Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C(=O)O)(C)C	0.021	0.554	0.102	0.108	0.189	0.876	0.305	0.01	0.108	0.02	0.067
Compound_2	CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.941	0.962	0.829	0.943	0.289	0.823	0.059	0.964	0.419	0.822	0.589
Compound_3	CCN(C(=O)c1cccc(c1)C)CC	0.158	0.394	0.366	0.536	0.0	0.322	0.014	0.12	0.422	0.508	0.063
Compound_4	COc1ccc(c(c1)O)C(=O)c1ccccc1	0.93	0.738	0.95	0.837	0.925	0.931	0.957	0.015	0.715	0.141	0.808
Compound_5	OCC(CN(c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)NCC(CO)O)I)C(=O)C)O	0.064	0.47	0.022	0.366	0.093	0.262	0.004	0.028	0.361	0.027	0.32
Compound_6	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.053	0.543	0.006	0.069	0.373	0.077	0.013	0.016	0.361	0.001	0.197
Compound_7	Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.053	0.117	0.013	0.066	0.086	0.098	0.003	0.001	0.153	0.002	0.067
Compound_8	CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C	0.104	0.367	0.023	0.253	0.104	0.147	0.013	0.038	0.563	0.164	0.249
Compound_9	CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.057	0.512	0.036	0.294	0.192	0.226	0.007	0.015	0.175	0.066	0.123
Compound_10	OCC(CNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)CO)C)I)O	0.061	0.525	0.024	0.315	0.064	0.286	0.006	0.022	0.365	0.004	0.307
Compound_11	OCC(NC(=O)c1c(I)c(C(=O)NC(CO)CO)c(c(c1I)NC(=O)C(O)C)I)CO	0.053	0.701	0.007	0.661	0.06	0.287	0.004	0.02	0.299	0.08	0.175
Compound_12	COCC(=O)Nc1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)N(CC(CO)O)C)I	0.053	0.53	0.013	0.2	0.058	0.303	0.01	0.027	0.37	0.005	0.296
Compound_13	CC(=O)Nc1ccc(cc1)O	0.445	0.337	0.705	0.431	0.512	0.124	0.084	0.128	0.956	0.044	0.177
Compound_14	COc1cc(OC)nc(n1)NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.113	0.312	0.122	0.274	0.168	0.474	0.016	0.08	0.186	0.437	0.341
Compound_15	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.093	0.344	0.081	0.31	0.199	0.434	0.001	0.17	0.197	0.285	0.305
Compound_16	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	0.045	0.299	0.037	0.26	0.084	0.245	0.001	0.012	0.126	0.015	0.233
Compound_17	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.045	0.237	0.024	0.281	0.121	0.548	0.01	0.009	0.116	0.009	0.066
Compound_18	CC(N1C(=O)c2ccccc2NS1(=O)=O)C	0.281	0.502	0.391	0.495	0.04	0.25	0.003	0.189	0.287	0.028	0.205
Compound_19	COCC(N(c1c(C)csc1C)C(=O)CCl)C	0.647	0.662	0.162	0.633	0.715	0.416	0.993	0.943	0.5	0.304	0.865
Compound_20	CC(N(C(=O)C(C)(C)C)Cc1ccccc1)C	0.057	0.295	0.654	0.524	0.002	0.267	0.012	0.189	0.336	0.047	0.104
Compound_21	CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.689	0.187	0.278	0.597	0.887	0.882	0.987	0.953	0.893	0.962	0.898
Compound_22	O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C	0.822	0.226	0.418	0.578	0.093	0.098	0.985	0.19	0.401	0.541	0.56
Compound_23	COCC(N(c1c(C)csc1C)C(=O)C(=O)O)C	0.407	0.486	0.036	0.233	0.227	0.335	0.843	0.112	0.284	0.09	0.3
Compound_24	COCC(N(c1c(C)csc1C)C(=O)CS(=O)(=O)O)C	0.269	0.539	0.044	0.284	0.253	0.531	0.574	0.177	0.401	0.321	0.393
Compound_25	OC(=O)COc1ccc(cc1C)Cl	0.074	0.172	0.486	0.448	0.082	0.072	0.123	0.063	0.263	0.884	0.16
Compound_26	CCNc1nc(NCC)nc(n1)Cl	0.361	0.224	0.703	0.452	0.02	0.022	0.0	0.086	0.783	0.115	0.069
Compound_27	COCC(N(c1c(C)cccc1CC)C(=O)C(=O)O)C	0.574	0.336	0.09	0.309	0.098	0.043	0.456	0.134	0.124	0.024	0.095
Compound_28	CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C	0.276	0.288	0.685	0.473	0.614	0.295	0.003	0.056	0.725	0.074	0.611
Compound_29	OC(=O)COc1ccc(cc1Cl)Cl	0.331	0.113	0.335	0.565	0.128	0.095	0.83	0.17	0.495	0.903	0.337
Compound_30	COCC(N(c1c(C)cccc1CC)C(=O)CCl)C	0.952	0.789	0.561	0.785	0.917	0.098	0.993	0.991	0.511	0.315	0.759
Compound_31	ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1	0.523	0.68	0.619	0.683	0.734	0.387	0.95	0.814	0.603	0.048	0.406
Compound_32	OC(=O)C(Oc1ccc(cc1Cl)Cl)C	0.218	0.09	0.273	0.577	0.126	0.082	0.641	0.106	0.468	0.968	0.195
Compound_33	O=C(N(C)C)Nc1ccc(c(c1)Cl)C	0.887	0.336	0.577	0.677	0.719	0.765	0.892	0.164	0.678	0.527	0.103
Compound_34	COCN(c1c(CC)cccc1CC)C(=O)CCl	0.878	0.878	0.848	0.75	0.905	0.133	0.998	0.993	0.588	0.525	0.734
Compound_35	COc1c(Cl)ccc(c1C(=O)O)Cl	0.243	0.178	0.333	0.389	0.763	0.526	0.166	0.027	0.472	0.64	0.245
Compound_36	CC(Nc1nc(N)nc(n1)O)C	0.423	0.14	0.619	0.409	0.172	0.481	0.0	0.113	0.511	0.02	0.183
Compound_37	CCNc1nc(NC(C)C)nc(n1)O	0.558	0.164	0.571	0.292	0.208	0.49	0.0	0.11	0.453	0.47	0.243
Compound_38	Cn1sc(cc1=O)Cl	0.54	0.813	0.163	0.519	0.093	0.1	0.924	0.045	0.607	0.993	0.806
Compound_39	CSc1nc(nc(n1)N)NC(C)(C)C	0.743	0.195	0.796	0.402	0.035	0.103	0.012	0.043	0.499	0.504	0.444
Compound_40	CCNc1nc(Cl)nc(n1)NC(C)(C)C	0.346	0.274	0.716	0.395	0.025	0.075	0.0	0.11	0.495	0.541	0.072
Compound_41	CC(c1ccc(cc1)NC(=O)N)C	0.775	0.193	0.496	0.442	0.27	0.806	0.9	0.013	0.835	0.017	0.13
Compound_42	O=C(N(C)C)Nc1ccc(cc1)C(C)C	0.847	0.238	0.818	0.571	0.27	0.844	0.265	0.059	0.739	0.183	0.093
Compound_43	CCNc1nc(N)nc(n1)Cl	0.239	0.161	0.657	0.447	0.02	0.022	0.0	0.132	0.775	0.092	0.081
Compound_44	CCNc1nc(NC(C)C)nc(n1)Cl	0.343	0.21	0.657	0.394	0.042	0.083	0.0	0.087	0.511	0.253	0.06
Compound_45	NC(=O)Nc1ccc(c(c1)Cl)Cl	0.923	0.328	0.928	0.593	0.288	0.514	0.966	0.589	0.572	0.402	0.531
Compound_46	O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C	0.866	0.551	0.444	0.591	0.661	0.633	0.944	0.725	0.4	0.9	0.289
Compound_47	O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl	0.97	0.329	0.977	0.779	0.348	0.618	0.914	0.299	0.528	0.656	0.087
Compound_48	CNC(=O)Nc1ccc(c(c1)Cl)Cl	0.952	0.341	0.993	0.766	0.362	0.599	0.244	0.985	0.537	0.666	0.47
Compound_49	CN(S(=O)(=O)Nc1ccccc1)C	0.333	0.338	0.528	0.655	0.17	0.37	0.604	0.392	0.282	0.669	0.536
Compound_50	Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.047	0.166	0.016	0.068	0.236	0.37	0.011	0.004	0.058	0.001	0.087
Compound_51	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.07	0.2	0.064	0.281	0.193	0.373	0.015	0.018	0.107	0.035	0.102
Compound_52	CCCCCCCCn1sccc1=O	0.586	0.691	0.086	0.511	0.161	0.718	0.3	0.814	0.895	0.998	0.854
Compound_53	O=c1[nH]sc2c1cccc2	0.132	0.725	0.888	0.474	0.014	0.264	0.902	0.286	0.774	0.985	0.699
Compound_54	CSc1nc(NC2CC2)nc(n1)NC(C)(C)C	0.806	0.32	0.73	0.374	0.071	0.168	0.001	0.023	0.495	0.817	0.518
Compound_55	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.046	0.217	0.069	0.223	0.14	0.15	0.001	0.038	0.649	0.024	0.087
Compound_56	CNC(=O)Nc1ccc(cc1)C(C)C	0.805	0.215	0.908	0.641	0.3	0.823	0.083	0.884	0.803	0.207	0.238
Compound_57	CCCCNC(=O)OCC#CI	0.062	0.166	0.111	0.372	0.106	0.898	0.006	0.986	0.392	0.527	0.918
Compound_58	CCNc1nc(SC)nc(n1)NC(C)(C)C	0.882	0.139	0.803	0.354	0.033	0.094	0.0	0.044	0.462	0.94	0.49
Compound_59	OC(=O)C(Oc1ccc(cc1C)Cl)C	0.052	0.098	0.36	0.475	0.065	0.051	0.112	0.044	0.204	0.882	0.159
Compound_60	OCc1cccc(c1)Oc1ccccc1	0.428	0.739	0.757	0.548	0.577	0.253	0.96	0.116	0.291	0.085	0.879
Compound_61	OC(=O)c1cccc(c1)Oc1ccccc1	0.451	0.711	0.599	0.417	0.667	0.451	0.994	0.521	0.363	0.106	0.551
Compound_62	Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O	0.83	0.731	0.681	0.855	0.057	0.857	0.741	0.456	0.474	0.07	0.382
Compound_63	Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O	0.533	0.711	0.674	0.872	0.104	0.587	0.816	0.172	0.5	0.01	0.564
Compound_64	Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1	0.952	0.686	0.762	0.824	0.865	0.963	0.955	0.905	0.634	0.964	0.918
Compound_65	CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.053	0.439	0.052	0.358	0.561	0.774	0.538	0.028	0.058	0.001	0.174
Compound_66	CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C	0.053	0.599	0.111	0.447	0.833	0.827	0.116	0.159	0.058	0.083	0.758
Compound_67	Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C	0.126	0.588	0.26	0.326	0.838	0.777	0.7	0.064	0.119	0.029	0.771
Compound_68	O=c1cc(n(n1c1ccccc1)C)C	0.053	0.293	0.061	0.282	0.138	0.196	0.031	0.017	0.672	0.027	0.16
Compound_69	Cc1ccc(cc1)NS(=O)(=O)N(C)C	0.237	0.371	0.596	0.613	0.181	0.7	0.811	0.114	0.317	0.84	0.597
Compound_70	CN(S(=O)(=O)N)C	0.322	0.142	0.046	0.299	0.227	0.091	0.072	0.015	0.297	0.199	0.532
Compound_71	OCCNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.048	0.565	0.017	0.214	0.067	0.219	0.002	0.013	0.258	0.025	0.207
Compound_72	c1ccc2c(c1)scn2	0.91	0.725	0.91	0.577	0.241	0.824	0.928	0.128	0.992	0.988	0.515
Compound_73	CCCCCCCCn1sc(c(c1=O)Cl)Cl	0.636	0.681	0.088	0.5	0.23	0.772	0.879	0.714	0.882	0.997	0.918
Compound_74	CCNc1nc(OC)nc(n1)NC(C)(C)C	0.528	0.187	0.803	0.354	0.009	0.076	0.0	0.044	0.474	0.929	0.319
Compound_75	CCNc1nc(O)nc(n1)NC(C)(C)C	0.561	0.227	0.636	0.309	0.17	0.499	0.0	0.191	0.462	0.598	0.227
Compound_76	COCC(N(c1c(C)cccc1CC)C(=O)CS(=O)(=O)O)C	0.477	0.534	0.112	0.372	0.134	0.347	0.675	0.243	0.359	0.17	0.355
Compound_77	COCCOCCOC	0.811	0.079	0.368	0.513	0.051	0.051	0.971	0.299	0.746	0.972	0.78
Compound_78	COc1c(OC)ccnc1CS(=O)c1nc2c([nH]1)cc(cc2)OC(F)F	0.402	0.528	0.996	0.545	0.48	0.645	0.783	0.635	0.403	0.15	0.405
Compound_79	Nc1ccc(cc1)S(=O)(=O)O	0.511	0.096	0.966	0.372	0.417	0.41	0.367	0.035	0.32	0.007	0.271
Compound_80	OS(=O)(=O)c1ccc2c(c1)cccc2	0.909	0.481	0.98	0.484	0.854	0.494	0.977	0.906	0.494	0.915	0.129
Compound_81	OS(=O)(=O)c1ccc2c(c1)cc(cc2)S(=O)(=O)O	0.889	0.436	0.992	0.485	0.866	0.539	0.827	0.936	0.494	0.885	0.115
Compound_82	CCOC(=O)C1=CC(C(C(C1)N)NC(=O)C)OC(CC)CC	0.404	0.547	0.091	0.384	0.065	0.119	0.034	0.764	0.315	0.606	0.451
Compound_83	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC	0.324	0.457	0.005	0.219	0.069	0.117	0.031	0.23	0.209	0.143	0.212
Compound_84	O=C1OCC(c2c1cc1c(c2)C(C(C1(C)C)C)(C)C)C	0.649	0.473	0.799	0.597	0.286	0.781	0.584	0.029	0.798	0.874	0.378
Compound_85	O=C1C=CC2(C(=C1)C(=C)CC1C2CCC2(C1CCC2=O)C)C	0.975	1.0	0.329	0.86	0.933	0.974	0.022	0.98	0.158	0.999	0.656
Compound_86	CC(N(c1ccc(cc1)F)C(=O)CS(=O)(=O)O)C	0.609	0.476	0.122	0.3	0.18	0.399	0.785	0.183	0.399	0.117	0.384
Compound_87	CC(N(C(=O)C(=O)O)c1ccc(cc1)F)C	0.72	0.462	0.116	0.313	0.203	0.051	0.405	0.048	0.169	0.081	0.059
Compound_88	CC(N(c1ccccc1)C(=O)CS(=O)(=O)O)C	0.465	0.423	0.066	0.293	0.131	0.391	0.759	0.126	0.314	0.038	0.313
Compound_89	CC(N(C(=O)C(=O)O)c1ccccc1)C	0.641	0.434	0.058	0.262	0.125	0.04	0.369	0.035	0.037	0.067	0.054
Compound_90	CCNC1=NC(N=C(N1)O)NCC	0.118	0.275	0.004	0.194	0.033	0.079	0.0	0.001	0.165	0.016	0.11
Compound_91	CCNc1nc(NC(CC)C)nc(n1)OC	0.402	0.151	0.788	0.338	0.018	0.108	0.0	0.048	0.605	0.919	0.382
Compound_92	CCNc1nc(NC(CC)C)nc(n1)Cl	0.239	0.264	0.762	0.375	0.049	0.109	0.0	0.169	0.625	0.414	0.063
Compound_93	FC(c1ccc(cc1)O)(F)F	0.898	0.15	0.714	0.723	0.55	0.444	0.909	0.98	0.708	0.761	0.706
Compound_94	COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C	0.052	0.478	0.036	0.059	0.179	0.74	0.007	0.107	0.331	0.007	0.56
Compound_95	OC(COc1ccc(cc1)CC(=O)O)CNC(C)C	0.0	0.368	0.004	0.236	0.059	0.028	0.007	0.001	0.112	0.017	0.001
Compound_96	Nc1cnnc(c1Cl)O	0.376	0.428	0.902	0.476	0.495	0.519	0.158	0.374	0.893	0.142	0.573
Compound_97	Cn1ncc(c(c1=O)Cl)N	0.182	0.412	0.445	0.476	0.352	0.053	0.241	0.021	0.678	0.004	0.154
Compound_98	CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl	0.152	0.517	0.575	0.666	0.814	0.343	0.985	0.987	0.424	0.968	0.755
Compound_99	OC(=O)C(c1ccccc1)C1CCCCN1	0.005	0.243	0.001	0.101	0.007	0.009	-0.0	0.004	0.032	0.001	0.019
Compound_100	CN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.053	0.341	0.064	0.251	0.187	0.157	0.013	0.018	0.592	0.159	0.186
Compound_101	ClCC1OC(C(C1O)O)(CCl)OC1OC(CO)C(C(C1O)O)Cl	0.552	0.354	0.033	0.529	0.093	0.387	0.283	0.44	0.532	0.813	0.253
Compound_102	CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC	0.586	0.659	0.516	0.597	0.228	0.341	0.771	0.992	0.433	0.678	0.624
Compound_103	OC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1	0.514	0.593	0.075	0.255	0.245	0.223	0.353	0.038	0.292	0.005	0.123
Compound_104	ClCC(=O)N(c1ccccc1)C(C)C	0.952	0.349	0.547	0.633	0.905	0.111	0.976	0.976	0.475	0.662	0.918
Compound_105	Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C	0.952	0.646	0.586	0.594	0.451	0.571	0.982	0.978	0.347	0.039	0.557
Compound_106	OC(=O)c1cc(Br)c(c(c1)Br)O	0.806	0.151	0.134	0.449	0.676	0.794	0.973	0.814	0.428	0.889	0.71
Compound_107	Nc1c(C)n(n(c1=O)c1ccccc1)C	0.055	0.327	0.15	0.272	0.115	0.161	0.008	0.052	0.628	0.019	0.159
Compound_108	NC(=O)N1c2ccccc2C2C(c3c1cccc3)O2	0.147	0.543	0.093	0.245	0.92	0.633	0.973	0.008	0.198	0.071	0.313
