Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	NCCCC#N	0.163	0.119	0.03	0.348	0.111	0.03	0.001	0.046	0.495	0.133	0.534
Compound_2	OCCc1c[nH]c2c1cc(Br)cc2	0.172	0.369	0.995	0.498	0.633	0.652	0.015	0.547	0.452	0.192	0.597
Compound_3	CCOC(=O)C1CCCCCC1	0.894	0.058	0.38	0.641	0.219	0.018	0.993	0.685	0.171	0.998	0.792
Compound_4	Cc1cccc(c1)C(=O)C1CCCCC1	0.91	0.281	0.573	0.538	0.075	0.574	0.283	0.216	0.683	0.999	0.581
Compound_5	O=C(c1ccccc1)NCCc1ccccc1	0.061	0.422	0.418	0.3	0.007	0.845	0.269	0.279	0.402	0.136	0.195
Compound_6	C=CS(=O)(=O)CS(=O)(=O)C=C	0.857	0.126	0.15	0.637	0.445	0.289	0.944	0.998	0.714	0.982	0.518
Compound_7	O=C1C=CC(=O)N1c1ccc(cc1)N1C(=O)C=CC1=O	0.776	0.482	0.685	0.634	0.177	0.706	0.859	0.494	0.841	0.948	0.776
Compound_8	CCOC(=O)SC(=S)OCC	0.828	0.097	0.741	0.548	0.058	0.098	0.971	0.18	0.174	0.975	0.838
Compound_9	O=CC(COC(=O)C(C)C)(C)C	0.698	0.016	0.421	0.609	0.189	0.363	0.979	0.285	0.188	0.084	0.772
Compound_10	ClCC(C(=O)O)(Cl)Cl	0.776	0.023	0.047	0.565	0.211	0.343	0.984	0.998	0.617	0.139	0.897
Compound_11	Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1c1nc2ccccc2c(=O)[nH]1	0.421	0.619	0.573	0.418	0.681	0.486	0.457	0.81	0.373	0.008	0.273
Compound_12	O=N(=O)c1cc(ccc1O)C(C)(C)C	0.924	0.222	0.646	0.624	0.916	0.824	0.855	0.938	0.703	0.322	0.924
Compound_13	COP(Cl)Cl	0.777	0.243	0.407	0.628	0.507	0.097	0.985	0.993	0.896	0.999	0.69
Compound_14	COc1ccccc1Oc1ccc(cc1)N(=O)=O	0.957	0.773	0.878	0.626	0.866	0.91	0.997	0.802	0.255	0.996	0.96
Compound_15	OS(=O)(=O)c1ccc(cc1)c1nc(nnc1c1ccc(cc1)S(=O)(=O)O)c1ccccn1	0.393	0.384	0.873	0.533	0.752	0.656	0.968	0.519	0.402	0.069	0.171
Compound_16	COc1ccccc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCC1	0.062	0.448	0.029	0.101	0.185	0.622	0.762	0.043	0.307	0.009	0.118
Compound_17	CCOCCOC(=O)CC#N	0.896	0.125	0.287	0.676	0.246	0.058	0.975	0.928	0.456	0.896	0.905
Compound_18	ClCC(=O)CC(=O)OC	0.819	0.073	0.12	0.648	0.331	0.098	1.0	0.998	0.566	0.19	0.947
Compound_19	[O-]C(=O)CCC(=O)c1ccc(c(c1)Cl)C1CCCCC1	0.797	0.299	0.531	0.543	0.818	0.546	0.744	0.803	0.459	0.95	0.724
Compound_20	CC(C/C(=N/NC(C)(C)C)/C)C	0.346	0.049	0.858	0.494	0.062	0.115	0.055	0.503	0.339	0.313	0.42
Compound_21	COC(C/C(=N/NC(C)(C)C)/C)(C)C	0.352	0.053	0.111	0.478	0.039	0.14	0.028	0.408	0.319	0.012	0.471
Compound_22	COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1	0.305	0.515	0.868	0.434	0.051	0.821	0.254	0.009	0.518	0.001	0.572
Compound_23	ClCCC(=O)CC	0.944	0.055	0.293	0.674	0.136	0.072	0.997	0.995	0.342	0.999	0.991
Compound_24	CCCCCc1nc(N)nc(n1)N	0.429	0.36	0.688	0.518	0.07	0.293	0.003	0.502	0.867	0.302	0.234
Compound_25	CC(CCCCCCCCCCCCC(=O)O)C	0.754	0.026	0.624	0.153	0.11	0.02	0.992	0.122	0.038	0.613	0.12
Compound_26	O=N(=O)c1ccccc1C(Cl)Cl	0.956	0.133	0.866	0.707	0.576	0.541	0.999	0.999	0.5	0.998	0.956
Compound_27	OC(=O)CCOc1ccc(cc1)Cl	0.223	0.248	0.401	0.466	0.405	0.131	0.177	0.054	0.169	0.042	0.061
Compound_28	CCCCCCC(=O)C(=O)O	0.706	0.017	0.061	0.229	0.029	0.017	0.99	0.201	0.013	0.796	0.235
Compound_29	CC(=O)c1cccc(c1)Oc1ccccc1	0.785	0.715	0.854	0.613	0.44	0.642	0.976	0.53	0.561	0.902	0.796
Compound_30	[O-]C(=O)Cc1ccc(cc1)C(C)(C)C	0.203	0.154	0.26	0.366	0.057	0.032	0.844	0.069	0.688	0.306	0.486
Compound_31	OC(=O)/C=C/c1cccc(c1)Br	0.864	0.166	0.592	0.333	0.591	0.296	0.997	0.027	0.711	0.715	0.449
Compound_32	CCOC(=O)CC(=O)OC(C)(C)C	0.813	0.023	0.195	0.65	0.154	0.079	0.968	0.864	0.479	0.471	0.924
Compound_33	O=CN(/C(=C(/SS/C(=C(/N(Cc1cnc(nc1N)C)C=O)\C)/CCOC(=O)C(C)C)\CCOC(=O)C(C)C)/C)Cc1cnc(nc1N)C	0.275	0.681	0.073	0.574	0.093	0.532	0.123	0.321	0.139	0.53	0.648
Compound_34	CC(=O)Oc1ccccc1I	0.757	0.159	0.744	0.676	0.482	0.087	0.876	0.659	0.397	0.976	0.372
Compound_35	COc1cc(O)c(cc1Br)C(=O)c1ccccc1	0.952	0.648	0.972	0.838	0.685	0.694	0.961	0.1	0.521	0.642	0.97
Compound_36	O=C(c1ccccc1N)OCCCCCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.655	0.799	0.995	0.722	0.975	0.875	0.993	0.745	0.538	0.814	0.944
Compound_37	CC(=O)Nc1n[nH]c(=S)s1	0.041	0.352	0.131	0.281	0.024	0.068	0.026	0.006	0.611	0.679	0.624
Compound_38	CCCOP(=S)(OCCC)[S-]	0.788	0.079	0.588	0.582	0.077	0.026	0.999	0.601	0.658	0.995	0.886
Compound_39	N#CC(Nc1nc(Cl)nc(n1)Cl)(C)C	0.207	0.324	0.676	0.489	0.07	0.106	0.072	0.286	0.548	0.105	0.144
Compound_40	COc1cc(N)nc(n1)OC	0.421	0.125	0.708	0.471	0.105	0.194	0.037	0.063	0.498	0.024	0.049
Compound_41	CCNC(=S)NCC=C	0.191	0.1	0.316	0.493	0.052	0.029	0.002	0.974	0.385	0.993	0.622
Compound_42	CN(CC(CC(C)(C)C)(C)C)C	0.55	0.172	0.003	0.189	0.03	0.153	0.002	0.156	0.615	0.221	0.21
Compound_43	OCC(CC(Cl)(Cl)Cl)Cl	0.876	0.074	0.147	0.607	0.139	0.582	0.975	0.101	0.117	0.655	0.937
Compound_44	NNC(=O)c1ccc(cc1)OC	0.55	0.356	0.917	0.484	0.101	0.902	0.217	0.004	0.564	0.076	0.071
Compound_45	NNC(=O)c1cc(OC)c(c(c1)OC)OC	0.251	0.374	0.919	0.418	0.177	0.691	0.074	0.04	0.412	0.047	0.124
Compound_46	NCC1=CCCCC1	0.358	0.224	0.313	0.501	0.031	0.056	0.021	0.026	0.799	0.228	0.102
Compound_47	O=C(C(Br)(Br)Br)OCc1ccccc1	0.627	0.233	0.95	0.718	0.633	0.355	0.997	0.981	0.866	0.91	0.862
Compound_48	CC(=O)Nc1ccc(cc1)S(=O)(=O)F	0.564	0.304	0.793	0.713	0.11	0.147	0.14	0.931	0.425	0.697	0.493
Compound_49	O=C1C(=C2CCCCC2)CCCC1=C1CCCCC1	0.943	0.47	0.794	0.534	0.457	0.499	0.988	0.978	0.732	0.999	0.903
Compound_50	ClCCc1c[nH]c2c1cccc2	0.404	0.448	0.983	0.542	0.494	0.659	0.052	0.838	0.976	0.828	0.791
Compound_51	COC(=O)c1cc(Cl)c(cc1Cl)C(=O)OC	0.773	0.145	0.933	0.6	0.554	0.462	0.984	0.038	0.785	0.712	0.087
Compound_52	Clc1ccc2c(c1)Nc1ccccc1CC2	0.505	0.543	0.719	0.365	0.87	0.709	0.998	0.962	0.711	0.98	0.676
Compound_53	CCNc1ccc2c(c1)OCO2	0.187	0.353	0.983	0.476	0.131	0.381	0.008	0.155	0.473	0.868	0.682
Compound_54	O[C@@H](c1ccc(c(c1)O)O)[C@H]1CCCCN1	0.059	0.314	0.002	0.102	0.059	0.009	0.0	0.055	0.102	0.005	0.03
Compound_55	CCCCCCCCCCOCC=C	0.996	0.09	0.191	0.662	0.515	0.238	0.997	0.984	0.511	1.0	0.873
Compound_56	O=N(=O)c1ccc(c(c1)O)N(=O)=O	0.93	0.11	0.681	0.526	0.584	0.508	0.992	0.989	0.668	0.979	0.95
Compound_57	CCCCCCCCCCC(=O)N1CCOCC1	0.521	0.316	0.262	0.572	0.016	0.189	0.033	0.2	0.33	0.77	0.224
Compound_58	Clc1nc(Cl)c2c(n1)c(Cl)nc(n2)Cl	0.826	0.652	0.879	0.548	0.71	0.65	0.169	0.897	0.982	0.913	0.709
Compound_59	COC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O	0.073	0.661	0.077	0.427	0.01	0.375	0.09	0.415	0.332	0.114	0.228
Compound_60	Nc1ccc(cn1)C(=O)N	0.186	0.232	0.063	0.295	0.006	0.105	0.0	0.0	0.236	0.036	0.056
Compound_61	CCN(CCC(=O)C)CC	0.246	0.128	0.036	0.12	0.016	0.033	0.003	0.112	0.419	0.354	0.475
Compound_62	CCn1c(=CC=c2s/c(=C\3/SC(=S)N(C3=O)CC(=O)O)/n(c2=O)CC(=O)O)sc2c1cccc2	0.731	0.369	0.02	0.446	0.635	0.659	0.969	0.384	0.572	0.288	0.539
Compound_63	S(Cc1nc2c([nH]1)cccc2)Cc1nc2c([nH]1)cccc2	0.274	0.56	0.992	0.487	0.572	0.774	0.252	0.313	0.441	0.526	0.793
Compound_64	COc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)N	0.601	0.408	0.235	0.653	0.363	0.645	0.206	0.037	0.424	0.02	0.188
Compound_65	COc1cc(Cl)cc(c1N1N=C(CC1=O)N)Cl	0.48	0.408	0.239	0.665	0.297	0.577	0.208	0.144	0.413	0.02	0.188
Compound_66	CCCCCCCCCCCCc1ccc(cc1)NC(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1OC)Cl	0.718	0.618	0.983	0.751	0.583	0.732	0.916	0.796	0.415	0.21	0.399
Compound_67	CC(CC(C(=O)NC(C(=O)O)CC(C)C)N)C	0.006	0.044	0.022	0.176	0.027	0.001	0.0	0.007	0.339	0.023	0.023
Compound_68	OCCCCBr	0.651	0.193	0.105	0.609	0.142	0.052	0.978	0.277	0.055	0.976	0.913
Compound_69	CC/C(=N/NC(C)(C)C)/C	0.248	0.039	0.523	0.503	0.062	0.101	0.104	0.287	0.377	0.442	0.476
Compound_70	COC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.173	0.314	0.157	0.214	0.047	0.267	0.013	0.0	0.184	0.006	0.166
Compound_71	CCOC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.155	0.395	0.659	0.248	0.057	0.297	0.032	0.003	0.074	0.01	0.157
Compound_72	S=C(N(C)C)SSC(C)(C)C	0.579	0.089	0.031	0.491	0.017	0.539	0.458	0.519	0.929	0.996	0.638
Compound_73	Nc1ccccc1S(=O)(=O)N	0.145	0.145	0.022	0.198	0.285	0.266	0.167	0.001	0.449	0.014	0.212
Compound_74	O=c1[nH]c2n(C)cnc2c(=O)n1C	0.094	0.187	0.049	0.282	0.09	0.119	0.001	0.022	0.649	0.003	0.069
Compound_75	CCCCCCCCc1cccc(c1O)CCCCCCCC	0.719	0.287	0.168	0.561	0.23	0.771	0.57	0.882	0.947	0.987	0.707
Compound_76	Oc1ccc(cc1)C(=O)c1ccccn1	0.248	0.694	0.495	0.623	0.572	0.857	0.008	0.261	0.881	0.401	0.864
Compound_77	O=C1CC(C(C1=O)C)(C)C	0.942	0.336	0.117	0.475	0.087	0.104	0.2	0.312	0.171	0.494	0.795
Compound_78	CCCCCCC(=O)CCCC	0.98	0.019	0.315	0.548	0.048	0.024	0.991	0.667	0.535	1.0	0.929
Compound_79	CC(N(c1ccc2c(c1)OCO2)C(=O)N)C	0.286	0.454	0.867	0.289	0.16	0.412	0.019	0.046	0.475	0.027	0.401
Compound_80	OCN1CCN(CC1)CO	0.111	0.203	0.085	0.125	0.009	0.02	0.001	0.536	0.33	0.005	0.109
Compound_81	ClCCOP(=O)(OCCCl)OCCOP(=O)(OCCCl)OCCCl	0.943	0.279	0.64	0.646	0.401	0.387	0.87	0.983	0.8	0.96	0.784
Compound_82	CCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCC	0.866	0.074	0.176	0.615	0.61	0.308	1.0	0.913	0.548	1.0	0.859
Compound_83	ClC(=O)Oc1ccc(cc1)C(C)(C)C	0.879	0.165	0.822	0.731	0.653	0.415	0.353	0.928	0.902	0.942	0.236
Compound_84	COc1c(CCC(=O)O)ccc(c1OC)OC	0.292	0.26	0.234	0.266	0.51	0.134	0.567	0.007	0.609	0.055	0.05
Compound_85	O=Cc1nc2c([nH]1)cccc2	0.311	0.575	0.998	0.511	0.349	0.734	0.267	0.69	0.457	0.449	0.847
Compound_86	NC1=NN(CC1)c1ccccc1	0.445	0.412	0.36	0.509	0.067	0.273	0.012	0.072	0.437	0.008	0.08
Compound_87	O=N(=O)c1c(C)c(N(=O)=O)c(c(c1C)S(=O)(=O)O)C	0.799	0.368	0.664	0.322	0.614	0.592	0.951	0.946	0.434	0.614	0.315
Compound_88	O=C(c1ccccc1C(=O)O)Cc1ccccc1	0.173	0.41	0.12	0.326	0.363	0.417	0.985	0.154	0.402	0.087	0.522
Compound_89	NCCCCC(C(=O)OCC)N	0.065	0.077	0.054	0.403	0.022	0.007	0.0	0.006	0.169	0.024	0.07
Compound_90	ONc1ccc(c(c1)Cl)Cl	0.966	0.42	0.965	0.638	0.269	0.575	0.994	0.971	0.65	0.982	0.643
Compound_91	O=C(Cc1ccccc1)CC(=O)C	0.747	0.151	0.409	0.554	0.054	0.267	0.942	0.507	0.498	0.278	0.518
Compound_92	C1CCN(CC1)C1CCCCC1	0.667	0.259	0.041	0.053	0.037	0.499	0.002	0.122	0.725	0.412	0.062
Compound_93	OCCSc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.622	0.527	0.699	0.701	0.707	0.687	0.945	0.902	0.354	0.701	0.826
Compound_94	c1ccc(nc1)c1cccs1	0.759	0.693	0.853	0.537	0.277	0.787	0.139	0.32	0.985	0.538	0.409
Compound_95	O=C=Nc1ccccc1N(=O)=O	0.933	0.274	0.879	0.643	0.487	0.056	0.989	0.999	0.644	0.989	0.625
Compound_96	O=C=Nc1cccc(c1)N(=O)=O	0.949	0.315	0.939	0.646	0.129	0.212	0.987	0.985	0.722	0.993	0.421
Compound_97	Cn1c(=O)c2ccc(c3c2c(c1=O)ccc3)NC1CCCCC1	0.588	0.644	0.641	0.436	0.26	0.52	0.953	0.881	0.511	0.066	0.092
Compound_98	CCC(COC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C)CC	0.098	0.459	0.003	0.227	0.057	0.216	0.043	0.002	0.292	0.0	0.027
Compound_99	CCCCCCCCCCNS(=O)(=O)c1ccccc1N	0.276	0.294	0.056	0.178	0.411	0.36	0.053	0.042	0.393	0.012	0.127
Compound_100	C1CCN(CC1)CCc1ccccc1	0.075	0.249	0.067	0.04	0.008	0.264	0.0	0.018	0.486	0.464	0.014
Compound_101	C1CCC(CC1)CCC1CCCCC1	0.993	0.234	0.299	0.5	0.315	0.198	0.939	0.754	0.952	1.0	0.437
Compound_102	CN1CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O	0.049	0.555	0.013	0.055	0.091	0.059	0.004	0.002	0.089	0.001	0.059
Compound_103	O=C1c2ccccc2C(=C=C=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2	0.93	0.637	0.902	0.626	0.955	0.969	0.967	0.791	0.887	0.98	1.005
Compound_104	CCCCCCc1ccc(cc1)N	0.907	0.224	0.675	0.542	0.243	0.732	0.979	0.781	0.98	0.997	0.492
Compound_105	CCOC(=O)C[NH+](C)C	0.06	0.141	0.457	0.468	0.044	-0.0	0.001	0.285	0.303	0.018	0.395
Compound_106	Nc1nc(N)nc(n1)c1ccncc1	0.22	0.797	0.947	0.719	0.095	0.669	0.008	0.517	0.855	0.463	0.607
Compound_107	c1ccc(cc1)NC1Cc2c(C1)cccc2	0.232	0.643	0.983	0.402	0.372	0.557	0.098	0.783	0.755	0.989	0.893
Compound_108	O=c1n(Cc2ccccc2)nc(c(=O)n1Cc1ccccc1)Br	0.505	0.541	0.843	0.616	0.191	0.935	0.689	0.124	0.742	0.039	0.417
Compound_109	N#Cc1cccc(n1)Cl	0.856	0.294	0.588	0.566	0.697	0.439	0.988	0.971	0.945	0.828	0.674
Compound_110	CCc1cc[nH+]c(c1)N	0.302	0.301	0.518	0.533	0.056	0.743	0.0	0.088	0.703	0.066	0.093
Compound_111	NNC(=O)c1ccco1	0.071	0.294	0.908	0.325	0.06	0.533	0.379	0.846	0.462	0.052	0.211
Compound_112	Cc1cnc(cn1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N	0.077	0.291	0.002	0.093	0.205	0.348	0.0	0.035	0.13	0.0	0.065
Compound_113	NCCCC(C(=O)OCc1ccccc1)N	0.063	0.211	0.033	0.254	0.012	0.026	0.001	0.013	0.138	0.001	0.035
Compound_114	COCCOc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.447	0.745	0.995	0.725	0.706	0.342	0.998	0.861	0.587	0.563	0.878
Compound_115	CCOC(=O)C1CCCN1	0.012	0.23	0.047	0.336	0.028	0.003	0.003	0.005	0.255	0.052	0.093
Compound_116	O=C(Nc1ccc(cc1C(=O)c1ccccc1)N(=O)=O)CN1C(=O)c2c(C1=O)cccc2	0.597	0.558	0.693	0.456	0.492	0.528	0.988	0.642	0.471	0.771	0.377
Compound_117	CCCCCCCCNC(=O)CCSSCCC(=O)NCCCCCCCC	0.214	0.061	0.042	0.333	0.1	0.448	0.527	0.079	0.482	0.343	0.331
Compound_118	O=C1CCCc2c1cc1ccc3c4c1c2ccc4ccc3	0.912	0.808	0.873	0.587	0.905	0.952	0.99	0.886	0.518	0.981	0.975
Compound_119	N#CC(Cl)(C)C	0.929	0.174	0.269	0.658	0.159	0.025	0.986	0.983	0.767	0.92	0.902
Compound_120	O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)COC(=O)C1CC=CCC1C(=O)O)C)C	0.881	1.0	0.019	0.839	0.795	0.902	0.145	0.02	0.417	0.236	0.041
Compound_121	C=CCc1ccc(cc1)C	0.855	0.244	0.884	0.665	0.06	0.072	0.995	0.979	0.42	0.997	0.296
Compound_122	CCOC(=O)c1cn(CC)c2c(c1=O)ccc(n2)C	0.494	0.69	0.996	0.636	0.304	0.637	0.003	0.135	0.263	0.051	0.483
Compound_123	Oc1cc(Br)c(c(c1)Br)O	0.959	0.166	0.621	0.583	0.417	0.614	0.981	0.62	0.623	0.985	0.954
Compound_124	Nc1ccnc(=S)[nH]1	0.058	0.346	0.1	0.437	0.153	0.089	0.037	0.007	0.967	0.276	0.549
Compound_125	Cc1ccccc1C(Cl)(Cl)Cl	0.911	0.174	0.666	0.7	0.173	0.281	0.989	0.964	0.154	0.998	0.555
