Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCCCCCCCCc1ccc(c(c1)CCCCCCCCC)O	0.842	0.287	0.404	0.583	0.434	0.978	0.27	0.97	0.932	0.987	0.707
Compound_2	CCOC(=O)C1(CCN(CC1)C)c1ccccc1	0.276	0.53	0.019	0.189	0.019	0.042	0.0	0.035	0.196	0.01	0.148
Compound_3	COCC(=O)O	0.43	0.031	0.047	0.199	0.032	0.044	0.78	0.524	0.203	0.06	0.299
Compound_4	CCCC(C1(CC=C)C(=O)NC(=S)NC1=O)C	0.212	0.488	0.107	0.394	0.084	0.271	0.003	0.937	0.406	0.897	0.361
Compound_5	Oc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C	0.331	0.792	0.187	0.304	0.536	0.879	0.005	0.695	0.219	0.03	0.66
Compound_6	OS(=O)(=O)c1ccccc1	0.851	0.311	0.855	0.375	0.382	0.296	0.978	0.086	0.496	0.551	0.043
Compound_7	SC(=S)N(Cc1ccccc1)Cc1ccccc1	0.404	0.522	0.119	0.338	0.057	0.984	0.744	0.002	0.781	0.997	0.364
Compound_8	C[C@@H](N(CC#C)C)Cc1ccccc1	0.037	0.334	0.064	0.036	0.012	0.403	0.001	0.006	0.428	0.059	0.115
Compound_9	CC1CC(OC(=O)c2ccccc2O)CC(C1)(C)C	0.749	0.607	0.054	0.582	0.792	0.774	0.434	0.059	0.15	0.919	0.399
Compound_10	CCC(C#CC(CC)(O)C)(O)C	0.59	0.185	0.136	0.53	0.124	0.841	0.811	0.305	0.458	0.538	0.641
Compound_11	OCCSCCO	0.428	0.098	0.086	0.458	0.143	0.063	0.781	0.178	0.216	0.396	0.75
Compound_12	CCCOP(=O)(Oc1ccc(cc1)SC)OCCC	0.632	0.506	0.909	0.679	0.223	0.188	0.982	0.101	0.298	0.942	0.546
Compound_13	FC(C(C(F)(F)C)(F)F)(CCSSCCC(C(C(F)(F)C)(F)F)(F)F)F	0.921	0.184	0.552	0.657	0.609	0.152	0.998	0.876	0.611	0.998	0.736
Compound_14	OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O	0.712	0.319	0.01	0.309	0.437	0.211	0.167	0.001	0.269	0.109	0.5
Compound_15	COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C	0.54	0.729	0.995	0.732	0.828	0.731	0.866	0.827	0.402	0.986	0.684
Compound_16	COC(=O)C(c1ccc(cc1)CCCCON1CCC(CC1)C(c1ccc(cc1)O)c1ccccc1)(C)C	0.223	0.572	0.089	0.564	0.965	0.994	0.444	0.616	0.263	0.42	0.679
Compound_17	CCC(c1ccccc1)C(=O)OCCOCCN(CC)CC	0.096	0.462	0.023	0.157	0.044	0.009	0.097	0.016	0.109	0.299	0.056
Compound_18	CCCCCCCCCCCCCCN	0.321	0.023	0.057	0.403	0.031	0.069	0.003	0.033	0.773	0.955	0.223
Compound_19	CCCCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccccc1)c1ccccc1	0.878	0.609	0.766	0.776	0.939	0.801	0.682	0.989	0.658	0.182	0.81
Compound_20	ClC(C(c1ccccc1Cl)c1ccc(cc1)Cl)Cl	0.784	0.384	0.581	0.448	0.96	0.94	0.953	0.965	0.416	1.0	0.879
Compound_21	CCCCC(OCCCC)(OCCCC)OCCCC	0.767	0.049	0.208	0.614	0.115	0.255	0.999	0.952	0.723	0.998	0.5
Compound_22	C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.132	0.736	0.932	0.879	0.76	0.898	0.006	0.921	0.351	0.986	0.619
Compound_23	COC(=O)C[C@H]1[C@@]2(C)[C@@H](OC(=O)C(=CC)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C	0.84	0.93	0.468	0.574	0.738	0.664	0.982	0.98	0.567	0.852	0.836
Compound_24	O=c1[nH]c(=O)[nH]c(=O)[nH]1	0.549	0.188	0.214	0.419	0.377	0.07	0.032	0.037	0.791	0.082	0.505
Compound_25	CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOCCCC	0.909	0.03	0.173	0.7	0.107	0.198	0.999	0.696	0.492	0.996	0.891
Compound_26	CCC(N(=O)=O)CN1CCOCC1	0.095	0.326	0.047	0.22	0.058	0.128	0.003	0.44	0.315	0.182	0.49
Compound_27	OCC#CCO	0.824	0.23	0.275	0.473	0.05	0.483	0.942	0.715	0.482	0.352	0.727
Compound_28	CCCCCCCCCCCCCCCCCCN	0.321	0.023	0.057	0.403	0.045	0.317	0.403	0.033	0.773	0.955	0.223
Compound_29	CCc1cc(CC)c(c(c1N)C)N	0.565	0.238	0.857	0.441	0.141	0.248	0.865	0.525	0.935	0.946	0.351
Compound_30	ClCC(OP(=O)(OC(CCl)C)OC(CCl)C)C	0.944	0.365	0.616	0.685	0.188	0.103	0.998	0.999	0.664	0.967	0.716
Compound_31	CC1(OCCO1)C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC1(C2)OCCO1	0.917	0.841	0.552	0.574	0.958	0.95	0.6	0.766	0.434	0.997	0.583
Compound_32	OC(COc1ccc(c2c1cccc2)O)CNC(C)C	0.016	0.546	0.061	0.145	0.463	0.054	0.326	0.001	0.239	0.056	0.056
Compound_33	CCOC(=O)CC(c1ccccc1)N	0.334	0.211	0.375	0.661	0.01	0.062	0.048	0.103	0.204	0.027	0.133
Compound_34	CC1CCC2C31CCC(C(C3)C2(C)C)(C)O	0.917	0.673	0.037	0.43	0.482	0.194	0.051	0.53	0.361	0.944	0.367
Compound_35	CC1(CC)N(Cl)C(=O)N(C1=O)Cl	0.39	0.375	0.167	0.616	0.073	0.087	0.461	0.986	0.411	0.531	0.575
Compound_36	O=CC(CN1CCOCC1)(C)C	0.048	0.29	0.07	0.117	0.045	0.2	0.002	0.136	0.255	0.036	0.123
Compound_37	Nc1ccc(c(c1)N)O	0.595	0.539	0.975	0.616	0.288	0.308	0.915	0.976	0.872	0.685	0.921
Compound_38	ClC(C(=O)O)COCc1ccccc1	0.368	0.153	0.116	0.439	0.451	0.094	0.761	0.895	0.491	0.324	0.446
Compound_39	COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1	0.648	0.559	0.885	0.524	0.093	0.098	0.942	0.049	0.499	0.478	0.145
Compound_40	O=C=Nc1cccc(c1)C(F)(F)F	0.764	0.575	0.934	0.766	0.363	0.191	0.998	0.9	0.53	0.761	0.84
Compound_41	O=C(c1ccc(c(c1)C(=O)N)O)CN(Cc1ccccc1)Cc1ccccc1	0.165	0.579	0.147	0.221	0.179	0.818	0.113	0.029	0.388	0.017	0.276
Compound_42	OCCC#N	0.763	0.153	0.054	0.484	0.144	0.095	0.844	0.52	0.383	0.063	0.816
Compound_43	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C	0.927	0.838	0.15	0.513	0.951	0.898	0.814	0.11	0.945	0.283	0.985
Compound_44	CCOc1ccc2c(c1)C(=CC(N2)(C)C)C	0.053	0.6	0.981	0.414	0.55	0.846	0.084	0.981	0.318	0.974	0.961
Compound_45	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.978	1.0	0.212	0.807	0.947	0.908	0.037	0.922	0.191	0.999	0.371
Compound_46	CN(CCCN(CC(O)C)CC(O)C)C	0.06	0.09	0.004	0.106	0.032	0.02	0.003	0.047	0.193	0.014	0.18
Compound_47	O=C(Oc1ccc(cc1)N(=O)=O)OCc1cncs1	0.773	0.622	0.825	0.653	0.372	0.808	0.286	0.253	0.193	0.53	0.57
Compound_48	O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2	0.052	0.49	0.135	0.232	0.013	0.145	0.047	0.015	0.369	0.207	0.285
Compound_49	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.701	0.683	0.996	0.741	0.89	0.87	0.915	0.728	0.491	0.969	0.663
Compound_50	CCN(CC)O	0.205	0.127	0.376	0.52	0.031	0.069	0.008	0.205	0.624	0.593	0.688
Compound_51	Clc1cnc(c(c1Cl)Cl)Cl	0.556	0.225	0.951	0.58	0.161	0.435	0.36	0.847	0.975	0.968	0.198
Compound_52	OCC[N](CCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O)(C)C	0.22	0.388	0.951	0.58	0.494	0.423	0.803	0.847	0.388	0.051	0.545
Compound_53	O=C1CCC2(C(C1)CCC1C2CCC2(C1CC=C2)C)C	0.994	0.865	0.168	0.64	0.905	0.331	0.269	0.583	0.344	0.999	0.864
Compound_54	COc1ncnc(c1)NS(=O)(=O)c1ccc(cc1)N	0.053	0.171	0.064	0.085	0.093	0.35	0.002	0.018	0.067	0.001	0.084
Compound_55	Brc1cc(Cl)c2c(c1)C(=O)C(=c1oc(=O)c3c([nH]1)c(Br)cc(c3)Br)N2	0.626	0.676	0.988	0.613	0.648	0.652	0.998	0.559	0.456	0.341	0.584
Compound_56	COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2	0.153	0.606	0.831	0.355	0.313	0.677	0.003	0.072	0.472	0.003	0.191
Compound_57	Oc1ccc(cc1)C1(CC(C)CC(C1)(C)C)c1ccc(c(c1)O)O	0.985	0.684	0.463	0.501	0.988	0.828	0.807	0.918	0.192	0.968	0.792
Compound_58	CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C	0.899	0.689	0.281	0.579	0.971	0.621	0.306	0.975	0.596	0.984	0.893
Compound_59	CCCCOC(=O)C=CC(=O)OCCCC	0.954	0.061	0.216	0.803	0.751	0.354	0.998	0.989	0.857	0.994	0.918
Compound_60	CCCCC(COC(=O)c1cc(Br)c(c(c1Br)Br)Br)CC	0.931	0.218	0.949	0.615	0.616	0.243	0.993	0.901	0.429	0.999	0.62
Compound_61	CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1	0.33	0.646	0.527	0.649	0.517	0.577	0.011	0.241	0.34	0.188	0.902
Compound_62	CN1COCN(C1=N)Cc1cnc(s1)Cl	0.188	0.473	0.513	0.526	0.075	0.675	0.034	0.374	0.484	0.153	0.349
Compound_63	O=CCC(CC(C)(C)C)C	0.905	0.047	0.144	0.366	0.064	0.241	0.958	0.314	0.628	0.965	0.794
Compound_64	O=C(Nc1ccc(cc1C)C)CC(=O)C	0.434	0.281	0.874	0.486	0.096	0.4	0.672	0.091	0.472	0.394	0.187
Compound_65	CCOC(=O)C(=O)OCC	0.712	0.044	0.577	0.625	0.024	0.037	0.906	0.215	0.148	0.894	0.866
Compound_66	CCOC(=O)c1ccccc1S(=O)(=O)N=C=O	0.475	0.403	0.987	0.713	0.072	0.531	0.525	0.487	0.118	0.205	0.208
Compound_67	COc1c(OC)cccc1OC	0.861	0.121	0.808	0.576	0.336	0.023	0.98	0.039	0.965	0.821	0.484
Compound_68	COc1c(I)cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O	0.424	0.551	0.082	0.537	0.512	0.684	0.025	0.012	0.47	0.098	0.397
Compound_69	CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O	0.784	0.564	0.204	0.437	0.235	0.652	0.936	0.759	0.372	0.136	0.213
Compound_70	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(cc1)c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1	0.962	0.658	0.964	0.8	0.983	0.551	0.981	0.977	0.817	0.716	0.767
Compound_71	CCCC[N+](CCCC)(CCCC)C	0.299	0.812	0.038	0.627	0.028	0.08	0.01	0.377	0.708	0.099	0.254
Compound_72	FCSC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.505	0.99	0.782	0.976	0.873	0.905	0.049	0.434	0.206	0.454	0.208
Compound_73	COCCOC(=O)C(=C)C#N	0.991	0.207	0.306	0.652	0.74	0.127	0.992	0.991	0.62	0.887	0.878
Compound_74	CC1=C(C)C(c2c1cccc2)C	0.505	0.454	0.766	0.602	0.189	0.03	0.814	0.85	0.752	0.998	0.915
Compound_75	OC(=O)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.887	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_76	OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.964	0.078	0.329	0.631	0.401	0.12	0.984	0.116	0.035	0.412	0.875
Compound_77	Nc1cnn(c(=O)c1Cl)c1ccc(cc1)C(F)(F)F	0.301	0.532	0.602	0.502	0.883	0.691	0.904	0.477	0.88	0.004	0.29
Compound_78	CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1	0.449	0.549	0.643	0.52	0.131	0.754	0.649	0.587	0.162	0.113	0.7
Compound_79	OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O	0.007	0.364	0.005	0.196	0.008	0.012	0.0	0.034	0.111	0.076	0.016
Compound_80	FC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl	0.053	0.289	0.037	0.222	0.634	0.348	0.013	0.11	0.388	0.358	0.222
Compound_81	NC(=O)C=C	0.436	0.082	0.066	0.395	0.125	0.032	0.917	0.897	0.754	0.952	0.688
Compound_82	CC(c1ccc(cc1)c1ccc(cc1)C(C)C)C	0.893	0.46	0.806	0.769	0.269	0.361	0.987	0.86	0.683	0.991	0.779
Compound_83	CCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(nc(n2)N(CC)CC)Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)CC	0.806	0.569	0.888	0.355	0.835	0.644	0.973	0.378	0.48	0.666	0.5
Compound_84	Oc1c(cccc1c1ccccc1)c1ccccc1	0.95	0.75	0.899	0.828	0.85	0.97	0.863	0.978	0.884	0.928	0.778
Compound_85	Clc1ccc2c(c1)C(=NC(C(=N2)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1	0.496	0.712	0.319	0.423	0.692	0.619	0.242	0.055	0.338	0.819	0.759
Compound_86	N#Cc1ccccc1Cl	0.976	0.127	0.768	0.672	0.646	0.07	0.996	0.876	0.897	0.994	0.891
Compound_87	COC(=O)NS(=O)(=O)c1ccc(cc1)N	0.066	0.167	0.024	0.169	0.126	0.23	0.031	0.018	0.16	0.007	0.184
Compound_88	COc1c(Br)cc(c(c1Br)C)N(=O)=O	0.904	0.3	0.861	0.72	0.624	0.661	0.998	0.887	0.444	0.991	0.901
Compound_89	CCCCCC=CCC=CCC=CCCCCC(=O)O	0.733	0.019	0.12	0.1	0.409	0.016	0.982	0.101	0.129	0.98	0.253
Compound_90	CCc1c(Cl)cc(c(c1Cl)[O-])N(=O)=O	0.832	0.211	0.726	0.637	0.748	0.512	0.998	0.973	0.634	0.998	0.93
Compound_91	COP(=S)(Oc1cc(Cl)c(cc1Cl)I)OC	0.967	0.556	0.968	0.782	0.743	0.543	0.977	0.982	0.653	0.99	0.918
Compound_92	OCC(COCC(CO)O)O	0.672	0.145	0.039	0.391	0.083	0.193	0.021	0.002	0.157	0.629	0.236
Compound_93	ClC(=O)C(Cl)(Cl)Cl	0.913	0.079	0.407	0.661	0.583	0.225	0.959	0.992	0.156	0.999	0.987
Compound_94	CC[N+](CCOC(=O)C(c1ccccc1)(c1ccccc1)O)(CC)C	0.024	0.537	0.054	0.58	0.144	0.085	0.003	0.003	0.199	0.0	0.088
Compound_95	Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br	0.983	0.704	0.882	0.743	0.674	0.673	0.998	0.826	0.48	0.999	0.995
Compound_96	O=C1C=CCCC1(N)c1ccccc1Cl	0.269	0.357	0.151	0.631	0.134	0.499	0.331	0.089	0.527	0.3	0.482
Compound_97	Clc1ccc(c2c1cccn2)O	0.772	0.751	0.865	0.483	0.511	0.642	0.101	0.51	0.886	0.996	0.989
Compound_98	CCCCN(C=O)CCCC	0.319	0.121	0.272	0.559	0.021	0.377	0.009	0.602	0.741	0.985	0.534
Compound_99	C1CNNCCO1	0.211	0.246	0.306	0.488	0.187	0.261	0.001	0.354	0.477	0.048	0.433
Compound_100	CCOC(=O)C(Cl)(Cl)Cl	0.881	0.041	0.847	0.722	0.071	0.118	0.993	0.942	0.305	0.975	0.967
Compound_101	CN1C(=O)CN=C(c2c1ccc(c2)N(=O)=O)c1ccccc1	0.8	0.679	0.689	0.701	0.126	0.777	0.958	0.041	0.95	0.153	0.087
Compound_102	O=C(C(=C)C)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.996	0.076	0.37	0.8	0.839	0.117	0.999	0.973	0.521	0.99	0.953
Compound_103	COP(=O)(OC(C(Br)(Cl)Cl)Br)OC	0.952	0.222	0.706	0.697	0.106	0.292	0.969	0.989	0.417	0.884	0.918
Compound_104	C=CC(=O)OCCN(S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C	0.441	0.254	0.498	0.859	0.815	0.31	0.984	0.996	0.365	0.942	0.678
Compound_105	Cc1ccc(c(c1)N(=O)=O)N(=O)=O	0.964	0.235	0.843	0.643	0.494	0.021	0.997	0.982	0.844	0.999	0.917
Compound_106	CCCCCCCCCc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)CCCCCCCCC	0.788	0.585	0.243	0.581	0.775	0.987	0.08	0.953	0.977	0.997	0.875
Compound_107	COc1ccc(cc1)Cn1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)Cc1ccc(cc1)OC	0.444	0.778	0.904	0.694	0.549	0.954	0.841	0.227	0.424	0.076	0.5
Compound_108	Clc1cccc(c1Nc1ccccc1)Cl	0.949	0.59	0.951	0.615	0.692	0.603	0.999	0.982	0.693	0.999	0.921
Compound_109	BrCC1CCC1	0.905	0.081	0.299	0.608	0.366	0.576	0.984	0.885	0.522	1.0	0.885
Compound_110	CCCCP(CCCC)CCCC	0.761	0.265	0.294	0.561	0.841	0.404	0.981	0.905	0.938	1.0	0.89
Compound_111	Clc1ccc(c(c1)C)C	0.894	0.137	0.833	0.646	0.34	0.112	0.991	0.835	0.776	0.996	0.102
Compound_112	Cc1cc(C)[nH]c(=O)n1	0.194	0.304	0.547	0.456	0.148	0.036	0.392	0.091	0.789	0.019	0.258
Compound_113	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC	0.952	0.943	0.023	0.458	0.945	0.955	0.062	0.896	0.128	0.966	0.911
Compound_114	CC(=O)c1cn(nc1I)C(C)C	0.579	0.471	0.803	0.58	0.142	0.27	0.009	0.314	0.713	0.311	0.582
Compound_115	COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.934	0.093	0.919	0.675	0.156	0.036	0.995	0.682	0.303	0.993	0.937
Compound_116	CCCCc1c(=O)nc([nH]c1C)NCC	0.151	0.428	0.075	0.385	0.039	0.065	0.0	0.27	0.407	0.322	0.468
Compound_117	CCCCCCCC=O	0.967	0.039	0.268	0.536	0.06	0.333	0.998	0.966	0.789	1.0	0.857
Compound_118	Cc1ccccc1N1CCN(CC1)CCc1nnc2n1CCCC2	0.253	0.715	0.099	0.208	0.129	0.803	0.135	0.267	0.511	0.006	0.073
Compound_119	CCCCCC[C@H](CC=CCCCCCCCC(=O)O)O	0.962	0.052	0.057	0.093	0.403	0.075	0.97	0.696	0.057	0.943	0.105
Compound_120	OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C	0.036	0.231	0.131	0.206	0.093	0.254	0.001	0.011	0.079	0.015	0.349
Compound_121	CCCOC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl	0.576	0.099	0.609	0.438	0.788	0.645	0.963	0.609	0.423	0.686	0.395
Compound_122	CCCCCCCCCCCC	0.993	0.047	0.309	0.578	0.128	0.048	0.996	0.989	1.0	1.0	0.819
Compound_123	COc1cc(c(cc1N=NC(C(=O)Nc1cc(OC)c(cc1OC)Cl)C(=O)C)OC)S(=O)(=O)Nc1ccccc1	0.433	0.414	0.933	0.575	0.703	0.65	0.512	0.689	0.392	0.986	0.471
Compound_124	COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1	0.053	0.753	0.975	0.733	0.142	0.874	0.028	0.994	0.123	0.038	0.927
Compound_125	COc1cc(C=CC(=O)C=Cc2ccc(c(c2)OC)OC)ccc1OC	0.783	0.572	0.911	0.798	0.585	0.843	0.99	0.549	0.709	0.867	0.947
Compound_126	NCCCCN	0.103	0.035	0.052	0.35	0.012	0.009	0.001	0.003	0.418	0.067	0.267
Compound_127	CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.49	0.39	0.265	0.431	0.072	0.529	0.121	0.033	0.411	0.103	0.407