Compound_109	c1ccc2c(c1)C=Cc1c(N2)cccc1	0.673	0.731	0.948	0.566	0.605	0.499	0.999	0.813	0.907	0.992	0.858
Compound_110	O=CNc1c(C)n(n(c1=O)c1ccccc1)C	0.079	0.377	0.052	0.326	0.159	0.261	0.012	0.228	0.562	0.037	0.186
Compound_111	CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C	0.1	0.402	0.007	0.346	0.553	0.865	0.035	0.057	0.124	0.003	0.063
Compound_112	COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O	0.414	0.599	0.19	0.287	0.111	0.299	0.543	0.056	0.395	0.269	0.385
Compound_113	COCCN(c1c(C)cccc1C)C(=O)C(=O)O	0.452	0.422	0.145	0.284	0.076	0.023	0.384	0.093	0.233	0.004	0.066
Compound_114	CN(C(=N)NC(=N)N)C	0.053	0.181	0.056	0.502	0.093	0.098	0.002	0.106	0.375	0.323	0.087
Compound_115	OC(=O)[C@H](CSCCCCC=C(C(=O)O)NC(=O)[C@H]1CC1(C)C)N	0.161	0.407	0.018	0.272	0.856	0.218	0.007	0.168	0.384	0.088	0.296
Compound_116	NCC1(CCCCC1)CC(=O)O	0.053	0.141	0.015	0.09	0.096	0.039	0.001	0.001	0.058	0.0	0.024
Compound_117	CC[C@H](N1CCCC1=O)C(=O)N	0.015	0.268	0.023	0.193	0.024	0.01	0.004	0.023	0.114	0.214	0.247
Compound_118	Fc1c[nH]c(=O)[nH]c1=O	0.08	0.382	0.123	0.459	0.092	0.031	0.15	0.037	0.702	0.104	0.918
Compound_119	COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C	0.186	0.496	0.009	0.191	0.201	0.171	0.023	0.037	0.059	0.003	0.154
Compound_120	ClCCN(P1(=O)NCCCO1)CCCl	0.053	0.199	0.029	0.36	0.406	0.12	0.001	0.987	0.872	0.038	0.087
Compound_121	O=C(N[C@H](C(C[C@H](Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)N(Cc1csc(n1)C(C)C)C)O)Cc1ccccc1)OCc1cncs1	0.549	0.652	0.006	0.446	0.402	0.784	0.988	0.953	0.058	0.553	0.613
Compound_122	CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1	0.106	0.688	0.091	0.346	0.448	0.683	0.974	0.017	0.306	0.459	0.385
Compound_123	OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N	0.952	0.295	0.239	0.475	0.72	0.095	0.959	0.35	0.139	0.002	0.872
Compound_124	Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N	0.053	0.315	0.01	0.063	0.094	0.128	0.001	0.016	0.058	0.005	0.201
Compound_125	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.959	1.0	0.555	1.0	0.715	0.914	0.008	0.016	0.078	0.016	0.051
Compound_126	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C	0.956	1.0	0.011	0.98	0.683	0.918	0.008	0.044	0.062	0.016	0.122
Compound_127	OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(=O)[nH]c1=O	0.931	0.289	0.118	0.377	0.782	0.245	0.981	0.083	0.17	0.016	0.931
Compound_128	CNCC(C1(O)CCCCC1)c1ccc(cc1)O	0.035	0.4	0.004	0.263	0.337	0.549	0.014	0.015	0.146	0.001	0.052
Compound_129	NCC(C1(O)CCCCC1)c1ccc(cc1)OC	0.056	0.413	0.019	0.424	0.183	0.821	0.038	0.017	0.262	0.002	0.122
Compound_130	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.31	0.358	0.498	0.573	0.728	0.645	0.593	0.964	0.748	0.215	0.727
Compound_131	N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.318	0.308	0.516	0.594	0.728	0.646	0.636	0.952	0.685	0.316	0.678
Compound_132	N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.356	0.511	0.441	0.638	0.776	0.651	0.763	0.874	0.784	0.508	0.736
Compound_133	N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.444	0.602	0.541	0.587	0.783	0.65	0.773	0.953	0.789	0.355	0.643
Compound_134	NCC(COc1ccc(cc1)CC(=O)N)O	0.013	0.244	0.006	0.283	0.03	0.34	0.002	0.004	0.251	0.0	0.021
Compound_135	Nc1nnc(c(n1)N)c1cccc(c1Cl)Cl	0.053	0.808	0.947	0.814	0.093	0.098	0.054	0.127	0.933	0.075	0.249
Compound_136	COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC	0.653	0.81	0.467	0.331	0.871	0.701	0.988	0.206	0.734	0.213	0.807
Compound_137	ClCCNP1(=O)OCCCN1CCCl	0.053	0.278	0.16	0.356	0.397	0.124	0.001	0.994	0.8	0.049	0.087
Compound_138	Clc1[nH]c(=O)c(cc1Cl)Cl	0.572	0.508	0.285	0.543	0.689	0.362	0.992	0.101	0.883	0.492	0.541
Compound_139	CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC	0.657	0.415	0.921	0.573	0.462	0.308	0.046	0.043	0.121	0.879	0.294
Compound_140	O=c1cc(C)[nH]c(n1)C(C)C	0.399	0.355	0.501	0.464	0.321	0.029	0.022	0.097	0.776	0.136	0.163
Compound_141	CN(C(=O)C(=O)N(N(C(=O)C)C)c1ccccc1)C	0.312	0.43	0.342	0.511	0.112	0.161	0.45	0.012	0.35	0.502	0.28
Compound_142	O=N(=O)N=C1NCCN1Cc1ccc(nc1)Cl	0.137	0.428	0.524	0.458	0.07	0.461	0.001	0.055	0.058	0.012	0.289
Compound_143	CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C	0.551	0.381	0.068	0.458	0.12	0.305	0.004	0.394	0.454	0.339	0.166
Compound_144	Cc1cc(C)nc(n1)Nc1ccccc1	0.909	0.782	0.976	0.651	0.482	0.832	0.139	0.99	0.231	0.335	0.365
Compound_145	OC(=O)C(C(C(F)(F)F)(F)F)(F)F	0.69	0.014	0.218	0.664	0.37	0.017	0.948	0.924	0.163	0.354	0.918
Compound_146	OC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.7	0.014	0.248	0.79	0.353	0.018	0.899	0.899	0.132	0.354	0.918
Compound_147	OC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	0.795	0.014	0.248	0.812	0.318	0.023	0.86	0.873	0.1	0.354	0.918
Compound_148	OC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.833	0.014	0.248	0.812	0.316	0.021	0.928	0.873	0.091	0.354	0.918
Compound_149	OC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.887	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_150	OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.887	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_151	OC(=O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.887	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_152	CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.284	0.221	0.617	0.695	0.19	0.099	0.377	0.886	0.284	0.474	0.799
Compound_153	OC(=O)C=C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.82	0.113	0.183	0.645	0.843	0.203	0.996	0.632	0.208	0.895	0.96
Compound_154	OC(=O)/C=C(/C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)\F	0.885	0.113	0.183	0.645	0.877	0.261	0.998	0.632	0.209	0.895	0.96
Compound_155	CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)O	0.511	0.809	0.92	0.376	0.748	0.89	0.932	0.652	0.721	0.136	0.703
Compound_156	CNC(=CN(=O)=O)NCCS(=O)Cc1ccc(o1)CN(C)C	0.068	0.466	0.019	0.21	0.103	0.339	0.001	0.546	0.367	0.652	0.566
Compound_157	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(=O)(C)C	0.071	0.546	0.001	0.245	0.18	0.363	0.001	0.012	0.345	0.054	0.578
Compound_158	COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F	0.38	0.241	0.036	0.266	0.422	0.663	0.056	0.925	0.408	0.022	0.486
Compound_159	CC(Nc1nc(NC(C)C)nc(n1)Cl)C	0.343	0.212	0.744	0.472	0.052	0.088	0.0	0.054	0.582	0.263	0.042
Compound_160	CCC[C@H]([C@@]1(CC)C(=O)NC(=NC1=O)S)C	0.152	0.448	0.015	0.304	0.084	0.338	0.003	0.127	0.424	0.831	0.367
Compound_161	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.624	0.591	0.09	0.251	0.175	0.158	0.003	0.393	0.042	0.028	0.3
Compound_162	O=C1C=C(C)OS(=O)(=O)N1	0.442	0.486	0.458	0.448	0.087	0.048	0.626	0.956	0.214	0.521	0.414
Compound_163	CN[C@H]([C@@H](c1ccccc1)O)C	0.002	0.183	0.036	0.131	0.002	0.006	0.001	0.008	0.038	0.048	0.087
Compound_164	CCNc1nc(nc(n1)Cl)NC(C#N)(C)C	0.318	0.284	0.561	0.462	0.068	0.105	0.0	0.18	0.511	0.399	0.201
Compound_165	CNC(=O)CSP(=S)(OC)OC	0.098	0.059	0.456	0.364	0.052	0.022	0.006	0.376	0.43	0.353	0.469
Compound_166	COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1	0.081	0.221	0.003	0.115	0.022	0.006	0.007	0.001	0.384	0.011	0.038
Compound_167	OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.02	0.426	0.023	0.063	0.303	0.647	0.006	0.069	0.154	0.21	0.212
Compound_168	CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CCCC2	0.28	0.658	0.083	0.525	0.338	0.689	0.983	0.022	0.498	0.121	0.327
Compound_169	CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C(/C(=O)O)\Cc1cccs1	0.636	0.737	0.183	0.408	0.413	0.824	0.634	0.312	0.376	0.907	0.087
Compound_170	O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C	0.404	0.398	0.536	0.467	0.425	0.743	0.045	0.285	0.345	0.267	0.436
Compound_171	COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC	0.56	0.637	0.406	0.572	0.733	0.651	0.881	0.334	0.401	0.789	0.918
Compound_172	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.618	0.647	0.109	0.147	0.171	0.178	0.003	0.389	0.043	0.014	0.282
Compound_173	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC	0.049	0.456	0.177	0.063	0.076	0.455	0.018	0.005	0.368	0.022	0.12
Compound_174	CC[C@H](NCCN[C@H](CO)CC)CO	0.002	0.065	0.073	0.135	0.025	0.004	0.0	0.012	0.032	0.083	0.073
Compound_175	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.956	1.0	0.03	0.986	0.683	0.918	0.008	0.051	0.058	0.017	0.056
Compound_176	CCCCCCCCCCN(=O)(C)C	0.938	0.509	0.049	0.61	0.051	0.529	0.02	0.9	0.914	0.15	0.5
Compound_177	O[C@H](C[C@H](CC(=O)O)O)C=Cc1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C	0.68	0.622	0.774	0.49	0.566	0.898	0.259	0.873	0.347	0.91	0.64
Compound_178	Clc1cccc(c1)C(=O)C(NC(C)(C)C)C	0.053	0.125	0.171	0.339	0.027	0.098	0.002	0.042	0.243	0.873	0.295
Compound_179	CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)c1nc2c(n1C)cccc2	0.379	0.855	0.264	0.642	0.831	0.821	0.998	0.931	0.503	0.651	0.2
Compound_180	COc1c(CC=C(CCC(=O)O)C)c(O)c2c(c1C)COC2=O	0.716	0.712	0.884	0.476	0.855	0.93	0.993	0.919	0.361	0.927	0.964
Compound_181	N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(CS(=O)(=O)c1ccc(cc1)F)(O)C	0.575	0.506	0.903	0.711	0.824	0.53	0.855	0.957	0.406	0.674	0.453
Compound_182	OS(=O)(=O)NC1CCCCC1	0.141	0.176	0.105	0.241	0.087	0.34	0.002	0.481	0.241	0.047	0.402
Compound_183	OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.241	0.573	0.015	0.373	0.902	0.708	0.067	0.221	0.376	0.074	0.35
Compound_184	COC(=O)C1C(CC2N(C1CC2)C)OC(=O)c1ccccc1	0.181	0.631	0.014	0.184	0.014	0.105	0.039	0.072	0.058	0.058	0.193
Compound_185	Clc1cccc(c1)N1CCNCC1	0.176	0.388	0.071	0.236	0.279	0.098	0.009	0.769	0.44	0.006	0.035
Compound_186	FC(c1cccc(c1)N1CCNCC1)(F)F	0.142	0.414	0.048	0.336	0.098	0.061	0.165	0.285	0.368	0.002	0.128
Compound_187	CC(Cc1ccccc1)N	0.094	0.116	0.373	0.39	0.006	0.123	0.01	0.01	0.694	0.407	0.022
Compound_188	CN1C2CCC1C(C(C2)OC(=O)c1ccccc1)C(=O)O	0.094	0.521	0.011	0.189	0.018	0.114	0.035	0.038	0.035	0.074	0.11
Compound_189	C/C=C\1/N(C)C(CC1(c1ccccc1)c1ccccc1)C	0.152	0.692	0.072	0.338	0.174	0.702	0.183	0.645	0.331	0.015	0.5
Compound_190	CNC1(CCCCC1=O)c1ccccc1Cl	0.219	0.206	0.329	0.468	0.101	0.098	0.045	0.322	0.058	0.159	0.594
Compound_191	CNC(C(=O)c1ccc(cc1)C)C	0.032	0.123	0.445	0.312	0.005	0.084	0.002	0.097	0.224	0.556	0.156
Compound_192	CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C	0.29	0.561	0.102	0.177	0.056	0.389	0.015	0.122	0.069	0.03	0.516
Compound_193	CN[C@H](Cc1ccccc1)C	0.023	0.121	0.333	0.257	0.004	0.068	0.003	0.011	0.379	0.245	0.017
Compound_194	CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2	0.053	0.869	0.118	0.103	0.595	0.573	0.962	0.054	0.766	0.085	0.087
Compound_195	CNCC[C@H](c1ccccc1)Oc1ccccc1C	0.028	0.376	0.038	0.192	0.08	0.389	0.101	0.031	0.136	0.002	0.046
Compound_196	OCc1cc(ccc1O)C(CNC(C)(C)C)O	0.011	0.382	0.002	0.036	0.014	0.106	0.001	0.007	0.074	0.004	0.023
Compound_197	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC	0.115	0.449	0.036	0.092	0.466	0.391	0.055	0.02	0.385	0.021	0.139
Compound_198	OC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2	0.084	0.526	0.013	0.112	0.419	0.407	0.032	0.005	0.37	0.133	0.218
Compound_199	C1CN2C(=N[C@H](C2)c2ccccc2)S1	0.084	0.466	0.539	0.509	0.018	0.339	0.052	0.036	0.349	0.646	0.087
Compound_200	CCC(C(=O)OC1CC(O)C=C2C1C(CCC(CC(CC(=O)O)O)O)C(C=C2)C)C	0.901	0.837	0.167	0.371	0.935	0.597	0.252	0.969	0.296	0.96	0.253
Compound_201	CN(CC(CN1c2ccccc2CCc2c1cccc2)C)C	0.053	0.772	0.022	0.057	0.663	0.58	0.981	0.01	0.188	0.865	0.24
Compound_202	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cc(F)c(nc1=O)N)C	0.689	0.366	0.126	0.482	0.264	0.02	0.045	0.32	0.525	0.03	0.549
Compound_203	OCC(C(=O)Nc1c(I)c(C(=O)N(CC(CO)O)C)c(c(c1I)C(=O)N(CC(CO)O)C)I)CO	0.04	0.519	0.012	0.5	0.115	0.288	0.021	0.01	0.336	0.01	0.23
Compound_204	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C	0.952	0.98	0.023	0.924	0.947	0.865	0.961	0.904	0.235	0.999	0.918
Compound_205	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.315	0.659	0.207	0.614	0.151	0.696	0.205	0.941	0.44	0.057	0.106
Compound_206	OC(=O)CNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.252	0.183	0.117	0.666	0.366	0.08	0.27	0.861	0.28	0.004	0.646
Compound_207	OC(=O)CN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C	0.317	0.212	0.05	0.587	0.451	0.061	0.806	0.931	0.347	0.093	0.662
Compound_208	CCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O	0.198	0.181	0.059	0.582	0.5	0.074	0.689	0.909	0.258	0.183	0.573