Compound_126	OC(=O)c1cc(Cl)c(c(c1)Cl)O	0.706	0.164	0.134	0.449	0.849	0.483	0.989	0.814	0.649	0.915	0.53
Compound_127	CCOC(=O)C(C(O)C)N	0.049	0.104	0.031	0.446	0.036	0.003	0.002	0.007	0.139	0.003	0.139
Compound_128	CCOC(=O)Cc1n(C)cc(c1C(=O)OCC)C	0.343	0.528	0.836	0.513	0.051	0.178	0.004	0.025	0.336	0.062	0.874
Compound_129	CCOC(=O)c1c(CC(=O)OCC)n(c(c1C)C(=O)c1ccc(cc1)Cl)C	0.561	0.731	0.85	0.512	0.355	0.213	0.741	0.062	0.28	0.785	0.857
Compound_130	OC(=O)Cc1c(C(=O)O)c(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.419	0.561	0.024	0.246	0.309	0.159	0.74	0.018	0.273	0.068	0.467
Compound_131	CCOC(=O)Cc1c(C(=O)O)c(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.523	0.688	0.013	0.347	0.434	0.207	0.639	0.06	0.232	0.385	0.79
Compound_132	CCOC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.421	0.731	0.156	0.546	0.64	0.172	0.925	0.255	0.28	0.33	0.799
Compound_133	[O-]C(=O)Cc1n(C)cc(c1C(=O)[O-])C	0.2	0.371	0.157	0.276	0.026	0.116	0.01	0.164	0.613	0.012	0.79
Compound_134	CCOC(=O)Cc1n(C)cc(c1C(=O)O)C	0.259	0.462	0.018	0.285	0.06	0.201	0.01	0.039	0.233	0.011	0.796
Compound_135	CCOC(=O)Cc1cc(cn1C)C	0.234	0.534	0.253	0.565	0.029	0.191	0.025	0.096	0.336	0.023	0.783
Compound_136	COC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C	0.309	0.663	0.211	0.539	0.298	0.477	0.718	0.168	0.488	0.004	0.432
Compound_137	COc1cc2c(Cl)ncnc2c(c1OC)OC	0.312	0.719	0.996	0.672	0.427	0.625	0.251	0.674	0.977	0.543	0.889
Compound_138	CCCCOCCOC(=O)c1ccccc1C(=O)OCCCC	0.855	0.11	0.494	0.593	0.119	0.048	0.992	0.067	0.671	0.993	0.726
Compound_139	COC(=O)C(CSCNC(=O)C)N	0.026	0.115	0.034	0.271	0.076	0.004	0.001	0.002	0.319	0.013	0.209
Compound_140	COC(=O)c1cc(Cl)c(c(c1)Cl)O	0.864	0.141	0.858	0.583	0.901	0.591	0.976	0.053	0.745	0.795	0.286
Compound_141	COC(=O)NS(=O)(=O)c1ccc(cc1)N(=O)=O	0.37	0.291	0.061	0.235	0.17	0.328	0.041	0.794	0.17	0.055	0.438
Compound_142	CCCCCCCCCCc1ccccc1CCCCCCCCCC	0.841	0.218	0.747	0.541	0.108	0.117	0.992	0.921	1.0	1.0	0.673
Compound_143	OC(=O)CCN1C(=O)c2c(C1=O)cccc2	0.157	0.448	0.317	0.164	0.039	0.137	0.248	0.022	0.303	0.006	0.031
Compound_144	c1ccc(cc1)Sc1ccncc1	0.308	0.592	0.914	0.536	0.328	0.583	0.544	0.119	0.807	0.965	0.748
Compound_145	CCNCc1ccncc1	0.007	0.241	0.034	0.31	0.008	0.08	0.0	0.005	0.434	0.668	0.057
Compound_146	OC(=O)c1cccnc1c1ccccc1	0.234	0.522	0.505	0.495	0.143	0.236	0.053	0.147	0.523	0.009	0.403
Compound_147	c1ccc(cc1)c1ncccc1c1ccccc1	0.878	0.589	0.821	0.776	0.471	0.758	0.557	0.34	0.93	0.674	0.804
Compound_148	CCCCCOc1ccc(cc1)C	0.727	0.222	0.606	0.684	0.247	0.753	0.499	0.986	0.625	0.991	0.812
Compound_149	O=N(=O)c1cccc(c1)C#CC(O)(C)C	0.676	0.315	0.417	0.609	0.247	0.806	0.965	0.271	0.517	0.038	0.828
Compound_150	CCc1oc2c(c1C(=O)c1ccc(cc1)OC)cccc2	0.072	0.708	0.85	0.546	0.395	0.861	0.99	0.38	0.734	0.518	0.96
Compound_151	BrCCCCCCCCCCCCBr	0.989	0.055	0.313	0.647	0.317	0.105	0.995	0.966	0.791	1.0	0.952
Compound_152	NC(=O)N1C(=O)C=CC1=O	0.266	0.325	0.172	0.405	0.114	0.088	0.182	0.527	0.654	0.165	0.451
Compound_153	C1CC1[S+](c1ccccc1)c1ccccc1	0.586	0.61	0.429	0.491	0.672	0.728	0.998	0.556	0.694	0.999	0.937
Compound_154	Cc1[nH]nc(c1)c1ccccc1	0.592	0.541	0.917	0.606	0.67	0.701	0.941	0.56	0.819	0.17	0.663
Compound_155	CN(P(N(C)C)Cl)C	0.672	0.231	0.407	0.611	0.374	0.113	0.406	0.993	0.86	0.951	0.6
Compound_156	COCc1c(Cl)cccc1Cl	0.866	0.151	0.732	0.641	0.469	0.315	0.967	0.342	0.424	0.979	0.493
Compound_157	C=N#N	0.858	0.26	0.439	0.525	0.469	0.139	0.189	0.653	0.911	0.989	0.817
Compound_158	ON=C1Cc2c(C1)cccc2	0.447	0.501	0.961	0.548	0.178	0.638	0.893	0.827	0.586	0.856	0.917
Compound_159	CCOC(=O)c1ccc(cc1C)C	0.54	0.116	0.99	0.587	0.06	0.165	0.983	0.005	0.694	0.731	0.593
Compound_160	CC(=CC(=O)Cl)C	0.937	0.165	0.693	0.726	0.104	0.04	0.998	0.995	0.907	0.999	0.993
Compound_161	Cc1cccc2c1ccc1c2ccc2c1cccc2	0.952	0.562	0.932	0.627	0.813	0.695	0.996	0.994	0.932	0.999	0.918
Compound_162	COc1ccc(c(c1)CO)OC	0.269	0.183	0.442	0.611	0.171	0.021	0.024	0.166	0.455	0.099	0.442
Compound_163	CCCCCCCCCCCC(=O)N(CC)CC	0.868	0.126	0.251	0.54	0.013	0.625	0.985	0.155	0.229	0.957	0.538
Compound_164	CCCCCCCCCCn1cncc1	0.942	0.781	0.224	0.563	0.785	0.898	0.107	0.948	0.962	0.851	0.366
Compound_165	CNCCc1cccc(c1)OC	0.032	0.174	0.177	0.339	0.003	0.016	0.002	0.014	0.208	0.004	0.006
Compound_166	Cc1cccc(c1O)CC=C	0.615	0.307	0.623	0.632	0.119	0.297	0.202	0.994	0.245	0.91	0.167
Compound_167	O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1C3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1	0.429	0.468	0.016	0.603	0.749	0.657	0.399	0.861	0.425	0.571	0.803
Compound_168	CCCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCCCC	0.932	0.003	0.251	0.736	0.139	0.135	0.998	0.649	0.297	0.998	0.912
Compound_169	CCCCN1CC(=O)NC1=O	0.069	0.304	0.058	0.305	0.04	0.028	0.001	0.065	0.436	0.653	0.264
Compound_170	NCCCNC(C)C	0.037	0.086	0.012	0.192	0.011	0.008	0.0	0.012	0.182	0.01	0.076
Compound_171	OCc1c(COC(=O)CCC(=O)OCCN(C)C)cnc(c1O)C	0.157	0.492	0.005	0.177	0.059	0.217	0.001	0.024	0.404	0.086	0.338
Compound_172	CCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.809	0.656	0.593	0.717	0.361	0.099	0.631	0.76	0.167	0.904	0.925
Compound_173	N#CCCNCc1cccnc1	0.051	0.206	0.021	0.312	0.038	0.112	0.0	0.208	0.419	0.045	0.242
Compound_174	OCc1ccc(cc1O)O	0.505	0.255	0.442	0.615	0.342	0.448	0.287	0.501	0.399	0.128	0.067
Compound_175	CCn1c2cc(Cl)c(cc2n(c1=CC=Cc1[n+](CCCCS(=O)(=O)[O-])c2c(n1CC)cc(c(c2)C(F)(F)F)Cl)CCCCS(=O)(=O)[O-])C(F)(F)F	0.651	0.559	0.082	0.577	0.617	0.742	0.78	0.884	0.299	0.469	0.542
Compound_176	CC(=O)N1CCc2c1ccc(c2)N(=O)=O	0.664	0.507	0.502	0.627	0.044	0.701	0.669	0.572	0.757	0.423	0.161
Compound_177	Cc1[nH]c2c(n1)cc(c(c2)C)C	0.224	0.625	0.987	0.495	0.313	0.769	0.858	0.695	0.474	0.8	0.699
Compound_178	O=C1N(/N=C/c2ccc(o2)N(=O)=O)CC(=O)N1CN1CCOCC1	0.196	0.418	0.242	0.114	0.606	0.564	0.021	0.864	0.351	0.773	0.256
Compound_179	CC(=O)C(C(=O)C)(Cl)Cl	0.968	0.111	0.46	0.658	0.22	0.687	0.999	0.983	0.487	0.712	0.986
Compound_180	OC(=O)COc1cc(ccc1N)c1ccc(c(c1)OCC(=O)O)N	0.147	0.672	0.718	0.434	0.481	0.252	0.99	0.498	0.422	0.303	0.65
Compound_181	CCCSSC(C)C	0.781	0.057	0.424	0.492	0.102	0.044	0.996	0.567	0.758	0.999	0.724
Compound_182	Cc1ccccc1N1CCN(CC1)c1ccccc1C	0.18	0.675	0.388	0.503	0.261	0.43	0.033	0.584	0.582	0.003	0.118
Compound_183	CCCCCCCN1C(=O)/C(=C\C=C\C=c\2/sc3c(n2CC)ccc2c3cccc2)/N(C1=S)c1ccccc1	0.618	0.628	0.91	0.573	0.787	0.792	0.921	0.961	0.456	0.932	0.263
Compound_184	COc1cc(CO)ccc1OCc1ccccc1	0.452	0.441	0.639	0.537	0.742	0.272	0.704	0.218	0.165	0.693	0.776
Compound_185	COc1ccc(cc1N(=O)=O)Br	0.977	0.226	0.848	0.713	0.643	0.652	0.998	0.934	0.557	0.995	0.883
Compound_186	OC(=O)Cc1ccc(c(c1)Cl)O	0.11	0.216	0.089	0.366	0.889	0.355	0.959	0.06	0.314	0.787	0.182
Compound_187	CCC(c1cccc(c1)C(CC)(C)C)(C)C	0.836	0.099	0.492	0.564	0.138	0.201	0.932	0.149	0.857	0.997	0.271
Compound_188	CCC(c1ccccc1C(CC)(C)C)(C)C	0.75	0.151	0.49	0.567	0.182	0.075	0.977	0.673	0.812	0.999	0.405
Compound_189	O=C(Nc1ccc(cc1S(=O)(=O)O)N)Nc1ccc(cc1S(=O)(=O)O)N	0.488	0.383	0.895	0.355	0.675	0.652	0.036	0.06	0.359	0.002	0.234
Compound_190	COc1cc(Cl)cc(c1)Cl	0.908	0.137	0.79	0.717	0.359	0.19	0.961	0.077	0.837	0.97	0.408
Compound_191	COc1ccc(cc1NC(=O)C)N(=O)=O	0.563	0.369	0.714	0.496	0.137	0.424	0.272	0.395	0.582	0.612	0.38
Compound_192	Oc1ccc2c(c1)CCCN2	0.285	0.406	0.945	0.36	0.479	0.157	0.003	0.304	0.771	0.154	0.248
Compound_193	O=c1nc2nc[nH]c2c([nH]1)N	0.162	0.448	0.248	0.361	0.142	0.823	0.001	0.093	0.432	0.003	0.348
Compound_194	OCCOC(=O)CC(=O)C	0.619	0.05	0.094	0.637	0.128	0.147	0.811	0.789	0.422	0.849	0.31
Compound_195	NCC(CN1CCCN(C1=O)CC(CN)(C)C)(C)C	0.038	0.383	0.026	0.283	0.021	0.032	0.0	0.008	0.501	0.013	0.071
Compound_196	CCCc1cc(ccn1)C#N	0.275	0.267	0.319	0.502	0.19	0.209	0.001	0.117	0.603	0.082	0.797
Compound_197	CNCCS	0.039	0.083	0.007	0.211	0.055	0.05	0.002	0.078	0.764	0.072	0.418
Compound_198	O=C(c1ccccc1)CCCCC(=O)c1ccccc1	0.896	0.571	0.592	0.511	0.338	0.902	0.963	0.803	0.438	0.851	0.935
Compound_199	CCN(c1ccccc1)C(=O)Cl	0.864	0.463	0.234	0.575	0.157	0.239	0.842	0.938	0.277	0.951	0.764
Compound_200	CON=C(C)C	0.71	0.145	0.435	0.616	0.045	0.074	0.948	0.179	0.757	0.967	0.917
Compound_201	CC(=NOCc1ccccc1)C	0.397	0.405	0.619	0.618	0.036	0.338	0.988	0.111	0.667	0.43	0.824
Compound_202	COC(=O)C(=C)C(=O)OC	0.957	0.107	0.413	0.555	0.25	0.07	0.936	0.995	0.899	0.968	0.962
Compound_203	NC1CCC(CC1)C(C1CCC(CC1)N)(C)C	0.321	0.265	0.085	0.321	0.109	0.281	0.001	0.014	0.712	0.026	0.163
Compound_204	O=c1[nH]c(=S)[nH]c(=S)[nH]1	0.448	0.209	0.214	0.419	0.358	0.264	0.061	0.037	0.941	0.644	0.609
Compound_205	O=Cc1ccc2c(c1Br)cccc2	0.974	0.459	0.829	0.678	0.562	0.759	0.997	0.958	0.65	1.0	0.988
Compound_206	c1cc(cc(c1)Oc1ccccc1)Oc1ccccc1	0.951	0.752	0.932	0.602	0.975	0.672	0.999	0.798	0.713	0.878	0.891
Compound_207	COc1cc(=O)oc2c1cc1ccoc1c2	0.315	0.672	0.922	0.627	0.127	0.731	0.063	0.058	0.613	0.469	0.943
Compound_208	CCCCCCCCCCC(CCCCCCCCCC)O	0.928	0.036	0.059	0.567	0.091	0.159	0.983	0.622	0.586	0.972	0.523
Compound_209	OC12CCCCC32OC2(C(O1)(O3)CCCC2)O	0.54	0.475	0.08	0.447	0.5	0.571	0.31	0.544	0.296	0.706	0.107
Compound_210	O=C1C=C(C=C(C1=O)C(C)(C)C)C(C)(C)C	0.948	0.35	0.721	0.677	0.271	0.239	0.361	0.984	0.577	0.982	0.885
Compound_211	OCc1ccccc1C(=O)N	0.258	0.244	0.047	0.302	0.021	0.409	0.708	0.001	0.396	0.0	0.234
Compound_212	CC(=O)Nc1cc(C(C)C)c(cc1C)O	0.251	0.36	0.376	0.505	0.433	0.278	0.122	0.268	0.868	0.219	0.259
Compound_213	ClCCCOc1ccccc1	0.731	0.164	0.658	0.693	0.599	0.439	0.933	0.806	0.112	0.974	0.901
Compound_214	Nc1ccnc(n1)N1CCCC1	0.108	0.36	0.009	0.36	0.115	0.23	0.002	0.03	0.649	0.088	0.057
Compound_215	CCOC(=O)c1c(C)cc(=O)oc1C	0.882	0.511	0.969	0.556	0.375	0.295	0.994	0.094	0.642	0.856	0.855
Compound_216	O=C1c2ccccc2c2c3c1cc(Cl)c1c3c3c(c2)c(Cl)cc2c3c(c1)c1ccccc1C2=O	0.922	0.718	0.975	0.605	0.973	0.9	0.99	0.696	0.641	0.917	0.998
Compound_217	CCCCOc1ccc(cc1)C(=O)Cl	0.663	0.189	0.66	0.749	0.5	0.385	0.593	0.855	0.735	0.862	0.853
Compound_218	OC(=O)c1cocc1C(=O)O	0.214	0.155	0.56	0.335	0.058	0.148	0.838	0.278	0.772	0.046	0.614
Compound_219	CC(CCCCCOC(=O)CCSSCCC(=O)OCCCCCC(C)C)C	0.86	0.018	0.589	0.685	0.281	0.189	0.992	0.774	0.215	0.994	0.677
Compound_220	OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O	0.428	0.644	0.155	0.517	0.936	0.674	0.248	0.189	0.246	0.016	0.901
Compound_221	BrCCc1c[nH]c2c1cccc2	0.259	0.464	0.983	0.542	0.419	0.656	0.014	0.838	0.786	0.913	0.705
Compound_222	COc1cccc2c1CCCC2=O	0.585	0.581	0.815	0.515	0.16	0.322	0.817	0.184	0.58	0.842	0.842
Compound_223	CS(=O)(=O)NCCc1ccccc1	0.184	0.31	0.43	0.349	0.009	0.382	0.02	0.311	0.389	0.038	0.273
Compound_224	CCCCCCCCCCCCCCc1cc(Cl)ccc1O	0.701	0.245	0.725	0.663	0.533	0.651	0.555	0.943	0.941	0.994	0.843
Compound_225	CCCCCCCCCCCCCCCc1cccc(c1)OCCOC(=O)Nc1ccc(cc1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl	0.808	0.651	0.8	0.588	0.676	0.823	0.887	0.951	0.41	0.798	0.423
Compound_226	CCCCCC1=NCCN1CCN	0.066	0.406	0.067	0.461	0.006	0.087	0.0	0.015	0.743	0.131	0.136
Compound_227	C=CCOC(=O)CCn1c(=O)n(CCC(=O)OCC=C)c(=O)n(c1=O)CCC(=O)OCC=C	0.462	0.35	0.551	0.649	0.491	0.613	0.913	0.998	0.204	0.398	0.681
Compound_228	COC(=O)c1cc(Cl)ccc1OC	0.44	0.183	0.915	0.653	0.147	0.108	0.037	0.018	0.578	0.656	0.169
Compound_229	COc1ccc(cc1C(=O)NCCc1ccccc1)Cl	0.113	0.524	0.645	0.342	0.066	0.837	0.517	0.099	0.41	0.027	0.139
Compound_230	OCCCCCCCCCCOCCC	0.865	0.156	0.116	0.58	0.113	0.188	0.95	0.5	0.176	0.907	0.563
Compound_231	OCCCCCCCCCCC#CCC	0.892	0.155	0.113	0.521	0.092	0.89	0.937	0.362	0.169	0.922	0.555
Compound_232	O=Cc1c(OC)cccc1OC	0.681	0.183	0.494	0.607	0.192	0.104	0.409	0.018	0.924	0.207	0.415
Compound_233	CCCCC(CCCC)(O)C	0.927	0.099	0.061	0.57	0.081	0.039	0.828	0.689	0.526	0.98	0.724
Compound_234	Cc1cnc2c(c1C)cccc2N	0.428	0.802	0.99	0.687	0.047	0.07	0.01	0.99	0.779	0.849	0.856
Compound_235	O=C(c1ccccc1)Nc1ccc(cc1)N(=O)=O	0.989	0.596	0.985	0.79	0.104	0.945	0.879	0.874	0.097	0.989	0.342
Compound_236	O1CCOCCOCC[NH2+]CCOCCOCC1	0.023	0.123	0.236	0.364	0.067	0.013	0.003	0.049	0.265	0.397	0.371
Compound_237	ClC(=O)N1c2ccccc2CCc2c1cccc2	0.442	0.553	0.835	0.663	0.788	0.514	0.998	0.994	0.487	0.991	0.921
Compound_238	O=C1OC(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O	0.581	0.59	0.991	0.385	0.69	0.934	0.962	0.214	0.452	0.314	0.597
Compound_239	CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@@H](C[C@@H]2O[C@H]([C@@H](C(=O)O[C@H](C[C@H]3O[C@@H]([C@H](C(=O)O1)C)CC3)CC)C)CC2)CC	0.919	0.488	0.023	0.447	0.593	0.644	0.999	0.276	0.169	0.973	0.972
Compound_240	COC(c1ccc(cc1)C)OC	0.551	0.112	0.78	0.549	0.024	0.318	0.996	0.108	0.75	0.903	0.192
Compound_241	COC(=O)CCBr	0.779	0.023	0.274	0.691	0.126	0.017	0.999	0.999	0.447	0.61	0.936
Compound_242	O=N(=O)c1cc2c(=O)c3cc(cc(c3[nH]c2c(c1)N(=O)=O)N(=O)=O)N(=O)=O	0.751	0.768	0.907	0.476	0.81	0.22	0.814	0.887	0.452	0.934	0.941
Compound_243	CCS(=O)(=O)CCS(=O)(=O)CC	0.505	0.142	0.193	0.48	0.096	0.043	0.823	0.944	0.366	0.998	0.239
Compound_244	Clc1cc(Cl)cc(c1c1c(Cl)cc(cc1Cl)Cl)Cl	0.99	0.396	0.917	0.714	0.874	0.671	0.988	0.499	0.874	0.986	0.648
Compound_245	Cc1[nH]nc(c1Br)C	0.619	0.393	0.592	0.494	0.55	0.597	0.647	0.57	0.843	0.478	0.488
Compound_246	COc1ccc(cc1)CNc1ccc(c2c1non2)N(=O)=O	0.529	0.76	0.99	0.638	0.787	0.457	0.009	0.965	0.569	0.738	0.9
Compound_247	Cc1ccc(c(c1C)C(C)C)C	0.541	0.082	0.654	0.572	0.058	0.028	0.6	0.399	0.905	0.996	0.329
Compound_248	CCOC(=O)C1CC(CN1)O	0.004	0.299	0.016	0.272	0.034	0.006	0.01	0.003	0.253	0.008	0.078
Compound_249	NCCC1=CCCCC1	0.343	0.24	0.313	0.401	0.054	0.111	0.023	0.025	0.621	0.032	0.081
