Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	Cc1cc(OP(=O)(O)O)c2c(c1OP(=O)(O)O)cccc2	0.569	0.674	0.826	0.438	0.488	0.458	0.621	0.046	0.832	0.962	0.776
Compound_2	CNCC/C=C/c1cccnc1	0.055	0.2	0.032	0.382	0.007	0.079	0.0	0.169	0.538	0.002	0.012
Compound_3	COc1cc(C=Cc2ccc(c(c2)OP(=O)(O)O)OC)cc(c1OC)OC	0.564	0.607	0.412	0.419	0.753	0.239	0.98	0.005	0.885	0.751	0.695
Compound_4	CC[C@@H](c1ccccc1)NC(=O)c1c(O)c(nc2c1cccc2)c1ccccc1	0.369	0.686	0.189	0.731	0.754	0.727	0.625	0.966	0.43	0.093	0.309
Compound_5	CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)cccc2OCC(=O)O	0.392	0.63	0.275	0.421	0.508	0.561	0.918	0.066	0.055	0.076	0.743
Compound_6	ONC(=O)CCCCCCC(=O)Nc1ccccc1	0.691	0.748	0.973	0.586	0.22	0.797	0.537	0.921	0.95	0.326	0.918
Compound_7	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)O	0.034	0.101	0.721	0.448	0.068	0.071	0.0	0.75	0.306	0.06	0.328
Compound_8	Fc1ccc(cc1)c1cc(OCCCCCN2CCCCC2)nc(n1)C	0.41	0.545	0.334	0.466	0.571	0.775	0.007	0.266	0.376	0.273	0.119
Compound_9	ClCCN(S(=O)(=O)C)N(S(=O)(=O)C)C(=O)NC	0.205	0.22	0.073	0.449	0.115	0.253	0.001	0.996	0.422	0.939	0.453
Compound_10	COc1ccc(cc1)c1sc2c(c1Oc1ccc(cc1)OCCN1CCCCC1)ccc(c2)O	0.746	0.492	0.595	0.718	0.836	0.697	0.624	0.784	0.371	0.535	0.68
Compound_11	OC(=O)CCCC[C@H]1SSCC1	0.651	0.365	0.066	0.162	0.257	0.098	0.983	0.074	0.105	0.084	0.415
Compound_12	O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1	0.111	0.277	0.049	0.085	0.267	0.098	0.012	0.808	0.389	0.337	0.076
Compound_13	CCCC(=O)OCOC(=O)C(C)(C)C	0.785	0.0	0.098	0.532	0.063	0.025	0.963	0.959	0.212	0.804	0.874
Compound_14	CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(c(c2C)CC(=O)O)C	0.345	0.673	0.092	0.331	0.056	0.237	0.924	0.416	0.487	0.153	0.39
Compound_15	CNC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)Nc1nnc(s1)S	0.244	0.452	0.232	0.309	0.483	0.613	0.599	0.664	0.415	0.186	0.453
Compound_16	CCCNC(=N)NCCC[C@@H](C(=O)O)N	0.008	0.077	0.021	0.092	0.034	0.113	0.0	0.017	0.137	0.002	0.026
Compound_17	O=C([C@@](C(F)(F)F)(O)C)Nc1cccc2c1C(=O)c1sccc1CS2(=O)=O	0.558	0.479	0.538	0.507	0.533	0.586	0.908	0.266	0.389	0.489	0.528
Compound_18	CCN(CCNC(=O)c1ccc(c(c1)Cl)N)CC	0.077	0.461	0.077	0.071	0.055	0.477	0.007	0.011	0.368	0.469	0.115
Compound_19	C=CCN(CCCCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C	0.493	0.672	0.735	0.462	0.525	0.664	0.208	0.749	0.29	0.846	0.708
Compound_20	COc1ccc(c(c1)Cl)OCCCCCCn1cncc1	0.755	0.774	0.513	0.716	0.629	0.74	0.327	0.754	0.489	0.487	0.683
Compound_21	CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)NC(=O)[C@](C(F)(F)F)(O)C)C	0.453	0.544	0.464	0.625	0.72	0.643	0.939	0.44	0.334	0.985	0.552