Compound_209	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F	0.955	0.136	0.12	0.521	0.572	0.166	0.985	0.109	0.217	0.72	0.431
Compound_210	FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F	0.959	0.136	0.12	0.521	0.572	0.166	0.985	0.109	0.217	0.72	0.431
Compound_211	OP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.983	0.089	0.117	0.514	0.444	0.126	0.973	0.109	0.097	0.068	0.353
Compound_212	OP(=O)(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.985	0.089	0.117	0.514	0.444	0.126	0.973	0.109	0.097	0.068	0.353
Compound_213	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	0.811	0.891	0.896	0.938	0.571	0.764	0.013	0.711	0.384	0.548	0.71
Compound_214	COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C	0.242	0.642	0.631	0.322	0.109	0.902	0.661	0.569	0.489	0.146	0.372
Compound_215	CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C	0.065	0.342	0.641	0.361	0.022	0.098	0.097	0.047	0.418	0.173	0.184
Compound_216	CNC(=O)Oc1cc(C)c(c(c1)C)SC	0.22	0.692	0.539	0.435	0.166	0.358	0.021	0.884	0.48	0.223	0.276
Compound_217	Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl	0.636	0.779	0.992	0.769	0.093	0.435	0.938	0.087	0.601	0.691	0.543
Compound_218	COCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.388	0.295	0.016	0.297	0.011	0.152	0.002	0.181	0.419	0.057	0.257
Compound_219	CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1	0.235	0.6	0.58	0.457	0.74	0.898	0.247	0.61	0.314	0.088	0.07
Compound_220	N#CCNC(=O)c1cnccc1C(F)(F)F	0.121	0.476	0.152	0.271	0.06	0.057	0.032	0.606	0.501	0.003	0.756
Compound_221	CCCOC(=O)NCCCN(C)C	0.058	0.138	0.004	0.121	0.028	0.052	0.002	0.043	0.377	0.014	0.251
Compound_222	OC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.367	0.137	0.541	0.482	0.093	0.072	0.976	0.133	0.32	0.178	0.217
Compound_223	CC1=NNC(=O)N(C1)/N=C/c1cccnc1	0.183	0.458	0.811	0.383	0.06	0.268	0.001	0.009	0.411	0.005	0.152
Compound_224	O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1	0.435	0.499	0.494	0.448	0.137	0.703	0.002	0.133	0.644	0.016	0.527
Compound_225	CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC	0.89	0.516	0.994	0.722	0.375	0.162	0.997	0.959	0.644	0.884	0.412
Compound_226	COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC	0.891	0.457	0.982	0.748	0.236	0.106	0.997	0.94	0.911	0.776	0.576
Compound_227	CNC(=O)Oc1cc(C)c(c(c1)C)S(=O)C	0.234	0.551	0.608	0.429	0.101	0.332	0.012	0.937	0.48	0.831	0.358
Compound_228	N#CN=C1SCCN1Cc1ccc(nc1)Cl	0.129	0.495	0.329	0.54	0.072	0.413	0.195	0.388	0.332	0.187	0.222
Compound_229	NC(=O)/N=C/1\SCCN1Cc1ccc(nc1)Cl	0.132	0.439	0.427	0.433	0.049	0.346	0.035	0.196	0.299	0.011	0.097
Compound_230	O=C1NCCN1Cc1ccc(nc1)Cl	0.056	0.392	0.042	0.254	0.039	0.196	0.002	0.081	0.225	0.017	0.056
Compound_231	CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N	0.836	0.76	0.684	0.924	0.152	0.829	0.223	0.834	0.579	0.593	0.71
Compound_232	CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1	0.157	0.366	0.145	0.104	0.025	0.225	0.001	0.125	0.627	0.067	0.016
Compound_233	N#CN=C(N(Cc1ccc(nc1)Cl)C)C	0.1	0.345	0.078	0.561	0.031	0.282	0.026	0.126	0.493	0.029	0.099
Compound_234	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl	0.943	0.658	0.994	0.784	0.597	0.898	0.981	0.963	0.533	0.96	0.918
Compound_235	CSc1[nH]nc(c(=O)n1)C(C)(C)C	0.359	0.497	0.243	0.494	0.179	0.14	0.644	0.067	0.474	0.187	0.391
Compound_236	CC(Nc1nc(NC(C)C)nc(n1)O)C	0.558	0.14	0.668	0.401	0.227	0.492	0.0	0.058	0.523	0.416	0.227
Compound_237	O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C	0.434	0.484	0.048	0.321	0.079	0.857	0.002	0.109	0.431	0.138	0.183
Compound_238	O=CNc1ccc(cc1C)C	0.623	0.306	0.937	0.615	0.082	0.485	0.237	0.531	0.781	0.706	0.413
Compound_239	OC(=O)c1ccc(cc1)c1ccccc1c1n[nH]nn1	0.541	0.643	0.755	0.499	0.521	0.848	0.929	0.169	0.378	0.011	0.603
Compound_240	Cn1nnc2c1cccc2	0.409	0.555	0.503	0.464	0.185	0.065	0.941	0.245	0.931	0.641	0.435
Compound_241	OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O	0.952	0.592	0.494	0.53	0.905	0.871	0.979	0.532	0.261	0.091	0.74
Compound_242	OCC(OCn1cnc2c1[nH]c(N)nc2=O)COC(=O)[C@H](C(C)C)N	0.141	0.548	0.094	0.391	0.106	0.126	0.003	0.025	0.169	0.002	0.144
Compound_243	CCN(C(=O)Oc1cccc(c1)[C@@H](N(C)C)C)C	0.205	0.419	0.092	0.398	0.025	0.21	0.015	0.436	0.161	0.026	0.046
Compound_244	CCCCCOC(=O)Nc1nc(=O)n(cc1F)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)C	0.496	0.458	0.009	0.508	0.148	0.216	0.055	0.049	0.538	0.118	0.087
Compound_245	Oc1cccc2c1nn[nH]2	0.487	0.623	0.924	0.683	0.45	0.624	0.94	0.274	0.869	0.355	0.859
Compound_246	C#CCN1CC(=O)N(C1=O)COC(=O)C1C(C1(C)C)C=C(C)C	0.39	0.619	0.217	0.641	0.386	0.298	0.044	0.992	0.364	0.994	0.589
Compound_247	CN(Cc1ccccc1)CC#C	0.357	0.309	0.071	0.053	0.007	0.407	0.009	0.015	0.563	0.663	0.108
Compound_248	CN(CCC(c1ccccn1)c1ccccc1)C	0.05	0.498	0.011	0.152	0.075	0.663	0.002	0.005	0.355	0.001	0.053
Compound_249	NCCCC(Nc1cc(OC)cc2c1nccc2)C	0.053	0.607	0.647	0.259	0.227	0.898	0.002	0.21	0.562	0.009	0.669
Compound_250	COC(=O)NC(C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)CC(C(Cc1ccccc1)NC(=O)C(C(C)(C)C)NC(=O)OC)O	0.619	0.592	0.606	0.578	0.093	0.693	0.882	0.92	0.417	0.762	0.5
Compound_251	NC(c1ccccc1)C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C	0.043	0.135	0.014	0.041	0.368	0.083	0.001	0.212	0.025	0.467	0.064
Compound_252	CC(CN(S(=O)(=O)c1ccc(cc1)N)CC(C(Cc1ccccc1)NC(=O)OC1COC2C1CCO2)O)C	0.563	0.703	0.058	0.374	0.24	0.547	0.211	0.218	0.371	0.204	0.34
Compound_253	COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1OC(=O)C)CCN(C)C	0.662	0.713	0.001	0.079	0.779	0.548	0.03	0.06	0.313	0.14	0.34
Compound_254	CN(CCOC(c1ccccn1)(c1ccccc1)C)C	0.047	0.426	0.008	0.114	0.059	0.234	0.001	0.004	0.402	0.001	0.108
Compound_255	OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F	0.648	0.544	0.143	0.162	0.809	0.423	0.99	0.943	0.579	0.042	0.947
Compound_256	Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F	0.505	0.702	0.654	0.77	0.715	0.898	0.913	0.277	0.777	0.077	0.5
Compound_257	COc1ccc2c(c1OC)C(=O)OC2C1N(C)CCc2c1c(OC)c1c(c2)OCO1	0.584	0.728	0.935	0.123	0.337	0.655	0.416	0.016	0.306	0.017	0.918
Compound_258	CCCC(C(=O)OCC)NC(C(=O)N1C2CCCCC2CC1C(=O)O)C	0.176	0.486	0.147	0.246	0.045	0.059	0.324	0.016	0.373	0.652	0.087
Compound_259	Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C	0.026	0.468	0.044	0.156	0.003	0.037	0.005	0.005	0.807	0.011	0.027
Compound_260	CCOC(=O)CCN(SN(C(=O)ON=C(SC)C)C)Cc1ccccc1	0.238	0.474	0.816	0.635	0.238	0.691	0.656	0.986	0.204	0.904	0.738
Compound_261	CCNc1nc(NC(C)C)nc(n1)SC	0.882	0.09	0.69	0.358	0.057	0.098	0.0	0.023	0.458	0.835	0.515
Compound_262	COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C	0.505	0.663	0.754	0.577	0.275	0.098	0.982	0.865	0.349	0.084	0.18
Compound_263	O=C1C(=CC(=CNOc2ccc(cc2N(=O)=O)N(=O)=O)C=C1Br)Br	0.891	0.652	0.956	0.792	0.807	0.693	0.005	0.993	0.791	0.993	0.912
Compound_264	CNC(=O)Oc1cccc2c1cccc2	0.483	0.8	0.889	0.349	0.176	0.098	0.427	0.996	0.738	0.474	0.263
Compound_265	CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC	0.899	0.859	0.93	0.843	0.833	0.31	0.966	0.993	0.42	0.998	0.492
Compound_266	N#Cc1cc(Cl)c(c(c1)Cl)O	0.936	0.154	0.585	0.685	0.819	0.322	0.986	0.952	0.827	0.933	0.985
Compound_267	COP(=O)(OC=C(Cl)Cl)OC	0.941	0.401	0.765	0.687	0.147	0.172	0.971	0.999	0.058	0.974	0.743
Compound_268	O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1	0.427	0.722	0.765	0.755	0.905	0.898	0.968	0.98	0.397	0.051	0.553
Compound_269	CCOP(=O)(N1CCSC1=O)SC(CC)C	0.378	0.536	0.205	0.601	0.428	0.263	0.877	0.284	0.111	0.56	0.564
Compound_270	COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F	0.59	0.699	0.839	0.543	0.537	0.344	0.556	0.811	0.391	0.021	0.382
Compound_271	OC(=O)c1c(C(=O)O)c(Cl)c(c(c1Cl)Cl)Cl	0.689	0.096	0.379	0.419	0.8	0.602	0.957	0.65	0.483	0.666	0.424
Compound_272	CSC1=N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1	0.271	0.832	0.866	0.79	0.139	0.588	0.976	0.969	0.406	0.06	0.311
Compound_273	NC1=NCCN1Cc1ccc(nc1)Cl	0.095	0.434	0.034	0.423	0.026	0.362	0.005	0.02	0.105	0.025	0.024
Compound_274	CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C	0.739	0.462	0.501	0.432	0.694	0.098	0.065	0.839	0.393	0.012	0.219
Compound_275	C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C	0.153	0.499	0.522	0.396	0.063	0.636	0.127	0.156	0.235	0.058	0.179
Compound_276	CC#Cc1nc(Nc2ccccc2)nc(c1)C	0.952	0.782	0.934	0.634	0.485	0.89	0.139	0.952	0.281	0.335	0.468
Compound_277	COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C	0.566	0.62	0.925	0.75	0.668	0.671	0.982	0.23	0.517	0.696	0.961
Compound_278	COc1cc(OC)cc(c1C(=O)CCCN1CCCC1)OC	0.1	0.516	0.154	0.23	0.162	0.547	0.735	0.049	0.395	0.125	0.266
Compound_279	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl	0.116	0.128	0.013	0.317	0.444	0.096	0.006	0.656	0.03	0.572	0.115
Compound_280	OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.202	0.361	0.088	0.314	0.799	0.298	0.01	0.045	0.286	0.27	0.087
Compound_281	OC(COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C	0.053	0.539	0.046	0.087	0.128	0.036	0.099	0.006	0.313	0.21	0.36
Compound_282	ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl	0.784	0.425	0.864	0.721	0.929	0.359	0.95	0.559	0.288	0.983	0.577
Compound_283	CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1	0.053	0.458	0.001	0.101	0.084	0.227	0.004	0.019	0.248	0.002	0.466
Compound_284	NC(=O)CN1CCCC1=O	0.019	0.256	0.027	0.195	0.017	0.007	0.002	0.005	0.196	0.17	0.209
Compound_285	O=CC[C@H]1C[C@@H](C)[C@H](C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C	0.053	0.709	0.005	0.064	0.792	0.919	0.003	0.755	0.234	0.37	0.573
Compound_286	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F	0.355	0.558	0.009	0.08	0.386	0.606	0.004	0.018	0.249	0.003	0.179
Compound_287	Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C	0.053	0.553	0.338	0.063	0.412	0.862	0.003	0.911	0.517	0.03	0.087
Compound_288	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C	0.972	1.0	0.031	0.872	0.905	0.898	0.002	0.929	0.022	0.997	0.275
Compound_289	O=N(=Nc1ccccc1)c1ccccc1	0.986	0.355	0.904	0.62	0.591	0.898	0.999	0.989	0.966	0.998	0.87
Compound_290	CC(=O)CC(c1c(O)oc2c(c1=O)cccc2)c1ccc(cc1)Cl	0.667	0.303	0.537	0.494	0.57	0.394	0.956	0.719	0.37	0.803	0.282
Compound_291	CC(=O)CC(c1c(O)oc2c(c1=O)cccc2)c1ccco1	0.653	0.399	0.475	0.541	0.02	0.131	0.95	0.605	0.361	0.67	0.216
Compound_292	CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C	0.952	0.671	0.248	0.876	0.288	0.199	0.937	0.912	0.397	0.012	0.642
Compound_293	OC(=O)c1ccccc1C(=O)Nc1cccc2c1cccc2	0.743	0.743	0.813	0.609	0.793	0.862	0.988	0.641	0.545	0.368	0.751
Compound_294	Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(=O)=O	0.995	0.806	0.938	0.77	0.593	0.804	0.975	0.992	0.36	0.999	0.988
Compound_295	CCCN(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)CCC	0.646	0.308	0.002	0.297	0.474	0.52	0.894	0.294	0.258	0.089	0.426
Compound_296	COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O	0.517	0.569	0.303	0.694	0.029	0.173	0.514	0.087	0.432	0.491	0.254
Compound_297	COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC	0.451	0.547	0.451	0.433	0.093	0.098	0.877	0.029	0.656	0.185	0.627
Compound_298	O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C	0.939	0.678	0.668	0.637	0.72	0.448	0.983	0.688	0.449	0.301	0.672
Compound_299	Cn1c2nccnc2c(=O)n(c1=O)C	0.079	0.397	0.07	0.3	0.245	0.113	0.0	0.009	0.765	0.006	0.058
Compound_300	C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O	0.408	0.588	0.31	0.34	0.295	0.346	0.002	0.152	0.555	0.445	0.368
Compound_301	Nc1nc(=O)n(cc1F)[C@@H]1CS[C@@H](O1)CO	0.283	0.12	0.035	0.429	0.327	0.098	0.025	0.577	0.237	0.001	0.087
Compound_302	CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1	0.755	0.836	0.643	0.877	0.169	0.898	0.1	0.922	0.511	0.146	0.263
Compound_303	CN=C(NN(=O)=O)NCC1COCC1	0.135	0.272	0.115	0.357	0.039	0.396	0.001	0.319	0.261	0.13	0.5
Compound_304	CN(C(=O)Nc1ccccc1)C	0.921	0.204	0.871	0.606	0.163	0.158	0.249	0.419	0.662	0.278	0.065
Compound_305	COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C	0.225	0.562	0.099	0.497	0.028	0.307	0.805	0.887	0.379	0.209	0.3
Compound_306	COP(=O)(OC1=C(Cl)C2C1CC=C2)OC	0.812	0.667	0.727	0.745	0.538	0.107	0.998	0.987	0.38	0.957	0.716
Compound_307	CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC	0.986	0.714	0.989	0.71	0.895	0.194	0.993	0.517	0.058	0.591	0.649
