(c1ccccc1)(N(C)C)COC(=O)c1cc(OC)c(c(c1)OC)OC	0.205	0.579	0.162	0.286	0.366	0.571	0.471	0.855	0.537	0.004	0.27
Compound_155	Nc1ncc(s1)c1ccccc1	0.827	0.728	0.928	0.828	0.066	0.803	0.131	0.114	0.708	0.592	0.18
Compound_156	Oc1ccccc1Oc1ccc(cc1)N(=O)=O	0.953	0.748	0.868	0.666	0.953	0.768	0.977	0.98	0.189	0.997	0.973
Compound_157	Clc1ccc(cc1)Oc1ccccc1N(=O)=O	0.933	0.759	0.845	0.726	0.828	0.775	0.985	0.996	0.524	0.999	0.981
Compound_158	Clc1ccc(c(c1)Oc1ccc(cc1)N(=O)=O)Cl	0.981	0.806	0.938	0.758	0.818	0.704	0.981	0.988	0.299	0.999	0.988
Compound_159	Nc1c(Br)cc(cc1Br)S(=O)(=O)N	0.524	0.278	0.005	0.163	0.597	0.576	0.213	0.003	0.313	0.301	0.415
Compound_160	CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccc2c(c1O)cccc2	0.782	0.842	0.782	0.723	0.77	0.884	0.974	0.81	0.449	0.857	0.923
Compound_161	O=C(CN1C(=O)c2c(C1=O)cccc2)NCC(=O)O	0.04	0.391	0.039	0.212	0.035	0.033	0.013	0.013	0.172	0.045	0.264
Compound_162	C=COCC=C	0.836	0.096	0.45	0.579	0.288	0.145	0.999	0.978	0.274	0.998	0.921
Compound_163	CCNc1cccc(n1)C	0.083	0.253	0.481	0.443	0.127	0.575	0.001	0.48	0.61	0.232	0.057
Compound_164	CCOC(=O)CCOC(=O)C=C	0.977	0.121	0.678	0.781	0.767	0.376	0.995	1.0	0.214	1.0	0.955
Compound_165	CC(=O)Nc1ccc(c(c1C)N(=O)=O)C	0.416	0.256	0.769	0.46	0.111	0.185	0.662	0.761	0.777	0.781	0.22
Compound_166	ClC(CC(Cl)(Cl)C)Cl	0.958	0.12	0.582	0.61	0.414	0.756	0.998	0.75	0.423	0.998	0.85
Compound_167	BrCCC(c1ccccc1)(c1ccccc1)C#N	0.904	0.611	0.423	0.745	0.721	0.604	0.945	0.993	0.61	0.972	0.978
Compound_168	CNCc1cccc(c1)Cl	0.479	0.127	0.605	0.388	0.035	0.159	0.027	0.398	0.496	0.136	0.015
Compound_169	CCNC(=NN(=O)=O)N	0.058	0.068	0.487	0.407	0.026	0.095	0.0	0.692	0.298	0.18	0.574
Compound_170	Clc1cccc(c1c1noc(c1C(=O)O)C)Cl	0.458	0.526	0.824	0.438	0.896	0.56	0.479	0.108	0.449	0.174	0.606
Compound_171	CSCC(=O)C(C)(C)C	0.828	0.044	0.49	0.545	0.09	0.024	0.914	0.085	0.335	0.824	0.839
Compound_172	ClCc1cnccn1	0.244	0.343	0.581	0.506	0.487	0.103	0.033	0.707	0.992	0.21	0.881
Compound_173	O=c1sc2c([nH]1)c(Cl)ccc2	0.641	0.484	0.535	0.496	0.701	0.587	0.961	0.148	0.439	0.948	0.639
Compound_174	Clc1cc(cc(c1O)C1CCCCC1)N(=O)=O	0.725	0.387	0.215	0.681	0.944	0.672	0.985	0.988	0.561	0.99	0.941
Compound_175	O=N(=O)NC(=O)c1ncccc1O	0.206	0.225	0.444	0.447	0.173	0.499	0.017	0.544	0.547	0.213	0.702
Compound_176	COC(=O)c1ccc(cc1F)N(=O)=O	0.93	0.396	0.912	0.631	0.104	0.275	0.996	0.393	0.757	0.982	0.713
Compound_177	CCCCCCCCCCOP(=O)(O)O	0.983	0.06	0.039	0.401	0.122	0.06	0.941	0.028	0.8	0.649	0.367
Compound_178	CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C	0.133	0.435	0.242	0.62	0.036	0.208	0.169	0.136	0.289	0.203	0.758
Compound_179	COCCCNCCO	0.004	0.176	0.02	0.3	0.013	0.004	0.001	0.129	0.177	0.014	0.139
Compound_180	CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2OC)C	0.912	0.716	0.052	0.444	0.972	0.992	0.037	0.803	0.191	0.999	0.997
Compound_181	CC(c1nnc(s1)N)(C)C	0.323	0.434	0.779	0.489	0.059	0.153	0.57	0.425	0.414	0.188	0.273
Compound_182	ClCCCCCCCCCCCCCl	1.001	0.068	0.313	0.647	0.625	0.513	0.989	0.966	0.095	1.0	0.93
Compound_183	O=c1cc[nH]c2c1ccc1c2[nH]ccc1=O	0.54	0.709	0.856	0.532	0.241	0.692	0.712	0.627	0.838	0.128	0.926
Compound_184	CCOP(=O)(Cc1ccc(cc1)Cl)OCC	0.87	0.459	0.638	0.613	0.724	0.487	0.997	0.238	0.33	0.985	0.517
Compound_185	COC(=O)C(=C(F)F)F	0.959	0.234	0.342	0.657	0.413	0.05	0.999	1.0	0.929	0.996	0.858
Compound_186	COc1ccccc1OC(=O)c1ccco1	0.164	0.299	0.329	0.516	0.056	0.074	0.964	0.164	0.47	0.624	0.354
Compound_187	N#Cc1cc(Br)ccc1N	0.94	0.291	0.937	0.622	0.629	0.651	0.987	0.91	0.649	0.987	0.571
Compound_188	CCCCOC(=O)c1ccccc1SSc1ccccc1C(=O)OCCCC	0.755	0.53	0.697	0.614	0.678	0.78	0.971	0.126	0.815	0.933	0.711
Compound_189	COC(=O)C(C(=O)OC)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.648	0.696	0.153	0.594	0.808	0.977	0.533	0.956	0.707	0.312	0.825
Compound_190	CCOC(=O)C(=C(F)F)F	0.946	0.192	0.603	0.707	0.521	0.076	0.999	0.992	0.76	0.997	0.913
Compound_191	[O-]C(=O)C12CC3CC(C1)CC(C2)(C3)C(=O)[O-]	0.947	0.307	0.101	0.274	0.348	0.336	0.873	0.67	0.356	0.978	0.975
Compound_192	OCc1ccc2c(c1)OCCO2	0.092	0.403	0.787	0.568	0.485	0.111	0.607	0.338	0.162	0.716	0.797
Compound_193	Nc1ccccc1S(=O)(=O)F	0.64	0.319	0.978	0.636	0.305	0.158	0.667	0.702	0.779	0.682	0.537
Compound_194	OCCCc1ccc(c(c1)OC)OC	0.471	0.142	0.313	0.527	0.237	0.263	0.688	0.358	0.13	0.226	0.08
Compound_195	NC(=O)c1ccccc1I	0.718	0.29	0.162	0.331	0.02	0.219	0.914	0.006	0.391	0.494	0.29
Compound_196	c1ccc(cc1)Oc1ccc(cc1)c1ccccc1	0.958	0.77	0.963	0.818	0.946	0.985	0.997	0.962	0.921	0.972	0.886
Compound_197	Clc1ccnc(n1)Cl	0.752	0.217	0.816	0.56	0.264	0.281	0.079	0.763	0.889	0.753	0.05
Compound_198	Oc1ccc(c(c1O)O)c1ccccc1	0.973	0.765	0.972	0.824	0.878	0.461	0.969	0.991	0.963	0.774	0.526
Compound_199	COc1ccc(c(c1O)O)C(=O)O	0.524	0.163	0.125	0.358	0.728	0.153	0.219	0.013	0.405	0.617	0.097
Compound_200	COc1cc(cc(c1O)O)C(=O)O	0.617	0.146	0.13	0.345	0.737	0.059	0.726	0.142	0.327	0.592	0.121
Compound_201	COc1cc(C=O)cc(c1O)O	0.839	0.165	0.448	0.61	0.677	0.187	0.368	0.259	0.783	0.596	0.384
Compound_202	OCCCCCCCCCO	0.928	0.166	0.115	0.517	0.13	0.168	0.92	0.319	0.086	0.333	0.612
Compound_203	OC(=O)CS(=O)(=O)c1ccc(cc1)C	0.234	0.337	0.032	0.132	0.405	0.115	0.475	0.007	0.398	0.037	0.051
Compound_204	CCOC(=O)C(C)(C)C	0.69	0.008	0.577	0.573	0.058	0.023	0.989	0.447	0.251	0.8	0.849
Compound_205	COCC(=O)OCC	0.735	0.058	0.634	0.617	0.023	0.03	0.97	0.754	0.448	0.949	0.736
Compound_206	CNC(=O)Oc1ccccc1Cl	0.413	0.44	0.579	0.437	0.445	0.195	0.013	0.982	0.62	0.745	0.101
Compound_207	COC(=O)c1ccccc1F	0.904	0.137	0.488	0.553	0.032	0.038	0.991	0.047	0.834	0.909	0.113
Compound_208	CCOC(=O)c1ccc(c(c1)OC)OC	0.404	0.168	0.992	0.66	0.406	0.146	0.932	0.025	0.223	0.699	0.481
Compound_209	CCOC(=O)c1cc(O)ccc1O	0.637	0.252	0.958	0.673	0.486	0.239	0.069	0.502	0.161	0.478	0.27
Compound_210	CC(OCCOC(C)C)C	0.771	0.064	0.398	0.512	0.136	0.088	0.993	0.547	0.858	0.924	0.83
Compound_211	ClCCC(=O)c1ccc(cc1)Cl	0.902	0.101	0.556	0.697	0.569	0.854	0.989	0.989	0.437	0.972	0.773
Compound_212	BrCC(=O)Nc1cc(ccc1O)N(=O)=O	0.522	0.347	0.795	0.576	0.692	0.559	0.356	0.995	0.503	0.544	0.479
Compound_213	Brc1ccc(c(c1)N)C	0.83	0.176	0.954	0.533	0.166	0.652	0.99	0.944	0.551	0.985	0.165
Compound_214	CCOC(=O)c1c[nH]c2c(c1=O)ccc1c2[nH]cc(c1=O)C(=O)OCC	0.737	0.724	0.995	0.526	0.301	0.706	0.977	0.13	0.531	0.053	0.862
Compound_215	O=C1C(=O)C=C1c1ccccc1	0.928	0.376	0.843	0.823	0.064	0.235	0.973	0.711	0.373	0.856	0.868
Compound_216	ClCCCN1c2cc(ccc2Sc2c1cccc2)C(=O)C	0.248	0.406	0.91	0.721	0.927	0.39	0.409	0.682	0.157	0.082	0.785
Compound_217	CC(=O)c1cc2ccccc2oc1=O	0.252	0.635	0.977	0.583	0.119	0.579	0.818	0.585	0.798	0.837	0.705
Compound_218	C1CNC2C(C1)CCC2	0.289	0.21	0.027	0.241	0.098	0.269	0.0	0.02	0.717	0.041	0.012
Compound_219	CC(=O)Nc1ccc(cc1C)O	0.29	0.367	0.766	0.434	0.487	0.093	0.077	0.384	0.626	0.048	0.226
Compound_220	Cc1cc(no1)C(=O)Cl	0.381	0.362	0.589	0.582	0.649	0.407	0.951	0.813	0.848	0.812	0.909
Compound_221	COc1cc(OC)cc(c1)C(O)(C)C	0.424	0.126	0.497	0.643	0.552	0.027	0.859	0.199	0.728	0.104	0.347
Compound_222	NNC(=O)OC(c1cc(OC)cc(c1)OC)(C)C	0.322	0.352	0.904	0.529	0.384	0.392	0.705	0.189	0.546	0.014	0.136
Compound_223	Cc1ccccc1N1CCNCC1	0.056	0.381	0.004	0.265	0.03	0.034	0.0	0.116	0.42	0.002	0.057
Compound_224	COC(=O)C(C(=O)OC)CC(C)C	0.699	0.016	0.647	0.541	0.069	0.018	0.961	0.876	0.283	0.108	0.71
Compound_225	CCCOC(=O)C(=O)CC(=O)C	0.612	0.033	0.307	0.654	0.032	0.144	0.997	0.145	0.42	0.722	0.795
Compound_226	OC(=O)CN(Cc1cc2c(c(c1O)O)C(=O)c1c(C2=O)cccc1)CC(=O)O	0.428	0.628	0.345	0.276	0.67	0.658	0.795	0.864	0.511	0.199	0.087
Compound_227	CCCCNCCCCC	0.058	0.065	0.037	0.451	0.017	0.02	0.001	0.146	0.574	0.937	0.214
Compound_228	COc1cc(C)ccc1N	0.284	0.231	0.991	0.616	0.099	0.081	0.975	0.624	0.928	0.886	0.704
Compound_229	CCN1C(=S)S/C(=C/Nc2ccccc2)/C1=O	0.466	0.458	0.423	0.46	0.06	0.475	0.093	0.765	0.473	0.918	0.383
Compound_230	ClCc1cc(Cl)c(cc1Cl)Cl	0.927	0.108	0.915	0.736	0.739	0.733	0.998	0.994	0.874	0.998	0.385
Compound_231	OC(=O)CCC(=O)c1ccccc1O	0.655	0.216	0.267	0.299	0.39	0.252	0.513	0.023	0.267	0.015	0.005
Compound_232	Nc1ncc(s1)S(=O)(=O)c1ccc(cc1)N(=O)=O	0.649	0.321	0.595	0.584	0.427	0.614	0.084	0.201	0.275	0.042	0.379
Compound_233	Nc1ccc2c(n1)nc(cc2C)C	0.261	0.857	0.941	0.572	0.358	0.885	0.107	0.927	0.578	0.359	0.229
Compound_234	CCN(c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(c1ccc(cc1)N(CC)CC)c1ccc(cc1)N(CC)CC)CC	0.665	0.748	0.84	0.519	0.961	0.97	0.654	0.912	0.86	0.983	0.54
Compound_235	O=CCCCCCCCCCCC(=O)O	0.754	0.036	0.092	0.123	0.123	0.314	0.912	0.106	0.05	0.346	0.105
Compound_236	OCc1c(Cl)c(CO)c(c(c1Cl)Cl)Cl	0.636	0.131	0.206	0.576	0.754	0.733	0.953	0.88	0.788	0.818	0.852
Compound_237	OCc1c(Br)c(Br)c(c(c1Br)Br)CO	0.727	0.14	0.194	0.569	0.545	0.584	0.989	0.88	0.491	0.888	0.831
Compound_238	ClCc1c(Br)c(Br)c(c(c1Br)Br)CCl	0.929	0.11	0.659	0.635	0.557	0.604	0.999	0.994	0.806	1.0	0.619
Compound_239	BrCc1c(Br)c(Br)c(c(c1Br)Br)CBr	0.836	0.117	0.659	0.635	0.527	0.6	0.999	0.994	0.626	0.999	0.509
Compound_240	Clc1cccc2c1nc(s2)Oc1ccccc1	0.907	0.637	0.969	0.682	0.673	0.694	0.808	0.993	0.97	0.994	0.822
Compound_241	COc1ccccc1Oc1nccs1	0.709	0.621	0.556	0.565	0.13	0.722	0.779	0.035	0.649	0.864	0.471
Compound_242	S=c1sc(nn1c1ccccc1)Sc1ccc(cc1)N(=O)=O	0.541	0.512	0.8	0.547	0.657	0.708	0.879	0.918	0.433	0.985	0.788
Compound_243	CC(=O)c1ccc(cc1)Sc1nc2c([nH]1)cccc2	0.439	0.68	0.957	0.544	0.57	0.724	0.894	0.47	0.401	0.541	0.901
Compound_244	CC(=O)c1ccc(cc1)Oc1cccnc1	0.408	0.744	0.376	0.578	0.109	0.499	0.003	0.019	0.511	0.38	0.78
Compound_245	OCc1cc(cc(c1O)CO)C(c1cc(CO)c(c(c1)CO)O)(C)C	0.557	0.524	0.097	0.54	0.726	0.976	0.152	0.602	0.71	0.844	0.38
Compound_246	ClCCCN1CCN(CC1)c1cccc(c1)Cl	0.347	0.5	0.553	0.135	0.739	0.345	0.191	0.983	0.37	0.069	0.088
Compound_247	Brc1sc(c(c1Br)Br)Br	0.911	0.532	0.94	0.588	0.42	0.589	0.997	0.941	0.997	0.999	0.528
Compound_248	OCCS(=O)(=O)c1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.505	0.446	0.653	0.412	0.733	0.641	0.766	0.575	0.363	0.006	0.607
Compound_249	CCCCCCCOC(=O)CS	0.811	0.051	0.06	0.709	0.194	0.285	0.997	0.465	0.828	0.983	0.872
Compound_250	BrCc1cccc(c1)N(=O)=O	0.95	0.164	0.881	0.76	0.278	0.399	1.0	0.994	0.698	0.996	0.858
Compound_251	BrCc1ccccc1N(=O)=O	0.918	0.149	0.785	0.704	0.309	0.389	1.0	0.998	0.543	0.995	0.898
Compound_252	NCc1ccc(cc1)Br	0.686	0.09	0.429	0.496	0.118	0.582	0.026	0.094	0.523	0.365	0.041
Compound_253	Cc1cc(cc(c1)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O	0.411	0.434	0.85	0.619	0.134	0.612	0.389	0.481	0.755	0.947	0.475
Compound_254	O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC23C1(CCC(C2)OC1CC(O)C(C(O1)C)O)COC(O3)(C)C)O	0.965	1.0	0.002	0.832	0.985	0.944	0.954	0.934	0.969	0.918	0.793
Compound_255	O=N(=O)c1cc(C(=O)Cl)c(c(c1)N(=O)=O)C	0.96	0.334	0.855	0.72	0.282	0.305	0.998	0.912	0.356	0.996	0.881
Compound_256	CN(C(=O)NC)C(=O)CC#N	0.125	0.108	0.037	0.227	0.102	0.035	0.001	0.273	0.511	0.051	0.483
Compound_257	COC(=O)c1cc(ccc1C(=O)OC)N(C)C	0.835	0.478	0.973	0.546	0.072	0.494	0.984	0.035	0.631	0.055	0.426
Compound_258	NNC(=O)c1ccc2c(c1)cccc2	0.69	0.645	0.994	0.471	0.079	0.857	0.916	0.894	0.658	0.553	0.297
Compound_259	NC(=O)C1(CC[NH2+]CC1)[NH+]1CCCCC1	0.031	0.394	0.028	0.26	0.004	0.012	-0.0	0.035	0.332	0.003	0.371