Compound_22	CCN(S(=O)(=O)c1ccc(c(c1)C)NC(=O)[C@](C(F)(F)F)(O)C)c1ccccc1	0.423	0.45	0.379	0.514	0.229	0.444	0.966	0.232	0.288	0.777	0.463
Compound_23	OC(=O)[C@H](Oc1c(C)cc(cc1C)c1c2ccccc2c(c2c1c(C)c(s2)C)Br)Cc1ccccc1	0.389	0.608	0.867	0.502	0.693	0.66	0.949	0.837	0.475	0.719	0.575
Compound_24	Clc1cccc(c1)[C@H](CNCCNc1cccc(c1)c1cccc(c1)C(=O)O)O	0.042	0.561	0.463	0.233	0.799	0.64	0.134	0.131	0.104	0.138	0.413
Compound_25	COc1ccc(cc1NC(=O)N)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F	0.282	0.31	0.68	0.412	0.526	0.531	0.136	0.115	0.375	0.16	0.455
Compound_26	CCN(C1CCCCC1)CC=Cc1ccc(c(c1)Cl)C1CCCCC1	0.347	0.343	0.075	0.302	0.513	0.84	0.637	0.26	0.799	0.865	0.367
Compound_27	Clc1cnn(c1)CCCCN1CCN(CC1)c1ncccn1	0.082	0.601	0.036	0.123	0.279	0.465	0.065	0.286	0.297	0.029	0.12
Compound_28	C#CCO[C@H]1CN2CCC1CC2	0.266	0.38	0.055	0.173	0.023	0.223	0.006	0.376	0.329	0.959	0.254
Compound_29	COc1cc(ccc1OCCCN1CCC(CC1)c1noc2c1ccc(c2)F)C(=O)C	0.261	0.686	0.69	0.184	0.742	0.851	0.685	0.889	0.474	0.082	0.765
Compound_30	CCOC/C=C/c1ccc(cc1)c1[nH]c(c(n1)c1ccc(cc1)NC(C)C)c1ccc(cc1)NC(C)C	0.511	0.707	0.957	0.617	0.834	0.838	0.998	0.653	0.2	0.421	0.862
Compound_31	CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1	0.952	0.885	0.926	0.82	0.597	0.658	0.633	0.977	0.495	0.193	0.122
Compound_32	OCC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C	0.131	0.667	0.044	0.136	0.913	0.827	0.009	0.565	0.176	0.043	0.705
Compound_33	O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CC[C@H](C(=O)O)N	0.255	0.403	0.501	0.257	0.306	0.608	0.364	0.237	0.211	0.109	0.249
Compound_34	O=c1oc2cc(ccc2c2c1CCCCC2)OS(=O)(=O)N	0.316	0.657	0.858	0.481	0.362	0.749	0.599	0.018	0.175	0.141	0.566
Compound_35	CC(C[C@@H](C(=O)O)N[C@H](C(=O)O)Cc1cncn1Cc1cc(Cl)cc(c1)Cl)C	0.477	0.575	0.817	0.421	0.331	0.576	0.299	0.239	0.289	0.791	0.203
Compound_36	OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F	0.541	0.651	0.779	0.656	0.781	0.773	0.995	0.733	0.285	0.016	0.788
Compound_37	N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(=O)(=O)N	0.551	0.453	0.805	0.529	0.469	0.54	0.383	0.062	0.349	0.001	0.618
Compound_38	COC(=O)COc1cccc2c1c(C(=O)C(=O)N)c(n2Cc1ccccc1)CC	0.431	0.765	0.867	0.409	0.5	0.588	0.958	0.435	0.364	0.042	0.826
Compound_39	FC(CN(S(=O)(=O)c1ccccc1)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F	0.513	0.465	0.29	0.59	0.781	0.744	0.967	0.181	0.26	0.153	0.559
Compound_40	OC(=O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2c1cccc2	0.711	0.644	0.656	0.403	0.397	0.584	0.585	0.656	0.252	0.402	0.309
Compound_41	ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCO)/c1ccccc1	0.341	0.521	0.25	0.69	0.994	0.991	0.219	0.454	0.312	0.806	0.939