Compound_308	CCC(Nc1c(cc(c(c1N(=O)=O)C)C)N(=O)=O)CC	0.748	0.331	0.932	0.446	0.652	0.069	0.009	0.377	0.612	0.98	0.822
Compound_309	CCCOCCN(c1c(CC)cccc1CC)C(=O)CCl	0.89	0.747	0.681	0.703	0.945	0.134	0.999	0.985	0.551	0.847	0.637
Compound_310	C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl	0.783	0.796	0.679	0.709	0.582	0.364	0.993	0.967	0.435	0.847	0.262
Compound_311	Nc1c(F)cnc(=O)[nH]1	0.08	0.353	0.174	0.46	0.092	0.017	0.007	0.072	0.756	0.012	0.152
Compound_312	COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.053	0.656	0.317	0.257	0.726	0.861	0.997	0.014	0.368	0.2	0.71
Compound_313	CN1CCCCC1C(=O)Nc1c(C)cccc1C	0.059	0.416	0.011	0.137	0.01	0.012	0.0	0.003	0.164	0.016	0.009
Compound_314	O=C1NCC(O1)COc1cc(C)cc(c1)C	0.068	0.255	0.858	0.356	0.058	0.068	0.065	0.925	0.424	0.013	0.067
Compound_315	C=CCOc1ccccc1OCC(CNC(C)C)O	0.011	0.24	0.014	0.12	0.052	0.012	0.005	0.05	0.279	0.025	0.044
Compound_316	NC[C@H](CC(=O)O)CC(C)C	0.01	0.057	0.038	0.152	0.026	0.004	0.0	0.007	0.049	0.0	0.011
Compound_317	Cc1cccc(c1)N(C(=S)Oc1ccc2c(c1)cccc2)C	0.722	0.791	0.773	0.653	0.303	0.991	0.08	0.894	0.687	0.999	0.087
Compound_318	NS(=O)(=O)Cc1noc2c1cccc2	0.517	0.475	0.664	0.377	0.303	0.796	0.23	0.676	0.41	0.003	0.457
Compound_319	O=C1NC(c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl	0.053	0.512	0.028	0.136	0.46	0.671	0.018	0.002	0.362	0.415	0.311
Compound_320	OC[C@@H]1CC[C@@H](O1)n1cnc2c1[nH]cnc2=O	0.318	0.569	0.028	0.345	0.107	0.177	0.002	0.079	0.059	0.011	0.087
Compound_321	OC(=O)C[C@@H](C[C@@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O	0.767	0.593	0.928	0.706	0.864	0.689	0.209	0.854	0.102	0.225	0.108
Compound_322	O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F	0.286	0.577	1.0	0.488	0.384	0.716	0.874	0.916	0.281	0.236	0.409
Compound_323	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C	0.952	0.846	0.044	0.796	0.905	0.645	0.1	0.982	0.364	0.975	0.239
Compound_324	OC1CCC(O)C(O)CC2(O)CC(O)C(C(O2)CC(C=CC=CC=CC=CCCC=CC=CC(C(C(C(OC(=O)CC(CC(C1)O)O)C)C)O)C)OC1OC(C)C(C(C1O)N)O)C(=O)O	0.162	0.754	0.007	0.166	0.835	0.721	0.005	0.955	0.058	0.156	0.766
Compound_325	CCCNC(C(=O)Nc1ccccc1C)C	0.053	0.338	0.114	0.15	0.036	0.014	0.001	0.012	0.352	0.346	0.087
Compound_326	Fc1cccc(c1Cn1nnc(c1)C(=O)N)F	0.523	0.289	0.341	0.345	0.155	0.098	0.632	0.148	0.561	0.007	0.219
Compound_327	CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C	0.053	0.383	0.063	0.143	0.133	0.499	0.029	0.009	0.292	0.028	0.258
Compound_328	NC(=O)C1CCCN1	0.007	0.315	0.002	0.14	0.013	0.007	0.0	0.003	0.201	0.004	0.147
Compound_329	CC(C12CC3CC(C2)CC(C1)C3)N	0.321	0.264	0.051	0.278	0.215	0.599	0.025	0.014	0.058	0.919	0.087
Compound_330	CCCCN(CCCC)CCCC	0.299	0.248	0.049	0.105	0.028	0.08	0.01	0.405	0.774	0.951	0.442
Compound_331	CCCCCC(N)C	0.158	0.025	0.1	0.412	0.014	0.059	0.002	0.071	0.777	0.682	0.087
Compound_332	NC(=O)C1CCNCC1	0.013	0.121	0.003	0.164	0.002	0.002	0.0	0.007	0.224	0.001	0.023
Compound_333	O=C(OC(C)(C)C)OC(=O)OC(C)(C)C	0.758	0.037	0.057	0.525	0.102	0.036	0.899	0.777	0.715	0.266	0.373
Compound_334	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C	0.417	0.334	0.6	0.264	0.195	0.58	0.022	0.488	0.382	0.161	0.5
Compound_335	CCOC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1	0.535	0.667	0.24	0.615	0.337	0.582	0.79	0.142	0.347	0.024	0.936
Compound_336	CCOC(=O)C1(C)CC(=NN1c1ccc(cc1Cl)Cl)C(=O)OCC	0.593	0.695	0.25	0.665	0.558	0.575	0.966	0.789	0.406	0.983	0.697
Compound_337	OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl	0.951	0.879	0.874	0.87	0.092	0.91	0.96	0.681	0.289	0.038	0.45
Compound_338	CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.952	0.848	0.921	0.787	0.961	0.739	0.995	0.994	0.511	0.99	0.956
Compound_339	C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C	0.82	0.252	0.607	0.397	0.051	0.647	0.98	0.326	0.416	0.75	0.536
Compound_340	O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.85	0.636	0.15	0.616	0.692	0.655	0.675	0.647	0.403	0.878	0.386
Compound_341	ClC=CCON=C(C1=C(O)CC(CC1=O)C1CCOCC1)CC	0.77	0.499	0.039	0.56	0.88	0.894	0.844	0.858	0.449	0.494	0.806
Compound_342	COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C	0.435	0.428	0.08	0.319	0.173	0.609	0.172	0.416	0.39	0.317	0.595
Compound_343	COCn1nnc2c1cccc2	0.488	0.523	0.843	0.554	0.238	0.139	0.799	0.416	0.778	0.132	0.384
Compound_344	OC(=O)c1ccc2c(c1)nn[nH]2	0.157	0.488	0.679	0.396	0.44	0.562	0.869	0.182	0.724	0.029	0.721
Compound_345	Oc1cnn[nH]1	0.565	0.26	0.568	0.421	0.541	0.638	0.006	0.095	0.901	0.088	0.467
Compound_346	C/C=C/C(=O)N(C(C(=O)N(C)C)CC)CC	0.149	0.118	0.468	0.58	0.167	0.031	0.022	0.503	0.384	0.589	0.421
Compound_347	S=c1sc2c([nH]1)cccc2	0.683	0.492	0.896	0.481	0.524	0.357	0.97	0.347	0.692	0.993	0.782
Compound_348	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.959	1.0	0.015	0.889	0.588	0.933	0.006	0.078	0.031	0.142	0.071
Compound_349	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.961	1.0	0.005	0.967	0.572	0.884	0.002	0.011	0.037	0.017	0.056
Compound_350	CN(C1C(=O)C(=C(C2(C1CC1Cc3c(C(=C1C2=O)O)c(O)ccc3N(C)C)O)O)C(=O)N)C	0.536	0.718	0.005	0.127	0.451	0.618	0.038	0.045	0.275	0.032	0.175
Compound_351	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1	0.074	0.471	0.009	0.275	0.613	0.431	0.02	0.484	0.063	0.841	0.109
Compound_352	CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1	0.633	0.634	0.757	0.765	0.586	0.653	0.906	0.872	0.484	0.62	0.731
Compound_353	Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C	0.598	0.483	0.237	0.587	0.419	0.678	0.803	0.8	0.411	0.193	0.523
Compound_354	OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C	0.053	0.659	0.026	0.142	0.072	0.098	0.001	0.008	0.337	0.142	0.374
Compound_355	CSc1[nH]c2c(n1)cc(c(c2)Cl)Oc1cccc(c1Cl)Cl	0.589	0.499	0.879	0.643	0.683	0.669	0.431	0.651	0.489	0.93	0.952
Compound_356	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C	0.053	0.709	0.004	-0.011	0.438	0.647	0.009	0.073	0.188	0.027	0.124
Compound_357	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CCC2=CC(=O)CCC12C)F	0.971	1.0	0.073	0.974	0.538	0.868	0.01	0.012	0.098	0.193	0.029
Compound_358	CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.971	1.0	0.817	1.0	0.655	0.906	0.033	0.024	0.143	0.193	0.029
Compound_359	CO[C@H]([C@H](C=C(C=C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1	0.559	0.542	0.495	0.349	0.138	0.201	0.019	0.904	0.407	0.152	0.387
Compound_360	COC(C(C=C(C=CC1NC(=O)C(NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)Cc1ccccc1)C)C)Cc1ccccc1	0.763	0.535	0.362	0.329	0.225	0.412	0.263	0.9	0.408	0.338	0.436
Compound_361	COC(C(C=C(C=CC1NC(=O)C(NC(=O)C(C)C(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)Cc1ccc(cc1)O)C)C)Cc1ccccc1	0.81	0.525	0.375	0.335	0.577	0.66	0.066	0.902	0.407	0.381	0.423
Compound_362	CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)C(=CC)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C(=O)O)\C)C)Cc1ccccc1	0.636	0.488	0.037	0.35	0.158	0.632	0.017	0.776	0.404	0.019	0.35
Compound_363	NC(=NC(=O)N)N	0.374	0.141	0.204	0.331	0.234	0.02	0.001	0.198	0.597	0.039	0.296
Compound_364	CN(=O)(CCC(c1ccccn1)c1ccccc1)C	0.066	0.5	0.181	0.496	0.111	0.733	0.001	0.257	0.349	0.0	0.408
Compound_365	Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N	0.052	0.282	0.028	0.113	0.139	0.215	0.002	0.007	0.194	0.006	0.087
Compound_366	Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N	0.12	0.297	0.022	0.114	0.12	0.17	0.157	0.017	0.246	0.195	0.311
Compound_367	Clc1ccc(cc1)S(=O)(=O)N	0.369	0.337	0.003	0.167	0.277	0.663	0.616	0.005	0.296	0.274	0.24
Compound_368	Clc1ccccc1S(=O)(=O)N	0.236	0.39	0.018	0.205	0.277	0.518	0.616	0.008	0.374	0.643	0.319
Compound_369	O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O	0.956	0.876	0.06	0.3	0.937	0.873	0.339	0.974	0.058	0.985	0.09
Compound_370	CCCCOc1ccc(cc1)OCCCN1CCOCC1	0.053	0.4	0.155	0.304	0.299	0.355	0.245	0.934	0.058	0.106	0.087
Compound_371	c1ccc2c(c1)Cc1ccccc1C1N2CCNC1	0.165	0.439	0.007	0.24	0.416	0.444	0.058	0.036	0.377	0.01	0.12
Compound_372	CN1(=O)CCN2C(C1)c1ccccc1Cc1c2cccc1	0.278	0.679	0.087	0.477	0.54	0.653	0.004	0.127	0.495	0.006	0.368
Compound_373	CCN(=O)(CC(=O)Nc1c(C)cccc1C)CC	0.057	0.51	0.689	0.446	0.036	0.056	0.001	0.023	0.371	0.061	0.419
Compound_374	C1CNC(C1)c1cccnc1	0.04	0.278	0.03	0.345	0.015	0.296	0.0	0.026	0.477	0.011	0.03
Compound_375	CC(Cc1ccccc1)NCC#C	0.033	0.179	0.018	0.204	0.006	0.224	0.003	0.005	0.439	0.059	0.112
Compound_376	N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21	0.989	0.97	0.026	0.618	0.974	0.888	0.24	0.95	0.3	0.136	0.378
Compound_377	CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=O)NC1=O	0.278	0.149	0.674	0.527	0.316	0.835	0.249	0.946	0.199	0.005	0.475
Compound_378	OC[C@H]1O[C@H](C[C@@H]1N=N#N)n1cc(C)c(=O)[nH]c1=O	0.055	0.104	0.005	0.16	0.093	0.122	0.01	0.003	0.111	0.032	0.087
Compound_379	OCC(CCn1cnc2c1nc(N)[nH]c2=O)CO	0.175	0.49	0.014	0.225	0.1	0.167	0.001	0.004	0.061	0.0	0.302
Compound_380	CC([C@@H]1CC[C@H](CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C	0.072	0.392	0.022	0.175	0.038	0.052	0.11	0.011	0.362	0.113	0.01
Compound_381	CCC1(CCCCN(C1)C)c1cccc(c1)O	0.089	0.394	0.15	0.107	0.258	0.159	0.003	0.166	0.235	0.008	0.519
Compound_382	FC([C@@]1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F	0.728	0.595	0.954	0.726	0.734	0.898	0.567	0.989	0.353	0.568	0.721
Compound_383	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2	0.129	0.709	0.025	0.228	0.626	0.693	0.14	0.313	0.058	0.011	0.748
Compound_384	Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C	0.952	0.415	0.095	0.382	0.823	0.945	0.965	0.608	0.058	0.996	0.762
Compound_385	CC(N1CCCCC1)COc1ccccc1Cc1ccccc1	0.112	0.382	0.201	0.173	0.126	0.443	0.0	0.172	0.414	0.29	0.247
Compound_386	NCCc1ccc(c(c1)O)O	0.29	0.143	0.139	0.385	0.161	0.081	0.005	0.758	0.058	0.001	0.047
Compound_387	CCCCN1CCCCC1/C(=N/c1c(C)cccc1C)/O	0.23	0.477	0.016	0.089	0.049	0.037	0.031	0.012	0.371	0.083	0.009
Compound_388	OCC(CN1CCN(CC1)c1ccccc1)O	0.06	0.386	0.294	0.088	0.143	0.062	0.005	0.012	0.312	0.025	0.213
Compound_389	COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(=O)(C)C	0.317	0.562	0.045	0.663	0.287	0.454	0.023	0.373	0.077	0.008	0.405
Compound_390	OC(=O)C1(CCCCC1)CC(=O)O	0.68	0.119	0.14	0.119	0.19	0.091	0.501	0.035	0.425	0.1	0.093
Compound_391	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)N(=O)=O)O	0.945	0.71	0.993	0.837	0.665	0.898	0.754	0.988	0.46	0.999	0.918
Compound_392	CCCCOc1ccc(cc1)CC(=O)NO	0.106	0.4	0.498	0.372	0.106	0.961	0.071	0.092	0.339	0.021	0.087
Compound_393	CN(CCC=C1c2cc(ccc2OCc2c1cccc2)CC(=O)O)C	0.208	0.57	0.001	0.169	0.589	0.706	0.062	0.018	0.171	0.163	0.112
Compound_394	CCC(=O)OC(C(C)C)OP(=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)O)C1CCCCC1)CCCCc1ccccc1	0.423	0.467	0.095	0.292	0.539	0.543	0.694	0.917	0.279	0.509	0.256
Compound_395	Clc1ccc2c(c1)C(=NCC(=O)N2C)C1=CCCCC1	0.785	0.624	0.973	0.665	0.621	0.871	0.928	0.649	0.91	0.359	0.457
Compound_396	Oc1ncnc2c1cn[nH]2	0.086	0.521	0.987	0.499	0.552	0.654	0.001	0.745	0.86	0.231	0.523
Compound_397	CCNC(=O)c1ccc(cc1)OC	0.09	0.275	0.681	0.392	0.004	0.853	0.004	0.005	0.482	0.002	0.031
Compound_398	CCOc1cc(ccc1C(=O)O)CC(=O)NC(c1ccccc1N1CCCCC1)CC(C)C	0.271	0.78	0.006	0.377	0.284	0.838	0.985	0.923	0.341	0.632	0.262
Compound_399	COc1cc2nc(nc(c2cc1OC)N)N(CCCNC(=O)C1CCCO1)C	0.13	0.634	0.0	0.12	0.229	0.646	0.006	0.836	0.434	0.341	0.874
Compound_400	CC12CC3CC(C1)(C)CC(C2)(C3)N	0.375	0.304	0.071	0.266	0.116	0.519	0.02	0.019	0.316	0.021	0.068
Compound_401	O=NN(c1ccccc1)c1ccccc1	0.924	0.355	0.746	0.533	0.579	0.927	0.996	0.429	0.583	0.998	0.87
Compound_402	O=NN1CCNCC1	0.04	0.269	0.028	0.289	0.007	0.015	0.0	0.063	0.416	0.01	0.193
Compound_403	O=NN(c1ccccc1)C	0.904	0.195	0.74	0.508	0.088	0.519	0.855	0.27	0.511	0.986	0.652
Compound_404	Clc1ccc(cc1)C(=O)c1ccccc1	0.902	0.579	0.636	0.634	0.552	0.902	0.949	0.714	0.557	0.996	0.976
Compound_405	OC(=O)COCCN1(=O)CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.029	0.487	0.022	0.184	0.387	0.768	0.008	0.012	0.174	0.338	0.388
Compound_406	Clc1ccc(cc1)C(c1ccccc1)N1CCNCC1	0.024	0.339	0.016	0.156	0.136	0.776	0.006	0.099	0.245	0.004	0.03
Compound_407	O=C(c1ccc(cc1)Cl)NCCC(=O)O	0.024	0.17	0.076	0.092	0.049	0.253	0.041	0.014	0.264	0.002	0.068
Compound_408	COc1ccc(cc1)C(C1(O)CCCCC1)CN(=O)(C)C	0.091	0.478	0.021	0.573	0.346	0.946	0.039	0.26	0.252	0.008	0.351
Compound_409	OC(=O)Cc1ccccc1Nc1c(Cl)cc(cc1Cl)O	0.164	0.464	0.099	0.341	0.942	0.728	0.992	0.01	0.448	0.048	0.415