Compound_260	NNC(=O)c1ccc(c(c1)O)O	0.382	0.37	0.924	0.428	0.295	0.697	0.16	0.62	0.378	0.014	0.118
Compound_261	NCC(c1ccccc1)c1ccccc1	0.23	0.5	0.105	0.348	0.034	0.362	0.022	0.002	0.44	0.581	0.351
Compound_262	CC(OC(Cl)(C)C)(Cl)C	0.887	0.096	0.461	0.664	0.09	0.049	0.997	0.995	0.742	0.991	0.962
Compound_263	CCCCOC(=O)c1cccc(n1)C	0.246	0.301	0.616	0.637	0.296	0.189	0.963	0.537	0.612	0.018	0.303
Compound_264	O=C(NCc1cccnc1)NCc1cccnc1	0.082	0.46	0.564	0.281	0.022	0.569	0.001	0.005	0.663	0.044	0.228
Compound_265	Nc1ccc(c(c1)Cl)O	0.744	0.495	0.782	0.576	0.772	0.321	0.949	0.994	0.895	0.839	0.992
Compound_266	CC(=O)Nc1ccc(c(c1)Cl)O	0.699	0.516	0.477	0.582	0.821	0.302	0.599	0.614	0.793	0.785	0.664
Compound_267	COC(=O)c1ccc(c(c1)Cl)O	0.809	0.141	0.834	0.597	0.931	0.607	0.803	0.042	0.695	0.795	0.286
Compound_268	OC(=O)c1ccc(c(c1)Cl)O	0.586	0.164	0.105	0.487	0.886	0.487	0.901	0.648	0.595	0.915	0.53
Compound_269	O=C1c2ccccc2CCc2c1nccc2	0.136	0.717	0.715	0.489	0.139	0.348	0.001	0.362	0.64	0.896	0.876
Compound_270	CCCCCCOc1ccc(cc1)C(=O)Cl	0.874	0.244	0.66	0.757	0.58	0.407	0.395	0.95	0.842	0.998	0.961
Compound_271	NCCCCCc1nc2c([nH]1)cccc2	0.052	0.299	0.953	0.352	0.38	0.804	0.002	0.177	0.357	0.023	0.125
Compound_272	OCc1ccc(c(c1)Cl)C	0.505	0.076	0.774	0.655	0.406	0.195	0.836	0.448	0.633	0.881	0.508
Compound_273	COc1cc(cc(c1OC(=O)C)OC)C(=O)Cl	0.523	0.181	0.751	0.716	0.661	0.329	0.864	0.671	0.85	0.222	0.5
Compound_274	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C1CCC(=O)N1)O	0.131	0.509	0.025	0.493	0.07	0.158	0.05	0.075	0.391	0.518	0.089
Compound_275	CC(N(C(C)C)CCC(c1ccccc1)(c1ccccc1)C(=O)N)C	0.053	0.517	0.01	0.072	0.023	0.208	0.022	0.001	0.15	0.003	0.097
Compound_276	CCOC(=O)CCc1ccc(c(c1)O)O	0.865	0.311	0.73	0.708	0.735	0.065	0.725	0.941	0.215	0.948	0.743
Compound_277	CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)OCC	0.505	0.532	0.837	0.328	0.52	0.636	0.099	0.566	0.4	0.013	0.401
Compound_278	NC(=O)OC1COC2C1OCC2ON(=O)=O	0.415	0.488	0.042	0.325	0.127	0.166	0.22	0.104	0.157	0.382	0.139
Compound_279	OCCNCCN(CCO)CCN	0.004	0.033	0.006	0.163	0.025	0.003	0.0	0.611	0.016	0.015	0.252
Compound_280	COCCOCCl	0.837	0.121	0.677	0.584	0.107	0.046	0.994	0.959	0.872	0.96	0.87
Compound_281	O=N(=O)c1cccc(c1Cl)C	0.968	0.111	0.407	0.654	0.374	0.111	1.0	0.851	0.733	0.999	0.918
Compound_282	CCC(C(C)(C)C)O	0.719	0.039	0.07	0.547	0.049	0.03	0.614	0.34	0.46	0.7	0.701
Compound_283	O=c1oc2cccnc2c(=O)[nH]1	0.147	0.556	0.548	0.436	0.13	0.152	0.048	0.221	0.592	0.407	0.424
Compound_284	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C	0.08	0.212	0.07	0.301	0.148	0.428	0.017	0.191	0.312	0.005	0.121
Compound_285	OC(=O)[C@@H](Cc1ccccc1)CC(=O)O	0.447	0.085	0.129	0.156	0.105	0.026	0.717	0.011	0.511	0.002	0.014
Compound_286	CC(c1ccc(cc1)Cl)(C)C	0.889	0.177	0.67	0.658	0.418	0.413	0.952	0.119	0.77	0.991	0.106
Compound_287	CC(c1ccc(cc1)Br)(C)C	0.964	0.164	0.67	0.658	0.178	0.574	0.91	0.119	0.55	0.996	0.258
Compound_288	CCCCCCCOC(=O)Cc1ccccc1	0.522	0.075	0.278	0.694	0.06	0.042	0.988	0.849	0.542	0.995	0.729
Compound_289	OCCN1CCN(CC1)N	0.02	0.245	0.105	0.119	0.019	0.047	0.001	0.489	0.13	0.002	0.16
Compound_290	O=C1CCN(CC1)CCc1ccccc1	0.095	0.227	0.078	0.077	0.005	0.098	0.0	0.018	0.316	0.663	0.052
Compound_291	COc1ccc(cc1)CCN1CCC(=O)CC1	0.077	0.29	0.148	0.239	0.02	0.595	0.001	0.034	0.309	0.04	0.026
Compound_292	CC(OC(=O)C(Cl)(Cl)Cl)C	0.872	0.063	0.67	0.645	0.104	0.184	0.999	0.98	0.41	0.931	0.917
Compound_293	C=CCCCCCCC=O	0.971	0.154	0.272	0.601	0.298	0.348	0.999	0.984	0.199	1.0	0.905
Compound_294	O=c1nc(N)[nH]c(c1C)C	0.089	0.377	0.165	0.391	0.036	0.011	0.052	0.038	0.63	0.003	0.347
Compound_295	O=C1CCC2(C(=C1)CCC1C2=CCC2(C1CC(C2(O)C(=O)COC(=O)c1ccccc1)C)C)C	0.877	0.99	0.842	0.685	0.536	0.956	0.33	0.58	0.091	0.119	0.15
Compound_296	O=C1C=CC2(C(=C1)CCC1C2=CCC2(C1CC(C2(O)C(=O)COC(=O)c1ccccc1)C)C)C	0.891	0.99	0.791	0.743	0.536	0.956	0.33	0.569	0.138	0.119	0.15
Compound_297	COc1cc(ccc1C(=O)Cl)N(=O)=O	0.796	0.323	0.917	0.729	0.492	0.397	0.989	0.728	0.828	0.982	0.952
Compound_298	CC(c1ccncc1)(C)C	0.49	0.209	0.52	0.514	0.018	0.142	0.006	0.015	0.914	0.708	0.127
Compound_299	CCCCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.974	1.0	0.095	0.984	0.602	0.937	0.078	0.039	0.38	0.405	0.206
Compound_300	N#CCCNC(=O)CC(=O)C	0.059	0.134	0.05	0.233	0.035	0.028	0.001	0.358	0.436	0.159	0.524
Compound_301	Fc1ccc(cc1)c1ccc(cc1)Br	1.0	0.38	0.901	0.805	0.181	0.579	0.997	0.309	0.781	0.992	0.681
Compound_302	CCCCCCCCCCCCCCCCCC(=O)OCCN(C)C	0.151	0.15	0.005	0.175	0.063	0.052	0.929	0.074	0.184	0.19	0.363
Compound_303	C=CC1OCCO1	0.929	0.212	0.57	0.666	0.384	0.466	0.999	0.992	0.394	0.947	0.836
Compound_304	O=C(c1ccc(cc1)Cl)CCC(=O)O	0.598	0.147	0.496	0.268	0.521	0.435	0.993	0.088	0.379	0.02	0.037
Compound_305	Nc1ccc(cn1)N(C)C	0.249	0.28	0.718	0.494	0.028	0.141	0.005	0.393	0.418	0.231	0.058
Compound_306	N#[N+]c1cc(Cl)ccc1Cl	0.971	0.354	0.798	0.67	0.278	0.403	0.999	0.091	0.969	0.993	0.724
Compound_307	OC(=O)CN(Cc1ccccc1)CC(=O)O	0.038	0.15	0.025	0.097	0.036	0.028	0.042	0.226	0.595	0.005	0.062
Compound_308	CC(NC(=O)CN1CCNCC1)C	0.029	0.175	0.002	0.182	0.012	0.003	0.0	0.021	0.171	0.007	0.087
Compound_309	O=C(N1CCCC1)CN1CCNCC1	0.026	0.283	0.054	0.241	0.015	0.007	0.001	0.108	0.207	0.038	0.057
Compound_310	O=C(N1CCOCC1)CN1CCNCC1	0.022	0.22	0.03	0.219	0.031	0.007	0.0	0.202	0.314	0.062	0.075
Compound_311	NCc1ccc(cc1)C(C)(C)C	0.466	0.125	0.495	0.479	0.028	0.261	0.004	0.019	0.78	0.104	0.033
Compound_312	C=COC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2	0.405	0.473	0.728	0.253	0.274	0.619	0.215	0.672	0.226	0.402	0.562
Compound_313	CC=CC(=O)C1CC(CC=C1C)C(C)C	0.944	0.291	0.507	0.512	0.235	0.047	0.132	0.907	0.69	0.999	0.922
Compound_314	CCCCCOc1ccc(cc1)N	0.83	0.317	0.874	0.659	0.533	0.898	0.671	0.974	0.714	0.845	0.826
Compound_315	CCCCCCOc1ccc(cc1)N	0.905	0.355	0.874	0.659	0.533	0.898	0.671	0.974	0.834	0.977	0.896
Compound_316	O=C(C12CC3CC(C2)CC(C1)C3)NCCc1ccc(c(c1)O)O	0.171	0.532	0.036	0.256	0.562	0.584	0.045	0.496	0.387	0.003	0.085
Compound_317	CC(=O)c1ccc(cc1)N1CCOCC1	0.752	0.427	0.8	0.538	0.127	0.63	0.133	0.875	0.505	0.139	0.242
Compound_318	O=C=Nc1c(Cl)cccc1Cl	0.898	0.533	0.891	0.698	0.256	0.234	0.998	0.974	0.526	0.981	0.857
Compound_319	CCOC(=O)Cc1cccnc1	0.097	0.227	0.493	0.579	0.013	0.055	0.027	0.029	0.268	0.147	0.575
Compound_320	O=c1[nH]c(=O)c(c([nH]1)C(=O)O)C	0.135	0.316	0.01	0.167	0.144	0.009	0.098	0.044	0.453	0.063	0.437
Compound_321	On1nnc2c1nccc2	0.406	0.291	0.596	0.499	0.174	0.531	0.067	0.198	0.899	0.76	0.625
Compound_322	COC(=O)c1cc(ccc1OC)C(=O)C	0.597	0.18	0.906	0.579	0.011	0.125	0.406	0.015	0.79	0.103	0.387
Compound_323	COC(=O)Cc1cccnc1	0.085	0.295	0.427	0.523	0.009	0.04	0.012	0.019	0.518	0.011	0.13
Compound_324	OCC1OCC(C1O)O	0.614	0.339	0.036	0.439	0.067	0.215	0.027	0.529	0.17	0.715	0.044
Compound_325	CCOC(=O)CN1CCNCC1	0.018	0.189	0.014	0.31	0.044	-0.0	0.0	0.057	0.163	0.049	0.082
Compound_326	NCC1(O)CCCCC1	0.041	0.141	0.011	0.358	0.011	0.032	0.002	0.008	0.25	0.004	0.056
Compound_327	Cc1ccc(c(c1)[S-])C	0.798	0.289	0.882	0.567	0.136	0.464	0.997	0.172	0.815	0.995	0.779
Compound_328	S=C1NCCN1c1ncc(s1)N(=O)=O	0.058	0.277	0.473	0.349	0.221	0.517	0.002	0.528	0.802	0.113	0.417
Compound_329	NC(=O)c1ccccc1Br	0.848	0.262	0.162	0.331	0.114	0.695	0.944	0.006	0.537	0.692	0.197
Compound_330	Nc1cccc2c1c(=O)c1c(s2)cccc1	0.537	0.722	0.998	0.696	0.49	0.699	0.998	0.993	0.712	0.963	0.928
Compound_331	CCOC(=O)c1c[nH]c2c(c1=O)ccc(c2)c1ccncc1	0.548	0.758	0.996	0.623	0.293	0.349	0.96	0.7	0.453	0.002	0.939
Compound_332	Nc1cccc(c1)c1ccncc1	0.591	0.856	0.843	0.853	0.033	0.264	0.011	0.691	0.861	0.877	0.726
Compound_333	CCOC(=O)C(=CNc1cccc(c1)c1ccncc1)C(=O)OCC	0.522	0.74	0.874	0.702	0.175	0.436	0.071	0.975	0.498	0.106	0.967
Compound_334	CCOC(=O)c1cn(CC)c2c(c1=O)ccc(c2)c1ccncc1	0.444	0.815	0.998	0.75	0.283	0.34	0.799	0.703	0.27	0.007	0.813
Compound_335	CCOC(=O)c1c[nH]c2c(c1=O)ccc(c2)c1cc(C)nc(c1)C	0.563	0.814	0.998	0.646	0.738	0.626	0.692	0.836	0.443	0.023	0.965
Compound_336	CCn1cc(C(=O)O)c(=O)c2c1cc(cc2)c1cc(C)nc(c1)C	0.317	0.766	0.348	0.495	0.818	0.812	0.017	0.669	0.397	0.051	0.634
Compound_337	Nc1cccc(c1)c1cc(C)nc(c1)C	0.505	0.785	0.937	0.78	0.186	0.488	0.241	0.972	0.665	0.442	0.626
Compound_338	CCOC(=O)C(=CNc1cccc(c1)c1cc(C)nc(c1)C)C(=O)OCC	0.505	0.763	0.924	0.724	0.458	0.705	0.033	0.994	0.474	0.381	0.982
Compound_339	Cc1nc(C)cc(c1)c1cccc(c1)N(=O)=O	0.787	0.634	0.961	0.793	0.441	0.652	0.449	0.969	0.584	0.818	0.878
Compound_340	CCOC(=O)c1cn(CC)c2c(c1=O)ccc(c2)c1cc(C)nc(c1)C	0.493	0.826	1.0	0.769	0.649	0.554	0.489	0.733	0.333	0.085	0.868
Compound_341	CC(OC(=O)C(F)(F)F)C	0.851	0.062	0.67	0.645	0.199	0.02	0.995	0.98	0.457	0.913	0.872
Compound_342	NCCCCCCNCC	0.065	0.039	0.019	0.424	0.016	0.023	0.001	0.049	0.267	0.897	0.191
Compound_343	ClCCCN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C	0.242	0.542	0.796	0.58	0.717	0.186	0.426	0.447	0.31	0.104	0.32
Compound_344	ClCCCN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)C	0.299	0.577	0.863	0.645	0.756	0.272	0.445	0.511	0.302	0.198	0.215
Compound_345	Nc1nncs1	0.305	0.344	0.903	0.526	0.164	0.206	0.043	0.029	0.76	0.336	0.172
Compound_346	CCOC(=O)Cc1cccc(c1)C	0.348	0.114	0.694	0.649	0.044	0.043	0.993	0.476	0.426	0.844	0.633
Compound_347	C1CCc2c(C1)nc1c(n2)CCCC1	0.434	0.521	0.456	0.465	0.5	0.448	0.48	0.791	0.875	0.569	0.84
Compound_348	OC1(CCCCCC1)Cc1ccccc1	0.383	0.198	0.106	0.54	0.2	0.143	0.907	0.635	0.342	0.775	0.146
Compound_349	C=CC(=O)OCCOP(=O)(OCCOC(=O)C=C)O	0.972	0.148	0.103	0.535	0.83	0.534	0.999	0.915	0.78	0.83	0.399
Compound_350	CCCCCCCCN1C(=O)NC2(C1=O)CC(C)(C)N(C(C2)(C)C)Cc1ccccc1	0.391	0.655	0.466	0.251	0.027	0.338	0.033	0.161	0.478	0.957	0.147
Compound_351	CCOC(=O)CCCCCCC1=CCCC1=O	0.981	0.472	0.839	0.732	0.397	0.054	0.99	0.947	0.078	0.999	0.938
Compound_352	COc1cccc(c1)C(=O)C(=O)c1cccc(c1)OC	0.375	0.684	0.814	0.674	0.544	0.763	0.993	0.051	0.124	0.095	0.889
Compound_353	CCCCN(C(=O)CBr)CCCC	0.344	0.131	0.314	0.685	0.425	0.182	0.011	0.995	0.582	0.988	0.733
Compound_354	ClCc1cnc(c(n1)C#N)N	0.331	0.41	0.636	0.574	0.528	0.224	0.002	0.721	0.988	0.284	0.473
Compound_355	CCOc1cc(ccc1O)N(=O)=O	0.81	0.292	0.741	0.671	0.824	0.42	0.942	0.757	0.479	0.932	0.917
Compound_356	CCOC(=O)C(=COC)C(=O)OCC	0.976	0.118	0.722	0.643	0.447	0.259	0.974	0.552	0.679	0.991	0.984
Compound_357	COC(=O)c1cccnc1Cl	0.238	0.349	0.847	0.526	0.022	0.058	0.146	0.013	0.744	0.431	0.235
Compound_358	CCCCNCCNCCCC	0.013	0.069	0.034	0.364	0.017	0.006	0.0	0.05	0.315	0.805	0.156
Compound_359	O=c1oc(nc2c1cccc2)c1ccccc1NS(=O)(=O)C	0.395	0.742	0.958	0.729	0.516	0.685	0.979	0.587	0.457	0.208	0.544
Compound_360	O=Cc1ccc(cc1)CC(C)C	0.775	0.102	0.152	0.53	0.04	0.47	0.986	0.292	0.773	0.934	0.283
Compound_361	ClCN(c1c(CC)cccc1CC)C(=O)CCl	0.759	0.553	0.812	0.717	0.905	0.111	0.994	0.992	0.645	0.971	0.814
Compound_362	ClCC(=O)Nc1ccc(cc1C(=O)c1ccccc1)Cl	0.765	0.412	0.967	0.685	0.928	0.777	0.998	0.992	0.623	0.885	0.889
Compound_363	Nc1nc2c(s1)ccc1c2cccc1	0.923	0.816	0.98	0.704	0.472	0.874	0.976	0.845	0.712	0.957	0.241
Compound_364	O=C(c1ccco1)N1CC[NH2+]CC1	0.009	0.314	0.486	0.376	0.003	0.184	0.002	0.536	0.303	0.008	0.038
Compound_365	NNc1cc(OC(C)C)c(cc1Cl)Cl	0.513	0.324	0.786	0.642	0.441	0.693	0.958	0.747	0.596	0.719	0.419
Compound_366	Oc1ccc(c(c1Cl)Cl)C(=O)c1cccs1	0.675	0.649	0.723	0.637	0.841	0.83	0.955	0.969	0.272	0.97	0.775