Compound_42	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCc1ccc(cc1)OS(=O)(=O)C	0.357	0.616	0.258	0.466	0.093	0.662	0.955	0.204	0.247	0.561	0.367
Compound_43	OC(=O)C=C(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)C	0.664	0.44	0.179	0.502	0.8	0.797	0.946	0.626	0.728	0.986	0.691
Compound_44	OP(=O)(C(P(=O)(O)O)NC1CCCCCC1)O	0.064	0.178	0.003	0.164	0.348	0.231	0.001	0.003	0.434	0.099	0.184
Compound_45	Cc1ccc(c(c1)S(=O)(=O)O)N1CCNCC1	0.059	0.361	0.032	0.223	0.536	0.499	0.0	0.076	0.341	0.002	0.389
Compound_46	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCNC2	0.381	0.413	0.064	0.21	0.052	0.152	0.013	0.174	0.251	0.099	0.226
Compound_47	O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2c(O1)cccc2	0.421	0.536	0.077	0.337	0.153	0.765	0.736	0.034	0.308	0.07	0.127
Compound_48	C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1nc(F)nc2N	0.505	0.519	0.296	0.513	0.579	0.683	0.175	0.599	0.683	0.159	0.579
Compound_49	O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F	0.781	0.44	0.914	0.718	0.403	0.396	0.912	0.986	0.416	0.401	0.291
Compound_50	NCCNc1cc(c2ccc[nH]2)c2c3c1c(F)ccc3[nH]c2=O	0.65	0.592	0.948	0.61	0.281	0.665	0.776	0.188	0.544	0.102	0.549
Compound_51	Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1	0.343	0.5	0.734	0.402	0.643	0.715	0.831	0.143	0.429	0.065	0.212
Compound_52	Oc1ccc(cc1)CCNc1nc(SCCCc2ccc(cc2)Cl)nc(n1)N1CCNCC1	0.538	0.374	0.166	0.275	0.573	0.737	0.02	0.425	0.546	0.149	0.5
Compound_53	O=CN[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C(N)(C)C)Cc1c[nH]c2c1cccc2	0.411	0.514	0.607	0.358	0.421	0.708	0.999	0.716	0.392	0.006	0.441
Compound_54	Clc1ccc(c(c1)Cl)C(=O)N([C@H](C(=O)O)Cc1ccccc1)Cc1cccc(c1)C(F)(F)F	0.21	0.425	0.31	0.453	0.91	0.825	0.877	0.966	0.422	0.195	0.33
Compound_55	CCCCCC[C@@H](n1cnc2c1ncnc2N)[C@@H](O)C	0.584	0.651	0.341	0.453	0.19	0.408	0.005	0.805	0.595	0.661	0.386
Compound_56	O=C1CC(=O)N(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.321	0.328	0.002	0.263	0.076	0.226	0.002	0.033	0.381	0.098	0.351
Compound_57	O=C(CP(=O)(O)O)N[C@H](C(=O)O)CC(=O)O	0.007	0.05	0.002	0.043	0.446	0.213	0.005	0.007	0.322	0.007	0.064
Compound_58	CC(c1ccc(cc1)S(=O)(=O)O)(C)C	0.676	0.3	0.749	0.359	0.921	0.299	0.909	0.077	0.437	0.763	0.068
Compound_59	NC[C@@H](c1cccc(c1)C(F)(F)F)O	0.022	0.158	0.029	0.33	0.034	0.09	0.074	0.03	0.226	0.001	0.158
Compound_60	N[C@H](C(=O)O)C=C	0.059	0.062	0.018	0.187	0.114	0.001	0.007	0.092	0.1	0.04	0.595
Compound_61	C[N+](C1c2ccccc2c2c1cccc2)(CCCCCC[N+](C1c2ccccc2c2c1cccc2)(C)C)C	0.305	0.689	0.09	0.753	0.397	0.465	0.755	0.601	0.274	0.006	0.206
Compound_62	OCCC[C@@H](C(=O)O)N	0.005	0.041	0.009	0.164	0.027	0.008	0.001	0.015	0.047	0.0	0.031