Compound_250	CCOC(=O)C(c1ccccc1)(C(=O)OCC)C	0.494	0.143	0.825	0.686	0.154	0.137	0.834	0.359	0.291	0.344	0.727
Compound_251	OCCCCCCCCCCC=CCC	0.98	0.099	0.078	0.538	0.28	0.077	0.951	0.444	0.132	0.958	0.659
Compound_252	COc1ccc2c(c1Br)cccc2	0.961	0.696	0.966	0.73	0.671	0.724	0.989	0.585	0.649	0.997	0.996
Compound_253	Nc1cccc(c1)Nc1nc(Cl)nc(c1Cl)Cl	0.852	0.728	0.983	0.659	0.696	0.726	0.505	0.983	0.944	0.689	0.08
Compound_254	Cc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.955	0.771	0.923	0.651	0.931	0.99	0.998	0.906	0.193	0.995	0.948
Compound_255	CCOC(=O)CC(=O)CC(C)C	0.711	0.028	0.844	0.633	0.104	0.063	0.873	0.91	0.347	0.636	0.876
Compound_256	NCCNCCNCCNCCNCCO	0.005	0.05	0.004	0.246	0.026	0.003	-0.0	0.069	0.002	0.057	0.213
Compound_257	COC(=O)c1ccccc1CCl	0.768	0.195	0.759	0.689	0.269	0.285	0.995	0.788	0.966	0.874	0.62
Compound_258	ClCc1ccc(cc1)C(=O)OC	0.683	0.215	0.881	0.671	0.23	0.575	0.984	0.669	0.961	0.832	0.522
Compound_259	CCC(C=C)(C)C	0.903	0.03	0.259	0.646	0.207	0.01	0.973	0.979	0.784	0.999	0.8
Compound_260	Clc1ccc(cc1C(=O)c1ccccc1)N(=O)=O	0.985	0.633	0.816	0.702	0.727	0.801	0.994	0.959	0.532	0.998	0.953
Compound_261	Cc1nc2ccccc2c(=O)n1c1ccccc1Cl	0.442	0.648	0.751	0.545	0.673	0.614	0.975	0.785	0.843	0.374	0.22
Compound_262	CNCCN(CCN)C	0.032	0.134	0.001	0.164	0.007	0.001	0.0	0.116	0.181	0.048	0.198
Compound_263	CC(=O)c1cccc(c1)OCc1ccccc1	0.477	0.744	0.804	0.696	0.453	0.696	0.978	0.655	0.45	0.74	0.831
Compound_264	O=C(ON1C(=O)CCC1=O)CCc1ccc(cc1)O	0.392	0.282	0.754	0.633	0.518	0.787	0.647	0.767	0.359	0.318	0.527
Compound_265	BrCCCC1CCCCC1	0.989	0.091	0.299	0.63	0.31	0.079	0.99	0.974	0.86	1.0	0.743
Compound_266	Cc1ccccc1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.521	0.383	0.922	0.459	0.723	0.635	0.918	0.683	0.372	0.114	0.387
Compound_267	CCOC(=O)[C@H](CS)N	0.029	0.106	0.062	0.46	0.085	0.07	0.002	0.009	0.302	0.029	0.282
Compound_268	NC(=O)c1cc(c(cc1N)Cl)S(=O)(=O)N	0.084	0.262	0.022	0.157	0.419	0.586	0.263	0.019	0.279	0.207	0.317
Compound_269	O=N1=N(=O)C(C)(C)C2CCC1(C)CC2	0.732	0.542	0.292	0.497	0.302	0.49	0.69	0.496	0.721	0.49	0.482
Compound_270	O=C=Nc1ccc(c(c1)Cl)C(C)C	0.692	0.524	0.834	0.706	0.847	0.707	0.997	0.454	0.861	0.907	0.52
Compound_271	CCOC(=O)C(=CNc1cccc(c1)Cl)C(=O)OCC	0.797	0.6	0.832	0.527	0.717	0.583	0.047	0.973	0.48	0.931	0.865
Compound_272	CCCCOc1ccc(cc1)CC(=O)N	0.047	0.304	0.321	0.376	0.047	0.805	0.217	0.018	0.407	0.003	0.036
Compound_273	O=C1Nc2c(C1)cc(cc2)O	0.297	0.428	0.89	0.488	0.458	0.215	0.772	0.526	0.481	0.062	0.149
Compound_274	ClCOCC(C)C	0.802	0.129	0.375	0.614	0.063	0.027	0.996	0.981	0.732	0.991	0.924
Compound_275	O=C(c1ccccc1)c1cc(Cl)c(c(c1)Cl)O	0.914	0.652	0.685	0.673	0.955	0.926	0.978	0.924	0.714	0.988	0.989
Compound_276	NC(=Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C)N	0.276	0.652	0.758	0.641	0.861	0.888	0.997	0.338	0.786	0.102	0.474
Compound_277	CCN(c1ccc(cc1)C=C1C(=O)c2c(C1=O)cccc2)CC	0.751	0.678	0.81	0.572	0.68	0.982	0.057	0.979	0.884	0.959	0.948
Compound_278	Fc1ccccc1C(=O)c1ccccc1F	0.969	0.422	0.905	0.693	0.265	0.606	0.953	0.947	0.822	0.998	0.941
Compound_279	OC(=O)C1=C(C)c2c(C1)cccc2	0.505	0.403	0.52	0.24	0.387	0.061	0.967	0.061	0.6	0.825	0.766
Compound_280	O=Cc1cccc(c1)OC(=O)C	0.464	0.106	0.387	0.668	0.202	0.067	0.64	0.221	0.497	0.398	0.099
Compound_281	CC(N(C(C)C)C(C)C)C	0.222	0.098	0.142	0.226	0.038	0.068	0.003	0.765	0.56	0.982	0.546
Compound_282	CCc1cccc(c1)C=O	0.735	0.13	0.326	0.569	0.03	0.36	0.993	0.405	0.88	0.984	0.5
Compound_283	CCN1C(=S)SC(=CN2CCCCC2)C1=O	0.472	0.487	0.017	0.286	0.063	0.49	0.094	0.336	0.471	0.935	0.295
Compound_284	CCOC(=O)c1cc(C)ccc1O	0.416	0.214	0.944	0.679	0.391	0.726	0.021	0.047	0.449	0.199	0.211
Compound_285	Cc1c(CC(=O)O)sc(=S)[nH]1	0.223	0.399	0.01	0.168	0.097	0.074	0.903	0.006	0.268	0.081	0.644
Compound_286	COCCCNCc1cc(OC)c(c(c1)OC)OC	0.018	0.354	0.182	0.385	0.018	0.128	0.023	0.046	0.681	0.011	0.122
Compound_287	Oc1cc(Cl)c(cc1O)Cl	0.919	0.144	0.892	0.645	0.901	0.612	0.783	0.996	0.919	0.987	0.893
Compound_288	COC(=O)[C@H](C(S)(C)C)N	0.028	0.131	0.016	0.398	0.048	0.015	0.004	0.075	0.417	0.021	0.421
Compound_289	Brc1cnc(c(c1)C)N	0.406	0.336	0.811	0.602	0.15	0.313	0.0	0.284	0.667	0.541	0.006
Compound_290	Cc1ccncc1N	0.239	0.357	0.829	0.506	0.011	0.091	0.005	0.068	0.919	0.836	0.228
Compound_291	Cc1ccc(c(n1)C)N	0.221	0.351	0.841	0.567	0.137	0.285	0.666	0.98	0.731	0.595	0.188
Compound_292	O=C1CC(=NN1c1c(Cl)cc(cc1Cl)Cl)Nc1ccc(cc1)N(=O)=O	0.798	0.636	0.283	0.611	0.428	0.761	0.633	0.94	0.407	0.358	0.537
Compound_293	S=c1[nH]c(=O)c2c([nH]1)ccc(c2)C(=O)O	0.263	0.379	0.714	0.372	0.198	0.656	0.98	0.321	0.814	0.126	0.357
Compound_294	S=c1[nH]c2ccccc2c(=O)n1c1ccc(cc1)S(=O)(=O)O	0.386	0.463	0.788	0.457	0.603	0.598	0.661	0.555	0.393	0.113	0.384
Compound_295	C=CCN1C(=S)S/C(=c\2/ccccn2C)/C1=O	0.424	0.459	0.082	0.408	0.235	0.638	0.632	0.929	0.456	0.158	0.386
Compound_296	BrCc1ccccc1Br	0.897	0.1	0.818	0.663	0.092	0.648	0.999	0.967	0.655	0.999	0.488
Compound_297	O=C(c1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)Oc1cccc2c1nccc2	0.448	0.399	0.816	0.453	0.464	0.646	0.998	0.841	0.261	0.06	0.114
Compound_298	CC(c1ccc(cc1)c1ccccc1)(O)C	0.603	0.551	0.619	0.764	0.303	0.442	0.391	0.897	0.546	0.655	0.817
Compound_299	Cn1c(c2ccccc2)c(c2c1cccc2)N=Nc1nccs1	0.756	0.743	0.911	0.699	0.44	0.844	0.993	0.888	0.566	0.846	0.174
Compound_300	NCCNCC(C)C	0.012	0.078	0.014	0.308	0.009	0.002	0.0	0.011	0.103	0.052	0.099
Compound_301	CCC(=Cc1ccccc1)C(=O)C	0.928	0.394	0.602	0.599	0.032	0.059	0.776	0.966	0.878	0.999	0.928
Compound_302	Ic1cccs1	0.921	0.521	0.461	0.533	0.312	0.499	0.998	0.754	0.862	0.998	0.298
Compound_303	COc1ccc(cc1C(=O)[O-])Cl	0.615	0.213	0.853	0.481	0.12	0.08	0.039	0.298	0.518	0.8	0.625
Compound_304	c1ccc(cc1)c1ccncn1	0.577	0.705	0.97	0.801	0.274	0.667	0.003	0.817	0.987	0.427	0.721
Compound_305	C=CCCCCCCCCC(O)(C)C	0.953	0.112	0.084	0.592	0.347	0.02	0.84	0.963	0.14	0.884	0.704
Compound_306	Clc1c(Oc2ccccc2)c(N)c2c(c1O)C(=O)c1c(C2=O)cccc1	0.759	0.687	0.988	0.72	0.938	0.764	0.996	0.978	0.573	0.827	1.0
Compound_307	COc1ccc(c(n1)Cl)N	0.739	0.365	0.957	0.538	0.096	0.218	0.814	0.822	0.889	0.923	0.281
Compound_308	O=C(NC1CC(C)(C)NC(C1)(C)C)NC1CC(C)(C)NC(C1)(C)C	0.116	0.477	0.052	0.365	0.01	0.372	0.006	0.008	0.388	0.89	0.103
Compound_309	CCNCCC(=O)OC	0.018	0.092	0.059	0.334	0.012	0.001	0.001	0.077	0.259	0.02	0.259
Compound_310	COC(=O)c1cc(Cl)cc(c1Cl)N(=O)=O	0.826	0.369	0.949	0.682	0.617	0.227	0.985	0.667	0.493	0.994	0.753
Compound_311	C1Cc2c(C1)cc1c(n2)CCC1	0.383	0.403	0.683	0.482	0.323	0.499	0.273	0.573	0.385	0.591	0.545
Compound_312	Cc1cc2ccc3c4c2c(c1)ccc4ccc3	0.954	0.562	0.967	0.624	0.813	0.695	0.996	0.977	0.788	0.999	0.918
Compound_313	Cc1cccc(c1O)C(=O)OCCO	0.245	0.155	0.091	0.529	0.168	0.13	0.027	0.016	0.35	0.87	0.06
Compound_314	OC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1	0.452	0.354	0.746	0.303	0.905	0.766	0.991	0.128	0.556	0.103	0.052
Compound_315	OC(=O)c1cn(C)c2c(c1=O)c1COCOc1cc2	0.469	0.666	0.124	0.295	0.34	0.587	0.363	0.042	0.418	0.161	0.629
Compound_316	C=CC(=O)Nc1ccc(cc1)O	0.492	0.442	0.968	0.632	0.668	0.329	0.075	0.997	0.948	0.434	0.493
Compound_317	CCN(c1ccc(c(c1)C)N=Nc1ccc(c2c1cccc2)N=Nc1ccc(cc1)N(=O)=O)CC	0.905	0.744	0.987	0.67	0.825	0.973	0.691	0.912	0.668	0.995	0.929
Compound_318	COc1c(c2ccccc2)c(=O)c2c3c1ccc1c3c(cc2)oc2c1cccc2	0.686	0.848	0.981	0.784	0.976	0.991	0.802	0.836	0.525	0.199	0.931
Compound_319	CCC(C#N)(CC)O	0.814	0.072	0.08	0.498	0.168	0.041	0.346	0.553	0.556	0.027	0.721
Compound_320	COc1c(c2ccccc2)c(=O)c2c3c1ccc1c3c(cc2)c2c(o1)cccc2	0.686	0.848	0.981	0.784	0.976	0.991	0.802	0.836	0.483	0.199	0.931
Compound_321	C=CC(OCC=C(C)C)(C)C	0.951	0.111	0.3	0.583	0.346	0.083	0.438	0.995	0.81	0.992	0.971
Compound_322	O=CN(CCC#N)CCC#N	0.215	0.143	0.159	0.485	0.071	0.222	0.007	0.947	0.6	0.978	0.903
Compound_323	CC(=C1C=Cc2c1cccc2)C	0.778	0.501	0.916	0.675	0.131	0.012	0.985	0.983	0.949	0.993	0.909
Compound_324	O=C1OCC(=C1)c1ccc2c(c1)c(C)c(o2)C(=O)C	0.431	0.523	0.915	0.664	0.003	0.214	0.771	0.986	0.633	0.466	0.955
Compound_325	COC(=N)CCCCCCC(=N)OC	0.808	0.129	0.291	0.532	0.047	0.036	0.752	0.862	0.529	0.139	0.267
Compound_326	C=CC(=O)Oc1cccc2c1nccc2	0.804	0.685	0.984	0.668	0.333	0.285	0.492	0.987	0.107	0.979	0.75
Compound_327	CCCCCCCC#C	0.995	0.125	0.309	0.5	0.157	0.266	0.996	0.989	0.896	1.0	0.721
Compound_328	CN(c1cccc2c1cccc2S(=O)(=O)F)C	0.891	0.471	0.98	0.623	0.176	0.552	0.957	0.842	0.686	0.988	0.579
Compound_329	COc1ccc2c(c1)ccc(c2)C=O	0.766	0.772	0.838	0.726	0.341	0.947	0.978	0.302	0.628	0.925	0.931
Compound_330	CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC=C1C2CCC2=CC(=O)CCC12C	0.909	1.0	0.623	0.808	0.671	0.888	0.168	0.499	0.062	0.099	0.081
Compound_331	CC(=C)C(=O)OCc1ccco1	0.469	0.204	0.154	0.467	0.03	0.059	0.872	0.984	0.511	0.972	0.887
Compound_332	COC(=O)CCCCCCC1=CCCC1=O	0.979	0.421	0.717	0.642	0.322	0.027	0.979	0.978	0.267	0.992	0.906
Compound_333	COc1ccc(cc1C(=O)O)S(=O)(=O)O	0.161	0.374	0.693	0.3	0.182	0.376	0.037	0.035	0.374	0.393	0.086
Compound_334	Cc1cc(c(c(c1C)Cc1c(C)c(C)cc(c1O)C(C)(C)C)O)C(C)(C)C	0.58	0.518	0.417	0.544	0.827	0.988	0.422	0.931	0.964	0.98	0.818
Compound_335	O=C1c2c(cccc2C(=O)c2c1cccc2N)Nc1cccc2c1C(=O)c1c(C2=O)c(N)ccc1	0.628	0.587	0.929	0.681	0.965	0.814	0.989	0.962	0.828	0.731	1.0
Compound_336	OC(=O)CCCNC(=O)c1cccnc1	0.021	0.233	0.129	0.108	0.014	0.036	0.006	0.001	0.292	0.0	0.025
Compound_337	CCCCCCCCCCCCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.933	0.693	0.832	0.782	0.971	0.977	0.931	0.875	0.695	0.875	0.971
Compound_338	O=C(C(=O)c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.659	0.545	0.674	0.616	0.73	0.952	0.952	0.519	0.333	0.887	0.986
Compound_339	O=C(C(=O)c1ccc(cc1)C)c1ccc(cc1)C	0.49	0.608	0.783	0.535	0.199	0.872	0.921	0.389	0.271	0.615	0.955
Compound_340	CCC(Cc1ccccc1)(CC)O	0.125	0.161	0.214	0.525	0.067	0.075	0.563	0.461	0.469	0.397	0.405
Compound_341	OCC(C(C(C(C(=Cc1ccccc1)O)O)O)O)O	0.824	0.262	0.575	0.52	0.098	0.111	0.251	0.099	0.142	0.147	0.081
Compound_342	[O-]C(=O)[C@@H]1CSC[NH2+]1	0.01	0.329	0.181	0.299	0.159	0.004	0.002	0.322	0.043	0.002	0.377
Compound_343	O=C(OCc1ccccc1)OCc1ccccc1	0.555	0.62	0.765	0.559	0.197	0.758	0.998	0.667	0.77	0.977	0.304
Compound_344	Brc1ccc(c(c1)N(=O)=O)Br	1.002	0.119	0.833	0.672	0.599	0.652	1.0	0.962	0.684	1.0	0.864
Compound_345	Cc1cc(N(=O)=O)c(cc1N)C	0.92	0.144	0.958	0.624	0.05	0.594	0.984	0.979	0.758	0.977	0.762
Compound_346	CCCCCCCCCCCCCCCCCC(=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_347	CCOc1ccc(cc1)N=C=S	0.642	0.34	0.896	0.69	0.535	0.962	0.924	0.577	0.422	0.951	0.889
Compound_348	N#CC(=Cc1ccc(cc1C)N(CCSc1nc2c(s1)cccc2)CC)C#N	0.739	0.646	0.966	0.682	0.652	0.703	0.926	0.985	0.667	0.784	0.791
Compound_349	CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC	0.966	0.108	0.591	0.596	0.09	0.108	0.993	0.27	0.696	0.995	0.825
Compound_350	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)c1ccccc1OC(=O)C)C)CCC[C@@H](CCCC(C)C)C	0.762	0.593	0.44	0.496	0.811	0.872	0.832	0.23	0.469	0.857	0.838
Compound_351	S=C(N(C)C)N=C(N(C)C)N(C)C	0.31	0.147	0.228	0.63	0.112	0.623	0.003	0.801	0.785	0.992	0.472
Compound_352	CC(c1ccccc1)(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C	0.921	0.452	0.383	0.598	0.81	0.997	0.33	0.942	0.885	0.997	0.9
Compound_353	OC(=O)Cc1ccccc1Oc1ccc(cc1Cl)Cl	0.107	0.516	0.296	0.491	0.405	0.494	0.961	0.204	0.504	0.807	0.66
Compound_354	ClCCCNc1cc(=O)n(c(=O)n1C)C	0.066	0.477	0.069	0.391	0.372	0.081	0.001	0.038	0.086	0.002	0.466
Compound_355	N#Cc1cc(Cl)ccc1N(=O)=O	0.982	0.25	0.88	0.723	0.755	0.213	1.0	0.996	0.681	0.999	0.96
Compound_356	N#Cc1ccc(cc1N(=O)=O)Cl	0.979	0.25	0.763	0.704	0.83	0.247	0.999	0.99	0.592	0.999	0.96
Compound_357	Brc1ccc(cc1)S(=O)(=O)C	0.935	0.446	0.619	0.569	0.267	0.393	0.997	0.058	0.378	0.991	0.321
Compound_358	c1cnc(nc1)c1ncccn1	0.419	0.715	0.663	0.48	0.378	0.333	0.04	0.793	0.739	0.282	0.608
Compound_359	ClCCCCCCI	0.987	0.143	0.313	0.647	0.416	0.433	0.996	0.966	0.144	1.0	0.857
Compound_360	O=C(c1cccnc1)Oc1cc(cc(c1)OC(=O)c1cccnc1)OC(=O)c1cccnc1	0.413	0.713	0.82	0.554	0.636	0.557	0.807	0.032	0.362	0.093	0.928
Compound_361	CC(=O)Nc1cc(c(cc1C)C)S(=O)(=O)Cl	0.294	0.434	0.778	0.585	0.328	0.517	0.872	0.93	0.816	0.868	0.468
Compound_362	O=C(c1cccnc1)Oc1ccccc1	0.409	0.761	0.774	0.575	0.142	0.11	0.038	0.024	0.167	0.259	0.705
Compound_363	CCCC=CCC1CCCC1O	0.932	0.319	0.095	0.627	0.316	0.073	0.907	0.818	0.357	0.989	0.341
Compound_364	N#CCc1c(C)cc(cc1C)C	0.768	0.177	0.846	0.581	0.194	0.034	0.964	0.792	0.893	0.494	0.665
Compound_365	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_366	COC(=O)C(c1ccccc1)c1ccccc1	0.374	0.615	0.658	0.492	0.113	0.079	0.995	0.451	0.327	0.65	0.638
Compound_367	c1ccc(cc1)c1c([nH]c2c1cccc2)c1ccccc1	0.926	0.659	0.98	0.638	0.919	0.779	0.996	0.612	0.977	0.916	0.939
Compound_368	COc1ccc2c(c1)cc(cc2)OC	0.907	0.767	0.958	0.742	0.618	0.217	0.986	0.328	0.762	0.962	0.936
Compound_369	Ic1c[nH]nc1	0.809	0.353	0.85	0.47	0.5	0.59	0.007	0.425	0.7	0.572	0.5
Compound_370	O=N(=O)c1cccc2c1CCC2	0.623	0.407	0.754	0.554	0.382	0.486	0.981	0.982	0.664	0.999	0.921
Compound_371	Clc1ccccc1C(=O)c1ccc(cc1)c1ccccc1	0.945	0.476	0.836	0.768	0.856	0.956	0.997	0.257	0.558	0.986	0.98
Compound_372	NNc1ccc(cc1)OC	0.748	0.348	0.883	0.696	0.266	0.767	0.835	0.065	0.755	0.841	0.287
Compound_373	Clc1ccc(c(c1Cl)Cl)S(=O)(=O)Cl	0.926	0.532	0.964	0.698	0.673	0.791	0.977	0.989	0.486	0.998	0.494
Compound_374	CSc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.669	0.667	0.988	0.777	0.922	0.763	0.997	0.587	0.393	0.587	0.971
Compound_375	ClC(=O)OCCOc1ccccc1	0.54	0.112	0.847	0.713	0.553	0.181	0.815	0.652	0.891	0.925	0.489