Compound_367	CNS(=O)(=O)c1ccccc1Oc1ccccc1	0.161	0.369	0.131	0.277	0.301	0.251	0.191	0.301	0.191	0.322	0.3
Compound_368	Nc1ccc(cc1)OCCOS(=O)(=O)O	0.414	0.431	0.445	0.353	0.6	0.739	0.879	0.335	0.288	0.005	0.651
Compound_369	COC(=O)c1c(Cl)ccc(c1N(=O)=O)Cl	0.898	0.372	0.594	0.582	0.644	0.365	0.956	0.587	0.511	0.993	0.813
Compound_370	COC(=O)C(CCCN)N	0.021	0.067	0.017	0.244	0.008	0.001	0.001	0.01	0.125	0.0	0.042
Compound_371	O=C(C(=O)NC(=O)C)NC(=O)C	0.077	0.132	0.124	0.27	0.026	0.005	0.011	0.025	0.248	0.755	0.438
Compound_372	NC(=N)n1cccn1	0.368	0.276	0.525	0.457	0.18	0.418	0.005	0.253	0.909	0.136	0.312
Compound_373	OC(=O)C(c1ccc(cc1)O)c1ccc(cc1)O	0.179	0.716	0.1	0.304	0.89	0.844	0.997	0.061	0.152	0.437	0.516
Compound_374	CCOC(=O)C(=O)c1ccc(c(c1)OC)OC	0.309	0.182	0.874	0.645	0.194	0.165	0.984	0.131	0.3	0.417	0.647
Compound_375	N#CCCP(CCC#N)CCC#N	0.768	0.284	0.159	0.495	0.883	0.457	0.962	0.871	0.743	0.984	0.96
Compound_376	O=C=Nc1cccc(c1)S(=O)(=O)F	0.583	0.327	0.916	0.751	0.17	0.516	0.957	0.58	0.573	0.776	0.542
Compound_377	COc1ccc(cc1)C(=O)CC(=O)C	0.86	0.142	0.597	0.66	0.255	0.956	0.972	0.097	0.519	0.016	0.252
Compound_378	OC(=O)c1cccc(c1)S(=O)(=O)Cl	0.345	0.283	0.183	0.41	0.052	0.398	0.417	0.944	0.383	0.654	0.467
Compound_379	ClC(=O)COc1cccc(c1)N(=O)=O	0.887	0.436	0.863	0.754	0.319	0.437	0.994	0.941	0.425	0.948	0.9
Compound_380	OC(C(C)(C)C)C(=O)O	0.343	0.103	0.026	0.16	0.039	0.021	0.884	0.226	0.165	0.101	0.426
Compound_381	Oc1cccnc1I	0.315	0.199	0.753	0.574	0.152	0.475	0.028	0.836	0.617	0.932	0.692
Compound_382	OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.091	0.378	0.086	0.125	0.114	0.124	0.035	0.012	0.255	0.009	0.063
Compound_383	CCOC(=O)c1n[nH]c(c1)C	0.343	0.344	0.88	0.482	0.571	0.608	0.479	0.02	0.511	0.028	0.831
Compound_384	Cc1ccc(cc1)Nc1ccc2c3c1n(C)c(=O)cc3c1c(c2=O)cccc1	0.584	0.77	0.968	0.804	0.808	0.809	0.996	0.981	0.644	0.251	0.337
Compound_385	Cc1cc(C)c(c(c1)C)I	0.826	0.161	0.616	0.605	0.091	0.125	0.978	0.424	0.584	0.998	0.194
Compound_386	CNc1ccc(c2c1C(=O)c1c(C2=O)c(N)ccc1O)NC	0.654	0.794	0.991	0.747	0.681	0.479	0.734	0.984	0.737	0.434	0.979
Compound_387	CC(=O)Nc1cc(ccc1Cl)N(=O)=O	0.752	0.373	0.634	0.559	0.294	0.318	0.996	0.657	0.552	0.995	0.2
Compound_388	COC(=O)c1ccc(cc1)F	0.908	0.166	0.678	0.592	0.032	0.038	0.991	0.011	0.739	0.759	0.071
Compound_389	OC(=O)CCSCC(C(=O)O)N	0.024	0.05	0.011	0.146	0.205	0.011	0.001	0.002	0.09	0.004	0.128
Compound_390	O=C1CCCc2c1cc(cc2)N(=O)=O	0.928	0.546	0.706	0.543	0.437	0.429	0.995	0.945	0.604	0.965	0.892
Compound_391	C1CCC(=CC1)c1cccc2c1cccc2	0.931	0.579	0.737	0.623	0.405	0.647	0.989	0.954	0.956	0.997	0.956
Compound_392	OCC(C=O)CO	0.532	0.12	0.053	0.461	0.071	0.34	0.428	0.113	0.333	0.095	0.488
Compound_393	O=C(c1cc(O)c(c(c1)O)Br)Nc1ccccc1N(C)C	0.879	0.712	0.97	0.699	0.546	0.655	0.26	0.96	0.598	0.909	0.443
Compound_394	O=N(=O)c1cc(C)c(cc1Cl)Br	0.986	0.108	0.414	0.709	0.308	0.652	1.0	0.811	0.638	1.0	0.872
Compound_395	COC(=O)CCN1CCN(CC1)CCC(=O)OC	0.032	0.341	0.041	0.102	0.023	0.007	0.002	0.864	0.31	0.036	0.349
Compound_396	CCCCCCOC(=O)COc1ccc(cc1C)Cl	0.214	0.253	0.872	0.786	0.087	0.105	0.131	0.982	0.569	0.999	0.616
Compound_397	CCOC(=O)[C@@H](Oc1ccc(cc1C)Cl)C	0.06	0.188	0.925	0.688	0.059	0.059	0.091	0.759	0.26	0.938	0.284
Compound_398	C[C@@H](CCOC(=O)[C@H](Oc1ccc(cc1C)Cl)C)O	0.184	0.328	0.75	0.717	0.056	0.063	0.038	0.24	0.222	0.376	0.106
Compound_399	CCCCCCOC(=O)[C@@H](Oc1ccc(cc1C)Cl)C	0.222	0.334	0.871	0.759	0.093	0.095	0.133	0.932	0.567	0.995	0.63
Compound_400	O=C=Nc1ccc(cc1Cl)C	0.662	0.5	0.956	0.731	0.457	0.39	1.0	0.83	0.93	0.972	0.668
Compound_401	Clc1ccc(cc1)n1nc(cc1N)C	0.23	0.612	0.614	0.446	0.45	0.698	0.87	0.48	0.824	0.027	0.09
Compound_402	CCCCCCCCCCCCCCCCCC(=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_403	O=N(=O)c1cc(ccc1Nc1c(cccc1N(=O)=O)N(=O)=O)N(=O)=O	0.972	0.63	0.935	0.571	0.804	0.317	0.848	0.992	0.773	0.998	0.961
Compound_404	O=N(=O)c1cc(cc(c1Nc1c(cccc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.974	0.63	0.935	0.565	0.825	0.313	0.908	0.978	0.81	0.998	0.961
Compound_405	Cc1ccc(cc1)S(=O)(=O)OCCc1cccs1	0.473	0.576	0.706	0.527	0.543	0.47	0.988	0.759	0.386	0.474	0.219
Compound_406	S=C(NC(C)(C)C)NC(C)(C)C	0.157	0.075	0.136	0.448	0.019	0.118	0.109	0.364	0.321	0.946	0.64
Compound_407	ClC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.101	0.368	0.07	0.414	0.207	0.434	0.003	0.862	0.511	0.002	0.307
Compound_408	BrCCc1ccc(cc1)C(=O)C	0.805	0.135	0.638	0.682	0.184	0.784	0.946	0.944	0.527	0.992	0.774
Compound_409	Clc1cccc2c1nc(s2)Sc1ccccc1	0.826	0.525	0.969	0.682	0.698	0.662	0.998	0.993	0.751	0.992	0.582
Compound_410	[O-]C(=O)Cc1c[nH]c2c1cc(Br)cc2	0.268	0.353	0.93	0.407	0.635	0.652	0.1	0.548	0.629	0.203	0.404
Compound_411	CCOCC(COCC)O	0.728	0.12	0.171	0.462	0.075	0.09	0.522	0.006	0.187	0.802	0.583
Compound_412	OC(=O)[C@H]1NCC=C1	0.038	0.258	0.02	0.246	0.084	0.001	0.002	0.087	0.09	0.006	0.358
Compound_413	O=N(=O)c1ccc(cc1)OP(=O)(Oc1ccc(cc1)N(=O)=O)[O-]	0.992	0.814	0.95	0.737	0.959	0.224	0.999	0.988	0.194	0.416	0.822
Compound_414	Cc1ccc(cc1)C(=O)c1ccc(cc1O)O	0.945	0.79	0.966	0.823	0.894	0.99	0.934	0.805	0.523	0.793	0.539
Compound_415	S=C=Nc1ccc(cc1)N=C=S	0.897	0.44	0.888	0.617	0.239	0.94	1.0	0.97	0.906	0.999	0.965
Compound_416	O=C(c1ccccc1)Nc1cccc(c1C)Cl	0.905	0.667	0.965	0.72	0.661	0.797	0.999	0.945	0.839	0.993	0.895
Compound_417	COC1CCNCC1	0.013	0.198	0.02	0.273	0.002	0.009	0.002	0.036	0.201	0.009	0.029
Compound_418	O=Cc1ccc(cc1)C1CCCC1	0.849	0.274	0.093	0.474	0.066	0.626	0.972	0.448	0.794	0.897	0.538
Compound_419	SC[C@@H](C(=O)O)N=C(N)N	0.007	0.177	0.264	0.249	0.097	0.062	0.001	0.216	0.101	0.0	0.098
Compound_420	CC1C(=C(C(=C1C)C)C)C	0.934	0.369	0.268	0.481	0.193	0.02	0.885	0.849	0.902	0.998	0.938
Compound_421	CC(C(=O)CCc1ccccc1)C	0.868	0.119	0.26	0.504	0.036	0.048	0.825	0.15	0.149	0.618	0.401
Compound_422	O=C=Nc1ccc(cc1)C#N	0.877	0.492	0.81	0.643	0.728	0.276	0.997	0.745	0.919	0.935	0.951
Compound_423	COc1ccc2c(c1)c(=O)c1c(s2)cccc1	0.824	0.814	0.97	0.716	0.574	0.814	0.929	0.773	0.797	0.961	0.879
Compound_424	NCCCCCCO	0.038	0.073	0.024	0.324	0.005	0.06	0.001	0.01	0.067	0.035	0.275
Compound_425	Brc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)Cl	0.505	0.451	0.995	0.724	0.673	0.653	0.888	0.887	0.439	0.857	0.572
Compound_426	C=CCCC(=C)C	0.869	0.13	0.76	0.607	0.114	0.003	0.977	0.994	0.327	0.997	0.932
Compound_427	CCOCC(C(=O)OCC)C(=O)OCC	0.808	0.007	0.3	0.599	0.144	0.059	0.959	0.137	0.353	0.918	0.926
Compound_428	Cc1c(C)ccc2c1Cc1ccccc1O2	0.484	0.653	0.808	0.572	0.483	0.672	0.246	0.652	0.802	0.952	0.944
Compound_429	OC(=O)c1ccc(cc1)S(=O)(=O)C	0.386	0.278	0.118	0.221	0.258	0.176	0.36	0.205	0.367	0.314	0.088
Compound_430	ClC(=O)c1cccc(c1)S(=O)(=O)Cl	0.784	0.371	0.895	0.689	0.074	0.352	0.988	0.85	0.594	0.983	0.491
Compound_431	CCc1ccccc1c1ccccc1	0.867	0.485	0.909	0.775	0.143	0.06	0.964	0.89	0.9	0.984	0.762
Compound_432	N#Cc1cc(Br)ccc1O	0.98	0.156	0.903	0.712	0.628	0.628	0.947	0.918	0.561	0.959	0.972
Compound_433	Cc1ccc2c(c1)[nH]c(=O)cc2	0.559	0.713	0.696	0.438	0.448	0.368	0.822	0.303	0.825	0.312	0.573
Compound_434	CN(CCNCCN(C)C)C	0.044	0.194	0.0	0.191	0.014	0.002	0.0	0.304	0.187	0.014	0.233
Compound_435	NCCCc1cnc[nH]1	0.122	0.246	0.079	0.271	0.199	0.805	0.0	0.083	0.376	0.005	0.233
Compound_436	ClC(CN(C)C)CN(C)C	0.355	0.284	0.008	0.235	0.176	0.054	0.274	0.971	0.395	0.553	0.553
Compound_437	CCCCCCCCCCCCCCCCCC(=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_438	CCCCCC/C=C/C(OCC)OCC	0.975	0.069	0.466	0.613	0.371	0.415	0.998	0.982	0.798	1.0	0.929
Compound_439	Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl	0.671	0.574	0.458	0.378	0.4	0.834	0.943	0.393	0.415	0.066	0.395
Compound_440	OCCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.342	0.153	0.347	0.763	0.468	0.147	0.905	0.883	0.433	0.976	0.163
Compound_441	CC(CC(CCC=C(C)C)C)O	0.927	0.088	0.097	0.59	0.099	0.019	0.366	0.916	0.167	0.851	0.841
Compound_442	Oc1ccc2c(c1)ccc(c2)Cl	0.958	0.784	0.904	0.544	0.919	0.623	0.987	0.603	0.779	0.995	0.997
Compound_443	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)O	0.476	0.705	0.141	0.62	0.992	0.973	0.701	0.043	0.477	0.088	0.917
Compound_444	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)Cl	0.794	0.668	0.808	0.79	0.98	0.993	0.396	0.065	0.641	0.713	0.988
Compound_445	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O	0.596	0.531	0.006	0.341	0.704	0.549	0.122	0.127	0.382	0.704	0.877
Compound_446	CCCCCCCCS(=O)(=O)F	0.918	0.208	0.286	0.685	0.127	0.1	0.996	0.999	0.452	1.0	0.576
Compound_447	CC(=C)CCCCCC1(C)OCCO1	0.97	0.417	0.534	0.491	0.263	0.109	0.994	0.942	0.386	0.996	0.929
Compound_448	CC(=O)OC(C(=O)Cl)(C)C	0.833	0.068	0.058	0.693	0.01	0.093	0.953	0.999	0.553	0.525	0.907
Compound_449	COC(=O)C(C(=O)OC)CC=C	0.741	0.034	0.255	0.667	0.303	0.018	0.932	0.996	0.188	0.962	0.854
Compound_450	CCCC1CCC(=O)CC1	0.98	0.105	0.263	0.516	0.051	0.024	0.969	0.104	0.599	1.0	0.638
Compound_451	CC(=O)Nc1ccc(cc1N(=O)=O)C(C)(C)C	0.889	0.443	0.787	0.474	0.623	0.112	0.395	0.841	0.866	0.209	0.457
Compound_452	C=CCOc1ccc(cc1)C=O	0.816	0.326	0.756	0.762	0.276	0.891	0.91	0.978	0.328	0.923	0.5
Compound_453	CCOC(=O)C(ON1C(=O)c2c(C1=O)cccc2)(C)C	0.451	0.575	0.239	0.591	0.076	0.648	0.876	0.696	0.228	0.302	0.804
Compound_454	Nc1cc(Cl)c(c(c1O)Cl)C	0.601	0.572	0.88	0.551	0.541	0.339	0.993	0.975	0.865	0.778	0.965
Compound_455	COC(=O)c1cc(Br)ccc1O	0.824	0.175	0.477	0.619	0.584	0.607	0.095	0.089	0.427	0.584	0.557
Compound_456	COC(=O)c1cc(Cl)ccc1O	0.626	0.178	0.477	0.619	0.342	0.139	0.041	0.089	0.66	0.64	0.245
Compound_457	Cc1cc(C)c2c(c1)nc(o2)c1ccc(cc1)/C=C/c1ccc(cc1)c1ccccc1	0.375	0.653	0.995	0.832	0.763	0.657	0.972	0.913	0.784	0.886	0.913
Compound_458	O=C(c1ccccc1)/C=C/C(=O)c1ccccc1	0.823	0.718	0.925	0.675	0.246	0.901	0.992	0.942	0.963	0.982	0.99
Compound_459	CC/C=C/CCCCC(=O)OC	0.864	0.009	0.397	0.598	0.221	0.01	0.992	0.981	0.278	0.999	0.94
Compound_460	BrCC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)CBr	0.97	0.53	0.862	0.859	0.808	0.777	0.988	0.968	0.499	0.896	0.983
Compound_461	O=C(C(F)(F)F)OCC(F)(F)F	0.889	0.033	0.711	0.659	0.277	0.066	0.892	0.938	0.378	0.936	0.971
Compound_462	O=C1N(C2CCCCC2)C(=O)c2c1c(Cl)c(cc2)S(=O)(=O)N	0.311	0.478	0.009	0.209	0.57	0.648	0.354	0.009	0.395	0.385	0.229
Compound_463	O=N(=O)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	0.976	0.308	0.758	0.585	0.423	0.341	0.908	0.946	0.815	0.869	0.935
Compound_464	C=CC(=O)OCC(F)(F)F	0.986	0.054	0.57	0.761	0.854	0.408	1.0	0.996	0.361	0.995	0.956
Compound_465	CCOC(=O)C(=O)c1cccs1	0.337	0.323	0.574	0.512	0.13	0.681	0.999	0.696	0.346	0.491	0.675
Compound_466	[O-]C(=O)C(=O)c1cccs1	0.278	0.407	0.204	0.328	0.102	0.538	0.974	0.978	0.352	0.349	0.727
Compound_467	OCCC(=C)CCO	0.725	0.31	0.073	0.504	0.079	0.012	0.914	0.811	0.178	0.487	0.92
Compound_468	Cc1n[nH]nn1	0.651	0.263	0.596	0.425	0.079	0.149	0.008	0.241	0.933	0.222	0.5
Compound_469	Nc1ccc(cc1)Oc1ccc(c(c1)C(=O)N)N	0.564	0.75	0.301	0.406	0.589	0.91	0.826	0.005	0.848	0.433	0.837
Compound_470	N#CCc1ccc(cc1)CC(C)C	0.781	0.142	0.395	0.564	0.31	0.09	0.901	0.684	0.819	0.561	0.552
Compound_471	COCC(=O)c1ccccc1	0.719	0.174	0.785	0.511	0.006	0.274	0.993	0.293	0.524	0.447	0.401
Compound_472	OC1(CCNCC1)c1ccccc1	0.005	0.297	0.027	0.283	0.007	0.021	0.0	0.029	0.177	0.005	0.058
