Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	NCc1nnn(c1)[C@H](C(=O)O)CC(C)C	0.18	0.331	0.187	0.169	0.228	0.056	0.001	0.03	0.011	0.0	0.269
Compound_2	CC[C@H](C(=O)O)OP(=O)(O)O	0.301	0.126	0.01	0.199	0.048	0.039	0.794	0.016	0.043	0.109	0.164
Compound_3	NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)C1CCCC1	0.459	0.483	0.969	0.431	0.385	0.788	0.005	0.784	0.461	0.007	0.171
Compound_4	Oc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1	0.622	0.549	0.016	0.29	0.671	0.641	0.007	0.045	0.372	0.035	0.356
Compound_5	OC[C@H]1O[C@H]([C@@H](C1=O)O)n1cnc2c1ncnc2N	0.663	0.62	0.172	0.363	0.068	0.167	0.005	0.876	0.433	0.035	0.895
Compound_6	O[C@H]1COC(=C[C@@H]1O)C(=O)O	0.658	0.271	0.036	0.258	0.201	0.375	0.229	0.705	0.436	0.284	0.011
Compound_7	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1N)O)O	0.059	0.355	0.017	0.359	0.017	0.121	0.001	0.783	0.116	0.009	0.067
Compound_8	COc1cccc(c1OP(=O)(O)O)C=O	0.41	0.171	0.197	0.287	0.108	0.109	0.523	-0.0	0.704	0.2	0.428
Compound_9	O=C1OC[C@@H]2N1c1c(NC2)nc([nH]c1=O)N	0.389	0.605	0.018	0.456	0.099	0.085	0.0	0.072	0.155	0.022	0.671
Compound_10	Nc1nc(N)c2c(n1)ncc(c2C)CNc1cccc2c1cccn2	0.569	0.578	0.923	0.486	0.802	0.623	0.228	0.951	0.819	0.158	0.748
Compound_11	OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N)N2	0.101	0.376	0.013	0.161	0.201	0.432	0.002	0.095	0.08	0.051	0.267
Compound_12	Cc1ncc2c(n1)N[C@]1(N(C2)C(=C(S1)CCO[P@@](=O)(OP(=O)(O)O)O)C)[C@@H](O)C	0.557	0.689	0.012	0.202	0.126	0.574	0.002	0.025	0.302	0.91	0.296
Compound_13	Clc1ccc(c(c1)Cl)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C	0.461	0.62	0.547	0.531	0.765	0.718	0.271	0.243	0.456	0.799	0.341
Compound_14	O=C[C@@H]([C@@H](C(=O)O)NC(=O)N1CCN(CC1)C(=O)NC(C)(C)C)CCCNC(=N)N	0.058	0.243	0.02	0.117	0.044	0.598	0.003	0.078	0.352	0.266	0.16
Compound_15	C[C@@H](OP(=O)(O)O)CNCc1c(cnc(c1O)C)COP(=O)(O)O	0.185	0.449	0.004	0.139	0.069	0.577	0.002	0.016	0.376	0.021	0.179
Compound_16	N#CN1CC[C@H](C1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C	0.113	0.465	0.16	0.218	0.022	0.119	0.005	0.409	0.548	0.047	0.242
Compound_17	CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N	0.524	0.606	0.092	0.244	0.092	0.187	0.014	0.364	0.329	0.061	0.458
Compound_18	O=N(=O)c1cccc(c1)c1sc2c(c1)n1c(c2)c(=O)n(c1=S)CCCN1CCOCC1	0.648	0.54	0.471	0.476	0.538	0.751	0.155	0.671	0.42	0.94	0.433
Compound_19	OP(=O)(Oc1cccc2c1NCCC2)O	0.305	0.388	0.547	0.275	0.205	0.025	0.007	0.004	0.712	0.141	0.204
Compound_20	OCCOCCOCCOCCOCCOCCOCCOCCOCC	0.628	0.118	0.285	0.488	0.21	0.719	0.673	0.151	0.208	0.895	0.629
Compound_21	OC[C@H]1O[C@H](C[C@@H]1O)N1CCC(=O)NC1=O	0.291	0.239	0.001	0.277	0.029	0.154	0.001	0.038	0.18	0.044	0.521
Compound_22	OC[C@H]1O[C@@H](C[C@@H]1O)N1CCC(=O)NC1=O	0.291	0.239	0.001	0.277	0.029	0.154	0.001	0.038	0.18	0.044	0.521
Compound_23	CC(CCNC(=O)[C@H](NC(=O)[C@H](CC(=O)O)O)CCc1ccccc1)C	0.064	0.279	0.015	0.153	0.021	0.028	0.001	0.11	0.295	0.014	0.009
Compound_24	CC(CCNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)O)CCc1ccccc1)C	0.064	0.279	0.015	0.153	0.021	0.028	0.001	0.11	0.295	0.014	0.009
Compound_25	COc1cccc(c1)N1C(=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N)CN1CCOCC1	0.602	0.599	0.049	0.232	0.585	0.651	0.009	0.04	0.388	0.035	0.327
Compound_26	SCc1ccccc1I	0.787	0.197	0.714	0.646	0.183	0.303	0.999	0.626	0.557	0.992	0.493
Compound_27	OC(=O)[C@H](CC1=CC(=N)C(=CC1=O)O)N	0.245	0.493	0.036	0.228	0.014	0.075	0.012	0.769	0.099	0.003	0.089
Compound_28	N#N=N[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O	0.177	0.302	0.022	0.222	0.163	0.164	0.012	0.002	0.234	0.036	0.277
Compound_29	C[C@@H](C(c1ccccc1)c1ccccc1)Nc1ncnc2c1cc(F)c(c2)F	0.367	0.709	0.968	0.459	0.894	0.822	0.806	0.866	0.753	0.769	0.194
Compound_30	OC[C@@H](COc1ccc(cc1)N(=O)=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.128	0.378	0.027	0.399	0.72	0.482	0.0	0.14	0.289	0.226	0.131
Compound_31	CCCC(=N)NCCC[C@@H](C(=O)O)N	0.007	0.106	0.03	0.109	0.019	0.033	0.0	0.013	0.055	0.003	0.022
Compound_32	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc(=O)[nH]c1=O)COP(=O)(O)O	0.44	0.248	0.005	0.432	0.148	0.231	0.346	0.002	0.215	0.039	0.5
Compound_33	CCOC(=O)c1c(C)nn(c1C)c1ccccc1Cl	0.418	0.682	0.775	0.554	0.743	0.521	0.959	0.77	0.576	0.301	0.891
Compound_34	CCCCn1c(Cc2cccc(c2)OC)nc2c1ncnc2N	0.319	0.722	0.614	0.486	0.386	0.762	0.114	0.811	0.622	0.785	0.646
Compound_35	OC(=O)[C@H]([C@H](OP(=O)(O)O)O)N	0.097	0.143	0.001	0.164	0.06	0.067	0.001	0.003	0.106	0.002	0.123
Compound_36	Ic1ccc2c(c1)CNCC2	0.037	0.217	0.463	0.34	0.029	0.252	0.0	0.026	0.402	0.059	0.091
Compound_37	CCCCCC(=O)O[C@@H](CC[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC	0.395	0.179	0.008	0.593	0.513	0.518	0.132	0.007	0.02	0.042	0.362
Compound_38	O=Cc1cc(C)cc(c1OP(=O)(O)O)C=O	0.417	0.172	0.392	0.303	0.064	0.274	0.508	0.001	0.915	0.309	0.382
Compound_39	O=C(c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N)OP(=O)(O)O	0.4	0.483	0.103	0.363	0.279	0.404	0.014	0.013	0.474	0.002	0.274
Compound_40	CC(C[C@H](C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)NC(=O)N1CCOCC1)C	0.397	0.426	0.437	0.442	0.203	0.459	0.519	0.389	0.42	0.893	0.195
Compound_41	N[C@H]1C(=CC=CC1=C)C	0.537	0.445	0.754	0.555	0.074	0.079	0.018	0.902	0.929	0.972	0.666
Compound_42	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc2c1cccc2)CC[C@@H](C(=O)O)N	0.101	0.421	0.239	0.416	0.228	0.119	0.14	0.048	0.278	0.075	0.345
Compound_43	C=CCN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C	0.571	0.752	0.712	0.46	0.547	0.66	0.163	0.556	0.414	0.241	0.65
Compound_44	CCCCn1c(Cc2ccc(cc2)OC)nc2c1ncnc2N	0.317	0.722	0.61	0.498	0.509	0.864	0.124	0.771	0.854	0.785	0.646
Compound_45	CN(C1=CCC2=C(c3ccc(cc3C(=O)O)N3C(=O)C=CC3=O)c3c(OC2=C1)cc(cc3)N(C)C)C	0.713	0.871	0.091	0.391	0.914	0.514	0.992	0.601	0.52	0.839	0.637
Compound_46	CCNC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C	0.886	0.316	0.881	0.558	0.159	0.78	0.861	0.927	0.794	0.968	0.359
Compound_47	OC(=O)[C@@H]1NC=C[C@H]1C	0.009	0.321	0.1	0.188	0.104	0.001	0.001	0.18	0.082	0.068	0.351
Compound_48	O[C@H]1CO[C@@H]([C@@H]1O)COP(=O)(O)O	0.654	0.391	0.005	0.323	0.078	0.131	0.027	0.007	0.284	0.806	0.123
Compound_49	O[C@H]1[C@H](C[C@@H]([C@H]1O)COP(=O)(O)O)O[P@](=O)(OP(=O)(O)O)O	0.463	0.261	0.001	0.32	0.603	0.643	0.047	0.011	0.39	0.072	0.188
Compound_50	COc1cc(ccc1OC)C(=O)N1CCCc2c1ccc(c2)C1=NNC(=O)S[C@@H]1C	0.793	0.787	0.949	0.367	0.595	0.778	0.835	0.793	0.406	0.086	0.205
Compound_51	O=C([C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)S)N[C@H](C(=O)O)Cc1ccc(cc1)O	0.432	0.519	0.003	0.244	0.709	0.792	0.121	0.139	0.393	0.245	0.044
Compound_52	N[C@@H]1S[C@@H](O)c2c(O1)cccc2	0.148	0.573	0.11	0.395	0.131	0.304	0.016	0.017	0.334	0.758	0.511
Compound_53	O=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CSCc1ccccc1	0.362	0.36	0.09	0.272	0.372	0.553	0.14	0.088	0.426	0.983	0.54
Compound_54	CC(=CCCN([C@H]1CCC(=CC1)C)C)C	0.52	0.302	0.088	0.175	0.056	0.389	0.003	0.122	0.579	0.052	0.307
Compound_55	N[C@H](C(=O)O)CNC(=O)c1ccccc1	0.011	0.19	0.02	0.096	0.005	0.061	0.011	-0.0	0.128	0.001	0.028
Compound_56	Oc1cccc(c1)[C@@H]1CC(=NN1C(=O)C)c1ccccc1Cl	0.38	0.643	0.929	0.635	0.549	0.76	0.35	0.946	0.343	0.29	0.516
Compound_57	Fc1cccc(c1C(=O)c1ccc2n(c1)c(c(n2)N)C(=O)c1ccccc1)F	0.305	0.603	0.934	0.491	0.583	0.674	0.979	0.563	0.352	0.652	0.41
Compound_58	O=CNCCCCCCCCN1C[C@H](C)O[C@@H](C1)C	0.113	0.164	0.003	0.11	0.023	0.105	0.001	0.223	0.377	0.005	0.012
Compound_59	O=C(C12CC3CC(C2)CC(C1)C3)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C	0.331	0.523	0.136	0.194	0.441	0.763	0.933	0.647	0.406	0.005	0.185
Compound_60	O=C(c1cccc(c1)N(=O)=O)Nc1ccccc1Oc1ccc(c(c1)C(=O)O)C(=O)O	0.603	0.711	0.613	0.558	0.899	0.722	0.989	0.712	0.403	0.964	0.638
Compound_61	Nc1nc2ncc(nc2c(=O)[nH]1)CO[P@](=O)(OP(=O)(O)O)O	0.367	0.525	0.005	0.215	0.185	0.525	0.001	0.02	0.446	0.002	0.309
Compound_62	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)c1c[nH]c(=O)c(c1)C	0.712	0.512	0.002	0.323	0.31	0.188	0.222	0.002	0.195	0.081	0.343
Compound_63	COC(=O)C1=C(C)CC(=O)c2c1cc1c(c2O)C(=O)c2c(C1=O)cccc2O	0.895	0.669	0.594	0.681	0.411	0.635	0.987	0.992	0.533	0.687	0.848
Compound_64	O=CN(C1CCC1)C1CCCC1	0.457	0.307	0.164	0.484	0.206	0.666	0.01	0.735	0.38	0.99	0.666
Compound_65	F[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.767	0.398	0.032	0.324	0.568	0.454	0.279	0.084	0.417	0.117	0.516
Compound_66	Nc1nnc2c(c1)CCc1c2cccc1	0.407	0.793	0.89	0.776	0.186	0.573	0.534	0.945	0.88	0.302	0.207
Compound_67	O=c1nc[nH]c2c1[nH]cc2	0.271	0.435	0.375	0.399	0.249	0.611	0.001	0.215	0.713	0.068	0.317
Compound_68	CCSCC[C@@H]([C@@H](C(=O)N[C@H](c1cccc2c1cccc2)C)O)N	0.122	0.521	0.084	0.362	0.046	0.27	0.137	0.131	0.328	0.11	0.132
Compound_69	O=C([C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)C(=O)C	0.283	0.472	0.122	0.264	0.187	0.646	0.382	0.975	0.294	0.234	0.093
Compound_70	CC(=O)N(c1cccc(c1)c1nnc2n1nc(cc2)c1ccccc1)C	0.651	0.733	0.775	0.734	0.484	0.862	0.631	0.837	0.806	0.069	0.241
Compound_71	OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1N(=O)=O)O)O)O	0.175	0.351	0.061	0.221	0.298	0.159	0.002	0.132	0.133	0.143	0.562
Compound_72	OCC(=O)[C@@H]([C@@H](CSCC[C@@H](C(=O)O)N)O)O	0.052	0.113	0.003	0.219	0.204	0.064	0.002	0.076	0.232	0.009	0.115
Compound_73	NC(=NCCCN)NO	0.06	0.145	0.26	0.182	0.023	0.066	-0.0	0.001	0.191	0.009	0.407
Compound_74	CCCC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccc(cc1)Br)CC(C)C)C=O	0.19	0.308	0.861	0.425	0.21	0.619	0.001	0.668	0.456	0.324	0.106
Compound_75	NCc1cc(CSc2ccccc2)c2c(c1)c(=O)[nH]c(n2)N	0.486	0.508	0.781	0.599	0.806	0.63	0.89	0.682	0.575	0.006	0.878
Compound_76	CO[C@H](C(=O)[C@H]([C@H](O)C)O)[C@H]1CC(=O)c2c(C1)cc1c(c2O)c(O)c(cc1)[C@@H](CC)C	0.894	0.797	0.009	0.585	0.076	0.465	0.695	0.806	0.558	0.47	0.945
Compound_77	OC[C@H]([C@H]([C@H](Cn1c(=O)c(CCC(=O)O)nc2c1[nH]c(=O)[nH]c2=O)O)O)O	0.402	0.37	0.005	0.251	0.205	0.703	0.013	0.043	0.088	0.153	0.311
Compound_78	CC(NCc1ccc(cc1)C[C@@H](C(=O)O)N)C	0.035	0.154	0.006	0.175	0.008	0.014	0.0	0.003	0.129	0.0	0.0
Compound_79	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]1O)O[P@@](=O)(CP(=O)(O)O)O	0.37	0.389	0.019	0.339	0.195	0.349	0.025	0.005	0.332	0.517	0.235
Compound_80	Oc1cc2[C@@H](CCc2cc1)NCC#C	0.297	0.412	0.042	0.284	0.297	0.211	0.002	0.104	0.457	0.253	0.531
Compound_81	CO[C@@H]1C(=O)CC[C@@]([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)(C)O	0.869	0.688	0.035	0.485	0.797	0.262	0.907	0.893	0.289	0.112	0.564
Compound_82	O[P@@H](=O)Oc1ccccc1C(=O)O	0.075	0.196	0.183	0.178	0.094	0.022	0.031	0.206	0.657	0.661	0.29
Compound_83	ClC[C@@H]([C@H](Cc1ccccc1)N)O	0.224	0.172	0.056	0.449	0.019	0.149	0.006	0.595	0.59	0.017	0.424
Compound_84	Cc1cccc(n1)C1=C(CNN1)c1ccc2c(n1)cccn2	0.485	0.718	0.288	0.46	0.539	0.676	0.112	0.882	0.571	0.0	0.353
Compound_85	Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O	0.367	0.378	0.002	0.291	0.229	0.34	0.15	0.029	0.39	0.247	0.493
Compound_86	Brc1ccc(cc1)[C@H](NC(=O)[C@]1([S@](=O)C)[C@H](C1(Cl)Cl)C)C	0.323	0.528	0.657	0.465	0.271	0.642	0.277	0.673	0.401	0.991	0.608
Compound_87	Fc1ccc(cc1)c1c2CCCn2nc1c1cccc(n1)C	0.433	0.707	0.968	0.67	0.694	0.576	0.464	0.546	0.932	0.002	0.277
Compound_88	NCCCCCC[C@@H](C(=O)O)N	0.032	0.056	0.015	0.123	0.036	0.008	0.001	0.002	0.033	0.0	0.043
Compound_89	N#N=N[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O	0.225	0.302	0.009	0.195	0.2	0.468	0.012	0.002	0.342	0.036	0.294
Compound_90	N[C@H](Cc1ccccc1F)CC(=O)N1Cc2ccccc2C[C@H]1C(=O)N	0.4	0.457	0.036	0.238	0.035	0.24	0.006	0.014	0.359	0.657	0.253
Compound_91	NC(=O)c1cc(cc(c1)c1ccc(cc1)c1ccccc1)C(=O)O	0.332	0.548	0.091	0.331	0.29	0.977	0.994	0.252	0.643	0.008	0.201
Compound_92	CCOc1cc([C@H](C(=O)O)Nc2ccc(cc2)C(=N)N)c(c(c1)O[C@H]1COCC1)F	0.442	0.595	0.532	0.458	0.853	0.505	0.725	0.821	0.464	0.85	0.402
Compound_93	FC([C@H]1CCCCN1)(CNc1nccc2c1nc(o2)Cc1ccccc1n1cncn1)F	0.515	0.746	0.895	0.457	0.632	0.705	0.971	0.144	0.618	0.019	0.29
Compound_94	O[C@@H]1[C@H](N)[C@H](O[C@H]1n1cnc2c1ncnc2N(C)C)COP(=O)(O)O	0.556	0.645	0.082	0.367	0.088	0.317	0.012	0.02	0.441	0.035	0.43
Compound_95	Clc1cccc(c1C(=O)c1ccc2n(c1)cc(n2)Nc1ccc(cc1)S(=O)(=O)N)Cl	0.387	0.401	0.036	0.208	0.598	0.67	0.989	0.176	0.151	0.037	0.307
Compound_96	O=c1ccc2c([nH]1)CCC[C@H]2NCCCCCCCCCCNc1c2CCCCc2nc2c1cccc2	0.592	0.604	0.871	0.342	0.958	0.934	0.165	0.127	0.707	0.004	0.366
Compound_97	O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCNc1c2CCCCc2nc2c1cccc2	0.592	0.604	0.871	0.342	0.958	0.934	0.165	0.127	0.707	0.004	0.366
Compound_98	C(CCCNc1ccnc2c1cccc2)CCCCNc1c2CCCCc2nc2c1cccc2	0.194	0.411	0.917	0.366	0.771	0.915	0.668	0.042	0.748	0.04	0.426
Compound_99	NCCCCCCCCNc1c2CCCCc2nc2c1cccc2	0.208	0.418	0.904	0.346	0.821	0.85	0.017	0.051	0.549	0.029	0.283
Compound_100	CC[C@@H](C[C@H](c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c(C2=O)cccc1O)O)O	0.783	0.734	0.158	0.593	0.914	0.956	0.937	0.87	0.486	0.603	0.835
Compound_101	Fc1ccc(cc1)Oc1cccc(c1)NS(=O)(=O)N1CCC(CC1)NCc1ccccc1O	0.476	0.471	0.819	0.576	0.923	0.555	0.418	0.731	0.373	0.291	0.462
Compound_102	CCNCCCNCCCNCCC	0.056	0.137	0.034	0.3	0.018	0.006	0.001	0.034	0.406	0.936	0.251
Compound_103	O=C(NC(=O)c1ccccc1Cl)Nc1cc(Cl)c(c(c1)Cl)OCCCCCCC(=O)O	0.729	0.617	0.849	0.667	0.902	0.823	0.888	0.455	0.399	0.817	0.474
Compound_104	O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(cc1Cl)OCCCC(=O)O	0.612	0.558	0.712	0.598	0.912	0.731	0.939	0.395	0.424	0.356	0.373
Compound_105	O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(c(c1C)C)OCCCC(=O)O	0.53	0.713	0.714	0.641	0.952	0.791	0.856	0.444	0.435	0.291	0.191
Compound_106	O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1cccc(c1C)OCCCCC(=O)O	0.625	0.654	0.581	0.581	0.96	0.654	0.96	0.452	0.429	0.541	0.263
Compound_107	NCCCSC[C@@H](CO)N	0.043	0.095	0.012	0.245	0.111	0.026	0.001	0.004	0.132	0.018	0.15
Compound_108	N[C@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N1C=C[C@@](NC1=O)(N)O)CCN(C(=N)N)C	0.579	0.358	0.0	0.298	0.173	0.669	0.058	0.767	0.261	0.009	0.606
Compound_109	O=CCCCC1CCNCC1	0.085	0.119	0.072	0.363	0.008	0.261	0.001	0.089	0.266	0.111	0.043
Compound_110	O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)CCCOc1ccccc1)C(=O)O	0.391	0.507	0.042	0.348	0.805	0.297	0.637	0.653	0.216	0.794	0.224
Compound_111	O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O	0.022	0.414	0.029	0.341	0.015	0.026	0.001	0.239	0.169	0.203	0.071
Compound_112	OC[C@H]1C[C@@H](S/C(=N\OS(=O)(=O)O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.493	0.536	0.001	0.263	0.532	0.641	0.506	0.12	0.26	0.102	0.417
Compound_113	CC[C@@H](Nc1nc(NCc2ccccc2O)c2c(n1)n(cn2)C(C)C)CO	0.527	0.465	0.459	0.512	0.45	0.791	0.018	0.637	0.273	0.44	0.737
Compound_114	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@]([C@@H]1O)(O)C(=O)O	0.324	0.283	0.001	0.198	0.108	0.283	0.012	0.009	0.094	0.024	0.152
Compound_115	Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)nc[nH]2	0.394	0.61	0.974	0.577	0.63	0.591	0.014	0.048	0.407	0.056	0.312
Compound_116	C=CCN([C@@H](Cc1ccccc1)C)C	0.035	0.27	0.162	0.13	0.008	0.211	0.003	0.266	0.098	0.065	0.08
Compound_117	COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.309	0.223	0.026	0.489	0.13	0.123	0.766	0.219	0.291	0.302	0.082
Compound_118	OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O	0.376	0.335	0.016	0.332	0.114	0.313	0.145	0.111	0.482	0.25	0.047
Compound_119	F[C@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O	0.711	0.519	0.116	0.344	0.801	0.663	0.201	0.172	0.453	0.256	0.929
Compound_120	CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1ccc(c2)C(=O)c1ccccc1	0.236	0.669	0.785	0.526	0.915	0.908	0.999	0.666	0.511	0.901	0.658
Compound_121	O=C(N[C@H](C(=O)NCC(=O)O)C[S@@](=O)O)CC[C@@H](C(=O)O)N	0.018	0.029	0.007	0.284	0.235	0.209	0.0	0.002	0.098	0.1	0.368
Compound_122	O=C1[C@@H]2C3CCC([C@@H]2C(=O)N1c1ccc(c2c1cccc2)N(=O)=O)CC3	0.96	0.602	0.56	0.467	0.55	0.849	0.743	0.938	0.46	0.974	0.39
Compound_123	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1cc(n2)CNc1ccccc1)O	0.497	0.735	0.893	0.426	0.106	0.362	0.001	0.527	0.16	0.115	0.673
Compound_124	CC(=O)c1cccc(c1)c1cnc2n1nc(NCC1CC1)cc2	0.31	0.705	0.006	0.628	0.343	0.689	0.383	0.715	0.725	0.014	0.267
Compound_125	Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2[nH]c(n1)C(C)(C)C	0.426	0.613	0.978	0.554	0.443	0.747	0.992	0.665	0.466	0.752	0.507
Compound_126	CSc1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br	0.4	0.603	0.52	0.559	0.66	0.652	0.312	0.177	0.488	0.898	0.71
Compound_127	Brc1c(Br)c(Br)c(c2c1nc1n2CCN1C)Br	0.268	0.678	0.259	0.437	0.628	0.652	0.15	0.59	0.656	0.319	0.535
Compound_128	NCCO[P@@](=O)(OC[C@H](COC(=O)C)O)O	0.19	0.101	0.001	0.365	0.059	0.043	0.001	0.0	0.383	0.004	0.068
Compound_129	O[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)[C@@H](COP(=O)(O)O)O	0.558	0.203	0.005	0.31	0.098	0.297	0.066	0.004	0.281	0.241	0.116