Compound_376	OCCOc1ccc(cc1)Br	0.667	0.088	0.884	0.618	0.615	0.601	0.954	0.619	0.331	0.596	0.657
Compound_377	O=C1CCCN1CCCCCCN1CCCC1=O	0.597	0.318	0.298	0.489	0.056	0.187	0.082	0.235	0.439	0.697	0.558
Compound_378	Cc1ccnc(c1)c1ccccc1	0.639	0.601	0.896	0.763	0.093	0.355	0.006	0.72	0.751	0.438	0.729
Compound_379	Cc1ccc(o1)CCC=O	0.349	0.13	0.499	0.494	0.042	0.248	0.994	0.956	0.725	0.68	0.792
Compound_380	O=C1C=CC(=O)N1c1cc(N(=O)=O)c(c(c1)N(=O)=O)N(C)C	0.724	0.561	0.491	0.719	0.623	0.268	0.314	0.85	0.726	0.951	0.439
Compound_381	O=C(N(c1c(=O)n(n(c1C)C)c1ccccc1)C)c1cccnc1	0.092	0.647	0.033	0.294	0.06	0.251	0.004	0.007	0.378	0.137	0.111
Compound_382	CCc1ccc(cc1)NC(=O)N	0.786	0.222	0.482	0.475	0.265	0.806	0.972	0.02	0.903	0.048	0.172
Compound_383	O=C(CC(C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1	0.081	0.624	0.134	0.266	0.238	0.301	0.896	0.977	0.406	0.538	0.484
Compound_384	N1CCN(CC1)c1ccccn1	0.007	0.391	0.002	0.216	0.022	0.269	0.001	0.01	0.511	0.026	0.035
Compound_385	ClN1C(=O)c2c(C1=O)cccc2	0.838	0.541	0.873	0.671	0.059	0.331	0.984	0.984	0.793	0.974	0.621
Compound_386	CCCCCCCCCCCCOC	0.965	0.064	0.286	0.598	0.059	0.063	0.996	0.957	0.825	0.997	0.861
Compound_387	CN(CCOC(=O)C1CCC(=O)N1)C	0.013	0.383	0.002	0.114	0.048	0.018	0.002	0.038	0.395	0.021	0.119
Compound_388	O=Cc1ccc(c(c1)Br)OC	0.92	0.216	0.707	0.717	0.674	0.625	0.879	0.056	0.628	0.974	0.836
Compound_389	BrCc1cscc1	0.707	0.447	0.698	0.652	0.366	0.45	0.998	0.38	0.774	0.997	0.823
Compound_390	N#Cc1cnc2c(c1)cccc2	0.832	0.658	0.973	0.642	0.36	0.143	0.046	0.885	0.906	0.987	0.982
Compound_391	O=C(c1cc(oc1C)C)NC1CCCCC1	0.219	0.414	0.358	0.388	0.01	0.359	0.067	0.398	0.498	0.095	0.038
Compound_392	C=CN1C(=O)c2c(C1=O)cccc2	0.546	0.534	0.611	0.608	0.022	0.277	0.106	0.899	0.642	0.921	0.611
Compound_393	OC(=O)c1ccccc1Nc1ccncc1	0.179	0.85	0.324	0.312	0.199	0.207	0.013	0.041	0.693	0.008	0.581
Compound_394	COCC(Cl)Cl	0.918	0.133	0.462	0.586	0.035	0.113	0.99	0.992	0.679	0.984	0.948
Compound_395	ClCCC(C(Cl)Cl)(Cl)Cl	0.942	0.098	0.742	0.607	0.601	0.9	0.994	0.533	0.646	0.996	0.96
Compound_396	CN(c1c(C)cc(c(c1C(C)(C)C)O)C(C)(C)C)C	0.675	0.359	0.51	0.551	0.819	0.62	0.537	0.48	0.904	0.394	0.722
Compound_397	CCCC/C=C(/CCC)\C=O	0.904	0.099	0.773	0.626	0.127	0.13	0.952	0.96	0.885	1.0	0.98
Compound_398	NCCCN1CCNCC1	0.015	0.189	0.002	0.191	0.006	0.006	0.0	0.525	0.18	0.01	0.032
Compound_399	ClC(Oc1ccccc1)(Cl)Cl	0.926	0.164	0.804	0.753	0.187	0.25	0.814	0.74	0.195	0.993	0.882
Compound_400	Cc1ccc(cc1)OP(=O)(Oc1ccc(cc1)C)Oc1ccccc1	0.88	0.641	0.932	0.676	0.907	0.343	0.978	0.662	0.672	0.886	0.698
Compound_401	CC(C(=O)c1ccc(cc1)O)C	0.913	0.139	0.517	0.586	0.682	0.965	0.858	0.189	0.306	0.075	0.082
Compound_402	O=C1c2cc(ccc2c2c1cc(cc2)C(=O)CCCN1CCCCC1)C(=O)CCCN1CCCCC1	0.446	0.643	0.468	0.412	0.004	0.365	0.089	0.527	0.424	0.092	0.386
Compound_403	CCN1CCN(CC1)N	0.065	0.343	0.082	0.128	0.017	0.048	0.006	0.086	0.583	0.127	0.122
Compound_404	N#CCc1ccc(c(c1)Cl)OC(C)C	0.634	0.157	0.827	0.71	0.831	0.573	0.529	0.974	0.755	0.615	0.743
Compound_405	O=C(c1ccc2c(c1)Cc1c2ccc(c1)C(=O)CCCN1CCCCC1)CCCN1CCCCC1	0.342	0.604	0.26	0.286	0.055	0.816	0.089	0.419	0.421	0.293	0.337
Compound_406	CCC(SSC(CC)(C)C)(C)C	0.832	0.058	0.044	0.507	0.132	0.038	0.965	0.662	0.746	1.0	0.688
Compound_407	ClP(=S)(c1ccccc1)Cl	0.856	0.372	0.764	0.69	0.266	0.063	0.999	0.977	0.979	1.0	0.628
Compound_408	O=N(=O)c1cccc(c1)S(=O)(=O)F	0.968	0.362	0.837	0.743	0.144	0.472	0.982	0.938	0.626	0.933	0.613
Compound_409	Clc1ccc(c(c1)S(=O)(=O)Cl)C	0.901	0.522	0.973	0.719	0.634	0.624	0.941	0.891	0.678	0.997	0.465
Compound_410	CCOc1ccc(cc1NC(=O)C(=O)Nc1ccc(cc1CC)C(C)(C)C)C(C)(C)C	0.337	0.633	0.746	0.551	0.712	0.697	0.41	0.509	0.451	0.025	0.586
Compound_411	CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C	0.248	0.633	0.764	0.559	0.659	0.394	0.385	0.717	0.365	0.025	0.586
Compound_412	O=C=NC1CC1c1ccccc1	0.298	0.538	0.688	0.436	0.069	0.312	0.138	0.423	0.405	0.496	0.773
Compound_413	O=C(OCC(N(=O)=O)(N(=O)=O)F)CCCCC(=O)OCC(N(=O)=O)(N(=O)=O)F	0.335	0.19	0.287	0.723	0.253	0.188	0.476	0.984	0.311	0.758	0.574
Compound_414	CCCC(=O)c1ccccc1C	0.775	0.146	0.669	0.493	0.029	0.047	0.621	0.403	0.395	0.932	0.692
Compound_415	OOC(=O)CCC(=O)O	0.372	0.043	0.168	0.196	0.091	0.064	0.302	0.274	0.493	0.086	0.198
Compound_416	CCCCCCCCCCCc1ncc([nH]1)C	0.505	0.546	0.268	0.512	0.391	0.816	0.036	0.619	0.71	0.688	0.302
Compound_417	O=C1CCC2(O1)CCC(=O)O2	0.804	0.33	0.19	0.495	0.071	0.089	0.958	0.981	0.237	0.533	0.925
Compound_418	CN(CCC(=O)c1ccccc1)C	0.365	0.259	0.005	0.043	0.004	0.14	0.009	0.064	0.365	0.003	0.027
Compound_419	CC(=O)Oc1cccc(c1)Br	0.828	0.125	0.712	0.707	0.573	0.152	0.929	0.273	0.58	0.965	0.346
Compound_420	CC(=O)CCc1cccc2c1cccc2	0.823	0.705	0.599	0.602	0.048	0.09	0.672	0.765	0.511	0.953	0.802
Compound_421	COc1cccc(c1)C(=O)CCN(C)C	0.135	0.344	0.005	0.16	0.024	0.264	0.004	0.069	0.107	0.001	0.017
Compound_422	BrC1CCC(CC1)Br	0.956	0.135	0.377	0.605	0.249	0.588	0.996	0.955	0.782	1.0	0.27
Compound_423	CCCCCCCCCCCCCCCCCBr	0.989	0.038	0.309	0.704	0.318	0.098	1.0	0.997	0.94	1.0	0.923
Compound_424	ClC(C1(O)CCCCC1)(Cl)Cl	0.915	0.197	0.057	0.644	0.059	0.349	0.908	0.235	0.291	0.928	0.588
Compound_425	Brc1ccc(cn1)C	0.638	0.177	0.575	0.583	0.348	0.335	0.01	0.685	0.529	0.652	0.106
Compound_426	CCOC(=O)c1cc(Cl)ccc1Cl	0.518	0.149	0.99	0.664	0.662	0.461	0.985	0.064	0.545	0.979	0.461
Compound_427	COC(=O)c1ccc(cc1Cl)Cl	0.862	0.127	0.72	0.652	0.655	0.371	0.984	0.116	0.707	0.967	0.197
Compound_428	Cc1ccccc1OOc1ccccc1C	0.845	0.478	0.822	0.572	0.173	0.286	0.896	0.496	0.693	0.997	0.903
Compound_429	CSCC#N	0.829	0.198	0.32	0.523	0.114	0.055	0.805	0.935	0.772	0.908	0.879
Compound_430	CCOC(=O)C1(Br)CCC1	0.674	0.141	0.42	0.733	0.722	0.607	0.996	0.975	0.291	0.996	0.814
Compound_431	Nc1cc(C)nc(c1)C	0.201	0.239	0.905	0.564	0.198	0.394	0.256	0.864	0.7	0.372	0.046
Compound_432	OCC(=C)CO	0.827	0.245	0.164	0.498	0.13	0.023	0.335	0.934	0.463	0.156	0.908
Compound_433	O=CC1CC(C)C=CC1C	0.897	0.206	0.231	0.596	0.147	0.144	0.974	0.914	0.739	0.996	0.363
Compound_434	CCCCC=CCCCCCCCCO	0.981	0.15	0.123	0.558	0.28	0.077	0.951	0.632	0.174	0.95	0.615
Compound_435	O=CCCC#N	0.899	0.194	0.156	0.464	0.148	0.31	0.988	0.984	0.678	0.716	0.908
Compound_436	CCCCCC1OCCO1	0.866	0.27	0.218	0.578	0.067	0.238	0.997	0.938	0.343	0.999	0.804
Compound_437	CCCCCNCCO	0.007	0.111	0.012	0.346	0.008	0.007	0.0	0.098	0.219	0.789	0.087
Compound_438	CCCCCCNC	0.096	0.063	0.037	0.333	0.01	0.023	0.001	0.093	0.928	0.666	0.247
Compound_439	CNCC#C	0.332	0.101	0.015	0.272	0.017	0.031	0.001	0.015	0.61	0.452	0.52
Compound_440	COc1ccc(cc1)C1=CC(=O)OC1	0.905	0.413	0.845	0.765	0.404	0.69	0.965	0.84	0.888	0.926	0.761
Compound_441	BrCc1cc(C)c(cc1C)CBr	0.718	0.204	0.902	0.682	0.172	0.281	0.968	0.942	0.933	0.986	0.71
Compound_442	BrCc1c(C)c(C)c(c(c1C)C)CBr	0.702	0.195	0.675	0.594	0.171	0.277	0.891	0.898	0.908	0.991	0.648
Compound_443	O=C(c1ccccc1O)CCc1ccccc1	0.726	0.595	0.47	0.643	0.621	0.824	0.969	0.688	0.234	0.461	0.451
Compound_444	c1ccc(cc1)c1nnc(nc1c1ccccc1)c1ccnc(c1)c1nnc(c(n1)c1ccccc1)c1ccccc1	0.354	0.66	0.967	0.81	0.727	0.682	0.894	0.9	0.845	0.081	0.511
Compound_445	CCC(c1ccncc1)CC	0.505	0.344	0.155	0.516	0.014	0.149	0.009	0.095	0.825	0.66	0.185
Compound_446	CCCCCCCCCCCCCCCCCCCCCC(NC(=O)c1cc(Cl)c2c(c1O)cccc2)(CC)CC	0.669	0.833	0.337	0.519	0.352	0.884	0.686	0.92	0.561	0.979	0.725
Compound_447	CCCCCCCCCCCCCCCCCCCCCC(CC)(CC)O	0.917	0.099	0.061	0.568	0.112	0.109	0.968	0.652	0.761	0.98	0.724
Compound_448	ClCS(=O)(=O)Cl	0.841	0.165	0.431	0.639	0.58	0.227	0.948	1.0	0.882	0.984	0.617
Compound_449	OC1CCN(CC1)CCc1ccccc1	0.027	0.188	0.051	0.064	0.006	0.153	0.001	0.008	0.2	0.257	0.01
Compound_450	CCN1CCC(CC1)O	0.125	0.193	0.029	0.117	0.004	0.04	0.004	0.129	0.217	0.258	0.059
Compound_451	NS(=O)(=O)c1ccc2c(c1)CCC2	0.068	0.363	0.005	0.133	0.27	0.449	0.36	0.007	0.227	0.101	0.183
Compound_452	CCCCCC/C(=C/C(=O)O)/C	0.937	0.08	0.154	0.295	0.603	0.081	0.929	0.42	0.916	0.975	0.869
Compound_453	NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.066	0.425	0.039	0.183	0.091	0.129	0.0	0.003	0.184	0.0	0.042
Compound_454	NC(=O)NS(=O)(=O)c1ccccc1	0.105	0.12	0.002	0.062	0.031	0.213	0.056	0.002	0.306	0.0	0.076
Compound_455	C=CCOC(OCC=C)(C)C	0.856	0.095	0.477	0.618	0.603	0.258	0.994	0.988	0.378	0.999	0.894
Compound_456	CCOC(=O)CC(=O)C(F)F	0.711	0.047	0.587	0.672	0.27	0.11	0.991	0.989	0.427	0.848	0.918
Compound_457	COc1ccc2c(c1)oc(=O)cc2CBr	0.152	0.698	0.978	0.742	0.663	0.61	0.554	0.353	0.77	0.826	0.917
Compound_458	O=CCCCCCCCCC/C=C/CC	0.99	0.076	0.181	0.545	0.217	0.22	0.999	0.91	0.715	1.0	0.889
Compound_459	COc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1	0.749	0.599	0.589	0.698	0.956	0.954	0.984	0.329	0.511	0.24	0.435
Compound_460	C=CCCC(C)C	0.912	0.038	0.805	0.651	0.133	0.002	0.976	0.97	0.102	0.988	0.8
Compound_461	C=CCC1CCCC1	0.966	0.241	0.32	0.652	0.404	0.048	0.989	0.903	0.301	0.999	0.878
Compound_462	O=c1nc[nH]c(c1)C	0.212	0.396	0.161	0.388	0.112	0.03	0.348	0.242	0.668	0.032	0.356
Compound_463	N#CCCc1cc(OC)c(cc1Br)OC	0.799	0.204	0.425	0.704	0.682	0.611	0.965	0.667	0.569	0.363	0.767
Compound_464	O=C(NC(C(=O)O)CCCN=C(N)N)CNC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccc(cc1)N=Nc1ccccc1	0.59	0.622	0.044	0.288	0.675	0.917	0.806	0.241	0.367	0.457	0.354
Compound_465	CCOc1cc(Cl)c(cc1N)OCC	0.609	0.376	0.992	0.643	0.568	0.525	0.995	0.568	0.471	0.734	0.732
Compound_466	[O-]C(=O)CC(c1ccc(cc1)Cl)CC(=O)[O-]	0.733	0.136	0.306	0.493	0.347	0.125	0.946	0.067	0.367	0.767	0.515
Compound_467	OCCOC(=O)CCl	0.773	0.102	0.075	0.666	0.153	0.036	0.96	0.726	0.665	0.877	0.846
Compound_468	CCCCCCOc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.761	0.666	0.532	0.706	0.928	0.872	0.257	0.988	0.668	0.987	0.97
Compound_469	O=C1CCSc2c1cccc2	0.6	0.496	0.707	0.555	0.378	0.565	0.537	0.91	0.367	0.878	0.574
Compound_470	Nc1ccnn1C1CCCCC1	0.459	0.37	0.495	0.523	0.159	0.47	0.023	0.09	0.697	0.011	0.065
Compound_471	Nc1ccnn1Cc1ccccc1	0.544	0.514	0.808	0.554	0.078	0.487	0.013	0.021	0.71	0.009	0.146
Compound_472	OCCCCCCCCCCC=C	0.96	0.393	0.125	0.575	0.387	0.122	0.975	0.855	0.051	0.855	0.767
Compound_473	[NH3+]CCC[NH+]1CCCCC1	0.059	0.183	0.247	0.385	0.009	0.027	0.0	0.521	0.401	0.046	0.045
Compound_474	CCCCN(CCCC)CCN	0.044	0.124	0.007	0.144	0.013	0.011	0.0	0.126	0.425	0.889	0.202
Compound_475	COc1cc(N)c(cc1C(=O)O)Br	0.361	0.412	0.265	0.335	0.139	0.628	0.777	0.057	0.424	0.4	0.564
Compound_476	NCCCCN(C)C	0.041	0.137	0.0	0.147	0.007	0.007	0.001	0.127	0.224	0.038	0.101
Compound_477	CCN(c1nc(SNC2CCCCC2)nc(n1)SNC1CCCCC1)CC	0.108	0.321	0.075	0.447	0.208	0.838	0.228	0.756	0.599	0.898	0.298
Compound_478	CCN(c1nc(SNC(C)(C)C)nc(n1)SNC(C)(C)C)CC	0.136	0.391	0.165	0.449	0.044	0.249	0.005	0.31	0.486	0.722	0.451
Compound_479	CCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCC	0.945	0.039	0.203	0.583	0.099	0.064	0.996	0.953	0.107	0.986	0.868
Compound_480	C=CC(=O)OCCc1ccccc1	0.771	0.247	0.866	0.786	0.222	0.487	1.0	0.987	0.998	0.786	0.57
Compound_481	OC(=O)CCN=C(N)N	0.018	0.072	0.093	0.151	0.032	0.006	0.001	0.014	0.121	0.0	0.039
Compound_482	CCCCCCCCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.87	0.368	0.103	0.585	0.371	0.98	0.062	0.97	0.975	0.998	0.908
Compound_483	CCCCCCCCCCCCCCCCCCN(C(=S)SSC(=S)N(C(C)C)CCCCCCCCCCCCCCCCCC)C(C)C	0.658	0.23	0.114	0.59	0.317	0.992	0.984	0.904	0.993	1.0	0.643
Compound_484	CCOc1ccc(cc1OC)C(=O)O	0.185	0.132	0.287	0.313	0.591	0.151	0.584	0.046	0.089	0.555	0.287
Compound_485	COc1cc(ccc1OC)C(=O)Cl	0.583	0.188	0.847	0.732	0.327	0.354	0.654	0.341	0.501	0.884	0.68
Compound_486	COC(=O)C(=C)NC(=O)C	0.183	0.126	0.126	0.329	0.366	0.012	0.541	0.393	0.504	0.729	0.649
Compound_487	COC(=O)C(C(=O)OC)(CC=C)CC=C	0.798	0.011	0.129	0.608	0.475	0.048	0.979	0.999	0.3	0.94	0.885
Compound_488	NC(=O)COc1ccccc1Cl	0.161	0.285	0.711	0.348	0.272	0.219	0.326	0.015	0.435	0.304	0.21
Compound_489	NC(=O)COc1ccc2c(c1)cccc2	0.142	0.541	0.876	0.45	0.127	0.37	0.98	0.077	0.511	0.066	0.272
Compound_490	O=CCCCCCC(=O)OC	0.792	0.013	0.277	0.543	0.044	0.168	0.999	0.937	0.225	0.945	0.82
Compound_491	CCCCCCOCCOP(=O)(OCCOCCCCCC)O	0.923	0.085	0.027	0.439	0.18	0.232	0.987	0.029	0.663	0.841	0.417
Compound_492	CCCC(=O)NN	0.056	0.041	0.62	0.476	0.042	0.079	0.544	0.042	0.548	0.029	0.356
Compound_493	ClC(=O)c1cc(O)c(c(c1)O)O	0.937	0.211	0.734	0.674	0.829	0.368	0.691	0.999	0.763	0.977	0.732
Compound_494	CN(CCCNc1ccccn1)C	0.037	0.33	0.012	0.071	0.029	0.222	0.001	0.089	0.615	0.009	0.025
Compound_495	Oc1cc(cc2c1c(N)ccc2)S(=O)(=O)O	0.751	0.218	0.988	0.588	0.832	0.652	0.768	0.928	0.503	0.135	0.872
Compound_496	CC(n1c(=O)[nH][nH]c1=O)(C)C	0.211	0.23	0.236	0.493	0.008	0.158	0.081	0.017	0.459	0.287	0.429
Compound_497	O=C(C(=C)C)OCCSCCOC(=O)C(=C)C	0.777	0.135	0.162	0.672	0.726	0.122	0.996	0.723	0.689	1.0	0.978
Compound_498	C/C=C/C=C/C(=O)OCCc1ccccc1	0.875	0.21	0.911	0.743	0.245	0.391	0.996	0.978	0.995	0.874	0.402
Compound_499	O=C(C1CCC(=O)N1)OC(C)(C)C	0.011	0.265	0.017	0.314	0.044	0.021	0.007	0.114	0.398	0.009	0.084
Compound_500	N#CNC(=O)CCCCC(=O)NC#N	0.096	0.026	0.104	0.422	0.029	0.035	0.03	0.529	0.382	0.206	0.509
Compound_501	OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1cc(Cl)c(cc1C)Cl	0.514	0.568	0.733	0.548	0.54	0.629	0.314	0.423	0.397	0.026	0.319
Compound_502	CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1cc(Cl)c(cc1C)Cl	0.515	0.594	0.866	0.613	0.608	0.618	0.861	0.817	0.408	0.607	0.353
Compound_503	C=CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1cc(Cl)c(cc1C)Cl	0.576	0.578	0.887	0.638	0.5	0.625	0.608	0.958	0.41	0.318	0.391