Compound_410	NCC1CCCCC1(O)c1cccc(c1)OC	0.108	0.433	0.042	0.445	0.152	0.122	0.064	0.024	0.092	0.003	0.143
Compound_411	COc1cc(N)c(cc1C(=O)NCC1CCCN1(=O)CC)S(=O)(=O)CC	0.149	0.476	0.789	0.426	0.475	0.429	0.055	0.153	0.387	0.037	0.462
Compound_412	CNCCC(c1ccccn1)c1ccccc1	0.039	0.444	0.082	0.275	0.049	0.487	0.0	0.076	0.475	0.003	0.056
Compound_413	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(=O)(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC	0.073	0.732	0.0	0.421	0.44	0.653	0.003	0.182	0.262	0.338	0.5
Compound_414	O=NN(C)C	0.516	0.089	0.405	0.465	0.155	0.094	0.065	0.837	0.803	0.98	0.677
Compound_415	CN(N=O)CC	0.17	0.067	0.206	0.432	0.024	0.095	0.011	0.708	0.659	0.604	0.639
Compound_416	CCN(N=O)CC	0.137	0.101	0.206	0.442	0.014	0.059	0.011	0.708	0.742	0.897	0.639
Compound_417	O=NN1CCCCC1	0.127	0.257	0.167	0.455	0.011	0.266	0.004	0.921	0.765	0.375	0.274
Compound_418	CCCN(N=O)CCC	0.091	0.132	0.15	0.501	0.017	0.098	0.006	0.86	0.755	0.934	0.648
Compound_419	O=NN(S(=O)(=O)c1ccc(cc1)C)C	0.339	0.247	0.76	0.471	0.203	0.208	0.65	0.178	0.394	0.459	0.355
Compound_420	CCCCN(N=O)CCCC	0.122	0.135	0.164	0.519	0.034	0.201	0.005	0.969	0.807	0.967	0.662
Compound_421	CC(N(=O)(CC#C)C)Cc1ccccc1	0.038	0.435	0.155	0.495	0.02	0.632	0.002	0.198	0.42	0.011	0.472
Compound_422	CON=C(c1ccccc1COc1ccccc1C)C(=O)O	0.214	0.714	0.141	0.317	0.628	0.646	0.996	0.087	0.157	0.485	0.789
Compound_423	CC(Cc1cccc(c1)C(F)(F)F)N	0.202	0.153	0.488	0.483	0.033	0.146	0.2	0.338	0.455	0.128	0.057
Compound_424	Clc1ccccc1N1CCNCC1	0.134	0.44	0.068	0.248	0.093	0.15	0.004	0.848	0.521	0.014	0.034
Compound_425	CCN(C(Cc1cccc(c1)C(F)(F)F)C)N=O	0.103	0.348	0.328	0.609	0.045	0.479	0.496	0.96	0.269	0.298	0.557
Compound_426	CN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.053	0.523	0.127	0.055	0.193	0.855	0.001	0.639	0.457	0.007	0.087
Compound_427	CN(c1ccc(cc1)Cl)C	0.956	0.371	0.909	0.592	0.358	0.499	0.999	0.87	0.908	0.936	0.32
Compound_428	CNc1ccc(cc1)Cl	0.911	0.195	0.958	0.52	0.202	0.197	0.626	0.924	0.763	0.958	0.184
Compound_429	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1cc(I)ccc1C(=O)OC	0.367	0.358	0.438	0.322	0.245	0.638	0.034	0.026	0.383	0.536	0.509
Compound_430	O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1	0.467	0.536	0.642	0.692	0.543	0.65	0.823	0.959	0.395	0.239	0.471
Compound_431	CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I	0.512	0.437	0.843	0.576	0.266	0.312	0.018	0.646	0.418	0.098	0.414
Compound_432	CC(CN(=O)(C)C)CN1c2ccccc2CCc2c1cccc2	0.07	0.777	0.324	0.563	0.692	0.756	0.967	0.064	0.187	0.499	0.464
Compound_433	CNCC1CCCCC1(O)c1cccc(c1)OC	0.078	0.551	0.026	0.289	0.108	0.065	0.031	0.03	0.087	0.001	0.159
Compound_434	OC(=O)CCCCCCCCCc1ccc(cc1)S(=O)(=O)O	0.491	0.158	0.779	0.193	0.893	0.306	0.41	0.019	0.176	0.26	0.125
Compound_435	OC(=O)CCCCCCCc1ccc(cc1)S(=O)(=O)O	0.491	0.158	0.779	0.193	0.875	0.288	0.107	0.019	0.176	0.26	0.125
Compound_436	CC(=O)Oc1ccccc1C(=O)O	0.19	0.161	0.123	0.25	0.204	0.011	0.029	0.029	0.691	0.14	0.087
Compound_437	CN(Cc1cccc2c1cccc2)CC=Cc1ccccc1	0.053	0.5	0.186	0.191	0.205	0.915	0.089	0.409	0.657	0.862	0.179
Compound_438	OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1	0.475	0.651	0.74	0.815	0.08	0.89	0.154	0.489	0.511	0.482	0.401
Compound_439	CN1CCC2(C1N(C)c1c2cc(cc1)O)C	0.517	0.524	0.099	0.33	0.817	0.147	0.069	0.507	0.455	0.106	0.423
Compound_440	NC(=O)C(c1ccccc1)C1CCCCN1	0.022	0.306	0.003	0.099	0.001	0.023	-0.0	0.001	0.278	0.003	0.037
Compound_441	N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N	0.666	0.374	0.225	0.77	0.289	0.098	0.673	0.031	0.723	0.744	0.785
Compound_442	CN(Cc1cccc2c1cccc2)CC=CC#CC(C)(C)C	0.217	0.499	0.202	0.195	0.054	0.929	0.033	0.248	0.593	0.46	0.22
Compound_443	Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2cccnc2)C)cc(c1)C(F)(F)F	0.592	0.714	0.967	0.737	0.696	0.59	0.986	0.927	0.502	0.005	0.651
Compound_444	CCCCP(=O)(CCCC)CCCC	0.741	0.388	0.286	0.593	0.788	0.252	0.981	0.971	0.903	1.0	0.84
Compound_445	CC(c1cccc(n1)C(C)(C)C)(C)C	0.437	0.198	0.721	0.544	0.39	0.725	0.047	0.962	0.744	0.693	0.22
Compound_446	CCCCNC(C)C	0.031	0.05	0.019	0.245	0.011	0.013	0.0	0.033	0.339	0.859	0.132
Compound_447	COP(=S)(Oc1ccc(c(c1)C)S(=O)(=O)C)OC	0.731	0.493	0.953	0.729	0.058	0.257	0.848	0.107	0.415	0.974	0.346
Compound_448	O=C(Nc1ccnc(c1)Cl)Nc1ccccc1	0.519	0.744	0.973	0.701	0.67	0.566	0.106	0.946	0.677	0.549	0.453
Compound_449	CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C	0.728	0.591	0.781	0.648	0.721	0.752	0.671	0.876	0.597	0.493	0.786
Compound_450	CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC(Oc1ccc(cc1)Cl)C	0.38	0.617	0.25	0.645	0.397	0.784	0.633	0.654	0.37	0.665	0.741
Compound_451	CCNC(Cc1ccc2c(c1)OCO2)C	0.072	0.373	0.671	0.268	0.009	0.309	0.004	0.018	0.108	0.67	0.374
Compound_452	CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.447	0.416	0.325	0.421	0.323	0.794	0.097	0.068	0.407	0.612	0.453
Compound_453	Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.952	0.499	0.004	0.102	0.863	0.105	0.514	0.186	0.452	0.001	0.123
Compound_454	NC(C=C)CCC(=O)O	0.033	0.092	0.043	0.056	0.119	0.007	0.005	0.071	0.116	0.001	0.188
Compound_455	COCC(C(=O)NCc1ccccc1)NC(=O)C	0.014	0.204	0.692	0.359	0.013	0.035	0.004	0.061	0.394	0.002	0.076
Compound_456	CC(NC(C)(C)C)C	0.073	0.016	0.03	0.281	0.005	0.01	0.0	0.026	0.047	0.918	0.405
Compound_457	OCC(C(c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl	0.053	0.219	0.03	0.265	0.574	0.334	0.008	0.113	0.389	0.038	0.146
Compound_458	N1CC2CC(C1)c1c2cc2c(c1)nccn2	0.038	0.612	0.045	0.336	0.093	0.486	0.021	0.031	0.33	0.272	0.615
Compound_459	Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.497	0.205	0.692	0.579	0.413	0.412	0.421	0.141	0.437	0.221	0.285
Compound_460	COc1cc(ccc1OC)Cc1cnc(nc1N)N	0.066	0.274	0.254	0.425	0.126	0.098	0.004	0.022	0.304	0.029	0.572
Compound_461	CCCSP(=O)(SCCC)OCC	0.899	0.07	0.892	0.551	0.162	0.112	0.999	0.154	0.419	0.999	0.826
Compound_462	Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O	0.619	0.507	0.18	0.617	0.455	0.697	0.983	0.697	0.456	0.684	0.918
Compound_463	N#Cc1cc(ccc1N)C(CNC(C)C)O	0.041	0.31	0.026	0.102	0.312	0.062	0.001	0.026	0.227	0.002	0.087
Compound_464	N#CC(c1c(Cl)cc(cc1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl	0.454	0.523	0.104	0.656	0.962	0.898	0.958	0.228	0.591	0.149	0.918
Compound_465	NC(c1ccccc1)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.037	0.114	0.0	0.052	0.154	0.036	0.022	0.052	0.047	0.011	0.077
Compound_466	O=C(C(c1ccc(cc1)O)N)NC1C(=O)N2C1SCC(=C2C(=O)O)C	0.053	0.185	0.017	0.049	0.447	0.138	0.001	0.316	0.034	0.524	0.068
Compound_467	CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O	0.523	0.6	0.007	0.149	0.779	0.647	0.08	0.01	0.449	0.001	0.087
Compound_468	CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O	0.946	0.687	0.012	0.165	0.905	0.105	0.662	0.069	0.423	0.001	0.067
Compound_469	O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1	0.952	0.651	0.865	0.705	0.907	0.432	1.0	0.069	0.73	0.551	0.844
Compound_470	CN(C1C(=O)C(=C(C2(C1C(O)C1C(C)c3cccc(c3C(=C1C2=O)O)O)O)O)C(=O)N)C	0.499	0.666	0.004	0.052	0.169	0.528	0.001	0.065	0.261	0.186	0.087
Compound_471	CC1Cc2c(N1NC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl)cccc2	0.294	0.521	0.26	0.24	0.538	0.656	0.952	0.027	0.4	0.069	0.272
Compound_472	OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C	0.824	0.627	0.436	0.262	0.872	0.513	0.992	0.03	0.638	0.701	0.918
Compound_473	Cln1nnc2c1cccc2	0.607	0.567	0.907	0.6	0.306	0.047	0.994	0.233	0.977	0.593	0.584
Compound_474	NC(=O)OCc1ncc(n1C)N(=O)=O	0.053	0.288	0.058	0.21	0.123	0.149	0.001	0.021	0.33	0.28	0.409
Compound_475	BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.872	0.942	0.982	0.929	0.434	0.761	0.035	0.775	0.511	0.346	0.709
Compound_476	COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC	0.846	0.145	0.937	0.538	0.645	0.648	0.981	0.092	0.726	0.712	0.087
Compound_477	CCOP(=O)(Oc1ccc(c(c1)C)S(=O)(=O)C)NC(C)C	0.499	0.544	0.951	0.584	0.221	0.466	0.001	0.03	0.312	0.583	0.248
Compound_478	COP(=S)(Oc1ccc(c(c1)C)S(=O)C)OC	0.731	0.49	0.966	0.657	0.058	0.239	0.848	0.253	0.488	0.992	0.494
Compound_479	Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O	0.498	0.746	0.893	0.886	0.135	0.642	0.828	0.133	0.613	0.03	0.597
Compound_480	CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC	0.782	0.058	0.842	0.698	0.19	0.154	0.99	0.957	0.445	0.99	0.593
Compound_481	CCSC(=O)N1CCCCCC1	0.252	0.274	0.38	0.641	0.233	0.278	0.083	0.685	0.308	0.995	0.416
Compound_482	OC(=O)COc1ccc2c(c1)cccc2	0.299	0.39	0.42	0.383	0.48	0.098	0.999	0.539	0.39	0.335	0.488
Compound_483	Cc1cnc2c(c1)ccc(c2C(=O)O)Cl	0.288	0.303	0.942	0.436	0.455	0.125	0.242	0.885	0.742	0.41	0.762
Compound_484	Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F	0.6	0.801	0.866	0.924	0.491	0.898	0.751	0.637	0.95	0.284	0.858
Compound_485	CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C	0.247	0.103	0.26	0.706	0.378	0.459	0.356	0.996	0.134	0.998	0.811
Compound_486	O=CC1CCCN1CC	0.227	0.426	0.046	0.089	0.023	0.386	0.016	0.03	0.303	0.954	0.513
Compound_487	NCC1CC(CN1CC)O	0.004	0.296	0.014	0.099	0.008	0.007	0.0	0.062	0.058	0.135	0.271
Compound_488	COc1ccc(c(c1)N)S(=O)(=O)CC	0.305	0.36	0.767	0.616	0.508	0.437	0.708	0.369	0.374	0.116	0.225
Compound_489	CCS(=O)(=O)c1cc(C(=O)O)c(cc1N)O	0.126	0.289	0.045	0.226	0.584	0.439	0.141	0.048	0.365	0.009	0.16
Compound_490	COc1cc(N)c(cc1C(=O)N)S(=O)(=O)CC	0.219	0.344	0.491	0.383	0.448	0.434	0.491	0.048	0.391	0.02	0.132
Compound_491	COc1cc(N)c(cc1C(=O)O)S(=O)(=O)CC	0.106	0.34	0.147	0.226	0.5	0.431	0.389	0.087	0.37	0.012	0.189
Compound_492	COc1c(cc(c(c1O)N)S(=O)(=O)CC)C(=O)O	0.215	0.357	0.412	0.323	0.52	0.614	0.674	0.055	0.378	0.059	0.214
Compound_493	COC1=CC(=C(C(C1C(=O)O)O)S(=O)(=O)CC)N	0.446	0.422	0.008	0.311	0.289	0.147	0.18	0.969	0.397	0.066	0.253
Compound_494	NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1O)O)O	0.112	0.531	0.008	0.311	0.026	0.047	0.003	0.969	0.126	0.01	0.495
Compound_495	CCS(=O)(=O)c1cc(C(=O)NCC(=O)O)c(cc1N)OC	0.102	0.324	0.166	0.191	0.506	0.361	0.073	0.056	0.369	0.008	0.097
Compound_496	COc1cc(NS(=O)(=O)O)c(cc1C(=O)O)S(=O)(=O)CC	0.239	0.419	0.029	0.317	0.547	0.565	0.308	0.018	0.356	0.022	0.409
Compound_497	COc1cc(N)c(cc1C(=O)NCC1CCCN1)S(=O)(=O)CC	0.098	0.409	0.006	0.166	0.451	0.392	0.025	0.06	0.385	0.005	0.13
Compound_498	CCN1CCCC1CNC(=O)c1cc(c(cc1O)N)S(=O)(=O)CC	0.149	0.425	0.024	0.108	0.559	0.405	0.03	0.085	0.381	0.001	0.134
Compound_499	Ic1ccc(cc1)c1c[nH]c2c1c(Cl)nc(n2)N	0.407	0.736	0.97	0.65	0.54	0.759	0.044	0.157	0.733	0.612	0.376
Compound_500	O=CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N)S(=O)(=O)CC	0.138	0.425	0.037	0.123	0.538	0.459	0.049	0.041	0.383	0.002	0.106
Compound_501	CCS(=O)(=O)c1cc(C(=O)NC(C(=O)O)CCC(=O)O)c(cc1N)OC	0.113	0.35	0.131	0.152	0.53	0.426	0.075	0.091	0.4	0.008	0.098
Compound_502	CCN1CCCC1CNC(=O)c1cc(c(c(c1OC)OC)N)S(=O)(=O)CC	0.18	0.459	0.039	0.102	0.408	0.592	0.04	0.015	0.391	0.019	0.134
Compound_503	CCN1CCC(C1CNC(=O)c1c(OC)cc(c(c1O)S(=O)(=O)CC)N)O	0.163	0.455	0.003	0.198	0.535	0.528	0.044	0.024	0.378	0.021	0.154
Compound_504	CCN1CCCC1CNC(=O)C1(O)C(=CC(=C(C1O)S(=O)(=O)CC)N)OC	0.383	0.525	0.034	0.202	0.147	0.36	0.004	0.792	0.355	0.06	0.304
Compound_505	COc1cc(NC2OC(C(=O)O)C(C(C2O)O)O)c(cc1C(=O)O)S(=O)(=O)CC	0.461	0.542	0.059	0.435	0.551	0.508	0.199	0.502	0.365	0.562	0.203
Compound_506	CCN1CCCC1CNC(=O)c1cc(c(cc1OS(=O)(=O)O)N)S(=O)(=O)CC	0.179	0.475	0.01	0.109	0.556	0.544	0.024	0.056	0.38	0.001	0.462
Compound_507	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NS(=O)(=O)O)S(=O)(=O)CC	0.31	0.502	0.003	0.165	0.518	0.552	0.056	0.002	0.373	0.073	0.462
Compound_508	F[B-](c1cnc(s1)Br)(F)F	0.615	0.464	0.78	0.664	0.632	0.689	0.948	0.729	0.993	0.93	0.617
Compound_509	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1	0.045	0.509	0.151	0.061	0.521	0.907	0.175	0.838	0.579	0.082	0.084
Compound_510	CCN1CCCC1CNC(=O)c1cc(c(cc1OC1OC(O)C(C(C1O)O)O)N)S(=O)(=O)CC	0.4	0.562	0.011	0.169	0.5	0.526	0.063	0.112	0.378	0.078	0.207
Compound_511	CCN1CCCC1CNC(=O)c1cc(c(cc1OC1OC(C(=O)O)C(C(C1O)O)O)N)S(=O)(=O)CC	0.43	0.562	0.005	0.246	0.493	0.548	0.26	0.078	0.376	0.078	0.207
Compound_512	CCN1(Cl)(CCCC1CNC(=O)c1cc(c(cc1O)N)S(=O)(=O)CC)C1OC(C(=O)O)C(C(C1O)O)O	0.505	0.562	0.005	0.246	0.561	0.514	0.229	0.078	0.387	0.131	0.525