Compound_130	CCC=CC=CC=CCCCCCCCCCC(=O)O	0.913	0.05	0.22	0.121	0.483	0.044	0.986	0.15	0.048	0.975	0.188
Compound_131	SCCC(=O)SCCC=O	0.417	0.044	0.092	0.615	0.281	0.57	0.995	0.611	0.376	0.974	0.936
Compound_132	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)c1c[nH]c2c1[nH]cnc2=O	0.708	0.471	0.01	0.296	0.58	0.646	0.01	0.013	0.19	0.014	0.199
Compound_133	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O	0.496	0.471	0.043	0.329	0.465	0.578	0.002	0.012	0.169	0.004	0.303
Compound_134	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@@H](O2)P(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O	0.498	0.471	0.041	0.307	0.376	0.523	0.002	0.01	0.134	0.003	0.357
Compound_135	Cc1cccc(c1)CNC(=O)c1ncnc(c1)C(=O)NCc1cccc(c1)C	0.435	0.574	0.952	0.42	0.312	0.7	0.022	0.399	0.526	0.004	0.4
Compound_136	O=C(c1ncnc(c1)C(=O)NCc1ccc(c(c1)C)F)NCc1ccc(c(c1)C)F	0.53	0.561	0.926	0.431	0.539	0.699	0.072	0.151	0.558	0.013	0.186
Compound_137	O=C(c1ncnc(c1)C(=O)NCc1cccnc1)NCc1cccnc1	0.343	0.537	0.842	0.402	0.466	0.618	0.039	0.032	0.386	0.029	0.668
Compound_138	Cc1cc(C)cc([n+]1CCc1ccc(cc1)S(=O)(=O)N)C	0.037	0.561	0.006	0.179	0.377	0.665	0.002	0.007	0.358	0.033	0.187
Compound_139	OC(=O)CC[C@@](C(=O)O)(NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.193	0.555	0.02	0.132	0.093	0.306	0.001	0.02	0.392	0.137	0.2
Compound_140	CSCC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)NC(=O)[C@@H]([C@@H](O)C)NS(=O)(=O)CCC	0.205	0.242	0.063	0.421	0.071	0.545	0.134	0.784	0.376	0.069	0.208
Compound_141	Cc1ncc(c(n1)N)C[n+]1cccc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.197	0.6	0.022	0.28	0.145	0.594	0.001	0.014	0.485	0.143	0.277
Compound_142	O=C1NC(=O)/C(=C/c2ccc3c(c2)nccn3)/S1	0.307	0.656	0.481	0.426	0.181	0.26	0.017	0.318	0.397	0.505	0.577
Compound_143	CC[C@@H](Nc1nc(N(Cc2ccccc2)C)c2c(n1)n(cn2)C(C)C)CO	0.454	0.559	0.759	0.364	0.287	0.821	0.018	0.134	0.25	0.868	0.657
Compound_144	CCSC(=NOS(=O)(=O)O)Cc1ccccc1	0.389	0.388	0.032	0.278	0.481	0.569	0.997	0.047	0.213	0.622	0.341
Compound_145	CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(=O)(O)O)[C@@]2(O[C@H]1[C@@](O)(SC2)C(=O)N)C(=O)O	0.457	0.535	0.001	0.181	0.435	0.292	0.043	0.004	0.358	0.027	0.152
Compound_146	NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc(cc1)C(=N)N	0.773	0.583	0.607	0.598	0.5	0.793	0.136	0.89	0.39	0.523	0.851
Compound_147	O[C@H]1C[C@H](O)CC(=C/C=C/2\CCC[C@]3([C@@H]2CC[C@@H]3[C@@H](CC#CC(O)(C)C)C)C)C1	0.94	1.0	0.375	0.711	0.837	0.981	0.343	0.971	0.427	0.989	0.6
Compound_148	Cn1nc(cc1NS(=O)(=O)O)c1ccccc1	0.29	0.318	0.1	0.396	0.322	0.619	0.08	0.461	0.302	0.025	0.406
Compound_149	O[C@@H]1[C@@H](CS[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)N(=O)=O	0.577	0.598	0.245	0.435	0.905	0.84	0.101	0.153	0.247	0.912	0.651
Compound_150	ONC(=O)/C=C/c1ccc(cc1)Cl	0.813	0.401	0.958	0.566	0.34	0.875	0.985	0.719	0.418	0.919	0.258
Compound_151	CC(=CC=CC(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C	0.944	0.269	0.785	0.523	0.905	0.898	0.997	0.884	0.934	0.994	0.576
Compound_152	N#Cc1ccc(cc1)C(=O)N(c1ccccn1)C[C@H](N1CCN(CC1)c1cccc2c1OCCO2)C	0.162	0.755	0.082	0.172	0.406	0.587	0.542	0.391	0.471	0.5	0.651
Compound_153	OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O	0.479	0.375	0.015	0.518	0.139	0.457	0.054	0.09	0.524	0.55	0.091
Compound_154	COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C	0.841	0.658	0.817	0.628	0.827	0.587	0.981	0.399	0.155	0.896	0.952
Compound_155	OC(=O)COc1cc(Cl)ccc1C(=O)NCc1ccc(cc1F)Br	0.215	0.474	0.21	0.406	0.331	0.646	0.812	0.283	0.393	0.838	0.571
Compound_156	OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)N(=O)=O	0.433	0.585	0.277	0.444	0.489	0.604	0.396	0.528	0.337	0.953	0.556
Compound_157	OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(cc1F)Br	0.198	0.493	0.053	0.391	0.291	0.645	0.93	0.367	0.422	0.885	0.575
Compound_158	O=C([C@@H]1CCCN1C(=O)CNC1CCCC1)NCc1ccc(cc1)C(=N)N	0.153	0.32	0.004	0.252	0.02	0.465	0.123	0.091	0.281	0.021	0.062
Compound_159	Cc1cccc(c1)C(=O)c1ccnc(c1)NCc1ccc(cc1)C(=N)N	0.415	0.629	0.545	0.555	0.166	0.897	0.278	0.264	0.527	0.01	0.175
Compound_160	O=C(c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2)Nc1ccccc1C(=O)O	0.253	0.435	0.745	0.495	0.348	0.709	0.425	0.2	0.433	0.021	0.286
Compound_161	CCc1nc(N)nc(c1c1ccccc1)N	0.479	0.598	0.621	0.543	0.329	0.844	0.019	0.901	0.569	0.024	0.533
Compound_162	N#CNC(=NCCCCCCOc1ccc(cc1)Cl)Nc1ccncc1	0.182	0.523	0.268	0.486	0.579	0.616	0.036	0.632	0.268	0.735	0.552
Compound_163	O=C(c1ccc(cc1)Oc1ccccc1)NCc1ccccn1	0.355	0.571	0.706	0.418	0.354	0.933	0.058	0.552	0.82	0.005	0.476
Compound_164	CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1	0.525	0.664	0.868	0.616	0.011	0.24	0.974	0.951	0.814	0.231	0.946
Compound_165	Oc1ccc(cc1)/C=C/C(=O)O[C@H]([C@@H](OC(=O)/C=C/c1ccc(cc1)O)CC(=O)O)C(=O)O	0.87	0.561	0.164	0.416	0.801	0.774	0.951	0.816	0.359	0.403	0.43
Compound_166	CC(=O)Nc1ccc(cc1)C=NNC(=S)N	0.514	0.298	0.937	0.531	0.093	0.098	0.106	0.019	0.557	0.207	0.172
Compound_167	O=C(N[C@H]([C@H](C(=O)O)O)Cc1ccccc1)OCc1ccccc1	0.181	0.584	0.025	0.247	0.034	0.399	0.29	0.799	0.244	0.109	0.315
Compound_168	OC(=O)CCC(=O)c1ccccc1N	0.381	0.387	0.321	0.127	0.281	0.223	0.974	0.026	0.511	0.0	0.067
Compound_169	OC(=O)c1[nH]c(c(c1c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)C(=O)O	0.419	0.486	0.706	0.424	0.74	0.651	0.978	0.457	0.711	0.117	0.958
Compound_170	ONC(=O)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1cccc(c1)O	0.35	0.679	0.239	0.38	0.377	0.444	0.005	0.145	0.33	0.747	0.479
Compound_171	CC[C@@H](NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CO	0.202	0.719	0.661	0.513	0.646	0.868	0.553	0.18	0.296	0.64	0.877
Compound_172	CC[C@H](NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CO	0.202	0.719	0.661	0.513	0.646	0.868	0.553	0.18	0.296	0.64	0.877
Compound_173	Oc1ccc2c(c1)sc(n2)S(=O)(=O)N	0.931	0.377	0.597	0.327	0.615	0.689	0.484	0.205	0.637	0.008	0.127
Compound_174	Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)C(=O)CC2	0.439	0.779	0.284	0.572	0.517	0.735	0.941	0.363	0.4	0.056	0.15
Compound_175	SC[C@H](C(=O)O)CCCc1ccccc1	0.401	0.139	0.069	0.203	0.235	0.215	0.933	0.121	0.214	0.013	0.137
Compound_176	CN(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)CCO[P@@](=O)(OP(=O)(O)O)O	0.336	0.195	0.013	0.199	0.148	0.3	0.796	0.094	0.423	0.067	0.342
Compound_177	O=C(Nc1cc(nn1c1cccc(c1)N)C(C)(C)C)Nc1ccccc1	0.398	0.632	0.647	0.552	0.703	0.782	0.021	0.909	0.738	0.022	0.397
Compound_178	NC(=NC(=O)c1ccc(c(c1)S(=O)(=O)C)C(C)C)N	0.323	0.354	0.769	0.549	0.083	0.52	0.388	0.333	0.37	0.018	0.241
Compound_179	Clc1ccc2c(c1)c(c[nH]2)C(=O)/C=C(\c1n[nH]nn1)/O	0.505	0.608	0.994	0.497	0.485	0.665	0.41	0.659	0.904	0.18	0.728
Compound_180	OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O	0.394	0.544	0.153	0.426	0.702	0.434	0.576	0.043	0.168	0.459	0.549
Compound_181	N#Cc1ccc(cc1)[C@H](c1cncn1C)OCc1nc(Cl)c(cc1c1cccc(c1)Cl)C#N	0.568	0.67	0.767	0.785	0.597	0.67	0.938	0.156	0.521	0.084	0.888
Compound_182	OC(=O)[C@H](C[C@H](C(=O)O)N)Cc1ccc2c(c1)cccc2	0.089	0.343	0.215	0.318	0.069	0.241	0.666	0.192	0.263	0.022	0.123
Compound_183	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=O	0.513	0.535	0.004	0.317	0.192	0.612	0.037	0.196	0.078	0.007	0.306
Compound_184	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1ncnc2N	0.351	0.694	0.059	0.322	0.137	0.692	0.003	0.405	0.22	0.002	0.606
Compound_185	Fc1ccc(c(c1)F)Sc1ccc2n(n1)cnc(=O)c2c1c(Cl)cccc1Cl	0.612	0.56	0.777	0.727	0.864	0.712	0.983	0.501	0.478	0.024	0.619
Compound_186	ONC(=O)/C=C/c1cc(cn1C)C(=O)Cc1ccccc1	0.385	0.523	0.693	0.447	0.115	0.605	0.027	0.856	0.367	0.158	0.377
Compound_187	O=C(NC1CCCCC1)NCCCCCC(=O)O	0.034	0.263	0.044	0.145	0.04	0.056	0.0	0.024	0.322	0.003	0.062
Compound_188	O=C(NC1CCCCC1)NCCCCCCC(=O)O	0.029	0.263	0.044	0.145	0.038	0.052	0.0	0.024	0.301	0.003	0.062
Compound_189	O=C(N[C@@H](C(=O)N1CCCCC1)CCNc1ccncc1)CNS(=O)(=O)C1CCCCC1	0.176	0.393	0.461	0.271	0.141	0.576	0.023	0.127	0.385	0.317	0.308
Compound_190	OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)N	0.468	0.529	0.006	0.149	0.084	0.145	0.051	0.02	0.163	0.232	0.512
Compound_191	CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.637	0.64	0.429	0.479	0.213	0.257	0.005	0.935	0.4	0.031	0.749
Compound_192	O[C@@H]1[C@H](O)[C@H](O[C@H]1c1n[nH]c2c1ncnc2N)COP(=O)(O)O	0.518	0.647	0.092	0.409	0.387	0.639	0.017	0.027	0.521	0.017	0.5
Compound_193	NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc1[nH]cnc1)N=C(CN)O	0.337	0.28	0.017	0.212	0.21	0.724	0.001	0.03	0.165	0.036	0.184
Compound_194	O=C1NC(=O)[C@@]2(N1)O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O	0.19	0.406	0.002	0.226	0.198	0.357	0.009	0.013	0.275	0.036	0.311
Compound_195	COC=C[C@@H](C(=O)O)N	0.086	0.087	0.022	0.208	0.127	0.006	0.011	0.015	0.156	0.17	0.356
Compound_196	CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O	0.225	0.335	0.008	0.361	0.114	0.313	0.145	0.114	0.482	0.25	0.047
Compound_197	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(nc1=O)N)COP(=O)(O)O	0.525	0.369	0.012	0.485	0.124	0.07	0.007	0.008	0.2	0.008	0.415
Compound_198	O=C(O[C@@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC(=O)C=C1CC3)CC[C@@H]2C(=O)C)CCC(=O)O	0.847	1.0	0.048	0.392	0.896	0.946	0.054	0.694	0.413	0.99	0.12
Compound_199	NCC(=O)N[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.123	0.422	0.001	0.263	0.064	0.127	0.001	0.0	0.194	0.003	0.12
Compound_200	Nc1nc2ccccc2c(=O)[nH]1	0.579	0.572	0.896	0.531	0.199	0.098	0.654	0.309	0.717	0.031	0.356
Compound_201	O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(cc1)O	0.265	0.61	0.424	0.523	0.465	0.55	0.442	0.966	0.456	0.111	0.059
Compound_202	OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C[C@H](C(=O)O)C)/C	0.133	0.468	0.433	0.194	0.099	0.013	0.003	0.08	0.25	0.03	0.516
Compound_203	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O	0.482	0.349	0.006	0.304	0.12	0.101	0.031	0.0	0.209	0.077	0.393
Compound_204	Nc1nc(ncc1CO[P@@](=O)(OP(=O)(O)O)O)C(F)(F)F	0.243	0.497	0.014	0.263	0.148	0.524	0.411	0.026	0.52	0.003	0.217
Compound_205	Fc1cc(cc(c1N)Cl)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N	0.244	0.278	0.003	0.137	0.679	0.639	0.085	0.125	0.318	0.095	0.35
Compound_206	OC[C@H]1O[C@@H](Sc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)O	0.631	0.47	0.18	0.449	0.564	0.569	0.065	0.254	0.365	0.103	0.68
Compound_207	OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O	0.942	0.547	0.101	0.598	0.899	0.483	0.707	0.279	0.607	0.108	0.546
Compound_208	O=C(OC(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1	0.6	0.632	0.659	0.558	0.155	0.679	0.006	0.99	0.428	0.302	0.605
Compound_209	O=C(C(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1	0.613	0.632	0.935	0.443	0.131	0.685	0.005	0.985	0.4	0.468	0.364
Compound_210	OC(=O)[C@@H](C[P@](=O)([C@@H](CCc1ccccc1)N)O)Cc1ccccc1	0.181	0.394	0.003	0.242	0.687	0.434	0.375	0.022	0.106	0.012	0.225
Compound_211	SCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O	0.088	0.133	0.006	0.321	0.093	0.197	0.001	0.171	0.295	0.043	0.101
Compound_212	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N	0.874	0.629	0.037	0.542	0.118	0.587	0.008	0.048	0.462	0.06	0.446
Compound_213	NCCCCCCO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O	0.652	0.351	0.003	0.334	0.395	0.467	0.024	0.002	0.308	0.011	0.456
Compound_214	OC[C@H]1N[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1[nH]c(N)nc2=O	0.496	0.513	0.005	0.275	0.192	0.612	0.037	0.088	0.06	0.002	0.618
Compound_215	OC[C@H]([C@H]([C@@H]1O[C@@](C[C@@H]([C@H]1NC(=O)C)O)(Oc1ccc2c(c1)oc(=O)cc2C)C(=O)O)O)O	0.437	0.77	0.018	0.471	0.083	0.275	0.042	0.099	0.157	0.04	0.404
Compound_216	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2Cl)COP(=O)(O)O	0.709	0.698	0.388	0.523	0.17	0.349	0.028	0.029	0.505	0.672	0.5
Compound_217	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c(Br)nc2c1ncnc2N)COP(=O)(O)O	0.78	0.659	0.102	0.535	0.301	0.32	0.008	0.096	0.523	0.358	0.52
Compound_218	O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(OP(=O)(O)O)O	0.857	0.619	0.07	0.555	0.118	0.587	0.008	0.039	0.462	0.102	0.451
Compound_219	O[C@@H]1[C@@H](CO[P@@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.747	0.658	0.285	0.529	0.206	0.585	0.008	0.102	0.478	0.174	0.455
Compound_220	O=C([C@H](CCCN/C(=N/N(=O)=O)/N)N)N[C@H]1CN[C@@H](C1)C(=O)N	0.079	0.308	0.001	0.22	0.093	0.43	0.001	0.034	0.274	0.082	0.364
Compound_221	OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O	0.56	0.457	0.076	0.445	0.448	0.519	0.101	0.35	0.614	0.414	0.173
Compound_222	N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1	0.069	0.179	0.164	0.348	0.048	0.054	0.002	0.136	0.328	0.017	0.016
Compound_223	Oc1ccccc1c1ccccc1[S@](=O)O	0.802	0.502	0.358	0.53	0.744	0.554	0.793	0.885	0.765	0.968	0.365
Compound_224	O=C(C1=C(CCC1)C(=O)O)Nc1c(F)cc(cc1F)c1cccc(c1)OC(F)(F)F	0.418	0.576	0.922	0.466	0.948	0.767	0.987	0.899	0.319	0.214	0.524
Compound_225	CC(N/C(=N/O)/N)C	0.037	0.164	0.705	0.451	0.018	0.067	0.0	0.298	0.127	0.215	0.336
Compound_226	CCCCN/C(=N/O)/N	0.025	0.142	0.376	0.354	0.013	0.066	0.0	0.342	0.479	0.322	0.286
Compound_227	N#Cc1nccc(c1)c1n[nH]c(n1)c1ccncc1	0.401	0.66	0.947	0.629	0.543	0.677	0.007	0.945	0.734	0.017	0.728
Compound_228	O=C1N(CCc2c1c1ccccc1n2C)Cc1[nH]cnc1C	0.406	0.604	0.577	0.404	0.093	0.753	0.236	0.438	0.286	0.006	0.056
Compound_229	CN(C[C@H](COc1ccc(cc1)Nc1ncnc(c1)Nc1cc(ccc1F)C(F)(F)F)O)C	0.47	0.525	0.733	0.336	0.923	0.524	0.786	0.836	0.202	0.079	0.51
Compound_230	OCc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O	0.298	0.361	0.003	0.264	0.097	0.217	0.038	0.002	0.211	0.027	0.384
Compound_231	CCCCCC(=O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O	0.956	0.759	0.029	0.215	0.855	0.431	0.765	0.103	0.157	0.956	0.087
Compound_232	O[C@@H]1C[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O	0.915	0.581	0.035	0.525	0.121	0.587	0.008	0.078	0.437	0.116	0.395
Compound_233	O[C@@H]1[C@@H](COS(=O)(=O)N=C([C@@H]2CCCN2)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.616	0.57	0.087	0.39	0.231	0.499	0.012	0.49	0.329	0.096	0.576
Compound_234	OC[C@@H](C(=NS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)N	0.701	0.523	0.093	0.456	0.11	0.305	0.012	0.227	0.327	0.037	0.57
Compound_235	OC[C@H]([C@H]([C@H](Cn1c(=O)c(=O)[nH]c2c1[nH]c(=O)[nH]c2=O)O)O)O	0.278	0.38	0.021	0.283	0.191	0.71	0.004	0.008	0.055	0.165	0.393
Compound_236	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1c(N)ncn2)COP(=O)(O)O	0.658	0.629	0.1	0.536	0.093	0.273	0.006	0.008	0.427	0.106	0.467
Compound_237	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CN(c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O	0.517	0.529	0.004	0.324	0.244	0.165	0.004	0.024	0.368	0.014	0.363
Compound_238	OC[C@H]1O[C@H](O)C[C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O	0.466	0.445	0.008	0.422	0.139	0.457	0.054	0.046	0.428	0.589	0.048
Compound_239	OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O	0.461	0.375	0.01	0.473	0.139	0.457	0.054	0.075	0.462	0.55	0.091
Compound_240	CCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC)COP(=O)(O)O	0.881	0.135	0.033	0.551	0.152	0.12	0.964	0.008	0.161	0.806	0.28
Compound_241	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1O)C(=O)N)COP(=O)(O)O	0.421	0.254	0.06	0.542	0.447	0.633	0.002	0.023	0.179	0.007	0.388
Compound_242	Cc1ncc(c(n1)N)C[n+]1c(C)c(sc1C(=O)C)CCO[P@](=O)(OP(=O)(O)O)O	0.346	0.609	0.009	0.281	0.073	0.581	0.0	0.015	0.467	0.451	0.156
Compound_243	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)N1CN(c2c1nc(N)[nH]c2=O)C	0.563	0.518	0.002	0.35	0.245	0.48	0.004	0.024	0.402	0.014	0.373
Compound_244	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1c(Br)nc2c1ncnc2N	0.838	0.629	0.048	0.607	0.318	0.596	0.008	0.096	0.488	0.348	0.527
Compound_245	O[C@@H]1[C@@H](CO[P@@](=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.43	0.506	0.031	0.404	0.247	0.582	0.001	0.006	0.107	0.021	0.42
Compound_246	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COS(=O)(=O)O	0.462	0.476	0.006	0.315	0.178	0.428	0.005	0.229	0.081	0.055	0.515
Compound_247	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.505	0.441	0.01	0.473	0.338	0.657	0.105	0.075	0.581	0.603	0.081
Compound_248	Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N	0.493	0.484	0.351	0.336	0.098	0.513	0.733	0.051	0.289	0.018	0.161
Compound_249	CN[C@@H]1Cc2ccccc2[C@H](C1)c1ccccc1	0.106	0.511	0.513	0.25	0.086	0.596	0.863	0.04	0.329	0.744	0.59
Compound_250	ONC(=Nc1ccc(cc1)Cl)N	0.569	0.515	0.749	0.335	0.342	0.751	0.901	0.093	0.487	0.171	0.428
Compound_251	Clc1cc(CNC(=O)c2cccc(c2)n2nc3c(n2)nc([nH]c3=O)N)cc(c1)Cl	0.557	0.561	0.313	0.415	0.539	0.628	0.812	0.46	0.48	0.016	0.384
Compound_252	OCc1ccccc1Sc1ccccc1CNC(=O)c1cccc(c1)n1nc2c(n1)nc(nc2O)N	0.466	0.483	0.249	0.494	0.733	0.654	0.788	0.027	0.386	0.012	0.731
Compound_253	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)C[C@H]1CCCN(C1)C(=N)N	0.166	0.546	0.011	0.341	0.066	0.788	0.533	0.11	0.366	0.023	0.224