Compound_504	CN(CCOCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1cc(Cl)c(cc1C)Cl)C	0.451	0.639	0.08	0.237	0.562	0.616	0.269	0.307	0.399	0.45	0.331
Compound_505	N#CCc1ccc(cc1)N	0.589	0.299	0.818	0.57	0.596	0.499	0.996	0.806	0.948	0.864	0.86
Compound_506	CC(NNC(=O)COc1ccc(cc1)Cl)C	0.132	0.323	0.844	0.474	0.114	0.579	0.006	0.029	0.373	0.101	0.122
Compound_507	OCOCOCc1ccccc1	0.496	0.143	0.29	0.526	0.037	0.463	0.974	0.342	0.606	0.156	0.305
Compound_508	OCOCOCOCc1ccccc1	0.398	0.132	0.308	0.55	0.036	0.457	0.878	0.367	0.606	0.388	0.318
Compound_509	[O-]C(=O)CCC(=O)OCC(C(c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.309	0.375	0.081	0.328	0.843	0.262	0.009	0.037	0.238	0.821	0.087
Compound_510	CC(=O)NCCc1ccc(cc1)S(=O)(=O)Cl	0.073	0.3	0.181	0.288	0.076	0.085	0.025	0.824	0.375	0.073	0.408
Compound_511	O=CCC1CC(C)C(O)C=CC=CCC(OC(=O)CC(C(C1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@H]([C@](C1)(C)O)OC(=O)CC)OC)OC(=O)CC)C	0.053	0.746	0.036	0.013	0.685	0.898	0.002	0.87	0.177	0.252	0.571
Compound_512	N#[N+]c1ccc(cc1C)N=Nc1ccccc1C	0.956	0.763	0.965	0.669	0.331	0.897	0.98	0.517	0.782	0.986	0.914
Compound_513	CCN(c1ccccc1O)CC	0.542	0.495	0.127	0.46	0.269	0.075	0.035	0.258	0.724	0.439	0.352
Compound_514	CCN(c1ccc(cc1)S(=O)(=O)O)CC	0.392	0.456	0.868	0.364	0.5	0.42	0.742	0.482	0.268	0.128	0.282
Compound_515	Brc1cnc(c(c1)Br)N	0.626	0.383	0.828	0.584	0.186	0.398	0.005	0.226	0.72	0.797	0.012
Compound_516	COC(=O)C1=C(O)c2c(S(=O)(=O)N1)cccc2	0.35	0.619	0.062	0.237	0.249	0.582	0.035	0.098	0.154	0.11	0.26
Compound_517	COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C	0.363	0.698	0.219	0.498	0.314	0.478	0.047	0.613	0.305	0.154	0.229
Compound_518	O=C1OCC(C)(C)COC(=O)c2c1cccc2	0.824	0.332	0.903	0.598	0.053	0.382	0.939	0.023	0.622	0.241	0.656
Compound_519	NCCCCNCCN	0.018	0.036	0.017	0.354	0.013	0.008	0.0	0.021	0.274	0.13	0.199
Compound_520	CCOC(=O)N(CC)CC	0.099	0.092	0.356	0.614	0.011	0.044	0.029	0.398	0.116	0.947	0.563
Compound_521	CCOC(=O)Cc1cccc(c1)OC	0.222	0.186	0.792	0.712	0.394	0.026	0.934	0.15	0.146	0.648	0.482
Compound_522	Oc1cc(O)c(c(c1)O)C(=O)c1ccccc1	0.959	0.776	0.909	0.719	0.92	0.982	0.99	0.697	0.821	0.832	0.703
Compound_523	C=CN=C=O	0.583	0.205	0.63	0.525	0.088	0.125	0.305	0.989	0.764	0.97	0.836
Compound_524	COC1(NC(=O)Cc2cccs2)C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C	0.299	0.328	0.015	0.216	0.337	0.123	0.025	0.713	0.137	0.578	0.147
Compound_525	CCCCCCCCCCCCCCCCCC(=O)NCCCN	0.212	0.072	0.005	0.195	0.007	0.152	0.343	0.003	0.388	0.399	0.138
Compound_526	ClCCC(OCC)OCC	0.763	0.084	0.423	0.652	0.116	0.125	1.0	0.988	0.511	0.998	0.974
Compound_527	CCCCCCCCCCCC(=O)OCC12COCN2COC1	0.359	0.378	0.12	0.379	0.057	0.137	0.886	0.83	0.251	0.548	0.843
Compound_528	NC(=O)Oc1ccccc1O	0.576	0.311	0.383	0.346	0.311	0.035	0.121	0.207	0.275	0.012	0.091
Compound_529	Cn1c(cc2c1cccc2)c1ccccc1	0.945	0.644	0.929	0.762	0.709	0.842	0.966	0.952	0.942	0.909	0.634
Compound_530	c1cc(nc(c1)c1ccccc1)c1ccccc1	0.975	0.649	0.992	0.853	0.899	0.958	0.973	0.949	0.94	0.765	0.826
Compound_531	CCCCCCCCCCCCCCSCCCCCCCCCCCCCC	0.866	0.074	0.176	0.615	0.5	0.275	1.0	0.913	0.548	1.0	0.859
Compound_532	CCNC(=O)OC(C)C	0.061	0.088	0.486	0.337	0.021	0.024	0.005	0.475	0.465	0.132	0.297
Compound_533	C(Sc1ccccc1)Sc1ccccc1	0.578	0.551	0.965	0.614	0.643	0.769	0.999	0.736	0.734	0.997	0.855
Compound_534	COc1cc(cc(c1OC)OC)C(=S)N1CCOCC1	0.056	0.608	0.568	0.566	0.018	0.485	0.276	0.007	0.746	0.505	0.22
Compound_535	[O-]C(=O)c1cccnc1Oc1ccccc1	0.6	0.671	0.571	0.468	0.078	0.06	0.071	0.782	0.686	0.076	0.838
Compound_536	CCN(C1=C[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)ccc(c1)N(CC)CC)CC	0.333	0.775	0.303	0.544	0.862	0.661	0.435	0.974	0.613	0.902	0.741
Compound_537	O=C(Nc1ccc(cc1)S(=O)(=O)N)CCC(=O)O	0.059	0.21	0.013	0.15	0.167	0.148	0.007	0.003	0.228	0.0	0.059
Compound_538	CNc1nc(nc(n1)Nc1ccccc1)Nc1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(NC)nc(n1)Nc1ccccc1	0.952	0.526	0.984	0.331	0.808	0.694	0.636	0.14	0.483	0.049	0.334
Compound_539	COCCOCCC#N	0.88	0.178	0.146	0.544	0.203	0.122	0.986	0.805	0.615	0.411	0.826
Compound_540	CC(CC(O)(C)C)OC(C(Cl)(Cl)Cl)O	0.859	0.062	0.061	0.638	0.04	0.163	0.752	0.403	0.314	0.221	0.576
Compound_541	CCCC(c1cc(c(cc1C)O)C(C)(C)C)(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C	0.895	0.617	0.685	0.604	0.983	1.0	0.192	0.984	0.802	0.995	0.809
Compound_542	COC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CCOC(=O)OC	0.893	0.646	0.996	0.759	0.771	0.671	0.762	0.968	0.661	0.56	0.601
Compound_543	O=Nc1ccc(c2c1cccn2)O	0.663	0.792	0.952	0.628	0.588	0.615	0.052	0.939	0.891	0.992	0.934
Compound_544	ClC(=O)c1ccc(c(c1)C)N(=O)=O	0.91	0.195	0.906	0.667	0.209	0.247	1.0	0.994	0.759	0.994	0.883
Compound_545	O=C1C=CC(=C(c2ccc(c(c2)C)O)c2ccc(cc2)O)C=C1	0.952	0.674	0.937	0.793	0.931	1.0	0.167	0.979	0.882	0.982	0.974
Compound_546	Cc1ccc(c(n1)Cl)O	0.62	0.204	0.828	0.589	0.292	0.338	0.825	0.977	0.73	0.918	0.702
Compound_547	OCCCc1c[nH]c2c1cccc2	0.208	0.417	0.935	0.46	0.198	0.634	0.022	0.145	0.095	0.053	0.604
Compound_548	O=C1CC(C)(C)C(=O)C(=C1O)C	0.913	0.439	0.176	0.535	0.051	0.216	0.697	0.817	0.253	0.256	0.594
Compound_549	OC1Cc2c(CC1O)cccc2O	0.438	0.421	0.543	0.601	0.571	0.092	0.846	0.602	0.213	0.944	0.352
Compound_550	N#Cc1ccc(cc1)NC(=O)C	0.773	0.311	0.714	0.578	0.409	0.174	0.928	0.189	0.922	0.914	0.802
Compound_551	ClCCOS(=O)(=O)C	0.821	0.167	0.503	0.597	0.023	0.042	0.997	0.986	0.347	0.93	0.328
Compound_552	CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.954	0.839	0.02	0.39	0.995	0.996	0.018	0.11	0.092	0.988	0.918
Compound_553	CCCNCCCCCCC(C)C	0.283	0.138	0.218	0.407	0.02	0.043	0.001	0.057	0.317	0.927	0.106
Compound_554	CN(CCOC(c1ccccc1)(c1ccccc1)C)C	0.07	0.325	0.016	0.12	0.132	0.302	0.003	0.003	0.346	0.0	0.039
Compound_555	Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CC1CC1	0.248	0.72	0.496	0.35	0.6	0.831	0.004	0.432	0.415	0.088	0.863
Compound_556	COC(=O)C(Cc1ccccc1)NC(=O)CC(C(=O)O)NC(=O)OCc1ccccc1	0.292	0.618	0.018	0.203	0.109	0.184	0.266	0.549	0.405	0.181	0.47
Compound_557	ICOc1ccccc1	0.94	0.175	0.902	0.761	0.1	0.083	0.989	0.774	0.717	0.979	0.794
Compound_558	C=COC(=O)C(C(F)(F)F)(F)F	0.901	0.052	0.665	0.699	0.511	0.069	0.999	0.974	0.304	0.998	0.942
Compound_559	CCCCCCCCc1ccc(cc1)C(=O)O	0.702	0.057	0.083	0.261	0.176	0.254	0.7	0.561	0.268	0.869	0.289
Compound_560	CCC1(CC)C(=O)NC(=O)N(C1=O)c1ccccc1	0.758	0.569	0.174	0.278	0.412	0.233	0.005	0.028	0.338	0.006	0.158
Compound_561	CC(=O)C1=CCC(=CC1)C(=O)C	0.91	0.338	0.584	0.601	0.146	0.038	0.673	0.969	0.881	0.999	0.964
Compound_562	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2)CC	0.456	0.846	0.992	0.687	0.615	0.572	0.126	0.943	0.929	0.637	0.699
Compound_563	CCN(c1ccc(cc1)/C=C/1\SC(=S)NC1=O)CC	0.405	0.564	0.737	0.427	0.112	0.726	0.099	0.847	0.434	0.985	0.329
Compound_564	CC(c1ccc(cc1)I)(C)C	0.923	0.209	0.67	0.658	0.26	0.184	0.924	0.119	0.633	0.993	0.203
Compound_565	NC(=O)Cc1nc2c(o1)ccc(c2)C	0.081	0.516	0.951	0.388	0.449	0.596	0.083	0.362	0.624	0.007	0.42
Compound_566	COc1c(OC)c(OC)cc2c1nc(Cl)nc2N	0.537	0.592	0.964	0.573	0.477	0.603	0.601	0.754	0.945	0.37	0.641
Compound_567	CCN1C(=S)OC(=CC=C2SCCN2C)C1=O	0.259	0.548	0.044	0.314	0.16	0.567	0.647	0.365	0.421	0.961	0.427
Compound_568	CCCCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.978	1.0	0.212	0.807	0.947	0.908	0.037	0.922	0.252	0.999	0.371
Compound_569	O=C1c2ccccc2S(=O)(=O)N1Br	0.474	0.528	0.874	0.656	0.055	0.518	0.965	0.914	0.192	0.687	0.564
Compound_570	COC(=O)c1ccc(cc1)OC(C)C	0.563	0.127	0.897	0.657	0.51	0.422	0.754	0.015	0.876	0.498	0.109
Compound_571	O=C(C(=C)C)OCCn1c(=O)n(CCOC(=O)C(=C)C)c(=O)n(c1=O)CCOC(=O)C(=C)C	0.896	0.436	0.165	0.611	0.318	0.151	0.837	0.926	0.602	0.651	0.594
Compound_572	COc1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.721	0.652	0.917	0.818	0.552	0.726	0.465	0.945	0.335	0.401	0.839
Compound_573	Cc1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.487	0.612	0.895	0.566	0.961	0.647	0.998	0.578	0.802	0.956	0.729
Compound_574	Cc1cccc(c1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.462	0.611	0.91	0.566	0.953	0.645	0.997	0.473	0.876	0.965	0.72
Compound_575	O=C1c2c(Nc3ccccc3)c(O)cc(c2C(=O)c2c1cccc2)Nc1ccccc1	0.805	0.759	0.983	0.668	0.96	0.582	0.988	0.978	0.644	0.864	0.992
Compound_576	ClC(c1nc2c([nH]1)cccc2)(Cl)Cl	0.311	0.621	0.998	0.563	0.547	0.768	0.44	0.801	0.291	0.711	0.779
Compound_577	Clc1ccc2c(c1)[nH]c(n2)C(Cl)(Cl)Cl	0.406	0.595	0.95	0.573	0.635	0.737	0.287	0.783	0.308	0.785	0.512
Compound_578	CCCC(C(=O)OCC)NC(=O)C(NC(=O)C(C(c1ccccc1)N(CCCl)CCCl)N)CCCN=C(NN(=O)=O)N	0.605	0.34	0.018	0.28	0.337	0.571	0.141	0.35	0.4	0.94	0.454
Compound_579	C#CCC1(CCCCC1)OC(=O)N	0.62	0.318	0.008	0.282	0.116	0.512	0.174	0.019	0.25	0.053	0.363
Compound_580	CC(CCCOC(=O)C(C)C)C	0.799	0.015	0.65	0.646	0.074	0.014	0.983	0.498	0.161	0.289	0.721
Compound_581	Nc1cccc(c1)Oc1ccccc1	0.707	0.783	0.955	0.65	0.718	0.606	0.998	0.989	0.587	0.983	0.966
Compound_582	CN(CP(=O)(O)O)C	0.409	0.063	0.0	0.116	0.389	0.086	0.018	0.016	0.441	0.003	0.289
Compound_583	COCC(O)(C)C	0.583	0.026	0.146	0.494	0.074	0.07	0.931	0.244	0.497	0.091	0.589
Compound_584	CCCCOCC(O)(C)C	0.633	0.105	0.074	0.556	0.159	0.182	0.863	0.204	0.604	0.78	0.75
Compound_585	Brc1cccc2c1C(=O)c1cc(Cl)c3c4c1c2cc1c4c2c(c3)c3ccccc3C(=O)c2cc1Cl	0.932	0.673	0.971	0.565	0.651	0.762	0.993	0.584	0.497	0.975	1.002
Compound_586	Nc1ccc(cc1O)S(=O)(=O)N	0.086	0.209	0.007	0.125	0.176	0.558	0.046	0.008	0.174	0.001	0.222
Compound_587	OC(=O)Cc1ccc(cc1)C1CCCCC1	0.066	0.294	0.079	0.278	0.183	0.189	0.563	0.049	0.402	0.693	0.065
Compound_588	Clc1cccc(c1Nc1ccccc1)N(=O)=O	0.972	0.558	0.922	0.648	0.813	0.32	0.986	0.998	0.742	1.0	0.967
Compound_589	O=C(c1ccccc1)OCC1OC(CC1OC(=O)c1ccccc1)n1cc(C)c(=O)[nH]c1=O	0.589	0.513	0.166	0.35	0.118	0.38	0.164	0.022	0.427	0.16	0.859
Compound_590	OCCN(c1ccc(cc1)N=O)CCO	0.567	0.282	0.823	0.473	0.14	0.554	0.374	0.501	0.362	0.033	0.619
Compound_591	O=CCCCCCC(=O)O	0.505	0.036	0.092	0.123	0.052	0.195	0.971	0.106	0.057	0.346	0.105
Compound_592	Oc1ccc(cc1)C(=O)c1cccnc1	0.354	0.757	0.632	0.743	0.381	0.752	0.014	0.037	0.244	0.122	0.781
Compound_593	CCN1C=C[NH+](C1)C	0.06	0.39	0.038	0.147	0.047	0.004	0.0	0.468	0.455	0.412	0.468
Compound_594	CCCCCCC(=O)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	0.955	1.0	0.024	0.866	0.087	0.147	0.208	0.007	0.354	0.228	0.187
Compound_595	FC(=O)C(=O)F	0.902	0.088	0.407	0.612	0.183	0.017	0.705	1.0	0.481	0.96	0.975
Compound_596	Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(N)ccc1	0.685	0.587	0.929	0.681	0.938	0.449	0.989	0.962	0.705	0.731	1.0
Compound_597	Nc1ccc(c(c1)I)C	0.752	0.198	0.828	0.544	0.207	0.349	0.996	0.881	0.557	0.979	0.277
Compound_598	CCOc1ccc(c(c1)NCC)OCC	0.243	0.295	0.977	0.524	0.413	0.128	0.025	0.059	0.298	0.21	0.505
Compound_599	CCOc1ccc(c(c1)N(CC)CC)OCC	0.309	0.595	0.733	0.624	0.468	0.186	0.061	0.746	0.429	0.664	0.531
Compound_600	CC(c1ccc(c(c1)O)C(C)C)C	0.689	0.067	0.809	0.596	0.336	0.193	0.05	0.914	0.511	0.978	0.339
Compound_601	O=N(=O)c1cc(SSc2ccc(c(c2)N(=O)=O)Cl)ccc1Cl	0.927	0.494	0.947	0.638	0.688	0.665	0.994	0.989	0.658	1.0	0.796
Compound_602	S=C=Nc1cc(OC)c(c(c1)OC)OC	0.59	0.405	0.902	0.635	0.478	0.436	0.988	0.081	0.974	0.95	0.703
Compound_603	O=N(=O)c1ccc2c(c1N)cccn2	0.856	0.71	0.969	0.475	0.673	0.212	0.003	0.817	0.853	0.953	0.91
Compound_604	COc1ccc2c(c1)C(C)(C)C(=C)N2C	0.437	0.54	0.114	0.564	0.344	0.469	0.173	0.481	0.82	0.971	0.719
Compound_605	CCn1/c(=C/C(=O)c2ccccc2)/sc2c1c1ccccc1cc2	0.57	0.6	0.929	0.646	0.654	0.734	0.604	0.923	0.804	0.958	0.634
Compound_606	OCc1ccc(cc1)c1ccccc1	0.684	0.559	0.807	0.724	0.192	0.541	0.981	0.917	0.604	0.44	0.818
Compound_607	Cc1cc(O)c(cc1c1cc(O)c(cc1C)O)O	0.885	0.647	0.902	0.652	0.834	0.119	0.98	0.997	0.756	0.966	0.601
Compound_608	OC1CC2CC(C1C)C2(C)C	0.929	0.585	0.037	0.476	0.509	0.602	0.307	0.376	0.298	0.99	0.578
Compound_609	COP(=S)(Oc1ccc(cc1N(=O)=O)C)NC(C)C	0.952	0.615	0.868	0.603	0.905	0.52	0.01	0.609	0.387	0.838	0.692
Compound_610	OCCCCCC(=O)NCCCCCCNC(=O)CCCCCO	0.047	0.035	0.013	0.26	0.012	0.263	0.001	0.032	0.383	0.015	0.131
Compound_611	ONC(=O)OC(C)(C)C	0.465	0.14	0.222	0.357	0.059	0.059	0.013	0.457	0.146	0.04	0.183
Compound_612	O=C(OC(C)(C)C)NOS(=O)(=O)c1c(C)cc(cc1C)C	0.294	0.529	0.609	0.438	0.548	0.349	0.089	0.228	0.402	0.291	0.34
Compound_613	ClC(=O)Oc1ccc(c(c1)C)C	0.831	0.185	0.863	0.752	0.509	0.131	0.681	0.841	0.68	0.954	0.366
Compound_614	ClC(=O)Oc1cc(C)cc(c1)C	0.728	0.127	0.952	0.748	0.191	0.073	0.607	0.832	0.794	0.901	0.191
Compound_615	O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C	0.937	1.0	0.118	0.792	0.952	0.954	0.068	0.869	0.25	0.92	0.065
Compound_616	Nc1cccc2c1c(Cl)ccc2Cl	0.96	0.725	0.991	0.652	0.688	0.553	0.997	0.975	0.871	0.999	0.927
Compound_617	CC(c1ccc2c(c1)C(C)(C)CC2)(C)C	0.442	0.373	0.75	0.585	0.177	0.273	0.208	0.204	0.994	0.98	0.478
Compound_618	Cc1c(C)c(Br)c(c(c1Br)Br)Br	0.928	0.119	0.583	0.602	0.602	0.296	0.987	0.976	0.593	0.998	0.246
Compound_619	COc1cc(C)c(cc1N(=O)=O)N(=O)=O	0.824	0.198	0.798	0.639	0.747	0.765	0.996	0.93	0.718	0.983	0.91
Compound_620	CN1CCC(CC1)OC(=O)C(c1ccccc1)(c1ccccc1)O	0.028	0.549	0.038	0.077	0.068	0.111	0.004	0.002	0.186	0.001	0.046
Compound_621	COc1ccc2c(c1)[nH]cc2CC[NH3+]	0.097	0.451	0.844	0.485	0.484	0.664	0.005	0.209	0.777	0.059	0.608
Compound_622	CCCCCCCCCCCCNP(=O)(N(C)C)N(C)C	0.37	0.131	0.079	0.366	0.18	0.212	0.217	0.423	0.979	0.432	0.301
Compound_623	CC[NH+]1CCC(=O)CC1	0.054	0.21	0.268	0.453	0.001	0.004	0.0	0.19	0.285	0.516	0.156
Compound_624	O=C1CCN(CC1)Cc1ccccc1	0.132	0.227	0.18	0.102	0.002	0.118	0.001	0.028	0.375	0.663	0.052