Compound_128	CCCCCCCCCCCCCCCC(C(=O)O)C	0.754	0.01	0.072	0.2	0.11	0.02	0.992	0.226	0.077	0.854	0.358
Compound_129	C=CCOc1c(Br)cc(cc1Br)Br	0.906	0.417	0.934	0.721	0.668	0.714	0.998	0.973	0.323	0.997	0.791
Compound_130	Brc1c(OCCOc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.571	0.479	0.753	0.648	0.647	0.652	0.998	0.845	0.338	0.992	0.973
Compound_131	CC(CCC(O)(C)C)(O)C	0.72	0.055	0.055	0.493	0.071	0.033	0.886	0.179	0.389	0.153	0.36
Compound_132	CCCS(=O)(=O)c1ccc2c(c1)[nH]c(n2)N=C(OC)O	0.381	0.52	0.132	0.381	0.494	0.666	0.016	0.027	0.363	0.12	0.629
Compound_133	OC1CCC(CC1)c1cccc(c1)C1CCCCC1	0.703	0.214	0.152	0.514	0.5	0.885	0.426	0.304	0.358	0.915	0.139
Compound_134	C=CS(=O)(=O)CC(=O)NCCCNC(=O)CS(=O)(=O)C=C	0.072	0.139	0.033	0.387	0.14	0.069	0.002	0.993	0.428	0.238	0.346
Compound_135	CC(=C)c1ccccc1	0.966	0.584	0.661	0.552	0.055	0.06	0.997	0.905	0.942	0.998	0.705
Compound_136	O=S(=O)(n1cccc1)c1ccccc1	0.354	0.385	0.755	0.562	0.099	0.481	0.502	0.052	0.763	0.614	0.295
Compound_137	CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1	0.132	0.493	0.001	0.062	0.291	0.095	0.014	0.023	0.064	0.842	0.229
Compound_138	CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C	0.456	0.48	0.236	0.474	0.209	0.468	0.351	0.794	0.337	0.144	0.318
Compound_139	O=CC(=CCOC(=O)C)C	0.891	0.113	0.577	0.631	0.261	0.259	0.994	0.998	0.923	0.988	0.983
Compound_140	CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1	0.053	0.68	0.016	0.063	0.281	0.594	0.017	0.017	0.529	0.016	0.217
Compound_141	OCC(=O)O	0.422	0.048	0.026	0.201	0.048	0.073	0.554	0.708	0.171	0.024	0.336
Compound_142	O=C1CC[C@@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.993	1.0	0.086	0.651	0.924	0.962	0.013	0.941	0.18	0.999	0.401
Compound_143	CCCCCCCCCCCC(=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)CCCCCCCCCCC	0.574	0.725	0.932	0.63	0.935	0.939	0.977	0.938	0.511	0.457	0.669
Compound_144	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F	0.856	0.47	0.979	0.821	0.876	0.898	0.995	0.983	0.479	0.401	0.95
Compound_145	Nc1cc(Cl)c(cc1S(=O)(=O)O)Cl	0.474	0.329	0.996	0.391	0.694	0.651	0.637	0.908	0.446	0.164	0.196
Compound_146	FC1(F)C(F)(F)C(C1(F)F)(F)F	0.944	0.197	0.726	0.624	0.555	0.574	0.974	0.629	0.524	0.999	0.603
Compound_147	OC(=O)c1ccccc1C	0.57	0.078	0.196	0.301	0.103	0.04	0.99	0.046	0.494	0.43	0.092
Compound_148	CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	0.138	0.514	0.03	0.197	0.26	0.458	0.016	0.152	0.354	0.795	0.231
Compound_149	OCC(COc1cc(C)c(c(c1)Br)Br)O	0.232	0.169	0.184	0.511	0.697	0.65	0.085	0.634	0.275	0.957	0.413
Compound_150	CCc1cc(Cl)cc2c1oc1c2c(Cl)cc(c1)Cl	0.457	0.619	0.93	0.69	0.661	0.762	0.472	0.89	0.56	0.998	0.948
Compound_151	Clc1ccc2c(c1)n[nH]n2	0.429	0.529	0.696	0.465	0.44	0.295	0.979	0.181	0.994	0.355	0.512
Compound_152	O=CCC(CCOC(=O)C)C	0.725	0.016	0.145	0.562	0.068	0.181	0.994	0.277	0.695	0.697	0.816
Compound_153	O=N(=O)c1cccc(c1O)c1ccccc1	0.943	0.716	0.911	0.79	0.89	0.835	0.993	0.997	0.799	0.974	0.954
Compound_154	CCOc1ccc2c(c1C(=O)NC1C(=O)N3C1SC(C3C(=O)O)(C)C)cccc2	0.115	0.303	0.008	0.258	0.332	0.104	0.404	0.868	0.381	0.74	0.21
Compound_155	IC(C(=O)N)I	0.239	0.151	0.034	0.307	0.142	0.245	0.088	0.708	0.463	0.795	0.616
Compound_156	COc1ccc(cc1)C(N)C	0.364	0.094	0.552	0.663	0.01	0.683	0.009	0.003	0.489	0.572	0.15
Compound_157	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O)C	0.511	0.795	0.017	0.138	0.174	0.189	0.005	0.07	0.026	0.025	0.493
Compound_158	N=C(c1ccccc1)c1ccccc1	0.918	0.666	0.763	0.537	0.171	0.499	0.985	0.953	0.953	0.984	0.939
Compound_159	CCCCCCO	0.767	0.03	0.113	0.556	0.021	0.032	0.953	0.494	0.142	0.901	0.571
Compound_160	CC(C(C(=O)Nc1cc(Cl)cc(c1)Cl)(O)C)C(=O)O	0.48	0.534	0.486	0.539	0.586	0.165	0.764	0.389	0.432	0.205	0.402
Compound_161	CCC(c1ccc(cc1)O)(c1ccc(cc1)O)CC	0.962	0.778	0.597	0.629	0.967	0.99	0.969	0.949	0.69	0.812	0.958
Compound_162	CC(=O)NCO	0.072	0.059	0.03	0.279	0.015	0.013	0.003	0.029	0.436	0.002	0.374
Compound_163	Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F	0.829	0.516	0.98	0.835	0.949	0.705	0.934	0.992	0.408	0.552	0.776
Compound_164	COc1ccc(cc1Br)Br	0.972	0.161	0.866	0.734	0.662	0.712	0.993	0.182	0.457	0.992	0.856
Compound_165	CCCCn1nnc(n1)c1c(C#N)c(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.657	0.614	0.757	0.674	0.749	0.595	0.995	0.822	0.885	0.029	0.793
Compound_166	CCOCC(OCC)C	0.715	0.058	0.653	0.533	0.082	0.054	0.99	0.233	0.321	0.993	0.887
Compound_167	O=C(CS(=O)(=O)O)Nc1c(C)cccc1C	0.153	0.439	0.179	0.346	0.077	0.284	0.208	0.012	0.423	0.015	0.223
Compound_168	CCC(=O)C=CC1=C(C)CCCC1(C)C	1.002	0.201	0.849	0.717	0.471	0.549	0.839	0.879	0.542	1.0	0.919
Compound_169	O=C1NOCC1N=Cc1ccc(cc1)C=NC1CONC1=O	0.222	0.415	0.92	0.502	0.122	0.395	0.03	0.025	0.363	0.733	0.531
Compound_170	CN(CCc1ccccc1)CCc1ccccc1	0.043	0.294	0.065	0.04	0.048	0.705	0.291	0.007	0.572	0.054	0.069
Compound_171	COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C	0.339	0.281	0.171	0.284	0.043	0.025	0.391	0.037	0.218	0.009	0.122
Compound_172	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Cl)Cl	0.882	0.519	0.824	0.764	0.957	0.422	0.879	0.162	0.319	0.908	0.087
Compound_173	CC(=O)Nc1ccc(cc1)C=NNC(=S)N	0.514	0.298	0.937	0.531	0.093	0.098	0.106	0.019	0.557	0.207	0.172
Compound_174	COc1cc(ccc1N=NC(C(=O)Nc1ccccc1OC)C(=O)C)N(=O)=O	0.505	0.79	0.978	0.638	0.253	0.598	0.199	0.624	0.389	0.961	0.807
Compound_175	O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br	0.388	0.593	0.266	0.58	0.64	0.422	0.188	0.936	0.418	0.835	0.684
Compound_176	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C)C	0.895	0.419	0.833	0.772	0.896	0.2	0.93	0.886	0.387	0.877	0.669
Compound_177	c1ccc2c(c1)nc1c(c2)cccc1	0.975	0.598	0.978	0.683	0.888	0.841	0.983	0.465	0.874	0.987	0.941
Compound_178	c1ccc2c(c1)c1ccc3c(c1C2)cccc3	0.916	0.725	0.961	0.81	0.792	0.922	0.995	0.995	0.93	0.999	0.935
Compound_179	O=CN(C(=C(SC(=O)c1ccccc1)CCOP(=O)(O)O)C)Cc1cnc(nc1N)C	0.403	0.679	0.087	0.396	0.258	0.454	0.006	0.018	0.204	0.11	0.217
Compound_180	CCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)C	0.924	0.303	0.02	0.117	0.086	0.854	0.992	0.194	0.964	0.495	0.461
Compound_181	Clc1cc2Oc3cc(Br)c(cc3Oc2cc1Cl)Cl	0.927	0.512	0.966	0.698	0.698	0.652	0.921	0.972	0.858	0.992	0.991
Compound_182	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl	0.481	0.368	0.889	0.267	0.368	0.618	0.062	0.225	0.394	0.9	0.524
Compound_183	CC[N+]1(C)CCCCC1	0.387	0.433	0.038	0.634	0.014	0.097	0.007	0.274	0.457	0.023	0.097
Compound_184	O=CCC(c1cccc(c1)C(C)C)C	0.605	0.083	0.412	0.49	0.034	0.137	0.625	0.35	0.663	0.923	0.338
Compound_185	N1CCN(CC1)Cc1ccccc1	0.012	0.24	0.009	0.163	0.001	0.095	0.0	0.041	0.321	0.005	0.015
Compound_186	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	0.845	0.433	0.619	0.614	0.281	0.237	0.988	0.095	0.671	0.841	0.807
Compound_187	O=N(=O)c1ccccc1N(=O)=O	0.994	0.255	0.912	0.571	0.452	0.05	0.997	0.994	0.706	0.999	0.936
Compound_188	Oc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl	0.977	0.758	0.829	0.775	0.979	0.873	0.968	0.9	0.845	0.966	0.954
Compound_189	Oc1ccc(cc1)SCCOCOCCSc1ccc(cc1)O	0.344	0.55	0.826	0.713	0.781	0.882	0.869	0.454	0.431	0.957	0.865
Compound_190	Oc1ccc2c(c1O)oc(cc2=O)c1ccccc1	0.889	0.886	0.966	0.839	0.961	0.92	0.925	0.997	0.814	0.011	0.812
Compound_191	Clc1cc(C)c2c(c1)c1cc(Cl)c(cc1o2)Cl	0.529	0.507	0.993	0.663	0.557	0.768	0.472	0.989	0.683	0.998	0.978
Compound_192	CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl	0.404	0.095	0.716	0.779	0.151	0.131	0.806	0.932	0.5	0.999	0.631
Compound_193	CNCCC=C1c2ccccc2OCc2c1cccc2	0.041	0.567	0.037	0.398	0.359	0.307	0.214	0.11	0.473	0.057	0.21
Compound_194	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)C(C)(C)C)C)C)C	0.954	1.0	0.396	0.997	0.753	0.932	0.322	0.053	0.308	0.212	0.055
Compound_195	NCCC[C@@H](CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)C(=CNC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CO)[C@H]1C[C@H](O)N=C(N1)N)N	0.371	0.277	0.001	0.221	0.453	0.609	0.013	0.009	0.341	0.011	0.569
Compound_196	CC[C@@H]([C@@H](C(=O)O)N)C	0.007	0.022	0.017	0.111	0.013	0.001	0.001	0.003	0.092	0.001	0.035
Compound_197	CCCCCCc1ccc(cc1O)O	0.887	0.364	0.535	0.54	0.679	0.708	0.304	0.963	0.737	0.964	0.536
Compound_198	CNC1Cc2ccccc2N(c2c1cccc2)C	0.175	0.696	0.649	0.37	0.526	0.486	0.883	0.112	0.281	0.343	0.391
Compound_199	BrCC1=C(C(=O)OC(C)(C)C)N2C(S(=O)C1)C(C2=O)NC(=O)Cc1ccccc1	0.233	0.438	0.03	0.421	0.646	0.36	0.007	0.918	0.342	0.991	0.362
Compound_200	CCCCCCCCC=CCCCCCCCC#N	1.001	0.137	0.196	0.603	0.783	0.25	1.0	0.982	0.897	0.992	0.853
Compound_201	CN1CCCC(C1)CC1c2ccccc2Sc2c1cccc2	0.053	0.553	0.037	0.096	0.44	0.235	0.017	0.003	0.374	0.007	0.087
Compound_202	OC(=O)c1ccc2c3c1c(ccc3c1c3c2ccc2c3c(cc1)c(=O)[nH]c2=O)C(=O)O	0.422	0.54	0.202	0.303	0.77	0.93	0.74	0.641	0.446	0.143	0.436
Compound_203	CCCCCCCCC(=O)O	0.754	0.007	0.188	0.131	0.091	0.008	0.901	0.13	0.077	0.901	0.169
Compound_204	CCOP(=S)(SCS(=O)CC)OCC	0.691	0.046	0.758	0.554	0.333	0.267	0.909	0.082	0.234	0.993	0.562
Compound_205	COc1cc(C=O)ccc1O	0.681	0.134	0.291	0.674	0.472	0.221	0.506	0.022	0.543	0.54	0.341
Compound_206	NO	0.859	0.194	0.824	0.508	0.613	0.06	0.103	0.723	0.862	0.704	0.488
Compound_207	OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O	0.225	0.451	0.14	0.275	0.142	0.038	0.245	0.016	0.179	0.024	0.107
Compound_208	NC1=NCC(O1)c1ccc(cc1)Cl	0.143	0.402	0.316	0.519	0.075	0.472	0.014	0.045	0.313	0.006	0.224
Compound_209	COc1cc2c(cc1O)CCNC12CS[C@@H]2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2C2N(C(C1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4	0.737	0.89	0.06	0.351	0.905	0.898	0.505	0.162	0.385	0.484	0.918
Compound_210	CC(=O)Nc1ccc(cc1c1ccc(c(c1)Cl)Cl)F	0.947	0.606	0.984	0.681	0.388	0.695	0.999	0.604	0.69	0.976	0.777
Compound_211	CCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CC	0.725	0.466	0.679	0.685	0.895	0.239	0.978	0.978	0.598	0.647	0.777
Compound_212	Cc1cc(c(c(c1C)O)O)C(C)(C)C	0.678	0.1	0.547	0.601	0.567	0.47	0.327	0.925	0.791	0.972	0.478
Compound_213	O=C1CCc2c(N1)ccc(c2)OCCCCc1nnnn1C1CCCCC1	0.053	0.671	0.128	0.359	0.285	0.781	0.014	0.765	0.593	0.236	0.087
Compound_214	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC	0.966	0.005	0.231	0.786	0.168	0.091	0.998	0.068	0.207	0.982	0.887
Compound_215	OCCNC(=O)C=C	0.049	0.121	0.051	0.417	0.132	0.046	0.009	0.811	0.276	0.048	0.445
Compound_216	CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O	0.016	0.031	0.065	0.108	0.039	0.055	0.002	0.131	0.206	0.069	0.122
Compound_217	CCCCCC1CCCC(=O)O1	0.864	0.273	0.104	0.58	0.088	0.035	0.993	0.13	0.123	0.988	0.213
Compound_218	OCC(CNC(=O)c1c(I)c(C(=O)N(CC(CO)O)C)c(c(c1I)NC(=O)C)I)O	0.035	0.489	0.004	0.272	0.079	0.235	0.004	0.007	0.372	0.006	0.229
Compound_219	Nc1ccc(c(c1)N)N=Nc1ccc(cc1)S(=O)(=O)N	0.634	0.265	0.041	0.22	0.382	0.606	0.052	0.003	0.21	0.037	0.353
Compound_220	Oc1c([nH]c2c1cccc2)c1[nH]c2c(c1O)cccc2	0.676	0.766	0.738	0.553	0.747	0.654	0.975	0.744	0.899	0.418	0.984
Compound_221	CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1	0.655	0.47	0.465	0.395	0.183	0.107	0.004	0.619	0.262	0.039	0.335
Compound_222	Nc1ccc(cc1)S(=O)(=O)Nc1cc(nn1c1ccccc1)C	0.099	0.356	0.013	0.067	0.42	0.499	0.035	0.224	0.064	0.006	0.345
Compound_223	COC(=O)C=C(N)C	0.194	0.112	0.467	0.618	0.268	0.037	0.692	0.933	0.918	0.559	0.657
Compound_224	CCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCNC(=O)C(NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C)C)O)COC(=O)CCCCCCCCCCCCCCC	0.49	0.139	0.0	0.305	0.453	0.507	0.022	0.017	0.4	0.033	0.131
Compound_225	OCCCOc1ccccc1	0.294	0.212	0.372	0.591	0.227	0.144	0.397	0.201	0.189	0.046	0.073
Compound_226	OCc1ccccc1	0.526	0.094	0.656	0.525	0.022	0.06	0.963	0.569	0.581	0.221	0.46
Compound_227	Fc1ccc(cc1)Cc1ccc(cc1)F	0.938	0.449	0.687	0.604	0.409	0.201	0.997	0.937	0.782	0.997	0.5
Compound_228	CC(COC(C)(C)C)C	0.806	0.035	0.019	0.507	0.065	0.049	0.723	0.085	0.671	0.961	0.816
Compound_229	COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC	0.716	0.863	0.952	0.665	0.724	0.898	0.963	0.97	0.835	0.084	0.754
Compound_230	O=c1[nH]nc2n1cccc2	0.187	0.298	0.367	0.411	0.033	0.231	0.006	0.006	0.789	0.002	0.167
Compound_231	C=CC(=O)OCC1CC2CC1C1C2C(CC1)COC(=O)C=C	1.0	0.358	0.056	0.649	0.908	0.898	0.762	0.985	0.695	0.999	0.918
Compound_232	C=CC=O	0.914	0.199	0.557	0.625	0.279	0.618	0.999	0.999	0.918	1.0	0.908
Compound_233	c1ccccc1	0.967	0.164	0.9	0.549	0.035	0.021	0.999	0.719	0.972	0.998	0.524
Compound_234	CCC(OC(=O)c1ccccc1)(CN(C)C)CN(C)C	0.059	0.357	0.001	0.105	0.024	0.037	0.001	0.008	0.137	0.001	0.029
Compound_235	SC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N	0.054	0.341	0.004	0.123	0.456	0.304	0.004	0.028	0.308	0.011	0.122
Compound_236	O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O	0.089	0.238	0.049	0.221	0.314	0.491	0.0	0.966	0.283	0.313	0.266
Compound_237	BrCC(C(C)(C)C)Br	0.893	0.104	0.545	0.645	0.215	0.057	0.969	0.99	0.781	0.996	0.829
Compound_238	C[CH]O	0.661	0.107	0.113	0.474	0.023	0.025	0.805	0.433	0.453	0.78	0.81
Compound_239	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.93	0.262	0.819	0.58	0.101	0.062	0.994	0.96	0.758	0.999	0.887
Compound_240	OC(=O)CCS	0.166	0.135	0.023	0.138	0.143	0.098	0.942	0.388	0.486	0.002	0.248
Compound_241	O=C1NC(=O)C(N1C)(C)C	0.052	0.201	0.134	0.249	0.027	0.033	0.002	0.066	0.432	0.096	0.274
Compound_242	Fc1ccc(cc1)C(=O)c1ccccc1F	0.96	0.422	0.709	0.67	0.265	0.606	0.953	0.754	0.648	0.998	0.941
Compound_243	CNCCCC12CCC(c3c1cccc3)c1c2cccc1	0.053	0.453	0.103	0.211	0.334	0.54	0.883	0.021	0.541	0.001	0.136
Compound_244	Clc1ccc(c(c1)Cl)C1=C(O)C2(OC1=O)CCCCC2	0.859	0.682	0.233	0.749	0.959	0.798	0.976	0.679	0.526	0.114	0.76
Compound_245	C=CC(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.003	0.07	0.573	0.813	0.944	0.571	1.0	0.998	0.382	0.974	0.937
Compound_246	CN(C1C(=O)C(=C(C2(C1CC(CC2=O)C1(C)OC(=O)c2c1c(Cl)ccc2O)O)O)C(=O)N)C	0.651	0.699	0.245	0.179	0.316	0.601	0.081	0.099	0.32	0.235	0.685
Compound_247	Cc1ccc(c(c1)N)N	0.774	0.334	0.957	0.547	0.111	0.016	0.992	0.926	0.965	0.975	0.781
Compound_248	Clc1cccc(c1N)Cl	0.934	0.218	0.957	0.601	0.187	0.129	0.997	0.557	0.667	0.992	0.399
Compound_249	CC(=CC(C)(C)C)CC(C)(C)C	0.928	0.077	0.553	0.61	0.204	0.012	0.899	0.953	0.917	0.997	0.905
Compound_250	CC(Oc1cc(N(=O)=O)c(cc1Cl)Cl)C	0.841	0.247	0.862	0.723	0.424	0.602	0.992	0.968	0.612	0.992	0.953
Compound_251	COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C	0.551	0.693	0.268	0.251	0.675	0.687	0.514	0.7	0.368	0.034	0.614
Compound_252	CCCCC(COC(=O)C(=C)C)CC	0.979	0.084	0.065	0.697	0.395	0.049	0.991	0.79	0.904	1.0	0.972
Compound_253	CCN	0.196	0.064	0.058	0.391	0.01	0.005	0.001	0.003	0.633	0.918	0.5
Compound_254	CN1CCC(CC1)OC(c1ccccc1)c1ccccc1	0.037	0.339	0.024	0.057	0.053	0.449	0.001	0.004	0.22	0.005	0.026