Compound_254	CCOC(=O)N1CCC(CC1)Nc1nccc(c1)C	0.084	0.496	0.185	0.486	0.009	0.372	0.003	0.062	0.376	0.641	0.228
Compound_255	Cc1cccc(c1)c1ccc2c(c1)c(cn2Cc1ccc(cc1)C(C)(C)C)C(=O)C(=O)O	0.324	0.633	0.463	0.436	0.493	0.804	0.999	0.54	0.511	0.01	0.468
Compound_256	BrC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)(O)C	0.919	0.536	0.189	0.605	0.242	0.821	0.677	0.963	0.374	0.048	0.33
Compound_257	FC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F	0.13	0.317	0.007	0.132	0.314	0.483	0.021	0.371	0.259	0.008	0.235
Compound_258	FC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)N1CCSCC1	0.132	0.367	0.04	0.43	0.229	0.568	0.002	0.424	0.275	0.007	0.192
Compound_259	Oc1ccc(c(c1)O)c1noc2c1ccc(c2)O	0.73	0.763	0.984	0.751	0.951	0.923	0.963	0.99	0.812	0.848	0.929
Compound_260	Oc1ccc2c(c1)onc2c1cc(Br)c(cc1O)O	0.801	0.687	0.962	0.576	0.691	0.678	0.976	0.975	0.798	0.966	0.965
Compound_261	Oc1ccc2c(c1)ccc(c2)c1noc2c1ccc(c2)O	0.751	0.749	0.979	0.789	0.979	0.975	0.979	0.994	0.764	0.818	0.958
Compound_262	NC(=N)NCCC[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2	0.031	0.322	0.121	0.24	0.021	0.414	0.0	0.103	0.285	0.002	0.095
Compound_263	N#Cc1nc(Nc2ccccc2OCCCn2cncc2)c2c(n1)n(cn2)C1CCCC1	0.658	0.608	0.923	0.548	0.736	0.615	0.925	0.646	0.448	0.656	0.797
Compound_264	CCc1nn(c2c1c(=O)[nH]c(n2)Cc1ccc(c(c1)O)O)c1c(Cl)cc(cc1Cl)Cl	0.553	0.658	0.165	0.503	0.808	0.71	0.837	0.787	0.339	0.018	0.437
Compound_265	CCCc1c(=O)[nH]c2c(c1[S@@](=O)C1CCCCC1)cc(cc2)Cl	0.763	0.526	0.723	0.483	0.867	0.677	0.985	0.738	0.758	0.983	0.47
Compound_266	Oc1ccc(c(c1)O)c1n[nH]c2c1ccc(c2)O	0.746	0.746	0.987	0.718	0.934	0.708	0.893	0.906	0.676	0.175	0.934
Compound_267	COc1ccc(cc1)S(=O)(=O)N1CCc2c([C@@H]1C(=O)NO)cc(c(c2)O)OC	0.505	0.505	0.383	0.427	0.166	0.544	0.129	0.081	0.332	0.039	0.384
Compound_268	ON=C(c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.719	0.552	0.324	0.485	0.93	0.968	0.972	0.861	0.548	0.342	0.801
Compound_269	OC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)Cl	0.174	0.281	0.474	0.332	0.492	0.667	0.003	0.227	0.129	0.046	0.297
Compound_270	NCc1ccc(o1)c1cccnc1	0.076	0.355	0.928	0.72	0.024	0.18	0.001	0.82	0.487	0.048	0.41
Compound_271	CNCc1ccc(o1)c1cccnc1	0.078	0.391	0.862	0.66	0.03	0.12	0.001	0.877	0.511	0.042	0.17
Compound_272	CN(Cc1ccc(o1)c1cccnc1)C	0.083	0.41	0.688	0.466	0.026	0.117	0.001	0.854	0.463	0.049	0.131
Compound_273	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CCN2[C@H](C1)CCCC2)c1ccccc1	0.397	0.675	0.644	0.278	0.907	0.901	0.05	0.158	0.451	0.223	0.582
Compound_274	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)n(CCc1ccncc1)cc2	0.515	0.658	0.999	0.634	0.643	0.68	0.993	0.656	0.441	0.73	0.308
Compound_275	Oc1ccc(cc1)n1nc2c(c1Cl)cc(cc2)O	0.697	0.721	0.968	0.52	0.976	0.814	0.774	0.446	0.938	0.819	0.977
Compound_276	CCc1n(nc2c1cc(O)cc2)c1ccc(cc1)O	0.455	0.7	0.73	0.45	0.968	0.8	0.784	0.668	0.842	0.541	0.943
Compound_277	O=C(N1CCOCC1)Cn1c2cc(ccc2c(c1c1ccccc1)C1CCCCC1)C(=O)O	0.548	0.682	0.679	0.571	0.868	0.8	0.99	0.468	0.358	0.814	0.5
Compound_278	COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@H]2[C@H]1c1ccc(cc1CC2)O	0.928	0.812	0.033	0.461	0.996	0.986	0.024	0.477	0.134	0.938	0.916
Compound_279	O[C@H](Cn1c2ccc(cc2c2c1CCCC2)C)CNC1CCCCC1	0.277	0.394	0.348	0.335	0.634	0.908	0.252	0.004	0.295	0.241	0.318
Compound_280	CCSc1cc(OC)c(cc1OC)C[C@H](N)C	0.779	0.294	0.733	0.522	0.442	0.57	0.005	0.184	0.366	0.32	0.403
Compound_281	OC[C@]12CO[C@@H]([C@@H](C2)C(=CC1)C)c1ccc(cc1)O	0.835	0.637	0.146	0.619	0.947	0.982	0.127	0.858	0.269	0.57	0.693
Compound_282	S=C(Nc1ccc(cc1)I)OCCN1C(=O)c2c(C1=O)cccc2	0.598	0.587	0.139	0.419	0.296	0.733	0.944	0.541	0.466	0.721	0.398
Compound_283	Oc1ccc(cc1)c1ccc2c(c1)ccc(c2Cl)O	0.958	0.721	0.949	0.776	0.983	0.884	0.927	0.992	0.906	0.992	1.0
Compound_284	Clc1ccc(cc1)NC(=O)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C	0.761	0.468	0.986	0.475	0.643	0.853	0.893	0.765	0.519	0.772	0.265
Compound_285	O[C@H]1CN(C[C@@H]1CSCc1ccccc1)Cc1c[nH]c2c1ncnc2N	0.283	0.569	0.034	0.209	0.409	0.735	0.049	0.056	0.271	0.855	0.65
Compound_286	CCCCSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2N	0.213	0.633	0.054	0.229	0.25	0.699	0.01	0.125	0.312	0.892	0.622
Compound_287	CC#CC[C@@H]([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1c1cccc(c1O2)CCCC(=O)O)O)C	0.695	0.483	0.111	0.31	0.905	0.898	0.741	0.489	0.311	0.845	0.095
Compound_288	COc1ccc(cc1)NC1=C(c2ccccc2)C(=O)N(C1=O)Cc1ccccc1	0.213	0.681	0.826	0.598	0.801	0.898	0.771	0.719	0.519	0.435	0.512
Compound_289	OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)Cl	0.094	0.471	0.248	0.393	0.198	0.222	0.973	0.069	0.069	0.141	0.44
Compound_290	OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)c1ccccc1	0.169	0.618	0.312	0.449	0.855	0.741	0.961	0.449	0.317	0.016	0.068
Compound_291	CCc1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1	0.188	0.6	0.125	0.43	0.443	0.4	0.791	0.029	0.085	0.138	0.112
Compound_292	ONC(=O)c1ccc(cc1)NC(=O)[C@H](c1ccccc1)C(C)C	0.644	0.687	0.972	0.512	0.425	0.988	0.964	0.204	0.34	0.864	0.446
Compound_293	COc1ccc(cc1NC(=O)NC(=O)c1ccc(cc1Cl)F)O	0.863	0.631	0.549	0.592	0.913	0.565	0.976	0.342	0.474	0.923	0.857
Compound_294	NC(=O)[C@H](Cc1ccc(cc1)[C@@H]1CC(=O)NS1(=O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)C	0.387	0.575	0.005	0.227	0.058	0.431	0.973	0.041	0.389	0.049	0.182
Compound_295	CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccccc1	0.404	0.53	0.014	0.344	0.273	0.165	0.429	0.608	0.671	0.194	0.144
Compound_296	CCC([C@@H](n1cncn1)c1ccc(cc1)Nc1nc2c(s1)cccc2)CC	0.728	0.693	0.264	0.662	0.395	0.819	0.996	0.623	0.744	0.933	0.24
Compound_297	CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O	0.899	0.733	0.551	0.642	0.912	0.868	0.989	0.794	0.8	0.943	0.961
Compound_298	O=N(=O)c1c(ccc(c1O)O)C(=O)c1ccccc1	0.929	0.729	0.815	0.752	0.921	0.661	0.983	0.979	0.558	0.994	0.981
Compound_299	CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1onc2C(F)(F)F	0.362	0.659	0.767	0.476	0.921	0.74	0.993	0.88	0.477	0.84	0.827
Compound_300	C=C/C=C/[C@@]1(C)SC(=O)C(=C1O)C	0.73	0.515	0.155	0.579	0.445	0.088	0.793	1.0	0.346	0.968	0.846
Compound_301	CC(NCCCn1c(Sc2cc3OCOc3cc2I)nc2c1ncnc2N)C	0.521	0.478	0.441	0.373	0.532	0.654	0.073	0.582	0.291	0.087	0.508
Compound_302	CC(NCCCn1c(Sc2cc3OCOc3cc2Br)nc2c1ncnc2N)C	0.548	0.488	0.441	0.373	0.701	0.651	0.08	0.582	0.316	0.165	0.485
Compound_303	COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@H](P(=O)(O)O)C(C)C	0.174	0.448	0.437	0.381	0.646	0.624	0.519	0.319	0.302	0.391	0.395
Compound_304	COc1cccc(c1)c1ccc(c(c1)F)NC(=O)c1ccsc1C(=O)O	0.425	0.573	0.93	0.616	0.809	0.889	0.999	0.416	0.474	0.795	0.436
Compound_305	Fc1cc(cc(c1NC(=O)c1ccsc1C(=O)O)F)c1cccc(c1)OC(F)(F)F	0.379	0.558	0.883	0.639	0.906	0.833	0.993	0.645	0.417	0.345	0.71
Compound_306	O=c1c2cc(ccc2oc2c1cccc2)S(=O)(=O)Nc1nnn[nH]1	0.579	0.609	0.17	0.359	0.285	0.661	0.139	0.608	0.174	0.069	0.557
Compound_307	O[C@@H]([C@H](Cc1ccccc1)N)CNS(=O)(=O)c1ccc2c(c1)cccc2	0.184	0.313	0.016	0.164	0.302	0.697	0.019	0.688	0.238	0.001	0.135
Compound_308	COc1cc(C)c(c(c1C)C)S(=O)(=O)NC[C@H]([C@H](Cc1ccccc1)N)O	0.182	0.454	0.013	0.243	0.088	0.641	0.105	0.187	0.267	0.047	0.203
Compound_309	OC[C@@H](COc1cccc(c1)C(=O)c1cnn(c1N)c1ccc(cc1)F)O	0.197	0.65	0.395	0.501	0.668	0.551	0.299	0.178	0.125	0.121	0.795
Compound_310	CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1	0.596	0.742	0.736	0.413	0.201	0.266	0.988	0.826	0.36	0.134	0.516
Compound_311	C[C@H](COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C)O	0.607	0.599	0.649	0.554	0.585	0.648	0.797	0.374	0.24	0.181	0.625
Compound_312	COc1ccc(c(c1[C@H]1C[C@H]1NC(=S)Nc1ccc(cn1)C#N)O)C(=O)C	0.479	0.646	0.038	0.501	0.407	0.691	0.173	0.089	0.413	0.078	0.463
Compound_313	CCCC(C(=O)N[C@H]1Cc2c(C1)ccc(c2)S(=O)(=O)N)CCC	0.064	0.294	0.001	0.11	0.302	0.529	0.058	0.022	0.378	0.023	0.079
Compound_314	OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(cc1N)Cl	0.148	0.409	0.102	0.223	0.557	0.597	0.055	0.794	0.391	0.027	0.328
Compound_315	O=C([C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1)OCOC(=O)C(C)(C)C	0.053	0.516	0.003	0.331	0.561	0.318	0.067	0.673	0.38	0.886	0.312
Compound_316	CC[C@H](c1c(=O)oc2c(c1O)CCCCC2)c1ccccc1	0.749	0.606	0.018	0.385	0.511	0.669	0.934	0.465	0.338	0.862	0.081
Compound_317	CC[C@H](c1c(=O)oc2c(c1O)CCCCCC2)c1ccccc1	0.749	0.603	0.018	0.385	0.417	0.703	0.934	0.465	0.383	0.862	0.076
Compound_318	CC/C=C/c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.957	0.963	0.013	0.565	0.976	0.995	0.01	0.929	0.3	1.0	0.985
Compound_319	Clc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)CNCC2	0.137	0.267	0.257	0.352	0.442	0.68	0.001	0.087	0.194	0.02	0.278
Compound_320	OC[C@@H]1NCc2c(C1)ccc(c2)N(=O)=O	0.194	0.341	0.353	0.365	0.126	0.129	0.001	0.437	0.552	0.049	0.508
Compound_321	C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](Cc1ccccc1)N)O	0.172	0.327	0.001	0.298	0.011	0.15	0.01	0.115	0.167	0.148	0.131
Compound_322	O=C([C@@H](C[P@](=O)([C@@H](N)C)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1	0.252	0.428	0.001	0.137	0.559	0.343	0.453	0.006	0.284	0.015	0.1
Compound_323	C[C@H]([C@H]([C@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O	0.204	0.562	0.108	0.249	0.079	0.046	0.0	0.062	0.061	0.001	0.087
Compound_324	O=c1[nH]ccc2c1cccc2S(=O)(=O)N1CCNCCC1	0.373	0.478	0.022	0.252	0.156	0.417	0.001	0.027	0.275	0.0	0.299
Compound_325	OC(=O)c1ccc2c(c1)C(=O)N(C2=O)[C@@H](C(=O)O)Cc1cccc2c1cccc2	0.188	0.558	0.47	0.409	0.361	0.695	0.87	0.781	0.423	0.266	0.171
Compound_326	O=C1N(CCCCN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1CCCC2	0.271	0.508	0.695	0.116	0.401	0.753	0.031	0.976	0.543	0.342	0.1
Compound_327	CCCCCCc1ccc(cc1)C(=O)C=C	0.926	0.147	0.45	0.691	0.039	0.305	0.604	0.976	0.841	1.0	0.77
Compound_328	C1CCN(CC1)CCOc1ccc(cc1)c1cnc2n(c1)ncc2c1ccncc1	0.18	0.665	0.058	0.557	0.614	0.667	0.848	0.675	0.349	0.237	0.319
Compound_329	Cc1nc2CCSCc2c(=O)[nH]1	0.193	0.569	0.279	0.403	0.295	0.061	0.044	0.043	0.441	0.024	0.268
Compound_330	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)N(C)C	0.668	0.714	0.773	0.627	0.912	0.988	0.998	0.715	0.511	0.934	0.247
Compound_331	O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F	0.715	0.663	0.62	0.633	0.697	0.637	0.855	0.933	0.474	0.612	0.779
Compound_332	Fc1ccccc1c1onc(n1)c1cccc(c1)C(=O)O	0.273	0.461	0.952	0.763	0.757	0.899	0.621	0.391	0.673	0.254	0.131
Compound_333	Fc1cccc(c1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)F	0.121	0.537	0.425	0.654	0.391	0.639	0.937	0.962	0.346	0.346	0.532
Compound_334	Nc1ncc2c(n1)nc(c(c2)c1c(Br)cccc1Br)N	0.794	0.754	0.992	0.715	0.382	0.669	0.111	0.517	0.85	0.866	0.321
Compound_335	Cc1cc(Br)c(c(c1)c1nc2c([nH]1)ccc(c2)C(=N)N)O	0.539	0.69	0.995	0.497	0.702	0.658	0.293	0.872	0.475	0.658	0.697
Compound_336	OC[C@H]1O[C@]2(NC(=O)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O	0.156	0.361	0.014	0.235	0.125	0.306	0.009	0.044	0.265	0.029	0.586
Compound_337	C/C(=C\C=C(c1cccc(c1)C(=O)O)C(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C	0.804	0.521	0.587	0.519	0.362	0.903	0.757	0.812	0.908	0.993	0.834
Compound_338	COc1nc(c(c(c1Cl)O)Cl)C(Cl)(Cl)Cl	0.568	0.304	0.622	0.605	0.414	0.486	0.911	0.982	0.353	0.801	0.651
Compound_339	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](c1ccccc1)C(=O)OC1CCCC1)CC(C)C)O	0.152	0.384	0.526	0.42	0.043	0.189	0.003	0.136	0.334	0.4	0.304
Compound_340	Fc1cnc(c(n1)C(=O)N)O	0.163	0.298	0.195	0.318	0.468	0.584	0.001	0.279	0.678	0.117	0.361
Compound_341	N#CC1(CCN(CC1)C)NC(=O)[C@@H](NC(=O)N1CCOCC1)CC1CCCCC1	0.152	0.392	0.015	0.228	0.17	0.319	0.051	0.171	0.416	0.027	0.714
Compound_342	OCC([C@H]1Nc2ccc(cc2[C@H](C1)N(C)C)N(=O)=O)(C)C	0.442	0.487	0.147	0.376	0.048	0.599	0.0	0.837	0.382	0.009	0.663
Compound_343	OC[C@@H](c1ccc(cc1)NC(=O)c1cc2c([nH]1)ccc(c2)Cl)O	0.72	0.588	0.992	0.65	0.758	0.709	0.736	0.411	0.495	0.089	0.876
Compound_344	CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=CC=C1C[C@@H](O)C(=C)[C@@H](C1)O)C	0.925	0.98	0.383	0.728	0.905	0.928	0.169	0.994	0.425	0.998	0.968
Compound_345	N[C@H](CSSC[C@H](CCS(=O)(=O)O)N)CCS(=O)(=O)O	0.092	0.105	0.034	0.215	0.41	0.401	0.002	0.005	0.336	0.005	0.484
Compound_346	C[C@@H]1COC(=N1)Nc1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)Cl)OCc1nccs1	0.787	0.541	0.951	0.52	0.649	0.702	0.984	0.977	0.69	0.682	0.508
Compound_347	CNC(=O)c1ccc(c(c1)n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C	0.629	0.63	0.345	0.61	0.815	0.777	0.374	0.914	0.539	0.343	0.475
Compound_348	S=C(Nc1ccc(cc1)Cl)OCCN1C(=O)c2c(C1=O)cccc2	0.701	0.584	0.139	0.419	0.435	0.893	0.988	0.541	0.607	0.767	0.469
Compound_349	CNCCCOc1cc(F)c(c(c1)F)c1c(Cl)nc2n(c1N[C@H](C(F)(F)F)C)ncn2	0.248	0.767	0.519	0.451	0.585	0.724	0.845	0.467	0.451	0.235	0.827
Compound_350	C[C@@H](c1cccc(c1C)C)c1c[nH]c(=S)[nH]1	0.118	0.491	0.313	0.425	0.003	0.521	0.001	0.02	0.86	0.441	0.776
Compound_351	Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)N(C1CCNCC1)C)c1ccccc1)F	0.291	0.542	0.142	0.402	0.094	0.707	0.028	0.076	0.433	0.015	0.081
Compound_352	CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(cc1Cl)F	0.734	0.555	0.899	0.732	0.537	0.712	0.344	0.983	0.406	0.938	0.601
Compound_353	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c([C@H]1C)nc(n2)C(F)(F)F	0.449	0.7	0.245	0.537	0.148	0.635	0.434	0.98	0.404	0.069	0.178
Compound_354	N#Cc1ccc(c(c1Cl)C)N=C1O[C@H]([C@H]2N1CC[C@@H]2O)C(F)(F)F	0.475	0.61	0.176	0.64	0.811	0.423	0.906	0.446	0.375	0.059	0.636
Compound_355	Fc1ccc(c(c1)C1=C[C@H](N(C1)C(=O)[C@H](C1CC1)N)c1ccccc1)F	0.179	0.674	0.62	0.516	0.09	0.489	0.539	0.196	0.46	0.765	0.269
Compound_356	N#C/C(=C\c1cccc(n1)Br)/C(=O)N[C@H](c1ccccc1)C	0.374	0.681	0.293	0.41	0.534	0.66	0.006	0.713	0.444	0.738	0.734
Compound_357	COc1ccc(c(c1C(=O)c1cnc(nc1N)NC1CCN(CC1)S(=O)(=O)C)F)F	0.294	0.569	0.808	0.562	0.119	0.52	0.98	0.93	0.405	0.206	0.538
Compound_358	ONC(=O)/C=C/c1ccn(c1)S(=O)(=O)c1ccc(cc1)CN(C)C	0.233	0.446	0.715	0.303	0.232	0.507	0.343	0.395	0.314	0.226	0.412
Compound_359	CO[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N	0.342	0.69	0.137	0.243	0.197	0.574	0.673	0.015	0.328	0.557	0.309
Compound_360	O=c1sn(c(=O)n1Cc1ccccc1)c1cccc2c1cccc2	0.413	0.544	0.588	0.541	0.44	0.88	0.904	0.703	0.631	0.651	0.433
Compound_361	O=C(Nc1ccccc1Br)N[C@@H]1CCN(C1)c1ccc(cn1)C(F)(F)F	0.265	0.558	0.319	0.499	0.617	0.633	0.125	0.854	0.497	0.026	0.2
Compound_362	O=C(c1ccc(cc1)Cc1c(=O)oc2c(c1O)cccc2)OC(C(F)(F)F)(C(F)(F)F)C	0.617	0.504	0.318	0.6	0.966	0.906	0.994	0.976	0.444	0.469	0.837
Compound_363	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)C[C@H](C(=O)N1CCC(CC1)N1CCCNC1=O)O	0.219	0.479	0.226	0.357	0.4	0.554	0.012	0.636	0.401	0.302	0.24
Compound_364	CC[C@@H](c1nc2cccc(c2c(=O)n1c1ccccc1)F)Nc1ncnc2c1nc[nH]2	0.631	0.619	0.52	0.369	0.57	0.835	0.132	0.199	0.511	0.011	0.297
Compound_365	Oc1cccc(c1)[C@H]1CN(Cc2c1ccc(c2C)C)C(=O)N(C)C	0.375	0.723	0.392	0.554	0.274	0.621	0.016	0.282	0.391	0.056	0.079
Compound_366	O=C(c1ccc(cc1)CNc1nccc(n1)c1cccnc1)Nc1ccccc1N	0.426	0.617	0.98	0.724	0.297	0.801	0.719	0.659	0.677	0.03	0.797
Compound_367	COc1ccc(c2c1nc(s2)NC(=O)N1CCC(CC1)(C)O)N1CCOCC1	0.505	0.649	0.241	0.481	0.47	0.709	0.026	0.541	0.559	0.193	0.716
Compound_368	CC(C[C@@H](C(=O)N[C@@H]1CN(CC1=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C	0.175	0.559	0.834	0.35	0.061	0.651	0.126	0.74	0.398	0.958	0.534
Compound_369	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N	0.801	0.381	0.042	0.648	0.278	0.105	0.135	0.828	0.192	0.022	0.888
Compound_370	CCCCCCCCCCCCCCCCOc1nc2ccc(cc2c(=O)o1)C	0.505	0.677	0.746	0.643	0.338	0.835	0.872	0.95	0.948	0.314	0.626
Compound_371	CCCCCCCCCCCCCCCCOCCCO[P@@](=O)(CO[C@@H](Cn1ccc(nc1=O)N)CO)O	0.481	0.468	0.017	0.316	0.671	0.202	0.048	0.021	0.433	0.002	0.42
Compound_372	CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@H]1C[C@H](O)CC2)C)[C@@H](CCC(=O)O)C	0.672	0.915	0.042	0.112	0.806	0.814	0.021	0.775	0.047	0.998	0.276
Compound_373	CCCCCCCCN[C@@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O	0.209	0.451	0.007	0.306	0.062	0.035	0.003	0.1	0.556	0.141	0.077
Compound_374	O[C@H]1C[C@@H](N(C1)C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)C)C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N)C	0.68	0.324	0.0	0.243	0.186	0.402	0.003	0.185	0.387	0.007	0.229
Compound_375	CCCCCCCC(=O)OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)OC)O	0.562	0.442	0.006	0.386	0.058	0.673	0.047	0.718	0.302	0.614	0.354
Compound_376	OC(=O)C[C@@H](C(=O)COc1c(F)c(F)cc(c1F)F)NC(=O)[C@@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C	0.161	0.64	0.149	0.485	0.787	0.385	0.544	0.931	0.398	0.213	0.244
Compound_377	CCCCCCCOC(=O)NC1=NC(=O)N(CN1)[C@H]1C[C@@H]([C@H](O1)CO)O	0.423	0.418	0.018	0.446	0.107	0.406	0.015	0.31	0.35	0.149	0.632
Compound_378	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@H](C([C@@H]1O)(F)F)n1ccc(nc1=O)N	0.9	0.498	0.291	0.648	0.723	0.17	0.964	0.777	0.202	0.023	0.771