Compound_473	NNC(=O)CCCCCCCCCCC(=O)NN	0.182	0.08	0.65	0.424	0.097	0.29	0.583	0.188	0.426	0.119	0.478
Compound_474	OCCSC(C)C	0.419	0.155	0.101	0.486	0.112	0.048	0.963	0.714	0.251	0.161	0.63
Compound_475	CCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.953	0.493	0.423	0.715	0.766	0.191	0.988	0.814	0.681	0.947	0.929
Compound_476	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.071	0.044	1.0	0.93	0.288	0.994	0.862
Compound_477	OC(=O)C(c1ccc(cc1)C(=O)c1cccs1)C	0.053	0.756	0.009	0.189	0.273	0.654	0.83	0.014	0.357	0.023	0.064
Compound_478	NNC(=O)CCOc1cccc(c1)C(=O)NN	0.08	0.423	0.836	0.446	0.165	0.765	0.36	0.139	0.405	0.002	0.162
Compound_479	NC(C(C)C)C(C)C	0.188	0.022	0.17	0.376	0.012	0.009	0.001	0.008	0.682	0.946	0.357
Compound_480	COc1ccc(cc1)N=N/C=C\1/N(C)c2c(C1(C)C)cccc2	0.62	0.66	0.23	0.595	0.717	0.953	0.57	0.239	0.853	0.904	0.686
Compound_481	Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl	0.987	0.663	0.807	0.749	0.487	0.687	0.699	0.813	0.885	0.986	0.998
Compound_482	N#N=NCc1ccccc1CC(=O)O	0.024	0.352	0.007	0.277	0.019	0.076	0.404	0.013	0.25	0.01	0.111
Compound_483	NCc1ccccc1CC(=O)O	0.009	0.203	0.045	0.199	0.007	0.026	0.007	0.002	0.116	0.001	0.029
Compound_484	O=N(=O)c1cc(ccc1N)c1ccccc1	0.996	0.574	0.991	0.805	0.755	0.114	0.995	0.985	0.821	0.993	0.912
Compound_485	CCCCc1c(N)nc(nc1N)N	0.317	0.411	0.326	0.487	0.07	0.382	0.004	0.132	0.93	0.109	0.187
Compound_486	OCc1ccc(c(c1)N(=O)=O)C	0.642	0.168	0.666	0.584	0.235	0.291	0.963	0.597	0.533	0.111	0.791
Compound_487	CCn1c(C)cc2c1cccc2	0.521	0.582	0.984	0.613	0.304	0.611	0.72	0.889	0.796	0.915	0.595
Compound_488	CCOC(=O)[CH-]C(=O)C(=O)OCC	0.727	0.085	0.587	0.618	0.063	0.182	0.997	0.734	0.413	0.7	0.956
Compound_489	ClCCCC(=O)c1ccc(cc1)Cl	0.932	0.101	0.556	0.691	0.569	0.854	0.989	0.985	0.273	0.972	0.773
Compound_490	ClCCCC(=O)c1ccc(cc1)OC	0.89	0.169	0.562	0.76	0.612	0.961	0.948	0.357	0.184	0.462	0.718
Compound_491	CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C	0.924	0.303	0.02	0.117	0.086	0.854	0.992	0.194	0.964	0.495	0.461
Compound_492	CSCC[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)N	0.005	0.077	0.004	0.218	0.161	0.007	0.0	0.018	0.188	0.033	0.058
Compound_493	NNc1cccc(c1)Br	0.879	0.348	0.867	0.651	0.382	0.652	0.99	0.716	0.819	0.767	0.29
Compound_494	CNC(=O)Oc1ccc2c(c1)cccc2	0.483	0.8	0.849	0.431	0.355	0.341	0.44	0.994	0.613	0.474	0.263
Compound_495	CC1(C)COP(=O)(OC1)Cl	0.78	0.419	0.431	0.689	0.047	0.032	0.976	0.995	0.72	0.562	0.46
Compound_496	CC1(C)CO[P+](=O)OC1	0.823	0.298	0.431	0.566	0.034	0.029	0.928	0.447	0.701	0.528	0.409
Compound_497	CC(=O)NC1CC(C)(C)NC(C1)(C)C	0.085	0.35	0.025	0.35	0.001	0.053	0.0	0.005	0.376	0.589	0.101
Compound_498	CC(c1nnc(s1)C(C)C)C	0.765	0.44	0.629	0.516	0.165	0.164	0.963	0.733	0.379	0.827	0.584
Compound_499	CCc1nnc(s1)CC	0.771	0.47	0.694	0.482	0.13	0.147	0.966	0.79	0.398	0.479	0.603
Compound_500	COC(=O)c1ccc(cc1O)NC(=O)C	0.319	0.465	0.621	0.503	0.406	0.059	0.579	0.03	0.447	0.048	0.106
Compound_501	COC(=O)c1ccc(cc1OC)NC(=O)C	0.158	0.439	0.942	0.548	0.184	0.075	0.744	0.005	0.628	0.147	0.105
Compound_502	COC(=O)c1cc(Br)c(cc1OC)NC(=O)C	0.355	0.485	0.903	0.507	0.131	0.629	0.786	0.011	0.436	0.682	0.187
Compound_503	COC(=O)c1cc(N(=O)=O)c(cc1OC)NC(=O)C	0.411	0.411	0.828	0.487	0.586	0.292	0.247	0.213	0.45	0.773	0.486
Compound_504	CC(=O)CSCc1ccc(cc1)Cl	0.779	0.163	0.752	0.641	0.5	0.281	0.97	0.186	0.458	0.99	0.653
Compound_505	Clc1ccc2c(c1)nccc2C	0.716	0.547	0.89	0.569	0.409	0.12	0.319	0.752	0.978	0.929	0.754
Compound_506	Cc1ccc2c(c1)nccc2C	0.635	0.588	0.942	0.551	0.086	0.09	0.101	0.709	0.967	0.788	0.901
Compound_507	CN(CCCNC(=O)c1ccccc1)C	0.153	0.227	0.002	0.103	-0.001	0.181	0.001	0.002	0.535	0.002	0.011
Compound_508	CCCCCCCCCCCCCCNC(=O)C=C	0.361	0.06	0.076	0.469	0.144	0.499	0.697	0.96	0.818	0.963	0.434
Compound_509	N#Cc1[nH]c(nc1C#N)N	0.651	0.302	0.402	0.482	0.5	0.721	0.006	0.383	0.822	0.651	0.533
Compound_510	Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.561	0.353	0.961	0.418	0.666	0.622	0.874	0.549	0.361	0.052	0.42
Compound_511	C1CCN(CC1)c1ccccc1	0.69	0.331	0.299	0.487	0.12	0.267	0.401	0.977	0.483	0.226	0.076
Compound_512	C1CCN(C1)c1ccccc1	0.804	0.326	0.299	0.481	0.156	0.21	0.785	0.965	0.391	0.331	0.15
Compound_513	O=C1CCC=CC1	0.898	0.206	0.32	0.591	0.129	0.037	0.942	0.698	0.769	1.0	0.661
Compound_514	Clc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.713	0.158	0.476	0.649	0.354	0.54	0.301	0.933	0.88	0.987	0.764
Compound_515	OC[C@@H]1CC[C@@H](O1)n1cnc2c1ncnc2N	0.764	0.667	0.09	0.307	0.103	0.209	0.006	0.693	0.368	0.045	0.506
Compound_516	CCCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.939	0.254	0.329	0.574	0.847	0.847	0.973	0.996	0.825	0.983	0.907
Compound_517	CC(c1cc(N(=O)=O)c(c(c1)N(=O)=O)O)C	0.866	0.113	0.572	0.569	0.838	0.832	0.984	0.973	0.742	0.976	0.912
Compound_518	O=N(=O)c1cc(cc(c1O)N(=O)=O)C(C)(C)C	0.907	0.159	0.646	0.604	0.863	0.857	0.844	0.969	0.777	0.678	0.929
Compound_519	CC(=O)OCC1OC=CC(C1OC(=O)C)OC(=O)C	0.831	0.367	0.551	0.709	0.66	0.342	0.989	0.958	0.876	0.323	0.761
Compound_520	CCCCCCc1cc(cc(c1O)N(=O)=O)N(=O)=O	0.747	0.254	0.49	0.566	0.898	0.89	0.976	0.987	0.923	0.966	0.86
Compound_521	NNC(=O)c1cnns1	0.217	0.37	0.896	0.344	0.328	0.485	0.011	0.046	0.855	0.152	0.369
Compound_522	Nc1cnns1	0.367	0.365	0.899	0.423	0.221	0.439	0.021	0.061	0.95	0.851	0.429
Compound_523	BrCC(=O)c1cccc(c1)Cl	0.904	0.1	0.835	0.731	0.775	0.695	0.998	0.992	0.482	0.994	0.849
Compound_524	BrCCCCCCCCCCBr	0.989	0.055	0.313	0.647	0.317	0.105	0.995	0.966	0.791	1.0	0.952
Compound_525	COc1cc(ccc1NC(=O)CC(=O)C)c1ccc(c(c1)OC)NC(=O)CC(=O)C	0.393	0.73	0.926	0.681	0.362	0.499	0.917	0.759	0.448	0.578	0.434
Compound_526	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC	0.411	0.771	0.96	0.626	0.605	0.743	0.3	0.936	0.617	0.895	0.797
Compound_527	Oc1c(cc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)N)c1ccc(cc1)OC(=O)c1ccccc1	0.705	0.831	0.903	0.82	0.976	0.928	0.857	0.961	0.511	0.242	0.915
Compound_528	CN(c1ccccc1)C(=S)N	0.72	0.207	0.438	0.484	0.078	0.681	0.582	0.052	0.685	0.972	0.158
Compound_529	CCOCC(=O)CC(=O)OCC	0.639	0.037	0.346	0.652	0.054	0.177	0.998	0.415	0.398	0.987	0.919
Compound_530	COCC(=O)CC(=O)OC	0.649	0.018	0.258	0.531	0.029	0.096	0.995	0.892	0.489	0.075	0.788
Compound_531	CCOC(=O)CC(=O)COc1ccccc1	0.395	0.232	0.724	0.756	0.126	0.054	0.936	0.911	0.443	0.82	0.577
Compound_532	O=C(c1ccc(cc1)Sc1ccccc1)CC(=S)S	0.559	0.488	0.142	0.301	0.57	0.816	0.984	0.031	0.583	0.987	0.813
Compound_533	S=C1CC(=Nc2c(N1)cccc2)c1ccc(cc1)Sc1ccccc1	0.382	0.595	0.552	0.483	0.776	0.776	0.992	0.468	0.742	0.912	0.907
Compound_534	CCOC1=NN(C(=O)C1)c1ccc(cc1)N(=O)=O	0.706	0.427	0.915	0.614	0.153	0.716	0.961	0.236	0.391	0.257	0.458
Compound_535	CCOC1=NN(C(=O)C1)c1ccc(cc1)N	0.534	0.402	0.911	0.629	0.098	0.542	0.852	0.108	0.406	0.004	0.527
Compound_536	COc1cc(OC)ccc1C#N	0.904	0.149	0.903	0.716	0.576	0.135	0.466	0.092	0.925	0.508	0.748
Compound_537	CCCn1c(=O)[nH]c(=O)c2c1nc[nH]2	0.082	0.487	0.054	0.278	0.142	0.732	0.0	0.123	0.429	0.002	0.11
Compound_538	CCCNC(=O)NC(=O)CC#N	0.106	0.112	0.035	0.213	0.092	0.035	0.0	0.174	0.435	0.036	0.321
Compound_539	CCNC(=O)NC(=O)C(=NO)C#N	0.092	0.208	0.774	0.257	0.173	0.111	0.0	0.336	0.427	0.168	0.521
Compound_540	OCCc1c(C)nc2n(c1=O)cccc2	0.132	0.43	0.396	0.375	0.054	0.335	0.006	0.023	0.16	0.025	0.178
Compound_541	OCCc1c(C)nc2n(c1=O)ccc(c2)C	0.121	0.454	0.545	0.378	0.055	0.329	0.005	0.013	0.18	0.023	0.148
Compound_542	ClCCc1c(C)nc2n(c1=O)cccc2	0.212	0.479	0.15	0.537	0.224	0.439	0.024	0.281	0.709	0.251	0.463
Compound_543	Nc1ccc2c(c1)oc(=O)c(c2)c1ccccc1	0.54	0.85	0.991	0.815	0.946	0.81	0.999	0.907	0.831	0.69	0.896
Compound_544	CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC	0.053	0.631	0.977	0.59	0.208	0.655	0.052	0.308	0.452	0.03	0.251
Compound_545	N#Cc1cc(cc(c1)N(=O)=O)N(=O)=O	0.992	0.325	0.775	0.656	0.364	0.164	0.991	0.989	0.646	0.999	0.92
Compound_546	Clc1cccc2c1c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1	0.773	0.575	0.923	0.646	0.953	0.899	0.983	0.893	0.883	0.999	0.882
Compound_547	COCCOCCOCCNCCOCCOCCOC	0.032	0.082	0.041	0.346	0.051	0.006	0.003	0.013	0.36	0.074	0.232
Compound_548	CCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.963	0.454	0.423	0.715	0.766	0.191	0.988	0.814	0.696	0.983	0.944
Compound_549	CCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.975	0.454	0.423	0.715	0.766	0.191	0.988	0.814	0.697	0.983	0.944
Compound_550	ClCCS(=O)(=O)CS(=O)(=O)CCCl	0.692	0.2	0.118	0.674	0.519	0.343	0.53	0.998	0.497	0.985	0.52
Compound_551	OCCS(=O)(=O)CS(=O)(=O)CCO	0.505	0.103	0.037	0.486	0.311	0.295	0.132	0.476	0.341	0.613	0.308
Compound_552	CCOC(=O)NNC(=O)OCC	0.399	0.073	0.652	0.325	0.099	0.15	0.095	0.037	0.381	0.607	0.207
Compound_553	O=C(N1CCCC1)CC(=O)C	0.289	0.325	0.237	0.511	0.018	0.11	0.246	0.105	0.424	0.851	0.316
Compound_554	NC(=O)CCP(=O)(CCC(=O)N)CCC(=O)N	0.103	0.112	0.024	0.208	0.677	0.254	0.086	0.013	0.479	0.053	0.411
Compound_555	Cn1c(=O)c2cccc3c2c(c1=O)ccc3Br	0.589	0.707	0.869	0.607	0.553	0.779	0.507	0.757	0.543	0.136	0.411
Compound_556	O=c1oc2c3CCCN4c3c(cc2c2c1CCC2)CCC4	0.805	0.665	0.752	0.545	0.834	0.575	0.787	0.672	0.763	0.865	0.297
Compound_557	Oc1ccc2c3c1CCCN3CCC2	0.371	0.53	0.369	0.607	0.606	0.481	0.337	0.814	0.722	0.88	0.339
Compound_558	Nc1ccc(cc1)N(c1ccc(cc1)N)c1ccccc1	0.965	0.682	0.955	0.618	0.88	0.972	0.984	0.991	0.608	0.992	0.971
Compound_559	CCCCOC(=O)CCCCC(=O)OCc1ccccc1	0.441	0.085	0.482	0.743	0.086	0.051	0.987	0.763	0.413	0.996	0.755
Compound_560	O=C(OC1CCCCC1)CCCCCCCCC(=O)OC1CCCCC1	0.871	0.379	0.106	0.537	0.289	0.477	0.996	0.253	0.144	0.964	0.49
Compound_561	CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.106	0.998	0.649	0.328	0.998	0.912
Compound_562	ClCCN1C(=O)CCC1=O	0.261	0.42	0.216	0.643	0.376	0.101	0.72	0.997	0.669	0.942	0.884
Compound_563	NCc1ccc(c(c1OC)OC)OC	0.182	0.18	0.577	0.543	0.037	0.116	0.014	0.005	0.777	0.014	0.151
Compound_564	CCC(=O)n1cncc1	0.422	0.308	0.424	0.569	0.28	0.335	0.007	0.119	0.186	0.035	0.557
Compound_565	COc1c(OCCN(C)C)c(C(=O)C)c(c2c1occ2)OC	0.073	0.615	0.151	0.348	0.02	0.453	0.348	0.029	0.242	0.026	0.321
Compound_566	ClC(=O)COc1ccc(cc1)Cl	0.698	0.14	0.833	0.729	0.062	0.265	0.662	0.845	0.471	0.881	0.753
Compound_567	CC(CCCCCc1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.793	0.291	0.872	0.563	0.903	0.892	0.973	0.947	0.763	0.934	0.817
Compound_568	CCCCCCOc1ccc(cc1)NC(=O)C	0.45	0.524	0.386	0.511	0.458	0.566	0.061	0.338	0.696	0.777	0.488
Compound_569	ClC(C(=O)OC(=O)C(Cl)Cl)Cl	0.855	0.035	0.16	0.504	0.182	0.292	0.971	1.0	0.857	0.814	0.963
Compound_570	Cc1ccc(cc1)S(=O)(=O)OS(=O)(=O)c1ccc(cc1)C	0.817	0.561	0.78	0.566	0.797	0.254	0.976	0.428	0.392	0.713	0.099
Compound_571	CCCCCC(=C)C=O	0.949	0.076	0.625	0.6	0.087	0.116	0.998	0.99	0.775	1.0	0.98
Compound_572	CC(CP(CC(C)C)CC(C)C)C	0.641	0.231	0.75	0.471	0.822	0.376	0.945	0.652	0.719	0.998	0.799
Compound_573	O=N(=O)c1ccc(c(c1)Cl)I	0.989	0.12	0.978	0.654	0.604	0.152	1.0	0.994	0.535	0.999	0.864
Compound_574	Ic1ccc(c(c1)N(=O)=O)C	0.936	0.109	0.725	0.702	0.227	0.076	0.999	0.972	0.489	0.999	0.814
Compound_575	COC(=O)c1c(C)cc(=O)oc1C	0.881	0.525	0.784	0.541	0.284	0.159	0.992	0.052	0.847	0.827	0.825
Compound_576	O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3	0.716	0.609	0.309	0.59	0.827	0.65	0.82	0.849	0.912	0.846	0.428