Compound_255	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCC=CCCCCCCCC	0.575	0.056	0.055	0.372	0.063	0.251	0.625	0.655	0.437	0.933	0.2
Compound_256	Clc1ccc(cc1)Nc1ncnc(n1)N	0.922	0.807	0.977	0.669	0.359	0.898	0.111	0.971	0.95	0.405	0.25
Compound_257	OC(=O)C(c1ccc2c(c1)Cc1c(O2)nccc1)C	0.445	0.627	0.025	0.284	0.093	0.6	0.026	0.034	0.172	0.309	0.568
Compound_258	CCCN(c1ccc(c(c1)NC(=O)CC)N=Nc1c(C#N)cc(cc1N(=O)=O)N(=O)=O)CCC	0.815	0.533	0.448	0.597	0.799	0.424	0.648	0.743	0.505	0.859	0.681
Compound_259	CCC(c1ccccc1OC(=O)NC)C	0.263	0.406	0.117	0.427	0.102	0.123	0.017	0.978	0.511	0.122	0.093
Compound_260	COc1cc(I)c(cc1CC(N)C)OC	0.282	0.147	0.677	0.669	0.093	0.283	0.003	0.048	0.374	0.19	0.417
Compound_261	CCCCOC(=O)C(CC(=O)OCCCC)(CC(=O)OCCCC)O	0.656	0.034	0.095	0.703	0.201	0.199	0.952	0.58	0.54	0.603	0.671
Compound_262	NC(=S)Nc1ccccc1	0.809	0.27	0.662	0.433	0.079	0.683	0.934	0.681	0.965	0.958	0.442
Compound_263	O=C1N=C(N(C1)C)N	0.057	0.282	0.248	0.641	0.003	0.009	0.0	0.781	0.207	0.006	0.237
Compound_264	Cc1ncc(nc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1	0.053	0.321	0.023	0.05	0.338	0.443	0.012	0.043	0.058	0.019	0.1
Compound_265	COC(=O)CC(C(=O)c1ccc(c(c1)N(=O)=O)NC(=O)c1ccc(cc1)OC)C	0.889	0.811	0.814	0.647	0.746	0.601	0.838	0.888	0.441	0.913	0.579
Compound_266	CCN(C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC	0.852	0.747	0.712	0.359	0.696	0.995	0.919	0.784	0.882	0.987	0.767
Compound_267	CCN(CCCNc1nc(Nc2ccc(cc2)N=NC(C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)C(=O)C)nc(n1)NCCCN(CC)CC)CC	0.682	0.616	0.943	0.412	0.506	0.78	0.124	0.639	0.447	0.164	0.359
Compound_268	NC(c1ccc(cc1)Cl)C(=O)N	0.063	0.246	0.045	0.321	0.036	0.22	0.016	0.02	0.365	0.802	0.409
Compound_269	CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC	0.31	0.804	0.983	0.609	0.921	0.32	0.951	0.465	0.769	0.995	0.142
Compound_270	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O	0.066	0.255	0.024	0.383	0.033	0.173	0.006	0.089	0.335	0.012	0.062
Compound_271	CC(=CC)C(=O)O	0.713	0.129	0.139	0.243	0.304	0.004	0.932	0.56	0.65	0.832	0.922
Compound_272	OCCOCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F	0.053	0.546	0.845	0.398	0.819	0.645	0.062	0.08	0.405	0.059	0.764
Compound_273	OCCNc1ccc(cc1N(=O)=O)C	0.661	0.195	0.877	0.431	0.5	0.034	0.004	0.606	0.406	0.009	0.549
Compound_274	CC(S)C	0.718	0.097	0.059	0.473	0.116	0.145	0.993	0.045	0.909	0.998	0.766
Compound_275	CCC(Cc1ccc2c(c1)OCO2)N	0.293	0.341	0.948	0.432	0.015	0.427	0.008	0.119	0.15	0.59	0.453
Compound_276	OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.602	0.494	0.132	0.505	0.984	0.894	0.918	0.782	0.575	0.212	0.861
Compound_277	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	0.361	0.587	0.118	0.304	0.33	0.643	0.002	0.078	0.219	0.002	0.179
Compound_278	CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O	0.132	0.35	0.087	0.42	0.262	0.369	0.026	0.086	0.298	0.17	0.135
Compound_279	Cc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1	0.896	0.49	0.025	0.383	0.669	0.654	0.954	0.03	0.227	0.007	0.165
Compound_280	CN(CCOC(=O)C(C1(O)CCCC1)c1ccccc1)C	0.053	0.468	0.002	0.251	0.114	0.034	0.02	0.006	0.129	0.0	0.004
Compound_281	OCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.16	0.374	0.089	0.138	0.249	0.68	0.671
Compound_282	OCC(C(=O)NNCc1ccc(c(c1O)O)O)N	0.053	0.647	0.227	0.343	0.182	0.528	0.001	0.004	0.431	0.002	0.124
Compound_283	CCCCC(=O)NCc1ccc(cc1)c1ccccc1c1n[nH]nn1	0.145	0.598	0.372	0.52	0.189	0.794	0.914	0.521	0.432	0.264	0.381
Compound_284	NCCC[C@@H](CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)C(=CNC(=O)N)NC1=O)[C@H]1CCN=C(N1)N)N	0.305	0.277	0.0	0.257	0.482	0.691	0.013	0.006	0.347	0.011	0.569
Compound_285	OC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C	0.886	0.453	0.072	0.63	0.228	0.131	0.944	0.857	0.069	0.02	0.611
Compound_286	CN(CC(c1ccccc1)c1ccccc1)C	0.121	0.41	0.012	0.084	0.058	0.516	0.057	0.011	0.31	0.511	0.071
Compound_287	CCC(=O)Cl	0.917	0.116	0.266	0.662	0.061	0.061	0.999	0.996	0.18	0.996	0.963
Compound_288	NCc1ccccc1	0.487	0.124	0.493	0.491	0.004	0.122	0.016	0.051	0.706	0.342	0.075
Compound_289	CN(NC(=O)CCC(=O)O)C	0.011	0.059	0.174	0.186	0.073	0.057	0.017	0.037	0.388	0.009	0.115
Compound_290	CCOCC(O)C	0.579	0.118	0.171	0.465	0.073	0.098	0.877	0.021	0.167	0.701	0.568
Compound_291	CON	0.773	0.167	0.502	0.498	0.364	0.069	0.523	0.722	0.841	0.977	0.695
Compound_292	CN(C(=O)Cl)C	0.623	0.084	0.336	0.662	0.165	0.098	0.383	0.998	0.688	0.958	0.721
Compound_293	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O	0.337	0.338	0.053	0.172	0.189	0.725	0.04	0.015	0.439	0.005	0.293
Compound_294	Cc1cc(C)c(c(c1)C)C	0.811	0.071	0.897	0.549	0.028	0.012	0.973	0.792	0.916	0.998	0.293
Compound_295	CCN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)CC	0.045	0.322	0.703	0.109	0.815	0.667	0.928	0.659	0.634	0.534	0.463
Compound_296	COc1cc(N)cn[n+]1c1ccccc1	0.669	0.626	0.462	0.531	0.389	0.403	0.036	0.142	0.889	0.145	0.616
Compound_297	CCCCCCCCCCCCCN(CC(O)C)CC(O)C	0.566	0.075	0.053	0.115	0.061	0.599	0.29	0.141	0.486	0.295	0.234
Compound_298	OC(=O)CCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)C	0.955	1.0	0.017	0.796	0.677	0.923	0.096	0.047	0.389	0.212	0.076
Compound_299	CCOC(=O)CCC(C(=O)O)N	0.017	0.082	0.06	0.287	0.047	0.014	0.002	0.007	0.214	0.023	0.101
Compound_300	O=N(=O)c1cc(ccc1O)c1ccccc1	0.945	0.716	0.958	0.799	0.95	0.878	0.999	0.996	0.77	0.974	0.954
Compound_301	CCCCCCCCC(COc1ccc(cc1)S(=O)(=O)C(C(=O)Cl)CC)CCCCCC	0.782	0.412	0.545	0.66	0.422	0.551	0.775	0.772	0.401	0.861	0.281
Compound_302	Oc1c(Br)cc2c(c1Br)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1Br)O)Br	0.689	0.364	0.95	0.64	0.71	0.654	0.992	0.869	0.405	0.988	0.993
Compound_303	C=CCOc1ccc(cc1)C(=O)O	0.557	0.311	0.557	0.484	0.761	0.784	0.952	0.945	0.174	0.112	0.157
Compound_304	COC(=O)CSP(=S)(OC)OC	0.76	0.067	0.556	0.584	0.118	0.033	0.94	0.963	0.547	0.917	0.74
Compound_305	CCc1ccc(cc1)CCc1cccc(c1O)O	0.505	0.486	0.573	0.619	0.861	0.329	0.577	0.944	0.433	0.951	0.365
Compound_306	CC(CN1CN(CC(O)C)CN(C1)CC(O)C)O	0.064	0.168	0.06	0.128	0.045	0.009	0.003	0.053	0.07	0.038	0.092
Compound_307	CC(C(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1)C	0.594	0.729	0.926	0.697	0.37	0.9	0.642	0.789	0.38	0.987	0.943
Compound_308	Clc1cc(Cc2cc(Cl)cc(c2O)Br)c(c(c1)Br)O	0.728	0.541	0.622	0.626	0.687	0.681	0.81	0.988	0.721	0.989	0.971
Compound_309	O=C1OC(=O)C2(C1CCCC2)C	0.827	0.345	0.202	0.507	0.18	0.046	0.972	0.957	0.922	0.162	0.623
Compound_310	Clc1ccc(c(c1)Cl)C(=O)OOC(=O)c1ccc(cc1Cl)Cl	0.811	0.366	0.768	0.705	0.804	0.621	0.93	0.685	0.713	0.981	0.899
Compound_311	O=c1[nH]c2c([nH]1)cc(c(c2)N)C	0.531	0.418	0.822	0.429	0.103	0.397	0.432	0.042	0.944	0.006	0.483
Compound_312	CCCCC(c1ccc(cc1)O)CCC	0.928	0.154	0.266	0.546	0.648	0.725	0.813	0.98	0.621	0.972	0.749
Compound_313	OC(=O)c1ccc2c(c1)scn2	0.505	0.64	0.768	0.44	0.409	0.839	0.823	0.131	0.862	0.072	0.383
Compound_314	N#Cc1cc(I)c(c(c1)I)O	0.929	0.167	0.585	0.685	0.832	0.261	0.899	0.952	0.429	0.911	0.918
Compound_315	CCCCCCCCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.093	0.071	0.999	0.133	0.586	0.999	0.833
Compound_316	Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O	0.952	0.954	0.988	0.917	0.916	0.984	0.997	0.969	0.907	0.057	0.943
Compound_317	COC(=O)N1CC[C@@H]2[C@H]1CCCC2=O	0.516	0.471	0.217	0.507	0.019	0.278	0.229	0.715	0.249	0.088	0.235
Compound_318	OCC(C(CCCC(CCCC(CCCC(C)C)C)C)(O)C)O	0.904	0.209	0.14	0.433	0.178	0.178	0.946	0.01	0.043	0.087	0.275
Compound_319	Clc1ccc(cc1)c1ccccc1	0.981	0.471	0.912	0.794	0.593	0.726	0.99	0.087	0.912	0.988	0.656
Compound_320	OCCN(S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C	0.163	0.241	0.345	0.685	0.264	0.117	0.76	0.282	0.302	0.014	0.621
Compound_321	NCCOc1ccccc1OC	0.081	0.26	0.307	0.502	0.066	0.052	0.011	0.006	0.299	0.007	0.022
Compound_322	CCCCCCCCCCCCOC(=O)CCCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_323	O=C=NS(=O)(=O)c1ccc(cc1)C	0.397	0.337	0.865	0.656	0.167	0.106	0.883	0.541	0.389	0.516	0.183
Compound_324	C=CCOCC(CS(=O)(=O)O)O	0.496	0.124	0.032	0.346	0.419	0.409	0.485	0.863	0.362	0.705	0.35
Compound_325	Oc1ccc(cc1)C1(C(=O)O)c2ccccc2c2c1cccc2	0.307	0.756	0.498	0.413	0.997	0.996	0.983	0.652	0.366	0.725	0.842
Compound_326	ClCC(Cl)C	0.913	0.115	0.523	0.649	0.377	0.187	0.999	0.99	0.871	0.998	0.865
Compound_327	OC(=O)c1cc(cc(c1)S(=O)(=O)O)C(=O)O	0.372	0.237	0.887	0.398	0.194	0.499	0.252	0.65	0.473	0.084	0.054
Compound_328	CCCCN(C(=O)c1ccc2c(c1)C(=O)C(=c1[nH]c3ccc(cc3cc1O)C(C)C)C2=O)CCCC	0.748	0.697	0.408	0.498	0.093	0.845	0.804	0.838	0.565	0.607	0.489
Compound_329	CNc1ccc(cc1N(=O)=O)C(=O)[O-]	0.923	0.253	0.977	0.369	0.361	0.08	0.065	0.996	0.465	0.904	0.757
Compound_330	CN(CCN(c1ccccc1)Cc1cccs1)C	0.334	0.605	0.019	0.113	0.311	0.731	0.4	0.302	0.425	0.092	0.253
Compound_331	CCCCCCCCCCCCCCCCCCCCCCOC(=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_332	CCCCC(C(=O)OC(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC)CC	0.934	0.005	0.157	0.712	0.071	0.05	0.991	0.193	0.389	0.982	0.887
Compound_333	CCC(Nc1ccc(cc1)N)CC(CC)C	0.569	0.209	0.883	0.378	0.072	0.55	0.001	0.865	0.842	0.857	0.268
Compound_334	ClCC(=O)c1ccc(cc1)NS(=O)(=O)C	0.791	0.3	0.742	0.723	0.69	0.89	0.997	0.923	0.447	0.537	0.674
Compound_335	O=C(N(c1c(C)cccc1C)CC(=O)O)CS(=O)(=O)O	0.203	0.464	0.051	0.205	0.152	0.192	0.421	0.039	0.351	0.022	0.308
Compound_336	OC(=O)c1ccccc1N	0.333	0.344	0.632	0.232	0.1	0.097	0.957	0.036	0.757	0.009	0.692
Compound_337	C[C@H](Cc1c2occc2c(c2c1cco2)Br)N	0.179	0.406	0.731	0.382	0.702	0.652	0.316	0.261	0.459	0.145	0.362
Compound_338	CCOC(=O)c1ccccc1C(=O)OCC	0.806	0.093	0.968	0.586	0.053	0.034	0.994	0.01	0.442	0.797	0.584
Compound_339	CC(C(=O)O)(CCl)O	0.547	0.063	0.035	0.46	0.043	0.015	0.978	0.947	0.439	0.027	0.239
Compound_340	COCCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.353	0.559	0.004	0.222	0.276	0.537	0.001	0.049	0.412	0.064	0.165
Compound_341	O=Nc1c(N)nc(nc1N)N	0.482	0.304	0.927	0.707	0.189	0.205	0.023	0.862	0.948	0.236	0.685
Compound_342	CC(=O)Oc1sc2c(c1)CN(CC2)C(c1ccccc1F)C(=O)C1CC1	0.549	0.559	0.732	0.363	0.443	0.55	0.062	0.588	0.453	0.074	0.368
Compound_343	COCC(N)C	0.093	0.072	0.139	0.405	0.009	0.007	0.003	0.007	0.548	0.25	0.178
Compound_344	COc1ccc2c(c1)CCCC2=O	0.8	0.588	0.641	0.57	0.443	0.844	0.948	0.392	0.61	0.849	0.777
Compound_345	Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.674	0.758	0.996	0.559	0.597	0.898	0.995	0.944	0.487	0.126	0.326
Compound_346	Oc1ccc2c(c1)C=Cc1c(N2C(=O)N)cccc1	0.685	0.539	0.147	0.385	0.907	0.598	0.923	0.023	0.78	0.287	0.224
Compound_347	CCOP(=S)(SCSC(C)(C)C)OCC	0.684	0.054	0.301	0.519	0.442	0.264	0.998	0.315	0.492	1.0	0.788
Compound_348	OC(=O)C(c1cc(Br)c(c(c1)Br)O)(C)C	0.273	0.168	0.201	0.493	0.677	0.806	0.957	0.092	0.32	0.799	0.555
Compound_349	N#CC(Cl)(Cl)Cl	0.941	0.174	0.273	0.661	0.359	0.255	0.735	0.983	0.168	0.996	0.975
Compound_350	Clc1ccc(c(c1)C(=O)O)O	0.336	0.21	0.072	0.379	0.314	0.102	0.038	0.133	0.572	0.902	0.306
Compound_351	CCOC(=O)CC(=O)c1cc(F)c(c(c1F)F)F	0.831	0.226	0.862	0.64	0.389	0.547	0.993	0.995	0.406	0.774	0.486
Compound_352	Nc1cccc(c1)C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O	0.17	0.317	0.042	0.16	0.181	0.44	0.01	0.046	0.322	0.002	0.455
Compound_353	CC(COC(=O)C(C)C)C	0.74	0.012	0.162	0.606	0.101	0.019	0.979	0.256	0.332	0.725	0.758
Compound_354	COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1	0.125	0.468	0.059	0.264	0.086	0.403	0.011	0.311	0.344	0.249	0.262
Compound_355	OC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)C)CCc1ccccc1	0.234	0.394	0.068	0.166	0.113	0.152	0.036	0.013	0.221	0.611	0.072
Compound_356	[O-]C(=O)[C@@H]([C@@H](C(=O)O)O)O	0.303	0.114	0.022	0.129	0.072	0.098	0.037	0.806	0.351	0.028	0.881
Compound_357	CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1	0.057	0.313	0.06	0.168	0.247	0.79	0.655	0.012	0.256	0.028	0.094
Compound_358	OCC1OC(C(C1O)O)n1cnc2c1[nH]c(N)nc2=S	0.426	0.516	0.126	0.365	0.095	0.233	0.003	0.59	0.046	0.056	0.905
Compound_359	O=C(Nc1cnns1)Nc1ccccc1	0.628	0.465	0.965	0.676	0.267	0.898	0.02	0.589	0.794	0.311	0.346
Compound_360	CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC	0.193	0.703	0.855	0.589	0.5	0.188	0.363	0.307	0.213	0.11	0.49
Compound_361	N#CCc1ccccc1	0.83	0.217	0.616	0.572	0.275	0.097	0.998	0.882	0.918	0.917	0.821
Compound_362	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=C1CCC(=O)C2	0.955	1.0	0.029	0.392	0.905	0.839	0.014	0.774	0.45	0.989	0.112
Compound_363	CC(CC(CC(C)(C)C)(C)C)CC(C)(C)C	0.993	0.064	0.194	0.401	0.223	0.22	0.998	0.418	0.757	0.998	0.678
Compound_364	OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O	0.606	0.22	0.092	0.33	0.905	0.098	0.187	0.175	0.563	0.153	0.918
Compound_365	CCCCCCCCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC)CCCCCCCC	0.871	0.003	0.147	0.702	0.15	0.07	0.996	0.401	0.229	0.997	0.915
Compound_366	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(cc1)C(=O)O	0.384	0.68	0.96	0.492	0.244	0.85	0.191	0.522	0.369	0.823	0.335
Compound_367	CCC(=O)c1ccccc1	0.894	0.111	0.587	0.502	0.027	0.174	0.907	0.694	0.366	0.956	0.528
Compound_368	COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC	0.861	0.689	0.054	0.585	0.7	0.682	0.379	0.974	0.415	0.719	0.961
Compound_369	Oc1ccccc1C(=O)Oc1ccccc1C(=O)O	0.646	0.767	0.108	0.454	0.628	0.094	0.921	0.093	0.511	0.142	0.826
Compound_370	COC(=O)CC1CCCCC1	0.904	0.095	0.283	0.505	0.059	0.01	0.989	0.983	0.414	0.941	0.262
Compound_371	OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C	0.008	0.443	0.007	0.154	0.149	0.03	0.008	0.004	0.152	0.022	0.031
Compound_372	CCCCCCCCCCCC(=O)OC=C	0.897	0.008	0.341	0.615	0.203	0.028	0.997	0.979	0.149	1.0	0.905
Compound_373	OC(=O)CN(C(=N)N)C	0.022	0.075	0.021	0.231	0.03	0.029	0.0	0.106	0.105	0.0	0.046
Compound_374	O=C1CCCCCN1C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)N1CCCCCC1=O	0.783	0.363	0.736	0.59	0.788	0.882	0.996	0.245	0.547	0.618	0.568
Compound_375	CCCCCCCC1CCCC(=O)O1	0.875	0.273	0.104	0.58	0.088	0.035	0.993	0.13	0.166	0.988	0.213
Compound_376	O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.687	0.145	0.098	0.563	0.403	0.977	0.255	0.733	0.943	0.887	0.407
Compound_377	CN(CCCNC(=O)N)C	0.031	0.09	0.0	0.106	0.006	0.008	0.0	0.017	0.576	0.003	0.049
Compound_378	Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O	0.563	0.223	0.995	0.685	0.852	0.665	0.701	0.886	0.519	0.135	0.918
Compound_379	NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O	0.046	0.426	-0.0	0.181	0.261	0.181	0.0	0.0	0.238	0.0	0.053
Compound_380	CC(CC(=O)CC(C)C)C	0.957	0.04	0.693	0.502	0.045	0.009	0.922	0.635	0.522	0.977	0.804
Compound_381	CC(=C)C(=O)OC(C)(C)C	0.928	0.067	0.064	0.579	0.401	0.034	0.881	0.991	0.891	0.999	0.956
Compound_382	OCCN(S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC	0.196	0.229	0.306	0.675	0.278	0.168	0.821	0.225	0.304	0.088	0.552