Compound_379	OC[C@]1(C=C(CN1C(=O)N([C@H]1CCN(C[C@H]1F)C)C)c1cc(F)ccc1F)c1ccccc1	0.404	0.659	0.595	0.36	0.081	0.619	0.021	0.366	0.392	0.003	0.128
Compound_380	CC([C@@H](OC(=O)C(C)C)OC(=O)NC[C@@H](c1ccc(cc1)Cl)CC(=O)O)C	0.21	0.22	0.021	0.172	0.122	0.516	0.031	0.471	0.31	0.069	0.111
Compound_381	O=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)C(=O)N)CC1CCC1)C2(C)C	0.206	0.492	0.049	0.288	0.35	0.626	0.062	0.157	0.368	0.919	0.259
Compound_382	COc1cnc(c2c1c(cn2COP(=O)(O)O)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C	0.531	0.676	0.911	0.409	0.543	0.648	0.954	0.071	0.317	0.044	0.385
Compound_383	OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C	0.847	0.85	0.038	0.389	0.927	0.67	0.295	0.367	0.117	0.315	0.011
Compound_384	CCCCCCCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O	0.358	0.276	0.046	0.119	0.025	0.068	0.002	0.038	0.295	0.094	0.052
Compound_385	CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.562	0.429	0.007	0.493	0.187	0.456	0.505	0.109	0.741	0.759	0.142
Compound_386	C[C@H](C(=O)c1c(O)c(OC)c([nH]c1=O)OC)C[C@@H]([C@H](CCl)Cl)C	0.744	0.479	0.041	0.513	0.852	0.849	0.769	0.488	0.391	0.088	0.564
Compound_387	CCCCCCCCCCCCCCCC(=O)Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@@H]1C#N)O)CO	0.82	0.311	0.006	0.431	0.332	0.371	0.011	0.109	0.396	0.028	0.934
Compound_388	NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OS(=O)(=O)O3	0.701	0.515	0.04	0.344	0.207	0.299	0.41	0.027	0.317	0.099	0.518
Compound_389	CCCCCCCCCCCCNC[C@H](CCCCCCCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O	0.107	0.543	0.002	0.228	0.133	0.26	0.032	0.062	0.345	0.017	0.268
Compound_390	O=C(N[C@@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC(=O)N(c1ccccc1)C(C)C)cccc2)Nc1cccc(c1)C(=O)O	0.314	0.638	0.39	0.612	0.91	0.595	0.079	0.169	0.331	0.148	0.267
Compound_391	CCCCCCCCC=CCCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.917	0.805	0.211	0.558	0.963	0.984	0.055	0.283	0.062	0.999	0.97
Compound_392	N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1	0.188	0.422	0.207	0.504	0.145	0.73	0.711	0.357	0.457	0.03	0.1
Compound_393	COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccccc1O	0.735	0.897	0.947	0.769	0.758	0.187	0.987	0.983	0.887	0.008	0.921
Compound_394	COc1ccc2c(c1)/C(=C/c1c[nH]cn1)/C(=O)N2	0.482	0.693	0.806	0.455	0.205	0.71	0.002	0.203	0.591	0.874	0.936
Compound_395	O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O	0.579	0.613	0.001	0.282	0.668	0.646	0.075	0.709	0.126	0.349	0.308
Compound_396	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)F)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.536	0.366	0.005	0.469	0.37	0.633	0.073	0.394	0.466	0.732	0.123
Compound_397	CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O	0.546	0.154	0.001	0.567	0.107	0.116	0.076	0.008	0.162	0.038	0.359
Compound_398	OC(=O)CC[C@@H](C(=O)N(CCCC1CCCCC1)C)NC(=O)N(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)O	0.268	0.548	0.014	0.232	0.235	0.223	0.037	0.046	0.356	0.027	0.178
Compound_399	CCCCCCCCCCCC[C@@H](CC(=O)O)OC(=O)CCCCCCCCCCCC	0.71	0.068	0.02	0.189	0.177	0.087	0.968	0.137	0.087	0.587	0.513
Compound_400	CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O)NC(=O)C	0.64	0.532	0.021	0.309	0.619	0.602	0.843	0.363	0.432	0.181	0.297
Compound_401	CCc1c2=Cc3[nH]c(c(c3C)CCC(=O)O)C=c3[nH]c(=Cc4n(c(C=c(c1C)[nH]2)c(CC)c4C)C)c(c3CCC(=O)O)C	0.615	0.702	0.047	0.356	0.729	0.655	0.714	0.172	0.252	0.037	0.556
Compound_402	OCCN(C(=O)CCCCCCCC)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O	0.3	0.181	0.099	0.502	0.02	0.248	0.113	0.015	0.159	0.04	0.098
Compound_403	CCCCCCCCCCCCCCCCS(=O)(=O)F	0.925	0.208	0.286	0.685	0.164	0.274	0.997	0.999	0.452	1.0	0.576
Compound_404	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.838	0.64	0.058	0.589	0.26	0.631	0.01	0.073	0.462	0.118	0.56
Compound_405	OC(Cc1cc(Br)c(c(c1)Br)Oc1ccc(c(c1)[C@H](NCCc1ccccc1)O)O)O	0.245	0.468	0.565	0.356	0.686	0.738	0.106	0.062	0.288	0.423	0.118
Compound_406	NCC=N	0.119	0.112	0.106	0.365	0.021	0.008	0.0	0.053	0.58	0.054	0.515
Compound_407	O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Cc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1	0.592	0.559	0.072	0.368	0.541	0.714	0.924	0.818	0.42	0.79	0.385
Compound_408	ClCCN(CCCl)CCC[C@H](N=c1c2cc(OC)ccc2[nH]c2c1ccc(c2)Cl)C	0.723	0.627	0.755	0.303	0.96	0.846	0.668	0.895	0.779	0.099	0.685
Compound_409	CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(CC1)N1CCOCC1)/C=C/S(=O)(=O)c1ccccc1	0.518	0.378	0.04	0.233	0.155	0.399	0.448	0.057	0.424	0.856	0.257
Compound_410	O=CNc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(c(s1)C(C)C)C(=O)NCCCN(C)C	0.683	0.573	0.002	0.33	0.555	0.652	0.043	0.531	0.476	0.183	0.269
Compound_411	CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C	0.612	0.739	0.259	0.31	0.686	0.596	0.301	0.307	0.379	0.591	0.357
Compound_412	Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1ccc(s1)c1cc2c(o1)cccc2	0.369	0.534	0.983	0.575	0.76	0.764	0.976	0.969	0.428	0.213	0.404
Compound_413	CC(CCN(S(=O)(=O)c1ccccc1)C[C@H]([C@H]1NC(=O)[C@H](CC(=O)N)NC(=O)CCCOc2ccc(C1)cc2)O)C	0.498	0.533	0.006	0.225	0.143	0.635	0.055	0.125	0.401	0.209	0.197
Compound_414	CCCCCCCC[S@](=O)CCO	0.723	0.103	0.127	0.57	0.252	0.114	0.95	0.284	0.415	0.97	0.363
Compound_415	CCCCCCCCCCC[P@@H](=O)OCCCC	0.666	0.148	0.251	0.736	0.565	0.586	0.999	0.649	0.852	0.998	0.556
Compound_416	CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC[P@](=O)(OC)F	0.667	0.223	0.181	0.722	0.79	0.423	1.0	0.985	0.941	0.998	0.71
Compound_417	NCCCC[C@@H](C(=O)NCCC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)CCCCn1ccnc1C)CO	0.294	0.604	0.005	0.271	0.274	0.795	0.709	0.237	0.339	0.224	0.597
Compound_418	CCCCCc1ccc(cc1)C(=O)N(C1CCN(CC1)Cc1ncc[nH]1)Cc1ccc(cc1)c1ccc(cc1)CC(=O)OC	0.407	0.626	0.208	0.303	0.345	0.79	0.999	0.619	0.418	0.062	0.296
Compound_419	CC(=O)N[C@H](C(=O)NCC(=O)O)Cc1cc(I)c(c(c1)I)O	0.075	0.454	0.006	0.407	0.337	0.092	0.001	0.028	0.292	0.027	0.079
Compound_420	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O	0.756	0.187	0.005	0.598	0.221	0.134	0.544	0.005	0.173	0.042	0.384
Compound_421	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C	0.13	0.091	0.008	0.392	0.178	0.116	0.532	0.117	0.332	0.713	0.485
Compound_422	O=Cc1cc(ccc1CC(=O)O)C=C(C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C	0.325	0.58	0.012	0.335	0.442	0.907	0.974	0.037	0.413	0.826	0.269
Compound_423	OC[C@@H](CONC(=O)c1cc(Br)c(c(c1Nc1ccc(cc1F)I)F)F)O	0.565	0.568	0.965	0.697	0.661	0.652	0.451	0.833	0.399	0.804	0.716
Compound_424	CNc1ccccc1C(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(OP(=O)(O)O)O)n1cnc2c1ncnc2N	0.672	0.728	0.56	0.454	0.371	0.638	0.071	0.055	0.452	0.014	0.446
Compound_425	N#Cc1cccc(c1)S(=O)(=O)N1C[C@@H](O)[C@H](N(C(=O)N1Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccccc1	0.548	0.288	0.034	0.564	0.721	0.672	0.056	0.334	0.352	0.049	0.432
Compound_426	O=Cc1cc(ccc1C(=O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C	0.411	0.631	0.008	0.412	0.515	0.844	0.726	0.057	0.442	0.8	0.201
Compound_427	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H](N(c1ccc(cc1)I)O)O)CC[C@@H](C(=O)O)N	0.152	0.361	0.077	0.391	0.573	0.351	0.0	0.013	0.235	0.179	0.585
Compound_428	CC[N+]#C	0.551	0.205	0.275	0.546	0.034	0.031	0.18	0.428	0.855	0.98	0.845
Compound_429	CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(OC[C@H](CO)O)O)O	0.797	0.236	0.006	0.548	0.179	0.195	0.808	0.008	0.169	0.722	0.165
Compound_430	Nc1nc(nc(n1)N)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O	0.821	0.34	0.999	0.611	0.748	0.687	0.863	0.782	0.471	0.033	0.5
Compound_431	SCP(=O)(O)O	0.688	0.114	0.01	0.265	0.588	0.233	0.663	0.002	0.904	0.1	0.4
Compound_432	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1I)CC[C@@H](C(=O)O)N	0.108	0.364	0.167	0.374	0.273	0.192	0.001	0.011	0.244	0.023	0.158
Compound_433	CCCCCCCCCCNC(=O)NC1CCCCC1	0.24	0.191	0.187	0.322	0.06	0.585	0.216	0.153	0.648	0.717	0.088
Compound_434	CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@@H](C(=O)O)N	0.225	0.108	0.048	0.232	0.108	0.143	0.17	0.008	0.375	0.05	0.377
Compound_435	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(c(c1)C(=O)O)CC(=O)O	0.3	0.631	0.017	0.303	0.395	0.828	0.791	0.026	0.429	0.751	0.251
Compound_436	COc1cc(OO)ccc1O	0.906	0.159	0.758	0.659	0.619	0.144	0.776	0.069	0.795	0.979	0.479
Compound_437	CC(CCN(S(=O)(=O)c1ccccc1)C[C@H]([C@H]1NC(=O)[C@@H](NC(=O)CCCOc2ccc(C1)cc2)C(C)C)O)C	0.447	0.539	0.007	0.353	0.097	0.74	0.088	0.641	0.4	0.77	0.192
Compound_438	ON=C(N)N	0.396	0.222	0.485	0.465	0.557	0.047	0.007	0.216	0.521	0.233	0.447
Compound_439	CCCCCCCC/C=C/CCCCCCCC(=O)N	0.567	0.013	0.032	0.338	0.078	0.098	0.996	0.491	0.651	0.946	0.166
Compound_440	CCCCCCCC/C=C/CCCCCCCCOC(=O)[C@@H](CO)O	0.98	0.325	0.043	0.728	0.477	0.292	0.832	0.476	0.378	0.979	0.191
Compound_441	CC(C[C@@H](C(=O)NNC(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C	0.193	0.656	0.854	0.357	0.088	0.654	0.262	0.597	0.435	0.83	0.257
Compound_442	CC(=O)N[C@H](C(=O)N[C@H](c1ccc(c(c1)C(=O)N)OCC1CCCCC1)C)Cc1ccc(c(c1)P(=O)(O)O)OCC(=O)O	0.505	0.774	0.007	0.304	0.196	0.484	0.811	0.057	0.316	0.126	0.17
Compound_443	CCCCCCCCCCCCC(=O)CC(=O)O	0.765	0.056	0.069	0.163	0.149	0.046	0.914	0.079	0.386	0.668	0.254
Compound_444	CCCCCCCCCCOCO	0.949	0.154	0.058	0.58	0.086	0.202	0.936	0.872	0.716	0.88	0.618
Compound_445	CCCCCCCCCCCCCCCCCCOC[C@@H](NC(=O)C)CO[P@@](=O)(OCCSC)O	0.242	0.09	0.027	0.342	0.287	0.219	0.315	0.051	0.485	0.204	0.261
Compound_446	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)N(C)C	0.124	0.619	0.273	0.262	0.697	0.668	0.721	0.801	0.397	0.913	0.647
Compound_447	COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNCC1)c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.505	0.469	0.527	0.391	0.572	0.772	0.325	0.102	0.404	0.059	0.104
Compound_448	NCCC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N	0.356	0.418	0.028	0.235	0.198	0.588	0.189	0.356	0.319	0.488	0.149
Compound_449	CCCCCCCCOCCOCCOCCOCCO	0.901	0.135	0.069	0.622	0.216	0.783	0.908	0.871	0.426	0.905	0.566
Compound_450	OP(=O)(C(c1ccc(cc1)C[C@@](n1nnc2c1cccc2)(c1nc2c(s1)cccc2)C/C=C/c1ccccc1)(F)F)O	0.665	0.661	0.993	0.53	0.713	0.693	0.99	0.945	0.927	0.074	0.475
Compound_451	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1cccc(c1)I)CC[C@@H](C(=O)O)N	0.102	0.244	0.252	0.385	0.273	0.192	0.001	0.031	0.203	0.011	0.184
Compound_452	CN1CCN(CC1)C(=O)N[C@H](C(=O)N[C@H](CCS(=O)(=O)NOCc1ccccc1)CCc1ccccc1)Cc1ccccc1	0.645	0.488	0.008	0.347	0.247	0.67	0.475	0.009	0.406	0.911	0.418
Compound_453	O=C(N[C@H](C(=O)N[C@H](CCS(=O)(=O)Oc1ccccc1)CCc1ccccc1)Cc1ccccc1)OCc1ccccc1	0.53	0.655	0.169	0.436	0.472	0.872	0.965	0.863	0.401	0.841	0.495
Compound_454	CC[C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=N)N)NS(=O)(=O)Cc1cccc(c1)C(=O)O)C	0.572	0.456	0.034	0.309	0.065	0.792	0.353	0.877	0.389	0.089	0.17
Compound_455	O[C@@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)O[C@@](OC2)(C)C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O	0.335	0.478	0.011	0.304	0.223	0.473	0.038	0.113	0.182	0.06	0.837
Compound_456	CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)Oc1ccccc1)C	0.476	0.619	0.158	0.32	0.281	0.573	0.508	0.229	0.317	0.174	0.563
Compound_457	CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)c1ccoc1)CC(C)C)C[C@@H]1CCNC1=O	0.491	0.542	0.813	0.417	0.185	0.578	0.213	0.942	0.466	0.806	0.345
Compound_458	O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCCO[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O	0.58	0.549	0.054	0.491	0.538	0.65	0.027	0.074	0.433	0.08	0.45
Compound_459	OC[C@H]1O[C@@H](OCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.562	0.433	0.007	0.44	0.347	0.617	0.224	0.092	0.736	0.598	0.121
Compound_460	CCOC(=O)/C=C/[C@H](NC(=O)[C@H](c1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C[C@@H]1CCNC1=O	0.561	0.529	0.113	0.359	0.101	0.781	0.3	0.803	0.403	0.721	0.316
Compound_461	Brc1cc(ccc1O)C1(OC(=O)c2c3c1cccc3c(cc2)Cl)c1ccc(c(c1)Br)O	0.81	0.527	0.937	0.611	0.713	0.691	0.882	0.723	0.434	0.964	0.989
Compound_462	CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)CC(C)C	0.447	0.589	0.714	0.416	0.749	0.616	0.065	0.952	0.419	0.888	0.405
Compound_463	OOOc1c(Cl)cc(cc1Cl)Nc1ccccc1C(=O)O	0.718	0.657	0.647	0.379	0.871	0.641	0.988	0.454	0.714	0.992	0.926
Compound_464	CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)ncs2	0.637	0.648	0.24	0.515	0.185	0.661	0.97	0.282	0.66	0.159	0.653
Compound_465	CCCCCCC=CCCCCCCCCCC(=O)O	0.936	0.019	0.142	0.094	0.467	0.049	0.996	0.101	0.075	0.98	0.253
Compound_466	Nc1cccc(c1)c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C	0.37	0.67	0.894	0.624	0.929	0.872	0.777	0.949	0.328	0.635	0.452
Compound_467	NC(=O)c1nn(c2c1ccc1c2cn[nH]1)c1ccc(cc1)S(=O)(=O)N	0.393	0.378	0.073	0.288	0.685	0.646	0.966	0.259	0.318	0.009	0.25
Compound_468	COc1cc[nH]c1C=C1C(=O)Nc2c1c(C#C[C@H]([C@H]([C@H](O)C)N)O)c(cc2)F	0.557	0.647	0.928	0.478	0.357	0.638	0.039	0.374	0.503	0.328	0.828
Compound_469	F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)c1ccc(cc1)c1ccc2n(c1)ncn2)N	0.255	0.64	0.082	0.616	0.228	0.671	0.829	0.627	0.277	0.002	0.073
Compound_470	NS(=O)(=O)c1ccc(cc1)Nc1cc(OCC2CCCCC2)nc2n1ncn2	0.63	0.261	0.004	0.28	0.29	0.589	0.17	0.036	0.21	0.063	0.385
Compound_471	NS(=O)(=O)c1ccc(cc1)Nc1cc(OC2CCCCC2)nc2n1ncn2	0.608	0.323	0.003	0.241	0.282	0.569	0.14	0.069	0.179	0.052	0.404
Compound_472	NS(=O)(=O)c1ccc(cc1)Nc1cc(NC2CCCCC2)nc2n1ncn2	0.35	0.265	0.0	0.231	0.284	0.532	0.2	0.036	0.203	0.025	0.52
Compound_473	N[C@H](Cc1ccccc1F)CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1	0.265	0.493	0.07	0.275	0.031	0.712	0.105	0.043	0.353	0.008	0.104
Compound_474	O=C([C@H]([C@@H](c1onc(n1)c1ccc(cc1)S(=O)(=O)C)C)N)N1CCCC1	0.193	0.376	0.59	0.687	0.425	0.625	0.05	0.57	0.333	0.012	0.147
Compound_475	OCc1n[nH]nc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(cc2)CN1CCCCC1	0.306	0.522	0.48	0.469	0.77	0.653	0.962	0.532	0.385	0.021	0.241
Compound_476	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C	0.179	0.622	0.421	0.323	0.382	0.621	0.177	0.687	0.381	0.785	0.436
Compound_477	Clc1ccc2c(c1)cc(s2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C	0.415	0.602	0.98	0.422	0.63	0.583	0.169	0.776	0.388	0.738	0.447
Compound_478	Clc1ccc2c(c1)sc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C	0.408	0.602	0.973	0.434	0.688	0.646	0.133	0.742	0.388	0.738	0.447
Compound_479	Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N1CCOCC1)C	0.484	0.613	0.93	0.34	0.63	0.664	0.492	0.679	0.357	0.878	0.459
Compound_480	N[C@H]1CC(=CC[C@@H]1c1cc(F)c(cc1F)F)C(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.517	0.69	0.412	0.586	0.254	0.794	0.399	0.984	0.431	0.019	0.075
Compound_481	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)Cc1ccccc1)C)N	0.421	0.643	0.023	0.276	0.298	0.557	0.041	0.013	0.404	0.077	0.044
Compound_482	CC(Oc1cccc(c1)CC(=O)N1CCC[C@@](C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C	0.07	0.573	0.606	0.663	0.365	0.657	0.181	0.853	0.407	0.438	0.321
Compound_483	CNC(=O)[C@H]1Cc2ccc(cc2CN1C(=O)OC(C)(C)C)NS(=O)(=O)O	0.387	0.656	0.01	0.331	0.158	0.46	0.038	0.079	0.299	0.727	0.511
Compound_484	CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)OCc1ccccc1)NS(=O)(=O)O	0.487	0.649	0.106	0.323	0.219	0.621	0.494	0.186	0.295	0.857	0.544
Compound_485	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F	0.112	0.436	0.045	0.344	0.309	0.188	0.114	0.868	0.387	0.002	0.264
Compound_486	O=C1N=C(S[C@]1(C)C(F)(F)F)N[C@H](c1ccccc1F)C	0.446	0.584	0.063	0.589	0.095	0.347	0.239	0.614	0.397	0.039	0.291
Compound_487	OC(=O)Cc1cc(c2cc3c([nH]2)ccc(n3)N)c(c(c1)c1cccc(c1)N(=O)=O)O	0.453	0.695	0.83	0.568	0.904	0.729	0.88	0.547	0.383	0.201	0.842
Compound_488	O=C1C=C(S(=O)(=O)N1)c1cccc(c1)O	0.586	0.574	0.618	0.471	0.081	0.198	0.079	0.967	0.283	0.224	0.282
Compound_489	COC(=O)c1c(OC/C=C/c2cccc(c2)c2onc(c2CO)C(=O)O)cccc1O	0.559	0.649	0.707	0.592	0.868	0.805	0.992	0.864	0.518	0.485	0.921
Compound_490	OC(=O)c1sc2c(c1OCC(=O)O)cccn2	0.396	0.571	0.542	0.388	0.177	0.532	0.663	0.303	0.321	0.049	0.902
Compound_491	OC(=O)COc1c(sc(c1Br)c1ccccc1)C(=O)O	0.405	0.516	0.797	0.484	0.52	0.569	0.901	0.325	0.35	0.408	0.868
Compound_492	OC(=O)COc1c(sc(c1Br)c1ccc(cc1)O)C(=O)O	0.496	0.516	0.751	0.463	0.568	0.643	0.886	0.462	0.374	0.408	0.868
Compound_493	COc1cc(ccc1O)c1ccc2c(c1)NC(=O)C2=Cc1[nH]ccc1	0.505	0.833	0.398	0.503	0.603	0.681	0.873	0.671	0.61	0.58	0.957
Compound_494	N#Cc1ncc(nc1)NC(=O)Nc1cc(Cl)c(cc1OC)OC	0.418	0.629	0.963	0.588	0.554	0.639	0.033	0.832	0.613	0.126	0.647
Compound_495	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1ccc2c(c1)cccc2	0.284	0.623	0.538	0.44	0.836	0.713	0.909	0.79	0.605	0.017	0.292
Compound_496	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1cnc2c(n1)cccc2	0.45	0.663	0.364	0.352	0.467	0.669	0.5	0.538	0.501	0.01	0.099