Compound_63	Clc1cncc(n1)N1CCNCC1	0.022	0.43	0.009	0.295	0.284	0.138	0.001	0.094	0.446	0.035	0.008
Compound_64	OC(=O)[C@@H]([C@@H](OP(=O)(O)O)C)N	0.05	0.157	0.003	0.124	0.051	0.019	0.002	0.002	0.075	0.005	0.108
Compound_65	Nc1ncnc2c1[nH]cc2	0.307	0.727	0.735	0.504	0.249	0.764	0.002	0.092	0.996	0.631	0.383
Compound_66	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)OCc1ccccc1	0.069	0.46	0.069	0.187	0.014	0.044	0.023	0.244	0.281	0.236	0.111
Compound_67	OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)N	0.278	0.419	0.608	0.254	0.291	0.606	0.143	0.158	0.244	0.07	0.266
Compound_68	Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl	0.084	0.255	0.026	0.117	0.446	0.463	0.045	0.067	0.211	0.076	0.12
Compound_69	NC(=O)C(=O)C	0.181	0.114	0.051	0.239	0.018	0.007	0.343	0.016	0.203	0.333	0.233
Compound_70	COc1ccc(c(c1)C[C@@H](N)C)OC	0.206	0.083	0.627	0.583	0.028	0.063	0.002	0.031	0.53	0.08	0.13
Compound_71	Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1F)C	0.682	0.354	0.906	0.526	0.984	0.812	0.989	0.151	0.625	0.104	0.274
Compound_72	O=C(Cc1ccccc1)N[C@H]1CCC(=O)NC1=O	0.044	0.505	0.1	0.354	0.006	0.058	0.001	0.218	0.365	0.518	0.221
Compound_73	CCCC(=O)SCC[N+](C)(C)C	0.104	0.463	0.035	0.698	0.146	0.025	0.062	0.065	0.046	0.271	0.347
Compound_74	NC(=O)CSC[C@@H](C(=O)O)N	0.058	0.072	0.001	0.159	0.164	0.006	0.0	0.001	0.119	0.002	0.106
Compound_75	CCCCCCCNC=O	0.13	0.047	0.156	0.354	0.016	0.252	0.004	0.596	0.933	0.902	0.256
Compound_76	COc1cc(cc(c1OC)OC)[C@@H](Cc1ccc(c(c1)O)OC)O	0.276	0.546	0.138	0.408	0.923	0.167	0.099	0.294	0.431	0.721	0.68
Compound_77	Nc1nn(=O)c2c(n1=O)cccc2	0.262	0.556	0.66	0.607	0.288	0.327	0.026	0.054	0.919	0.567	0.778
Compound_78	O=c1[nH]c(=O)n(cc1C)[C@H]1CC[C@H](O1)COP(=O)(O)O	0.237	0.432	0.018	0.23	0.057	0.147	0.066	0.002	0.261	0.04	0.364
Compound_79	Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(O)O	0.717	0.402	0.05	0.341	0.332	0.138	0.061	0.006	0.274	0.006	0.471
Compound_80	OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc(Cl)nc2N	0.88	0.645	0.039	0.47	0.13	0.224	0.009	0.695	0.34	0.062	0.534
Compound_81	O=C(N[C@H](C(=O)NCC(=O)O)CS(=O)(=O)O)CC[C@@H](C(=O)O)N	0.019	0.029	0.006	0.33	0.231	0.217	0.0	0.005	0.335	0.005	0.352
Compound_82	FC(SCC[C@@H](C(=O)O)N)F	0.008	0.116	0.024	0.368	0.31	0.015	0.061	0.484	0.237	0.001	0.188
Compound_83	CC[C@H](O)C	0.656	0.072	0.054	0.475	0.028	0.013	0.902	0.12	0.239	0.585	0.475
Compound_84	ClC(=C(C(=O)O)CP(=O)(O)O)Cl	0.461	0.205	0.007	0.282	0.717	0.647	0.96	0.559	0.335	0.254	0.357
Compound_85	CN(CCCNc1ncc(c2c1c1c([nH]2)ccc2c1ccc(c2)O)C)C	0.391	0.522	0.624	0.298	0.774	0.732	0.785	0.527	0.475	0.427	0.387