Compound_383	N#CC1=C(N)CCC1	0.133	0.378	0.123	0.478	0.436	0.081	0.766	0.355	0.638	0.095	0.628
Compound_384	O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[N+]2(C)CCC1CC2	0.053	0.689	0.017	0.439	0.079	0.064	0.01	0.007	0.148	0.001	0.062
Compound_385	C=CC(=O)OCC(OCCOCC(COCCOC(COC(=O)C=C)C)(COCCOCC(OC(=O)C=C)C)CC)C	0.992	0.087	0.106	0.64	0.891	0.872	0.999	0.983	0.937	0.998	0.907
Compound_386	Cn1cnc2c1c(=O)[nH]c(=O)n2C	0.063	0.187	0.038	0.183	0.093	0.119	0.0	0.019	0.672	0.003	0.069
Compound_387	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl	0.986	1.0	0.012	0.776	0.98	0.908	0.224	0.988	0.282	0.999	0.109
Compound_388	CN(CC(CC1c2ccccc2CCc2c1cccc2)C)C	0.057	0.552	0.013	0.094	0.151	0.283	0.009	0.013	0.131	0.642	0.08
Compound_389	OC1CC2CCC(C1)N2C(C)C	0.39	0.307	0.037	0.206	0.01	0.105	0.001	0.141	0.088	0.179	0.029
Compound_390	CC=C(C(=CC)c1ccc(cc1)O)c1ccc(cc1)O	0.952	0.835	0.782	0.564	0.936	0.983	0.347	0.996	0.642	0.943	0.978
Compound_391	CNCCCc1nc2c([nH]1)cccc2	0.035	0.424	0.93	0.248	0.315	0.795	0.002	0.198	0.407	0.006	0.161
Compound_392	CCCCC(COC(=O)OCC(CCCC)CC)CC	0.872	0.02	0.166	0.566	0.099	0.17	0.998	0.124	0.673	0.998	0.474
Compound_393	CCCCCCCCCCCCCCCC	0.993	0.047	0.309	0.578	0.167	0.21	1.0	0.989	1.0	1.0	0.819
Compound_394	CC(=O)CC(=O)N(C)C	0.33	0.084	0.146	0.474	0.011	0.046	0.123	0.068	0.471	0.115	0.485
Compound_395	CC(CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C)C	0.871	0.002	0.658	0.693	0.086	0.053	0.996	0.551	0.1	0.99	0.859
Compound_396	Oc1ccc(cc1)F	0.963	0.155	0.711	0.593	0.241	0.03	0.963	0.118	0.956	0.751	0.381
Compound_397	Clc1cnc(c(c1)Cl)Cl	0.589	0.225	0.958	0.665	0.078	0.175	0.318	0.918	0.981	0.968	0.198
Compound_398	ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl	0.43	0.209	0.503	0.219	0.896	0.098	0.042	0.813	0.886	0.118	0.918
Compound_399	CCOc1nc(NC)nc(n1)N	0.524	0.155	0.722	0.428	0.008	0.011	0.001	0.023	0.697	0.075	0.575
Compound_400	OCc1cccnc1N1CCN(CC1c1ccccc1)C	0.051	0.614	0.056	0.068	0.035	0.484	0.0	0.002	0.264	0.008	0.124
Compound_401	O[C@H](C(C)(C)C)[C@H](n1ncnc1)Cc1ccc(cc1)Cl	0.743	0.702	0.829	0.819	0.035	0.829	0.049	0.33	0.409	0.12	0.567
Compound_402	PCC(CC(C)(C)C)C	0.884	0.087	0.18	0.391	0.635	0.268	0.936	0.385	0.793	0.994	0.762
Compound_403	Clc1c(O)cc(c(c1Cl)Cl)Cl	0.941	0.149	0.928	0.696	0.86	0.898	0.965	0.994	0.938	0.994	0.918
Compound_404	CN(C=C1C(=O)CN(C1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C	0.208	0.512	0.017	0.348	0.189	0.06	0.096	0.961	0.394	0.306	0.74
Compound_405	Clc1cc(c(c(c1F)O)O)C(F)(F)F	0.965	0.236	0.887	0.758	0.794	0.302	0.979	0.998	0.675	0.981	0.924
Compound_406	O=C1C=C2C=C[C@@H]3[C@@H]([C@]2([C@@H]2[C@H]1C2)C)CC[C@]1([C@H]3CC[C@]1(O)C(=O)C)C	0.975	1.0	0.123	0.803	0.903	0.874	0.054	0.854	0.153	0.418	0.073
Compound_407	OC(=O)C(Cl)(Cl)Cl	0.791	0.016	0.047	0.438	0.168	0.091	0.787	0.998	0.291	0.521	0.957
Compound_408	OC(=O)C(c1ccc(s1)C(=O)c1ccccc1)C	0.242	0.756	0.032	0.527	0.256	0.576	0.877	0.039	0.423	0.023	0.064
Compound_409	NCCNCCNCCNCCN	0.027	0.03	0.019	0.346	0.029	0.006	0.0	0.014	0.05	0.134	0.258
Compound_410	Cc1cncc(c1)CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1	0.149	0.57	0.293	0.132	0.317	0.623	0.173	0.06	0.511	0.157	0.584
Compound_411	Nc1ccc(c(c1)N)N=Nc1ccccc1	0.993	0.894	0.995	0.74	0.513	0.898	0.954	0.995	0.969	0.952	0.887
Compound_412	O=C(c1c[nH]c2c(c1=O)cccc2)Nc1cc(O)c(cc1C(C)(C)C)C(C)(C)C	0.635	0.751	0.953	0.605	0.938	0.798	0.904	0.979	0.564	0.612	0.683
Compound_413	Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C	0.263	0.655	0.618	0.659	0.47	0.41	0.86	0.307	0.702	0.147	0.544
Compound_414	CC(OC(CO)C)COC(COC)C	0.559	0.126	0.098	0.468	0.158	0.194	0.344	0.621	0.376	0.383	0.799
Compound_415	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1	0.217	0.313	0.034	0.08	0.015	0.011	0.011	0.015	0.058	0.018	0.091
Compound_416	Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl	0.941	0.194	0.591	0.71	0.698	0.648	0.991	0.96	0.229	1.0	0.429
Compound_417	Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1)Cl	0.718	0.543	0.992	0.613	0.675	0.809	0.906	0.97	0.725	0.999	0.991
Compound_418	CCCCC(COC(=O)CC#N)CC	0.909	0.086	0.085	0.69	0.242	0.057	0.95	0.904	0.557	0.887	0.925
Compound_419	COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1	0.952	0.693	0.934	0.5	0.841	0.851	0.186	0.043	0.282	0.04	0.918
Compound_420	Brc1cc(CCc2cc(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br	0.741	0.396	0.95	0.659	0.601	0.333	0.993	0.998	0.49	0.999	0.777
Compound_421	OC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C	0.531	0.554	0.304	0.662	0.728	0.102	0.885	0.281	0.444	0.281	0.664
Compound_422	Oc1ccc(c(c1)Cl)Cl	0.929	0.149	0.909	0.625	0.905	0.761	0.52	0.813	0.754	0.994	0.918
Compound_423	NCCCn1cncc1	0.191	0.307	0.193	0.44	0.475	0.314	0.001	0.025	0.375	0.018	0.129
Compound_424	CCOC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.108	0.2	0.022	0.336	0.067	0.137	0.02	0.055	0.044	0.413	0.045
Compound_425	Clc1cc(Cl)c(cc1Cl)Cl	0.966	0.088	0.898	0.651	0.253	0.725	0.999	0.991	0.926	0.999	0.279
Compound_426	Brc1c(Br)c(Br)c(c(c1Br)Br)Br	0.94	0.08	0.848	0.601	0.251	0.637	0.998	0.911	0.903	1.0	0.442
Compound_427	CC(=O)N1CCOCC1	0.087	0.256	0.258	0.563	0.01	0.016	0.014	0.082	0.383	0.583	0.159
Compound_428	COc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.852	0.928	0.997	0.88	0.899	0.996	0.961	0.961	0.668	0.914	0.9
Compound_429	CC1=NN(C(=O)C1N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])C)c1cccc(c1)S(=O)(=O)[O-]	0.523	0.574	0.92	0.606	0.658	0.69	0.928	0.8	0.406	0.693	0.239
Compound_430	O=C(C(=NNc1cc(ccc1Cl)C(=O)O)C(=O)C)Nc1cc(C)c(cc1C)NC(=O)C(=NNc1cc(ccc1Cl)C(=O)O)C(=O)C	0.42	0.651	0.166	0.486	0.782	0.779	0.693	0.346	0.452	0.991	0.421
Compound_431	CC(c1cccc(c1c1ccccc1C(C)C)C(C)C)C	0.622	0.392	0.88	0.794	0.213	0.194	0.942	0.846	0.624	0.99	0.741
Compound_432	O=Cc1ccc(cc1)OCc1cccc(c1)F	0.856	0.69	0.634	0.702	0.601	0.939	0.994	0.619	0.749	0.836	0.902
Compound_433	ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl	0.924	0.831	0.521	0.643	0.827	0.432	0.978	0.984	0.145	0.999	0.421
Compound_434	COP(=O)(SC)N	0.691	0.099	0.051	0.274	0.407	0.189	0.484	0.012	0.697	0.211	0.582
Compound_435	CN(CC(SC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C	0.062	0.115	0.099	0.283	0.606	0.118	0.699	0.537	0.069	0.031	0.488
Compound_436	ClCC[N+](C)(C)C	0.4	0.495	0.13	0.61	0.138	0.03	0.199	0.976	0.331	0.029	0.301
Compound_437	OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CN)C(C(C1N)O)O)N	0.069	0.814	0.001	0.177	0.233	0.492	0.001	0.008	0.058	0.11	0.105
Compound_438	COC(=O)CP(=O)(OC)OC	0.777	0.074	0.19	0.533	0.348	0.289	0.891	0.992	0.559	0.078	0.555
Compound_439	NCCN(CC)CC	0.032	0.188	0.005	0.16	0.007	0.002	0.0	0.04	0.206	0.663	0.163
Compound_440	CC=CC(=O)C1C(C)C=CCC1(C)C	0.948	0.16	0.815	0.616	0.342	0.068	0.282	0.374	0.728	0.999	0.485
Compound_441	O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.936	0.089	0.592	0.651	0.602	0.858	0.987	0.987	0.162	0.999	0.989
Compound_442	NC(=O)c1cnccn1	0.053	0.173	0.11	0.237	0.11	0.035	0.001	0.074	0.755	0.274	0.166
Compound_443	CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.053	0.544	0.012	0.226	0.132	0.294	0.001	0.008	0.473	0.004	0.114
Compound_444	S=P(N1CC1)(N1CC1)N1CC1	0.585	0.267	0.257	0.478	0.824	0.694	0.066	0.811	0.793	0.987	0.918
Compound_445	CC(=O)Nc1ccc(cc1Br)F	0.948	0.494	0.868	0.653	0.571	0.265	0.934	0.469	0.75	0.974	0.329
Compound_446	CCS(=O)CCSP(=O)(OC)OC	0.827	0.063	0.537	0.62	0.107	0.094	0.854	0.371	0.336	0.993	0.458
Compound_447	CN(c1ccc(cc1)N)C(=O)CN1CCN(CC1)C	0.203	0.46	0.494	0.197	0.05	0.288	0.002	0.087	0.552	0.063	0.067
Compound_448	CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1	0.028	0.63	0.044	0.149	0.293	0.271	0.009	0.026	0.058	0.01	0.087
Compound_449	O=C1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.202	0.319	0.274	0.198	0.753	0.098	0.963	0.008	0.393	0.024	0.212
Compound_450	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@@]32O[C@H]3C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)c1ccccc1)C)C)C	0.898	0.98	0.377	0.903	0.905	0.951	0.246	0.324	0.194	0.157	0.194
Compound_451	Clc1ccc(cc1)C1CCC(CC1)C1=C(O)c2c(C(=O)C1=O)cccc2	0.795	0.621	0.627	0.543	0.963	0.975	0.973	0.937	0.263	0.089	0.967
Compound_452	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1	0.053	0.333	0.12	0.271	0.093	0.861	0.008	0.97	0.332	0.842	0.111
Compound_453	CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC	0.929	0.682	0.426	0.637	0.621	0.077	0.995	0.261	0.586	0.98	0.774
Compound_454	CC(OC(=O)Nc1cccc(c1)Cl)C	0.901	0.452	0.972	0.82	0.614	0.294	0.988	0.779	0.496	0.518	0.223
Compound_455	COc1cc(ccc1N=NC(C(=O)Nc1ccc(cc1)S(=O)(=O)NCCCN(C)C)C(=O)C)N(=O)=O	0.308	0.529	0.014	0.429	0.171	0.591	0.423	0.532	0.385	0.104	0.44
Compound_456	Brc1cc(Br)c(cc1c1ccccc1Br)Br	0.989	0.38	0.979	0.79	0.599	0.338	0.997	0.761	0.818	0.996	0.835
Compound_457	COc1ccccc1C(=O)NS(=O)(=O)c1ccc(cc1)C(=O)Cl	0.166	0.496	0.052	0.283	0.254	0.51	0.386	0.278	0.36	0.63	0.425
Compound_458	BrCC(Cn1c(=O)n(CC(CBr)Br)c(=O)n(c1=O)CC(CBr)Br)Br	0.253	0.262	0.218	0.617	0.176	0.509	0.005	0.944	0.554	0.288	0.721
Compound_459	Cc1ccc2c(n1)c(N)ccc2	0.677	0.883	0.986	0.686	0.225	0.185	0.376	0.996	0.86	0.943	0.884
Compound_460	OC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.839	0.645	0.175	0.695	0.912	0.631	0.971	0.833	0.196	0.996	0.97
Compound_461	O=C([C@H]1NCc2c(C1)cccc2)NC(C)(C)C	0.083	0.468	0.487	0.307	-0.0	0.033	-0.0	0.025	0.221	0.027	0.13
Compound_462	COC(=O)c1ccc2c(c1)ccc(c2)C(=O)OC	0.887	0.617	0.975	0.6	0.104	0.42	0.99	0.262	0.742	0.289	0.897
Compound_463	C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2c1cc(OC)cc2	0.113	0.609	0.333	0.468	0.276	0.847	0.094	0.375	0.365	0.066	0.361
Compound_464	Oc1ccccc1C(C)(C)C	0.815	0.051	0.794	0.63	0.301	0.367	0.121	0.945	0.829	0.988	0.5
Compound_465	CCCCCCCCCCC=CC	0.996	0.053	0.331	0.601	0.408	0.032	0.996	0.952	1.013	1.0	0.845
Compound_466	O=N(=O)c1ccc(c(c1)Cl)Cl	0.995	0.122	0.978	0.654	0.28	0.098	0.999	0.994	0.521	0.999	0.936
Compound_467	CCCCC(CN1CN(CC(CCCC)CC)CC(C1)(C)N)CC	0.053	0.336	0.049	0.148	0.009	0.353	0.035	0.066	0.739	0.558	0.108
Compound_468	CC(=O)c1c(C)cc(cc1C)C(C)(C)C	0.776	0.089	0.721	0.57	0.028	0.098	0.181	0.215	0.942	0.99	0.705
Compound_469	COC1C=CC(O1)OC	0.896	0.191	0.543	0.599	0.18	0.131	0.992	0.95	0.872	0.891	0.598
Compound_470	O=C1N(OCC1(C)C)Cc1ccccc1Cl	0.188	0.665	0.723	0.611	0.2	0.697	0.387	0.951	0.38	0.879	0.766
Compound_471	CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2N(C(=O)C(N(C(=O)C3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CC(CSC1CN3CCC1CC3)C(=O)C2)c1ccccc1	0.747	0.608	0.074	0.329	0.778	0.651	0.775	0.659	0.402	0.969	0.862
Compound_472	CCN(CCNC(=O)COc1ccc(cc1)OC)CC	0.049	0.411	0.061	0.246	0.039	0.186	0.003	0.007	0.058	0.003	0.04
Compound_473	Oc1ccccc1	0.919	0.132	0.863	0.611	0.18	0.041	0.963	0.173	0.915	0.632	0.276
Compound_474	CC(CCCCCCCOP(Oc1ccccc1)Oc1ccccc1)C	0.946	0.595	0.861	0.659	0.772	0.081	0.926	0.685	0.241	0.983	0.542
Compound_475	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C(C)C	0.047	0.497	0.028	0.143	0.019	0.024	0.001	0.015	0.076	0.004	0.052
Compound_476	CCCSC1=NC(=O)CC(=O)N1	0.062	0.299	0.273	0.45	0.049	0.069	0.017	0.553	0.406	0.017	0.26
Compound_477	Clc1ccc(c(c1)Cl)C(Cn1ccnc1)OCc1ccsc1Cl	0.13	0.862	0.834	0.85	0.702	0.862	0.212	0.341	0.495	0.989	0.536
Compound_478	O=n1ccccc1SSc1ccccn1=O	0.952	0.484	0.913	0.524	0.476	0.708	0.967	0.856	0.95	0.986	0.918
Compound_479	COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)c1cccs1	0.952	0.891	0.086	0.508	0.905	0.898	0.761	0.129	0.869	0.156	0.918
Compound_480	CCC(c1cc(cc(c1OC(=O)C)N(=O)=O)N(=O)=O)C	0.613	0.275	0.335	0.721	0.866	0.873	0.994	0.971	0.864	0.966	0.854
Compound_481	Clc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.918	0.716	0.998	0.874	0.918	0.996	0.973	0.992	0.626	0.99	0.995
Compound_482	Oc1ccc2c(c1)cc1c(c2)c2ccc(cc2cc1)O	0.953	0.826	0.952	0.666	0.994	0.983	0.98	0.919	0.867	0.954	0.975
Compound_483	CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(cc1Cl)C(=O)OCC	0.934	0.322	0.986	0.762	0.884	0.732	0.992	0.702	0.568	0.999	0.397
Compound_484	ON=C(C)C	0.622	0.168	0.63	0.513	0.069	0.096	0.817	0.312	0.569	0.945	0.866
Compound_485	Brc1cc(Br)c2c(c1)C(=O)C(=c1oc(=O)c3c([nH]1)c(Br)cc(c3)Br)N2	0.594	0.649	0.988	0.613	0.614	0.652	0.99	0.559	0.476	0.173	0.518
Compound_486	CC(=C)C(=O)O	0.766	0.121	0.063	0.19	0.203	0.002	0.947	0.255	0.65	0.913	0.924
Compound_487	OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.282	0.696	0.454	0.675	0.293	0.79	0.984	0.752	0.286	0.004	0.404
Compound_488	COCc1cc(N)ccc1N	0.415	0.354	0.892	0.564	0.039	0.457	0.968	0.417	0.751	0.209	0.542
Compound_489	O=N(=O)OC(C(ON(=O)=O)CON(=O)=O)CON(=O)=O	0.705	0.258	0.117	0.393	0.049	0.117	0.22	0.891	0.546	0.965	0.285
Compound_490	CCc1ccc(cc1)C1OC2COC(OC2C(O1)C(CO)O)c1ccc(cc1)CC	0.117	0.551	0.121	0.501	0.386	0.65	0.125	0.109	0.177	0.468	0.389
Compound_491	CCCCC(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.458	0.62	0.005	0.28	0.133	0.86	0.047	0.895	0.498	0.593	0.613
Compound_492	CCCCCCCCCC=CCC1CC(=O)OC1=O	0.939	0.189	0.483	0.639	0.548	0.06	1.0	0.994	0.836	0.999	0.798
Compound_493	ON(=O)=O	0.904	0.062	0.712	0.402	0.623	0.098	0.244	0.942	0.911	0.951	0.5
Compound_494	N#N=NS(=O)(=O)c1cccc(c1)C(=O)O	0.309	0.219	0.515	0.343	0.052	0.509	0.045	0.065	0.195	0.034	0.231
Compound_495	Clc1ccc2c(c1)C(=NC(C(=O)N2C)O)c1ccccc1Cl	0.839	0.812	0.91	0.766	0.672	0.864	0.52	0.394	0.746	0.83	0.653
Compound_496	N#CCCNCCNCCC#N	0.032	0.08	0.022	0.332	0.12	0.024	0.0	0.193	0.278	0.154	0.467
Compound_497	OC1CC(C)(C)NC(C1)(C)C	0.051	0.301	0.014	0.382	0.004	0.046	0.072	0.084	0.129	0.238	0.138
Compound_498	CC=O	0.832	0.24	0.402	0.495	0.032	0.489	0.966	0.746	0.896	0.997	0.859
Compound_499	C=CC(=CCC1OC1(C)C)C	0.842	0.298	0.206	0.635	0.524	0.155	0.553	0.997	0.622	0.996	0.974
Compound_500	CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C	0.94	0.689	0.042	0.664	0.056	0.823	0.992	0.767	0.623	0.082	0.238
Compound_501	OCCOCC[NH+](CCOCCO)CCOCCO	0.012	0.045	0.06	0.393	0.058	0.023	0.001	0.091	0.266	0.447	0.432
Compound_502	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C	0.989	1.0	0.3	0.786	0.917	0.875	0.107	0.991	0.114	0.998	0.071
Compound_503	OC1CCCCC1	0.767	0.087	0.061	0.505	0.037	0.066	0.877	0.363	0.362	0.816	0.055
Compound_504	OCCc1c[nH]c2c1cccc2CC	0.071	0.413	0.97	0.491	0.134	0.621	0.032	0.168	0.234	0.187	0.625
Compound_505	CC(c1cccc(c1)C(C)C)C	0.59	0.106	0.687	0.537	0.06	0.058	0.507	0.357	0.759	0.996	0.207
Compound_506	CC(CCC(=O)C)C	0.914	0.034	0.726	0.462	0.013	0.005	0.938	0.063	0.381	0.9	0.738
Compound_507	CCCCC(C(=O)OCCOCCOCCOC(=O)C(CCCC)CC)CC	0.888	0.001	0.164	0.692	0.093	0.086	0.992	0.515	0.536	0.991	0.881
Compound_508	OC(C(C(=O)O)O)C(C(C(=O)O)O)O	0.141	0.112	0.011	0.14	0.094	0.13	0.007	0.545	0.058	0.028	0.5