Compound_497	NC(=O)NCc1cccc(c1)c1cccc(c1O)c1cc2c([nH]1)ccnc2	0.276	0.542	0.421	0.409	0.794	0.743	0.834	0.332	0.561	0.003	0.274
Compound_498	Nc1ncc2c(n1)ccc(c2)c1cc(ccc1C)C(=O)Nc1cccc(c1)C(F)(F)F	0.577	0.618	1.0	0.817	0.688	0.679	0.882	0.847	0.533	0.038	0.796
Compound_499	N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)/C=C/c1ccncc1	0.467	0.636	0.985	0.462	0.609	0.638	0.945	0.589	0.447	0.438	0.826
Compound_500	N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc2c1ccc(n2)c1ccncc1	0.423	0.66	0.977	0.458	0.633	0.643	0.931	0.792	0.491	0.166	0.898
Compound_501	COc1ccc(cc1NC(=O)Nc1cncc(n1)O[C@H](CN(C)C)C)Cl	0.525	0.541	0.178	0.355	0.333	0.438	0.028	0.224	0.461	0.345	0.388
Compound_502	O=C1Nc2cncc(n2)OCCCCCOc2c(N1)cc(Cl)cc2	0.624	0.594	0.891	0.603	0.432	0.482	0.02	0.912	0.589	0.926	0.67
Compound_503	O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)NCc1ccc(cc1)S(=O)(=O)N	0.373	0.331	0.003	0.279	0.722	0.658	0.226	0.236	0.333	0.051	0.319
Compound_504	C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c1ccc(cc1)F	0.102	0.382	0.042	0.171	0.064	0.549	0.289	0.087	0.206	0.012	0.049
Compound_505	N[C@H]1CN(C[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C	0.332	0.566	0.628	0.538	0.575	0.783	0.984	0.877	0.399	0.047	0.211
Compound_506	O=C1C[C@@H]([C@H](CN1CCc1ccc2c(c1)OCO2)N)c1cc(F)c(cc1F)F	0.362	0.644	0.887	0.586	0.077	0.654	0.228	0.895	0.373	0.047	0.122
Compound_507	N[C@H]1CN(CC[C@@H]1c1cc(F)c(cc1F)F)c1ncnc(c1)c1cccc(c1)S(=O)(=O)C	0.248	0.563	0.189	0.538	0.549	0.739	0.961	0.903	0.404	0.081	0.166
Compound_508	Clc1ccc2c(c1)c(=O)c1c(n2O)n(nc1C)C	0.682	0.744	0.661	0.493	0.468	0.66	0.29	0.387	0.901	0.246	0.716
Compound_509	CCOc1nc(ccc1C#N)C(=O)NCc1cc(OC)ccc1OC	0.493	0.655	0.709	0.613	0.531	0.612	0.007	0.53	0.343	0.046	0.744
Compound_510	CCOc1nc(NC(=O)Cc2cc(OC)c(cc2OC)Br)cc(c1C#N)N	0.607	0.656	0.874	0.553	0.443	0.65	0.816	0.392	0.392	0.236	0.624
Compound_511	Oc1cccc(c1)Nc1nccc(n1)Nc1ccccc1C(=O)N	0.76	0.516	0.093	0.385	0.767	0.712	0.505	0.011	0.437	0.026	0.508
Compound_512	NC[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1	0.191	0.578	0.217	0.458	0.764	0.714	0.581	0.015	0.442	0.033	0.404
Compound_513	NC[C@H](c1ccc(cc1)Cl)c1ccc(cc1)c1c[nH]nc1	0.191	0.578	0.217	0.458	0.764	0.714	0.581	0.015	0.442	0.033	0.404
Compound_514	Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1c[nH]nc1	0.106	0.498	0.341	0.494	0.74	0.71	0.151	0.109	0.417	0.001	0.154
Compound_515	N[C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2c1[nH]cn2	0.239	0.729	0.776	0.564	0.63	0.874	0.984	0.24	0.526	0.381	0.522
Compound_516	Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)c1ncnc2c1[nH]cn2	0.145	0.466	0.508	0.556	0.682	0.818	0.964	0.455	0.385	0.091	0.086
Compound_517	N#Cc1ccccc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N	0.415	0.422	0.005	0.397	0.385	0.304	0.004	0.03	0.499	0.001	0.326
Compound_518	CCCCCc1ccc(c(c1)O)Oc1ccccc1	0.901	0.556	0.406	0.581	0.92	0.383	0.8	0.929	0.557	0.959	0.862
Compound_519	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@H](CC)C)C(=O)O	0.06	0.322	0.02	0.244	0.419	0.107	0.117	0.163	0.31	0.037	0.172
Compound_520	C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@H]1O[C@@H]1C(=O)OCC)CC	0.116	0.325	0.043	0.256	0.422	0.113	0.014	0.115	0.365	0.036	0.188
Compound_521	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](CC)C	0.132	0.325	0.021	0.257	0.464	0.125	0.012	0.118	0.319	0.036	0.188
Compound_522	CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)[C@H](O)C	0.125	0.331	0.005	0.256	0.509	0.159	0.001	0.105	0.308	0.04	0.216
Compound_523	CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C	0.246	0.481	0.05	0.252	0.167	0.156	0.064	0.038	0.266	0.059	0.079
Compound_524	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@H](CC)C	0.246	0.543	0.12	0.344	0.126	0.17	0.182	0.326	0.362	0.434	0.28
Compound_525	COc1cc(ccc1O)c1ccc2c(c1)[nH]nc2c1nc2c([nH]1)cccc2	0.524	0.745	0.991	0.62	0.742	0.678	0.918	0.792	0.48	0.637	0.887
Compound_526	c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cccc2	0.465	0.767	0.986	0.557	0.665	0.73	0.754	0.16	0.544	0.291	0.837
Compound_527	CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)C=C1SC(=N)NC1=O	0.184	0.491	0.181	0.444	0.184	0.594	0.233	0.964	0.391	0.223	0.131
Compound_528	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)/S1	0.256	0.433	0.05	0.436	0.359	0.647	0.609	0.991	0.384	0.031	0.263
Compound_529	N=C1NC(=O)/C(=C(/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)\C)/S1	0.172	0.508	0.147	0.417	0.193	0.601	0.59	0.951	0.396	0.022	0.122
Compound_530	O=C1NC(=O)C(=Cc2ccc(o2)c2ccc(cc2)S(=O)(=O)N)S1	0.213	0.527	0.052	0.442	0.28	0.577	0.232	0.917	0.372	0.032	0.11
Compound_531	Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c1ccccc1	0.079	0.259	0.025	0.225	0.296	0.808	0.739	0.144	0.455	0.125	0.238
Compound_532	OC(=O)c1c(ccc2c1CCCC2)NS(=O)(=O)c1ccccc1	0.36	0.353	0.069	0.224	0.591	0.88	0.609	0.277	0.459	0.149	0.287
Compound_533	CN(CC=Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2)C	0.475	0.503	0.25	0.285	0.5	0.723	0.917	0.192	0.411	0.787	0.509
Compound_534	CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c1ccc(cc1)F	0.257	0.36	0.088	0.388	0.401	0.75	0.723	0.176	0.42	0.731	0.448
Compound_535	C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)/C=C/c1ccc(s1)Cl)C(=O)N1CCOCC1	0.478	0.599	0.266	0.533	0.359	0.616	0.026	0.903	0.397	0.954	0.433
Compound_536	OCc1ccc(c(c1)NC(=O)c1ccc(o1)C#N)N1CCC(CC1)C	0.342	0.602	0.268	0.467	0.128	0.373	0.069	0.491	0.537	0.006	0.379
Compound_537	NC1=C(/N=N/c2cccc(c2)C(F)(F)F)C(=N)N=N1	0.477	0.614	0.965	0.696	0.317	0.447	0.474	0.826	0.546	0.008	0.301
Compound_538	NC1=C(/N=N/c2ccccc2C(F)(F)F)C(=N)N=N1	0.476	0.625	0.83	0.691	0.415	0.427	0.625	0.813	0.683	0.006	0.344
Compound_539	Fc1ccc(cc1)/N=N/C1=C(N)N=NC1=N	0.562	0.593	0.948	0.64	0.252	0.518	0.152	0.841	0.845	0.015	0.157
Compound_540	OC(=O)c1cccc(c1)/N=N/C1=C(N)N=NC1=N	0.336	0.523	0.798	0.428	0.208	0.438	0.071	0.219	0.331	0.02	0.31
Compound_541	COCCCN1C(=O)[C@@H](Oc2c1cc(cc2)c1c(N)nc(nc1CC)N)c1cc(F)cc(c1)F	0.608	0.614	0.142	0.53	0.563	0.604	0.777	0.981	0.414	0.01	0.814
Compound_542	COCCCN1c2cc(ccc2OC(C1=O)(C)C)c1c(N)nc(nc1CC)N	0.587	0.731	0.046	0.551	0.24	0.559	0.046	0.938	0.399	0.034	0.732
Compound_543	CCc1nc(N)nc(c1c1ccc(cc1)NCc1cc(F)cc(c1)F)N	0.677	0.58	0.834	0.448	0.928	0.951	0.529	0.961	0.472	0.03	0.25
Compound_544	COCCCN1c2cc(ccc2CC[C@H]1c1ccccc1)c1c(N)nc(nc1CC)N	0.468	0.504	0.048	0.428	0.627	0.822	0.319	0.78	0.443	0.226	0.896
Compound_545	COCCCn1c2ccccc2c2c1cc(cc2)c1c(N)nc(nc1CC)N	0.585	0.549	0.561	0.545	0.76	0.883	0.951	0.834	0.368	0.063	0.853
Compound_546	NC(=N)N=C(SCc1cccc(c1)C(F)(F)F)N	0.382	0.353	0.881	0.623	0.161	0.376	0.391	0.983	0.345	0.092	0.304
Compound_547	N#Cc1ccc(c2c1cccc2)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O	0.344	0.431	0.399	0.578	0.804	0.373	0.14	0.484	0.452	0.024	0.329
Compound_548	O=c1[nH]c2ccc(cc2c(c1)C(F)(F)F)N1[C@H](C)CC[C@@H]1[C@H](C(F)(F)F)O	0.655	0.518	0.014	0.47	0.772	0.248	0.831	0.377	0.13	0.002	0.175
Compound_549	O=c1cc(c2c([nH]1)ccc(c2)N(CC(F)(F)F)CC(F)(F)F)C(F)(F)F	0.643	0.622	0.84	0.519	0.762	0.671	0.992	0.839	0.798	0.439	0.693
Compound_550	COc1cc2c(cc1OC)ncc1c2c2ccc(c(c2nc1N)C)N	0.285	0.694	0.986	0.581	0.792	0.763	0.816	0.897	0.898	0.49	0.83
Compound_551	CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl	0.191	0.563	0.946	0.494	0.691	0.631	0.103	0.718	0.382	0.222	0.489
Compound_552	O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl	0.78	0.619	0.854	0.687	0.831	0.725	0.985	0.708	0.521	0.848	0.985
Compound_553	Oc1ccc(cc1)[C@@H]1Oc2cccc(c2[C@H]2[C@@H]1CCC2)O	0.277	0.701	0.204	0.718	0.988	0.967	0.289	0.882	0.205	0.676	0.725
Compound_554	Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CC(C2)(F)F)O	0.505	0.604	0.462	0.784	0.998	0.904	0.553	0.959	0.164	0.901	0.969
Compound_555	COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CC(C1)(F)F	0.627	0.581	0.464	0.731	0.994	0.873	0.413	0.951	0.255	0.473	0.872
Compound_556	Oc1cc(O)c(cc1c1noc2c1cc(NCCN1CCOCC1)cc2)Cl	0.257	0.674	0.915	0.385	0.859	0.745	0.086	0.937	0.348	0.438	0.674
Compound_557	COc1c(C)cnc(c1C)Cn1cnc2c1nc(N)nc2Cl	0.464	0.516	0.978	0.504	0.579	0.662	0.026	0.252	0.707	0.566	0.827
Compound_558	CCNC(=O)c1noc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O	0.334	0.651	0.73	0.469	0.704	0.728	0.596	0.968	0.664	0.579	0.648
Compound_559	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(Cl)c(cc1O)O	0.312	0.618	0.316	0.312	0.766	0.733	0.802	0.749	0.365	0.112	0.417
Compound_560	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c(cc1O)O)C(C)(C)C	0.267	0.586	0.661	0.355	0.801	0.877	0.865	0.939	0.403	0.601	0.515
Compound_561	O=CN(CCOc1cccc(c1)C(=O)c1ccccc1)O	0.179	0.499	0.1	0.643	0.492	0.936	0.91	0.255	0.168	0.409	0.5
Compound_562	O=CN(CCCc1cccc(n1)C)O	0.199	0.269	0.15	0.508	0.308	0.908	0.005	0.307	0.406	0.004	0.531
Compound_563	Cc1ccc(cc1)n1cc(c2c1cccc2)CNCC1CCCCC1	0.175	0.425	0.024	0.301	0.602	0.855	0.973	0.049	0.564	0.624	0.16
Compound_564	CCC[C@]1(C)SC(=NC1=O)NC1CCCCCCC1	0.163	0.499	0.036	0.553	0.012	0.086	0.002	0.346	0.384	0.06	0.459
Compound_565	ONC(=O)/C=C/c1ccc(cc1Cl)Cl	0.824	0.434	0.958	0.545	0.626	0.671	0.98	0.911	0.423	0.957	0.326
Compound_566	CCCCCCCOc1cccc(c1)C(=O)O	0.5	0.27	0.237	0.374	0.39	0.115	0.293	0.6	0.24	0.598	0.603
Compound_567	Oc1ccc2c(c1)sc(n2)C1=NC(=O)CS1	0.58	0.707	0.997	0.593	0.547	0.837	0.458	0.859	0.62	0.017	0.675
Compound_568	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)n1ccc(=O)[nH]c1=O	0.689	0.652	0.022	0.473	0.418	0.534	0.027	0.062	0.445	0.03	0.621
Compound_569	O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)N	0.426	0.333	0.233	0.386	0.64	0.646	0.449	0.398	0.252	0.012	0.267
Compound_570	CCC/C=C/C=CCCCCCCCCCO	0.967	0.184	0.205	0.568	0.37	0.258	0.993	0.865	0.15	0.967	0.608
Compound_571	OC(=O)COC(=O)NC12CCC(CC1)[C@@H]1[C@H]2C(=O)N(C1=O)c1ccc(cc1)NC(=O)C	0.38	0.605	0.086	0.507	0.261	0.721	0.638	0.091	0.4	0.009	0.443
Compound_572	OC(=O)CCc1c[nH]c(c1CC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)C	0.352	0.542	0.159	0.232	0.168	0.641	0.502	0.016	0.254	0.14	0.544
Compound_573	OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1	0.171	0.52	0.059	0.347	0.047	0.499	0.063	0.72	0.35	0.351	0.305
Compound_574	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C	0.453	0.716	0.052	0.498	0.17	0.401	0.005	0.764	0.276	0.724	0.553
Compound_575	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@H](O)C)Cc1ccccc1)C)OCc1ccccc1	0.308	0.702	0.016	0.336	0.037	0.348	0.153	0.867	0.241	0.619	0.238
Compound_576	O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.952	0.952	0.011	0.34	0.905	0.098	0.954	0.572	0.601	0.975	0.73
Compound_577	OC(=O)/C=C(/C=C/C[C@]1(C)CC2=C(C1=C)CCCC2(C)C)\C	0.939	0.589	0.394	0.447	0.922	0.768	0.997	0.724	0.913	0.998	0.389
Compound_578	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2OP(=O)(O)O)COP(=O)(O)O	0.736	0.615	0.244	0.523	0.155	0.615	0.011	0.012	0.501	0.541	0.5
Compound_579	O[C@@H]1[C@H](O)[C@H](N[C@H]1c1c[nH]c2c1nc[nH]c2=O)COP(=O)(O)O	0.553	0.507	0.0	0.303	0.265	0.619	0.037	0.023	0.162	0.024	0.257
Compound_580	OC[C@H]1N[C@@H](C[C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)OS(=O)(=O)O)C(=O)NCCS(=O)(=O)O	0.37	0.495	-0.0	0.277	0.227	0.418	0.001	0.254	0.386	0.166	0.396
Compound_581	C[C@H]([C@@H](/C(=N/S(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)/O)N)O	0.693	0.523	0.128	0.44	0.099	0.291	0.012	0.427	0.334	0.027	0.547
Compound_582	CO[C@@]([C@H]1OCC(=C)C(=N1)C(=O)O)(NC(=O)[C@H](c1ccc(cc1)O)C(=O)O)C=O	0.482	0.554	0.022	0.275	0.369	0.646	0.369	0.391	0.216	0.041	0.402
Compound_583	CCCCCCCCCCOC[C@H](O[P@](=O)(OC)O)COCC(F)(F)F	0.974	0.195	0.024	0.538	0.472	0.208	0.98	0.566	0.356	0.643	0.541
Compound_584	OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)F	0.723	0.478	0.01	0.345	0.696	0.569	0.047	0.035	0.346	0.244	0.489
Compound_585	OCc1ccc(cc1)NC(=N)N	0.318	0.361	0.23	0.429	0.111	0.847	0.9	0.317	0.362	0.001	0.345
Compound_586	O=C[C@H]([C@H]1SCC(=C)C(=N1)C(=O)O)NC(=O)C(=NOC(C(=O)O)(C)C)c1csc(n1)N	0.511	0.451	0.078	0.189	0.137	0.555	0.004	0.229	0.331	0.005	0.425
Compound_587	NCC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C	0.021	0.034	0.002	0.187	0.034	0.005	0.0	0.001	0.383	0.004	0.027
Compound_588	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)[nH]c2=O)C	0.483	0.447	0.004	0.467	0.131	0.584	0.001	0.002	0.264	0.011	0.513
Compound_589	CON=C(c1csc(n1)N)C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(=O)O)C=O	0.461	0.385	0.088	0.159	0.112	0.538	0.007	0.476	0.346	0.04	0.401
Compound_590	CCCCCCC[C@H](C[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O	0.528	0.497	0.012	0.468	0.162	0.4	0.54	0.097	0.551	0.844	0.091
Compound_591	CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.426	0.175	0.017	0.517	0.095	0.098	0.31	0.126	0.741	0.745	0.072
Compound_592	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2)COP(=O)(O)O	0.712	0.625	0.255	0.581	0.142	0.289	0.013	0.011	0.385	0.454	0.449
Compound_593	ON=C(N1CCC(CC1)CNC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1)N	0.318	0.493	0.05	0.27	0.032	0.679	0.064	0.104	0.394	0.021	0.293
Compound_594	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@@](=O)(O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O	0.592	0.498	0.002	0.299	0.106	0.499	0.009	0.003	0.343	0.242	0.426
Compound_595	O[C@@H]1[C@@H](CO[P@@](=O)(C[P@@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.7	0.66	0.175	0.541	0.372	0.631	0.016	0.109	0.478	0.145	0.524
Compound_596	CCCCCCCCO[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO	0.777	0.175	0.018	0.615	0.103	0.218	0.31	0.744	0.675	0.745	0.072
Compound_597	SCCCNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](C1CCCCC1)NC(=N)N)C	0.084	0.201	0.02	0.304	0.111	0.863	0.088	0.036	0.397	0.021	0.12
Compound_598	CCCCn1c2nc([nH]c2c(=O)n(c1=O)CC=C)Cc1ccc(cc1)NC(=O)C	0.458	0.543	0.424	0.442	0.36	0.769	0.08	0.73	0.465	0.033	0.333
Compound_599	O=C(CO[P@@](=O)([C@@H](Cc1ccccc1)NC(=O)CCCC(=O)O)O)NCCc1ccccc1	0.196	0.541	0.002	0.115	0.199	0.408	0.536	0.004	0.372	0.09	0.127
Compound_600	CCCCCCCC=CC(=O)SCCNC(=O)C	0.361	0.089	0.008	0.399	0.441	0.133	0.012	0.964	0.406	0.969	0.507
Compound_601	CCCCCCCCOC[C@@H](O[P@@](=O)(CCCCCCC)O)CO[P@](=O)(OCCN)O	0.527	0.149	0.014	0.397	0.554	0.408	0.12	0.005	0.431	0.032	0.138
Compound_602	Brc1nc(Cl)c2c(n1)nc[nH]2	0.386	0.571	0.787	0.385	0.291	0.716	0.015	0.587	0.671	0.822	0.25
Compound_603	OCC([C@H](C(=O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)(C)C	0.75	0.599	0.08	0.553	0.123	0.361	0.011	0.159	0.423	0.026	0.433
Compound_604	OC[C@H]1NC(=O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.048	0.547	0.016	0.362	0.053	0.316	0.004	0.01	0.315	0.494	0.064
Compound_605	NC(=Nc1scc(n1)c1ccc(s1)CNc1nc2c([nH]1)cccc2)N	0.498	0.643	0.966	0.548	0.604	0.667	0.839	0.241	0.483	0.401	0.307
Compound_606	CCCCn1c2nc([nH]c2c(=O)n(c1=O)Cc1ccccc1F)Cc1ccc(cc1)NC(=O)C	0.596	0.538	0.877	0.593	0.627	0.765	0.664	0.679	0.599	0.059	0.235
Compound_607	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(nc1=O)N	0.588	0.569	0.013	0.448	0.517	0.66	0.002	0.009	0.254	0.009	0.642
Compound_608	CCCO[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O	0.785	0.646	0.171	0.582	0.091	0.274	0.006	0.1	0.459	0.088	0.513
Compound_609	O[C@H](c1ccc(cc1)N(=O)=O)CN=N#N	0.636	0.234	0.153	0.358	0.35	0.405	0.79	0.042	0.392	0.016	0.659
Compound_610	c1ccc(nc1)c1[nH]ncc1c1ccnc2c1cccc2	0.355	0.705	0.963	0.601	0.75	0.663	0.958	0.329	0.868	0.113	0.797
Compound_611	CCCCCCCC(=O)OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.55	0.46	0.019	0.637	0.128	0.251	0.859	0.068	0.396	0.856	0.155
Compound_612	Nc1ccc2c(c1)c(=O)[nH]c(n2)N	0.685	0.527	0.919	0.551	0.161	0.456	0.567	0.644	0.611	0.023	0.565
Compound_613	CCCNC(=O)[C@H](CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@H](CC)C)O	0.019	0.393	0.001	0.211	0.061	0.02	0.002	0.236	0.342	0.11	0.093
Compound_614	O=C[C@@H]([C@H]1CCC[C@@H]1O)CCCCC(=N)N	0.105	0.269	0.04	0.423	0.074	0.647	0.106	0.337	0.117	0.006	0.044
Compound_615	CSCC[C@@H](C(c1nccs1)(O)O)N	0.094	0.421	0.079	0.46	0.177	0.608	0.023	0.437	0.227	0.001	0.162
Compound_616	S[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)Cc1ccccc1	0.198	0.468	0.002	0.205	0.158	0.276	0.138	0.124	0.375	0.273	0.05
Compound_617	OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N	0.717	0.609	0.012	0.412	0.45	0.565	0.013	0.069	0.398	0.02	0.543
Compound_618	COc1cc(NC(=N)NC(=N)N)cc(c1)OC	0.427	0.226	0.456	0.489	0.468	0.299	0.072	0.433	0.63	0.035	0.132
Compound_619	n1ccc(cc1)Nc1ccc(cc1)NCCc1c[nH]c2c1cccc2	0.282	0.49	0.974	0.437	0.656	0.742	0.912	0.36	0.746	0.031	0.419
Compound_620	O=C([C@H](Cc1c[nH]c2c1cccc2)N)O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O	0.673	0.675	0.859	0.531	0.648	0.654	0.967	0.078	0.422	0.072	0.551