Compound_577	CC1(C)CC1(C)C	0.922	0.173	0.287	0.508	0.101	0.018	0.945	0.816	0.852	0.998	0.687
Compound_578	CCN(c1cccc(c1)C)CCOC(=O)c1ccccc1	0.174	0.646	0.952	0.644	0.299	0.35	0.053	0.497	0.684	0.088	0.373
Compound_579	Nc1nc(CCc2nc(N)nc(n2)N)nc(n1)N	0.2	0.596	0.808	0.475	0.117	0.362	0.006	0.149	0.859	0.154	0.452
Compound_580	Cc1ccc(cc1)Oc1ccc(cc1)N	0.726	0.723	0.931	0.588	0.725	0.993	0.993	0.609	0.813	0.966	0.91
Compound_581	CCC(C(=O)N(c1ccccc1)C)CC	0.907	0.407	0.383	0.486	0.054	0.127	0.047	0.064	0.334	0.698	0.277
Compound_582	COc1ccc(cc1C)C(=O)c1cccc(c1)C	0.723	0.605	0.902	0.685	0.491	0.993	0.711	0.041	0.729	0.856	0.938
Compound_583	ClCC(=O)CC(=O)Cl	0.933	0.057	0.107	0.657	0.41	0.148	0.996	0.997	0.768	0.802	0.996
Compound_584	Clc1c(OCCOc2ccccc2)c(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.408	0.647	0.987	0.708	0.853	0.6	0.993	0.967	0.491	0.861	0.984
Compound_585	COc1ccc(c(c1)C)Nc1ccccc1	0.577	0.599	0.939	0.68	0.608	0.806	0.964	0.726	0.696	0.962	0.927
Compound_586	COC(=O)CCSCCC(=O)OC	0.469	0.012	0.163	0.548	0.279	0.036	0.996	0.968	0.339	0.958	0.935
Compound_587	CCCCCCCCCCCCCCCCCCOc1ccc(cc1Cl)NN=C(C#N)C#N	0.877	0.547	0.641	0.695	0.894	0.862	0.935	0.918	0.525	0.944	0.931
Compound_588	COc1ccc(cc1)C(C)C	0.711	0.081	0.739	0.645	0.171	0.512	0.884	0.006	0.459	0.964	0.252
Compound_589	C=CCN1C(=O)c2c(S1(=O)=O)cccc2	0.265	0.542	0.483	0.639	0.041	0.611	0.229	0.78	0.258	0.325	0.19
Compound_590	C#CCN1C(=O)c2c(S1(=O)=O)cccc2	0.413	0.482	0.458	0.44	0.047	0.612	0.273	0.034	0.277	0.057	0.25
Compound_591	CCCCCCCCCCCCCCN1CCN(C1=O)CCN1CCN(CC1)C(=O)N(CC)CC	0.386	0.469	0.421	0.408	0.073	0.711	0.435	0.131	0.434	0.819	0.162
Compound_592	CCCCCCCCCCCCCCCCCCOCOCCCCCCCCCCCCCCCCCC	0.947	0.058	0.24	0.593	0.161	0.281	0.999	0.901	0.879	0.999	0.78
Compound_593	OCC(=O)c1ccc(cc1)OC	0.326	0.101	0.621	0.605	0.109	0.882	0.892	0.105	0.431	0.019	0.255
Compound_594	COC(=O)c1ccc(cc1O)N	0.33	0.374	0.702	0.565	0.563	0.096	0.649	0.032	0.347	0.054	0.491
Compound_595	CCNc1cccc(c1)NC(=O)C	0.491	0.278	0.713	0.535	0.038	0.063	0.01	0.083	0.622	0.616	0.329
Compound_596	O=C(c1ccccc1C(=O)O)c1ccc(c(c1)N)O	0.712	0.704	0.669	0.428	0.818	0.675	0.998	0.22	0.532	0.53	0.838
Compound_597	CCN(c1ccccc1)CCOc1ccccc1	0.546	0.573	0.836	0.625	0.628	0.695	0.032	0.787	0.327	0.229	0.478
Compound_598	CCNc1cc2Oc3cc(NCC)c(cc3C3(c2cc1C)OC(=O)c1c3cccc1)C	0.2	0.662	0.962	0.456	0.755	0.669	0.989	0.052	0.467	0.564	0.913
Compound_599	S=C1NC(C)(C)C=C(N1Nc1ccc(cc1N(=O)=O)N(=O)=O)C	0.394	0.555	0.64	0.627	0.556	0.6	0.083	0.993	0.45	0.74	0.854
Compound_600	CC(=C)C(=O)OCP(=O)(C)C	0.848	0.102	0.295	0.648	0.655	0.036	0.995	0.905	0.922	0.931	0.699
Compound_601	Clc1ccc(c(c1)N)S(=O)(=O)N	0.219	0.287	0.017	0.182	0.479	0.636	0.319	0.016	0.377	0.265	0.364
Compound_602	CCCCCCCCCCCCCCCC(=O)NCCNCCN	0.078	0.071	0.002	0.196	0.009	0.115	0.166	0.008	0.312	0.458	0.173
Compound_603	CCCCCCOc1ccc(cc1)c1ccc(cc1)C#N	0.946	0.63	0.572	0.799	0.898	0.772	0.955	0.958	0.618	0.95	0.975
Compound_604	CCCCCCCCCc1cc(C)cc(c1O)CSCCOCCSCc1cc(C)cc(c1O)CCCCCCCCC	0.403	0.519	0.179	0.583	0.924	0.993	0.103	0.349	0.651	0.937	0.929
Compound_605	CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC	0.929	0.003	0.38	0.712	0.127	0.098	0.995	0.645	0.28	0.98	0.901
Compound_606	S=C1NC(=O)C(S1)(C)C	0.128	0.448	0.053	0.284	0.018	0.061	0.83	0.068	0.439	0.301	0.534
Compound_607	COc1ccc(cc1)C(=O)CC(=O)c1ccccc1O	0.793	0.616	0.67	0.732	0.809	0.978	0.968	0.049	0.479	0.055	0.66
Compound_608	N#CCCn1c2ccccc2c(c1c1ccccc1)C=O	0.563	0.586	0.544	0.76	0.75	0.604	0.959	0.954	0.476	0.075	0.904
Compound_609	C=C1N(C)c2c(C1(C)C)cccn2	0.092	0.489	0.065	0.392	0.031	0.343	0.002	0.276	0.681	0.653	0.294
Compound_610	Cc1cc(C)c(c(c1)N)O	0.381	0.425	0.971	0.483	0.131	0.311	0.915	0.858	0.88	0.349	0.88
Compound_611	c1ccc(cc1)n1nnnc1N=Nc1nnnn1c1ccccc1	0.519	0.55	0.879	0.502	0.574	0.849	0.184	0.13	0.943	0.584	0.64
Compound_612	NNC(=O)CCC(=O)NN	0.113	0.08	0.626	0.395	0.09	0.128	0.039	0.154	0.543	0.015	0.357
Compound_613	CC(=O)NCCc1ccc(cc1)S(=O)(=O)N	0.008	0.256	0.0	0.091	0.058	0.089	0.005	0.019	0.321	0.0	0.041
Compound_614	O=N(=O)c1ccccc1S(=O)(=O)Oc1ccccc1	0.905	0.538	0.826	0.714	0.746	0.603	0.949	0.979	0.427	0.692	0.5
Compound_615	CCn1c(=O)c2c3c1ccc(c3ccc2)Br	0.454	0.708	0.714	0.606	0.559	0.653	0.161	0.903	0.655	0.982	0.549
Compound_616	OC(=O)CN1C(=S)S/C(=c\2/sc3c(n2C)cccc3)/C1=O	0.399	0.462	0.019	0.263	0.514	0.34	0.341	0.037	0.572	0.111	0.345
Compound_617	C=CCN1C(=O)C(=CC=c2oc3c(n2CC)cccc3)N(C1=S)C	0.46	0.501	0.068	0.604	0.194	0.499	0.196	0.305	0.415	0.857	0.391
Compound_618	Clc1ccc(c(c1)N(=O)=O)Br	0.999	0.119	0.833	0.672	0.638	0.416	1.0	0.962	0.737	1.0	0.892
Compound_619	O=N(=O)c1cc(c(cc1C)N)S(=O)(=O)O	0.726	0.227	0.951	0.375	0.576	0.586	0.577	0.895	0.383	0.024	0.302
Compound_620	O=C(c1ccc(cc1)OCCOc1ccc(cc1)C(=O)Nc1cc(c(cc1C)N=Nc1c(ccc2c1c(O)cc(c2)S(=O)(=O)O)Nc1c(C)cccc1C)S(=O)(=O)O)Nc1cc(c(cc1C)N=Nc1c(ccc2c1c(O)cc(c2)S(=O)(=O)O)Nc1c(C)cccc1C)S(=O)(=O)O	0.609	0.552	0.899	0.53	0.744	0.675	0.966	0.216	0.432	0.636	0.376
Compound_621	ClCC(=O)Nc1ccc(cc1C(=O)c1ccccn1)Br	0.398	0.481	0.949	0.607	0.662	0.651	0.206	0.985	0.553	0.892	0.486
Compound_622	NCc1cccc(c1)Cl	0.599	0.09	0.624	0.534	0.039	0.179	0.04	0.186	0.458	0.292	0.035
Compound_623	COCCOc1ccccc1	0.339	0.148	0.853	0.692	0.274	0.086	0.971	0.532	0.797	0.821	0.238
Compound_624	CC1=Nc2c(C1(C)C)c1ccccc1cc2	0.565	0.636	0.97	0.691	0.541	0.239	0.86	0.961	0.844	0.936	0.889
Compound_625	Clc1cc(N)c(cc1S(=O)(=O)NCCS(=O)(=O)O)Cl	0.048	0.388	0.072	0.194	0.675	0.653	0.004	0.236	0.379	0.002	0.357
Compound_626	O=C(C(=C)C)Nc1ccc(cc1)Nc1ccccc1	0.872	0.781	0.876	0.66	0.301	0.882	0.734	0.917	0.711	0.997	0.969
Compound_627	CC1CCC(CC1)OC(=O)CCCCC(=O)OC1CCC(CC1)C	0.737	0.433	0.072	0.458	0.199	0.317	0.992	0.196	0.313	0.949	0.309
Compound_628	COc1ccc(c(c1)N(=O)=O)N/N=C/1\C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccccc1	0.674	0.769	0.995	0.68	0.871	0.701	0.985	0.928	0.434	0.986	0.908
Compound_629	CCOc1ccc(c(c1)C)Nc1ccccc1	0.391	0.655	0.972	0.653	0.8	0.854	0.91	0.97	0.497	0.932	0.961
Compound_630	CN(c1ccc(cc1)C(c1ccccc1Cl)c1ccc(cc1)N(C)C)C	0.895	0.66	0.799	0.601	0.975	0.981	0.993	0.74	0.69	0.984	0.768
Compound_631	CCCCN(c1ccc(cc1)C=O)CCCl	0.798	0.533	0.155	0.522	0.595	0.664	0.347	0.955	0.993	0.989	0.952
Compound_632	Brc1ccc(c(c1)F)c1ccccc1	1.0	0.283	0.912	0.778	0.181	0.579	0.997	0.17	0.862	0.99	0.656
Compound_633	CCCC(=O)c1ccc(cc1)OC	0.81	0.161	0.634	0.625	0.205	0.899	0.972	0.171	0.561	0.364	0.363
Compound_634	CCCC(=O)c1ccc(cc1)C	0.767	0.104	0.509	0.519	0.028	0.266	0.886	0.619	0.31	0.932	0.454
Compound_635	COc1ccc(cc1)C(=O)c1cccs1	0.615	0.626	0.564	0.609	0.435	0.949	0.965	0.056	0.518	0.604	0.304
Compound_636	Nc1cc(Cl)c(cc1O)S(=O)(=O)N	0.104	0.286	0.043	0.169	0.445	0.625	0.048	0.067	0.331	0.06	0.4
Compound_637	O=C1OC(=O)CC(C1)(C)C	0.687	0.198	0.289	0.531	0.029	0.018	0.892	0.979	0.633	0.032	0.155
Compound_638	COC(=O)c1ccc(c(c1)OC)N	0.234	0.269	0.996	0.632	0.085	0.191	0.954	0.087	0.656	0.05	0.233
Compound_639	Nc1ccc(cc1O)S(=O)(=O)N(C)C	0.12	0.375	0.848	0.33	0.179	0.549	0.008	0.295	0.307	0.007	0.314
Compound_640	OC(=O)CC(c1ccccc1)(CC(=O)O)C	0.505	0.145	0.132	0.198	0.083	0.037	0.792	0.029	0.423	0.013	0.039
Compound_641	CCC(c1ccccc1)(CC(=O)O)CC(=O)O	0.443	0.183	0.129	0.196	0.113	0.049	0.328	0.039	0.425	0.031	0.179
Compound_642	CCCC(c1ccccc1)(CC(=O)O)CC(=O)O	0.43	0.15	0.124	0.206	0.113	0.049	0.328	0.043	0.345	0.132	0.175
Compound_643	COc1ccc2c(c1)cc(c(c2)O)C(=O)Nc1ccccc1	0.832	0.928	0.996	0.883	0.846	0.996	0.969	0.961	0.6	0.914	0.9
Compound_644	OCCCOCCCOCCCO	0.806	0.118	0.079	0.486	0.117	0.258	0.093	0.094	0.139	0.738	0.635
Compound_645	O=C(c1ccc(c(c1)N(=O)=O)Cl)Nc1ccccc1	0.927	0.65	0.992	0.831	0.461	0.653	0.993	0.977	0.442	0.998	0.426
Compound_646	CCn1c2ccccc2c(c1C)C1(OC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)c1c(C)n(c2c1cccc2)CC	0.633	0.707	0.978	0.583	0.851	0.692	0.999	0.795	0.406	0.929	0.937
Compound_647	COCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Br)cc(cc1C#N)N(=O)=O)CCOC	0.908	0.59	0.966	0.62	0.668	0.652	0.413	0.799	0.612	0.894	0.5
Compound_648	CSc1cc(Cl)c(cc1Cl)Cl	0.82	0.277	0.85	0.743	0.678	0.823	0.999	0.786	0.738	0.994	0.319
Compound_649	O=N(=O)N1CCN(CC1)N(=O)=O	0.121	0.365	0.257	0.472	0.021	0.122	0.007	0.93	0.668	0.84	0.492
Compound_650	[O-]C(=O)CC(c1ccccc1)CC(=O)[O-]	0.675	0.126	0.243	0.362	0.048	0.018	0.942	0.033	0.39	0.263	0.724
Compound_651	CC(C(CC(=O)O)CC(=O)O)C	0.237	0.018	0.017	0.1	0.053	0.006	0.832	0.097	0.204	0.012	0.227
Compound_652	O=C1CCNCC1	0.035	0.169	0.037	0.317	0.003	0.009	0.001	0.028	0.275	0.076	0.029
Compound_653	CN1C(=O)c2c(C1=O)cc(cc2)N(=O)=O	0.779	0.505	0.699	0.597	0.095	0.204	0.723	0.496	0.479	0.912	0.308
Compound_654	CC1CC(=O)OC(=O)C1	0.658	0.149	0.182	0.451	0.018	0.008	0.945	0.964	0.522	0.124	0.06
Compound_655	CCOC(=O)C1(CCCC1)C(=O)OCC	0.784	0.186	0.25	0.608	0.157	0.158	0.87	0.76	0.178	0.928	0.914
Compound_656	[O-]C(=O)c1cn[nH]c1N	0.125	0.331	0.603	0.322	0.373	0.599	0.017	0.034	0.67	0.016	0.408
Compound_657	Clc1ccccc1Nn1c(C)nc2c1c1c(O)cc(cc1cc2)S(=O)(=O)O	0.576	0.453	0.99	0.473	0.743	0.66	0.795	0.891	0.496	0.738	0.489
Compound_658	OC(=O)c1cc(Nc2ccc(cc2)Cl)c(cc1Nc1ccc(cc1)Cl)C(=O)O	0.746	0.612	0.298	0.271	0.886	0.764	0.975	0.151	0.539	0.675	0.907
Compound_659	OCC(C(=O)NNc1ccccc1)(C)C	0.183	0.481	0.642	0.354	0.195	0.402	0.63	0.043	0.419	0.0	0.216
Compound_660	ON=C1CC(C)(C)NC(C1)(C)C	0.245	0.364	0.368	0.37	0.017	0.125	0.006	0.164	0.367	0.136	0.526
Compound_661	OCc1c(C)cc(cc1C)C	0.476	0.118	0.615	0.525	0.033	0.056	0.926	0.315	0.79	0.31	0.411
Compound_662	CCCCCCCCCCCCCCOc1ccccc1N	0.798	0.45	0.966	0.598	0.274	0.321	0.98	0.975	0.82	0.95	0.882
Compound_663	CCCCOC(=O)c1cccc(n1)C(=O)OCCCC	0.366	0.266	0.553	0.597	0.338	0.196	0.952	0.668	0.613	0.167	0.534
Compound_664	OC1(CCCCC1)c1ccccn1	0.142	0.372	0.071	0.528	0.083	0.334	0.001	0.832	0.365	0.444	0.284
Compound_665	COC(=O)c1cc(Br)c(c(c1)Br)O	0.915	0.137	0.858	0.583	0.68	0.793	0.961	0.053	0.448	0.753	0.593
Compound_666	O=C1NCCN1S(=O)(=O)C	0.042	0.292	0.039	0.233	0.023	0.024	0.0	0.226	0.383	0.01	0.162
Compound_667	CCOc1cc([N+]#N)c(cc1Sc1ccc(cc1)C)OCC	0.39	0.666	0.905	0.632	0.767	0.655	0.99	0.791	0.322	0.99	0.929
Compound_668	C1CCC(CC1)Nc1ccc(cc1)NC1CCCCC1	0.559	0.265	0.765	0.39	0.507	0.913	0.17	0.876	0.638	0.767	0.303
Compound_669	O=C(c1cccc(c1O)C)Oc1ccccc1	0.652	0.739	0.231	0.693	0.535	0.159	0.352	0.065	0.754	0.589	0.303
Compound_670	CCOP(=O)(C(=O)OC)OCC	0.719	0.068	0.458	0.537	0.146	0.055	0.9	0.504	0.589	0.933	0.545
Compound_671	ClC(=O)N1CCN(C1=O)S(=O)(=O)C	0.197	0.452	0.134	0.642	0.068	0.221	0.015	0.984	0.38	0.661	0.384
Compound_672	NNC(=O)c1ccc(c(c1)OC)OC	0.218	0.339	0.919	0.411	0.107	0.781	0.105	0.015	0.449	0.056	0.088
Compound_673	O=S1OCCCO1	0.701	0.358	0.267	0.531	0.029	0.063	0.891	0.829	0.694	0.714	0.341
Compound_674	ClCCOCCOCC	0.84	0.119	0.767	0.615	0.06	0.034	0.996	0.799	0.618	0.999	0.92
Compound_675	O=N(=O)c1cc(cc2c1[nH]c1ccccc1n2C)N(=O)=O	0.682	0.612	0.655	0.501	0.872	0.342	0.683	0.407	0.576	0.968	0.913
Compound_676	O1CCOCC[NH2+]CCOCC1	0.023	0.106	0.236	0.364	0.062	0.01	0.001	0.049	0.265	0.111	0.533
Compound_677	CCCCN(C(C)C)C(C)C	0.248	0.18	0.061	0.081	0.03	0.129	0.003	0.164	0.697	0.525	0.452
Compound_678	CC1OC(=O)C(C1)(C)Br	0.712	0.271	0.164	0.682	0.667	0.179	0.992	0.915	0.554	0.907	0.689
Compound_679	CCCCCCCCCCCCN(CCN)CCN	0.428	0.143	0.008	0.144	0.026	0.354	0.059	0.243	0.706	0.862	0.333