Compound_625	O=C1OC(=O)C=C1c1ccccc1	0.878	0.373	0.808	0.606	0.075	0.188	0.997	0.989	0.837	0.457	0.657
Compound_626	c1ccc2c(c1)c(Cc1ccccc1)c1c(c2Cc2ccccc2)cccc1	0.92	0.62	0.91	0.572	0.949	0.921	0.996	0.982	0.924	0.999	0.936
Compound_627	CC(=O)Nc1ccc(cc1)OCCOCCOc1ccc(cc1)NC(=O)C	0.102	0.697	0.578	0.544	0.775	0.867	0.373	0.018	0.628	0.84	0.616
Compound_628	NNc1ccc(nn1)C(=O)N	0.301	0.347	0.205	0.308	0.121	0.609	0.025	0.14	0.83	0.028	0.106
Compound_629	Clc1sc(c(c1)C(=O)C)Cl	0.779	0.467	0.846	0.571	0.242	0.564	0.993	0.777	0.846	0.995	0.72
Compound_630	CCOC(CN1CCCCC1)OCC	0.147	0.206	0.091	0.156	0.02	0.055	0.025	0.341	0.158	0.445	0.054
Compound_631	OCC1=CCN(CC1)C	0.188	0.309	0.038	0.119	0.041	0.073	0.001	0.087	0.235	0.006	0.024
Compound_632	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O	0.066	0.683	0.02	0.073	0.072	0.13	0.013	0.027	0.282	0.007	0.151
Compound_633	O=C(N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccccc1)OCc1ccccc1	0.313	0.582	0.058	0.172	0.084	0.379	0.077	0.443	0.402	0.162	0.357
Compound_634	CCOc1cc(N=Nc2ccc(cc2N(=O)=O)N(=O)=O)c(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C	0.738	0.732	0.643	0.55	0.722	0.559	0.149	0.287	0.569	0.818	0.529
Compound_635	NNC(=O)c1ccc(cc1)C	0.518	0.229	0.954	0.356	0.038	0.744	0.887	0.063	0.52	0.081	0.099
Compound_636	Cc1ccc(cc1)C(=O)c1ccccc1N	0.648	0.683	0.894	0.629	0.265	0.696	0.995	0.709	0.59	0.884	0.936
Compound_637	O=Cc1ccc(cc1)OC(=O)C(=C)C	0.855	0.391	0.214	0.654	0.34	0.462	0.646	0.908	0.879	0.972	0.525
Compound_638	SCCC(=O)OCCn1c(=O)n(CCOC(=O)CCS)c(=O)n(c1=O)CCOC(=O)CCS	0.545	0.251	0.07	0.578	0.329	0.417	0.738	0.478	0.439	0.067	0.65
Compound_639	COc1cc2c(cc1O)CC[n+]1c2cc2ccc(c(c2c1)OC)OC	0.109	0.691	0.803	0.751	0.294	0.8	0.018	0.997	0.451	0.057	0.66
Compound_640	COCCCCl	0.867	0.105	0.316	0.663	0.142	0.085	0.999	0.988	0.103	0.837	0.917
Compound_641	Clc1ccc2c(c1)sc(n2)Cl	0.954	0.641	0.972	0.532	0.663	0.701	0.996	0.499	0.986	0.985	0.329
Compound_642	Clc1nc2c(s1)cccc2Cl	0.954	0.641	0.989	0.581	0.652	0.673	0.997	0.969	0.978	0.985	0.329
Compound_643	Brc1sc2c(n1)c(Cl)ccc2	0.882	0.648	0.989	0.581	0.68	0.669	0.998	0.969	0.991	0.989	0.474
Compound_644	NC(=O)NCc1cccnc1	0.071	0.137	0.115	0.211	0.008	0.098	0.0	0.002	0.607	0.002	0.033
Compound_645	OCCCCOC(=O)COc1ccc(cc1Cl)Cl	0.305	0.153	0.784	0.745	0.138	0.128	0.517	0.59	0.43	0.976	0.163
Compound_646	CCOC(=O)CC(=O)Cl	0.754	0.049	0.302	0.673	0.143	0.139	1.0	0.592	0.45	0.898	0.964
Compound_647	BrCCC(OC)OC	0.794	0.025	0.27	0.592	0.12	0.063	0.998	0.989	0.545	0.626	0.929
Compound_648	COc1ccc(cc1)C1(CCCCC1)C#N	0.94	0.399	0.603	0.697	0.747	0.834	0.327	0.458	0.54	0.485	0.866
Compound_649	N#CCc1ccccc1NC(=O)C	0.37	0.327	0.766	0.465	0.258	0.078	0.826	0.711	0.832	0.244	0.668
Compound_650	N#CCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.54	0.24	0.375	0.632	0.638	0.836	0.089	0.959	0.711	0.044	0.713
Compound_651	O=C(c1cc(Cl)c2c(c1O)cccc2)Oc1ccccc1	0.735	0.584	0.492	0.752	0.914	0.793	0.937	0.479	0.701	0.955	0.963
Compound_652	N#CCN(c1ccccc1)Cc1ccccc1	0.605	0.673	0.593	0.518	0.385	0.557	0.661	0.944	0.462	0.85	0.968
Compound_653	CN1CCC(CC1)(C#N)c1ccccc1	0.282	0.426	0.037	0.155	0.153	0.096	-0.0	0.024	0.598	0.001	0.404
Compound_654	O=CC12CCC(c3c1cccc3)c1c2cccc1	0.39	0.644	0.557	0.489	0.599	0.757	0.995	0.106	0.258	0.995	0.994
Compound_655	CCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.612	0.321	0.365	0.705	0.54	0.934	0.108	0.942	0.365	0.887	0.662
Compound_656	O=C1C=CC(=O)C=C1c1ccccc1	0.693	0.488	0.347	0.535	0.094	0.729	0.651	0.762	0.948	0.943	0.975
Compound_657	N#CC(C#N)(C#N)N	0.456	0.146	0.056	0.421	0.143	0.038	0.13	0.237	0.691	0.954	0.706
Compound_658	BrC(c1cccc(c1)C(Br)Br)Br	0.789	0.162	0.925	0.674	0.165	0.558	0.992	0.973	0.906	0.999	0.535
Compound_659	CC(=C)C(=O)Nc1ccc2c(c1)nn(n2)c1ccccc1O	0.405	0.778	0.805	0.556	0.445	0.774	0.154	0.931	0.677	0.845	0.52
Compound_660	C=Cc1c(Br)cc(cc1Br)Br	0.966	0.247	0.593	0.66	0.259	0.646	0.999	0.983	0.533	0.999	0.481
Compound_661	COCCOC(=O)CCNc1cc(ccc1OC)NC(=O)C	0.286	0.491	0.895	0.559	0.135	0.132	0.007	0.021	0.486	0.01	0.121
Compound_662	CCCCCCCCCCCCCCCCNCCC#N	0.361	0.123	0.024	0.406	0.148	0.223	0.261	0.347	0.753	0.947	0.41
Compound_663	CCCCCCCNC	0.143	0.063	0.037	0.333	0.02	0.043	0.002	0.093	0.941	0.666	0.247
Compound_664	CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCC	0.86	0.003	0.251	0.736	0.155	0.123	0.999	0.649	0.582	0.998	0.912
Compound_665	CCCCCCOC(=O)CCCC(=O)OCCCCCC	0.687	0.003	0.251	0.736	0.121	0.129	0.989	0.649	0.646	0.998	0.912
Compound_666	Cc1ccc(cn1)C(=O)C	0.254	0.202	0.693	0.54	0.019	0.137	0.002	0.446	0.155	0.073	0.426
Compound_667	OC(=O)Cc1csc(=S)[nH]1	0.233	0.365	0.006	0.168	0.218	0.102	0.921	0.02	0.173	0.062	0.767
Compound_668	OCCOCCOCCOCCOc1ccccc1	0.207	0.18	0.428	0.58	0.406	0.166	0.427	0.264	0.352	0.719	0.274
Compound_669	NCCNCCNC(=O)O	0.019	0.068	0.002	0.135	0.027	0.012	0.0	0.009	0.046	0.004	0.108
Compound_670	OCC1CCCC1	0.767	0.136	0.072	0.521	0.037	0.092	0.81	0.117	0.19	0.361	0.552
Compound_671	Brc1ccc(c(c1)N)Br	0.951	0.241	0.943	0.573	0.567	0.652	0.994	0.868	0.821	0.993	0.251
Compound_672	CCC(C(=O)[O-])(CC)O	0.478	0.032	0.045	0.292	0.034	0.009	0.769	0.287	0.154	0.101	0.647
Compound_673	C=CCC1(O)CCCC1	0.904	0.293	0.086	0.594	0.366	0.085	0.879	0.963	0.111	0.896	0.627
Compound_674	COc1ccc(c(c1)Cl)Cl	0.887	0.172	0.943	0.697	0.673	0.69	0.777	0.465	0.745	0.99	0.752
Compound_675	CCCCOc1ccc(cc1)C=Nc1ccc(cc1)C#N	0.563	0.775	0.532	0.705	0.928	0.872	0.257	0.954	0.626	0.747	0.942
Compound_676	Nc1nc([nH]n1)C(=O)O	0.22	0.344	0.573	0.336	0.293	0.349	0.002	0.494	0.645	0.006	0.623
Compound_677	COC(=O)c1nc(n[nH]1)N	0.295	0.281	0.829	0.428	0.188	0.371	0.004	0.113	0.878	0.05	0.681
Compound_678	O=C(c1ccccc1O)Nc1ncn[nH]1	0.471	0.482	0.889	0.571	0.193	0.64	0.035	0.371	0.411	0.043	0.542
Compound_679	[NH3+]CCSCc1ccco1	0.126	0.246	0.165	0.362	0.048	0.564	0.03	0.125	0.346	0.442	0.487
Compound_680	CCCCN(CCCCl)CCCC	0.411	0.267	0.049	0.181	0.17	0.201	0.142	0.944	0.122	0.983	0.887
Compound_681	N#[N+]c1ccc(c(c1)C)N1CCCC1	0.565	0.425	0.076	0.596	0.061	0.366	0.694	0.657	0.744	0.065	0.25
Compound_682	C=C1N(C)c2c(C1(C)C)cc(cc2)N(=O)=O	0.704	0.56	0.152	0.642	0.126	0.689	0.951	0.943	0.816	0.648	0.875
Compound_683	Oc1cccc(c1)OCCOc1ccccc1	0.553	0.567	0.826	0.709	0.94	0.454	0.995	0.311	0.267	0.256	0.737
Compound_684	CC(=O)c1cc(C)c(cc1O)C	0.77	0.202	0.876	0.625	0.293	0.901	0.476	0.671	0.71	0.817	0.326
Compound_685	ClCC(=O)Nc1c(Cl)cccc1Cl	0.93	0.404	0.822	0.648	0.728	0.356	0.997	0.996	0.495	0.924	0.742
Compound_686	OCCOC(=O)c1ccc(cc1)C(=O)OC	0.373	0.157	0.533	0.504	0.063	0.239	0.504	0.066	0.48	0.135	0.186
Compound_687	N#N=C1C=C(c2c(C1=O)cccc2)S(=O)(=O)Cl	0.747	0.658	0.93	0.707	0.056	0.609	0.905	0.966	0.641	0.702	0.584
Compound_688	OP(=O)(CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O	0.156	0.122	0.003	0.073	0.551	0.33	0.005	0.046	0.452	0.061	0.314
Compound_689	SCc1ccc(c(c1)Cl)Cl	0.77	0.141	0.986	0.645	0.261	0.323	0.998	0.917	0.693	0.992	0.531
Compound_690	CCOC(=O)Oc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.75	0.765	0.997	0.782	0.98	0.869	0.992	0.804	0.451	0.314	0.385
Compound_691	CCOc1ccc(cc1)NC(=O)N(C)C	0.664	0.475	0.817	0.604	0.588	0.409	0.047	0.146	0.359	0.01	0.159
Compound_692	CC(c1[nH]c2c(c1C(=O)c1cccnc1)cccc2)C	0.371	0.656	0.721	0.541	0.27	0.646	0.276	0.59	0.081	0.037	0.936
Compound_693	OC(=O)c1cnc(=O)[nH]c1N	0.093	0.387	0.068	0.325	0.099	0.014	0.001	0.07	0.348	0.001	0.382
Compound_694	COc1c(O)ccc(c1Br)C=O	0.865	0.138	0.281	0.737	0.645	0.625	0.62	0.035	0.511	0.928	0.814
Compound_695	CCCCCCCCCCCC(=O)OCCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_696	Cc1ccc2c(c1)[nH]c1c2cccc1	0.656	0.656	0.987	0.508	0.748	0.711	0.995	0.888	0.781	0.965	0.913
Compound_697	C1CCc2c(C1)cncc2	0.205	0.343	0.407	0.523	0.04	0.404	0.003	0.046	0.826	0.984	0.619
Compound_698	OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.455	0.475	0.784	0.62	0.673	0.667	0.304	0.064	0.382	0.042	0.347
Compound_699	Cc1cc2CSCSCc2cc1C	0.398	0.313	0.848	0.555	0.515	0.362	0.995	0.286	0.9	0.999	0.646
Compound_700	COc1cc([N+]#N)ccc1N1CCCC1	0.555	0.478	0.222	0.476	0.131	0.183	0.042	0.311	0.738	0.166	0.291
Compound_701	CC(=O)Oc1c(C)cc(c(c1C)C)O	0.397	0.14	0.801	0.63	0.587	0.074	0.641	0.878	0.874	0.442	0.176
Compound_702	N#Cc1ccc(cc1)Nc1ccc(cc1)C#N	0.957	0.729	0.774	0.61	0.866	0.461	0.999	0.796	0.949	0.998	0.988
Compound_703	ClCCOc1ccc(cc1)NC(=O)C	0.302	0.393	0.669	0.674	0.595	0.417	0.652	0.328	0.785	0.479	0.603
Compound_704	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_705	OCC(C(c1ccc(cc1)SC)O)N	0.039	0.318	0.077	0.299	0.126	0.136	0.001	0.025	0.108	0.002	0.066
Compound_706	CCCCc1ccc(c(c1)N(=O)=O)NC(=O)C	0.815	0.356	0.497	0.433	0.569	0.1	0.779	0.833	0.868	0.932	0.329
Compound_707	CCCCc1ccc(c(c1)N(=O)=O)N	0.902	0.244	0.659	0.558	0.616	0.044	0.992	0.969	0.828	0.992	0.808
Compound_708	CCCCc1ccc(c(c1)N)N	0.759	0.41	0.691	0.533	0.245	0.048	0.97	0.753	0.966	0.908	0.617
Compound_709	Nc1onc(n1)c1ccccc1	0.275	0.475	0.958	0.821	0.272	0.837	0.407	0.611	0.959	0.132	0.215
Compound_710	CC(=C)C(=O)Nc1ccc(c(c1)O)NS(=O)(=O)C	0.682	0.6	0.439	0.528	0.219	0.318	0.241	0.641	0.412	0.553	0.592
Compound_711	OCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1	0.33	0.495	0.749	0.756	0.691	0.243	0.233	0.809	0.511	0.007	0.9
Compound_712	NC(=O)c1cc2ccccc2cc1O	0.637	0.777	0.562	0.473	0.347	0.986	0.963	0.199	0.705	0.296	0.77
Compound_713	CCNc1ccc(cc1)N(=O)=O	0.846	0.192	0.937	0.481	0.081	0.608	0.012	0.69	0.154	0.685	0.754
Compound_714	O=Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1	0.391	0.495	0.357	0.768	0.629	0.258	0.927	0.306	0.865	0.056	0.876
Compound_715	CCCCCCCCCCCCCOC(=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_716	C=CCC(C(=O)OC)(C(=O)C)CC=C	0.748	0.02	0.251	0.629	0.51	0.062	0.925	0.993	0.347	0.951	0.889
Compound_717	BrC(/C(=C(/C(Br)Br)\Br)/Br)Br	0.93	0.289	0.733	0.566	0.175	0.386	0.996	0.984	0.924	1.0	0.953
Compound_718	CCCCCCCCCCOC(=O)c1ccccc1	0.851	0.075	0.542	0.639	0.131	0.279	0.997	0.364	0.912	0.995	0.729
Compound_719	Oc1ccc(c(c1)O)C(=O)Cc1ccccc1	0.605	0.679	0.767	0.657	0.934	0.987	0.995	0.434	0.28	0.56	0.404
Compound_720	OCCCCCCCCCCC(=O)[O-]	0.849	0.145	0.043	0.321	0.1	0.05	0.856	0.108	0.015	0.177	0.396
Compound_721	O=C(Cc1ccccc1)OCc1ccco1	0.139	0.379	0.348	0.464	0.036	0.135	0.993	0.849	0.364	0.719	0.774
Compound_722	BrC(c1cc(Br)c(cc1Br)C(Br)Br)Br	0.894	0.08	0.687	0.66	0.522	0.65	0.999	0.459	0.808	1.0	0.442
Compound_723	COc1ccccc1C(C)(C)C	0.597	0.083	0.795	0.594	0.107	0.284	0.347	0.166	0.861	0.99	0.596
Compound_724	O=C1c2ccccc2C(=O)C1N(=O)=O	0.56	0.389	0.749	0.515	0.224	0.696	0.143	0.839	0.759	0.985	0.907
Compound_725	CCC(CBr)(Br)Br	0.893	0.156	0.502	0.649	0.165	0.039	0.997	0.905	0.754	1.0	0.924
Compound_726	CCCCOC(=O)C(F)(F)F	0.859	0.008	0.508	0.776	0.231	0.031	0.995	0.965	0.465	0.813	0.912
Compound_727	NCCCC(c1ccccc1)c1ccccc1	0.103	0.376	0.088	0.33	0.082	0.578	0.091	0.004	0.3	0.046	0.052
Compound_728	Nc1ccc2c(c1)C(=O)NC2=O	0.653	0.446	0.419	0.327	0.109	0.392	0.847	0.006	0.816	0.214	0.853
Compound_729	CCN(c1cccc(c1)C)CCCS(=O)(=O)O	0.175	0.425	0.162	0.369	0.131	0.381	0.66	0.716	0.373	0.155	0.409
Compound_730	Cc1ccnc(c1)Cl	0.392	0.187	0.805	0.595	0.025	0.09	0.085	0.576	0.802	0.73	0.045
Compound_731	CCc1cc(Cl)ccn1	0.177	0.257	0.564	0.5	0.103	0.262	0.236	0.795	0.738	0.253	0.085
Compound_732	c1ccc(cc1)C(c1ccccn1)c1ccccc1	0.107	0.612	0.495	0.542	0.424	0.906	0.385	0.702	0.833	0.946	0.839
Compound_733	c1ccc(cc1)C(c1cccnc1)c1ccccc1	0.263	0.648	0.527	0.529	0.308	0.839	0.428	0.021	0.626	0.95	0.74
Compound_734	c1ccc(cc1)C(c1ccncc1)c1ccccc1	0.386	0.648	0.607	0.57	0.308	0.839	0.428	0.017	0.833	0.95	0.74
Compound_735	CCN(c1cccc(c1)C)CCN(C)C	0.201	0.525	0.074	0.124	0.043	0.092	0.136	0.06	0.652	0.066	0.205
Compound_736	CN1CCC(=Nc2ccccc2)CC1	0.511	0.475	0.1	0.156	0.134	0.216	0.066	0.05	0.66	0.013	0.035
Compound_737	Clc1ccc(cc1)NC(=O)c1cc(Br)ccc1O	0.951	0.729	0.998	0.88	0.62	0.671	0.959	0.974	0.43	0.992	0.971
Compound_738	Clc1ccc2c(c1)N(C(=O)Cl)c1c(S2)cccc1	0.568	0.461	0.785	0.704	0.81	0.67	0.976	0.964	0.84	0.975	0.737
Compound_739	CC(CC1(C)CC(C)(C)OOC(C1)(C)C)C	0.974	0.19	0.265	0.423	0.549	0.081	0.981	0.287	0.423	0.954	0.753
Compound_740	C=CS(=O)(=O)C	0.86	0.12	0.542	0.642	0.099	0.04	0.981	0.999	0.563	1.0	0.553
Compound_741	S=C=NCc1cccnc1	0.289	0.301	0.514	0.517	0.006	0.263	0.071	0.01	0.625	0.659	0.765
Compound_742	O=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O	0.818	0.448	0.98	0.514	0.633	0.656	0.901	0.918	0.526	0.623	0.547
Compound_743	c1ccc(nc1)c1nc(nc(n1)c1ccccn1)c1ccccn1	0.276	0.715	0.656	0.539	0.849	0.652	0.845	0.854	0.899	0.282	0.608
Compound_744	CC(Oc1ccc(cc1)C(=O)Cl)C	0.692	0.164	0.849	0.761	0.464	0.374	0.522	0.73	0.849	0.928	0.476
Compound_745	CCCCCOc1ccc(cc1)C(=O)Cl	0.789	0.213	0.66	0.757	0.5	0.385	0.593	0.95	0.723	0.985	0.928
Compound_746	O=C(CC(O)(C)C)CC(O)(C)C	0.699	0.02	0.124	0.475	0.169	0.019	0.829	0.132	0.282	0.234	0.315
Compound_747	CC(=C)C(=O)OCCCc1ccccc1	0.859	0.325	0.215	0.706	0.241	0.284	0.997	0.926	0.897	0.933	0.748
Compound_748	CCCCCCCCCCCCCCCCCCNC(=O)N(CCO)CCO	0.062	0.12	0.033	0.288	0.058	0.314	0.058	0.046	0.529	0.04	0.118
Compound_749	C=CC(=O)OCCCCCOC(=O)C=C	0.979	0.151	0.239	0.768	0.891	0.656	0.998	0.999	0.937	1.0	0.968
Compound_750	FS(=O)(=O)c1ccccc1	0.915	0.389	0.749	0.694	0.045	0.126	0.992	0.85	0.767	0.994	0.514
Compound_751	Clc1ccc(cc1N)S(=O)(=O)F	0.705	0.354	0.847	0.573	0.415	0.598	0.767	0.614	0.588	0.96	0.541
Compound_752	BrCc1ccc(cc1)Oc1ccccc1	0.839	0.749	0.862	0.746	0.614	0.932	0.993	0.909	0.723	0.991	0.985