Compound_621	OC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)C(=O)N)[C@@H]([C@H]([C@H]1O)O)O	0.362	0.564	0.113	0.385	0.36	0.407	0.074	0.025	0.409	0.041	0.402
Compound_622	CCOc1ccccc1Sc1ccc(cc1N(=O)=O)c1ccnc(c1)N1CCN(CC1)C(=O)C	0.156	0.626	0.161	0.666	0.715	0.591	0.139	0.759	0.384	0.713	0.562
Compound_623	Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br	0.457	0.236	0.282	0.63	0.248	0.098	0.543	0.187	0.754	0.018	0.253
Compound_624	O=C[C@@H](NC(=O)[C@H](c1cccs1)CCCCNC(=O)c1ccc2c(n1)c(O)ccc2)CC(=O)O	0.807	0.403	0.059	0.362	0.677	0.687	0.274	0.752	0.427	0.345	0.247
Compound_625	CCNS(=O)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.665	0.589	0.146	0.45	0.079	0.238	0.013	0.55	0.368	0.029	0.577
Compound_626	O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)C(C)C	0.377	0.709	0.168	0.468	0.29	0.525	0.37	0.485	0.369	0.001	0.254
Compound_627	Nc1nc2c(C)cccc2c(=O)[nH]1	0.364	0.659	0.875	0.455	0.071	0.193	0.48	0.806	0.607	0.01	0.494
Compound_628	O=C(CP(=O)(O)O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.718	0.603	0.136	0.559	0.364	0.457	0.016	0.122	0.501	0.06	0.385
Compound_629	OC[C@H]1O[C@@H](OCCCCCCC2CCCCC2)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.562	0.433	0.007	0.44	0.347	0.617	0.224	0.092	0.737	0.598	0.121
Compound_630	CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@@H]1O)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO	0.469	0.46	0.004	0.513	0.128	0.251	0.859	0.035	0.293	0.856	0.155
Compound_631	ONC(=N)NC[C@@H](C(=O)O)N	0.007	0.168	0.244	0.17	0.047	0.198	0.0	0.018	0.036	0.006	0.322
Compound_632	COc1ccc(cc1)c1c(C)c(ccc1S(=O)(=O)C)C(=O)c1cnn(c1O)C(C)(C)C	0.648	0.509	0.823	0.771	0.688	0.647	0.698	0.534	0.415	0.716	0.331
Compound_633	OC[C@@H](C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N)N	0.491	0.611	0.131	0.391	0.085	0.283	0.008	0.627	0.396	0.045	0.875
Compound_634	O[C@H]1C=C(O[C@H]([C@@H]1OS(=O)(=O)O)O[C@@H]1[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)C(=O)O	0.639	0.604	0.023	0.248	0.462	0.633	0.019	0.923	0.298	0.106	0.48
Compound_635	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1OC(=C[C@@H]([C@H]1OS(=O)(=O)O)O)C(=O)O)O)NS(=O)(=O)O	0.576	0.604	0.005	0.227	0.462	0.633	0.019	0.841	0.274	0.282	0.492
Compound_636	OC[C@H]1O[C@H](O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1F)O)O	0.725	0.478	0.01	0.331	0.696	0.569	0.047	0.028	0.346	0.244	0.489
Compound_637	OC[C@H]1O[C@H](O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@H]([C@H]([C@@H]1O)O)O	0.725	0.518	0.007	0.329	0.653	0.566	0.037	0.002	0.424	0.159	0.525
Compound_638	CC([C@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)Br)C	0.617	0.541	0.27	0.415	0.303	0.663	0.956	0.605	0.482	0.753	0.948
Compound_639	Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@@H]2[C@H]1O[P@@](=O)(O2)O)CO[P@](=O)(OP(=O)(O)O)O	0.496	0.517	0.03	0.319	0.294	0.622	0.003	0.003	0.276	0.006	0.442
Compound_640	ONC(=O)c1ccc(cc1)c1cc(NC(=O)c2ccc(cc2)C)cc(c1)C(=O)N(C)C	0.793	0.703	0.87	0.723	0.536	0.983	0.934	0.854	0.41	0.823	0.512
Compound_641	NCCNC(=O)[C@@H](N[C@H](C(F)(F)F)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N)CC(C)C	0.053	0.393	0.001	0.316	0.295	0.363	0.797	0.039	0.374	0.006	0.195
Compound_642	O[C@H]1CN2[C@@H](C1)[C@H]1[C@@H]([C@@H]2c2ccc(cc2)C(=N)N)C(=O)N(C1=O)Cc1ccc2c(c1)OCO2	0.634	0.559	0.564	0.303	0.48	0.662	0.068	0.242	0.308	0.06	0.533
Compound_643	O[C@@H]1[C@@H](CO[P@](=O)(C[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.465	0.506	0.027	0.413	0.247	0.582	0.001	0.003	0.129	0.021	0.42
Compound_644	CC(c1nc2c([nH]1)nc(nc2OCC1CCCCC1)N)C	0.69	0.603	0.899	0.462	0.372	0.31	0.088	0.04	0.491	0.747	0.669
Compound_645	O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)[C@H](COP(=O)(O)O)O	0.558	0.203	0.005	0.31	0.098	0.297	0.066	0.004	0.281	0.241	0.116
Compound_646	O=C(Nc1[nH]nc(c1)C(C)(C)C)Nc1ccc(c(c1)COc1cccnc1)Cl	0.446	0.546	0.61	0.534	0.598	0.668	0.32	0.438	0.54	0.694	0.525
Compound_647	CCCCCCCCOCCOCCOCCOCCOCCO	0.901	0.135	0.069	0.622	0.216	0.783	0.908	0.871	0.426	0.905	0.566
Compound_648	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N	0.714	0.502	0.024	0.475	0.309	0.499	0.023	0.007	0.345	0.027	0.551
Compound_649	CNCC(=O)c1nnc(o1)C(C)(C)C	0.089	0.303	0.075	0.318	0.136	0.352	0.011	0.018	0.47	0.009	0.235
Compound_650	C[C@@H](C(=O)c1nnc(o1)C(C)(C)C)N	0.263	0.223	0.441	0.442	0.104	0.387	0.027	0.129	0.489	0.021	0.351
Compound_651	N#Cc1cc(O)cc2c1oc(c2)c1ccc(cc1)O	0.665	0.773	0.975	0.776	0.859	0.815	0.904	0.996	0.731	0.711	0.957
Compound_652	N#CCc1cc(O)cc2c1oc(c2)c1ccc(cc1)O	0.42	0.725	0.958	0.734	0.841	0.888	0.923	0.994	0.737	0.556	0.871
Compound_653	OC[C@H]1O[C@@H](NP(=O)(OC)OC)[C@@H]([C@H]([C@@H]1O)O)O	0.286	0.47	0.015	0.351	0.228	0.255	0.005	0.301	0.354	0.008	0.114
Compound_654	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.393	0.569	0.006	0.401	0.224	0.418	0.009	0.511	0.33	0.545	0.114
Compound_655	OC[C@H]1O[C@@H](c2nnc(o2)C)[C@@H]([C@H]([C@@H]1O)O)O	0.525	0.411	0.257	0.442	0.186	0.465	0.042	0.066	0.441	0.01	0.429
Compound_656	OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O	0.588	0.32	0.011	0.272	0.104	0.386	0.005	0.022	0.077	0.017	0.797
Compound_657	CNC(=O)[C@@H](N1CCC(=O)N([C@H](C1=O)CC(C)C)Cc1cnc2c(c1)cccc2)Cc1ccc2c(c1)cccc2	0.625	0.681	0.935	0.435	0.623	0.555	0.886	0.731	0.407	0.443	0.336
Compound_658	Cc1ccc(cc1)CCc1c2[nH]cnc2cc2c1nc(N)[nH]c2=O	0.505	0.628	0.845	0.376	0.5	0.679	0.897	0.613	0.321	0.004	0.365
Compound_659	COc1ccc(cc1)CCc1c2[nH]cnc2cc2c1nc(N)[nH]c2=O	0.573	0.652	0.811	0.509	0.576	0.674	0.838	0.269	0.287	0.009	0.425
Compound_660	CCc1cc(c(cc1O)O)c1n[nH]cc1c1c[nH]cn1	0.293	0.585	0.837	0.484	0.565	0.687	0.028	0.878	0.632	0.016	0.625
Compound_661	Oc1ccc(cc1)[C@@H]1[C@@H](Oc2c([C@H]1C)cc(cc2)O)c1ccc(cc1)OCCN1CCCC1	0.298	0.581	0.1	0.533	0.959	0.583	0.091	0.664	0.193	0.897	0.747
Compound_662	CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O	0.59	0.682	0.269	0.382	0.589	0.527	0.609	0.217	0.363	0.498	0.514
Compound_663	CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C	0.229	0.416	0.134	0.347	0.016	0.406	0.136	0.12	0.393	0.012	0.244
Compound_664	CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NC(=O)c1ccc(cc1)N(=O)=O)C	0.154	0.363	0.274	0.327	0.077	0.467	0.136	0.102	0.393	0.164	0.18
Compound_665	CCOCn1oc(=O)c(c1c1ccnc(n1)Oc1ccccc1O)c1ccc(cc1)F	0.614	0.511	0.909	0.713	0.723	0.473	0.181	0.916	0.394	0.151	0.719
Compound_666	O=C(Cc1c(Cl)ccc(n1=O)NCC(c1ccccn1=O)(F)F)N[C@@H](c1cccc(c1)Cl)C	0.379	0.594	0.403	0.313	0.561	0.763	0.575	0.269	0.424	0.051	0.657
Compound_667	Oc1ccc(cc1)C1=C(Br)c2c(C1=O)cc(cc2)O	0.695	0.668	0.261	0.688	0.842	0.847	0.997	0.996	0.713	0.993	1.002
Compound_668	SC[C@H](c1cccc(c1)NC(=N)N)C(=O)O	0.051	0.396	0.008	0.229	0.162	0.585	0.86	0.214	0.115	0.0	0.148
Compound_669	O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1nc(N)nc2O)CO[P@@](=O)(OP(=O)(O)O)O	0.769	0.599	0.07	0.556	0.464	0.649	0.007	0.003	0.433	0.206	0.571
Compound_670	ONC(=O)N(CCOc1ccc(cc1)c1ccc(cc1)C#N)C	0.356	0.469	0.615	0.643	0.831	0.694	0.603	0.862	0.428	0.042	0.379
Compound_671	O=C1O[C@]2(CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)C(=O)N)CCC1(C)C	0.848	0.697	0.001	0.265	0.615	0.966	0.932	0.126	0.359	0.666	0.185
Compound_672	CN1CCN(CC1)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)NC(=O)c1cccnc1	0.256	0.764	0.784	0.389	0.553	0.678	0.969	0.458	0.434	0.348	0.293
Compound_673	NCC#CCOc1ccc(cc1)S(=O)(=O)N1CCSC([C@@H]1C(=O)NO)(C)C	0.212	0.554	0.052	0.379	0.227	0.669	0.005	0.071	0.378	0.007	0.452
Compound_674	Clc1ccc2c(c1)cc(o2)C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F	0.287	0.427	0.926	0.469	0.359	0.667	0.62	0.995	0.391	0.929	0.557
Compound_675	NC[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)c1ccccc1)N	0.178	0.462	0.234	0.536	0.007	0.258	0.867	0.027	0.422	0.008	0.136
Compound_676	COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)O[P@@](=O)(c1ccccc1)O	0.488	0.693	0.001	0.076	0.122	0.074	0.016	0.007	0.048	0.053	0.305
Compound_677	S=C1S[C@@H](C(=O)N1NS(=O)(=O)c1cccs1)Cc1ccc(c(c1)Cl)Cl	0.505	0.438	0.726	0.277	0.646	0.67	0.747	0.952	0.409	0.546	0.246
Compound_678	NCC1CCN(CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1	0.505	0.621	0.011	0.463	0.635	0.642	0.018	0.236	0.401	0.003	0.252
Compound_679	Clc1ccc(c(c1)Cl)c1ccc(c(c1)C(=O)O)O	0.634	0.627	0.133	0.315	0.976	0.903	0.907	0.848	0.684	0.855	0.55
Compound_680	Nc1nc2cc3nc[nH]c3cc2c(=O)[nH]1	0.395	0.671	0.932	0.484	0.307	0.671	0.015	0.28	0.288	0.028	0.767
Compound_681	Cc1cc(cc(c1)C)Oc1c(CSCc2ccco2)c(C)[nH]c(=O)c1I	0.474	0.659	0.33	0.463	0.473	0.76	0.57	0.102	0.412	0.417	0.807
Compound_682	NCCCOc1ccc(cc1)c1cn[nH]c1c1cc(Cl)c(cc1O)O	0.258	0.666	0.396	0.529	0.783	0.673	0.057	0.394	0.439	0.002	0.636
Compound_683	O=C(Nc1ncc(s1)C(C)C)Cc1cccnc1	0.164	0.648	0.291	0.357	0.048	0.709	0.047	0.009	0.414	0.012	0.128
Compound_684	CC(c1cnc(s1)Nc1ccc(cc1)S(=O)(=O)N)C	0.379	0.266	0.003	0.269	0.123	0.554	0.031	0.026	0.106	0.004	0.104
Compound_685	NCCNC(=O)Cc1ccc(c(c1)Cl)OCc1ccc(cc1)C(C)C	0.074	0.546	0.059	0.327	0.631	0.814	0.227	0.034	0.354	0.031	0.147
Compound_686	O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)Nc1ccc(cc1)C(=O)C	0.698	0.62	0.86	0.73	0.757	0.667	0.84	0.828	0.511	0.755	0.744
Compound_687	FC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N	0.822	0.613	0.075	0.518	0.129	0.185	0.004	0.89	0.411	0.034	0.682
Compound_688	OC(=O)CC[C@@H](C(=O)O)C[P@](=O)(Cc1ccc(cc1)I)O	0.334	0.29	0.039	0.263	0.745	0.463	0.323	0.152	0.201	0.511	0.356
Compound_689	CCNC(=O)c1n[nH]c(c1N1CCNCC1)c1cc(Cl)c(cc1O)O	0.515	0.63	0.099	0.218	0.653	0.659	0.063	0.641	0.419	0.016	0.201
Compound_690	OCc1cnc2c(n1)c(=O)[nH]c(n2)N	0.251	0.521	0.012	0.242	0.156	0.108	0.001	0.03	0.249	0.001	0.472
Compound_691	OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O)O)C	0.454	0.477	0.113	0.421	0.119	0.242	0.189	0.394	0.2	0.047	0.25
Compound_692	O[C@@H]1C[C@@](O)(C=C([C@H]1O)c1cccc(c1)Sc1ccccc1)C(=O)O	0.559	0.526	0.102	0.299	0.625	0.738	0.306	0.536	0.236	0.387	0.35
Compound_693	O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(NP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.748	0.351	0.006	0.262	0.584	0.555	0.125	0.004	0.233	0.046	0.434
Compound_694	O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O	0.118	0.387	0.125	0.288	0.116	0.331	0.359	0.051	0.366	0.01	0.091
Compound_695	OP(=O)(OCCNS(=O)(=O)c1ccc2c(c1)cccc2)O	0.337	0.378	0.01	0.13	0.252	0.547	0.051	0.046	0.259	0.043	0.222
Compound_696	FC(Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O)(F)F	0.261	0.409	0.014	0.185	0.175	0.272	0.245	0.047	0.258	0.021	0.302
Compound_697	Clc1ccc2c(c1)cc([nH]2)S(=O)(=O)N1CCN(CC1)C(=O)c1sc2c(c1)n(=O)ccc2	0.558	0.545	0.791	0.426	0.673	0.655	0.982	0.95	0.411	0.558	0.467
Compound_698	N#Cc1ccc(cc1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1ccccc1C	0.332	0.433	0.358	0.456	0.652	0.633	0.574	0.449	0.4	0.114	0.383
Compound_699	Cc1ccc(cc1)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)F	0.321	0.423	0.298	0.446	0.547	0.643	0.672	0.158	0.409	0.779	0.492
Compound_700	Cc1ccc(c(c1)C)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(s1)C(=O)C	0.366	0.416	0.658	0.346	0.531	0.621	0.528	0.184	0.412	0.347	0.288
Compound_701	CCCCCCCCC[C@H](CC(=O)O)O	0.758	0.09	0.014	0.15	0.1	0.015	0.872	0.638	0.07	0.898	0.08
Compound_702	NC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)C	0.08	0.271	0.034	0.217	0.006	0.577	0.0	0.05	0.346	0.008	0.034
Compound_703	OC(=O)C(NC(=O)c1ccc2c(c1)n1CCOc3c(c1c2C1CCCCC1)cccc3)(C)C	0.523	0.602	0.348	0.523	0.882	0.838	1.0	0.799	0.214	0.298	0.782
Compound_704	OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc2c1oc1c2cccc1)O)O	0.038	0.612	0.445	0.532	0.624	0.528	0.922	0.305	0.207	0.036	0.182
Compound_705	OC(P(=O)(O)O)(P(=O)(O)O)Cc1cccc(c1)c1cccc(c1)c1ccccc1	0.079	0.458	0.108	0.466	0.815	0.341	0.82	0.387	0.55	0.032	0.112
Compound_706	OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1ccc(cc1)c1ccccc1)O)O	0.079	0.458	0.108	0.466	0.804	0.357	0.84	0.387	0.716	0.032	0.112
Compound_707	OP(=O)(C(P(=O)(O)O)(COc1cccc(c1)c1cccc(c1)c1ccccc1)O)O	0.285	0.637	0.255	0.549	0.94	0.435	0.903	0.229	0.296	0.036	0.221
Compound_708	N[C@H](C(=O)N)Cc1ccccc1	0.071	0.127	0.024	0.329	0.001	0.036	0.006	0.001	0.442	0.236	0.127
Compound_709	CN1CCc2c(C1)sc(n2)C(=O)N[C@@H]1CCCC[C@@H]1NC(=O)c1[nH]c2c(c1)cc(cc2)Cl	0.73	0.527	0.572	0.195	0.611	0.681	0.928	0.487	0.473	0.641	0.254
Compound_710	COc1cc(Nc2ncc3c(n2)n(cc3)c2ccccn2)cc(c1OC)OC	0.699	0.63	0.806	0.49	0.646	0.65	0.87	0.712	0.977	0.49	0.853
Compound_711	CC(=O)Oc1cc(/C=C/C(=O)NCCc2ccccc2)ccc1OC(=O)C	0.285	0.618	0.685	0.512	0.19	0.645	0.734	0.528	0.523	0.074	0.009
Compound_712	NCCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(cc1)OC	0.111	0.421	0.014	0.283	0.1	0.404	0.031	0.002	0.401	0.004	0.076
Compound_713	Fc1cccc(c1c1ccc(cc1)C(=O)O)F	0.798	0.213	0.633	0.523	0.5	0.534	0.998	0.064	0.395	0.578	0.19
Compound_714	Clc1cccc(c1c1nc2c(o1)cc(cc2)C(=O)O)Cl	0.173	0.558	0.976	0.6	0.847	0.657	0.971	0.093	0.389	0.181	0.727
Compound_715	Oc1c([nH]nc1c1nc2c([nH]1)cc(cc2)C(=N)N)c1ccccc1	0.466	0.711	0.897	0.619	0.647	0.652	0.753	0.9	0.471	0.156	0.649
Compound_716	NCC1(CC1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)N[C@H](C(F)(F)F)c1ccc(cc1)O	0.28	0.556	0.019	0.322	0.516	0.565	0.382	0.042	0.277	0.112	0.402
Compound_717	NCC1(CC1)NC(=O)[C@H](CS(=O)(=O)N1CCOCC1)N[C@H](C(F)(F)F)c1ccc(cc1)F	0.249	0.449	0.039	0.355	0.413	0.599	0.135	0.087	0.402	0.093	0.466
Compound_718	COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O)C)CC(C)C	0.243	0.364	0.043	0.313	0.004	0.06	0.017	0.325	0.379	0.053	0.025
Compound_719	COc1ccc(cc1)N(C(=O)Nc1ccccc1Cl)c1ccnc(n1)N[C@H](C(O)(C)C)C	0.742	0.554	0.977	0.574	0.712	0.659	0.616	0.63	0.467	0.812	0.642
Compound_720	CCCC[C@]12CCC(=O)C(=C2c2c(C1)cc(cc2)O)Br	0.902	0.839	0.465	0.743	0.929	0.912	0.113	0.988	0.496	1.0	0.909
Compound_721	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OCCc2sc(nc2C)C(=O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.707	0.665	0.11	0.589	0.538	0.65	0.164	0.119	0.449	0.064	0.534
Compound_722	COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C)N)O)C)CC(C)C	0.233	0.364	0.089	0.329	0.004	0.027	0.007	0.253	0.382	0.053	0.025
Compound_723	CCn1c(Nc2ccccc2Cl)nc2c1nc(nc2)Nc1c(F)cccc1F	0.788	0.592	0.972	0.57	0.834	0.732	0.982	0.825	0.66	0.535	0.787
Compound_724	Fc1ccccc1Nc1nc2c(n1C(C)C)nc(nc2)Oc1c(F)cccc1F	0.768	0.493	0.988	0.533	0.792	0.706	0.936	0.334	0.571	0.289	0.662
Compound_725	NC[C@H](Cc1ccc(cc1Cl)Cl)NC(=O)c1ccc(s1)c1ccnc(n1)NC	0.401	0.54	0.789	0.493	0.599	0.768	0.466	0.773	0.412	0.033	0.305
Compound_726	COC(=O)C(C(=O)OC)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O	0.613	0.618	0.19	0.402	0.715	0.78	0.984	0.277	0.307	0.073	0.495
Compound_727	Cc1onc(n1)C(c1noc(n1)C)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O	0.418	0.515	0.616	0.448	0.718	0.81	0.911	0.057	0.214	0.16	0.472
Compound_728	CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)NS(=O)(=O)O)CCNC(=O)OC(C)(C)C	0.491	0.5	0.046	0.383	0.533	0.739	0.149	0.264	0.355	0.463	0.5
Compound_729	NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)C#N	0.34	0.476	0.222	0.336	0.781	0.679	0.969	0.512	0.547	0.002	0.551
Compound_730	O=c1cc(/C=N/OCCO/N=C/c2ccc(cc2)C(=O)O)[nH]c(=O)[nH]1	0.312	0.434	0.017	0.291	0.284	0.763	0.043	0.143	0.27	0.174	0.59
Compound_731	NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1cc2ccccc2[nH]c1=O	0.636	0.704	0.082	0.206	0.825	0.752	0.342	0.422	0.511	0.001	0.191
Compound_732	C/C=C/C[C@@H](n1nnc(c1)[C@](C(C)C)(NC(=O)c1ccccc1)C)C(=O)C	0.575	0.516	0.707	0.501	0.068	0.478	0.035	0.28	0.339	0.736	0.303
Compound_733	CCCc1ccc(cc1C(F)(F)F)NC(=O)c1ccccc1NCc1ccc(=O)[nH]c1	0.566	0.545	0.598	0.597	0.754	0.646	0.567	0.828	0.48	0.004	0.701
Compound_734	CCc1ccc(cc1)NS(=O)(=O)O	0.619	0.225	0.202	0.398	0.418	0.672	0.998	0.092	0.21	0.098	0.386
Compound_735	OC(=O)CCn1c2ccc(cc2c2c1cc(c1ccccc1)c1c2c(=O)[nH]c1=O)O	0.505	0.583	0.805	0.482	0.947	0.856	0.993	0.563	0.391	0.104	0.391
Compound_736	OCCCn1c2ccc(cc2c2c1cc(c1ccccc1OC)c1c2c(=O)[nH]c1=O)O	0.535	0.622	0.775	0.629	0.897	0.895	0.998	0.774	0.303	0.027	0.688
Compound_737	C[C@@H](NC(=O)Cc1c([nH]c2c1cccc2)c1ccccc1)CCc1ccc(cc1)O	0.301	0.715	0.384	0.495	0.899	0.768	0.966	0.9	0.355	0.332	0.214
Compound_738	CCCC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO	0.52	0.44	0.121	0.495	0.124	0.236	0.115	0.29	0.217	0.027	0.226
Compound_739	O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)c1n[nH]c(n1)c1ccc(s1)Cl	0.46	0.579	0.155	0.34	0.6	0.655	0.176	0.604	0.388	0.582	0.393
Compound_740	CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(F)(F)F)c1cccs1)C(=O)O)C(=O)O)C	0.684	0.542	0.24	0.354	0.398	0.538	0.586	0.874	0.399	0.029	0.474
Compound_741	CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)c1ccc(cc1)C(C)(C)C)c1nccs1)C(=O)O)C(=O)O)C	0.518	0.602	0.284	0.274	0.235	0.626	0.784	0.105	0.4	0.237	0.384
Compound_742	Cc1[nH]nc(c1)Nc1nc(nc2c1cccc2)c1ccccc1	0.483	0.828	0.977	0.643	0.753	0.782	0.095	0.653	0.778	0.049	0.623