Compound_509	CC(C#N)C=C	0.913	0.214	0.29	0.612	0.294	0.008	0.961	0.975	0.726	0.993	0.915
Compound_510	Oc1cccc(c1)C(F)(F)F	0.919	0.15	0.816	0.731	0.475	0.031	0.963	0.979	0.195	0.761	0.706
Compound_511	CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C	0.371	0.714	0.793	0.613	0.317	0.846	0.98	0.072	0.745	0.96	0.087
Compound_512	CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO	0.732	0.104	0.209	0.6	0.098	0.846	0.665	0.133	0.077	0.196	0.216
Compound_513	NC(=N)c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(=N)N	0.962	0.556	0.363	0.68	0.358	0.976	0.149	0.952	0.565	0.771	0.336
Compound_514	CCCC(=N)N	0.085	0.108	0.195	0.467	0.014	0.113	0.025	0.571	0.771	0.153	0.093
Compound_515	COC(=O)CCS	0.415	0.052	0.097	0.493	0.093	0.09	0.998	0.851	0.552	0.239	0.741
Compound_516	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC	0.371	0.358	0.22	0.2	0.122	0.629	0.034	0.02	0.366	0.177	0.381
Compound_517	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1	0.053	0.791	0.009	0.068	0.931	0.761	0.055	0.034	0.95	0.007	0.056
Compound_518	Clc1ncc(s1)CN1CN(Cc2ccccc2)CN(C1=NN(=O)=O)C	0.349	0.619	0.152	0.294	0.097	0.84	0.111	0.101	0.41	0.227	0.562
Compound_519	O=c1c2ccccc2c2c3c1ccc1c3c(cc2)sc2c1cccc2	0.794	0.74	0.99	0.626	0.844	0.79	0.967	0.791	0.516	0.984	0.539
Compound_520	CCN(c1cccc(c1)C)C(=O)CC	0.552	0.41	0.322	0.509	0.022	0.08	0.031	0.088	0.427	0.455	0.386
Compound_521	CCCCOC(=O)c1ccccc1C(=O)OCCCC	0.882	0.106	0.591	0.604	0.099	0.049	0.988	0.054	0.701	0.745	0.602
Compound_522	CCN(C(=S)SSC(=S)N(CC)CC)CC	0.206	0.168	0.353	0.598	0.208	0.898	0.037	0.714	0.95	0.999	0.607
Compound_523	CCOC(=O)CC(C(=O)OCC)CC(=O)C	0.733	0.027	0.314	0.622	0.003	0.028	0.972	0.918	0.431	0.999	0.897
Compound_524	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)O)C	0.68	0.746	0.473	0.457	0.628	0.539	0.007	0.553	0.872	0.024	0.9
Compound_525	CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C	0.956	0.064	0.098	0.569	0.583	0.098	0.996	0.928	0.892	0.996	0.98
Compound_526	CC(CCCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC(C2)O)C)C	0.951	0.93	0.408	0.753	0.896	0.959	0.006	0.972	0.082	0.997	0.66
Compound_527	Clc1ccc2c(c1)C(=Nc1c(O2)ccc(c1)O)N1CCNCC1	0.117	0.577	0.28	0.427	0.617	0.247	0.006	0.036	0.511	0.317	0.202
Compound_528	ClC(=O)CCCCCC(C)(C)C	0.99	0.119	0.286	0.679	0.173	0.099	0.998	0.999	0.43	0.995	0.922
Compound_529	COCCOCCOCCOCCOC	0.774	0.042	0.368	0.513	0.11	0.107	0.927	0.299	0.746	0.974	0.785
Compound_530	OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C	0.608	0.889	0.97	0.833	0.093	0.904	0.79	0.852	0.408	0.096	0.438
Compound_531	Cn1cc(nc1)CC(C(=O)O)N	0.123	0.249	0.039	0.211	0.09	0.127	0.001	0.021	0.05	0.003	0.207
Compound_532	O=C1C=C(C)C(=O)c2c1cccc2	0.307	0.373	0.862	0.612	0.052	0.717	0.046	0.968	0.82	0.992	0.993
Compound_533	O=C(NS(=O)(=O)C)CCCC=CC[C@H]1C(=O)C[C@H]([C@@H]1C=C[C@H](COc1ccccc1)O)O	0.486	0.585	0.037	0.333	0.202	0.898	0.712	0.444	0.393	0.349	0.302
Compound_534	CN=C(Nc1nc2c(s1)cccc2)O	0.57	0.7	0.275	0.395	0.234	0.868	0.215	0.26	0.841	0.141	0.35
Compound_535	OC(=O)CCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.068	0.397	0.03	0.152	0.142	0.144	0.003	0.039	0.286	0.002	0.079
Compound_536	COc1cc(N)c(cc1S(=O)(=O)Nc1ccccc1)OC	0.177	0.201	0.914	0.47	0.462	0.615	0.49	0.227	0.206	0.024	0.266
Compound_537	OCC(=O)Nc1c(C)cccc1CC	0.415	0.368	0.588	0.482	0.026	0.094	0.897	0.01	0.303	0.002	0.105
Compound_538	c1cccnc1	0.529	0.185	0.574	0.509	0.017	0.083	0.224	0.035	0.972	0.928	0.422
Compound_539	CCC1CCC(OC1)c1ccc(cc1)c1cc(F)c(c(c1)F)C(Oc1cc(F)c(c(c1)F)F)(F)F	0.728	0.562	0.801	0.821	0.983	0.681	0.78	0.792	0.484	0.949	0.951
Compound_540	FC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl	0.698	0.662	0.635	0.635	0.554	0.879	0.987	0.994	0.523	0.969	0.928
Compound_541	COCCOc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCCCO)(C)C	0.415	0.489	0.654	0.711	0.681	0.702	0.946	0.585	0.317	0.501	0.727
Compound_542	CC1C(C)(C)C2C(C1(C)C)CCCC2	0.993	0.359	0.176	0.544	0.401	0.195	0.524	0.87	0.687	0.994	0.415
Compound_543	OC(=O)CCCCCCCCCCCC(=O)O	0.754	0.021	0.167	0.12	0.12	0.025	0.063	0.036	0.039	0.16	0.087
Compound_544	CSc1ccc(cc1)C(=O)c1[nH]c(=O)[nH]c1C	0.053	0.458	0.233	0.455	0.184	0.44	0.037	0.005	0.058	0.009	0.668
Compound_545	Cc1cc(C2CCCCC2)n(c(=O)c1)O	0.594	0.463	0.091	0.49	0.869	0.964	0.105	0.361	0.934	0.096	0.702
Compound_546	O=CC1=C(CC(CC1)(C)C)c1ccc(cc1)Cl	0.927	0.439	0.667	0.638	0.451	0.91	0.92	0.893	0.725	0.991	0.831
Compound_547	CCCOc1ccc(cc1c1nc2c(CCC)nn(c2c(=O)[nH]1)C)S(=O)(=O)NCCC1CCCN1C	0.65	0.829	0.003	0.263	0.338	0.633	0.331	0.313	0.351	0.861	0.147
Compound_548	CCOC(=O)C(NC1CCC(CC1C)CC1CCC(C(C1)C)NC(C(=O)OCC)CC(=O)OCC)CC(=O)OCC	0.138	0.41	0.181	0.458	0.327	0.137	0.246	0.113	0.391	0.694	0.221
Compound_549	CCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.813	0.57	0.394	0.629	0.538	0.567	0.996	0.97	0.825	0.964	0.623
Compound_550	CC(COC(=O)C=C)O	0.946	0.083	0.121	0.712	0.728	0.555	0.967	0.99	0.668	0.775	0.333
Compound_551	OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.866	0.078	0.329	0.631	0.238	0.078	0.908	0.116	0.034	0.412	0.875
Compound_552	N#Cc1c(Cl)c(C#N)c(c(c1S(=O)(=O)O)Cl)S(=O)(=O)O	0.475	0.41	0.703	0.385	0.717	0.652	0.766	0.913	0.435	0.645	0.103
Compound_553	OC(=O)CCCCCCCCCCC(=O)O	0.754	0.021	0.167	0.12	0.12	0.025	0.063	0.036	0.039	0.16	0.087
Compound_554	COc1ccc(cc1N=NC(C(=O)Nc1ccccc1OC)C(=O)C)N(=O)=O	0.466	0.79	0.978	0.638	0.392	0.696	0.025	0.624	0.394	0.961	0.807
Compound_555	O=N(=O)c1ccc(c(c1)Cl)N	0.971	0.183	0.972	0.708	0.266	0.285	0.996	0.995	0.75	0.996	0.747
Compound_556	O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O	0.787	0.624	0.869	0.389	0.558	0.91	0.899	0.543	0.454	0.384	0.971
Compound_557	CCC(c1ccccc1O)C	0.534	0.13	0.302	0.659	0.212	0.137	0.326	0.77	0.523	0.965	0.292
Compound_558	Oc1cc(C)c(c(c1)C)Cl	0.761	0.133	0.417	0.641	0.472	0.168	0.329	0.115	0.744	0.958	0.675
Compound_559	CC(=O)CC(=O)N	0.108	0.05	0.049	0.222	0.007	0.014	0.325	0.015	0.488	0.133	0.16
Compound_560	Oc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl	0.981	0.715	0.877	0.796	0.92	0.818	0.988	0.995	0.908	0.991	0.987
Compound_561	CCOCCOCCOC(=O)C	0.801	0.012	0.48	0.636	0.156	0.059	0.912	0.093	0.61	0.996	0.841
Compound_562	C1C2C=CC1NC2=O	0.018	0.455	0.182	0.429	0.048	0.02	0.006	0.926	0.572	0.597	0.071
Compound_563	O1COCOC1	0.885	0.11	0.429	0.519	0.171	0.103	0.761	0.876	0.834	0.872	0.608
Compound_564	CC(CC1NC(CC(C)C)SC(S1)CC(C)C)C	0.093	0.251	0.398	0.324	0.392	0.21	0.002	0.171	0.688	0.683	0.056
Compound_565	O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C	0.435	0.735	0.142	0.425	0.286	0.696	0.798	0.155	0.058	0.027	0.354
Compound_566	CS(=O)(=O)OCCCCOS(=O)(=O)C	0.817	0.053	0.204	0.516	0.023	0.099	0.998	0.174	0.253	0.99	0.283
Compound_567	CCSc1nnc(c(=O)n1N)C(C)(C)C	0.27	0.513	0.379	0.45	0.315	0.226	0.021	0.059	0.367	0.053	0.286
Compound_568	CC(=O)N(c1ccc(cc1C)N=Nc1ccccc1C)C(=O)C	0.905	0.782	0.953	0.711	0.347	0.881	0.953	0.256	0.706	0.978	0.517
Compound_569	CCC(CO)C	0.636	0.061	0.056	0.494	0.02	0.011	0.952	0.031	0.348	0.535	0.569
Compound_570	CCCC1CO1	0.828	0.194	0.102	0.582	0.109	0.043	0.991	0.679	0.786	1.0	0.941
Compound_571	OC1CCCCC1C(CC(C1CCCCC1)(C)C)C	0.928	0.558	0.119	0.419	0.335	0.385	0.767	0.606	0.498	0.949	0.344
Compound_572	CCc1cccc(c1NC(=O)CS(=O)(=O)O)C	0.157	0.39	0.188	0.383	0.092	0.31	0.392	0.038	0.385	0.016	0.232
Compound_573	ClC1CCCC1	0.962	0.241	0.401	0.638	0.318	0.206	0.99	0.968	0.636	0.998	0.569
Compound_574	O=c1nc[nH]c2c1[nH]cn2	0.132	0.425	0.27	0.357	0.146	0.752	0.001	0.394	0.421	0.072	0.2
Compound_575	CCCCCc1cc(O)c2c(c1)OC(C1C2C=C(CC1)C(=O)O)(C)C	0.632	0.576	0.119	0.436	0.887	0.622	0.803	0.833	0.575	0.993	0.711
Compound_576	ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F	0.952	0.652	0.729	0.581	0.934	0.098	0.979	0.939	0.467	0.752	0.642
Compound_577	CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C	0.448	0.726	0.024	0.04	0.093	0.673	0.04	0.013	0.418	0.015	0.201
Compound_578	OCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C1)C)C)O)OC)C)C)C)C	0.942	0.839	0.04	0.828	0.424	0.898	0.008	0.989	0.95	0.253	0.376
Compound_579	Cc1ccc(c(c1)Cl)N(=O)=O	0.949	0.111	0.918	0.712	0.573	0.127	1.0	0.994	0.813	0.999	0.918
Compound_580	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C	0.941	0.99	0.006	0.664	0.953	0.828	0.021	0.99	0.574	0.986	0.256
Compound_581	CCCCN1CCCC1=O	0.254	0.419	0.294	0.524	0.013	0.034	0.088	0.092	0.499	0.952	0.432
Compound_582	O=C1NC2(OC31CC(C)(C)NC(C3)(C)C)CCCCCCCCCCC2	0.193	0.518	0.009	0.343	0.012	0.268	0.037	0.021	0.313	0.578	0.127
Compound_583	Nc1ccc(c(c1Cl)Cl)Cl	0.932	0.218	0.997	0.606	0.125	0.313	0.997	0.974	0.825	0.992	0.399
Compound_584	O=C(C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)Nc1cc(Cl)c(cc1Cl)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C	0.602	0.666	0.996	0.778	0.832	0.733	0.913	0.808	0.436	0.997	0.683
Compound_585	CCCCCCCCO	0.919	0.03	0.113	0.556	0.069	0.063	0.937	0.494	0.204	0.901	0.571
Compound_586	Cc1cnc[nH]1	0.429	0.292	0.4	0.334	0.184	0.773	0.0	0.251	0.813	0.338	0.788
Compound_587	C=CC1CN2CCC1CC2C(c1ccnc2c1cccc2)O	0.053	0.222	0.768	0.266	0.229	0.336	0.017	0.032	0.349	0.593	0.145
Compound_588	CC(CCOC(=O)C)C	0.814	0.015	0.665	0.63	0.049	0.012	0.991	0.212	0.188	0.289	0.721
Compound_589	C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O	0.284	0.402	0.14	0.434	0.405	0.133	0.008	0.991	0.28	0.206	0.538
Compound_590	OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C	0.309	0.641	0.101	0.297	0.124	0.614	0.019	0.011	0.464	0.077	0.621
Compound_591	O=C([C@@H](c1ccccc1)NC(=O)c1c[nH]c2c(c1=O)nccc2)NC1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.59	0.404	0.027	0.155	0.488	0.279	0.176	0.21	0.229	0.018	0.162
Compound_592	COc1cc(C)ccc1C(C)(C)C	0.387	0.083	0.847	0.588	0.135	0.293	0.048	0.199	0.976	0.99	0.596
Compound_593	CCOP(=S)(SCS(=O)(=O)CC)OCC	0.702	0.066	0.742	0.517	0.339	0.304	0.781	0.722	0.316	0.995	0.378
Compound_594	CN(CCN(c1ccccn1)Cc1cccs1)C	0.131	0.627	0.008	0.098	0.093	0.609	0.097	0.12	0.56	0.006	0.057
Compound_595	CC(CCc1ccc(cc1)O)C	0.79	0.12	0.863	0.579	0.61	0.847	0.392	0.789	0.248	0.239	0.07
Compound_596	CCOP(=O)(SCS(=O)CC)OCC	0.771	0.056	0.758	0.554	0.322	0.33	0.781	0.082	0.234	0.992	0.472
Compound_597	CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl	0.342	0.5	0.398	0.434	0.099	0.624	0.25	0.166	0.426	0.279	0.5
Compound_598	C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.765	0.673	0.909	0.703	0.227	0.655	0.981	0.987	0.427	0.472	0.268
Compound_599	CCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCOC(Nc1ccc(c(c1)NC(=O)OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC)C)O	0.514	0.529	0.429	0.572	0.714	0.588	0.327	0.308	0.373	0.195	0.582
Compound_600	CN([C@H](c1ccccc1)CCOc1cccc2c1cccc2)C	0.035	0.632	0.366	0.34	0.377	0.833	0.008	0.888	0.516	0.017	0.295
Compound_601	CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C	0.053	0.372	0.02	0.177	0.203	0.551	0.023	0.041	0.289	0.003	0.087
Compound_602	Oc1ccc(cc1)C=Cc1cc(O)cc(c1)O	0.916	0.856	0.854	0.721	0.905	0.898	0.991	0.987	0.95	0.215	0.794
Compound_603	CON=C(C(=O)NC1C(=O)N2C1SCC(=C2C(=O)[O-])C[n+]1cccc2c1CCC2)c1csc(n1)N	0.558	0.34	0.054	0.153	0.391	0.499	0.007	0.711	0.066	0.082	0.158
Compound_604	Cc1ccc(cc1NC(=O)OCC)Cl	0.873	0.452	0.962	0.595	0.635	0.412	0.953	0.51	0.372	0.407	0.301
Compound_605	Clc1ccc(cc1)C(c1cccc(c1)Cl)C(Cl)Cl	0.868	0.482	0.728	0.52	0.938	0.939	0.953	0.967	0.369	0.998	0.737
Compound_606	C[NH2+]C[C@@H](CO)O	0.003	0.163	0.136	0.343	0.02	0.002	0.0	0.055	0.17	0.008	0.072
Compound_607	ICCC(COC(=O)C)COC(=O)C	0.847	0.105	0.439	0.721	0.197	0.216	0.891	0.996	0.658	0.833	0.898
Compound_608	O=C(c1ccccc1)O[C@H]1C[C@@H]2CCC([C@H]1C(=O)O)N2	0.045	0.488	0.051	0.25	0.012	0.101	0.039	0.005	0.053	0.162	0.097
Compound_609	CCCCC1NC(=C(N1Cc1ccc(cc1)Br)Cl)CO	0.346	0.44	0.19	0.265	0.156	0.592	0.001	0.288	0.405	0.813	0.188
Compound_610	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	0.865	0.178	0.041	0.626	0.319	0.773	0.768	0.844	0.315	0.103	0.752
Compound_611	CNC(=CN(=O)=O)NCCSCc1csc(n1)CN(C)C	0.053	0.476	0.0	0.154	0.204	0.615	0.002	0.008	0.203	0.023	0.572
Compound_612	C1CNCCO1	0.037	0.059	0.01	0.325	0.008	0.002	0.001	0.009	0.304	0.257	0.113
Compound_613	OC(=O)Cn1cnnn1	0.198	0.267	0.107	0.259	0.042	0.093	0.001	0.332	0.387	0.0	0.344
Compound_614	CCCCCCCCCCCCNCCCNCC(=O)O	0.073	0.11	0.019	0.147	0.106	0.019	0.113	0.013	0.317	0.027	0.05
Compound_615	OP(=O)(CN(CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)O	0.469	0.122	0.002	0.086	0.256	0.203	0.02	0.006	0.535	0.06	0.314
Compound_616	Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1	0.409	0.611	0.779	0.76	0.804	0.741	0.04	0.65	0.236	0.989	0.333
Compound_617	CC(CN=C(N1CCN=C1O)O)C	0.203	0.409	0.039	0.321	0.011	0.071	0.001	0.006	0.253	0.047	0.155
Compound_618	FC(CC(F)(F)F)F	0.916	0.078	0.292	0.605	0.295	0.06	0.973	0.816	0.675	1.0	0.894
Compound_619	O=c1[nH]c2ccccc2c(=O)[nH]1	0.713	0.653	0.962	0.471	0.126	0.254	0.962	0.461	0.841	0.046	0.776
Compound_620	OC(=O)COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC(=O)O)(C)C	0.542	0.518	0.389	0.507	0.681	0.695	0.991	0.087	0.277	0.953	0.902
Compound_621	Cc1onc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1	0.079	0.308	0.046	0.091	0.582	0.596	0.138	0.115	0.058	0.008	0.258
Compound_622	COC(CCOC(=O)C)C	0.877	0.011	0.135	0.573	0.046	0.015	0.923	0.484	0.791	0.144	0.696
Compound_623	Clc1ccccc1CN1CCc2c(C1)ccs2	0.053	0.541	0.094	0.102	0.261	0.769	0.02	0.046	0.558	0.584	0.124
Compound_624	COc1ccc(cc1)C	0.806	0.091	0.855	0.699	0.093	0.493	0.83	0.009	0.795	0.935	0.217
Compound_625	CC(CN1CCOCC1)(C=NCCCCCCN=CC(CN1CCOCC1)(C)C)C	0.122	0.444	0.179	0.164	0.042	0.405	0.031	0.549	0.197	0.346	0.132
Compound_626	OC(=O)CCN(C(=O)c1c(I)cc(c(c1I)N)I)c1ccccc1	0.297	0.489	0.148	0.288	0.525	0.322	0.974	0.182	0.304	0.002	0.166
Compound_627	CC(C12CCC(O2)(C(C1)O)C)C	0.888	0.74	0.005	0.469	0.318	0.169	0.774	0.535	0.382	0.845	0.429
Compound_628	Clc1ccccc1	0.958	0.153	0.84	0.59	0.12	0.067	0.999	0.622	0.983	0.998	0.087
Compound_629	CC(C(=O)OCC)C=C	0.763	0.025	0.694	0.724	0.241	0.008	0.99	0.995	0.35	0.992	0.916
Compound_630	OC(=O)CBr	0.48	0.035	0.051	0.438	0.541	0.105	0.608	0.998	0.396	0.112	0.824
Compound_631	CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O	0.471	0.721	0.251	0.318	0.639	0.639	0.947	0.126	0.163	0.087	0.851
Compound_632	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]cnc2=O	0.347	0.514	0.068	0.355	0.088	0.137	0.002	0.468	0.072	0.067	0.732
Compound_633	O=c1cccc([nH]1)C(F)(F)F	0.442	0.331	0.056	0.495	0.761	0.202	0.926	0.546	0.801	0.283	0.737
Compound_634	Clc1ccc(c(c1)Cl)C=[C]1([CH2]=N[CH2]=N1)C(C(C)(C)C)O	0.428	0.646	0.056	0.495	0.574	0.555	0.038	0.546	0.446	0.499	0.704