Compound_753	COc1ccc2c3c1O[C@@H]1[C@@]43CCN(=O)([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.668	0.649	0.044	0.605	0.253	0.316	0.007	0.695	0.058	0.081	0.385
Compound_754	COc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC	0.295	0.691	0.944	0.669	0.853	0.767	0.999	0.024	0.48	0.079	0.917
Compound_755	COc1cc(OC)c(cc1C(=O)c1ccccc1)OC	0.603	0.674	0.78	0.619	0.829	0.825	0.928	0.029	0.754	0.229	0.887
Compound_756	OCCNS(=O)(=O)c1cc(cc(c1C)C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.485	0.477	0.819	0.213	0.705	0.659	0.579	0.697	0.288	0.001	0.52
Compound_757	O=C1C=CC(=O)N1c1ccc(cc1)S(=O)(=O)Cl	0.717	0.577	0.692	0.695	0.224	0.291	0.479	0.892	0.511	0.945	0.491
Compound_758	C=CC(=O)OCc1c(Cl)c(COC(=O)C=C)c(c(c1Cl)Cl)Cl	0.89	0.297	0.728	0.671	0.896	0.769	0.876	0.997	0.802	1.0	0.577
Compound_759	CCCCCCCCCCCCCCCC(=O)OCCS(=O)(=O)[O-]	0.528	0.01	0.23	0.523	0.058	0.179	0.961	0.854	0.348	0.987	0.315
Compound_760	Clc1ccc(c(c1)C(=O)c1ccccc1)n1cnnc1C	0.479	0.619	0.653	0.71	0.43	0.802	0.992	0.44	0.765	0.041	0.603
Compound_761	CCOc1ccccc1NC(=O)c1cc2oc3c(c2cc1O)cccc3	0.367	0.79	0.978	0.811	0.799	0.785	0.987	0.925	0.386	0.856	0.906
Compound_762	Clc1nc(nc2c1nc(nc2Cl)N1CCCCC1)N1CCCCC1	0.216	0.693	0.031	0.414	0.899	0.653	0.199	0.771	0.871	0.565	0.286
Compound_763	COC(=O)c1ccc(cc1C(=O)O)C(=O)c1ccc(c(c1)C(=O)O)C(=O)OC	0.677	0.543	0.476	0.429	0.029	0.146	0.986	0.066	0.66	0.063	0.795
Compound_764	ICC(=O)NCCNc1cccc2c1cccc2S(=O)(=O)O	0.15	0.451	0.763	0.356	0.47	0.602	0.495	0.367	0.366	0.099	0.552
Compound_765	ICC(=O)NCCNc1cccc2c1c(ccc2)S(=O)(=O)O	0.215	0.451	0.763	0.374	0.394	0.621	0.495	0.376	0.366	0.099	0.552
Compound_766	CC(CC(NSc1nc2c(s1)cccc2)(C)C)(C)C	0.761	0.518	0.833	0.554	0.546	0.704	0.482	0.964	0.595	0.857	0.354
Compound_767	CCOC(=O)NCNC(=O)OCC	0.219	0.078	0.721	0.366	0.041	0.03	0.004	0.082	0.293	0.174	0.402
Compound_768	O=N(=O)c1cccc(c1N)N	0.949	0.18	0.949	0.556	0.422	0.058	0.935	0.997	0.789	0.98	0.92
Compound_769	CCc1ccc(cc1N)S(=O)(=O)O	0.337	0.213	0.776	0.239	0.707	0.517	0.894	0.009	0.308	0.01	0.161
Compound_770	CC(=CCCC1(C)OCCO1)C	0.852	0.383	0.404	0.581	0.249	0.147	0.963	0.952	0.402	0.997	0.906
Compound_771	SC(c1ccccc1)(c1ccccc1)c1ccccc1	0.854	0.661	0.12	0.527	0.762	0.937	0.999	0.282	0.677	0.999	0.837
Compound_772	NC(=S)Nc1ccc(cc1)N(=O)=O	0.914	0.146	0.775	0.483	0.062	0.848	0.916	0.968	0.299	0.942	0.632
Compound_773	NC(=S)Nc1ccc(cc1)Cl	0.883	0.261	0.335	0.447	0.214	0.741	0.977	0.532	0.903	0.92	0.316
Compound_774	CCCCCC(=O)CP(=O)(OC)OC	0.897	0.108	0.221	0.617	0.435	0.446	0.996	0.908	0.452	0.775	0.728
Compound_775	CC(OC(=O)C(=O)CC(=O)C)C	0.6	0.024	0.133	0.49	0.031	0.126	0.995	0.174	0.472	0.147	0.661
Compound_776	Clc1cc(Cl)c(cc1N(=O)=O)N(=O)=O	0.993	0.37	0.907	0.698	0.285	0.197	0.998	0.996	0.766	0.999	0.918
Compound_777	CN(CCOCOCCN(C)C)C	0.075	0.134	0.007	0.119	0.036	0.011	0.012	0.154	0.31	0.052	0.432
Compound_778	CCCCCCCCCCCCNCCNCCN	0.096	0.042	0.019	0.436	0.033	0.215	0.061	0.086	0.316	0.882	0.156
Compound_779	CCCCCCCCCCCCNCCNCCNCc1cc(cc(c1O)CNCCNCCNCCCCCCCCCCCC)C(=O)O	0.147	0.357	0.006	0.21	0.082	0.748	0.022	0.022	0.535	0.012	0.025
Compound_780	CCN1C(=O)CN(C1=S)c1ccccc1	0.41	0.45	0.267	0.406	0.115	0.569	0.111	0.013	0.403	0.938	0.232
Compound_781	CN(CC/C=C/1\c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.111	0.536	0.003	0.329	0.725	0.383	0.527	0.126	0.231	0.002	0.859
Compound_782	CN(CCCC1c2ccccc2Sc2c1cccc2)C	0.049	0.583	0.003	0.084	0.493	0.404	0.079	0.01	0.226	0.001	0.246
Compound_783	CCOC(=O)CC(=O)C(Cl)(Cl)Cl	0.85	0.047	0.587	0.72	0.322	0.69	0.999	0.977	0.321	0.864	0.97
Compound_784	CCOC(=O)c1[nH]c2c(c1)cc(cc2)OCc1ccccc1	0.469	0.631	0.99	0.652	0.857	0.682	0.993	0.137	0.535	0.431	0.908
Compound_785	CCOC(=O)C(=CNc1cccc(c1)C(F)(F)F)C(=O)OCC	0.75	0.616	0.861	0.582	0.565	0.54	0.684	0.857	0.375	0.423	0.919
Compound_786	Clc1ccc(cc1)C(c1ccccc1)OCCN1CCCCC1	0.053	0.325	0.13	0.038	0.369	0.623	0.002	0.076	0.254	0.968	0.244
Compound_787	O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.979	1.0	0.054	0.796	0.944	0.898	0.037	0.979	0.06	0.996	0.168
Compound_788	NC(=O)OCC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)Cc1cccs1	0.184	0.208	0.008	0.12	0.364	0.136	0.009	0.33	0.116	0.673	0.254
Compound_789	O=C(c1ccccc1C(=O)O)OOC(=O)c1ccccc1C(=O)O	0.744	0.444	0.251	0.401	0.308	0.335	0.996	0.033	0.603	0.552	0.905
Compound_790	c1ccc(cc1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1ccccc1	0.953	0.755	0.932	0.602	0.994	0.854	0.999	0.798	0.713	0.841	0.892
Compound_791	O=N(=O)c1cc2[nH]c(=O)[nH]c2cc1N(=O)=O	0.766	0.432	0.462	0.45	0.365	0.291	0.007	0.906	0.613	0.467	0.603
Compound_792	CCN(c1ccc2c(c1)Oc1c(N2C(=O)c2ccccc2)ccc(c1)N(CC)CC)CC	0.516	0.763	0.795	0.546	0.646	0.321	0.167	0.935	0.601	0.94	0.485
Compound_793	C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl	0.302	0.462	0.052	0.301	0.414	0.684	0.016	0.07	0.392	0.533	0.309
Compound_794	ClC(=O)CC(c1ccccc1)c1ccccc1	0.859	0.47	0.425	0.636	0.294	0.147	0.994	0.977	0.511	0.99	0.986
Compound_795	O=C1OC(C)(C)OC(=O)C1C	0.742	0.249	0.175	0.525	0.067	0.038	0.685	0.888	0.606	0.236	0.32
Compound_796	CNCCc1ccc(cc1)O	0.043	0.237	0.042	0.245	0.046	0.318	0.0	0.029	0.504	0.001	0.011
Compound_797	CC(=C)c1ccc2c(c1)cccc2	0.984	0.606	0.851	0.63	0.109	0.095	0.968	0.981	0.972	1.0	0.963
Compound_798	N#CC(=C1CCCCC1)C(=O)O	0.877	0.394	0.158	0.26	0.75	0.119	0.968	0.838	0.575	0.465	0.826
Compound_799	CCCCCCSc1ncnc2c1[nH]cn2	0.505	0.475	0.637	0.402	0.46	0.708	0.002	0.679	0.494	0.888	0.5
Compound_800	OC(=O)C(CN1CCCN(C1=O)CC(C(=O)O)(C)C)(C)C	0.052	0.403	0.066	0.173	0.045	0.019	0.006	0.08	0.278	0.689	0.138
Compound_801	Clc1c(Cl)cc(c(c1Cl)N(=O)=O)Cl	0.994	0.122	0.928	0.661	0.092	0.432	0.999	0.998	0.786	0.999	0.936
Compound_802	BrCC(=O)c1cc(Cl)c(c(c1)Cl)N	0.944	0.266	0.916	0.655	0.741	0.679	0.998	0.967	0.688	0.862	0.789
Compound_803	CC(=O)c1cc(Cl)c(c(c1)Cl)N	0.932	0.233	0.928	0.588	0.264	0.535	0.999	0.605	0.833	0.943	0.736
Compound_804	CCCCOC(=O)CF	0.871	0.01	0.167	0.776	0.078	0.02	0.997	0.962	0.76	1.0	0.919
Compound_805	CCOS(=O)(=O)F	0.771	0.199	0.741	0.641	0.029	0.035	0.97	0.991	0.066	0.984	0.527
Compound_806	Ic1cc(Br)c2c(c1O)nccc2	0.58	0.603	0.818	0.274	0.659	0.655	0.101	0.561	0.47	0.998	0.935
Compound_807	O/N=C/c1ccccc1Cl	0.684	0.256	0.833	0.638	0.178	0.293	0.741	0.702	0.739	0.971	0.891
Compound_808	CC(NP(=O)(NC(C)C)F)C	0.292	0.168	0.325	0.448	0.118	0.067	0.001	0.993	0.103	0.782	0.516
Compound_809	OC(=O)C1CCC1	0.344	0.067	0.073	0.189	0.228	0.544	0.87	0.293	0.106	0.018	0.213
Compound_810	COC(=O)CC=C	0.786	0.031	0.5	0.672	0.2	0.004	0.998	1.0	0.317	0.957	0.813
Compound_811	[O-]P(=O)(SCCN)O	0.137	0.099	0.009	0.326	0.052	0.045	0.001	0.001	0.177	0.003	0.232
Compound_812	CCCCCC(=O)F	0.932	0.02	0.286	0.72	0.025	0.005	0.994	0.999	0.568	0.999	0.919
Compound_813	NCCCCCC(=O)N	0.074	0.042	0.008	0.195	0.003	0.009	0.001	0.001	0.233	0.01	0.151
Compound_814	CC(CCC(O)(C)C)C	0.774	0.083	0.351	0.481	0.06	0.02	0.581	0.218	0.09	0.198	0.347
Compound_815	Cc1ccccc1N=Nc1ccc(cc1)N(C)C	0.965	0.784	0.983	0.64	0.335	0.926	0.917	0.657	0.876	0.98	0.713
Compound_816	NCc1ccccn1	0.108	0.252	0.297	0.461	0.024	0.144	0.0	0.381	0.74	0.012	0.175
Compound_817	NCc1cccnc1	0.127	0.126	0.336	0.49	0.007	0.098	0.0	0.001	0.511	0.11	0.042
Compound_818	NCc1ccncc1	0.054	0.139	0.416	0.488	0.007	0.092	0.001	0.003	0.6	0.119	0.073
Compound_819	CCOP(=O)(OCC)SCC(=O)NC(C#N)(C)C	0.394	0.153	0.68	0.297	0.145	0.156	0.302	0.184	0.309	0.74	0.486
Compound_820	CCOP(=O)(OCC)SCCN(CC)CC	0.301	0.175	0.482	0.216	0.075	0.091	0.154	0.115	0.149	0.361	0.545
Compound_821	CSC(=S)N(C)C	0.271	0.055	0.107	0.487	0.115	0.725	0.309	0.746	0.881	0.999	0.662
Compound_822	O=C(N(c1ccc(cc1)OC(=O)c1ccco1)C)C(Cl)Cl	0.053	0.536	0.247	0.334	0.714	0.589	0.872	0.365	0.441	0.653	0.54
Compound_823	O=C1N(c2ccccc2)N(C(=O)C1CCSc1ccccc1)c1ccccc1	0.475	0.401	0.482	0.561	0.908	0.903	0.125	0.674	0.408	0.322	0.593
Compound_824	NCC(F)(F)F	0.282	0.07	0.047	0.473	0.087	0.016	0.053	0.015	0.481	0.367	0.548
Compound_825	OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)Cl	0.418	0.408	0.421	0.529	0.597	0.634	0.585	0.978	0.418	0.968	0.468
Compound_826	CCCCCC1CCCC1	0.993	0.153	0.294	0.561	0.159	0.06	0.969	0.905	0.844	1.0	0.847
Compound_827	COP1OCCO1	0.847	0.279	0.316	0.511	0.06	0.023	0.962	0.575	0.746	0.925	0.51
Compound_828	CC(=O)OCC(=O)C1=CCC2C1(C)CC=C1C2CCC2=CC(=O)C=CC12C	0.917	1.0	0.092	0.885	0.761	0.734	0.33	0.616	0.13	0.933	0.095
Compound_829	O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CC(C2C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C)C	0.878	0.98	0.351	0.95	0.386	0.921	0.439	0.276	0.237	0.483	0.412
Compound_830	ICC12CCC(CC1=CCC1C2CCC2(C1CCC2C(CCCC(C)C)C)C)O	0.982	0.92	0.557	0.847	0.918	0.766	0.007	0.989	0.107	0.991	0.677
Compound_831	C=CC(=O)Oc1c(Br)cc(cc1Br)Br	0.926	0.402	0.892	0.763	0.675	0.71	0.992	0.986	0.394	0.998	0.535
Compound_832	C=CC1CCCC1	0.94	0.297	0.139	0.644	0.253	0.024	0.983	0.892	0.744	0.998	0.849
Compound_833	Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)O	0.194	0.18	0.436	0.401	0.705	0.36	0.763	0.21	0.278	0.104	0.269
Compound_834	CCCCCCCCCCCCOC(=O)CS	0.885	0.051	0.06	0.709	0.225	0.332	0.998	0.465	0.83	0.983	0.872
Compound_835	CCCCCCCCCOC(=O)CS	0.885	0.051	0.06	0.709	0.225	0.332	0.998	0.465	0.83	0.983	0.872
Compound_836	O=C(NC1c2ccccc2Oc2c1cccc2)NC1c2ccccc2Oc2c1cccc2	0.337	0.764	0.694	0.399	0.794	0.917	0.878	0.048	0.667	0.327	0.791
Compound_837	COc1ccc(c2c1CCC(=O)C2)OC	0.394	0.554	0.809	0.624	0.303	0.165	0.831	0.203	0.384	0.928	0.832
Compound_838	COc1ccc(cc1NC(=O)C)S(=O)(=O)Cl	0.384	0.444	0.469	0.642	0.196	0.469	0.166	0.236	0.521	0.521	0.465
Compound_839	CCc1cc(CC)c(c(c1O)C(=O)C)O	0.727	0.28	0.312	0.612	0.411	0.889	0.255	0.344	0.826	0.939	0.164
Compound_840	OCCNC(=O)Nc1ccccc1	0.418	0.315	0.818	0.573	0.252	0.166	0.005	0.198	0.316	0.003	0.095
Compound_841	Cc1nc(C)c(cc1C)C	0.492	0.261	0.867	0.536	0.079	0.436	0.544	0.872	0.665	0.684	0.258
Compound_842	N#CCCSc1nnnn1c1ccccc1	0.683	0.515	0.24	0.492	0.42	0.677	0.216	0.608	0.668	0.084	0.784
Compound_843	CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.168	0.719	0.601	0.271	0.61	0.283	0.233	0.21	0.341	0.688	0.265
Compound_844	COC(=O)CC(=O)Cl	0.81	0.048	0.126	0.619	0.107	0.116	1.0	0.798	0.579	0.21	0.899
Compound_845	S=c1sc(nn1c1ccccc1)Sc1nc2c(s1)cccc2	0.752	0.57	0.72	0.506	0.66	0.702	0.865	0.129	0.71	0.976	0.561
Compound_846	c1ccc(cn1)Oc1nc2c(s1)cccc2	0.72	0.698	0.895	0.588	0.347	0.705	0.021	0.623	0.783	0.994	0.58
Compound_847	O=C(C=C(C)C)OCc1ccccc1	0.566	0.388	0.9	0.674	0.089	0.117	0.988	0.999	0.9	0.965	0.793
Compound_848	CCCCCCCCCCc1ccc(cc1)N	0.937	0.224	0.675	0.542	0.33	0.823	0.993	0.781	1.002	0.997	0.492
Compound_849	OC(=O)c1ccc(cc1)OCCOc1ccc(cc1)C(=O)O	0.138	0.503	0.292	0.38	0.942	0.912	0.994	0.404	0.306	0.49	0.83
Compound_850	CC(=O)Oc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N	0.662	0.841	0.945	0.831	0.959	0.94	0.857	0.989	0.535	0.3	0.815
Compound_851	NC1C2SCC(=C(N2C1=O)C(=O)O)CSc1cn[nH]n1	0.12	0.276	0.048	0.214	0.681	0.314	0.014	0.108	0.024	0.011	0.171
Compound_852	Oc1ccc(cc1C(=O)NO)Cl	0.774	0.422	0.968	0.52	0.182	0.499	0.274	0.629	0.423	0.972	0.29
Compound_853	Cc1nc(c(s1)c1ccccc1)c1ccccc1	0.906	0.607	0.956	0.739	0.375	0.923	0.999	0.851	0.553	0.626	0.444
Compound_854	O=C(N1c2ccccc2Sc2c1cccc2)CN1CCN(CC1)Cc1ccc2c(c1)OCO2	0.2	0.661	0.917	0.165	0.841	0.629	0.055	0.864	0.188	0.622	0.255
Compound_855	CC(COC(=O)CCC(=O)C)C	0.705	0.016	0.09	0.634	0.085	0.043	0.955	0.278	0.45	0.966	0.809
Compound_856	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.965	0.839	0.024	0.435	0.998	0.992	0.007	0.463	0.132	0.988	0.918
Compound_857	CCCOC(=O)C(Cl)Cl	0.878	0.022	0.175	0.582	0.199	0.161	0.999	0.994	0.589	0.885	0.941
Compound_858	O=C(NC1C(=O)N2C1S(=O)C(C2C(=O)OC(c1ccccc1)c1ccccc1)(C)C)COc1ccccc1	0.495	0.401	0.714	0.436	0.677	0.228	0.634	0.198	0.265	0.302	0.298
Compound_859	N#CCc1ccccc1C#N	0.82	0.219	0.863	0.578	0.409	0.03	0.991	0.894	0.884	0.869	0.925
Compound_860	CCCCCCCc1ccc(cc1)C(=O)C	0.915	0.123	0.414	0.541	0.039	0.305	0.604	0.949	0.617	0.999	0.701
Compound_861	ClC(=O)Oc1cccc2c1cccc2	0.942	0.632	0.973	0.75	0.459	0.117	0.941	0.972	0.871	0.992	0.964
Compound_862	CC1=CCCC(=CCC1)C	0.831	0.165	0.76	0.538	0.143	0.005	0.918	0.926	0.896	0.998	0.52
Compound_863	NC(=O)C1(CCNCC1)Nc1ccccc1	0.06	0.426	0.022	0.165	0.043	0.06	-0.0	0.013	0.246	0.004	0.187
Compound_864	CCN(CCNC(=O)c1ccc(cc1OC)N)CC	0.018	0.413	0.111	0.059	0.091	0.17	0.007	0.004	0.333	0.002	0.127
Compound_865	CC1(O)CCCCCC1	0.909	0.215	0.061	0.524	0.229	0.033	0.814	0.513	0.337	0.768	0.313
Compound_866	NC1CCC(CC1)CC1CCCCC1	0.321	0.179	0.095	0.319	0.1	0.487	0.004	0.019	0.819	0.924	0.064
Compound_867	CCOP(=O)(Cc1ccc(cc1)C)OCC	0.863	0.278	0.783	0.573	0.435	0.312	0.999	0.341	0.489	0.993	0.527
Compound_868	CCOC(=O)c1c[nH]nc1	0.233	0.3	0.358	0.503	0.51	0.533	0.032	0.005	0.511	0.03	0.842
Compound_869	CCCCCCCCCCCCCCCc1nc(N)nc(n1)N	0.642	0.36	0.688	0.518	0.149	0.636	0.245	0.502	0.892	0.584	0.261
Compound_870	O=C(c1ccc(cc1)N(=O)=O)Nc1ccc(cc1N(=O)=O)N(=O)=O	0.926	0.617	0.962	0.645	0.738	0.45	0.544	0.88	0.567	0.991	0.591
Compound_871	Clc1cc(Cl)nc(n1)Cl	0.825	0.217	0.941	0.561	0.353	0.409	0.822	0.95	0.677	0.753	0.05
Compound_872	NCCc1c[nH]c2c1cc(Cl)cc2	0.213	0.339	0.853	0.403	0.449	0.67	0.065	0.086	0.535	0.008	0.152
Compound_873	CCOC(=O)N1CCC(CC1)Nc1ccc(cc1)Cl	0.195	0.426	0.717	0.469	0.206	0.509	0.011	0.885	0.291	0.944	0.29
Compound_874	CCSc1nc(=O)cc([nH]1)N	0.148	0.361	0.185	0.465	0.279	0.033	0.02	0.008	0.353	0.011	0.487
Compound_875	NNC(=S)NCC=C	0.154	0.166	0.965	0.471	0.135	0.247	0.002	0.994	0.616	0.148	0.406