Compound_743	N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2	0.444	0.666	0.974	0.44	0.737	0.649	0.982	0.61	0.444	0.02	0.739
Compound_744	CCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O	0.082	0.468	0.06	0.274	0.391	0.64	0.816	0.665	0.397	0.101	0.138
Compound_745	CCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H](C(=O)O)CCC(=O)O	0.082	0.468	0.06	0.274	0.391	0.64	0.816	0.665	0.397	0.101	0.138
Compound_746	O=C1[C@H](CCN1[C@H](C(=O)N1CCOCC1)C)NS(=O)(=O)C=C(c1ccc(s1)Cl)C	0.5	0.639	0.336	0.505	0.331	0.634	0.024	0.923	0.396	0.97	0.441
Compound_747	C[C@H](N1CC[C@@H](C1=O)NS(=O)(=O)CCc1ccc(s1)Cl)C(=O)N1CCOCC1	0.364	0.569	0.206	0.493	0.344	0.607	0.026	0.857	0.404	0.872	0.4
Compound_748	CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N	0.188	0.216	0.026	0.339	0.18	0.122	0.244	0.051	0.189	0.097	0.133
Compound_749	OCCCn1c(NC(=O)c2cccc(c2)N(=O)=O)nc2c1ccc(c2)OC(=O)C(C)(C)C	0.475	0.647	0.289	0.623	0.698	0.734	0.557	0.433	0.359	0.479	0.552
Compound_750	O=C1CN(S(=O)(=O)N1)c1csc(c1Cl)c1ccccc1	0.38	0.533	0.237	0.5	0.622	0.7	0.042	0.654	0.199	0.162	0.35
Compound_751	O/N=C/c1ccc(c2c1cccc2)c1ccc(cc1)O	0.744	0.795	0.947	0.758	0.955	0.995	0.618	0.954	0.63	0.977	0.933
Compound_752	O[C@@H]1[C@@H](C=C(C[C@H]1O[C@](C(=O)O)(OP(=O)(O)O)C)C(=O)O)OP(=O)(O)O	0.492	0.451	0.006	0.162	0.256	0.469	0.073	0.843	0.126	0.498	0.197
Compound_753	N#CC1=C(c2cc(Cl)cc(c2)Cl)C(=O)N2[C@@]1(CCC2)Cc1ccc(cc1)C#N	0.497	0.666	0.179	0.699	0.619	0.499	0.983	0.988	0.468	0.97	0.942
Compound_754	CC#CCOc1ccc(cc1)S(=O)(=O)N1CC[C@@H](C1)S	0.272	0.424	0.024	0.479	0.198	0.683	0.119	0.527	0.359	0.028	0.233
Compound_755	O=c1[nH]ccc(c1c1nc2c([nH]1)c(C)cc(c2)n1cncc1)NCc1ccccn1	0.56	0.643	0.337	0.475	0.557	0.661	0.779	0.105	0.369	0.002	0.377
Compound_756	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCCCN1C(=O)c1ccccc1	0.385	0.53	0.203	0.492	0.223	0.704	0.532	0.836	0.441	0.52	0.2
Compound_757	O=C(C1CCCCC1)O/N=C/c1ccc(c(c1)F)O	0.8	0.515	0.165	0.605	0.738	0.87	0.193	0.939	0.332	0.987	0.675
Compound_758	OCCC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C	0.365	0.657	0.067	0.37	0.051	0.454	0.015	0.523	0.384	0.353	0.197
Compound_759	Cc1nc(Oc2ccc(cc2)n2ccnc2)nc(c1)Oc1ccc2c(c1)OCO2	0.632	0.617	0.783	0.573	0.776	0.632	0.876	0.433	0.259	0.355	0.81
Compound_760	O=C1NC(=O)C(C(=O)N1)(N1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1	0.124	0.466	0.027	0.128	0.397	0.622	0.241	0.014	0.295	0.349	0.598
Compound_761	ONC(=O)[C@@](C(F)(F)F)(CS(=O)(=O)c1ccc(cc1)Oc1ccccc1)N	0.401	0.401	0.627	0.462	0.445	0.792	0.065	0.386	0.371	0.026	0.465
Compound_762	CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1n[nH]c2c1cn(c2)C(=O)Cc1cccs1	0.412	0.721	0.783	0.24	0.676	0.656	0.954	0.419	0.446	0.24	0.297
Compound_763	CCCCCCC#Cc1ccccc1/C=C/C(=O)O	0.782	0.258	0.297	0.343	0.441	0.872	0.997	0.156	0.746	0.994	0.405
Compound_764	CCNC(=O)N1CCC(CC1)Nc1ncc(c(n1)c1c[nH]c2c1cccc2)Cl	0.27	0.411	0.849	0.348	0.528	0.748	0.847	0.808	0.526	0.496	0.406
Compound_765	OC(=O)C(Oc1ccc(cc1)CNC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F)(C)C	0.415	0.492	0.701	0.56	0.513	0.795	0.388	0.64	0.398	0.229	0.668
Compound_766	Fc1ccc(cc1)c1n[nH]cc1c1ccncc1	0.467	0.585	0.824	0.642	0.671	0.694	0.016	0.148	0.834	0.023	0.394
Compound_767	Clc1ccc(s1)C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(cc1)n1ccccc1=O	0.36	0.583	0.015	0.396	0.597	0.893	0.256	0.392	0.539	0.009	0.335
Compound_768	Oc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C	0.389	0.773	0.512	0.469	0.356	0.674	0.002	0.051	0.525	0.284	0.747
Compound_769	NC(=O)Nc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C	0.459	0.668	0.313	0.409	0.217	0.698	0.01	0.012	0.605	0.011	0.56
Compound_770	C[C@H]1CCc2cc(COC(=O)[C@](Cc3cc(CC1)ccc3)(C)N)cc(n2)N(S(=O)(=O)C)C	0.505	0.749	0.033	0.443	0.151	0.83	0.074	0.696	0.399	0.882	0.299
Compound_771	NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)CCCc1ccccc1)O	0.325	0.533	0.0	0.165	0.547	0.601	0.213	0.008	0.323	0.007	0.251
Compound_772	O[C@@H]1[C@@H](COS(=O)(=O)N=C([C@H](Cc2ccc(cc2)O)N)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.696	0.65	0.261	0.49	0.365	0.777	0.026	0.469	0.336	0.037	0.591
Compound_773	NC(=N)Nc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)(CCCc1ccccc1)O	0.173	0.528	0.001	0.164	0.701	0.583	0.83	0.13	0.034	0.016	0.224
Compound_774	NCc1cccc(c1)[C@@H](C(=O)O)O[P@@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O	0.289	0.627	0.007	0.192	0.234	0.489	0.165	0.119	0.205	0.004	0.212
Compound_775	NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NC(=O)OCc1ccccc1)O	0.3	0.606	0.001	0.207	0.529	0.563	0.372	0.094	0.167	0.004	0.224
Compound_776	NCc1cccc(c1)[C@@H](C(=O)O)C[P@](=O)([C@H](C(C)C)NS(=O)(=O)CCc1ccccc1)O	0.298	0.553	0.0	0.196	0.541	0.555	0.118	0.009	0.302	0.004	0.26
Compound_777	NCc1cccc(c1)[C@@H](C(=O)O)C[P@@](=O)([C@H](C(C)C)NS(=O)(=O)c1ccccc1)O	0.172	0.453	0.0	0.065	0.482	0.596	0.078	0.004	0.21	0.002	0.135
Compound_778	CCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.68	0.287	0.017	0.517	0.31	0.184	0.218	0.126	0.511	0.492	0.147
Compound_779	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)CCOCc1cc(F)cc(c1)F)C	0.672	0.813	0.258	0.754	0.903	0.925	0.157	0.739	0.354	0.951	0.281
Compound_780	CNC(=O)CCC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccco1)CC1CC1)O)Cc1ccccc1	0.263	0.493	0.001	0.406	0.045	0.515	0.065	0.742	0.39	0.157	0.252
Compound_781	c1ccc(cc1)Nc1nc(Nc2ccccc2)n2c(n1)ccn2	0.571	0.694	0.938	0.724	0.545	0.745	0.752	0.854	0.696	0.455	0.79
Compound_782	N#Cc1cnn2c1nc(NCC1CCCCC1)nc2Nc1ccccc1	0.485	0.519	0.166	0.605	0.527	0.644	0.352	0.516	0.773	0.091	0.684
Compound_783	N#Cc1cnn2c1nc(NCc1ccc(cc1)Cl)nc2Nc1ccccc1	0.551	0.608	0.702	0.629	0.557	0.704	0.894	0.791	0.788	0.039	0.701
Compound_784	CCN1CCN(CC1)c1nc(Nc2ccccc2)n2c(n1)c(C#N)cn2	0.364	0.635	0.059	0.381	0.432	0.582	0.333	0.227	0.705	0.349	0.645
Compound_785	N#Cc1cnn2c1nc(Nc1ccccc1)nc2NCCc1cnc[nH]1	0.505	0.551	0.447	0.443	0.58	0.668	0.778	0.502	0.696	0.016	0.727
Compound_786	N#Cc1cnn2c1nc(Nc1cccc(c1)NC(=O)C)nc2Nc1ccccc1	0.525	0.664	0.571	0.63	0.5	0.608	0.582	0.287	0.776	0.123	0.85
Compound_787	Clc1ccccc1Cc1ccc(o1)C(=O)O	0.323	0.282	0.47	0.405	0.102	0.165	0.949	0.117	0.49	0.799	0.531
Compound_788	OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NCc1ccccc1	0.453	0.523	0.878	0.387	0.584	0.65	0.408	0.185	0.353	0.801	0.735
Compound_789	OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NC1CCCCC1	0.248	0.539	0.549	0.404	0.557	0.644	0.417	0.363	0.291	0.579	0.65
Compound_790	C[C@H](C(=O)O)NC(=O)CCS	0.001	0.043	0.006	0.189	0.101	0.026	0.001	0.044	0.329	0.002	0.072
Compound_791	Cc1nc(N)nc(c1)C#Cc1ccccc1CNn1ccoc1=O	0.339	0.491	0.22	0.521	0.276	0.792	0.003	0.054	0.305	0.001	0.563
Compound_792	Oc1c(C)cc(cc1C)c1nc2c(o1)cccc2	0.202	0.659	0.903	0.65	0.677	0.643	0.548	0.997	0.889	0.846	0.85
Compound_793	Oc1c(Br)cc(cc1Br)c1nc2c(o1)cccc2	0.334	0.601	0.94	0.63	0.703	0.659	0.603	0.985	0.654	0.962	0.943
Compound_794	Cc1cc(C)cc(c1)c1nc2c(o1)cccc2	0.186	0.6	0.995	0.677	0.56	0.597	0.62	0.961	0.883	0.853	0.909
Compound_795	OCCCc1cccc2c1[nH]cc2CN(C)C	0.168	0.422	0.188	0.246	0.123	0.625	0.007	0.086	0.05	0.034	0.188
Compound_796	COc1ccccc1c1c[nH]c2c1cc(cn2)c1cncc(c1)C(=O)N(C)C	0.315	0.682	0.974	0.623	0.422	0.677	0.973	0.638	0.495	0.401	0.375
Compound_797	COC(=O)C1=C(C(=O)OC)[C@H]2O[C@@H]1C(=C2c1ccc(cc1)O)c1ccc(cc1)O	0.783	0.733	0.542	0.587	0.907	0.855	0.954	0.825	0.773	0.724	0.963
Compound_798	Oc1ccc(cc1)c1cnc2c(c1)n(C)c(n2)N	0.468	0.632	0.945	0.684	0.632	0.803	0.016	0.605	0.878	0.517	0.901
Compound_799	Nc1nc2cc3[nH]c(nc3cc2c(=O)[nH]1)NCc1cccc2c1cccc2	0.551	0.603	0.964	0.503	0.628	0.673	0.975	0.498	0.452	0.004	0.348
Compound_800	CCOP(=O)(Oc1ccc(cc1)OC)OCC	0.939	0.43	0.986	0.693	0.389	0.076	0.988	0.016	0.391	0.972	0.484
Compound_801	NC(=N)Nc1ccc(cc1)CC(=O)c1ccccc1	0.436	0.658	0.273	0.428	0.39	0.992	0.969	0.876	0.462	0.368	0.544
Compound_802	NCc1ncc2c(n1)n(C1CCCCC1)c(c2)Cc1ccc(cc1)N1CCN(CC1)C	0.406	0.785	0.782	0.292	0.692	0.872	0.898	0.086	0.566	0.032	0.079
Compound_803	OC(=O)C[C@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)Cc1cccc2c1cccc2	0.205	0.559	0.226	0.342	0.302	0.848	0.676	0.459	0.432	0.175	0.198
Compound_804	CC([C@H]1SC(=NC1=O)Nc1ccccc1F)C	0.262	0.526	0.487	0.53	0.087	0.165	0.335	0.8	0.393	0.137	0.206
Compound_805	CCCCCCCCCCCCSc1n[nH]nc1C(=O)O	0.255	0.48	0.082	0.353	0.633	0.399	0.604	0.074	0.589	0.294	0.652
Compound_806	OC(=O)[C@@H](CN(=O)=O)Cc1ccccc1	0.185	0.164	0.112	0.273	0.058	0.256	0.083	0.447	0.317	0.045	0.494
Compound_807	NC(=O)c1[nH]c2c(c1S(=O)(=O)N1CCCC1)cc(cc2)Br	0.552	0.413	0.419	0.296	0.669	0.652	0.152	0.084	0.379	0.072	0.476
Compound_808	Clc1cccc(c1)N(S(=O)(=O)c1ccc2=NC(=O)C(=c2c1)Cc1[nH]c(c(c1C)C)C)C	0.55	0.749	0.69	0.544	0.749	0.709	0.999	0.122	0.323	0.726	0.361
Compound_809	O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1	0.139	0.446	0.026	0.388	0.248	0.717	0.096	0.155	0.317	0.01	0.163
Compound_810	O[C@H]([C@@H](C(=O)O)O)c1ccc(cc1)F	0.141	0.189	0.194	0.298	0.063	0.023	0.118	0.041	0.523	0.34	0.099
Compound_811	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(Oc2ccccc2)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	0.679	0.489	0.013	0.344	0.276	0.493	0.029	0.002	0.409	0.148	0.574
Compound_812	CCCCCOc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O	0.104	0.539	0.06	0.295	0.391	0.64	0.816	0.697	0.402	0.228	0.155
Compound_813	N#Cc1ccc(cc1)COc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@@H](C(=O)O)CCC(=O)O	0.214	0.386	0.053	0.283	0.755	0.666	0.471	0.749	0.399	0.053	0.271
Compound_814	N#CCc1ccc(cc1)Nc1nc(Nc2n[nH]c(c2)C2CC2)c2c(n1)cccc2	0.588	0.624	0.453	0.525	0.792	0.717	0.618	0.75	0.719	0.024	0.824
Compound_815	CNCc1ccc(cc1)c1ncnc2c1[nH]cn2	0.118	0.632	0.792	0.542	0.457	0.878	0.012	0.563	0.55	0.043	0.356
Compound_816	NCCc1ccc(cc1)c1c[nH]nc1C	0.162	0.473	0.196	0.535	0.556	0.67	0.067	0.105	0.474	0.001	0.371
Compound_817	CCN(C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2)CC	0.634	0.663	0.184	0.45	0.355	0.642	0.815	0.97	0.393	0.854	0.242
Compound_818	N[C@@H](Cc1ccccc1)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2	0.354	0.692	0.965	0.523	0.683	0.674	0.977	0.615	0.448	0.022	0.842
Compound_819	N[C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2	0.408	0.68	0.957	0.526	0.621	0.654	0.975	0.625	0.424	0.036	0.777
Compound_820	OC(=O)CC[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C	0.62	0.017	0.215	0.145	0.097	0.026	0.631	0.08	0.094	0.363	0.037
Compound_821	COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO	0.228	0.374	0.525	0.409	0.155	0.588	0.072	0.149	0.446	0.557	0.615
Compound_822	c1ccc(cc1)c1noc(c1)c1n[nH]cc1	0.388	0.513	0.996	0.71	0.667	0.659	0.163	0.379	0.798	0.427	0.753
Compound_823	COCCCN(C(=O)c1ccc(cc1)Cl)[C@H]1CCCN(C1)CCc1ccccc1	0.067	0.553	0.247	0.129	0.147	0.912	0.021	0.37	0.366	0.084	0.304
Compound_824	NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(OCC)ccc1OCC	0.57	0.629	0.519	0.591	0.575	0.477	0.057	0.02	0.394	0.038	0.315
Compound_825	NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(Cl)cc(c1)N1CCCCC1	0.401	0.701	0.715	0.65	0.437	0.811	0.393	0.643	0.518	0.012	0.204
Compound_826	NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(cc(c1OCC)Cl)N1CCCCC1	0.404	0.663	0.176	0.571	0.622	0.728	0.414	0.456	0.443	0.068	0.316
Compound_827	NCC1(CCN(CC1)c1ncnc2c1cc[nH]2)Cc1ccc(cc1)Cl	0.32	0.576	0.65	0.395	0.541	0.795	0.526	0.522	0.707	0.136	0.126
Compound_828	Clc1ccc(cc1)CC1(N)CCN(CC1)c1ncnc2c1cc[nH]2	0.307	0.556	0.25	0.33	0.5	0.789	0.526	0.748	0.771	0.437	0.145
Compound_829	ONC(=O)c1ccc(s1)C(=O)N1CCn2c(C1)ncc2c1ccccc1	0.491	0.629	0.607	0.523	0.424	0.851	0.448	0.986	0.348	0.004	0.338
Compound_830	O=C(c1ccc(s1)C(C(F)(F)F)(O)O)N1CCn2c(C1)ncc2c1ccccc1	0.412	0.579	0.339	0.709	0.532	0.835	0.874	0.928	0.397	0.007	0.271
Compound_831	COc1cc(Nc2ncnc(n2)Nc2ccc(c(c2)Cl)OC)cc(c1OC)OC	0.822	0.577	0.992	0.649	0.737	0.676	0.881	0.983	0.705	0.404	0.828
Compound_832	COc1cc(Nc2nccc(n2)Nc2c(Cl)ccc3c2OCO3)cc(c1OC)OC	0.749	0.579	0.968	0.534	0.599	0.636	0.625	0.659	0.757	0.73	0.857
Compound_833	CCCCCCCCCCCC[P+](CC(P(=O)(O)O)P(=O)(O)O)(C)C	0.642	0.312	0.034	0.318	0.877	0.418	0.994	0.046	0.935	0.792	0.577
Compound_834	O=C1CCCCOc2ccc(C[C@H](NC(=O)[C@@H](N1)C(C)C)C(=O)O)cc2	0.151	0.404	0.036	0.335	0.043	0.144	0.004	0.386	0.307	0.014	0.01
Compound_835	OC[C@H](C(C)C)Nc1nc(Nc2cc(N)cc(c2)Cl)c2c(n1)n(cn2)C(C)C	0.691	0.599	0.639	0.514	0.721	0.684	0.507	0.925	0.477	0.243	0.675
Compound_836	CCCOc1ccnc2c1c(c[nH]2)c1ccnc(n1)N	0.393	0.646	0.907	0.503	0.602	0.685	0.032	0.554	0.641	0.456	0.913
Compound_837	COc1ccnc2c1c(c[nH]2)c1ccnc(n1)N	0.418	0.663	0.992	0.532	0.567	0.684	0.021	0.43	0.784	0.697	0.882
Compound_838	COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=O)N)O[C@@H](c1ccccc1Cl)C	0.639	0.713	0.028	0.288	0.612	0.708	0.967	0.211	0.493	0.402	0.693
Compound_839	OCCCNCCS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.565	0.458	0.586	0.384	0.543	0.608	0.196	0.14	0.389	0.661	0.347
Compound_840	COc1ccccc1n1c(CSc2ncnc3c2[nH]cn3)nc2c(c1=O)c(Cl)ccc2	0.655	0.562	0.873	0.362	0.683	0.667	0.865	0.568	0.523	0.112	0.461
Compound_841	CS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1	0.529	0.653	0.657	0.332	0.683	0.659	0.988	0.883	0.41	0.17	0.368
Compound_842	Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1cccc(c1)C(F)(F)F	0.441	0.517	0.951	0.666	0.728	0.465	0.938	0.682	0.518	0.007	0.423
Compound_843	Nc1ncc2c(n1)ccc(c2)c1c(C)ccn(c1=O)c1ccc2c(c1)NCC2(C)C	0.492	0.608	0.904	0.548	0.663	0.541	0.641	0.87	0.797	0.103	0.419
Compound_844	O=CNc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1Cl	0.738	0.671	1.001	0.681	0.819	0.69	0.994	0.693	0.844	0.772	0.975
Compound_845	COc1cc2c(ccnc2cc1OC)Oc1ccc2c(c1)cccc2C(=O)NC1CC1	0.194	0.752	0.878	0.548	0.746	0.746	0.939	0.654	0.632	0.003	0.243
Compound_846	FC(c1cccc(c1)c1nnc2n1nc(cc2)NC1CCCCC1)(F)F	0.39	0.573	0.467	0.682	0.561	0.838	0.947	0.827	0.49	0.05	0.193
Compound_847	CC(NS(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(ccc2)Nc1ccccn1)(C)C	0.528	0.419	0.326	0.42	0.601	0.616	0.584	0.524	0.334	0.819	0.279
Compound_848	O=C(Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2)NC(=O)Cc1ccc(cc1)F	0.478	0.533	0.994	0.649	0.733	0.727	0.973	0.805	0.543	0.139	0.663
Compound_849	Cc1nnc(o1)c1ccc(c(c1)c1ccc(cc1)C(=O)NCC1CC1)C	0.088	0.613	0.45	0.563	0.413	0.623	0.985	0.711	0.493	0.023	0.346
Compound_850	O=Cc1scc(n1)c1ccc2c(c1)nccc2Nc1cc(O)ccc1C	0.53	0.75	0.982	0.749	0.676	0.757	0.921	0.971	0.652	0.486	0.778
Compound_851	N#C[C@@H](c1nc2c(s1)cccc2)c1ccnc(n1)NCCc1cccnc1	0.54	0.545	0.99	0.437	0.583	0.678	0.852	0.331	0.511	0.142	0.43
Compound_852	Fc1ccccc1c1nccc(c1)c1cc2c([nH]1)CCNC2=O	0.366	0.57	0.708	0.352	0.268	0.678	0.36	0.232	0.54	0.013	0.259
Compound_853	Brc1cccc(c1)c1cc(NCc2ccncc2)[n+]2c(n1)cc[nH]2	0.541	0.591	0.758	0.673	0.641	0.584	0.012	0.055	0.44	0.025	0.272
Compound_854	Clc1c[nH]c2c1c(ncn2)N1CCc2c(C1)nc[nH]2	0.489	0.571	0.849	0.398	0.494	0.703	0.016	0.832	0.562	0.275	0.066
Compound_855	Cc1n[nH]c(n1)c1ccccc1Nc1ncnc2c1cc[nH]2	0.677	0.799	0.962	0.594	0.586	0.692	0.491	0.885	0.941	0.034	0.553
Compound_856	Oc1ccc(cc1)Cc1nnc2n1nc(cc2)c1ccccc1	0.254	0.785	0.605	0.697	0.808	0.921	0.145	0.985	0.832	0.165	0.663
Compound_857	CC[C@@H](Nc1nc(NCc2ccc(cc2)c2ccccn2)c2c(n1)n(cn2)C(C)C)CO	0.544	0.599	0.442	0.674	0.703	0.674	0.935	0.655	0.366	0.759	0.736
Compound_858	O=C1NCCc2c1cc([nH]2)c1ccnc(c1)c1cnc2c(c1)cccc2	0.318	0.615	0.966	0.454	0.625	0.647	0.877	0.606	0.623	0.01	0.365
Compound_859	O=C(c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl)NC1CCNCC1	0.505	0.665	0.216	0.447	0.639	0.664	0.053	0.136	0.396	0.008	0.213
Compound_860	Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F	0.745	0.63	0.991	0.817	0.726	0.641	0.599	0.921	0.561	0.864	0.756
Compound_861	Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1ccccc1	0.744	0.63	0.991	0.789	0.703	0.642	0.268	0.872	0.734	0.864	0.756
Compound_862	Clc1cncc(n1)Nc1ccc(cc1)S(=O)(=O)N	0.185	0.26	0.006	0.174	0.291	0.28	0.004	0.015	0.163	0.065	0.11
Compound_863	CC(Nc1nc2c(s1)cc(cc2)c1ocnc1c1ccccc1F)C	0.341	0.653	0.923	0.663	0.611	0.662	0.997	0.59	0.479	0.631	0.368
Compound_864	O=C(c1n[nH]cc1NC(=O)c1c(F)cccc1F)N[C@H]1CCCNC1	0.401	0.655	0.216	0.468	0.607	0.63	0.079	0.136	0.447	0.004	0.184
Compound_865	CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(cc1)F	0.686	0.561	0.858	0.735	0.58	0.588	0.036	0.477	0.73	0.43	0.635
Compound_866	CNC(=O)c1nccc(c1)Oc1ccc2c(c1)[nH]c(n2)Nc1ccc(c(c1)C(F)(F)F)Cl	0.505	0.497	0.859	0.396	0.659	0.686	0.942	0.735	0.488	0.916	0.923
Compound_867	C[C@@H](Cc1ccccc1)/N=C/C(Cl)(Cl)Cl	0.185	0.274	0.287	0.665	0.13	0.774	0.209	0.92	0.077	0.641	0.476
Compound_868	CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cc1)F)C	0.312	0.434	0.265	0.379	0.196	0.944	0.084	0.413	0.471	0.01	0.103