Compound_680	Cc1cc(C)c(c(c1)Br)N	0.754	0.18	0.997	0.618	0.587	0.39	0.992	0.873	0.938	0.964	0.128
Compound_681	O=C(n1ncnc1)OC(C)(C)C	0.331	0.369	0.333	0.644	0.03	0.249	0.069	0.063	0.632	0.084	0.477
Compound_682	OC/C=C(/CC/C=C(/CC)\C)\C	0.423	0.175	0.206	0.46	0.192	0.048	0.085	0.166	0.503	0.798	0.944
Compound_683	CCOC(=O)Cc1ccccc1O	0.215	0.262	0.751	0.704	0.304	0.161	0.717	0.652	0.217	0.2	0.274
Compound_684	CCCCCCCCCCSCCO	0.753	0.094	0.069	0.611	0.365	0.16	0.963	0.889	0.425	0.958	0.678
Compound_685	OCCSCCCCCCCCCCCCSCCO	0.753	0.098	0.07	0.559	0.668	0.661	0.985	0.71	0.354	0.396	0.75
Compound_686	ClC(=O)OCCOC(=O)C=C	0.985	0.162	0.596	0.753	0.819	0.474	0.997	0.999	0.968	0.997	0.946
Compound_687	CC(COC(=O)CBr)O	0.654	0.064	0.038	0.701	0.618	0.181	0.938	0.693	0.343	0.932	0.695
Compound_688	Oc1ccc(c(c1)O)c1cccc(c1)O	0.966	0.84	0.933	0.834	0.855	0.879	0.987	0.948	0.362	0.308	0.463
Compound_689	Clc1cccc2c1CCN2	0.443	0.314	0.933	0.486	0.587	0.193	0.067	0.397	0.782	0.056	0.122
Compound_690	CCCCCCCCCCCCCCOC(=O)CCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_691	O=C(OOC(=O)OCCOc1ccccc1)OCCOc1ccccc1	0.548	0.564	0.733	0.686	0.77	0.58	0.994	0.726	0.842	0.823	0.306
Compound_692	O=C(C(C)(C)C)Oc1ccc(cc1)N(=O)=O	0.904	0.466	0.801	0.705	0.851	0.676	0.94	0.93	0.196	0.243	0.859
Compound_693	CCCCCCCCCCCCNCCNCCNCCCCCCCCCCCC	0.126	0.067	0.037	0.451	0.033	0.215	0.061	0.137	0.511	0.833	0.154
Compound_694	CCCCOC(=O)CCOC	0.876	0.03	0.223	0.703	0.139	0.025	0.994	0.902	0.687	0.963	0.829
Compound_695	O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C	0.575	0.584	0.768	0.619	0.745	0.928	0.995	0.023	0.706	0.475	0.838
Compound_696	O=C1OCCOC(=O)c2c1cccc2	0.731	0.281	0.905	0.585	0.078	0.063	0.995	0.004	0.701	0.743	0.885
Compound_697	CCCCc1cc(O)ccc1O	0.746	0.245	0.672	0.562	0.48	0.052	0.731	0.889	0.723	0.831	0.199
Compound_698	CCCCC1=CC(=O)C=CC1=O	0.938	0.288	0.82	0.693	0.199	0.103	0.697	0.785	0.882	0.996	0.852
Compound_699	CCCc1csc(n1)C	0.586	0.524	0.508	0.541	0.12	0.67	0.962	0.79	0.816	0.37	0.776
Compound_700	CCCc1cccc(n1)N	0.22	0.324	0.453	0.46	0.224	0.684	0.057	0.302	0.797	0.024	0.026
Compound_701	Cc1cnc(c(c1)C)N	0.17	0.356	0.803	0.532	0.004	0.081	0.0	0.081	0.843	0.09	0.017
Compound_702	CCc1ccc([nH+]c1N)C	0.266	0.367	0.307	0.547	0.232	0.803	0.011	0.687	0.418	0.043	0.101
Compound_703	O=N(=O)c1cc2cccnc2c2c1cccn2	0.779	0.63	0.935	0.474	0.478	0.655	0.909	0.804	0.828	0.992	0.942
Compound_704	Clc1cc2cccnc2c2c1cccn2	0.804	0.696	0.911	0.483	0.454	0.797	0.859	0.361	0.918	0.942	0.927
Compound_705	ClC(c1cc(Cl)c(cc1Cl)C(Cl)Cl)Cl	0.872	0.088	0.687	0.66	0.746	0.793	0.999	0.459	0.814	0.999	0.279
Compound_706	CCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC	0.967	0.054	0.346	0.604	0.137	0.108	0.999	0.849	0.73	0.997	0.686
Compound_707	Ic1cc(I)c(c(c1)C(=O)Cl)O	0.872	0.241	0.647	0.69	0.65	0.389	0.904	0.998	0.368	0.978	0.741
Compound_708	COP(=O)(CC(=O)C)OC	0.87	0.141	0.161	0.586	0.353	0.333	0.997	0.794	0.601	0.079	0.605
Compound_709	CCCCCCCCCCCCN=C=O	0.947	0.11	0.498	0.567	0.06	0.405	0.307	0.901	0.973	0.981	0.678
Compound_710	CCCCCCCCCCn1ccnc1C	0.796	0.745	0.163	0.517	0.838	0.846	0.107	0.865	0.95	0.805	0.278
Compound_711	CCC1C(=O)NC(=S)NC1=O	0.106	0.233	0.099	0.21	0.011	0.107	0.014	0.025	0.433	0.189	0.25
Compound_712	COC(=O)c1ccc(cc1)OCCOc1ccc(cc1)C(=O)OC	0.296	0.59	0.909	0.691	0.899	0.79	0.971	0.175	0.837	0.387	0.64
Compound_713	O/N=C(/C(=O)Nc1ccccc1OC)\C(=O)C	0.525	0.358	0.991	0.519	0.095	0.204	0.159	0.234	0.392	0.564	0.527
Compound_714	CC(=C)COC(=O)Cl	0.91	0.123	0.247	0.666	0.19	0.043	0.991	0.998	0.791	0.998	0.958
Compound_715	CCC(c1ccco1)O	0.171	0.104	0.104	0.434	0.029	0.108	0.642	0.585	0.331	0.409	0.244
Compound_716	COC(=O)c1ccc(cc1N(=O)=O)Cl	0.881	0.372	0.76	0.652	0.614	0.265	0.958	0.459	0.52	0.993	0.813
Compound_717	Clc1ccc2c3c1c(Cl)ccc3CC2	0.745	0.613	0.896	0.583	0.838	0.695	0.932	0.875	0.92	0.999	0.869
Compound_718	OCc1nc(C)ccc1O	0.169	0.313	0.17	0.464	0.247	0.367	0.093	0.617	0.511	0.003	0.176
Compound_719	C=CCOc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.84	0.453	0.87	0.677	0.634	0.658	0.988	0.99	0.523	0.997	0.681
Compound_720	COS(=O)(=O)F	0.823	0.182	0.407	0.623	0.363	0.107	0.974	0.999	0.328	0.989	0.52
Compound_721	CCC(=O)OO	0.772	0.084	0.388	0.576	0.074	0.037	0.974	0.92	0.13	0.787	0.358
Compound_722	O=N(=O)c1ccc2c(c1)c1ccccc1C2=O	0.98	0.754	0.99	0.799	0.413	0.738	0.954	0.983	0.852	0.995	0.946
Compound_723	ClCCN(S(=O)(=O)c1ccc(cc1)C)CCCl	0.121	0.391	0.133	0.657	0.54	0.226	0.29	0.915	0.41	0.754	0.292
Compound_724	N#CC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Cl	0.211	0.446	0.176	0.707	0.752	0.536	0.011	0.78	0.426	0.085	0.549
Compound_725	Cc1ccc(c(c1)C)I	0.82	0.17	0.892	0.623	0.121	0.154	0.979	0.282	0.578	0.996	0.194
Compound_726	CCOc1cccc(n1)Cl	0.7	0.106	0.551	0.627	0.161	0.273	0.921	0.472	0.487	0.826	0.486
Compound_727	O=C(C(=C)C)Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OC(=O)C(=C)C)(C)C	0.896	0.466	0.794	0.729	0.686	0.705	0.999	0.98	0.566	0.998	0.919
Compound_728	Clc1cnc(c(c1)Cl)N	0.362	0.381	0.828	0.584	0.06	0.162	0.025	0.226	0.944	0.833	0.004
Compound_729	O=N(=O)c1cccnc1N	0.383	0.29	0.543	0.481	0.108	0.108	0.012	0.494	0.872	0.667	0.68
Compound_730	Nc1ccc(cn1)N(=O)=O	0.37	0.292	0.872	0.532	0.097	0.116	0.006	0.387	0.504	0.697	0.585
Compound_731	Clc1ccc(=O)[nH]c1	0.405	0.393	0.178	0.447	0.402	0.181	0.607	0.005	0.875	0.47	0.602
Compound_732	CCCOCCCl	0.874	0.073	0.431	0.638	0.044	0.032	0.999	0.962	0.873	1.0	0.924
Compound_733	NNC(=O)CCC1OCC2(CO1)COC(OC2)CCC(=O)NN	0.149	0.498	0.573	0.436	0.114	0.421	0.03	0.444	0.453	0.09	0.441
Compound_734	CCCCc1c(=O)n(n(c1OC(=O)c1ccccc1OC(=O)C)c1ccccc1)c1ccccc1	0.705	0.629	0.352	0.548	0.754	0.8	0.982	0.443	0.442	0.68	0.295
Compound_735	Cc1ccc(s1)Cc1ccc(s1)C	0.675	0.643	0.865	0.587	0.342	0.748	0.999	0.972	0.856	0.98	0.793
Compound_736	CCCOCCN	0.091	0.091	0.071	0.388	0.011	0.006	0.004	0.008	0.282	0.724	0.22
Compound_737	C=CCOc1ccccc1OCC=C	0.732	0.291	0.936	0.662	0.271	0.108	0.971	0.964	0.305	0.986	0.596
Compound_738	CCCC(=O)OCCO	0.664	0.049	0.097	0.697	0.076	0.046	0.949	0.567	0.126	0.908	0.369
Compound_739	CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCN	0.18	0.097	0.002	0.193	0.007	0.152	0.343	0.01	0.377	0.378	0.144
Compound_740	OCC1(CCNCC1)c1ccccc1	0.01	0.321	0.027	0.256	0.007	0.089	-0.0	0.012	0.121	0.009	0.07
Compound_741	NC(=O)OCC[NH+](C)C	0.01	0.118	0.034	0.222	0.02	0.002	0.001	0.005	0.281	0.008	0.171
Compound_742	CCCCCCCCCCCCCCCCCCCCCl	1.001	0.043	0.309	0.704	0.532	0.573	1.0	0.997	0.178	1.0	0.907
Compound_743	CCCCCCCCCCCCCCCCCCCCCCCl	1.001	0.043	0.309	0.704	0.532	0.573	1.0	0.997	0.178	1.0	0.907
Compound_744	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.113	0.999	0.649	0.328	0.998	0.912
Compound_745	c1ccc(cc1)C1(C=Cc2c(O1)ccc1c2cccc1)c1ccccc1	0.601	0.674	0.707	0.709	0.977	0.969	0.653	0.958	0.565	0.992	0.98
Compound_746	COC(=O)c1ccc(cc1)C(OC)OC	0.581	0.112	0.832	0.557	0.022	0.411	0.989	0.003	0.888	0.502	0.219
Compound_747	COCCOC(=O)CCN(c1cc(ccc1OC)NC(=O)C)CC	0.215	0.407	0.151	0.557	0.154	0.147	0.035	0.515	0.557	0.065	0.197
Compound_748	CCCCOCCOC=C	0.784	0.155	0.101	0.563	0.34	0.196	0.999	0.691	0.739	1.0	0.849
Compound_749	CCCCCCCCCCCOC(=O)CCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.449	0.998	0.912
Compound_750	CCCCCCCCCOC(=O)CCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_751	CCCCCCCCCCCCOC(=O)CCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_752	CCCCCCCCCCCC(=O)OCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_753	CCCCCCCCCCCCCCCC(=O)OCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.589	0.998	0.912
Compound_754	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_755	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_756	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_757	CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.106	0.998	0.649	0.328	0.998	0.912
Compound_758	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_759	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_760	BrCCCCCC(=O)[O-]	0.81	0.025	0.105	0.596	0.135	0.031	0.985	0.919	0.094	0.992	0.97
Compound_761	CCOC(=O)c1ccc(cc1)NCC	0.099	0.38	0.993	0.534	0.043	0.6	0.019	0.006	0.385	0.021	0.363
Compound_762	CCC(c1ccccc1)(c1ccccc1)C(=O)O	0.106	0.514	0.165	0.233	0.442	0.316	0.967	0.036	0.134	0.25	0.443
Compound_763	N1CCN(CC1)c1nccs1	0.053	0.297	0.003	0.237	0.091	0.483	0.002	0.014	0.42	0.023	0.012
Compound_764	N#CCC(=O)OCCCCOC(=O)CC#N	0.892	0.129	0.143	0.679	0.275	0.116	0.961	0.987	0.574	0.925	0.966
Compound_765	CCNC(=O)C(Cl)Cl	0.127	0.074	0.16	0.309	0.199	0.091	0.047	0.981	0.412	0.966	0.746
Compound_766	CCCCCCCCCCCC(=O)Oc1ccccc1	0.866	0.218	0.471	0.657	0.491	0.036	0.997	0.835	0.199	0.997	0.53
Compound_767	COc1ccc2c(c1)C(=O)C1(CC2)CCCC1	0.896	0.615	0.81	0.598	0.647	0.983	0.153	0.479	0.436	0.995	0.94
Compound_768	Clc1ccc(c(c1)N)Oc1ccc(cc1S(=O)(=O)O)Cl	0.373	0.404	0.98	0.492	0.729	0.652	0.232	0.496	0.521	0.685	0.649
Compound_769	O=N(=O)c1cc(ccc1Sc1nc2c(s1)cccc2)N(=O)=O	0.878	0.58	0.971	0.649	0.618	0.664	0.965	0.988	0.642	0.998	0.826
Compound_770	BrCc1c(cccc1Cl)NC(=O)c1ccccc1	0.886	0.533	0.985	0.753	0.676	0.846	0.998	0.997	0.742	0.979	0.773
Compound_771	O=c1ncn([nH]1)c1ccccc1	0.425	0.299	0.378	0.426	0.034	0.25	0.007	0.024	0.685	0.047	0.391
Compound_772	CN(c1ccccn1)N	0.17	0.264	0.571	0.507	0.04	0.351	0.017	0.206	0.835	0.084	0.048
Compound_773	CC(=O)Oc1ccc(cc1N(=O)=O)N(=O)=O	0.916	0.224	0.736	0.625	0.804	0.8	0.988	0.927	0.808	0.976	0.834
Compound_774	O=C1N=NC(=O)N1c1ccccc1	0.922	0.245	0.714	0.624	0.406	0.481	0.582	0.332	0.458	0.072	0.393
Compound_775	O=C=N[C@@H](c1cccc2c1cccc2)C	0.499	0.733	0.954	0.629	0.041	0.593	0.138	0.695	0.912	0.972	0.851
Compound_776	CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C	0.966	0.085	0.925	0.581	0.104	0.098	0.987	0.038	0.354	0.979	0.645
Compound_777	CCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C	0.966	0.12	0.925	0.585	0.104	0.098	0.987	0.065	0.505	0.991	0.796
Compound_778	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCC#N	0.972	0.443	0.776	0.643	0.74	0.924	0.893	0.992	0.562	0.761	0.91
Compound_779	Clc1ccc2c(c1)CCC2=O	0.695	0.531	0.787	0.564	0.38	0.374	0.928	0.8	0.606	0.992	0.954
Compound_780	COCCCn1c(=O)c2c/c(=N/Nc3ccc(cc3)N(=O)=O)/c(=O)c3c2c(c1=O)ccc3	0.694	0.65	0.26	0.584	0.517	0.89	0.889	0.867	0.375	0.099	0.5
Compound_781	COCCOS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.713	0.6	0.785	0.729	0.269	0.753	0.8	0.695	0.343	0.251	0.275
Compound_782	ClCCOS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.711	0.597	0.841	0.796	0.395	0.757	0.903	0.818	0.369	0.475	0.275
Compound_783	CCc1ccc(c(c1)O)C(C)(C)C	0.742	0.095	0.79	0.65	0.448	0.499	0.04	0.988	0.762	0.99	0.5
Compound_784	Clc1cc(N)c(c(c1)N(=O)=O)N	0.929	0.24	0.91	0.653	0.559	0.111	0.979	0.994	0.764	0.995	0.9
Compound_785	Cc1ccc2c(c1)ccnc2	0.698	0.583	0.932	0.603	0.026	0.225	0.003	0.381	0.948	0.911	0.836
Compound_786	COc1ccc(cc1)[C@@H]([C@H](C(=O)O)O)Sc1ccccc1N	0.32	0.566	0.469	0.28	0.811	0.676	0.657	0.056	0.309	0.596	0.728
Compound_787	OCC(=O)N(c1ccccc1)C	0.772	0.464	0.27	0.458	0.051	0.177	0.78	0.016	0.191	0.001	0.191
Compound_788	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)NCCCCCCNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC)CC	0.293	0.165	0.287	0.464	0.586	0.886	0.215	0.997	0.58	0.162	0.517