Compound_86	O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@H]1CCC2	0.711	0.437	0.059	0.385	0.047	0.268	0.0	0.226	0.264	0.25	0.075
Compound_87	NCc1ccccc1c1ccccc1	0.663	0.531	0.732	0.771	0.041	0.315	0.099	0.561	0.72	0.361	0.339
Compound_88	Oc1cc(cc2c1C(=O)c1c(C2)cccc1O)C(=O)O	0.55	0.733	0.62	0.482	0.826	0.935	0.937	0.946	0.803	0.184	0.825
Compound_89	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@@H]1CNc2c(C1)c(=O)nc([nH]2)N	0.43	0.407	0.01	0.214	0.081	0.499	0.169	0.217	0.34	0.055	0.281
Compound_90	N[C@@H]1C[C@@H]1c1ccccc1	0.053	0.38	0.157	0.36	0.034	0.146	0.003	0.016	0.418	0.419	0.087
Compound_91	CCOC(=O)N[C@H](C(=O)O)CC(C)C	0.01	0.092	0.628	0.208	0.063	0.028	0.009	0.271	0.536	0.042	0.108
Compound_92	Nc1ccn(c(=O)n1)[C@@H]1CO[C@@H](O1)CO	0.318	0.104	0.084	0.428	0.332	0.106	0.031	0.328	0.274	0.013	0.871
Compound_93	CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@H](O1)C)C	0.71	0.652	0.125	0.529	0.372	0.656	0.962	0.574	0.747	0.978	0.59
Compound_94	CCOC(=O)NCCCNC(=O)OCC	0.061	0.126	0.495	0.319	0.036	0.063	0.004	0.166	0.269	0.121	0.221
Compound_95	CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO	0.474	0.569	0.476	0.455	0.287	0.821	0.018	0.407	0.364	0.777	0.676
Compound_96	NC(=O)C1=C(O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)Cc2c(C1=O)c(O)ccc2)O	0.168	0.75	0.046	0.185	0.63	0.844	0.623	0.019	0.218	0.03	0.181
Compound_97	C/C(=C\CSc1ccccc1C(=O)O)/CC/C=C(/CCC=C(C)C)\C	0.315	0.374	0.594	0.438	0.578	0.37	0.975	0.847	0.489	0.974	0.811
Compound_98	O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H]1Cc1ccc(cc1)O	0.271	0.562	0.2	0.435	0.232	0.667	0.023	0.087	0.39	0.764	0.27
Compound_99	OCCSSC[C@@H](C(=O)O)N	0.097	0.075	0.009	0.179	0.112	0.033	0.002	0.086	0.059	0.005	0.117
Compound_100	OC(=O)[C@H](Cc1cccc(c1)C)N	0.083	0.113	0.073	0.159	0.006	0.012	0.008	0.006	0.267	0.001	0.003
Compound_101	C#CCN(c1ccc(c(c1)F)C(=O)N[C@H](C(=O)O)CCc1nnn[nH]1)Cc1cc2c(=O)nc([nH]c2cc1C)C	0.435	0.596	0.832	0.362	0.578	0.646	0.994	0.528	0.419	0.151	0.329
Compound_102	NCCNC[C@H](CCCNC(=N)NN(=O)=O)N	0.079	0.08	0.015	0.173	0.082	0.888	-0.0	0.123	0.152	0.154	0.5
Compound_103	CCC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2c(c1N)ccc(c2)Cl	0.354	0.544	0.765	0.53	0.95	0.684	0.668	0.864	0.915	0.72	0.5
Compound_104	CC[C@@H]([C@H](CC)C)C(=O)N	0.094	0.053	0.02	0.223	0.008	0.007	0.081	0.022	0.535	0.481	0.138
Compound_105	OCCNC(=O)c1ccc(cc1)Cl	0.026	0.213	0.489	0.296	0.032	0.536	0.035	0.022	0.168	0.005	0.178
Compound_106	OC[C@H]1[C@@H](O)c2cc3OCOc3cc2[C@H]([C@@H]1C(=O)O)c1cc(OC)c(c(c1)OC)OC	0.879	0.716	0.146	0.263	0.862	0.84	0.819	0.182	0.708	0.468	0.873