Compound_869	S=C1S/C(=C\c2cccc(c2O)N(=O)=O)/C(=O)N1Cc1ccccc1	0.63	0.626	0.342	0.625	0.672	0.86	0.649	0.976	0.426	0.994	0.464
Compound_870	Nc1cccc(c1C)Cn1ccc(cc1=O)OCCc1cccs1	0.617	0.585	0.853	0.556	0.5	0.876	0.489	0.868	0.619	0.002	0.285
Compound_871	Oc1ccc(cc1)c1csc(n1)N	0.639	0.718	0.947	0.85	0.205	0.907	0.882	0.972	0.625	0.323	0.621
Compound_872	COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)OC)C)C	0.724	0.518	0.716	0.597	0.611	0.646	0.982	0.192	0.229	0.912	0.815
Compound_873	CCOC(=O)/C=C\1/S[C@@H](C(=O)N1C)N1CCCCC1	0.211	0.616	0.224	0.319	0.56	0.257	0.101	0.654	0.279	0.09	0.272
Compound_874	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Cl)c(nc1=O)N	0.792	0.22	0.004	0.412	0.209	0.069	0.062	0.117	0.066	0.003	0.848
Compound_875	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cc(I)c(nc1=O)N	0.957	0.196	0.021	0.474	0.302	0.285	0.015	0.519	0.16	0.002	0.764
Compound_876	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1ccc(=O)[nH]c1=O	0.934	0.201	0.016	0.38	0.456	0.243	0.157	0.082	0.188	0.013	0.924
Compound_877	OC[C@@H]1[C@@H](O)[C@H](O)[C@H](c2n1nnn2)O	0.353	0.506	0.574	0.409	0.029	0.337	0.003	0.058	0.163	0.017	0.521
Compound_878	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(nc1=O)N	0.828	0.17	0.004	0.412	0.182	0.054	0.015	0.117	0.078	0.003	0.78
Compound_879	O=C(N[C@H](C(=O)N)Cc1ccc(cc1)NC(=N)N)CSc1ccc(cc1)Cl	0.186	0.408	0.021	0.314	0.74	0.902	0.287	0.195	0.176	0.851	0.596
Compound_880	CCN=O	0.65	0.107	0.4	0.528	0.023	0.052	0.215	0.505	0.804	0.96	0.777
Compound_881	O/N=C/Nc1nccc(n1)c1sc(nc1C)C	0.406	0.682	0.893	0.509	0.175	0.735	0.003	0.934	0.633	0.024	0.449
Compound_882	O=c1[nH]cnc2c1c1CCCCc1s2	0.485	0.564	0.722	0.468	0.246	0.342	0.661	0.461	0.705	0.48	0.105
Compound_883	Nc1nc2NCC(=Nc2c(=O)[nH]1)CO	0.17	0.528	0.14	0.401	0.165	0.686	0.0	0.138	0.185	0.002	0.345
Compound_884	CSc1[nH]nc(n1)c1ccc(cc1)Cl	0.412	0.52	0.966	0.645	0.413	0.733	0.914	0.339	0.735	0.114	0.322
Compound_885	O=C1NC(=O)c2c(/C/1=C/Nc1ccc(cc1)CN1CCCC1)cc(cc2)Br	0.449	0.59	0.387	0.125	0.592	0.64	0.06	0.034	0.484	0.499	0.448
Compound_886	CNc1nc(N)[nH]c(=O)c1N(=O)=O	0.191	0.363	0.285	0.363	0.195	0.058	0.002	0.845	0.578	0.026	0.588
Compound_887	O=c1[nH]c2cc(N(=O)=O)c(cc2nc1O)N(=O)=O	0.582	0.502	0.578	0.446	0.625	0.397	0.619	0.922	0.592	0.832	0.5
Compound_888	ON=C1/C(=C\2/C(=O)Nc3c2ccc(c3)Br)/Nc2c1cccc2	0.58	0.718	0.98	0.557	0.313	0.653	0.995	0.831	0.439	0.864	0.854
Compound_889	Oc1ccc(cc1)/N=C/1\C(=O)Nc2c1cccc2	0.478	0.687	0.949	0.58	0.763	0.732	0.772	0.276	0.789	0.932	0.837
Compound_890	Cc1nc2c(O)cccc2c(=O)[nH]1	0.2	0.72	0.831	0.532	0.517	0.267	0.083	0.939	0.72	0.134	0.17
Compound_891	Nc1nc(O)c(c(=O)[nH]1)N	0.066	0.326	0.294	0.42	0.342	0.024	0.007	0.082	0.348	0.004	0.528
Compound_892	Oc1cccnc1c1nc2c([nH]1)ccc(c2)C(=N)N	0.346	0.701	0.696	0.579	0.412	0.604	0.043	0.196	0.463	0.148	0.618
Compound_893	OC[C@H]([C@@H]([C@H](C=O)O)O)O	0.287	0.076	0.046	0.358	0.061	0.494	0.011	0.012	0.088	0.065	0.103
Compound_894	O=N(=O)O[C@H]([C@H](ON(=O)=O)CON(=O)=O)CON(=O)=O	0.705	0.258	0.117	0.393	0.049	0.117	0.22	0.891	0.546	0.965	0.285
Compound_895	Clc1ccc(cc1)C12C[C@@H]3C[C@H](C1)CC(C2)(C3)C(=O)NCc1ccncc1	0.063	0.534	0.256	0.367	0.377	0.64	0.107	0.241	0.402	0.265	0.666
Compound_896	O=c1[nH]c(=O)c2c1c1c3c4c2c2ccccc2n4[C@@H]2O[C@H](n3c3c1cccc3)CC2	0.629	0.633	0.776	0.518	0.772	0.831	1.0	0.677	0.331	0.069	0.594
Compound_897	Nc1nc2N=CCc2c(=O)[nH]1	0.134	0.689	0.267	0.504	0.019	0.019	0.001	0.086	0.511	0.006	0.44
Compound_898	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ccnc2N	0.556	0.73	0.101	0.457	0.122	0.212	0.007	0.644	0.15	0.097	0.935
Compound_899	Nc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C	0.221	0.235	0.079	0.305	0.18	0.713	0.0	0.008	0.597	0.0	0.178
Compound_900	O[S@@](=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC[S@@](=O)O	0.455	0.39	0.107	0.202	0.666	0.546	0.044	0.01	0.271	0.14	0.433
Compound_901	Fc1ccc(cc1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)[S@@](=O)C	0.617	0.514	0.765	0.619	0.644	0.737	0.994	0.146	0.279	0.167	0.293
Compound_902	O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1ccc2c(c1)c(N)ncc2	0.519	0.442	0.466	0.429	0.606	0.652	0.946	0.714	0.361	0.011	0.093
Compound_903	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1ncnc2N	0.524	0.731	0.139	0.378	0.328	0.651	0.018	0.234	0.429	0.018	0.852
Compound_904	NC1=NCCS1	0.086	0.432	0.346	0.441	0.029	0.04	0.002	0.059	0.364	0.127	0.222
Compound_905	S=C(Nc1ccc(cc1)Br)OCCN1C(=O)c2c(C1=O)cccc2	0.665	0.607	0.139	0.419	0.398	0.653	0.936	0.541	0.474	0.842	0.334
Compound_906	CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C	0.281	0.435	0.179	0.36	0.1	0.731	0.016	0.693	0.21	0.639	0.381
Compound_907	N#Cc1ccc(cc1)NC(=S)/N=C(\Cc1c(Cl)cccc1Cl)/N	0.453	0.585	0.631	0.56	0.873	0.828	0.98	0.746	0.69	0.837	0.581
Compound_908	N#C/C=C/c1cccc(c1)Oc1c(CC)c(C)[nH]c(=O)c1I	0.554	0.627	0.23	0.624	0.835	0.48	0.067	0.208	0.392	0.227	0.787
Compound_909	CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C	0.35	0.759	0.557	0.384	0.234	0.714	0.975	0.356	0.382	0.884	0.378
Compound_910	Clc1ccc2c(c1)c(OC1CCCCC1)c(c(=O)[nH]2)C(C)C	0.632	0.643	0.653	0.452	0.886	0.961	0.536	0.641	0.573	0.901	0.522
Compound_911	O=C(c1cccnc1NCc1ccncc1)Nc1ccc2c(c1)NCC2(C)C	0.519	0.676	0.892	0.647	0.236	0.652	0.588	0.375	0.588	0.009	0.27
Compound_912	Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2c1ccc(c2)Oc1ccnc(c1)c1ncc([nH]1)C(F)(F)F	0.481	0.505	0.919	0.426	0.733	0.665	0.974	0.68	0.632	0.59	0.973
Compound_913	Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F	0.617	0.608	0.998	0.493	0.829	0.672	0.99	0.62	0.422	0.032	0.608
Compound_914	NN[C@@H](COc1ccccc1)C	0.097	0.31	0.335	0.544	0.139	0.631	0.006	0.091	0.583	0.028	0.101
Compound_915	NN[C@H](CCc1ccc2c(c1)OCO2)C	0.201	0.487	0.926	0.573	0.131	0.816	0.009	0.848	0.058	0.305	0.331
Compound_916	CCCCCC[C@H](NN)C	0.191	0.03	0.222	0.596	0.107	0.523	0.002	0.985	0.849	0.866	0.537
Compound_917	NC(Nc1cc(ccc1NC(=O)C)C(=O)O)N	0.142	0.319	0.103	0.229	0.159	0.26	0.007	0.04	0.546	0.029	0.095
Compound_918	NC(N(CC(=O)O)C)N	0.017	0.066	0.002	0.128	0.047	-0.001	0.0	0.095	0.099	0.0	0.042
Compound_919	NCCCCCCCNC(N)N	0.078	0.067	0.016	0.399	0.048	0.088	0.0	0.015	0.477	0.074	0.049
Compound_920	NCc1ccc(cc1)N[C@@H](N[C@@H](c1ccccc1)C)NCC(O)O	0.469	0.507	0.412	0.366	0.62	0.865	0.066	0.117	0.243	0.003	0.058
Compound_921	COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F	0.043	0.661	0.534	0.151	0.483	0.534	0.339	0.043	0.95	0.013	0.244
Compound_922	N[C@H](C(=O)O)CN	0.01	0.139	0.009	0.125	0.053	0.003	0.0	0.004	0.042	0.0	0.072
Compound_923	OC(=O)COCCN1CCN(CC1)[C@@H](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_924	OC(=O)CCCCC[C@H]([C@@H](N)C)N	0.046	0.043	0.054	0.095	0.022	0.009	0.0	0.005	0.025	0.026	0.052
Compound_925	COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC	0.165	0.788	0.383	0.124	0.035	0.564	0.004	0.004	0.463	0.03	0.459
Compound_926	COCCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OC/C=C/c1ccccc1)C	0.913	0.828	0.964	0.517	0.872	0.798	0.955	0.929	0.854	0.173	0.804
Compound_927	COc1ccccc1N1CCN(CC1)C[C@H](COc1cccc2c1cccc2)O	0.039	0.715	0.73	0.112	0.526	0.097	0.006	0.059	0.434	0.025	0.426
Compound_928	COCCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.952	0.692	0.926	0.323	0.647	0.484	0.052	0.287	0.85	0.061	0.775
Compound_929	O[C@@H](CN1CCOCC1)COc1cc(C)ccc1C	0.009	0.43	0.093	0.147	0.042	0.022	0.006	0.019	0.296	0.022	0.041
Compound_930	COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)O	0.905	0.709	0.964	0.755	0.942	0.975	0.98	0.87	0.802	0.942	0.993
Compound_931	Cc1cnc(nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C)Nc1ccc(cc1)OCCN1CCCC1	0.406	0.594	0.013	0.271	0.425	0.687	0.196	0.618	0.231	0.691	0.553
Compound_932	COc1cc(Nc2nccc(n2)N(c2ccc3c(c2)[nH]nc3C)C)cc(c1OC)OC	0.755	0.618	1.0	0.547	0.778	0.679	0.992	0.781	0.708	0.531	0.869
Compound_933	C#CCN[C@H]1CCc2c1cccc2	0.138	0.3	0.114	0.32	0.17	0.098	0.002	0.02	0.522	0.187	0.308
Compound_934	CCOC(=O)c1c(CSc2ccccc2)n(c2c1c(CN(C)C)c(O)c(c2)Br)C	0.663	0.648	0.765	0.397	0.691	0.653	0.902	0.235	0.359	0.215	0.648
Compound_935	CCOc1ccc(cc1)c1c(C#N)c(N)nc2c1c(N)c(s2)C(=O)N	0.61	0.665	0.95	0.69	0.542	0.768	0.855	0.796	0.433	0.036	0.847
Compound_936	CC(n1nc(c2c1ncnc2N)c1ccc2c(c1)cccn2)C	0.312	0.674	0.979	0.709	0.669	0.669	0.978	0.893	0.956	0.054	0.273
Compound_937	Nc1ncnc2c1c(nn2C1CCCC1)c1cnc2c(c1)cc[nH]2	0.402	0.645	0.913	0.573	0.632	0.683	0.913	0.322	0.83	0.019	0.217
Compound_938	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1	0.566	0.675	0.575	0.334	0.545	0.557	0.381	0.218	0.582	0.226	0.665
Compound_939	O=C(c1ccc(c(c1)Nc1cncc(c1)C(=O)N)C)Nc1cccc(c1)C(F)(F)F	0.527	0.54	0.478	0.535	0.353	0.362	0.852	0.091	0.435	0.02	0.737
Compound_940	Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCCN1CCOCC1)C(=O)NC1CC1	0.056	0.426	0.905	0.463	0.421	0.657	0.936	0.521	0.466	0.225	0.543
Compound_941	Nc1ncccc1OCc1cccc2c1cccc2	0.44	0.748	0.96	0.609	0.212	0.317	0.454	0.941	0.53	0.948	0.853
Compound_942	Nc1ccc(cn1)NC(=O)c1cc(ccc1C)C(=O)NCCC1CCCC1	0.407	0.572	0.682	0.506	0.051	0.764	0.118	0.201	0.511	0.008	0.063
Compound_943	Fc1ccc(cc1)n1cccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1ccnc2c1cc[nH]2	0.659	0.667	0.968	0.683	0.722	0.719	0.933	0.827	0.659	0.034	0.663
Compound_944	O=C(Nc1ccc(c(c1)F)Oc1ccnc(c1)N)NC(=O)Cc1ccc(cc1)F	0.428	0.473	0.984	0.615	0.869	0.796	0.978	0.441	0.478	0.026	0.359
Compound_945	O=C(c1cccnc1NCc1ccncc1)Nc1ccc(cc1)Oc1ccccc1	0.465	0.576	0.894	0.689	0.429	0.734	0.44	0.042	0.511	0.018	0.446
Compound_946	Nc1nc(OCC2CCCCC2)c2c(c1)[nH]cn2	0.586	0.692	0.247	0.379	0.277	0.509	0.02	0.039	0.421	0.964	0.73
Compound_947	NC(=O)CCc1cccc(c1)n1nc(c2c1cc(nc2)N[C@H](c1ccccc1)C)C	0.464	0.646	0.121	0.419	0.439	0.702	0.97	0.353	0.397	0.001	0.197
Compound_948	O=C(c1ccco1)Nc1cccc(c1)c1n[nH]c2c1cc(cc2)c1n[nH]cn1	0.299	0.765	0.997	0.589	0.679	0.659	0.81	0.948	0.429	0.498	0.651
Compound_949	O=C(c1c(Cl)ccc2c1onc2Nc1cccc(c1)C(F)(F)F)Nc1cncnc1	0.615	0.636	0.993	0.741	0.72	0.717	0.963	0.988	0.666	0.56	0.661
Compound_950	Cc1noc(c1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl	0.586	0.768	0.928	0.523	0.943	0.818	0.998	0.312	0.868	0.27	0.754
Compound_951	NS(=O)(=O)c1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.704	0.292	0.05	0.193	0.525	0.62	0.093	0.013	0.319	0.075	0.313
Compound_952	Oc1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.785	0.594	0.968	0.466	0.647	0.526	0.355	0.296	0.58	0.958	0.847
Compound_953	C1CCC(CC1)COc1nc(Nc2ccccc2)nc2c1nc[nH]2	0.792	0.602	0.726	0.41	0.508	0.473	0.09	0.276	0.496	0.996	0.851
Compound_954	O=C1N=c2c(=C1/N=N/c1ccc(cc1)S(=O)(=O)N)cc(cc2)Br	0.252	0.559	0.016	0.245	0.444	0.543	0.139	0.036	0.176	0.133	0.459
Compound_955	c1nc(NC2CC2)nc(c1)c1cnn2c1cccn2	0.126	0.614	0.948	0.558	0.548	0.634	0.022	0.35	0.687	0.082	0.462
Compound_956	Nc1nccc(n1)c1c2c(=O)cc[nH]c2n2c1ccnc2N	0.467	0.724	0.856	0.533	0.491	0.591	0.041	0.341	0.719	0.035	0.704
Compound_957	CN(C(=O)c1[nH]cc(c1)c1n[nH]cc1c1ccccc1)C	0.273	0.512	0.787	0.615	0.547	0.67	0.427	0.278	0.632	0.092	0.399
Compound_958	Clc1cccc(c1)c1c[nH]nc1c1c[nH]c(c1)C(=O)NCc1ccccc1	0.42	0.564	0.795	0.521	0.656	0.672	0.994	0.061	0.511	0.026	0.607
Compound_959	OC[C@H](c1ccc(c(c1)Cl)F)NC(=O)c1[nH]cc(c1)c1[nH]ncc1c1cccc(c1)Cl	0.452	0.613	0.96	0.511	0.689	0.667	0.994	0.282	0.443	0.058	0.579
Compound_960	CN(c1ccc(cc1)c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1)C	0.367	0.515	0.898	0.64	0.481	0.677	0.643	0.863	0.369	0.01	0.25
Compound_961	Nc1ncnc2c1c(nn2C)c1ccc2c(c1)cccc2	0.311	0.749	0.959	0.681	0.546	0.802	0.774	0.941	1.001	0.089	0.255
Compound_962	O=C(Nc1ncc(s1)CCNc1ncnc2c1scc2)Nc1cccc(c1)C(F)(F)F	0.605	0.555	0.957	0.541	0.485	0.701	0.825	0.513	0.589	0.018	0.311
Compound_963	NS(=O)(=O)c1ccc2c(c1)CNCC2	0.017	0.228	0.001	0.135	0.078	0.356	0.0	0.001	0.164	0.0	0.082
Compound_964	O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1	0.069	0.497	0.327	0.165	0.336	0.933	0.537	0.033	0.348	0.371	0.159
Compound_965	CCOc1cc(N)c(cc1C(=O)NC[C@@H]1OCCN(C1)Cc1ccc(cc1)F)Cl	0.27	0.674	0.757	0.178	0.292	0.499	0.358	0.079	0.401	0.017	0.453
Compound_966	CN1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O	0.611	0.848	0.11	0.456	0.88	0.796	0.783	0.974	0.245	0.252	0.087
Compound_967	CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@@H]1C)c(n3)S)C	0.46	0.594	0.456	0.287	0.559	0.672	0.968	0.663	0.784	0.936	0.514
Compound_968	O=C(c1ccc2c(c1)cc[nH]2)N1CCN(CC1)C1c2ccccc2c2c1cccc2	0.148	0.639	0.665	0.299	0.535	0.649	0.993	0.85	0.381	0.227	0.257
Compound_969	Cn1c(nc(c1c1ccnc(n1)N[C@H](c1ccccc1)C)c1cccc(c1)C(F)(F)F)C1CCNCC1	0.461	0.606	0.135	0.578	0.749	0.812	0.992	0.739	0.361	0.007	0.47
Compound_970	OC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)OC(=O)C(C)(C)C	0.243	0.437	0.137	0.304	0.399	0.542	0.036	0.159	0.231	0.609	0.245
Compound_971	OC(=O)CN([C@H](C(=O)O)COCc1ccccc1)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.026	0.189	0.01	0.039	0.13	0.021	0.005	0.128	0.759	0.189	0.246
Compound_972	CN1CCN(CC1)CCCCN1C(=O)CN(C1=O)/N=C/c1ccc(o1)c1ccc(cc1)Cl	0.203	0.546	0.537	0.383	0.234	0.635	0.178	0.24	0.231	0.003	0.234
Compound_973	OC(=O)c1ccccc1NC1CCCCC1	0.131	0.391	0.157	0.154	0.312	0.273	0.062	0.022	0.566	0.053	0.237
Compound_974	O=C(c1cccnc1Nc1cccc(c1)C(F)(F)F)OCCN1CCOCC1	0.159	0.635	0.276	0.174	0.258	0.534	0.997	0.87	0.269	0.244	0.594
Compound_975	CN1CCN(CC1)/C=C\1/N=C2N(C1=O)c1ccc(cc1C(=NC2)c1ccccc1Cl)N(=O)=O	0.62	0.603	0.564	0.519	0.384	0.702	0.535	0.594	0.61	0.025	0.288
Compound_976	COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F	0.338	0.713	0.692	0.389	0.093	0.591	0.241	0.923	0.394	0.344	0.222
Compound_977	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc5OCCOc5cc4c(c3Cn1c2=O)CN1CCN(CC1)C	0.892	0.777	0.193	0.521	0.669	0.711	0.196	0.426	0.405	0.071	0.798
Compound_978	ONC(=O)/C=C/c1ccc(cc1)CNCCc1c(C)[nH]c2c1cccc2	0.449	0.629	0.931	0.437	0.844	0.771	0.983	0.266	0.401	0.015	0.529
Compound_979	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)CCCc1ccccc1	0.081	0.537	0.038	0.083	0.433	0.445	0.939	0.279	0.789	0.632	0.106
Compound_980	N[C@@H]1CCC=NC1	0.079	0.222	0.308	0.375	0.036	0.103	0.0	0.008	0.192	0.384	0.048
Compound_981	Cc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C	0.388	0.6	0.947	0.521	0.327	0.845	0.54	0.977	0.87	0.051	0.283
Compound_982	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCC1(OCCO1)c1ccccc1	0.059	0.6	0.056	0.075	0.349	0.957	0.025	0.257	0.328	0.006	0.23
Compound_983	CCCN1CCC(CC1)c1cccc(c1)S(=O)(=O)C	0.287	0.441	0.046	0.069	0.036	0.426	0.0	0.012	0.363	0.067	0.061
Compound_984	C#CCN(CCCOc1ccc(cc1Cl)Cl)C	0.062	0.294	0.576	0.624	0.093	0.898	0.022	0.964	0.592	0.132	0.667
Compound_985	COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F	0.237	0.613	0.042	0.374	0.695	0.834	0.971	0.072	0.464	0.004	0.51
Compound_986	CCOc1ccc(cc1)C[C@H](N(CC(=O)O)CC(=O)O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.032	0.232	0.048	0.258	0.23	0.413	0.017	0.13	0.511	0.161	0.176
Compound_987	C=CC(=O)Nc1cc2c(ncnc2cc1C#CC(N1CCN(CC1)C)(C)C)Nc1ccc(c(c1)Cl)F	0.716	0.754	0.982	0.374	0.729	0.794	0.987	0.902	0.559	0.975	0.505
Compound_988	CCN1CCN(CC1)Cc1ccc(cc1)c1cc2c([nH]1)ncnc2N[C@@H](c1ccccc1)C	0.415	0.612	0.598	0.369	0.625	0.829	0.991	0.881	0.505	0.525	0.292
Compound_989	SC[C@@H](C(=O)OCC)NCCN[C@H](C(=O)OCC)CS	0.027	0.113	0.011	0.292	0.284	0.042	0.001	0.004	0.247	0.33	0.339
Compound_990	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1cccc(c1)Nc1nccc(n1)c1cccnc1	0.356	0.588	0.981	0.479	0.434	0.638	0.775	0.733	0.588	0.468	0.401
Compound_991	C=CCc1cccc(c1O)/C=N/NC(=O)CN1CCN(CC1)Cc1ccccc1	0.429	0.52	0.343	0.293	0.16	0.737	0.004	0.943	0.384	0.007	0.097
Compound_992	C[C@@H]([C@H]1N[C@H](C(=O)N1CC(=O)O)CN)N	0.017	0.304	0.007	0.124	0.121	0.014	0.0	0.013	0.009	0.0	0.222
Compound_993	NCCN1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C	0.186	0.513	0.737	0.432	0.814	0.693	0.848	0.486	0.521	0.057	0.168
Compound_994	SCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O	0.011	0.033	0.007	0.057	0.365	0.1	0.009	0.382	0.341	0.054	0.385
Compound_995	N#Cc1nc(NC2CCCCC2)c2c(n1)n(CCN1CCN(CC1)C)cn2	0.356	0.5	0.049	0.263	0.445	0.615	0.048	0.512	0.52	0.143	0.33
Compound_996	Clc1ccc2c(c1)[C@@H](C[C@H]2c1ccccc1)N1CCN(C(C1)(C)C)C	0.17	0.668	0.125	0.184	0.312	0.435	0.001	0.52	0.53	0.102	0.267
Compound_997	CN([C@H]1CCN(C1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cncnc1)C)C	0.461	0.665	0.993	0.426	0.522	0.595	0.993	0.301	0.48	0.426	0.293
Compound_998	O=C(N1CCC(C1)(F)F)[C@H]1NC[C@H](C1)N1CCN(CC1)c1ncccn1	0.063	0.44	0.342	0.269	0.121	0.316	0.055	0.253	0.224	0.014	0.065
Compound_999	N1CCN(CC1)CCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1	0.149	0.543	0.476	0.512	0.411	0.642	0.837	0.569	0.601	0.08	0.141
Compound_1000	N1CCN(CC1)CCNc1ccnc2c1c(c1ccccc1)c(o2)c1ccccc1	0.061	0.57	0.594	0.456	0.39	0.609	0.913	0.381	0.474	0.018	0.278