Compound_789	O=C1OCCC1Cl	0.89	0.224	0.274	0.699	0.169	0.061	1.0	0.997	0.716	0.794	0.782
Compound_790	Cc1ccc(c(=O)[nH]1)C#N	0.212	0.471	0.066	0.463	0.517	0.088	0.673	0.038	0.728	0.115	0.653
Compound_791	Cc1ccc(cc1Cl)S(=O)(=O)Cl	0.81	0.522	0.539	0.708	0.687	0.564	0.966	0.678	0.641	0.997	0.465
Compound_792	O=C(OCc1ccccc1)CCCCCCC(=O)OCc1ccccc1	0.637	0.54	0.508	0.599	0.367	0.617	0.995	0.905	0.239	0.992	0.934
Compound_793	CCOC(=O)CCN1CCN(CC1)CCC(=O)OCC	0.033	0.304	0.119	0.219	0.033	0.016	0.002	0.667	0.172	0.375	0.418
Compound_794	O=C(c1ccccc1)COc1ccccc1Br	0.573	0.516	0.894	0.685	0.565	0.691	0.998	0.974	0.493	0.982	0.985
Compound_795	Brc1cccc2c1occ2c1ccccc1	0.765	0.615	0.983	0.784	0.702	0.649	0.988	0.569	0.697	0.996	0.944
Compound_796	NCCC(=O)OCC	0.08	0.093	0.121	0.507	0.021	0.006	0.003	0.005	0.101	0.207	0.234
Compound_797	CCN(c1ccc(cc1)C(=N)c1ccc(cc1)N(CC)CC)CC	0.804	0.716	0.84	0.518	0.552	0.922	0.537	0.869	0.937	0.981	0.62
Compound_798	CNc1cc(Cl)c(cc1N)Cl	0.888	0.312	0.987	0.443	0.187	0.226	0.307	0.991	0.777	0.987	0.5
Compound_799	C=CC(=O)OCCC(C)C	0.981	0.011	0.732	0.779	0.687	0.283	0.999	0.988	0.202	0.964	0.787
Compound_800	C=COC(=O)C(=C)C	0.864	0.143	0.269	0.562	0.302	0.037	0.997	0.986	0.919	0.999	0.961
Compound_801	O=Cc1cc(O)ccc1N(=O)=O	0.9	0.176	0.521	0.653	0.695	0.608	0.936	0.995	0.613	0.919	0.959
Compound_802	Sc1cc(Cl)c(c(c1)Cl)O	0.821	0.307	0.621	0.583	0.717	0.64	0.986	0.62	0.916	0.993	0.956
Compound_803	Oc1ccc(cc1C(C)(C)C)c1ccccc1	0.839	0.468	0.894	0.727	0.822	0.994	0.481	0.995	0.846	0.993	0.841
Compound_804	Oc1ccc(cc1C(C)(C)C)c1ccc(cc1)C(C)(C)C	0.846	0.468	0.881	0.747	0.816	0.997	0.346	0.974	0.621	0.993	0.841
Compound_805	NC(=O)OC(C)(C)C	0.266	0.062	0.013	0.276	0.034	0.023	0.013	0.01	0.208	0.024	0.211
Compound_806	CCNc1cc(C)ccc1O	0.332	0.25	0.976	0.421	0.194	0.098	0.007	0.45	0.527	0.46	0.491
Compound_807	CC(Oc1ccccc1Cl)C	0.676	0.174	0.868	0.652	0.512	0.23	0.789	0.844	0.746	0.989	0.576
Compound_808	CCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCCN=C(N)N	0.032	0.083	0.017	0.258	0.047	0.049	0.094	0.021	0.236	0.024	0.054
Compound_809	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O	0.754	0.007	0.188	0.131	0.118	0.034	0.995	0.13	0.077	0.901	0.169
Compound_810	ClC1(c2ccccc2)c2ccccc2Oc2c1cccc2	0.691	0.698	0.808	0.752	0.908	0.865	0.586	0.923	0.634	0.993	0.994
Compound_811	CC(n1[nH]c(=O)nc1Cl)C	0.134	0.304	0.466	0.449	0.009	0.17	0.025	0.031	0.335	0.107	0.515
Compound_812	[O-]C(=O)CCc1ccc(cc1)CCC(=O)[O-]	0.671	0.118	0.412	0.368	0.05	0.035	0.983	0.208	0.505	0.159	0.68
Compound_813	NCCc1c(C)c(C)c(c(c1C)C)CCN	0.078	0.274	0.135	0.39	0.002	0.025	0.001	0.01	0.701	0.012	0.043
Compound_814	CCCCC#CCCCCCCCl	0.945	0.141	0.309	0.688	0.415	0.884	0.999	0.997	0.179	1.0	0.81
Compound_815	OCCC(N)(C)C	0.051	0.123	0.044	0.355	0.003	0.015	0.26	0.003	0.16	0.0	0.113
Compound_816	O/N=C(/c1ccc(s1)Cl)\C#N	0.436	0.43	0.436	0.5	0.523	0.667	0.996	0.982	0.606	0.924	0.895
Compound_817	COC(=O)c1cc(Cl)nc(c1)Cl	0.589	0.291	0.91	0.558	0.165	0.144	0.983	0.055	0.753	0.198	0.162
Compound_818	CC(=O)OCC(=O)c1ccc(cc1)OC(=O)C	0.734	0.125	0.753	0.71	0.158	0.314	0.988	0.197	0.412	0.169	0.426
Compound_819	CC(=O)OCC(=O)c1ccc(c(c1)OC(=O)C)OC(=O)C	0.665	0.199	0.793	0.613	0.259	0.069	0.959	0.27	0.365	0.226	0.693
Compound_820	N#Cc1c(N)cc(nc1Br)N	0.588	0.397	0.943	0.562	0.554	0.631	0.04	0.451	0.711	0.48	0.184
Compound_821	BrCc1ccc(cc1Cl)N(=O)=O	0.932	0.125	0.874	0.723	0.668	0.437	1.0	0.995	0.67	0.999	0.875
Compound_822	CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C	0.073	0.293	0.378	0.228	0.022	0.062	0.001	0.461	0.403	0.05	0.083
Compound_823	CC[C@@H]([C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)NC(=O)OCc1ccccc1)C	0.073	0.29	0.044	0.251	0.022	0.062	0.001	0.4	0.291	0.056	0.124
Compound_824	CCCS(=O)CCC	0.586	0.077	0.293	0.538	0.078	0.02	0.964	0.262	0.461	1.0	0.651
Compound_825	N#CC1CCCC1	0.972	0.239	0.22	0.5	0.274	0.115	0.81	0.904	0.666	0.996	0.943
Compound_826	OC1Cc2c(C1)cccc2	0.098	0.358	0.387	0.533	0.096	0.146	0.881	0.331	0.339	0.646	0.626
Compound_827	OC(=O)CCCCCC(C(=O)O)N	0.013	0.015	0.065	0.11	0.031	0.015	0.007	0.001	0.075	0.006	0.042
Compound_828	CCCCC(C1CCCC1=O)O	0.853	0.428	0.018	0.514	0.141	0.108	0.878	0.105	0.061	0.929	0.142
Compound_829	ClC(=O)Oc1ccccc1C(C)C	0.468	0.205	0.771	0.7	0.257	0.099	0.358	0.951	0.471	0.953	0.251
Compound_830	ClC(=O)Oc1cc(cc(c1)C)C(C)C	0.654	0.151	0.858	0.661	0.262	0.071	0.684	0.828	0.687	0.959	0.195
Compound_831	CC(Oc1ccccc1OC(=O)Cl)C	0.665	0.178	0.838	0.666	0.433	0.091	0.492	0.925	0.59	0.939	0.147
Compound_832	COc1ccc(cc1)/C=C/c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.821	0.672	0.735	0.758	0.619	0.774	0.079	0.417	0.354	0.548	0.863
Compound_833	CCOS(=O)(=O)C(F)(F)F	0.697	0.136	0.398	0.581	0.056	0.057	0.96	0.927	0.131	0.984	0.297
Compound_834	CCCCCCCC(=O)NC1CCCCC1	0.263	0.133	0.086	0.396	0.009	0.089	0.007	0.101	0.399	0.885	0.116
Compound_835	CCCCCCCOC(=O)CC(=O)C	0.8	0.027	0.243	0.711	0.136	0.082	0.995	0.842	0.559	0.948	0.908
Compound_836	CC(=O)Nc1cscc1	0.32	0.458	0.339	0.409	0.213	0.376	0.935	0.017	0.894	0.928	0.585
Compound_837	CCCCc1cc2c(o1)cccc2	0.193	0.527	0.898	0.504	0.014	0.336	0.53	0.503	0.611	0.989	0.832
Compound_838	OC(=O)CCSCSCCC(=O)O	0.29	0.06	0.051	0.153	0.513	0.236	0.383	0.175	0.176	0.455	0.524
Compound_839	CCCC(COC(=O)N)(COC(=O)NCCCC)C	0.035	0.116	0.043	0.331	0.028	0.077	0.002	0.018	0.341	0.086	0.132
Compound_840	Nc1cccc2c1c1ccccc1C2=O	0.873	0.82	0.988	0.858	0.196	0.833	0.951	0.972	0.804	0.972	0.984
Compound_841	Clc1cc(=O)[nH]c(=O)[nH]1	0.283	0.413	0.197	0.453	0.332	0.074	0.911	0.012	0.75	0.151	0.904
Compound_842	C=CN1CCOC1=O	0.074	0.39	0.183	0.712	0.078	0.033	0.21	0.987	0.251	0.266	0.557
Compound_843	COC(=O)CC(=O)OC(C)(C)C	0.844	0.012	0.1	0.555	0.106	0.059	0.909	0.987	0.602	0.051	0.864
Compound_844	CN(c1cccc2c1cccc2S(=O)(=O)[O-])C	0.851	0.434	0.917	0.445	0.331	0.585	0.957	0.992	0.462	0.947	0.43
Compound_845	OB1OCCNCCO1	0.029	0.213	0.003	0.261	0.354	0.725	0.0	0.006	0.24	0.044	0.61
Compound_846	ClCc1ccc(cc1)C(=O)c1ccccc1	0.896	0.583	0.747	0.697	0.5	0.975	0.977	0.974	0.978	0.993	0.997
Compound_847	CC(=O)OCCSCCOC(=O)C	0.505	0.0	0.24	0.636	0.256	0.065	0.975	0.166	0.64	0.993	0.945
Compound_848	Brc1ccc([nH+]c1C)N	0.441	0.37	0.581	0.554	0.429	0.691	0.053	0.863	0.711	0.354	0.041
Compound_849	Oc1cc2ccccc2nc1C1C(=O)c2c(C1=O)cc1c(c2)cccc1	0.55	0.768	0.965	0.519	0.932	0.85	0.911	0.992	0.585	0.125	0.953
Compound_850	CCCCCCCCCCCCCCCCCCCCBr	0.989	0.038	0.309	0.704	0.318	0.098	1.0	0.997	0.94	1.0	0.923
Compound_851	O=N(=O)c1cc(ccc1c1ccccc1)C(=O)C	0.984	0.589	0.845	0.824	0.321	0.541	0.997	0.932	0.489	0.972	0.887
Compound_852	Nc1cc(ccc1c1ccccc1)C(=O)C	0.903	0.693	0.944	0.812	0.149	0.624	0.997	0.777	0.629	0.829	0.872
Compound_853	OCN(C(CC(=O)C)(C)C)C(=O)C=C	0.423	0.151	0.291	0.631	0.06	0.265	0.07	0.531	0.415	0.072	0.524
Compound_854	COC(=O)n1cccc1	0.655	0.297	0.822	0.542	0.049	0.14	0.442	0.306	0.915	0.102	0.365
Compound_855	OC(=O)Cc1cc(n(c1C)c1ccc(cc1)Cl)C	0.188	0.426	0.018	0.365	0.453	0.66	0.993	0.023	0.302	0.016	0.437
Compound_856	Nc1ccc(cc1S(=O)(=O)O)Nc1ccc2c(c1S(=O)(=O)O)Oc1c(=N2)c(Cl)c2c(=Nc3c(O2)c(c(cc3)Nc2ccc(c(c2)S(=O)(=O)O)N)S(=O)(=O)O)c1Cl	0.552	0.416	0.974	0.519	0.71	0.652	0.592	0.451	0.465	0.743	0.5
Compound_857	Clc1ccc(c(n1)C(=O)c1ccccc1Cl)N	0.238	0.685	0.866	0.644	0.6	0.478	0.382	0.921	0.769	0.975	0.838
Compound_858	O=C1CC(=O)N(c2c(N1)ccc(n2)Cl)c1ccccc1Cl	0.516	0.572	0.904	0.421	0.571	0.675	0.489	0.945	0.496	0.144	0.468
Compound_859	N#CN1c2ccccc2C=Cc2c1cccc2	0.715	0.619	0.853	0.598	0.685	0.489	0.999	0.609	0.959	0.993	0.851
Compound_860	CCC(C(=O)OCC)(C(=O)OCC)Sc1ccccc1	0.591	0.253	0.242	0.688	0.457	0.355	0.949	0.207	0.487	0.851	0.829
Compound_861	c1ccc(cc1)P(=C1c2ccccc2c2c1cccc2)(c1ccccc1)c1ccccc1	0.518	0.642	0.919	0.652	0.977	0.794	0.979	0.909	0.932	0.999	0.781
Compound_862	CCCCCCCI	0.965	0.109	0.309	0.704	0.133	0.185	0.997	0.997	0.837	1.0	0.813
Compound_863	CCCCCCCCCI	0.99	0.109	0.309	0.704	0.277	0.265	0.996	0.997	0.885	1.0	0.813
Compound_864	CCCCCCCCCCCI	0.99	0.109	0.309	0.704	0.277	0.265	0.996	0.997	0.885	1.0	0.813
Compound_865	CCCCCCCCC(=O)C=C	0.992	0.021	0.362	0.646	0.331	0.061	0.963	0.914	0.719	1.0	0.942
Compound_866	CCCC(Br)(C)C	0.906	0.135	0.247	0.657	0.168	0.015	0.987	0.945	0.91	0.999	0.823
Compound_867	N#CCCOCc1ccco1	0.225	0.227	0.16	0.502	0.113	0.226	0.923	0.788	0.41	0.654	0.927
Compound_868	CC(CC1C(=O)NC(=O)NC1=O)C	0.12	0.169	0.389	0.239	0.024	0.058	0.006	0.029	0.202	0.018	0.058
Compound_869	C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)Cc1ccccc1	0.686	0.704	0.689	0.564	0.695	0.652	0.615	0.851	0.547	0.996	0.603
Compound_870	CN(c1ccccc1)C(=O)Cl	0.951	0.401	0.661	0.584	0.196	0.254	0.985	0.965	0.45	0.968	0.651
Compound_871	CC(OC(C)C)OC(C)C	0.762	0.108	0.402	0.49	0.061	0.068	0.994	0.783	0.872	0.989	0.762
Compound_872	COCCOC(=O)CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CC	0.664	0.736	0.193	0.5	0.689	0.652	0.114	0.844	0.535	0.695	0.468
Compound_873	CCCCc1ccc(cc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)Nc1ccc(cc1)CCCC	0.642	0.712	0.795	0.64	0.975	0.902	0.997	0.988	0.907	0.754	0.966
Compound_874	CCCCCCCCCCCCc1ccc(cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.753	0.664	0.795	0.651	0.963	0.902	0.998	0.992	0.895	0.986	0.965
Compound_875	CN(Cc1cc(C)c(c(c1)C)O)C	0.28	0.248	0.111	0.246	0.013	0.703	0.005	0.908	0.692	0.053	0.042
Compound_876	O=Cc1ccc(cc1)N(c1ccc(cc1)C)c1ccc(cc1)C	0.914	0.705	0.578	0.548	0.826	0.99	0.997	0.399	0.843	0.946	0.911
Compound_877	ClCc1ccccc1C(=O)Cl	0.941	0.136	0.848	0.715	0.271	0.149	0.999	0.979	0.977	0.996	0.958
Compound_878	CCCCCCCCCCCCI	0.99	0.109	0.309	0.704	0.277	0.265	0.996	0.997	0.885	1.0	0.813
Compound_879	CCOc1ccccc1C(=O)Cl	0.488	0.266	0.863	0.704	0.193	0.207	0.392	0.951	0.746	0.975	0.886
Compound_880	CCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.135	0.042	0.983	0.905	1.001	1.0	0.5
Compound_881	CCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.135	0.042	0.983	0.905	0.982	1.0	0.5
Compound_882	OC/C=C(/CCC(=C(C)C)C)\C	0.566	0.143	0.316	0.508	0.208	0.072	0.108	0.223	0.494	0.12	0.894
Compound_883	N#CC1=C(C)/C(=N\Nc2ccc(cc2C)N(=O)=O)/C(=O)NC1=O	0.652	0.571	0.684	0.458	0.488	0.646	0.48	0.963	0.422	0.308	0.877
Compound_884	CCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCC	0.102	0.083	0.004	0.213	0.025	0.171	0.131	0.011	0.329	0.094	0.247
Compound_885	CCCCCCCCn1c(C)cc2c1cccc2	0.392	0.679	0.82	0.607	0.422	0.773	0.89	0.975	0.952	0.902	0.458
Compound_886	OC(=O)c1ccccc1Nc1cccc(c1Cl)Cl	0.777	0.569	0.856	0.291	0.679	0.65	0.995	0.446	0.692	0.622	0.964
Compound_887	O=C(c1cccc(c1Br)N(=O)=O)c1ccccc1	0.989	0.634	0.763	0.693	0.584	0.731	0.99	0.993	0.52	0.999	0.876
Compound_888	CCCN(CCC(=O)OCC)CCC	0.059	0.155	0.13	0.215	0.055	0.036	0.008	0.222	0.147	0.714	0.524
Compound_889	CCOP1(=O)OCC(CO1)(CBr)CBr	0.806	0.394	0.892	0.695	0.149	0.15	0.939	0.99	0.366	0.894	0.645
Compound_890	BrCC1(CBr)COP(=O)(OC1)OC	0.831	0.386	0.639	0.695	0.149	0.15	0.939	0.998	0.516	0.526	0.713
Compound_891	CNc1ccc(cc1)N=Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)N(=O)=O	0.922	0.392	0.998	0.487	0.744	0.702	0.534	0.94	0.463	0.456	0.299
Compound_892	Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.2	0.304	0.786	0.298	0.647	0.627	0.202	0.055	0.37	0.004	0.337