Compound_513	CCN1CCCC1CNC(=O)c1cc(c(c(c1OC)OC1OC(O)C(C(C1O)O)O)N)S(=O)(=O)CC	0.362	0.562	0.011	0.187	0.476	0.625	0.045	0.109	0.386	0.408	0.24
Compound_514	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(=O)C(C1O)O)S(=O)(=O)CC	0.53	0.552	0.029	0.29	0.522	0.556	0.262	0.302	0.391	0.761	0.231
Compound_515	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1=O)O)O)S(=O)(=O)CC	0.495	0.602	0.029	0.29	0.399	0.529	0.24	0.302	0.386	0.514	0.533
Compound_516	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.559	0.552	0.013	0.275	0.512	0.527	0.28	0.068	0.378	0.761	0.231
Compound_517	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.492	0.602	0.013	0.275	0.485	0.499	0.274	0.068	0.388	0.514	0.533
Compound_518	CCN1CCCC1CNC(=O)c1cc(c(c(c1OC)OC1OC(C(=O)O)C(C(C1O)O)O)N)S(=O)(=O)CC	0.384	0.562	0.005	0.268	0.462	0.629	0.196	0.065	0.384	0.408	0.24
Compound_519	COc1cc(N)c(cc1C(=O)NCC1CC(CN1(Cl)(CC)C1OC(C(=O)O)C(C(C1O)O)O)O)S(=O)(=O)CC	0.505	0.602	0.005	0.268	0.485	0.499	0.274	0.065	0.387	0.567	0.534
Compound_520	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N(C1OC(C(=O)O)C(C(C1O)O)O)C(=O)C)S(=O)(=O)CC	0.588	0.552	0.005	0.214	0.486	0.499	0.28	0.148	0.399	0.761	0.231
Compound_521	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.623	0.552	0.011	0.249	0.556	0.528	0.28	0.082	0.393	0.761	0.227
Compound_522	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.557	0.612	0.011	0.249	0.532	0.499	0.274	0.082	0.397	0.549	0.532
Compound_523	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(C(C1OS(=O)(=O)O)O)O)S(=O)(=O)CC	0.625	0.562	0.014	0.259	0.542	0.598	0.28	0.293	0.387	0.749	0.49
Compound_524	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1O)OS(=O)(=O)O)O)S(=O)(=O)CC	0.598	0.632	0.014	0.259	0.521	0.587	0.274	0.293	0.394	0.329	0.587
Compound_525	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.657	0.552	0.015	0.256	0.553	0.542	0.262	0.09	0.406	0.761	0.227
Compound_526	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.571	0.612	0.015	0.256	0.53	0.52	0.256	0.09	0.406	0.549	0.532
Compound_527	CCN1CCCC1CNC(=O)C1(O)C(=CC(=C(C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)S(=O)(=O)CC)N)OC	0.539	0.535	0.014	0.321	0.533	0.553	0.062	0.706	0.372	0.087	0.294
Compound_528	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(C(C1OC1OC(O)C(C(C1O)O)O)O)O)S(=O)(=O)CC	0.626	0.552	0.013	0.288	0.566	0.586	0.395	0.074	0.378	0.761	0.231
Compound_529	COc1cc(N)c(cc1C(=O)NCC1CCCN1(Cl)(CC)C1OC(C(=O)O)C(C(C1OC1OC(O)C(C(C1O)O)O)O)O)S(=O)(=O)CC	0.609	0.602	0.013	0.288	0.544	0.57	0.388	0.074	0.388	0.514	0.533
Compound_530	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)NC1OC(C(=O)O)C(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)O)O)S(=O)(=O)CC	0.638	0.552	0.016	0.297	0.628	0.612	0.395	0.054	0.378	0.761	0.231
Compound_531	OC(Cn1oc(c(c1=O)Cl)c1ccccc1)CN1CCOCC1	0.631	0.556	0.09	0.341	0.336	0.863	0.093	0.434	0.247	0.353	0.635
Compound_532	COc1cc(N)c(cc1C(=O)NCC1CCC[N]1(Cl)(CC)(C1OC(C(=O)O)C(C(C1O)O)O)C1OC(C(=O)O)C(C(C1O)O)O)S(=O)(=O)CC	0.505	0.602	0.09	0.341	0.59	0.566	0.388	0.434	0.389	0.514	0.533
Compound_533	O=CC(COc1ccc(cc1)CC(=O)N)O	0.023	0.318	0.018	0.305	0.03	0.443	0.333	0.02	0.156	0.004	0.132
Compound_534	CC(NCC(=O)COc1ccc(cc1)CC(=O)N)C	0.004	0.336	0.126	0.254	0.007	0.249	0.002	0.006	0.14	0.001	0.009
Compound_535	Brc1ccc(cc1)c1nnc(o1)C(=C)C	0.452	0.657	0.794	0.665	0.472	0.645	0.846	0.867	0.536	0.307	0.649
Compound_536	OC(COc1ccc(cc1O)CC(=O)N)CNC(C)C	0.011	0.411	0.003	0.137	0.028	0.029	0.0	0.006	0.24	0.004	0.006
Compound_537	OC(COc1ccc(c(c1)O)CC(=O)N)CNC(C)C	0.012	0.503	0.009	0.214	0.094	0.075	0.001	0.001	0.182	0.002	0.007
Compound_538	OC(COc1ccc(cc1O)CC(=O)O)CNC(C)C	0.006	0.357	0.002	0.175	0.147	0.012	0.007	0.004	0.225	0.027	0.005
Compound_539	Brc1cc2c(s1)sc(c2)Br	0.885	0.717	0.988	0.582	0.561	0.636	0.995	0.956	0.916	0.999	0.828
Compound_540	OC(COC1=CC=C(C(C1O)O)CC(=O)N)CNC(C)C	0.16	0.536	0.008	0.209	0.044	0.132	0.002	0.11	0.299	0.015	0.032
Compound_541	OC(COc1ccc(cc1)CC(=O)NCC(=O)O)CNC(C)C	0.006	0.418	0.002	0.278	0.038	0.074	0.003	0.008	0.254	0.044	0.004
Compound_542	Brc1ccccc1c1noc(n1)c1cccc(c1)N(=O)=O	0.465	0.534	0.971	0.851	0.458	0.729	0.424	0.916	0.726	0.925	0.439
Compound_543	CC(NCC(OS(=O)(=O)O)COc1ccc(cc1)CC(=O)O)C	0.007	0.376	0.04	0.284	0.124	0.308	0.1	0.022	0.2	0.017	0.411
Compound_544	OC(COc1ccc(cc1)CC(=O)N)CNC(COS(=O)(=O)O)C	0.012	0.371	0.001	0.238	0.037	0.364	0.002	0.005	0.319	0.004	0.424
Compound_545	CC(NCC(OC1OC(C(=O)O)C(C(=O)C1O)O)COc1ccc(cc1)CC(=O)N)C	0.065	0.677	0.018	0.346	0.056	0.183	0.002	0.008	0.275	0.021	0.015
Compound_546	CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)N)C	0.056	0.666	0.016	0.394	0.058	0.2	0.002	0.005	0.208	0.065	0.021
Compound_547	CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)O)C	0.046	0.623	0.011	0.396	0.124	0.154	0.012	0.005	0.187	0.154	0.047
Compound_548	OC(COc1ccc(c(c1)OC1OC(C(=O)O)C(C(C1O)O)O)CC(=O)N)CNC(C)C	0.168	0.678	0.007	0.363	0.115	0.282	0.001	0.003	0.261	0.037	0.024
Compound_549	CC(NCC(OC1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)N)C	0.1	0.666	0.015	0.364	0.056	0.31	0.005	0.007	0.311	0.065	0.021
Compound_550	CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)OS(=O)(=O)O)COc1ccc(cc1)CC(=O)N)C	0.234	0.641	0.018	0.309	0.092	0.476	0.003	0.01	0.269	0.079	0.425
Compound_551	CC(NCC(OC1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)N)C	0.165	0.626	0.013	0.303	0.05	0.353	0.004	0.009	0.39	0.117	0.017
Compound_552	OC(COC1=CC(C(C=C1)(O)CC(=O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CNC(C)C	0.551	0.609	0.0	0.323	0.756	0.603	0.008	0.045	0.4	0.015	0.088
Compound_553	CC(NCC(OC1OC(C(=O)O)C(C(C1O)O)OC1OC(C(=O)O)C(C(C1O)O)O)COc1ccc(cc1)CC(=O)N)C	0.087	0.669	0.018	0.415	0.081	0.412	0.009	0.007	0.208	0.073	0.041
Compound_554	CNC1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(=O)C(C(=O)C(CC1(C)OC)C)C)(C)O	0.037	0.746	0.001	0.341	0.252	0.542	0.068	0.178	0.391	0.095	0.151
Compound_555	CN[C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)OC)C)C)O)(C)O	0.038	0.756	0.0	0.341	0.342	0.478	0.044	0.178	0.395	0.143	0.141
Compound_556	O=CN([C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)OC)C)C)O)(C)O)C	0.073	0.688	0.001	0.397	0.338	0.799	0.019	0.124	0.356	0.251	0.135
Compound_557	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(=O)C(O2)C)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.084	0.686	0.001	0.138	0.21	0.615	0.003	0.07	0.233	0.121	0.096
Compound_558	OCC1C(OC2OC(C)CC(C2O)NC)C(C)(OC)CC(C)C(=O)C(C)C(C(C(OC(=O)C(C1OC1OC(C)C(C(C1)(C)OC)O)C)CC)(C)O)O	0.038	0.775	0.0	0.327	0.342	0.478	0.044	0.159	0.357	0.215	0.19
Compound_559	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(=O)C(O2)C)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)(C)O)(C)OC	0.078	0.694	0.0	0.114	0.21	0.615	0.003	0.048	0.185	0.129	0.087
Compound_560	CCC1OC(=O)C(C)(O)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.056	0.686	0.0	0.186	0.262	0.632	0.003	0.097	0.222	0.121	0.096
Compound_561	OCN(C1CC(C)OC(C1O)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)(O)C(=O)OC(CC)C(C(C(C(=O)C(CC1(C)OC)C)C)O)(C)O)C	0.08	0.668	0.0	0.203	0.262	0.632	0.003	0.097	0.21	0.21	0.272
Compound_562	CO/N=C/1\[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C	0.101	0.652	0.0	0.113	0.424	0.494	0.004	0.112	0.262	0.391	0.254
Compound_563	COC1(C)CC(C)C(=O)C(C)C(O)C(C)(O)C(OC(=O)C(C(C(C1OC1OC(C)CC(C1O)N(C)C)C)OC1OC(C)C(C(C1)(C)OC)O)C)CCOS(=O)(=O)O	0.135	0.677	-0.0	0.166	0.694	0.644	0.018	0.406	0.252	0.739	0.575
Compound_564	CCC1OC(=O)C(C)C(OC2OC(C)C(=O)C(C2)(C)OC)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)OC1OC(O)C(C(C1O)O)O)O)C)C)(C)OC	0.125	0.694	0.001	0.163	0.679	0.749	0.005	0.125	0.253	0.133	0.11
Compound_565	CCC1OC(=O)C(COC2OC(O)C(C(C2O)O)O)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.092	0.684	-0.0	0.161	0.82	0.761	0.005	0.125	0.28	0.091	0.13
Compound_566	CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(=O)C1(C)OC1OC(C(=O)O)C(C(C1O)O)O)C)C)(C)OC	0.093	0.694	0.0	0.179	0.671	0.741	0.008	0.205	0.296	0.098	0.119
Compound_567	CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C2OC(C(=O)O)C(C(C2O)O)O)(Cl)(C)C)C(CC(C(=O)C(C(=O)C1(C)O)C)C)(C)OC	0.264	0.701	0.0	0.179	0.621	0.715	0.03	0.205	0.341	0.562	0.531
Compound_568	CCC1OC(=O)C(COC2OC(C(=O)O)C(C(C2O)O)O)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.075	0.684	-0.0	0.186	0.679	0.749	0.005	0.231	0.276	0.091	0.13
Compound_569	CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2O)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C2OC(C(=O)O)C(C(C2O)O)O)(Cl)(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC	0.256	0.711	-0.0	0.186	0.627	0.72	0.03	0.231	0.302	0.558	0.528
Compound_570	NC(=N)NC(=N)N	0.353	0.158	0.31	0.42	0.26	0.081	0.003	0.512	0.521	0.307	0.198
Compound_571	CNC(=N)NC(=N)N	0.046	0.153	0.337	0.446	0.152	0.146	0.0	0.623	0.425	0.219	0.12
Compound_572	OCNC(=N)NC(=N)N	0.074	0.201	0.064	0.435	0.17	0.277	0.0	0.346	0.119	0.001	0.185
Compound_573	CN(C(=N)NC(=N)N)CO	0.079	0.207	0.013	0.511	0.069	0.103	0.002	0.052	0.169	0.002	0.156
Compound_574	COc1ccc2c(c1)c(C)c[nH]2	0.404	0.625	0.984	0.627	0.345	0.668	0.002	0.205	0.911	0.962	0.957
Compound_575	CN(C(=N)NC(=N)N)COS(=O)(=O)O	0.054	0.213	0.009	0.26	0.168	0.303	0.001	0.153	0.137	0.003	0.487
Compound_576	Oc1cncc(c1)C1CCCN1	0.115	0.331	0.062	0.324	0.044	0.283	0.0	0.37	0.39	0.055	0.084
Compound_577	NC=CC=C(C1CCCN1)C=O	0.218	0.352	0.037	0.376	0.061	0.58	0.007	0.255	0.497	0.002	0.573
Compound_578	O=C1CN(C(C1)c1cccnc1)C	0.129	0.464	0.084	0.132	0.012	0.06	0.001	0.019	0.167	0.002	0.219
Compound_579	Clc1[nH]nc2c1cc(cc2)C#N	0.773	0.568	0.931	0.526	0.848	0.677	0.988	0.913	0.793	0.686	0.861
Compound_580	NC=CC=C(C1CCCN1C)C=O	0.323	0.424	0.038	0.249	0.06	0.518	0.002	0.2	0.293	0.138	0.585
Compound_581	COc1ccc(cn1)C1CCCN1C	0.334	0.45	0.134	0.188	0.009	0.212	0.001	0.031	0.099	0.007	0.074
Compound_582	CN1CCCC1c1cc(O)cnc1O	0.255	0.492	0.148	0.203	0.268	0.53	0.009	0.398	0.484	0.007	0.084
Compound_583	NC=CC=C(C1CCC(N1C)O)C=O	0.233	0.413	0.039	0.315	0.067	0.566	0.001	0.7	0.081	0.002	0.391
Compound_584	CN1CCCC1c1cncc(c1)OS(=O)(=O)O	0.141	0.491	0.031	0.176	0.054	0.421	0.268	0.04	0.291	0.198	0.465
Compound_585	OC(=O)C1OC(C(C(C1O)O)O)N1(Cl)CCCC1c1cccnc1	0.303	0.468	0.031	0.176	0.021	0.139	0.031	0.04	0.111	0.052	0.529
Compound_586	OC1OC(Oc2ccc(cn2)C2CCCN2C)C(C(C1O)O)O	0.505	0.527	0.024	0.252	0.022	0.307	0.001	0.027	0.051	0.052	0.202
Compound_587	OC(=O)C1OC(C(=O)C(C1O)O)N1(C)(Cl)CCCC1c1cccnc1	0.36	0.551	0.024	0.252	0.006	0.135	0.031	0.027	0.151	0.048	0.51
Compound_588	OC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1	0.303	0.521	0.024	0.252	0.021	0.127	0.044	0.027	0.103	0.051	0.5
Compound_589	CN1CCCC1c1ccc(nc1)OC1OC(C(=O)O)C(C(C1O)O)O	0.52	0.523	0.013	0.262	0.028	0.232	0.011	0.028	0.039	0.04	0.214
Compound_590	OC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1O	0.441	0.571	0.013	0.262	0.288	0.505	0.083	0.028	0.1	0.158	0.5
Compound_591	NC=CC=C(C1CCCN1(C)(Cl)C1OC(C(=O)O)C(C(C1O)O)O)C=O	0.405	0.518	0.013	0.262	0.106	0.263	0.005	0.028	0.195	0.052	0.546
Compound_592	OC(=O)CNC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1	0.412	0.561	0.013	0.262	0.017	0.142	0.053	0.028	0.213	0.143	0.5
Compound_593	OC(=O)C1OC(C(C(C1O)O)OS(=O)(=O)O)N1(C)(Cl)CCCC1c1cccnc1	0.477	0.552	0.013	0.262	0.063	0.43	0.296	0.028	0.161	0.438	0.584
Compound_594	OC(=O)CCC(C(=O)O)NC(=O)C1OC(C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1	0.448	0.549	0.013	0.262	0.024	0.186	0.048	0.028	0.379	0.125	0.513
Compound_595	O=C(NC(C(=O)NCC(=O)O)CSC1C=CN=CC1(O)C1CCCN1C)CCC(C(=O)O)N	0.47	0.492	0.035	0.299	0.587	0.214	0.011	0.112	0.236	0.002	0.68
Compound_596	OC1C(O)C(OC(C1OC1OC(O)C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1)C(=O)O	0.479	0.551	0.035	0.299	0.076	0.375	0.072	0.112	0.103	0.062	0.508
Compound_597	OC(=O)C1OC(C(C(C1O)O)OC1OC(C(=O)O)C(C(C1O)O)O)N1(C)(Cl)CCCC1c1cccnc1	0.468	0.561	0.035	0.299	0.076	0.375	0.072	0.112	0.103	0.054	0.517
Compound_598	OC(=O)C1OC(C(C(C1O)O)O)[N]1(C)(Cl)(CCCC1c1cccnc1)C1OC(C(=O)O)C(C(C1O)O)O	0.353	0.521	0.035	0.299	0.058	0.337	0.072	0.112	0.117	0.054	0.509
Compound_599	OC1COC(C(C1O)O)C(=O)O	0.343	0.18	0.012	0.341	0.051	0.11	0.005	0.55	0.068	0.096	0.001
Compound_600	OC1OC(C(=O)O)C(C(C1O)O)O	0.314	0.18	0.009	0.351	0.041	0.288	0.005	0.72	0.083	0.422	0.01
Compound_601	FC(c1cccc(c1)Nc1ccccn1)(F)F	0.637	0.787	0.881	0.561	0.201	0.566	0.939	0.728	0.605	0.585	0.363