Compound_635	CC1(C)C2CCC1(C)C=C2	0.967	0.331	0.184	0.642	0.727	0.072	0.623	0.842	0.476	0.99	0.393
Compound_636	NNC(C)(C)C	0.264	0.043	0.313	0.497	0.047	0.198	0.31	0.678	0.409	0.51	0.234
Compound_637	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	0.966	0.005	0.231	0.786	0.168	0.091	0.998	0.068	0.207	0.982	0.887
Compound_638	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.145	0.06	0.998	0.537	0.171	0.996	0.89
Compound_639	CCCCCCC(CO)O	0.896	0.227	0.05	0.548	0.13	0.098	0.93	0.035	0.145	0.444	0.219
Compound_640	O=C(c1ccccc1O)Oc1ccccc1	0.822	0.736	0.253	0.746	0.633	0.098	0.957	0.072	0.282	0.452	0.584
Compound_641	Clc1c(C)cccc1Cl	0.873	0.076	0.918	0.633	0.153	0.087	0.996	0.933	0.862	0.999	0.141
Compound_642	Oc1ccccc1Cc1ccccc1O	0.809	0.593	0.807	0.674	0.688	0.636	0.973	0.989	0.771	0.845	0.679
Compound_643	C=CCCCCCCCCC(=O)NCC(=O)O	0.065	0.149	0.022	0.267	0.208	0.017	0.003	0.757	0.166	0.03	0.306
Compound_644	ClCC(=O)N(c1c(Cl)cccc1Cl)c1ccccc1	0.956	0.536	0.775	0.624	0.941	0.68	1.0	0.993	0.426	0.951	0.975
Compound_645	O1COCC2(C1)COCOC2	0.741	0.394	0.403	0.495	0.039	0.132	0.486	0.732	0.69	0.972	0.878
Compound_646	CC(=C)C(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.996	0.076	0.37	0.8	0.877	0.156	1.0	0.973	0.521	0.99	0.953
Compound_647	O=C1C=C(c2c(C1=NNc1c(O)ccc3c1cccc3)ccc(c2)N(=O)=O)S(=O)(=O)[O-]	0.763	0.544	0.944	0.58	0.815	0.801	0.966	0.978	0.453	0.431	0.47
Compound_648	CC(CN(CC(O)C)CC(O)C)O	0.034	0.032	0.061	0.108	0.041	0.025	0.008	0.087	0.238	0.019	0.084
Compound_649	CCCCCCCCCCCCOC(=O)c1ccc(c(c1)NC(=O)C([N+]1(Cc2ccccc2)C(=O)NC(=O)C1OCC)C(=O)c1ccc(cc1)OC)Cl	0.733	0.716	0.927	0.566	0.858	0.764	0.363	0.356	0.408	0.965	0.516
Compound_650	Clc1ccc2c(c1)oc(n2)Cl	0.209	0.54	0.972	0.532	0.76	0.635	0.256	0.499	0.993	0.959	0.849
Compound_651	CCCCCCCCCCCCCCCCCCCCCCN(C)C	0.94	0.231	0.003	0.11	0.056	0.823	0.992	0.45	0.934	0.444	0.428
Compound_652	CCOC(=O)c1cn[nH]c1N	0.065	0.287	0.522	0.505	0.392	0.613	0.04	0.003	0.474	0.017	0.508
Compound_653	OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2c1cc(Br)c(=O)c2Br)Br)O	0.785	0.707	0.932	0.577	0.703	0.673	0.995	0.942	0.177	0.645	0.947
Compound_654	O=N(=O)c1ccc2c(c1)[nH]c(=O)[nH]2	0.79	0.461	0.859	0.474	0.076	0.471	0.007	0.913	0.78	0.503	0.462
Compound_655	ClCC(=O)c1ccc(c(c1)F)F	0.943	0.111	0.951	0.73	0.65	0.633	0.993	0.998	0.628	0.994	0.872
Compound_656	CCCCCn1cc(c2c1cccc2)C(=O)c1ccccc1I	0.745	0.552	0.878	0.65	0.434	0.44	0.867	0.982	0.462	0.535	0.65
Compound_657	CCCCCCC(=O)O	0.526	0.007	0.188	0.131	0.032	0.003	0.966	0.13	0.067	0.901	0.169
Compound_658	O=C([C@@H]1COc2c(O1)cccc2)N1CC[NH2+]CC1	0.026	0.379	0.114	0.402	0.023	0.057	0.02	0.156	0.219	0.047	0.126
Compound_659	Oc1c(Cl)cc(c(c1Cl)Cl)Cl	0.924	0.149	0.633	0.74	0.853	0.899	0.991	0.996	0.819	0.994	0.918
Compound_660	O[C@H](COc1ccc(cc1)NC(=O)C)CNC(C)C	0.022	0.466	0.002	0.221	0.245	0.134	0.001	0.0	0.186	0.002	0.028
Compound_661	COC(=O)c1sc(c(c1C)C#N)N	0.306	0.454	0.451	0.488	0.293	0.333	0.925	0.471	0.638	0.263	0.543
Compound_662	Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.921	0.339	0.995	0.63	0.774	0.648	0.034	0.975	0.464	0.175	0.415
Compound_663	ONC(=O)c1ccccc1	0.87	0.377	0.95	0.366	0.01	0.624	0.854	0.069	0.069	0.503	0.157
Compound_664	BrC(=Cc1ccccc1)N(=O)=O	0.896	0.36	0.622	0.635	0.146	0.573	0.999	0.996	0.927	0.994	0.86
Compound_665	Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C	0.829	0.561	0.741	0.607	0.837	0.171	0.969	0.853	0.693	0.996	0.726
Compound_666	CC(=O)O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.256	0.516	0.237	0.282	0.867	0.454	0.956	0.203	0.348	0.01	0.103
Compound_667	ClCS(=O)(=O)Nc1c(Oc2ccc(cc2Cl)Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.641	0.639	0.519	0.725	0.545	0.664	0.938	0.915	0.511	0.543	0.773
Compound_668	CCS(=O)(=O)CCn1c(C)ncc1N(=O)=O	0.167	0.413	0.181	0.364	0.194	0.194	0.016	0.57	0.365	0.31	0.556
Compound_669	O=C(c1ccccc1)Oc1c(C)cc(c2c1cccc2)O	0.595	0.719	0.755	0.671	0.959	0.932	0.905	0.735	0.799	0.905	0.664
Compound_670	c1ccc(cc1)c1ccccc1	0.988	0.631	0.952	0.832	0.181	0.236	0.997	0.826	0.979	0.99	0.832
Compound_671	OCCN(c1nc2c(n1C)c(=O)n(c(=O)n2C)C)C	0.194	0.569	0.006	0.186	0.192	0.12	0.001	0.065	0.079	0.001	0.235
Compound_672	COC=O	0.854	0.103	0.407	0.505	0.195	0.201	0.942	0.924	0.903	0.883	0.787
Compound_673	O=NN1CCOCC1	0.061	0.29	0.175	0.443	0.025	0.053	0.009	0.885	0.493	0.156	0.297
Compound_674	CCCCOP(=O)(OCCCC)OCCCC	0.827	0.047	0.346	0.585	0.08	0.042	0.996	0.451	0.596	0.985	0.642
Compound_675	Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N	0.952	0.819	0.883	0.878	0.905	0.894	0.926	0.969	0.966	0.872	0.918
Compound_676	CCC(=O)N(c1ccccc1)C1CCNCC1	0.331	0.364	0.028	0.266	0.02	0.077	0.0	0.007	0.097	0.386	0.075
Compound_677	Cn1c(=O)n(C)c2c(c1=O)[nH]cn2	0.087	0.207	0.051	0.287	0.131	0.726	0.0	0.05	0.441	0.001	0.075
Compound_678	NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C	0.808	0.435	0.04	0.339	0.174	0.262	0.829	0.027	0.33	0.366	0.5
Compound_679	Nc1nc2c(s1)cccc2	0.896	0.786	0.98	0.73	0.186	0.847	0.297	0.313	0.975	0.869	0.202
Compound_680	c1ccc2c(c1)[nH]nn2	0.475	0.552	0.966	0.528	0.439	0.435	0.957	0.146	0.971	0.498	0.681
Compound_681	N=c1[nH]c(=N)[nH]c(=N)[nH]1	0.651	0.321	0.86	0.454	0.331	0.165	0.002	0.388	0.866	0.283	0.488
Compound_682	O=C1CC[C@H](N1C)c1cccnc1	0.065	0.192	0.049	0.423	0.003	0.143	0.003	0.001	0.369	0.001	0.137
Compound_683	NC(=O)c1cccc(c1Cl)Cl	0.809	0.274	0.459	0.315	0.089	0.343	0.997	0.799	0.696	0.768	0.369
Compound_684	COC(=O)Nc1nc2c([nH]1)cccc2	0.217	0.526	0.907	0.463	0.365	0.765	0.118	0.428	0.554	0.311	0.864
Compound_685	CN(P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C)C	0.681	0.065	0.627	0.507	0.45	0.437	0.009	0.352	0.797	0.753	0.559
Compound_686	COC(=O)c1ccccc1C(=O)OC	0.923	0.081	0.679	0.51	0.036	0.021	0.994	0.006	0.731	0.218	0.229
Compound_687	CSc1nc(NC(C)C)nc(n1)NC(C)C	0.882	0.149	0.734	0.435	0.057	0.098	0.0	0.008	0.518	0.599	0.514
Compound_688	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.984	1.0	0.016	0.874	0.944	0.898	0.037	0.405	0.058	0.996	0.168
Compound_689	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	0.952	0.658	0.923	0.652	0.887	0.089	0.999	0.684	0.845	0.955	0.75
Compound_690	O[C@@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.878	0.938	0.016	0.535	0.831	0.88	0.003	0.335	0.12	0.98	0.288
Compound_691	CO[C@@H]1C[C@@H](C[C@H]2CC[C@@H]([C@@H](O2)[C@H](C(=O)O)C)C)O[C@@]2([C@@H]1C)O[C@](C[C@H]2C)(C)[C@H]1CC[C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@@H](C[C@@H]1C)C	0.782	0.855	0.0	0.31	0.8	0.635	0.835	0.152	0.055	0.313	0.81
Compound_692	OC(=O)c1ccccc1O	0.37	0.199	0.163	0.423	0.128	0.031	0.078	0.094	0.321	0.288	0.076
Compound_693	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	0.168	0.38	0.205	0.24	0.051	0.09	0.003	0.049	0.058	0.001	0.087
Compound_694	FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F	0.702	0.114	0.182	0.741	0.204	0.19	0.941	0.871	0.338	0.889	0.205
Compound_695	CCCC(C(=O)O)CCC	0.607	0.011	0.065	0.187	0.084	0.006	0.919	0.116	0.244	0.805	0.281
Compound_696	O=C(N(C)C)Nc1cccc(c1)C(F)(F)F	0.892	0.426	0.865	0.766	0.267	0.098	0.777	0.989	0.52	0.048	0.231
Compound_697	FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.703	0.114	0.182	0.782	0.225	0.216	0.96	0.839	0.335	0.889	0.205
Compound_698	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.746	0.114	0.182	0.782	0.321	0.251	0.988	0.839	0.336	0.889	0.205
Compound_699	Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C	0.053	0.281	0.32	0.239	0.5	0.183	0.011	0.48	0.355	0.049	0.066
Compound_700	Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl	0.973	0.582	0.688	0.721	0.093	0.465	0.837	0.759	0.724	0.991	0.995
Compound_701	CCCCCCCCCc1ccc(cc1)O	0.934	0.137	0.355	0.573	0.595	0.836	0.416	0.949	0.963	0.978	0.723
Compound_702	O=NN1CCCC1	0.092	0.303	0.167	0.455	0.024	0.219	0.016	0.921	0.645	0.454	0.441
Compound_703	CC1(C)NCOC1	0.048	0.298	0.197	0.352	0.011	0.013	0.008	0.019	0.207	0.002	0.238
Compound_704	O=C1NC(=O)[C@@H]2[C@H]1CC=CC2	0.165	0.42	0.135	0.378	0.148	0.14	0.098	0.796	0.767	0.844	0.354
Compound_705	O=C=NC1CCCCC1	0.887	0.363	0.386	0.528	0.034	0.586	0.073	0.93	0.752	0.959	0.576
Compound_706	O=C1Cc2c(N1C)cccc2	0.391	0.416	0.951	0.503	0.038	0.064	0.881	0.261	0.802	0.022	0.369
Compound_707	COc1nc(NC(C)C)nc(n1)NC(C)C	0.526	0.077	0.734	0.435	0.019	0.088	0.0	0.008	0.545	0.763	0.334
Compound_708	O=C1NC(=O)NC1(c1ccccc1)c1ccccc1	0.257	0.566	0.348	0.317	0.093	0.456	0.855	0.01	0.382	0.018	0.78
Compound_709	CC(=C)c1ccc(cc1)C(=O)C	0.982	0.457	0.633	0.528	0.028	0.266	0.886	0.905	0.579	0.998	0.868
Compound_710	COc1ccc(cc1)C(c1cncnc1)(C1CC1)O	0.204	0.771	0.785	0.593	0.546	0.394	0.01	0.464	0.587	0.145	0.705
Compound_711	CC(C(c1ccc(cc1)C(C(=O)O)C)O)C	0.02	0.134	0.003	0.148	0.107	0.051	0.109	0.005	0.136	0.069	0.15
Compound_712	Oc1ccc(c(c1)C(C)(C)C)O	0.885	0.083	0.875	0.633	0.63	0.098	0.118	0.977	0.765	0.986	0.663
Compound_713	O=N(=O)c1cc(C2CCCCC2)c(c(c1)N(=O)=O)O	0.747	0.306	0.333	0.607	0.931	0.915	0.985	0.989	0.888	0.978	0.893
Compound_714	COCN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC	0.704	0.414	0.194	0.352	0.129	0.067	0.002	0.482	0.773	0.799	0.431
Compound_715	CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.886	0.145	0.366	0.573	0.527	0.989	0.327	0.817	0.932	0.887	0.407
Compound_716	O=C1CCCCCCCCCCCC(=O)OCCO1	0.95	0.118	0.3	0.703	0.139	0.098	0.968	0.751	0.219	0.988	0.857
Compound_717	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.952	0.907	0.068	0.373	0.984	0.996	0.006	0.065	0.045	0.998	0.934
Compound_718	O=C1C(=CC(C=C1C(C)(C)C)(C)O)C(C)(C)C	0.904	0.332	0.492	0.605	0.597	0.491	0.468	0.99	0.707	0.992	0.829
Compound_719	CC(c1cccc(c1O)C(C)(C)C)(C)C	0.73	0.051	0.34	0.572	0.238	0.613	0.056	0.84	0.853	0.988	0.5
Compound_720	OCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.305	0.321	0.323	0.637	0.717	0.862	0.972	0.949	0.154	0.235	0.096
Compound_721	CC(c1ccc(cc1)O)(C)C	0.922	0.067	0.672	0.592	0.649	0.857	0.643	0.197	0.81	0.701	0.211
Compound_722	c1ccc(cc1)Nc1cccc2c1cccc2	0.985	0.827	0.978	0.703	0.864	0.769	0.998	0.991	0.853	1.0	0.977
Compound_723	CC(C(=O)OCC(C(C(C)C)OC(=O)C(C)C)(C)C)C	0.836	0.025	0.199	0.592	0.136	0.034	0.988	0.306	0.164	0.102	0.776
Compound_724	CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC	0.871	0.025	0.083	0.685	0.128	0.177	0.992	0.83	0.489	0.935	0.89
Compound_725	CCCCC(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC	0.952	0.671	0.071	0.635	0.909	0.575	0.995	0.918	0.594	0.992	0.943
Compound_726	CCCCC(C(=O)c1ccccc1)(C(=O)c1ccccc1)OC	0.73	0.661	0.101	0.516	0.09	0.903	0.734	0.89	0.412	0.016	0.921
Compound_727	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	0.964	0.108	0.591	0.596	0.09	0.108	0.993	0.27	0.756	0.995	0.825
Compound_728	OC(=O)/C=C/c1ccc(c(c1)O)O	0.881	0.221	0.2	0.403	0.849	0.098	0.42	0.968	0.274	0.953	0.267
Compound_729	[O-]C(=O)Cc1ccccc1	0.221	0.133	0.317	0.362	0.026	0.011	0.998	0.183	0.355	0.166	0.568
Compound_730	CNC(=O)Oc1cccc2c1OC(C2O)(C)C	0.496	0.455	0.025	0.297	0.221	0.024	0.019	0.601	0.368	0.038	0.245
Compound_731	Oc1cccc2c1nccc2	0.69	0.785	0.662	0.579	0.23	0.456	0.129	0.923	0.451	0.996	0.966
Compound_732	COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1OC)OC	0.872	0.721	0.925	0.827	0.871	0.875	0.994	0.837	0.792	0.923	0.953
Compound_733	CON=C(c1ccccc1Oc1ccccc1)C(=O)NC	0.112	0.749	0.698	0.428	0.118	0.781	0.854	0.393	0.419	0.708	0.517
Compound_734	CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O	0.95	0.443	0.331	0.489	0.133	0.291	0.991	0.953	0.558	0.672	0.423
Compound_735	C=CC(OC(=O)C)(CCC=C(C)C)C	0.923	0.022	0.286	0.669	0.478	0.057	0.785	1.0	0.822	0.989	0.871
Compound_736	CC(=O)Oc1ccccc1C(=O)Oc1ccccc1	0.627	0.734	0.66	0.712	0.309	0.042	0.89	0.091	0.87	0.177	0.525
Compound_737	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)O)C)C	0.942	1.0	0.034	0.882	0.879	0.854	0.033	0.665	0.042	0.191	0.153
Compound_738	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.98	1.0	0.007	0.931	0.679	0.862	0.008	0.012	0.023	0.017	0.056
Compound_739	CC(CCC[C@@H]1CC[C@](CC1)(C)C(=O)O)C	0.807	0.104	0.533	0.201	0.24	0.031	0.674	0.308	0.023	0.399	0.069
Compound_740	CCOC(=O)/C=C(/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC)\C)\C	0.952	0.511	0.988	0.841	0.5	0.856	0.213	0.976	0.901	0.979	0.941
Compound_741	CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C	0.809	0.893	0.979	0.867	0.713	0.847	0.959	0.951	0.94	0.043	0.831
Compound_742	CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C	0.899	0.243	0.445	0.416	0.14	0.012	0.757	0.323	0.464	0.992	0.157
Compound_743	OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C	0.693	0.413	0.059	0.297	0.669	0.573	0.882	0.258	0.272	0.967	0.309
Compound_744	C/C(=C\C=C\C(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C	0.944	0.269	0.785	0.523	0.905	0.898	0.997	0.884	0.934	0.994	0.576
Compound_745	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.975	1.0	0.09	0.926	0.981	0.945	0.095	0.919	0.36	0.996	0.168
Compound_746	C=C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2	0.964	1.0	0.036	0.618	0.98	0.927	0.019	0.964	0.174	0.992	0.3
Compound_747	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)C(=O)C)C)C)C	0.995	1.0	0.062	0.773	0.886	0.967	0.033	0.805	0.118	0.999	0.401
Compound_748	CCCCCCCCCCCC(=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_749	CCCCCCCCCCCCCCCCCC(=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_750	CCCCCC(/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)(O)C	0.909	0.757	0.02	0.203	0.765	0.264	0.565	0.166	0.067	0.963	0.401
Compound_751	NCCOc1nc(NCCOC)cc(n1)OCCN(C)C	0.388	0.477	0.007	0.29	0.139	0.192	0.004	0.063	0.259	0.004	0.212
Compound_752	CCCCCC(=O)C/C=C/C(CCCCCCCC(=O)O)O	0.951	0.087	0.115	0.153	0.506	0.159	0.809	0.222	0.056	0.927	0.154
Compound_753	Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@@H](C2)N(CC1)CC1CCC1)O	0.346	0.574	0.106	0.309	0.902	0.651	0.019	0.046	0.112	0.556	0.348
Compound_754	OCc1cc(ccc1O)C(CNCCCCCCOCCCCc1ccccc1)O	0.049	0.543	0.016	0.164	0.213	0.708	0.107	0.05	0.169	0.69	0.087
Compound_755	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)CC[C@]21C)F)(C)C	0.69	1.0	0.002	0.934	0.857	0.912	0.071	0.343	0.222	0.208	0.087
Compound_756	CC(NC(C(c1ccc(cc1)O)O)C)CCc1ccccc1	0.013	0.524	0.012	0.088	0.235	0.132	0.002	0.049	0.052	0.022	0.031
Compound_757	CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1C2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1	0.422	0.691	0.015	0.312	0.406	0.486	0.002	0.464	0.266	0.088	0.594
Compound_758	CCCCOc1nc2ccccc2c(c1)C(=O)NCCN(CC)CC	0.053	0.685	0.083	0.218	0.176	0.775	0.005	0.068	0.402	0.03	0.332
Compound_759	CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC	0.607	0.693	0.983	0.634	0.372	0.581	0.676	0.709	0.495	0.545	0.906
Compound_760	C1CN=C(N1)C1CCCc2c1cccc2	0.053	0.361	0.049	0.126	0.006	0.092	0.001	0.006	0.243	0.03	0.083