Compound_876	CCOC(=O)N1CCC(=O)N(c2c1ccc(c2)Cl)c1ccccc1	0.785	0.653	0.838	0.674	0.675	0.679	0.838	0.393	0.347	0.371	0.836
Compound_877	CCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_878	CCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.062	0.043	0.019	0.123	0.415	0.393	0.136
Compound_879	CCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.062	0.043	0.019	0.123	0.415	0.393	0.136
Compound_880	CCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.058	0.173	0.123	0.415	0.393	0.136
Compound_881	CCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_882	CCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_883	CCCCCCCCCCCCCCC(OC(=O)C1CCC(=O)N1)C	0.072	0.409	0.028	0.377	0.079	0.097	0.292	0.052	0.41	0.5	0.108
Compound_884	CCCCCCCCCCCCCC(OC(=O)C1CCC(=O)N1)CC	0.072	0.409	0.022	0.358	0.079	0.097	0.292	0.039	0.409	0.5	0.108
Compound_885	CCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_886	CCCCCCCCCCCCCCCC(OC(=O)C1CCC(=O)N1)CC	0.072	0.409	0.022	0.358	0.079	0.097	0.292	0.039	0.409	0.5	0.108
Compound_887	CCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_888	CCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_889	CCCCCCCCCCC(COC(=O)C1CCC(=O)N1)CCCCCCCC	0.072	0.35	0.045	0.377	0.07	0.116	0.477	0.059	0.413	0.359	0.14
Compound_890	CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_891	CCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_892	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_893	CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1	0.072	0.316	0.076	0.41	0.083	0.117	0.416	0.123	0.415	0.393	0.136
Compound_894	Clc1ccc2c(c1)C(=O)CCO2	0.427	0.528	0.888	0.648	0.195	0.438	0.353	0.947	0.396	0.843	0.945
Compound_895	CCOC(=O)[C@H]1CCCNC1	0.02	0.146	0.061	0.504	0.006	0.006	0.006	0.017	0.204	0.037	0.017
Compound_896	O=C1c2ccccc2C(=O)c2c1c(ccc2N)Sc1nc2c(s1)cccc2	0.654	0.516	0.988	0.748	0.709	0.666	0.996	0.989	0.765	0.48	0.867
Compound_897	BrCC1=CCCCC1	0.96	0.325	0.814	0.67	0.254	0.061	0.989	0.951	0.837	0.999	0.901
Compound_898	O=C1C=Cc2c(/C/1=N/Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)cccc2	0.7	0.473	0.994	0.55	0.798	0.657	0.764	0.874	0.439	0.22	0.175
Compound_899	CCCCCCCCOc1ccccc1N(=O)=O	0.93	0.474	0.491	0.618	0.798	0.728	0.993	0.985	0.609	0.979	0.857
Compound_900	CCN(C(=O)NC1CN(C)[C@H]2C(C1)c1cccc3c1c(C2)c[nH]3)CC	0.47	0.528	0.379	0.207	0.262	0.695	0.736	0.076	0.252	0.142	0.229
Compound_901	CC(=O)Nc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)NC(=O)C)N(=O)=O)N(=O)=O	0.63	0.778	0.844	0.565	0.33	0.65	0.959	0.965	0.533	0.986	0.786
Compound_902	CCOC(=O)c1[nH]nc(c1)C(=O)OCC	0.288	0.332	0.659	0.43	0.648	0.624	0.481	0.007	0.511	0.193	0.848
Compound_903	COc1ccc(c(c1O)Cl)C=O	0.861	0.139	0.263	0.692	0.698	0.559	0.46	0.035	0.589	0.934	0.624
Compound_904	BrCCCCCCCCCCCCCCBr	0.989	0.055	0.313	0.647	0.317	0.105	0.995	0.966	0.791	1.0	0.952
Compound_905	Clc1cc(N(=O)=O)c(c(c1O)Cl)C	0.867	0.146	0.574	0.653	0.872	0.393	0.989	0.991	0.511	0.989	0.96
Compound_906	O=N(=O)c1ccn(=O)c(c1C)C	0.211	0.459	0.863	0.586	0.122	0.348	0.029	0.989	0.724	0.844	0.849
Compound_907	CCOC(=O)c1cc2c([nH]1)cccc2	0.505	0.436	0.992	0.542	0.569	0.647	0.936	0.078	0.482	0.088	0.858
Compound_908	COc1cc(OC)cc(c1C(=O)c1ccccc1)OC	0.776	0.714	0.776	0.686	0.882	0.887	0.988	0.021	0.853	0.418	0.914
Compound_909	O=C(c1ccccc1)c1cccc(c1)C(=O)c1ccccc1	0.914	0.661	0.813	0.539	0.098	0.638	0.995	0.26	0.894	0.808	0.986
Compound_910	COc1ccc2c(c1)sc(n2)N=Nc1ccc(cc1)N(C)C	0.918	0.791	1.0	0.689	0.461	0.869	0.072	0.632	0.931	0.98	0.436
Compound_911	CCN(c1cccc(c1)C)CCNS(=O)(=O)C	0.087	0.329	0.281	0.388	0.027	0.219	0.009	0.587	0.413	0.125	0.343
Compound_912	OC(=O)c1c[nH]nc1	0.219	0.34	0.308	0.219	0.528	0.515	0.029	0.071	0.65	0.005	0.653
Compound_913	O=C(C(=C)C)Oc1c(Br)cc(cc1Br)Br	0.922	0.453	0.569	0.743	0.67	0.709	0.912	0.97	0.429	0.999	0.78
Compound_914	Cc1cc(CCCCc2cc(C)cc(c2O)C)c(c(c1)C)O	0.685	0.597	0.416	0.573	0.699	0.984	0.061	0.692	0.875	0.949	0.477
Compound_915	CC(N1CCCC1=O)C	0.186	0.389	0.239	0.45	0.008	0.039	0.025	0.077	0.276	0.086	0.228
Compound_916	CCC(C(=O)O)COCCOc1c(I)cc(c(c1I)NC(=O)C)I	0.245	0.636	0.113	0.465	0.576	0.273	0.29	0.204	0.308	0.647	0.4
Compound_917	Clc1cc(Cl)c(cc1S)Cl	0.887	0.251	0.429	0.637	0.682	0.78	0.998	0.995	0.889	1.0	0.483
Compound_918	ClC(=O)SCc1ccccc1	0.772	0.226	0.784	0.702	0.177	0.171	0.999	0.988	0.344	0.997	0.825
Compound_919	c1ccc(cc1)Cn1ccnc1c1ccccc1	0.628	0.606	0.967	0.815	0.55	0.879	0.095	0.899	0.849	0.471	0.419
Compound_920	BrCCC(c1ccccc1)(c1ccccc1)C(=O)O	0.141	0.524	0.137	0.484	0.51	0.649	0.998	0.951	0.167	0.317	0.732
Compound_921	N#CSc1ccc(cc1C)O	0.489	0.293	0.732	0.676	0.264	0.383	0.627	0.871	0.56	0.891	0.833
Compound_922	CC(c1ccc(cc1)Nc1ccccc1)(c1ccc(cc1)C(c1ccc(cc1)Nc1ccccc1)(C)C)C	0.969	0.513	0.912	0.565	0.99	0.985	0.994	0.937	0.917	0.837	0.969
Compound_923	C=C(COC(=O)C)COC(=O)C	0.932	0.147	0.413	0.605	0.279	0.037	0.93	0.933	0.902	0.997	0.979
Compound_924	CCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O	0.296	0.057	0.051	0.228	0.08	0.061	0.864	0.083	0.263	0.225	0.245
Compound_925	CC(CC(C(=O)O)OC(=O)C1CCC(=O)N1)C	0.023	0.253	0.05	0.225	0.028	0.048	0.028	0.085	0.398	0.022	0.012
Compound_926	O=C1CCCN1c1scc(n1)C	0.108	0.434	0.336	0.543	0.102	0.646	0.111	0.724	0.44	0.064	0.127
Compound_927	O=C1C(Cl)(Cl)CCCC1(Cl)Cl	0.975	0.2	0.642	0.65	0.485	0.9	0.993	0.904	0.424	0.999	0.785
Compound_928	CN(C(Cc1ccccc1)C)Cc1ccco1	0.012	0.408	0.032	0.161	0.014	0.33	0.021	0.382	0.243	0.035	0.112
Compound_929	CCOC(=O)C(C(C(=O)OCC)(F)F)(F)F	0.874	0.089	0.822	0.727	0.491	0.113	0.993	0.915	0.552	0.892	0.927
Compound_930	CCCCCCc1ccco1	0.528	0.328	0.366	0.55	0.037	0.312	0.986	0.972	0.493	1.0	0.929
Compound_931	N#Cc1ccc(cc1)/C=C/c1cc2c(o1)cccc2	0.579	0.672	0.997	0.63	0.468	0.679	0.985	0.942	0.708	0.993	0.98
Compound_932	CCOC(=O)Cc1cscc1	0.613	0.296	0.476	0.572	0.198	0.44	1.0	0.047	0.479	0.917	0.851
Compound_933	CCOC(=O)C1(CCC1)C(=O)OCC	0.738	0.067	0.25	0.608	0.395	0.592	0.956	0.76	0.29	0.799	0.833
Compound_934	CCCCCCCCOc1ccc(cc1)O	0.962	0.282	0.589	0.683	0.814	0.69	0.974	0.946	0.949	0.816	0.918
Compound_935	CCOc1ccccc1CN	0.219	0.23	0.594	0.523	0.014	0.185	0.043	0.181	0.217	0.911	0.356
Compound_936	CCCCCCCCCCCCCCCCCC(=O)NC1CC(C)(C)NC(C1)(C)C	0.251	0.313	0.024	0.405	0.001	0.172	0.028	0.018	0.348	0.873	0.112
Compound_937	ClC(=O)c1cc(cc(c1)S(=O)(=O)Cl)S(=O)(=O)Cl	0.751	0.379	0.881	0.676	0.142	0.575	0.937	0.948	0.692	0.989	0.483
Compound_938	OC(=O)c1[nH][nH]c(=O)c1	0.232	0.407	0.107	0.325	0.416	0.11	0.246	0.046	0.48	0.009	0.531
Compound_939	BrCC(=O)OCCOC(=O)CBr	0.817	0.044	0.323	0.7	0.61	0.17	0.886	0.94	0.782	0.998	0.972
Compound_940	CN1CCC(=C2c3ccccc3Oc3c2cccn3)CC1	0.54	0.787	0.019	0.121	0.058	0.586	0.002	0.005	0.502	0.26	0.195
Compound_941	N#CC(=Cc1ccc(cc1)O)C#N	0.862	0.502	0.445	0.718	0.708	0.366	0.793	0.97	0.741	0.589	0.931
Compound_942	CCOc1ccc2c(c1)[nH]cc2	0.406	0.568	0.922	0.616	0.555	0.676	0.019	0.571	0.521	0.949	0.983
Compound_943	CC(CC1CCCC1)C	0.99	0.136	0.763	0.476	0.159	0.06	0.969	0.88	0.667	0.997	0.698
Compound_944	CCC(=O)c1ccc(cc1Cl)Cl	0.931	0.124	0.544	0.664	0.623	0.566	0.984	0.871	0.721	0.994	0.745
Compound_945	COc1cc(Br)c(cc1OC)Br	0.903	0.129	0.923	0.666	0.668	0.645	0.995	0.536	0.854	0.985	0.773
Compound_946	COc1ccc(cc1Cl)C(=O)[O-]	0.819	0.182	0.895	0.551	0.864	0.461	0.814	0.397	0.652	0.931	0.643
Compound_947	COC(=O)c1ccc(c(c1)Cl)OC	0.744	0.166	0.959	0.697	0.89	0.529	0.807	0.016	0.702	0.865	0.183
Compound_948	CCCCc1ccc(cc1)C(=O)C	0.748	0.132	0.414	0.523	0.039	0.305	0.604	0.831	0.572	0.974	0.448
Compound_949	O=C1C=CC2(C(=C1)CCC1C2C(O)CC2(C1CCC2(O)C(=O)O)C)C	0.864	1.0	0.028	0.734	0.84	0.9	0.117	0.836	0.09	0.556	0.031
Compound_950	CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)O	0.225	0.441	0.14	0.336	0.342	0.469	0.03	0.064	0.106	0.013	0.078
Compound_951	CNC(=O)CCCO	0.01	0.084	0.019	0.304	0.01	0.014	0.004	0.082	0.205	0.0	0.071
Compound_952	COc1ccc(cc1O)Br	0.971	0.114	0.695	0.666	0.676	0.56	0.995	0.056	0.496	0.984	0.856
Compound_953	CCC(=O)c1cccc(c1)OC	0.587	0.137	0.677	0.651	0.109	0.245	0.968	0.323	0.12	0.371	0.457
Compound_954	N#CCCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O	0.749	0.659	0.908	0.555	0.72	0.574	0.558	0.745	0.517	0.224	0.699
Compound_955	CCOCCNc1ccccc1	0.574	0.33	0.937	0.442	0.103	0.041	0.02	0.053	0.359	0.364	0.172
Compound_956	CNCc1ccc(cc1)N	0.247	0.239	0.814	0.394	0.063	0.338	0.011	0.776	0.846	0.236	0.385
Compound_957	OCc1ccc(c(n1)CO)O	0.191	0.339	0.152	0.478	0.289	0.379	0.123	0.885	0.511	0.009	0.295
Compound_958	OCC1OC(C(C1O)O)n1cnc2c1ncnc2SCc1ccc(cc1)N(=O)=O	0.572	0.679	0.579	0.597	0.51	0.672	0.129	0.828	0.416	0.835	0.736
Compound_959	Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)c1ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccccc1	0.945	0.796	0.742	0.645	1.0	0.997	0.928	0.717	0.678	0.713	0.972
Compound_960	OCCOC(=O)c1ccccc1C(=O)OCCOC(=O)C=C	0.873	0.182	0.758	0.696	0.108	0.097	0.745	0.79	0.518	0.969	0.46
Compound_961	CCOC(=O)c1ccc(nc1C)CCC	0.413	0.426	0.945	0.548	0.167	0.481	0.892	0.139	0.381	0.008	0.382
Compound_962	COc1ccc(c(c1)OC)C	0.679	0.14	0.83	0.687	0.289	0.064	0.613	0.031	0.848	0.918	0.597
Compound_963	CCOP(=O)(CSc1ccccc1)OCC	0.773	0.344	0.898	0.684	0.461	0.205	0.999	0.598	0.459	0.992	0.64
Compound_964	CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N(C)C	0.099	0.115	0.001	0.102	0.036	0.027	0.142	0.103	0.373	0.005	0.103
Compound_965	Cc1ccc(cc1SSc1cc(C)ccc1C)C	0.733	0.443	0.891	0.568	0.579	0.776	0.998	0.292	0.808	1.0	0.795
Compound_966	Clc1cc(Cl)c(cc1SSc1cc(Cl)c(cc1Cl)Cl)Cl	0.902	0.456	0.946	0.672	0.706	0.717	0.997	0.99	0.894	1.0	0.793
Compound_967	OC(=O)c1cc(ccc1C(=O)O)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc(c(c1)C(=O)O)C(=O)O)(C)C	0.505	0.591	0.244	0.324	0.999	0.915	0.937	0.253	0.511	0.318	0.811
Compound_968	COC(=O)c1c(C)cc(c(c1O)Cl)O	0.84	0.211	0.87	0.548	0.938	0.654	0.577	0.161	0.544	0.511	0.191
Compound_969	O=C(c1cccs1)Nc1ncc(s1)N(=O)=O	0.44	0.387	0.881	0.505	0.276	0.693	0.04	0.989	0.49	0.5	0.152
Compound_970	OC(COc1ccccc1C)CNCCOc1ccc(cc1)C(=O)N	0.033	0.635	0.009	0.288	0.059	0.456	0.004	0.001	0.368	0.059	0.077
Compound_971	OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C	0.081	0.23	0.063	0.249	0.143	0.128	0.006	0.018	0.254	0.003	0.065
Compound_972	[O-]C(=O)c1ccc([nH]c1=O)C	0.283	0.433	0.04	0.252	0.305	0.117	0.821	0.03	0.707	0.047	0.669
Compound_973	OC(=O)c1cc2ccccc2cc1C(=O)c1ccccc1	0.798	0.52	0.655	0.462	0.796	0.928	0.991	0.756	0.693	0.37	0.884
Compound_974	CC(CCOC(=O)c1ccc(cc1)N(=O)=O)C	0.701	0.536	0.991	0.642	0.126	0.499	0.996	0.051	0.23	0.361	0.589
Compound_975	CC(CCOC(=O)c1ccc(cc1)N)C	0.243	0.466	0.994	0.607	0.088	0.908	0.976	0.004	0.202	0.007	0.208
Compound_976	Nc1ccc(cc1Cl)Cc1cccc(c1N)Cl	0.495	0.594	0.987	0.566	0.73	0.753	0.999	0.973	0.895	0.934	0.811
Compound_977	Oc1ccc2c(c1)ccc(c2O)C(=O)O	0.437	0.762	0.67	0.503	0.726	0.969	0.872	0.892	0.752	0.915	0.457
Compound_978	CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)ccc(c2O)C(=O)O	0.714	0.73	0.203	0.502	0.876	0.97	0.776	0.72	0.603	0.992	0.972
Compound_979	CC(CCC(=O)Cl)C	0.915	0.079	0.77	0.65	0.041	0.059	0.997	0.996	0.132	0.935	0.921
Compound_980	CCC(CBr)CC	0.906	0.16	0.232	0.612	0.137	0.018	0.986	0.914	0.74	0.999	0.917
Compound_981	OCc1nnc(n1c1ccc(cc1C(=O)c1ccccc1)Cl)C	0.531	0.597	0.352	0.659	0.531	0.804	0.99	0.507	0.69	0.009	0.742
Compound_982	Nc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)c1ccc2c3c1cccc3C(=O)c1c2ccc(c1)N	0.875	0.669	0.989	0.887	0.968	0.973	0.998	0.989	0.761	0.673	0.997
Compound_983	CCCCCCCCCCCCSCCC=O	0.868	0.052	0.163	0.595	0.322	0.499	0.999	0.844	0.511	1.0	0.891
Compound_984	COC(=O)c1ccccc1NC(=O)C(C)C	0.265	0.444	0.837	0.475	0.062	0.253	0.604	0.056	0.374	0.065	0.175
Compound_985	NC(=O)c1cc(cc(c1)N(=O)=O)C(=O)N	0.9	0.182	0.319	0.416	0.019	0.1	0.631	0.169	0.486	0.706	0.148
Compound_986	OCC(C=O)(CO)CO	0.65	0.077	0.105	0.455	0.086	0.517	0.097	0.443	0.342	0.184	0.556
Compound_987	Oc1cc(C)c(c(c1)C(C)(C)C)Sc1c(C)cc(cc1C(C)(C)C)O	0.45	0.44	0.868	0.613	0.741	0.703	0.709	0.718	0.849	0.997	0.941
Compound_988	COc1ccc2c(c1CN1CCOCC1)oc(c(c2=O)C)C	0.46	0.768	0.92	0.32	0.063	0.39	0.141	0.117	0.511	0.773	0.283
Compound_989	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C	0.053	0.441	0.884	0.144	0.823	0.316	0.017	0.029	0.226	0.008	0.125
Compound_990	Clc1cccc(c1)C(=O)NNC(=O)c1cccc(c1)Cl	0.676	0.649	0.783	0.489	0.302	0.888	0.983	0.366	0.548	0.94	0.388
Compound_991	CC(c1ccccc1)(c1ccc2c(c1)Sc1c(N2)ccc(c1)C(c1ccccc1)(C)C)C	0.488	0.643	0.448	0.505	0.965	0.714	0.849	0.05	0.753	0.975	0.699
Compound_992	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(s1)cccc2)CC	0.536	0.759	0.992	0.687	0.701	0.82	0.792	0.943	0.95	0.857	0.862
Compound_993	CC(=O)N[C@H](C(=O)Nc1ccc(cc1)C(=O)O)Cc1ccc(cc1)O	0.251	0.642	0.141	0.425	0.612	0.811	0.032	0.245	0.39	0.334	0.049
Compound_994	Cc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)NC(=O)CC(=O)c1ccccc1)CCCc1ccccc1	0.463	0.383	0.891	0.508	0.656	0.69	0.963	0.707	0.429	0.139	0.105
Compound_995	Cc1cc(nc(c1)C(C)(C)C)C(C)(C)C	0.317	0.198	0.722	0.555	0.242	0.698	0.04	0.816	0.605	0.693	0.22
Compound_996	OCNc1nc(N)nc(n1)N(CO)CO	0.526	0.311	0.123	0.349	0.1	0.046	0.0	0.188	0.756	0.0	0.262
Compound_997	OCN(c1nc(nc(n1)N)N(CO)CO)CO	0.614	0.301	0.083	0.34	0.085	0.043	0.001	0.177	0.765	0.003	0.459
Compound_998	O=N(=O)c1cc(cc(c1Nc1ccccc1N(=O)=O)N(=O)=O)N(=O)=O	0.971	0.63	0.935	0.571	0.804	0.317	0.848	0.992	0.631	0.998	0.961
Compound_999	O=C1c2cc(c(cc2C(=O)N1C1CCCCC1)Cl)S(=O)(=O)N	0.21	0.478	0.026	0.202	0.519	0.646	0.356	0.011	0.357	0.385	0.229
Compound_1000	CCOc1ccc(cc1Cl)N=C=O	0.642	0.493	0.886	0.719	0.848	0.751	0.947	0.731	0.602	0.817	0.69