Compound_602	Oc1ccc(nc1)Nc1cccc(c1)C(F)(F)F	0.585	0.626	0.86	0.573	0.332	0.468	0.902	0.894	0.343	0.403	0.845
Compound_603	O=CC=CC=C(Nc1cccc(c1)C(F)(F)F)N	0.636	0.49	0.965	0.609	0.5	0.578	0.952	0.925	0.625	0.188	0.352
Compound_604	CC(=O)N(c1cccc(c1)C(F)(F)F)c1ccccn1	0.418	0.732	0.775	0.592	0.103	0.467	0.382	0.935	0.562	0.174	0.383
Compound_605	O=C1CC(=CC(=C1)C(F)(F)F)Nc1ncccc1C(=O)O	0.241	0.635	0.612	0.584	0.24	0.707	0.846	0.698	0.417	0.002	0.5
Compound_606	O=CC=CC(=C(Nc1cccc(c1)C(F)(F)F)N)C(=O)O	0.68	0.502	0.168	0.281	0.725	0.545	0.916	0.469	0.391	0.004	0.506
Compound_607	Oc1cc(Nc2nc(O)ccc2C(=O)O)cc(c1)C(F)(F)F	0.488	0.534	0.398	0.443	0.862	0.589	0.81	0.908	0.453	0.023	0.414
Compound_608	O=CC=CC(=C(Nc1cc(O)cc(c1)C(F)(F)F)N)C(=O)O	0.801	0.464	0.282	0.353	0.912	0.143	0.849	0.971	0.544	0.01	0.512
Compound_609	OC(=O)c1cc(cc(c1F)Br)S(=O)(=O)Cl	0.668	0.427	0.66	0.591	0.601	0.445	0.767	0.987	0.465	0.982	0.574
Compound_610	Ic1ccccc1c1cccc(c1)C(=O)O	0.699	0.26	0.633	0.475	0.542	0.473	0.993	0.064	0.42	0.578	0.29
Compound_611	OC(=O)CNC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.272	0.593	0.2	0.36	0.257	0.428	0.208	0.762	0.153	0.013	0.279
Compound_612	Brc1ccc2c(c1)cc([nH]2)B1OC(C(O1)(C)C)(C)C	0.617	0.516	0.674	0.528	0.712	0.652	0.802	0.436	0.655	0.9	0.644
Compound_613	O=CC=CC(=C(N(c1cccc(c1)C(F)(F)F)C(=O)C)N)C(=O)O	0.533	0.466	0.123	0.4	0.554	0.583	0.572	0.343	0.478	0.012	0.352
Compound_614	OC(=O)CNC(=O)c1cccnc1Nc1cc(O)cc(c1)C(F)(F)F	0.366	0.479	0.173	0.359	0.588	0.407	0.313	0.817	0.268	0.126	0.341
Compound_615	O=CC=CC(=C(Nc1cccc(c1)C(F)(F)F)N)C(=O)NCC(=O)O	0.357	0.447	0.072	0.361	0.523	0.246	0.289	0.764	0.245	0.008	0.333
Compound_616	OC(=O)c1cccnc1N(S(=O)(=O)O)c1cccc(c1)C(F)(F)F	0.391	0.395	0.605	0.543	0.393	0.674	0.976	0.791	0.171	0.028	0.439
Compound_617	OC(=O)c1cccnc1Nc1cc(cc(c1)C(F)(F)F)OS(=O)(=O)O	0.363	0.559	0.582	0.578	0.615	0.601	0.977	0.84	0.347	0.033	0.546
Compound_618	C1CC1CN1CC2CC1CN2	0.043	0.297	0.045	0.13	0.082	0.147	0.001	0.196	0.647	0.006	0.042
Compound_619	CCOC(=O)C1=C(CCN(C1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C	0.477	0.683	0.333	0.625	0.8	0.671	0.455	0.822	0.398	0.974	0.627
Compound_620	Clc1ccc2c(c1)n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C	0.653	0.603	0.936	0.588	0.849	0.66	0.945	0.758	0.794	0.832	0.638
Compound_621	O=C(c1cccnc1N(c1cccc(c1)C(F)(F)F)C(=O)C)OS(=O)(=O)O	0.397	0.511	0.173	0.379	0.224	0.632	0.883	0.924	0.354	0.099	0.43
Compound_622	OC(=O)C=CC(C(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.41	0.651	0.223	0.408	0.363	0.57	0.516	0.698	0.29	0.187	0.451
Compound_623	OC(=O)CCC(C(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.306	0.579	0.125	0.309	0.319	0.431	0.151	0.613	0.348	0.249	0.201
Compound_624	O=C(OS(=O)(=O)O)CNC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.35	0.48	0.031	0.319	0.306	0.548	0.346	0.776	0.197	0.198	0.5
Compound_625	OC(=O)CCC(C(=O)O)NC(=O)c1cc(O)cnc1Nc1cccc(c1)C(F)(F)F	0.437	0.489	0.105	0.259	0.449	0.56	0.105	0.745	0.393	0.386	0.194
Compound_626	O=CC=CC(=C(Nc1cccc(c1)C(F)(F)F)N)C(=O)NC(C(=O)O)CCC(=O)O	0.382	0.538	0.088	0.261	0.599	0.306	0.256	0.508	0.373	0.006	0.274
Compound_627	O=C(c1cccnc1N(S(=O)(=O)O)c1cccc(c1)C(F)(F)F)OS(=O)(=O)O	0.557	0.398	0.555	0.527	0.453	0.663	0.977	0.929	0.225	0.022	0.45
Compound_628	OC(=O)CCC(C(=O)O)NC(=O)c1cccnc1N(c1cccc(c1)C(F)(F)F)C(=O)C	0.375	0.519	0.215	0.306	0.291	0.434	0.131	0.881	0.385	0.155	0.234
Compound_629	OC(=O)C1OC(OC(=O)c2cccnc2Nc2cccc(c2)C(F)(F)F)C(C(C1=O)O)O	0.381	0.577	0.327	0.577	0.281	0.648	0.965	0.496	0.283	0.017	0.801
Compound_630	OC(=O)CCC(C(=O)NCC(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.278	0.591	0.084	0.326	0.271	0.393	0.219	0.624	0.352	0.44	0.31
Compound_631	OC1C(O)C(Oc2cc(Nc3ncccc3C(=O)O)cc(c2)C(F)(F)F)OC(C1O)C(=O)O	0.479	0.594	0.137	0.613	0.494	0.477	0.938	0.612	0.279	0.036	0.829
Compound_632	Brc1ccc(cc1)C1(c2ccc(cc2)Br)c2ccccc2c2c1cccc2	0.978	0.655	0.912	0.763	0.382	0.665	0.952	0.344	0.52	0.998	0.941
Compound_633	OC(=O)CCC(C(=O)OS(=O)(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.396	0.562	0.022	0.294	0.403	0.568	0.234	0.61	0.339	0.159	0.487
Compound_634	OC(=O)C1OC(OC(=O)c2cccnc2N(c2cccc(c2)C(F)(F)F)C(=O)C)C(C(C1O)O)O	0.473	0.514	0.077	0.517	0.212	0.556	0.693	0.454	0.331	0.09	0.58
Compound_635	O=C(OC1OC(C(=O)O)C(C(C1O)O)O)CNC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.445	0.493	0.042	0.431	0.306	0.499	0.277	0.301	0.294	0.11	0.692
Compound_636	OC(=O)C1OC(OC(=O)c2cccnc2Nc2cccc(c2)C(F)(F)F)C(C(C1O)OS(=O)(=O)O)O	0.479	0.572	0.06	0.509	0.32	0.625	0.961	0.639	0.235	0.019	0.522
Compound_637	OC(=O)CCC(C(=O)NC(C(=O)O)CCC(=O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.334	0.582	0.068	0.307	0.319	0.41	0.156	0.637	0.372	0.344	0.254
Compound_638	OC(=O)CCC(C(=O)OC1OC(C(=O)O)C(C(C1O)O)O)NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.51	0.503	0.029	0.438	0.297	0.499	0.291	0.236	0.395	0.132	0.416
Compound_639	O=C(NC(C(=O)NCC(=O)O)CSC1C=CC(=CC1(O)C(F)(F)F)Nc1ncccc1C(=O)O)CCC(C(=O)O)N	0.491	0.463	0.028	0.553	0.547	0.499	0.181	0.292	0.298	0.188	0.381
Compound_640	O=C(C1OC(OC(=O)c2cccnc2Nc2cccc(c2)C(F)(F)F)C(C(C1O)O)O)OC1OC(C(=O)O)C(C(C1O)O)O	0.473	0.594	0.154	0.527	0.328	0.582	0.935	0.492	0.194	0.019	0.787
Compound_641	[O-]C(=O)C=C(C=C(C(F)(F)F)C(=O)[O-])Nc1ncccc1C(=O)[O-]	0.27	0.604	0.236	0.613	0.119	0.408	0.92	0.73	0.41	0.066	0.666
Compound_642	[O-]C(=O)c1cc(O)c(nc1Nc1cccc(c1)C(F)(F)F)O	0.553	0.462	0.329	0.536	0.722	0.622	0.879	0.919	0.344	0.147	0.63
Compound_643	[O-]C(=O)C(=O)CC(=C)C(F)(F)F	0.825	0.094	0.138	0.588	0.092	0.004	0.964	0.996	0.03	0.977	0.972
Compound_644	[O-]C(=O)Nc1ncccc1C(=O)[O-]	0.275	0.371	0.393	0.335	0.024	0.398	0.028	0.073	0.534	0.13	0.236
Compound_645	C=C(Nc1ncccc1C(=O)[O-])CC(=O)C(=O)[O-]	0.09	0.46	0.06	0.339	0.021	0.401	0.022	0.402	0.145	0.108	0.392
Compound_646	CNC(=CN(=O)=O)N	0.133	0.223	0.033	0.389	0.054	0.014	0.0	0.528	0.742	0.944	0.707
Compound_647	N#Cc1ccnc(c1)Nc1ccc(cc1)F	0.805	0.782	0.788	0.621	0.343	0.436	0.01	0.894	0.717	0.777	0.432
Compound_648	CNC(=CN(=O)=O)NCCSCc1ccc(o1)C=O	0.091	0.343	0.009	0.273	0.038	0.401	0.01	0.017	0.407	0.117	0.58
Compound_649	Brc1cnc(c(c1)N(=O)=O)N1CCCCC1	0.37	0.428	0.042	0.465	0.404	0.478	0.076	0.835	0.603	0.287	0.488
Compound_650	CNCc1ccc(o1)CS(=O)CCNC(=CN(=O)=O)NC	0.089	0.431	0.048	0.308	0.115	0.355	0.002	0.412	0.393	0.626	0.531
Compound_651	CNC(=CN(=O)=O)NC(CSCc1ccc(o1)CN(C)C)O	0.078	0.429	0.025	0.188	0.223	0.442	0.004	0.019	0.341	0.568	0.552
Compound_652	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(COS(=O)(=O)O)C	0.098	0.426	0.0	0.188	0.296	0.552	0.002	0.014	0.309	0.151	0.553
Compound_653	NC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.369	0.499	0.0	0.188	0.162	0.285	0.023	0.014	0.299	0.023	0.561
Compound_654	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1=O)O)O)(Cl)(C)C	0.388	0.552	0.0	0.188	0.078	0.298	0.023	0.014	0.321	0.163	0.571
Compound_655	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.372	0.552	0.0	0.188	0.182	0.287	0.023	0.014	0.299	0.163	0.571
Compound_656	CNC(=CN(=O)=O)NC(CSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C)O	0.413	0.479	0.0	0.188	0.228	0.349	0.023	0.014	0.3	0.718	0.582
Compound_657	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.476	0.552	0.0	0.188	0.16	0.434	0.048	0.014	0.354	0.163	0.571
Compound_658	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)O)C(C(C1OS(=O)(=O)O)O)O)(Cl)(C)C	0.516	0.502	0.0	0.188	0.279	0.519	0.023	0.014	0.333	0.642	0.598
Compound_659	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.522	0.552	0.0	0.188	0.167	0.46	0.052	0.014	0.4	0.163	0.571
Compound_660	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C1OC(C(=O)OC2OC(C(=O)O)C(C(C2O)O)O)C(C(C1O)O)O)(Cl)(C)C	0.491	0.552	0.0	0.188	0.253	0.527	0.034	0.014	0.321	0.379	0.572
Compound_661	CNC(=CN(=O)=O)NCCSCc1ccc(o1)C[N](C1OC(C(=O)O)C(C(C1O)O)O)(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.44	0.542	0.0	0.188	0.204	0.404	0.034	0.014	0.312	0.295	0.573
Compound_662	CN(Cc1ccc(o1)CSCCNC(=O)CN(=O)=O)C	0.063	0.386	0.005	0.19	0.085	0.42	0.0	0.189	0.371	0.056	0.203
Compound_663	CNC(CN(=O)=O)NCCS(=O)Cc1ccc(o1)CN(C)C	0.06	0.406	0.118	0.268	0.094	0.321	0.001	0.712	0.367	0.651	0.477
Compound_664	O=Cc1ccc(o1)CSCCNC(=CN(=O)=O)N	0.097	0.34	0.003	0.289	0.037	0.432	0.014	0.03	0.437	0.246	0.552
Compound_665	O=CCS(=O)Cc1ccc(o1)CN(C)C	0.13	0.335	0.213	0.203	0.051	0.42	0.02	0.715	0.436	0.723	0.33
Compound_666	CNC(=CN(=O)=O)NCCS(=O)Cc1ccc(o1)C=O	0.113	0.353	0.045	0.264	0.025	0.394	0.006	0.42	0.41	0.558	0.53
Compound_667	CNC(CN(=O)=O)NCCSCc1ccc(o1)C=O	0.064	0.382	0.026	0.34	0.042	0.407	0.002	0.042	0.407	0.088	0.473
Compound_668	CNCc1ccc(o1)CSCCNC(=CN(=O)=O)N	0.073	0.401	0.003	0.284	0.172	0.372	0.001	0.021	0.375	0.058	0.5
Compound_669	CN(Cc1ccc(o1)CSCCNC(CN(=O)=O)N)C	0.049	0.413	0.002	0.252	0.138	0.336	0.0	0.02	0.356	0.048	0.414
Compound_670	CNC(CN(=O)=O)NCCSCc1ccc(o1)CN(C)C	0.044	0.411	0.005	0.241	0.16	0.339	0.001	0.02	0.345	0.024	0.505
Compound_671	NC(=CN(=O)=O)N	0.298	0.241	0.184	0.44	0.065	0.04	0.004	0.521	0.895	0.896	0.742
Compound_672	CNC(=O)CN(=O)=O	0.04	0.074	0.173	0.329	0.017	0.009	0.0	0.89	0.649	0.4	0.189
Compound_673	CNC(CN(=O)=O)N	0.027	0.11	0.075	0.383	0.029	0.019	0.0	0.504	0.621	0.23	0.487
Compound_674	O=CCNC(=CN(=O)=O)N	0.053	0.198	0.022	0.342	0.081	0.134	0.0	0.099	0.694	0.115	0.581
Compound_675	SCCNC(=CN(=O)=O)N	0.044	0.208	0.001	0.229	0.136	0.099	0.0	0.149	0.753	0.072	0.574
Compound_676	CCNC(=CN(=O)=O)NC	0.057	0.19	0.017	0.313	0.059	0.016	0.0	0.035	0.494	0.084	0.723
Compound_677	SCCNC(=CN(=O)=O)NC	0.039	0.218	0.003	0.232	0.134	0.082	0.001	0.13	0.696	0.053	0.603
Compound_678	O=CCNC(CN(=O)=O)NC	0.027	0.149	0.227	0.323	0.057	0.121	0.0	0.2	0.604	0.042	0.413
Compound_679	SCCNC(CN(=O)=O)NC	0.016	0.088	0.008	0.215	0.087	0.088	0.0	0.301	0.696	0.183	0.5
Compound_680	O=CCNC(=CN(=O)=O)NC	0.062	0.19	0.085	0.329	0.1	0.119	0.0	0.063	0.629	0.052	0.621
Compound_681	SCc1ccc(o1)C=O	0.402	0.184	0.147	0.444	0.029	0.261	0.973	0.707	0.859	0.533	0.931
Compound_682	CNCc1ccc(o1)CS	0.089	0.261	0.054	0.325	0.054	0.235	0.013	0.38	0.602	0.183	0.439
Compound_683	CNCc1ccc(o1)C=O	0.086	0.19	0.319	0.382	0.002	0.1	0.012	0.751	0.529	0.007	0.148
Compound_684	CN(Cc1ccc(o1)C(=O)[O-])C	0.059	0.243	0.188	0.159	0.001	0.054	0.008	0.667	0.406	0.024	0.148
Compound_685	O=Cc1ccc(o1)CN(C)C	0.087	0.24	0.16	0.211	0.002	0.132	0.012	0.899	0.474	0.039	0.155
Compound_686	CN(Cc1ccc(o1)C)C	0.099	0.225	0.299	0.263	0.011	0.096	0.009	0.833	0.48	0.235	0.213
Compound_687	SCc1ccc(o1)CN(C)C	0.106	0.272	0.063	0.15	0.065	0.369	0.082	0.656	0.553	0.269	0.299
Compound_688	CNCc1ccc(o1)CSCC=O	0.103	0.245	0.185	0.337	0.084	0.397	0.012	0.201	0.477	0.016	0.394
Compound_689	CN(Cc1ccc(o1)CSCC(=O)[O-])C	0.112	0.275	0.032	0.14	0.089	0.199	0.051	0.729	0.418	0.063	0.427
Compound_690	CNC(=CN(=O)=O)NCCS(=O)[O-]	0.026	0.197	0.009	0.342	0.044	0.046	0.001	0.052	0.474	0.712	0.564
Compound_691	CNC(=CN(=O)=O)NCC(=O)[O-]	0.061	0.188	0.143	0.305	0.147	0.002	0.001	0.762	0.351	0.044	0.565
Compound_692	CNC(=CN(=O)=O)NCCSCc1ccc(o1)C(=O)[O-]	0.102	0.373	0.021	0.272	0.036	0.228	0.008	0.018	0.375	0.092	0.542
Compound_693	O=CC1CCCCC1(O)c1cccc(c1)OC	0.54	0.558	0.287	0.634	0.5	0.194	0.445	0.284	0.154	0.146	0.229
Compound_694	CN(CC1CCCCC1(O)c1cc(O)ccc1O)C	0.27	0.551	0.072	0.307	0.287	0.087	0.029	0.191	0.081	0.002	0.106
Compound_695	COc1cccc(c1)C1(O)CCCC(=O)C1CN(C)C	0.188	0.472	0.008	0.191	0.239	0.207	0.008	0.059	0.073	0.002	0.065
Compound_696	COC1=CCC(=O)C(=C1)C1(O)CCCCC1CN(C)C	0.764	0.687	0.02	0.271	0.36	0.839	0.018	0.744	0.227	0.004	0.347
Compound_697	COc1ccc(c(c1)C1(O)CC(O)CCC1CN(C)C)O	0.235	0.548	0.008	0.332	0.337	0.136	0.016	0.171	0.068	0.011	0.319
Compound_698	COC1=CC(O)C(C(=C1)C1(O)CCCCC1CN(C)C)O	0.72	0.699	0.004	0.255	0.195	0.499	0.009	0.623	0.386	0.011	0.39
Compound_699	CN(CC1CCCCC1(O)c1cccc(c1)OS(=O)(=O)O)C	0.221	0.503	0.005	0.107	0.273	0.349	0.128	0.022	0.047	0.053	0.423
Compound_700	COc1cccc(c1)C1(CCCCC1CN(C)C)OS(=O)(=O)O	0.419	0.565	0.003	0.183	0.196	0.422	0.148	0.014	0.073	0.235	0.423
Compound_701	COc1cccc(c1)C1(CCC(CC1CN(C)C)O)OS(=O)(=O)O	0.413	0.52	0.001	0.222	0.279	0.459	0.081	0.051	0.076	0.198	0.426
Compound_702	CN(CC1CCCCC1(OC1OC(C(=O)O)C(C(C1O)O)O)c1cccc(c1)O)C	0.259	0.583	0.006	0.266	0.42	0.407	0.014	0.03	0.045	0.008	0.12
Compound_703	OC(=O)C1OC(C(C(C1O)O)O)N(CC1CCCCC1(O)c1cccc(c1)O)(Cl)(C)C	0.362	0.661	0.006	0.266	0.307	0.136	0.034	0.03	0.088	0.093	0.459