Compound_761	O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C	0.315	0.358	0.423	0.302	0.518	0.694	0.055	0.077	0.268	0.003	0.5
Compound_762	CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC	0.207	0.429	0.083	0.117	0.096	0.587	0.003	0.02	0.255	0.019	0.087
Compound_763	CNC[C@@H](c1ccc(c(c1)O)O)O	0.036	0.153	0.004	0.031	0.052	0.004	0.001	0.032	0.069	0.003	0.007
Compound_764	CC(C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C1=O)C)C	0.312	0.457	0.337	0.309	0.028	0.133	0.003	0.345	0.41	0.14	0.423
Compound_765	O=C(CCc1ccccc1)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.96	1.0	0.601	0.717	0.435	0.969	0.454	0.178	0.301	0.946	0.156
Compound_766	CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O	0.009	0.15	0.01	0.049	0.153	0.027	0.022	0.357	0.141	0.298	0.389
Compound_767	CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.237	0.338	0.004	0.9	0.867	0.977	0.004	0.116	0.322	0.021	0.126
Compound_768	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1nccc2	0.144	0.391	0.794	0.127	0.675	0.248	0.005	0.137	0.171	0.435	0.086
Compound_769	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.952	1.0	0.007	0.89	0.093	0.081	0.01	0.009	0.186	0.017	0.056
Compound_770	Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C	0.06	0.197	0.021	0.118	0.253	0.425	0.001	0.018	0.156	0.001	0.085
Compound_771	O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C	0.687	0.97	0.784	0.601	0.688	0.659	0.824	0.884	0.601	0.825	0.52
Compound_772	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C	0.599	0.878	0.012	0.293	0.276	0.61	0.097	0.531	0.344	0.915	0.087
Compound_773	NC(=O)OCC(c1ccccc1)COC(=O)N	0.21	0.211	0.137	0.275	0.042	0.153	0.03	0.004	0.058	0.023	0.262
Compound_774	CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1	0.684	0.713	0.042	0.12	0.33	0.309	0.013	0.138	0.34	0.008	0.244
Compound_775	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C	0.869	0.861	0.98	0.807	0.939	0.988	0.998	0.506	0.931	0.054	0.99
Compound_776	OC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1	0.213	0.52	0.578	0.184	0.034	0.048	0.067	0.07	0.104	0.238	0.081
Compound_777	COc1ccc2c(c1)N(CC(CN1CCC(CC1)O)C)c1c(S2)cccc1	0.053	0.64	0.129	0.204	0.848	0.43	0.009	0.207	0.273	0.06	0.5
Compound_778	CC(c1ncc(n1C)N(=O)=O)C	0.127	0.22	0.094	0.428	0.127	0.129	0.003	0.137	0.693	0.9	0.819
Compound_779	c1ccc(cc1)Nc1ccccc1	0.964	0.714	0.939	0.62	0.566	0.553	0.998	0.976	0.952	0.998	0.929
Compound_780	OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	0.05	0.448	0.004	0.019	0.009	0.047	0.003	0.032	0.172	0.039	0.032
Compound_781	CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1	0.363	0.505	0.75	0.287	0.057	0.077	0.121	0.03	0.058	0.745	0.183
Compound_782	OCCN(c1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1)CCO	0.31	0.493	0.004	0.349	0.905	0.647	0.09	0.161	0.435	0.972	0.918
Compound_783	CCOC(c1ccccc1)CN1CCN(CC1)CC(C(=O)c1ccccc1)C	0.037	0.528	0.466	0.155	0.048	0.427	0.023	0.919	0.106	0.279	0.177
Compound_784	Oc1cc(CCNCCCCCCNCCc2ccccc2)ccc1O	0.08	0.43	0.05	0.335	0.333	0.314	0.013	0.473	0.293	0.031	0.055
Compound_785	N#C[C@@]1(CC[C@@H](CC1)N1CC[C@]([C@@H](C1)C)(C(=O)O)c1ccccc1)c1ccc(cc1)F	0.116	0.496	0.052	0.169	0.744	0.192	0.05	0.182	0.368	0.007	0.542
Compound_786	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC[C@]2(O)C(=O)C)C)C	0.975	1.0	0.009	0.899	0.798	0.865	0.02	0.119	0.044	0.418	0.065
Compound_787	COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCCN(C)C	0.053	0.463	0.013	0.662	0.093	0.61	0.007	0.016	0.058	0.002	0.026
Compound_788	NC(=O)N/N=C/c1ccccc1N(=O)=O	0.653	0.294	0.677	0.352	0.288	0.224	0.312	0.22	0.409	0.165	0.706
Compound_789	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.997	0.99	0.381	0.773	0.89	0.884	0.015	0.877	0.092	0.999	0.455
Compound_790	COc1ccc2c(c1)C(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N1C(C(=O)N2)CCC1	0.631	0.603	0.434	0.496	0.471	0.753	0.274	0.64	0.368	0.238	0.71
Compound_791	CCOC(=O)[C@@H](N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1	0.952	0.762	0.064	0.242	0.6	0.241	0.335	0.027	0.156	0.932	0.369
Compound_792	COC(=O)c1ccc2n(c1)c(CC(=O)N(C)C)c(n2)c1ccc(cc1)C	0.235	0.633	0.641	0.705	0.249	0.73	0.841	0.088	0.299	0.014	0.234
Compound_793	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F	0.96	1.0	0.031	0.98	0.612	0.879	0.002	0.01	0.05	0.018	0.029
Compound_794	OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C	0.02	0.536	0.109	0.064	0.032	0.692	0.024	0.07	0.177	0.001	0.139
Compound_795	CC1OC(C)CN(C1)C1CCCCCCCCCCC1	0.608	0.246	0.007	0.067	0.037	0.489	0.143	0.274	0.274	0.074	0.401
Compound_796	CCN(CCCc1ccccc1)CCCc1ccccc1	0.101	0.42	0.017	0.062	0.058	0.699	0.352	0.032	0.58	0.853	0.191
Compound_797	CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C	0.053	0.374	0.081	0.698	0.452	0.978	0.02	0.956	0.95	0.002	0.074
Compound_798	OC(COc1ccc(cc1)CC(=O)N)CNC(C)C	0.002	0.312	0.006	0.162	0.015	0.088	0.001	0.002	0.131	0.0	0.0
Compound_799	OS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1ccccc1	0.38	0.456	0.973	0.518	0.659	0.661	0.193	0.198	0.374	0.095	0.308
Compound_800	ClCCOP(=O)(OCCCl)OCCCl	0.938	0.305	0.64	0.646	0.092	0.061	0.895	0.996	0.797	0.978	0.81
Compound_801	ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl	0.946	0.544	0.577	0.67	0.371	0.299	0.996	1.0	0.691	0.975	0.815
Compound_802	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	0.911	0.024	0.289	0.61	0.163	0.177	0.998	0.392	0.629	0.979	0.633
Compound_803	Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1	0.796	0.751	0.487	0.565	0.683	0.774	0.946	0.446	0.914	0.157	0.918
Compound_804	CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.787	0.557	0.394	0.629	0.538	0.567	0.996	0.97	0.805	0.484	0.57
Compound_805	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	0.213	0.293	0.367	0.343	0.192	0.087	0.001	0.934	0.282	0.037	0.131
Compound_806	CNCCC=C1c2ccccc2CCc2c1cccc2	0.038	0.513	0.157	0.4	0.161	0.124	0.052	0.161	0.363	0.007	0.087
Compound_807	Nc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1F	0.778	0.695	0.96	0.738	0.222	0.682	0.965	0.679	0.701	0.041	0.31
Compound_808	OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2	0.149	0.485	0.183	0.18	0.793	0.345	0.016	0.024	0.157	0.235	0.09
Compound_809	CN1CCN(CC1)C(=O)OC1c2nccnc2C(=O)N1c1ccc(cn1)Cl	0.492	0.671	0.154	0.19	0.294	0.554	0.026	0.082	0.387	0.271	0.087
Compound_810	COCC1(CCN(CC1)CCn1nnn(c1=O)CC)N(c1ccccc1)C(=O)CC	0.591	0.574	0.034	0.172	0.035	0.785	0.01	0.152	0.332	0.096	0.136
Compound_811	CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F	0.053	0.655	0.251	0.42	0.439	0.449	0.017	0.079	0.058	0.01	0.389
Compound_812	CCOC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1	0.208	0.631	0.029	0.285	0.014	0.105	0.039	0.089	0.057	0.178	0.489
Compound_813	CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)O	0.024	0.554	0.015	0.071	0.132	0.139	0.151	0.032	0.385	0.174	0.09
Compound_814	Cc1ccc(cc1)c1nc2n(c1CC(=O)N(C)C)cc(cc2)C	0.123	0.65	0.357	0.774	0.252	0.745	0.66	0.07	0.303	0.021	0.123
Compound_815	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl	0.033	0.43	0.25	0.124	0.543	0.576	0.004	0.02	0.058	0.041	0.236
Compound_816	OC(=O)[C@@H]1N2[C@H](O/C/1=C\CO)CC2=O	0.251	0.35	0.013	0.197	0.407	0.194	0.115	0.298	0.099	0.307	0.824
Compound_817	Clc1cccc(c1)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2	0.261	0.65	0.115	0.13	0.216	0.767	0.292	0.605	0.473	0.019	0.123
Compound_818	Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCC[C@H]2O	0.447	0.551	0.649	0.114	0.303	0.68	0.017	0.105	0.445	0.019	0.169
Compound_819	CNCCCN1c2ccccc2CCc2c1cccc2	0.053	0.561	0.644	0.191	0.528	0.455	0.787	0.011	0.511	0.009	0.308
Compound_820	CN(CC/C=C\1/c2ccccc2SCc2c1cccc2)C	0.053	0.556	0.001	0.184	0.63	0.361	0.07	0.035	0.076	0.042	0.918
Compound_821	Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1	0.803	0.686	0.858	0.58	0.664	0.704	0.994	0.421	0.503	0.272	0.879
Compound_822	OCCN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.065	0.497	0.131	0.293	0.684	0.25	0.531	0.082	0.058	0.045	0.18
Compound_823	Cc1nnc(c(=O)n1N)c1ccccc1	0.44	0.485	0.89	0.714	0.135	0.664	0.016	0.803	0.657	0.002	0.078
Compound_824	CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C	0.267	0.424	0.107	0.394	0.184	0.071	0.001	0.937	0.346	0.319	0.267
Compound_825	COC(=O)C(c1ccccc1)C1CCCCN1	0.037	0.33	0.022	0.191	0.003	0.006	0.0	0.006	0.119	0.001	0.012
Compound_826	CCOC(=O)C1(CCNCC1)c1ccccc1	0.129	0.436	0.039	0.445	0.015	0.023	0.0	0.01	0.166	0.005	0.089
Compound_827	Oc1ccc(cc1)Cl	0.898	0.17	0.711	0.593	0.312	0.098	0.634	0.118	0.877	0.81	0.648
Compound_828	O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.624	0.733	0.242	0.32	0.074	0.307	0.008	0.264	0.043	0.01	0.534
Compound_829	Clc1ccc2c(c1)C(=NC(C(=O)N2C)O)c1ccccc1	0.848	0.812	0.711	0.737	0.604	0.871	0.569	0.265	0.787	0.83	0.653
Compound_830	CN(CCCN1c2ccccc2Sc2c1cccc2)C	0.044	0.709	0.011	0.068	0.916	0.102	0.142	0.099	0.069	0.002	0.387
Compound_831	COc1ccc(cc1Cl)NC(=O)N(C)C	0.872	0.501	0.946	0.727	0.732	0.574	0.395	0.236	0.661	0.399	0.161
Compound_832	Clc1ccc2c(c1)N=C(N1CCNCC1)c1c(N2)cccc1	0.049	0.55	0.271	0.454	0.606	0.563	0.764	0.04	0.586	0.051	0.083
Compound_833	Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1	0.952	0.671	0.588	0.684	0.734	0.898	0.932	0.791	0.796	0.459	0.918
Compound_834	CC(Cc1ccc2c(c1)OCO2)N	0.23	0.304	0.88	0.456	0.015	0.427	0.008	0.074	0.275	0.501	0.301
Compound_835	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1OC(=O)C)C	0.733	0.677	0.031	0.198	0.214	0.217	0.084	0.248	0.242	0.433	0.47
Compound_836	CN(C(CN1c2ccccc2Sc2c1cccc2)C)C	0.065	0.569	0.185	0.178	0.908	0.096	0.019	0.056	0.053	0.017	0.215
Compound_837	O=C1CCC2(C34C1Oc1c4c(CC2N(CC3)C)ccc1O)O	0.664	0.727	0.046	0.345	0.223	0.258	0.018	0.109	0.053	0.09	0.581
Compound_838	CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O	0.469	0.737	0.036	0.426	0.905	0.318	0.345	0.238	0.242	0.918	0.804
Compound_839	CON(C(=O)Nc1ccc(cc1)Cl)C	0.927	0.332	0.975	0.892	0.557	0.769	0.852	0.397	0.703	0.834	0.618
Compound_840	O=C1CN=C(c2c(N1)ccc(c2)N(=O)=O)c1ccccc1Cl	0.789	0.71	0.981	0.655	0.245	0.767	0.957	0.519	0.881	0.644	0.296
Compound_841	CCCCCCCC(c1ccc(c(c1)O)C1CCCC(C1)O)(C)C	0.832	0.647	0.068	0.544	0.77	0.848	0.195	0.266	0.437	0.997	0.87
Compound_842	OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl	0.683	0.647	0.288	0.696	0.525	0.845	0.46	0.317	0.902	0.095	0.578
Compound_843	CCC(=O)OC(c1ccccc1)(C(CN(C)C)C)Cc1ccccc1	0.04	0.537	0.004	0.136	0.127	0.221	0.008	0.105	0.129	0.183	0.211
Compound_844	CO[C@]12CC[C@]3(C[C@@H]1[C@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.625	0.744	0.012	0.347	0.688	0.638	0.226	0.398	0.243	0.895	0.711
Compound_845	CCCCCCC(c1ccc(c(c1)O)[C@@H]1CCC[C@@H](C1)O)(C)C	0.824	0.647	0.068	0.544	0.77	0.848	0.195	0.266	0.429	0.997	0.87
Compound_846	O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N	0.076	0.518	0.009	0.162	0.02	0.303	0.002	0.013	0.218	0.043	0.069
Compound_847	CN(CC/C=C\1/c2ccccc2Sc2c1cc(Cl)cc2)C	0.053	0.404	0.013	0.26	0.69	0.314	0.545	0.061	0.398	0.007	0.832
Compound_848	CN(CC1CCCCC1(O)c1cccc(c1)O)C	0.311	0.51	0.045	0.273	0.295	0.094	0.055	0.06	0.023	0.002	0.139
Compound_849	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O	0.956	0.96	0.014	0.745	0.976	0.958	0.419	0.985	0.605	0.43	0.775
Compound_850	OC1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.123	0.4	0.046	0.197	0.78	0.383	0.893	0.004	0.093	0.006	0.169
Compound_851	CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	0.418	0.491	0.865	0.695	0.242	0.898	0.558	0.886	0.301	0.993	0.327
Compound_852	CN(CCOC(c1ccccc1)c1ccccc1)C	0.053	0.21	0.014	0.065	0.108	0.29	0.003	0.003	0.111	0.003	0.019
Compound_853	Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C	0.952	0.856	0.97	0.756	0.715	0.898	0.926	0.807	0.456	0.439	0.346
Compound_854	CNC(Cc1ccc2c(c1)OCO2)C	0.091	0.426	0.916	0.312	0.008	0.278	0.003	0.079	0.108	0.925	0.393
Compound_855	OCCN1CCN(CC1)CCCN1c2ccccc2C=Cc2c1cccc2	0.17	0.443	0.932	0.071	0.593	0.483	0.003	0.028	0.177	0.09	0.221
Compound_856	COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)CCC1=O)C	0.656	0.797	0.062	0.201	0.116	0.354	0.023	0.116	0.059	0.035	0.578
Compound_857	CCCCCCCCCCCCCC(=O)O	0.754	0.007	0.188	0.131	0.091	0.008	0.901	0.13	0.077	0.901	0.169
Compound_858	CN1CCC[C@H]1c1cccnc1	0.058	0.488	0.017	0.134	0.014	0.287	0.001	0.01	0.346	0.002	0.062
Compound_859	COC12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3NCC1)ccc2O	0.604	0.736	0.001	0.345	0.635	0.311	0.281	0.084	0.208	0.495	0.809
Compound_860	CNC[C@H]([C@](c1ccccc1)(Cc1ccccc1)OC(=O)CC)C	0.031	0.521	0.059	0.345	0.102	0.141	0.049	0.095	0.142	0.022	0.263
Compound_861	O=C1CN=C(c2c(N1)ccc(c2)N)c1ccccc1Cl	0.671	0.669	0.966	0.633	0.368	0.716	0.937	0.416	0.764	0.198	0.878
Compound_862	OCc1ncc2n1c1ccc(cc1C(=NC2)c1ccccc1F)Cl	0.487	0.615	0.654	0.743	0.66	0.831	0.3	0.475	0.667	0.205	0.594
Compound_863	OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1Cl)Cl	0.718	0.71	0.748	0.762	0.554	0.848	0.413	0.458	0.865	0.101	0.569
Compound_864	Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1	0.706	0.803	0.288	0.735	0.553	0.898	0.93	0.156	0.95	0.031	0.486
Compound_865	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2	0.053	0.639	0.089	0.215	0.62	0.539	0.219	0.031	0.321	0.137	0.701
Compound_866	Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCNCC1	0.053	0.592	0.302	0.429	0.363	0.095	0.007	0.017	0.551	0.533	0.087
Compound_867	Clc1cccc(c1NC1=NCCN1)Cl	0.26	0.382	0.106	0.271	0.258	0.515	0.002	0.006	0.175	0.002	0.072
Compound_868	O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F	0.821	0.746	0.985	0.71	0.649	0.844	0.846	0.825	0.71	0.182	0.721
Compound_869	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)OC1C[C@@H](O)[C@@H]([C@H](O1)C)OC1C[C@H](O)[C@@H]([C@H](O1)C)O)O	0.952	1.0	0.003	0.809	0.983	0.947	0.954	0.939	0.95	0.739	0.918
Compound_870	O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C	0.737	0.605	0.451	0.646	0.464	0.721	0.449	0.859	0.44	0.509	0.288
Compound_871	O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccc1Cl	0.798	0.759	0.985	0.71	0.661	0.652	0.825	0.825	0.574	0.422	0.801
Compound_872	CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC	0.79	0.669	0.539	0.281	0.704	0.904	0.942	0.13	0.58	0.576	0.087
Compound_873	CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C	0.955	0.427	0.992	0.88	0.439	0.675	0.867	0.654	0.511	0.934	0.648
Compound_874	CCNC(Cc1ccc2c(c1)OOC2)C	0.078	0.378	0.092	0.279	0.015	0.152	0.004	0.01	0.21	0.658	0.41
Compound_875	CNC(=O)N(c1nc2c(s1)cccc2)C	0.478	0.649	0.966	0.55	0.248	0.898	0.07	0.818	0.95	0.204	0.162
Compound_876	CON(C(=O)Nc1ccc(cc1)Br)C	0.925	0.349	0.975	0.892	0.346	0.653	0.197	0.397	0.48	0.789	0.575