Compound_893	Clc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.778	0.687	0.988	0.729	0.945	0.871	0.995	0.945	0.553	0.827	1.0
Compound_894	COC(=O)c1c(Cl)c(Oc2ccccc2)c(c(c1C#N)Cl)Cl	0.927	0.535	0.742	0.589	0.854	0.668	0.982	0.487	0.523	0.565	0.873
Compound_895	OCCS(=O)(=O)c1cccc2c1cc(N)cc2	0.408	0.418	0.627	0.569	0.392	0.694	0.909	0.448	0.345	0.01	0.224
Compound_896	O=N(=O)c1cc(Br)c(c(c1)S(=O)(=O)C)N	0.916	0.299	0.942	0.716	0.662	0.652	0.767	0.837	0.426	0.971	0.537
Compound_897	Clc1ccc(cc1)C(=O)c1ccc(cc1)c1ccc(cc1)Br	0.964	0.561	0.75	0.783	0.307	0.707	0.997	0.423	0.449	0.989	0.965
Compound_898	ClCC(C(=O)Cl)(C)C	0.931	0.096	0.402	0.694	0.196	0.082	0.997	0.998	0.767	0.973	0.941
Compound_899	CCCCCCCCCCCCCC(=O)OCCN(C)C	0.151	0.15	0.005	0.175	0.063	0.052	0.929	0.074	0.184	0.19	0.363
Compound_900	COc1ccc(c(c1OC)OC)C#N	0.847	0.166	0.896	0.65	0.447	0.239	0.391	0.058	0.896	0.438	0.719
Compound_901	N#CCCn1cccc1	0.581	0.356	0.292	0.438	0.182	0.177	0.118	0.38	0.743	0.437	0.782
Compound_902	NNC(=O)c1cccc2c1cccc2	0.69	0.645	0.992	0.467	0.078	0.85	0.88	0.81	0.592	0.553	0.297
Compound_903	COC1=CC(=O)C(=CC1=O)C1=CC(=O)C(=CC1=O)OC	0.881	0.649	0.736	0.584	0.106	0.742	0.747	0.985	0.738	0.366	0.89
Compound_904	COc1ccc(cc1)C1(CCCC1)C(=O)O	0.187	0.283	0.412	0.335	0.559	0.79	0.33	0.011	0.089	0.032	0.048
Compound_905	CC(=O)OCCN(c1cccc(c1)NC(=O)c1ccccc1)CCOC(=O)C	0.444	0.645	0.975	0.723	0.229	0.397	0.132	0.682	0.723	0.771	0.279
Compound_906	OCCN(c1cccc(c1)NC(=O)c1ccccc1)CCO	0.486	0.395	0.767	0.587	0.164	0.648	0.07	0.165	0.291	0.039	0.377
Compound_907	O=C(OC(C)(C)C)CCCC(=O)OC(C)(C)C	0.584	0.016	0.11	0.577	0.093	0.02	0.865	0.943	0.374	0.404	0.741
Compound_908	CC[n+]1c(C=CN(c2ccccc2)C(=O)C)sc2c1cccc2	0.544	0.629	0.922	0.753	0.298	0.556	0.583	0.806	0.498	0.977	0.542
Compound_909	CCC(=O)F	0.9	0.1	0.266	0.662	0.036	0.006	0.991	0.996	0.204	0.993	0.916
Compound_910	O=C(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O	0.05	0.42	0.209	0.091	0.58	0.933	0.204	0.218	0.291	0.136	0.051
Compound_911	ClCCCC(=O)c1cccs1	0.711	0.382	0.344	0.613	0.527	0.876	0.998	0.988	0.296	0.957	0.925
Compound_912	ClCCCC(=O)c1ccc(cc1)C(C)(C)C	0.934	0.147	0.416	0.679	0.368	0.898	0.691	0.982	0.331	0.951	0.779
Compound_913	CCCCCCCCCCCCCCCOC(=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_914	CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.747	0.96	0.462	0.727	0.935	0.967	0.005	0.846	0.09	0.999	0.395
Compound_915	Clc1cccc(c1)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)c1ccccc1	0.745	0.66	0.979	0.685	0.948	0.628	0.997	0.968	0.594	0.953	0.996
Compound_916	CCCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1	0.748	0.74	0.893	0.646	0.919	0.596	0.991	0.956	0.845	0.82	0.824
Compound_917	O=C(c1ccc2c(c1)C(=O)/C(=c/1\[nH]c3ccccc3cc1O)/C2=O)N(C)C	0.564	0.693	0.78	0.486	0.2	0.76	0.613	0.834	0.624	0.024	0.431
Compound_918	NNC(=O)c1ccc(cc1)C(C)(C)C	0.654	0.224	0.938	0.383	0.071	0.784	0.696	0.44	0.621	0.027	0.144
Compound_919	CCOC(=O)C1(CCN(CC1)CCC(=O)c1ccccc1)c1ccccc1	0.363	0.6	0.048	0.231	0.134	0.411	0.012	0.566	0.262	0.015	0.377
Compound_920	COc1ccc(cc1C(C)(C)C)C	0.463	0.083	0.846	0.594	0.143	0.873	0.097	0.159	0.927	0.99	0.596
Compound_921	CCS(=O)(=O)c1ccc(c(c1)N)O	0.314	0.267	0.689	0.459	0.354	0.561	0.391	0.247	0.374	0.009	0.276
Compound_922	CC1=CCC=CC1	0.847	0.416	0.506	0.549	0.097	0.008	0.933	0.92	0.947	0.999	0.524
Compound_923	CCNC(=O)c1cccnc1	0.036	0.145	0.468	0.28	0.003	0.03	0.002	0.003	0.072	0.112	0.1
Compound_924	CCCCCCCCCCCOCCCCCCCCCCC	0.95	0.079	0.176	0.615	0.094	0.338	1.0	0.913	0.879	1.0	0.849
Compound_925	O=N(=O)c1ccc(cc1N)Sc1ccccc1	0.756	0.436	0.971	0.578	0.633	0.542	0.772	0.997	0.761	0.999	0.913
Compound_926	Nc1ccc(cc1N)Sc1ccccc1	0.452	0.667	0.959	0.628	0.532	0.547	0.899	0.99	0.857	0.999	0.96
Compound_927	CCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCC	0.102	0.083	0.004	0.213	0.013	0.141	0.131	0.011	0.329	0.094	0.247
Compound_928	Cc1ccc(c(c1)C(=O)O)C(=O)O	0.315	0.08	0.18	0.252	0.089	0.075	0.873	0.076	0.657	0.135	0.155
Compound_929	O=N(=O)c1c(Cl)ncnc1Cl	0.461	0.292	0.97	0.633	0.227	0.288	0.306	0.992	0.981	0.953	0.849
Compound_930	Nc1c(N)ncnc1Cl	0.223	0.412	0.982	0.561	0.143	0.252	0.009	0.692	0.999	0.75	0.035
Compound_931	Nc1nc2c(n1Cc1ccccc1)cccc2	0.286	0.61	0.847	0.538	0.448	0.814	0.037	0.084	0.723	0.932	0.799
Compound_932	CC(N1CCNCC1)C	0.034	0.19	0.008	0.135	0.006	0.003	0.0	0.066	0.254	0.004	0.032
Compound_933	Clc1cc(=O)n(c(=O)[nH]1)C	0.22	0.401	0.078	0.409	0.21	0.028	0.825	0.012	0.645	0.039	0.7
Compound_934	ONc1ccc(cc1Cl)Cl	0.979	0.42	0.624	0.555	0.3	0.401	0.991	0.753	0.711	0.982	0.643
Compound_935	CCOc1ccc(c(c1)C=O)Br	0.628	0.212	0.625	0.71	0.585	0.659	0.674	0.81	0.495	0.99	0.86
Compound_936	NN1CCOCC1	0.069	0.232	0.294	0.485	0.029	0.056	0.007	0.158	0.42	0.027	0.119
Compound_937	Clc1ccc(nc1)N1C(=O)c2c(C1=O)nccn2	0.349	0.611	0.573	0.552	0.264	0.472	0.014	0.912	0.576	0.716	0.431
Compound_938	C=CC(=O)OC1CC(C)(C)N(C(C1)(C)C)C	0.732	0.404	0.024	0.366	0.194	0.426	0.143	0.996	0.697	0.383	0.14
Compound_939	NNc1ccc(cc1)N=O	0.872	0.417	0.993	0.677	0.145	0.756	0.98	0.959	0.839	0.833	0.529
Compound_940	NC(=Nc1ccc(cc1)N(=O)=O)N=C(N)N	0.848	0.228	0.927	0.633	0.165	0.838	0.321	0.885	0.39	0.854	0.668
Compound_941	CC(C(=O)O)OC	0.371	0.051	0.046	0.273	0.032	0.022	0.949	0.128	0.109	0.084	0.518
Compound_942	C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12	0.982	0.99	0.085	0.528	0.963	0.898	0.079	0.99	0.109	0.992	0.664
Compound_943	c1ccc(cc1)NCc1ccccn1	0.363	0.671	0.852	0.504	0.074	0.301	0.002	0.963	0.857	0.022	0.786
Compound_944	CC1CCC(CC1)C(=O)O	0.583	0.065	0.065	0.179	0.079	0.008	0.961	0.253	0.086	0.497	0.014
Compound_945	ClCCSCc1ccccc1	0.649	0.189	0.791	0.687	0.589	0.29	0.999	0.854	0.629	0.998	0.801
Compound_946	C=COC(=O)C(F)(F)F	0.899	0.052	0.752	0.67	0.318	0.045	0.99	0.998	0.415	0.998	0.942
Compound_947	BrC1CC1	0.861	0.2	0.377	0.605	0.293	0.062	0.984	0.955	0.843	1.0	0.835
Compound_948	COC(=O)C(F)F	0.876	0.037	0.16	0.506	0.145	0.014	0.952	1.0	0.792	0.927	0.836
Compound_949	CC(=O)C(=Cc1ccccc1)C(=O)C	0.951	0.444	0.831	0.603	0.072	0.384	0.905	0.949	0.802	0.971	0.945
Compound_950	Clc1ccc2c(c1)c(=O)[nH]s2	0.25	0.721	0.798	0.484	0.059	0.452	0.971	0.101	0.79	0.993	0.731
Compound_951	CSC(=N)N	0.284	0.132	0.345	0.496	0.151	0.138	0.032	0.411	0.466	0.774	0.369
Compound_952	O=N(=O)c1ccccc1S(=O)(=O)F	0.938	0.402	0.914	0.703	0.362	0.246	0.982	0.98	0.56	0.927	0.634
Compound_953	Nc1nc(CCCCc2nc(N)nc(n2)N)nc(n1)N	0.389	0.579	0.693	0.47	0.148	0.525	0.005	0.115	0.854	0.263	0.402
Compound_954	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C	0.777	0.91	0.042	0.161	0.84	0.848	0.031	0.889	0.029	0.992	0.064
Compound_955	CCOC(=O)C#CC	0.762	0.151	0.826	0.604	0.076	0.38	0.997	0.241	0.527	0.803	0.754
Compound_956	CCCCOc1ccc(cc1)N	0.708	0.307	0.874	0.66	0.457	0.859	0.898	0.941	0.765	0.368	0.733
Compound_957	CCCC(=O)Oc1c[nH]c2c1cccc2	0.479	0.546	0.82	0.548	0.427	0.561	0.092	0.784	0.246	0.229	0.637
Compound_958	O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2	0.902	0.656	0.89	0.627	0.955	0.969	0.967	0.873	0.887	0.922	1.002
Compound_959	Clc1ccc(cc1)Cc1ccccn1	0.11	0.607	0.668	0.601	0.236	0.602	0.004	0.917	0.802	0.608	0.549
Compound_960	OCCOCCOCCOCCOCCOCC	0.628	0.118	0.285	0.488	0.122	0.214	0.252	0.151	0.208	0.895	0.629
Compound_961	O=C(C(=O)O)C1CCCCC1	0.706	0.091	0.054	0.215	0.042	0.036	0.955	0.44	0.066	0.288	0.118
Compound_962	COC1C(OC)N(C(=O)N1COC)COC	0.106	0.376	0.128	0.405	0.09	0.027	0.003	0.276	0.454	0.774	0.537
Compound_963	C1COC(O1)CCc1ccccc1	0.622	0.179	0.364	0.559	0.053	0.543	0.999	0.385	0.34	0.971	0.522
Compound_964	BrCC1OCCO1	0.779	0.146	0.46	0.517	0.106	0.145	0.971	0.966	0.373	0.99	0.911
Compound_965	O=CCCC1CCCCC1	0.972	0.089	0.259	0.462	0.08	0.407	0.987	0.87	0.733	0.999	0.653
Compound_966	ClCCC1OCCO1	0.833	0.157	0.204	0.636	0.186	0.297	0.998	0.965	0.412	0.986	0.934
Compound_967	CC(=O)Nc1ccc(c(c1)C(=O)[O-])N(=O)=O	0.819	0.237	0.304	0.433	0.042	0.231	0.209	0.949	0.488	0.953	0.208
Compound_968	Oc1ccc(c(c1)O)c1ccc(cc1O)O	0.976	0.806	0.937	0.833	0.825	0.855	0.938	0.982	0.774	0.533	0.435
Compound_969	CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O	0.746	0.052	0.101	0.212	0.154	0.055	0.914	0.282	0.096	0.509	0.268
Compound_970	CCCCCCCCCCC(C(=O)O)C(=O)O	0.746	0.052	0.101	0.212	0.121	0.019	0.545	0.282	0.096	0.509	0.268
Compound_971	COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O	0.82	0.913	0.911	0.672	0.9	0.719	0.953	0.724	0.809	0.167	0.94
Compound_972	CC(=C)I	0.917	0.425	0.428	0.637	0.227	0.08	0.99	0.993	0.763	1.0	0.798
Compound_973	ClC(c1ccccn1)Cl	0.184	0.198	0.797	0.593	0.366	0.422	0.127	0.882	0.808	0.938	0.311
Compound_974	ClCc1ccc2c(n1)cccc2	0.756	0.554	0.946	0.597	0.907	0.569	0.944	0.937	0.987	0.64	0.979
Compound_975	C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C	0.993	0.542	0.176	0.576	0.841	0.864	0.582	0.875	0.724	0.996	0.661
Compound_976	COc1ccc2c(c1)cc([nH]2)C(=O)O	0.377	0.541	0.627	0.349	0.685	0.664	0.902	0.043	0.796	0.088	0.832
Compound_977	CCCCCC[NH+](C)C	0.096	0.238	0.217	0.45	0.015	0.04	0.001	0.86	0.643	0.49	0.335
Compound_978	CN(CCN1CCOCC1)C	0.067	0.254	0.004	0.089	0.017	0.006	0.001	0.5	0.213	0.015	0.048
Compound_979	O=C1OCc2c(C1)cccc2	0.213	0.411	0.734	0.532	0.085	0.059	0.986	0.87	0.566	0.918	0.777
Compound_980	COc1cc(CC(=O)O)cc(c1O)OC	0.121	0.138	0.095	0.318	0.727	0.045	0.891	0.012	0.428	0.311	0.05
Compound_981	N#Cc1ccc(c(c1)C#N)Cl	0.963	0.165	0.786	0.649	0.753	0.143	0.981	0.878	0.882	0.994	0.918
Compound_982	N#CCCC1OCCO1	0.897	0.201	0.123	0.521	0.232	0.272	0.976	0.934	0.394	0.787	0.921
Compound_983	NCCCC1OCCO1	0.193	0.229	0.033	0.33	0.021	0.129	0.004	0.002	0.26	0.044	0.104
Compound_984	OC(=O)c1cccc(c1N)C	0.159	0.303	0.432	0.26	0.132	0.205	0.971	0.032	0.688	0.014	0.486
Compound_985	CCCC(=O)c1ccc(cc1O)O	0.93	0.251	0.546	0.617	0.736	0.899	0.186	0.343	0.288	0.5	0.106
Compound_986	NNc1ccc(cc1)S(=O)(=O)N	0.108	0.141	0.004	0.244	0.194	0.505	0.07	0.004	0.367	0.007	0.348
Compound_987	NCc1cccc(c1OC)OC	0.151	0.093	0.577	0.53	0.01	0.067	0.046	0.004	0.494	0.025	0.115
Compound_988	CCSCSCC	0.672	0.149	0.741	0.512	0.352	0.196	0.968	0.132	0.411	1.0	0.821
Compound_989	O=Cc1ccc(cc1)OCc1ccccc1	0.826	0.764	0.407	0.677	0.556	0.967	0.994	0.502	0.819	0.635	0.937
Compound_990	BrC1CCC1	0.876	0.152	0.401	0.638	0.383	0.575	0.995	0.968	0.601	0.999	0.652
Compound_991	NCCCP(=O)(OCC)OCC	0.231	0.11	0.184	0.377	0.27	0.26	0.002	0.001	0.139	0.014	0.198
Compound_992	OCCNc1nc(NCCO)nc(n1)NCCO	0.202	0.298	0.34	0.297	0.03	0.023	0.0	0.146	0.641	0.005	0.458
Compound_993	CCCCCCN=C=S	0.836	0.078	0.498	0.567	0.021	0.558	0.599	0.901	0.944	0.999	0.905
Compound_994	OC1OC2OC(O)C(OC2OC1O)O	0.517	0.369	0.1	0.49	0.069	0.379	0.054	0.362	0.554	0.652	0.169
Compound_995	C1COC(O1)CC1OCCO1	0.838	0.166	0.292	0.523	0.077	0.169	0.696	0.727	0.342	0.989	0.745
Compound_996	C1COC(O1)c1ccc2c(c1)OCO2	0.472	0.349	0.978	0.569	0.4	0.41	0.988	0.301	0.387	0.99	0.844
Compound_997	CSc1nc(SC)nc(n1)Cl	0.755	0.323	0.597	0.578	0.213	0.092	0.605	0.363	0.777	0.214	0.133
Compound_998	OC(=O)Cc1c(C)cc(cc1C)C	0.025	0.079	0.267	0.23	0.023	0.009	0.978	0.031	0.645	0.128	0.051
Compound_999	CN(CC(=O)O)CC(=O)O	0.052	0.058	0.009	0.093	0.05	0.001	0.002	0.93	0.297	0.003	0.091
Compound_1000	S=C=NC12CC3CC(C2)CC(C1)C3	0.969	0.42	0.124	0.448	0.134	0.941	0.571	0.861	0.338	0.976	0.927