Compound_704	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)O)C(C(C1=O)O)O	0.307	0.622	0.002	0.265	0.032	0.168	0.011	0.178	0.139	0.1	0.436
Compound_705	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)O)C(=O)C(C1O)O)(Cl)(C)C	0.281	0.721	0.002	0.265	0.168	0.177	0.008	0.178	0.2	0.395	0.51
Compound_706	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)O)C(C(C1O)O)O	0.284	0.593	0.001	0.196	0.229	0.392	0.012	0.031	0.075	0.074	0.219
Compound_707	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.319	0.711	0.001	0.196	0.157	0.086	0.007	0.031	0.12	0.293	0.484
Compound_708	COc1cc(ccc1O)C1(CCCCC1CN(C)C)OC1OC(C(=O)O)C(C(C1O)O)O	0.363	0.603	0.001	0.274	0.417	0.377	0.01	0.034	0.071	0.076	0.27
Compound_709	COc1cccc(c1)C1(O)C(O)CCCC1CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.305	0.711	0.001	0.274	0.219	0.093	0.007	0.034	0.125	0.293	0.484
Compound_710	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)NCC(=O)O)C(C(C1O)O)O	0.375	0.662	0.001	0.242	0.138	0.289	0.014	0.033	0.213	0.131	0.212
Compound_711	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.405	0.741	0.001	0.242	0.106	0.118	0.012	0.033	0.234	0.186	0.493
Compound_712	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)OS(=O)(=O)O)C(C(C1O)O)O	0.512	0.638	-0.0	0.227	0.262	0.571	0.027	0.05	0.142	0.611	0.441
Compound_713	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)OS(=O)(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.505	0.743	-0.0	0.227	0.198	0.376	0.014	0.05	0.194	0.746	0.581
Compound_714	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O	0.477	0.671	0.001	0.268	0.124	0.358	0.006	0.017	0.379	0.348	0.289
Compound_715	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)NC(C(=O)O)CCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.463	0.731	0.001	0.268	0.099	0.171	0.005	0.017	0.382	0.534	0.509
Compound_716	COC1=CC(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(C(=C1)C1(O)CCCCC1CN(C)C)O	0.525	0.689	0.001	0.339	0.558	0.509	0.025	0.654	0.231	0.106	0.423
Compound_717	COc1cccc(c1)C1(CCCCC1CN(C)C)OC1OC(C(=O)OC2OC(C(=O)O)C(C(C2O)O)O)C(C(C1O)O)O	0.449	0.626	0.001	0.233	0.248	0.436	0.016	0.04	0.123	0.202	0.549
Compound_718	COc1cccc(c1)C1(O)CCCCC1CN(C1OC(C(=O)O)C(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)O)O)(Cl)(C)C	0.46	0.751	0.001	0.233	0.262	0.376	0.009	0.04	0.12	0.565	0.527
Compound_719	COc1cccc(c1)C1(O)CCCCC1C[N](C1OC(C(=O)O)C(C(C1O)O)O)(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.364	0.751	0.001	0.233	0.165	0.1	0.009	0.04	0.14	0.565	0.527
Compound_720	CNCC1CCCCC1(O)c1cccc(c1)O	0.129	0.522	0.016	0.24	0.222	0.041	0.031	0.046	0.047	0.001	0.101
Compound_721	NCC1CCCCC1(O)c1cccc(c1)O	0.182	0.394	0.048	0.427	0.351	0.122	0.066	0.056	0.051	0.001	0.1
Compound_722	O=CC1(O)CCCC[C@]1(O)c1cccc(c1)OC	0.304	0.534	0.313	0.509	0.484	0.089	0.495	0.238	0.192	0.457	0.301
Compound_723	O=C[C@H]1CCCC[C@]1(O)c1cccc(c1)O	0.767	0.575	0.232	0.609	0.722	0.304	0.902	0.312	0.108	0.561	0.222
Compound_724	COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C(=O)[O-]	0.552	0.555	0.161	0.481	0.536	0.047	0.792	0.484	0.098	0.289	0.397
Compound_725	COc1ccc(cc1)C(C1(O)CCCCC1)C=O	0.281	0.558	0.149	0.581	0.599	0.827	0.714	0.341	0.254	0.146	0.248
Compound_726	S=c1ssc(c1)c1ccc(c(c1)Cl)Cl	0.837	0.756	0.974	0.74	0.303	0.551	0.998	0.732	0.739	0.998	0.647
Compound_727	COc1ccc(cc1)C(C1(O)CCCC(=O)C1)CN(C)C	0.066	0.445	0.002	0.272	0.288	0.852	0.046	0.08	0.188	0.001	0.047
Compound_728	COc1ccc(cc1O)C(C1(O)CCCCC1)CN(C)C	0.187	0.426	0.002	0.217	0.231	0.155	0.047	0.139	0.101	0.006	0.084
Compound_729	OCN(CC(C1(O)CCCC(C1)O)c1ccc(cc1)OC)C	0.135	0.548	0.007	0.246	0.14	0.389	0.008	0.066	0.208	0.004	0.134
Compound_730	COC1=CC=C(C(C1O)O)C(C1(O)CCCCC1)CN(C)C	0.55	0.639	0.035	0.257	0.207	0.304	0.013	0.422	0.338	0.015	0.229
Compound_731	CN(CC(C1(CCCCC1)OS(=O)(=O)O)c1ccc(cc1)O)C	0.374	0.482	0.001	0.268	0.539	0.71	0.055	0.075	0.127	0.093	0.448
Compound_732	COc1ccc(cc1)C(C1(CCCCC1)OS(=O)(=O)O)CN(C)C	0.3	0.509	0.0	0.23	0.276	0.728	0.185	0.01	0.226	0.244	0.445
Compound_733	OCN(CC(C1(CCCCC1)OS(=O)(=O)O)c1ccc(cc1)OC)C	0.301	0.539	0.002	0.202	0.238	0.704	0.09	0.046	0.223	0.047	0.448
Compound_734	CN(CC(C1(O)CCCCC1)c1ccc(cc1)OC1OC(C(=O)O)C(C(C1O)O)O)C	0.155	0.571	0.0	0.285	0.298	0.556	0.007	0.068	0.221	0.018	0.026
Compound_735	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)C	0.315	0.644	0.0	0.285	0.17	0.223	0.012	0.068	0.256	0.157	0.486
Compound_736	COc1ccc(cc1)C(C1(CCCCC1)OC1OC(C(=O)O)C(C(=O)C1O)O)CN(C)C	0.163	0.598	0.001	0.243	0.247	0.571	0.007	0.236	0.321	0.054	0.182
Compound_737	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(=O)C(C1O)O)(Cl)(C)C	0.269	0.684	0.001	0.243	0.18	0.347	0.014	0.236	0.31	0.461	0.476
Compound_738	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.315	0.674	0.001	0.243	0.17	0.223	0.012	0.236	0.261	0.352	0.455
Compound_739	COc1ccc(cc1)C(C1(O)CCCC(C1)OC1OC(C(=O)O)C(C(C1O)O)O)CN(C)C	0.123	0.581	-0.0	0.275	0.257	0.6	0.003	0.05	0.228	0.106	0.063
Compound_740	COc1ccc(c(c1)O)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.342	0.674	-0.0	0.275	0.5	0.434	0.033	0.05	0.181	0.467	0.456
Compound_741	COc1ccc(cc1)C(C1(CCCCC1)OC1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)CN(C)C	0.201	0.568	0.0	0.278	0.153	0.43	0.015	0.127	0.316	0.092	0.092
Compound_742	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)NCC(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.392	0.694	0.0	0.278	0.111	0.27	0.02	0.127	0.329	0.133	0.461
Compound_743	COc1ccc(cc1)C(C1(CCCCC1)OC1OC(C(=O)O)C(C(C1OS(=O)(=O)O)O)O)CN(C)C	0.351	0.588	0.001	0.249	0.292	0.652	0.016	0.319	0.267	0.673	0.439
Compound_744	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)OS(=O)(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.539	0.692	0.001	0.249	0.207	0.474	0.025	0.319	0.305	0.794	0.582
Compound_745	CN1CCN(C[C@@H](C1)NC(=O)c1n[nH]c2c1cccc2)Cc1cccc(c1)C	0.248	0.64	0.771	0.179	0.716	0.68	0.908	0.571	0.5	0.23	0.345
Compound_746	C=CCO[C@H]1[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@H]([C@H]1OCc1ccccc1)Sc1ccccc1	0.751	0.655	0.916	0.706	0.963	0.918	0.928	0.83	0.48	0.799	0.722
Compound_747	COC1=C[C@@H](C(C=C1)(O)C(C1(O)CCCCC1)CN(C)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	0.578	0.611	0.0	0.333	0.721	0.606	0.039	0.53	0.272	0.057	0.208
Compound_748	COc1ccc(cc1)C(C1(CCCCC1)OC1OC(C(=O)O)C(C(C1O)OC1OC(C(=O)O)C(C(C1O)O)O)O)CN(C)C	0.164	0.576	-0.0	0.271	0.29	0.651	0.012	0.158	0.229	0.25	0.338
Compound_749	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C1OC(C(=O)O)C(C(C1OC1OC(C(=O)O)C(C(C1O)O)O)O)O)(Cl)(C)C	0.472	0.724	-0.0	0.271	0.256	0.522	0.016	0.158	0.261	0.63	0.5
Compound_750	COc1ccc(cc1)C(C1(O)CCCCC1)C[N](C1OC(C(=O)O)C(C(C1O)O)O)(C1OC(C(=O)O)C(C(C1O)O)O)(Cl)(C)C	0.349	0.724	-0.0	0.271	0.177	0.236	0.016	0.158	0.273	0.63	0.5
Compound_751	COc1ccc(cc1)C(C1(O)CCCCC1)C(=O)[O-]	0.285	0.572	0.011	0.382	0.65	0.528	0.869	0.089	0.197	0.289	0.436
Compound_752	O=CC(C1(O)CCCCC1)c1ccc(cc1)O	0.368	0.568	0.08	0.543	0.852	0.918	0.958	0.119	0.154	0.588	0.283
Compound_753	COc1ccc(cc1)C(C1(O)CCCCC1)(C=O)O	0.243	0.536	0.434	0.593	0.666	0.528	0.688	0.198	0.228	0.437	0.336
Compound_754	Oc1cccnc1	0.352	0.11	0.532	0.556	0.073	0.214	0.028	0.113	0.694	0.837	0.3
Compound_755	OC(=O)COc1ccccc1	0.24	0.083	0.169	0.297	0.181	0.021	0.912	0.04	0.244	0.027	0.069
Compound_756	OCCCNC(=O)C(C(CO)(C)C)O	0.008	0.022	0.005	0.283	0.013	0.027	0.001	0.036	0.253	0.002	0.015
Compound_757	S=[Ge]=S	0.936	0.257	0.428	0.503	0.695	0.083	0.787	0.98	0.966	1.0	0.681
Compound_758	OCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.278	0.461	0.11	0.295	0.115	0.751	0.344
Compound_759	OCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.278	0.461	0.11	0.295	0.115	0.751	0.344
Compound_760	OCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.278	0.461	0.11	0.295	0.115	0.751	0.344
Compound_761	OCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.278	0.461	0.11	0.295	0.115	0.751	0.344
Compound_762	OCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.33	0.595	0.395	0.295	0.115	0.751	0.344
Compound_763	OCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.33	0.595	0.395	0.295	0.115	0.751	0.344
Compound_764	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.33	0.595	0.395	0.295	0.115	0.751	0.344
Compound_765	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.33	0.595	0.395	0.295	0.115	0.751	0.344
Compound_766	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.689	0.654	0.395	0.295	0.115	0.751	0.344
Compound_767	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.689	0.654	0.395	0.295	0.115	0.751	0.344
Compound_768	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.655	0.115	0.022	0.246	0.689	0.654	0.395	0.295	0.115	0.751	0.344
Compound_769	CCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC	0.762	0.216	0.523	0.322	0.929	0.289	0.918	0.207	0.322	0.898	0.111
Compound_770	CCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCC	0.756	0.216	0.523	0.322	0.929	0.289	0.918	0.207	0.371	0.898	0.111
Compound_771	CCCCCCC(c1ccc(cc1)S(=O)(=O)O)CCCCC	0.756	0.216	0.523	0.322	0.929	0.289	0.918	0.207	0.371	0.898	0.111
Compound_772	CCCC(c1ccc(cc1)S(=O)(=O)O)CCCC(=O)O	0.475	0.186	0.769	0.208	0.875	0.251	0.026	0.107	0.295	0.623	0.149
Compound_773	OCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.16	0.374	0.089	0.138	0.249	0.68	0.671
Compound_774	OCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.16	0.374	0.089	0.138	0.249	0.68	0.671
Compound_775	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.263	0.838	0.372	0.138	0.249	0.68	0.671
Compound_776	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.263	0.838	0.372	0.138	0.249	0.68	0.671
Compound_777	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.263	0.838	0.372	0.138	0.249	0.68	0.671
Compound_778	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.263	0.838	0.372	0.138	0.249	0.68	0.671
Compound_779	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.263	0.838	0.372	0.138	0.249	0.68	0.671
Compound_780	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.721	0.854	0.372	0.138	0.249	0.68	0.671
Compound_781	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.814	0.856	0.346	0.138	0.249	0.68	0.671
Compound_782	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.628	0.06	0.086	0.469	0.814	0.856	0.346	0.138	0.249	0.68	0.671
Compound_783	Brc1ccc(c(c1)Br)Oc1ccc(c(c1)Br)Br	0.966	0.704	0.902	0.75	0.648	0.652	0.998	0.985	0.48	0.999	0.995
Compound_784	O=C(C(C)(C)C)OCC1OC1	0.826	0.151	0.312	0.644	0.373	0.082	0.782	0.701	0.522	0.857	0.755
Compound_785	OC(=O)[C@@H]1CCCN(C1)CCC=C(c1sccc1C)c1sccc1C	0.333	0.646	0.001	0.162	0.229	0.539	0.315	0.046	0.339	0.018	0.044
Compound_786	BrCCCc1ccccc1	0.665	0.158	0.513	0.676	0.203	0.259	0.998	0.947	0.723	0.996	0.73
Compound_787	BrCc1cccc(c1)Oc1ccccc1	0.733	0.749	0.888	0.746	0.546	0.715	0.997	0.899	0.486	0.991	0.985
Compound_788	C=CC(C=CC1=C(C)CCCC1(C)C)(O)C	0.889	0.239	0.515	0.681	0.688	0.776	0.518	0.992	0.818	0.984	0.875
Compound_789	OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl	0.869	0.379	0.116	0.551	0.615	0.549	0.961	0.813	0.465	0.031	0.28
Compound_790	O=C(CC(=O)C)OCCOC(=O)CC(=O)C	0.838	0.034	0.266	0.654	0.174	0.124	0.998	0.736	0.553	0.973	0.715
Compound_791	OC(=O)CC(=CC(=O)O)C(=O)O	0.799	0.116	0.055	0.11	0.237	0.021	0.89	0.059	0.698	0.034	0.442
Compound_792	Cc1ccc(cc1)N(=O)=O	0.967	0.127	0.878	0.583	0.156	0.099	1.0	0.95	0.678	0.999	0.874
Compound_793	N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F	0.68	0.676	0.998	0.736	0.956	0.711	0.949	0.894	0.407	0.044	0.74
Compound_794	CC(=O)NCCO	0.011	0.086	0.021	0.221	0.009	0.003	0.001	0.025	0.322	0.002	0.086
Compound_795	CC(=CCC)C=O	0.907	0.17	0.32	0.599	0.071	0.103	0.984	0.995	0.885	0.999	0.989
Compound_796	CC1CCC(C(C1)O)C(C)C	0.919	0.22	0.051	0.419	0.093	0.025	0.79	0.156	0.373	0.887	0.136
Compound_797	CCCCCCCCC(=C)CCCCCC	0.992	0.101	0.484	0.586	0.255	0.05	1.0	0.994	1.006	1.0	0.975
Compound_798	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=NO)N)c(ccc2)C(=O)OC	0.626	0.658	0.918	0.674	0.57	0.782	0.998	0.465	0.413	0.424	0.746
Compound_799	CSCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)C	0.122	0.208	0.041	0.221	0.119	0.107	0.023	0.027	0.39	0.018	0.029
Compound_800	COc1ccccc1OCC(COC(=O)N)O	0.053	0.407	0.048	0.181	0.152	0.064	0.01	0.009	0.186	0.014	0.042