Compound_877	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.724	0.589	0.02	0.287	0.312	0.499	0.012	0.146	0.076	0.035	0.5
Compound_878	Oc1ccc2c(c1)C1(C)CCN[C@H](C2)[C@@H]1C	0.189	0.677	0.081	0.222	0.22	0.77	0.015	0.18	0.341	0.005	0.607
Compound_879	CC(=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C	0.298	0.758	0.585	0.374	0.396	0.924	0.003	0.891	0.421	0.711	0.68
Compound_880	Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl	0.738	0.79	0.748	0.794	0.574	0.898	0.916	0.238	0.917	0.027	0.45
Compound_881	Nc1nc(cs1)C(=NOCC(=O)O)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C	0.568	0.167	0.052	0.09	0.131	0.127	0.006	0.933	0.048	0.01	0.165
Compound_882	COc1ccc(cc1C12CC3CC(C2)CC(C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O	0.435	0.65	0.645	0.717	0.984	0.994	0.733	0.987	0.417	0.924	0.918
Compound_883	Nc1cccc(c1)n1ccccc1=O	0.103	0.528	0.259	0.481	0.31	0.553	0.015	0.148	0.834	0.04	0.236
Compound_884	COc1cc2C(=N[C@@H]3[C@H](c2cc1OC)CN(CC3)C)c1ccc(cc1)NC(=O)C	0.607	0.828	0.403	0.453	0.296	0.78	0.309	0.019	0.827	0.003	0.057
Compound_885	N#CC[C@@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3	0.39	0.587	0.221	0.118	0.425	0.645	0.496	0.163	0.521	0.031	0.549
Compound_886	Nc1ccc(cc1)C(=O)Nc1ccccc1N	0.896	0.771	0.942	0.68	0.276	0.898	0.969	0.077	0.95	0.976	0.963
Compound_887	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.963	1.0	0.396	0.997	0.759	0.904	0.127	0.013	0.146	0.209	0.043
Compound_888	CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.066	0.405	0.005	0.082	0.021	0.258	0.039	0.001	0.147	0.002	0.087
Compound_889	CCN(CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C)CC	0.046	0.2	0.081	0.087	0.026	0.098	0.009	0.001	0.374	0.032	0.08
Compound_890	O=C1C(O)CC(N1C)c1cccnc1	0.074	0.272	0.015	0.552	0.001	0.077	0.001	0.006	0.142	0.001	0.06
Compound_891	CCC(NCC(c1ccc(cc1)N)O)C	0.011	0.264	0.19	0.049	0.046	0.059	0.0	0.019	0.488	0.144	0.159
Compound_892	CCCC(C1(CC(=C)Br)C(=O)NC(=O)NC1=O)C	0.414	0.474	0.084	0.388	0.311	0.096	0.002	0.972	0.341	0.537	0.443
Compound_893	C1Oc2c(O1)cc1c(c2)[C@H]2N[C@@H](C1)c1c(C2)cc2c(c1)OCO2	0.323	0.46	0.537	0.445	0.071	0.568	0.331	0.331	0.294	0.977	0.685
Compound_894	O=N(=O)c1cc(ccc1Oc1ccc(cc1)N(=O)=O)C(F)(F)F	0.921	0.868	0.876	0.809	0.964	0.913	0.996	0.97	0.374	0.872	0.97
Compound_895	C[n+]1ccc(cc1)c1cc[n+](cc1)C	0.441	0.714	0.805	0.663	0.009	0.769	0.005	0.975	0.695	0.228	0.686
Compound_896	CCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N	0.038	0.269	0.008	0.046	0.089	0.121	0.001	0.02	0.254	0.024	0.074
Compound_897	CCCCOCCOCCOC(=O)c1ccc2c(c1)OCO2	0.594	0.409	0.995	0.604	0.509	0.559	0.986	0.275	0.443	0.999	0.901
Compound_898	O=C1NC(=O)C2C1(C2)c1ccc(cc1)Cl	0.067	0.581	0.308	0.425	0.276	0.448	0.644	0.306	0.467	0.404	0.629
Compound_899	OC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C	0.577	0.525	0.824	0.375	0.859	0.587	0.931	0.612	0.453	0.932	0.405
Compound_900	Fc1ccc2c(c1)onc2CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.653	0.58	0.498	0.389	0.56	0.804	0.085	0.232	0.808	0.029	0.162
Compound_901	CNCC(c1ccc(c2c1sc(=O)[nH]2)O)O	0.203	0.437	0.009	0.067	0.597	0.514	0.001	0.001	0.111	0.005	0.266
Compound_902	Cc1cccc(c1O)S(=O)(=O)O	0.374	0.377	0.452	0.34	0.173	0.417	0.374	0.037	0.337	0.807	0.062
Compound_903	CCOP(=S)(Oc1cc(C)nc(n1)N(C(=O)C)CC)OCC	0.442	0.574	0.813	0.601	0.338	0.365	0.008	0.036	0.115	0.978	0.418
Compound_904	ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N	0.068	0.369	0.007	0.16	0.093	0.226	0.002	0.927	0.36	0.042	0.105
Compound_905	CCN(CC(CNc1c2ccc(cc2nc2c1cc(OC)c(c2)OC)N(=O)=O)O)CC	0.234	0.661	0.929	0.243	0.926	0.778	0.344	0.756	0.414	0.775	0.893
Compound_906	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=C(C2=Cc3c(C[C@]12C)cnn3c1ccccc1)C	0.795	0.9	0.259	0.741	0.72	0.696	0.493	0.376	0.124	0.273	0.797
Compound_907	Oc1ccc(cc1)N(=O)=O	0.957	0.185	0.913	0.611	0.766	0.445	0.986	0.974	0.627	0.897	0.908
Compound_908	O=N(=O)c1ccc(c(c1)N(=O)=O)O	0.929	0.083	0.866	0.592	0.801	0.787	0.96	0.994	0.95	0.977	0.94
Compound_909	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)CSC(F)(F)F	0.075	0.315	0.013	0.25	0.298	0.226	0.023	0.926	0.074	0.068	0.294
Compound_910	ON=C(C(Oc1cccc2c1cccc2)C)N	0.113	0.702	0.937	0.527	0.168	0.253	0.301	0.795	0.467	0.759	0.64
Compound_911	N#Cc1ccc(cc1Cl)NC(=O)N=C(N)N	0.776	0.376	0.983	0.663	0.899	0.706	0.846	0.292	0.824	0.061	0.656
Compound_912	CCOC(=O)C1(CCN(CC1)CCCNc1ccccc1)c1ccccc1	0.259	0.607	0.341	0.245	0.328	0.379	0.054	0.125	0.273	0.004	0.406
Compound_913	CC(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.163	0.402	0.031	0.329	0.094	0.16	0.037	0.006	0.586	0.17	0.319
Compound_914	CCCN(C(C(=O)N(C)C)CC)C(=O)C=CC	0.153	0.115	0.521	0.605	0.167	0.031	0.022	0.446	0.428	0.891	0.395
Compound_915	Cc1c(NCS(=O)(=O)O)c(=O)n(n1C)c1ccccc1	0.177	0.355	0.016	0.244	0.239	0.494	0.021	0.026	0.396	0.013	0.415
Compound_916	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	0.86	0.464	0.114	0.634	0.175	0.084	0.816	0.518	0.322	0.975	0.294
Compound_917	Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)NCC1	0.24	0.471	0.065	0.319	0.491	0.801	0.038	0.203	0.304	0.037	0.436
Compound_918	C[C@@H]([C@@H]([C@H]1CNc2c(N1)c(=O)nc([nH]2)N)O)O	0.204	0.562	0.125	0.264	0.079	0.046	0.0	0.082	0.061	0.001	0.087
Compound_919	CN(/N=N/c1nc[nH]c1C(=O)N)C	0.229	0.315	0.14	0.375	0.137	0.709	0.001	0.048	0.435	0.029	0.357
Compound_920	CCCCNc1ccc(cc1)C(=O)OC1CCN(CC1)C	0.034	0.467	0.392	0.192	0.053	0.353	0.003	0.013	0.428	0.033	0.102
Compound_921	Cc1cccc2c1nn[nH]2	0.336	0.56	0.898	0.506	0.343	0.412	0.985	0.682	0.904	0.299	0.642
Compound_922	O=C(c1cccnc1)N1CCOCC1	0.061	0.453	0.168	0.489	0.01	0.103	0.008	0.011	0.231	0.615	0.158
Compound_923	CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C	0.964	0.085	0.925	0.581	0.104	0.098	0.987	0.038	0.354	0.979	0.645
Compound_924	O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NCC1CCCCN1	0.053	0.411	0.005	0.145	0.442	0.564	0.037	0.057	0.058	0.006	0.177
Compound_925	O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC2CCC(C1)[N+]12CCCC1	0.079	0.597	0.292	0.451	0.166	0.215	0.013	0.011	0.288	0.011	0.207
Compound_926	CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC	0.127	0.549	0.01	0.257	0.201	0.645	0.01	0.008	0.382	0.036	0.162
Compound_927	OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C	0.007	0.481	0.064	0.103	0.574	0.662	0.023	0.012	0.058	0.02	0.054
Compound_928	N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(C2)(C3)O	0.106	0.449	0.014	0.306	0.408	0.298	0.01	0.075	0.378	0.004	0.522
Compound_929	CCc1cccc(c1N(C(=O)CS(=O)(=O)O)COC)CC	0.447	0.578	0.354	0.346	0.105	0.367	0.245	0.335	0.389	0.299	0.369
Compound_930	COCN(c1c(CC)cccc1CC)C(=O)C(=O)O	0.635	0.498	0.284	0.329	0.085	0.038	0.336	0.215	0.158	0.045	0.216
Compound_931	Cc1ccc(cc1)S(=O)(=O)O	0.655	0.301	0.789	0.313	0.859	0.246	0.986	0.067	0.386	0.707	0.044
Compound_932	Cc1nnc(c(=O)[nH]1)c1ccccc1	0.44	0.531	0.801	0.549	0.095	0.671	0.116	0.217	0.747	0.002	0.135
Compound_933	CCCCCC=CCC=CCCCCCCCC(=O)O	0.906	0.019	0.12	0.1	0.467	0.049	0.996	0.101	0.058	0.98	0.253
Compound_934	CCCCCCCCCc1ccc(cc1)OCC(=O)O	0.57	0.285	0.119	0.351	0.373	0.262	0.937	0.097	0.311	0.809	0.292
Compound_935	OCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.209	0.569	0.089	0.138	0.249	0.68	0.671
Compound_936	OCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.263	0.838	0.372	0.138	0.249	0.68	0.671
Compound_937	OCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.263	0.838	0.372	0.138	0.249	0.68	0.671
Compound_938	CCCCCCCCCCCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.939	0.109	0.04	0.344	0.356	0.58	0.99	0.571	0.096	0.949	0.343
Compound_939	Clc1ccc(c(c1)Cl)C(=O)O	0.699	0.08	0.378	0.534	0.711	0.307	0.981	0.358	0.682	0.915	0.391
Compound_940	CC(=O)NS(=O)(=O)c1ccc(cc1)N	0.043	0.117	0.006	0.137	0.078	0.131	0.071	0.002	0.106	0.006	0.07
Compound_941	CN1CCCN=C1/C=C/c1sccc1C	0.271	0.467	0.066	0.379	0.107	0.574	0.004	0.7	0.702	0.006	0.02
Compound_942	CC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1	0.423	0.607	0.566	0.184	0.375	0.685	0.942	0.486	0.469	0.033	0.119
Compound_943	CNC(=O)Oc1ccccc1C(C)C	0.233	0.431	0.382	0.424	0.076	0.081	0.007	0.965	0.476	0.096	0.063
Compound_944	CNC(=O)Oc1cc(C)c(c(c1)C)C	0.334	0.424	0.591	0.418	0.12	0.158	0.036	0.944	0.721	0.096	0.089
Compound_945	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)(C)C	0.891	1.0	0.026	0.964	0.885	0.924	0.326	0.656	0.241	0.232	0.248
Compound_946	O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)C1CCCCC1	0.053	0.528	0.307	0.515	0.02	0.181	0.004	0.521	0.34	0.586	0.105
Compound_947	O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C	0.423	0.856	0.18	0.713	0.905	0.898	0.992	0.069	0.555	0.346	0.375
Compound_948	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N	0.038	0.355	0.007	0.343	0.011	0.112	0.001	0.32	0.125	0.009	0.067
Compound_949	O=C(CN1CCCC1=O)NCCN(C(C)C)C(C)C	0.02	0.381	0.069	0.164	0.031	0.005	0.0	0.019	0.217	0.018	0.194
Compound_950	CN1CCN(CC1)c1scc(n1)C(C)(C)C	0.115	0.546	0.11	0.126	0.077	0.639	0.009	0.053	0.675	0.195	0.054
Compound_951	CCC(c1ccccc1)C(=O)NC(=O)NC(=O)C	0.091	0.146	0.06	0.255	0.026	0.106	0.016	0.026	0.399	0.061	0.08
Compound_952	COCCOCCNCC1COc2c(O1)cccc2	0.026	0.496	0.03	0.327	0.068	0.023	0.031	0.017	0.363	0.382	0.076
Compound_953	CCN(CC(=O)Oc1ccc(cc1)NC(=O)C)CC	0.149	0.53	0.087	0.362	0.465	0.071	0.001	0.058	0.187	0.016	0.081
Compound_954	c1ccc(cn1)C1=NCCCC1	0.276	0.467	0.427	0.497	0.06	0.57	0.003	0.031	0.609	0.032	0.278
Compound_955	CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C	0.947	0.509	0.169	0.616	0.735	0.259	0.981	0.997	0.385	0.964	0.921
Compound_956	CCc1c(C)[nH]c2c1C(=O)C(CC2)CN1CCOCC1	0.379	0.572	0.055	0.155	0.282	0.634	0.014	0.39	0.196	0.826	0.485
Compound_957	CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C	0.6	0.712	0.298	0.108	0.239	0.292	0.305	0.072	0.533	0.014	0.13
Compound_958	CC(NCC(c1ccc(c2c1cccn2)O)O)C	0.105	0.61	0.017	0.075	0.188	0.415	0.0	0.03	0.171	0.058	0.183
Compound_959	OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.907	1.0	0.135	0.975	0.859	0.898	0.049	0.429	0.073	0.017	0.052
Compound_960	CC(C12CCC(OO1)(C=C2)C)C	0.954	0.345	0.039	0.593	0.416	0.127	0.802	0.878	0.504	0.891	0.554
Compound_961	COc1cc2OC(C)(C)C=Cc2cc1OC	0.78	0.51	0.502	0.717	0.663	0.179	0.497	0.739	0.843	0.38	0.75
Compound_962	COC(=S)NCCn1c(CC)ncc1N(=O)=O	0.099	0.452	0.198	0.38	0.145	0.332	0.0	0.267	0.823	0.291	0.408
Compound_963	C=CCCCCCCCC(C(=O)O)O	0.828	0.155	0.052	0.237	0.27	0.07	0.862	0.976	-0.006	0.571	0.161
Compound_964	O=C(Nc1ccccc1)Nc1ccccc1	0.864	0.771	0.964	0.684	0.606	0.852	0.89	0.91	0.794	0.906	0.741
Compound_965	CCC(c1ccc(cc1)CC(C)C)C(=O)O	0.025	0.095	0.007	0.188	0.065	0.027	0.064	0.015	0.128	0.066	0.043
Compound_966	CCCCC([C@@H](CC[C@H]1C(=O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)(F)F	0.933	0.68	0.101	0.334	0.966	0.474	0.705	0.248	0.133	0.969	0.153
Compound_967	O=C(C(c1cccnc1)(C)C)c1cccnc1	0.053	0.696	0.32	0.447	0.017	0.247	0.0	0.026	0.098	0.013	0.88
Compound_968	OCCC1CCCCN1C(=O)OCC(C)C	0.162	0.246	0.04	0.595	0.011	0.245	0.012	0.224	0.367	0.013	0.053
Compound_969	CCC(=O)C=CC=O	0.875	0.078	0.273	0.597	0.178	0.285	0.997	0.651	0.405	0.997	0.962
Compound_970	CN(C(=O)NC(c1ccccc1)(C)C)c1ccccc1	0.822	0.633	0.462	0.317	0.336	0.897	0.793	0.04	0.33	0.213	0.312
Compound_971	O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O	0.956	0.95	0.014	0.776	0.968	0.964	0.549	0.983	0.605	0.75	0.85
Compound_972	CC=CCC=CCCCCCCCCOC(=O)C	0.958	0.013	0.202	0.684	0.629	0.098	0.999	0.987	0.889	0.999	0.922
Compound_973	N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(C(=O)O)c1ccccc1	0.139	0.526	0.037	0.119	0.875	0.22	0.506	0.03	0.301	0.002	0.656
Compound_974	CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O	0.731	0.719	0.164	0.537	0.478	0.887	0.72	0.819	0.295	0.129	0.589
Compound_975	O=C(c1cccnc1)Nc1c(=O)n(n(c1C)C)c1ccccc1	0.053	0.707	0.022	0.245	0.067	0.249	0.004	0.01	0.379	0.004	0.087
Compound_976	CCC1(C(=O)NC(=O)N(C1=O)C(=O)c1ccccc1)c1ccccc1	0.261	0.434	0.134	0.256	0.245	0.587	0.054	0.062	0.229	0.008	0.356
Compound_977	O=c1nc([nH]c(=O)n1C)NC(C)(C)C	0.144	0.344	0.04	0.289	0.017	0.118	0.003	0.007	0.113	0.174	0.205
Compound_978	CCc1cccc(c1N(C(C(=O)O)C)C(=O)CS(=O)(=O)O)C	0.271	0.404	0.322	0.311	0.187	0.228	0.468	0.218	0.3	0.109	0.283
Compound_979	CCCCC(=O)NC1(CCCC1)C(=O)NCc1ccc(cc1)c1ccccc1c1nnn[nH]1	0.156	0.628	0.11	0.515	0.378	0.703	0.98	0.041	0.379	0.015	0.564
Compound_980	OC(=O)C(Cc1ccc(cc1)C(C(=O)O)C)C	0.052	0.102	0.013	0.22	0.061	0.025	0.04	0.02	0.154	0.006	0.015
Compound_981	OCC1OC(C(C1O)O)n1cnc2c1ncnc2N	0.659	0.73	0.183	0.403	0.078	0.131	0.006	0.989	0.435	0.097	0.935
Compound_982	C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.682	0.592	0.133	0.413	0.091	0.164	0.002	0.963	0.474	0.021	0.532
Compound_983	c1ccc2c(c1)[nH]c1c2ccnc1	0.619	0.717	0.95	0.499	0.275	0.728	0.077	0.17	0.97	0.861	0.961
Compound_984	CCNc1nc(NC(C)C)nc(n1)OC	0.526	0.131	0.69	0.358	0.019	0.088	0.0	0.023	0.473	0.887	0.374
Compound_985	CCNc1nsc2c1cccc2	0.371	0.51	0.806	0.499	0.138	0.702	0.006	0.153	0.635	0.854	0.322
Compound_986	CCC=CCC=CCC=CCC=CCCCCC(=O)O	0.685	0.038	0.104	0.102	0.409	0.016	0.982	0.066	0.103	0.975	0.239
Compound_987	CCCCC(COC(=O)c1ccccc1C(=O)O)CC	0.839	0.142	0.097	0.287	0.2	0.093	0.982	0.017	0.525	0.765	0.763
Compound_988	CCCCCCCCCCCCCCCC(=O)OCC(CO)O	0.893	0.261	0.047	0.685	0.121	0.174	0.808	0.033	0.042	0.951	0.087
Compound_989	CCCCCCCCCCCCN1CC(C)OC(C1)C	0.608	0.247	0.005	0.111	0.035	0.387	0.552	0.584	0.497	0.634	0.072
Compound_990	OS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.837	0.081	0.199	0.661	0.395	0.264	0.986	0.519	0.346	0.374	0.273
Compound_991	Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl	0.952	0.786	0.983	0.601	0.942	0.683	0.581	0.921	0.956	0.996	0.994
Compound_992	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.897	0.083	0.866	0.566	0.736	0.772	0.986	0.995	0.85	0.977	0.94
Compound_993	CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC	0.521	0.02	0.127	0.52	0.063	0.208	0.938	0.809	0.419	0.98	0.299
Compound_994	CCCCCCCCC(C(CCCCCCCC(=O)O)O)O	0.732	0.081	0.08	0.137	0.128	0.102	0.814	0.715	0.053	0.795	0.032
Compound_995	CCCCCCCCCCCCCCCCCCCC(=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_996	CCOc1cc(ccc1OCC)NC(=O)OC(C)C	0.462	0.456	0.924	0.733	0.396	0.47	0.461	0.537	0.413	0.148	0.321
Compound_997	CCCCCCCCCCCCOS(=O)(=O)[O-]	0.985	0.01	0.047	0.418	0.065	0.098	0.997	0.921	0.058	0.993	0.353
Compound_998	OC(COc1cccc2c1cn[nH]2)CNCCNc1c(C)cccc1C	0.057	0.714	0.992	0.19	0.772	0.651	0.057	0.023	0.374	0.036	0.645
Compound_999	CCCCCCC1CCC(C1CCCCCCC(=O)O)O	0.777	0.474	0.025	0.106	0.365	0.155	0.697	0.558	0.05	0.836	0.035
Compound_1000	CCCCCCCCCCCC(=O)N(CCO)CCO	0.455	0.077	0.144	0.542	0.029	0.733	0.588	0.166	0.058	0.033	0.193