Compound_107	COc1cc(C[C@@H](N)C)cc(c1OC)OC	0.118	0.088	0.6	0.518	0.033	0.119	0.005	0.036	0.773	0.051	0.061
Compound_108	CCN1C(=O)CCC1=O	0.212	0.41	0.183	0.439	0.029	0.048	0.098	0.038	0.335	0.899	0.534
Compound_109	OC(=O)C[C@@H]([C@@H](C(=O)O)N)C	0.003	0.006	0.006	0.082	0.02	0.004	0.002	0.004	0.147	0.001	0.007
Compound_110	CCCCCCC(=O)N	0.098	0.01	0.028	0.309	0.003	0.01	0.699	0.059	0.511	0.841	0.131
Compound_111	OC(=O)[C@@H]([C@@H](C(=O)O)C)N	0.007	0.096	0.018	0.125	0.032	0.002	0.01	0.001	0.327	0.011	0.24
Compound_112	OC(=O)[C@H](S(=O)(=O)O)c1ccccc1	0.031	0.207	0.049	0.258	0.083	0.241	0.796	0.06	0.383	0.061	0.095
Compound_113	COc1ccc2c(c1)c(CC(=O)O)c(n2Cc1ccccc1)C	0.119	0.663	0.538	0.358	0.723	0.906	0.98	0.011	0.424	0.281	0.622
Compound_114	CNCCC[C@]1(OC(c2c1cccc2)(C)C)c1ccccc1	0.07	0.607	0.015	0.224	0.062	0.247	0.213	0.01	0.425	0.001	0.193
Compound_115	C/C=C/C=O	0.905	0.218	0.552	0.568	0.152	0.189	0.999	0.981	0.965	1.0	0.882
Compound_116	C[C@@H](Cc1ccc(cc1)O)N	0.117	0.157	0.445	0.457	0.067	0.506	0.002	0.1	0.62	0.031	0.057
Compound_117	OC[C@H]([C@@H](C[C@@H](C(=O)O)O)O)O	0.191	0.094	0.018	0.199	0.039	0.082	0.007	0.121	-0.007	0.198	0.056
Compound_118	OC(=O)[C@H](CCSC(F)(F)F)N	0.006	0.116	0.017	0.364	0.31	0.015	0.061	0.527	0.208	0.0	0.254
Compound_119	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CC[C@H](NC1=O)O	0.203	0.216	0.012	0.302	0.042	0.085	0.002	0.029	0.194	0.171	0.317
Compound_120	CCCCOC1C(=O)C(=O)C1OCCCC	0.733	0.264	0.147	0.561	0.281	0.613	0.989	0.447	0.312	0.64	0.738
Compound_121	NC(=N)c1ccc(cc1)S(=O)(=O)C	0.568	0.234	0.464	0.482	0.136	0.318	0.228	0.705	0.357	0.041	0.136
Compound_122	CC([C@@H]([C@@H](C(=O)O)N)O)C	0.008	0.136	0.003	0.143	0.015	0.002	0.0	0.116	0.04	0.005	0.097
Compound_123	CN(C(=S)c1ccccc1)NC(=O)CC(=O)NN(C(=S)c1ccccc1)C	0.14	0.541	0.048	0.307	0.102	0.9	0.295	0.058	0.458	0.817	0.376
Compound_124	OC[C@H]1O[C@H](C[C@@H]1F)n1cc(C)c(=O)[nH]c1=O	0.497	0.17	0.022	0.393	0.093	0.06	0.031	0.039	0.144	0.027	0.716
Compound_125	CCCCCC[C@@H](C(=O)O)O	0.667	0.095	0.034	0.21	0.047	0.035	0.849	0.625	0.016	0.775	0.041
Compound_126	NC(=N)NCCC[C@@H](C(=O)N)N	0.02	0.085	0.004	0.165	0.008	0.42	0.0	0.006	0.196	0.004	0.075
Compound_127	CC1(C)C2CCC1(C)CC2	0.99	0.373	0.141	0.449	0.384	0.124	0.221	0.399	0.81	0.998	0.399
Compound_128	N[C@H](C(=O)O)CCC1C=CC(C=C1)N	0.082	0.182	0.014	0.214	0.129	0.028	0.001	0.091	0.041	0.001	0.029
Compound_129	O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O	0.724	0.312	0.028	0.454	0.342	0.125	0.042	0.007	0.232	0.011	0.506
Compound_130	OCCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1	0.219	0.627	0.889	0.6	0.479	0.648	0.876	0.536	0.527	0.193	0.403
Compound_131	OS(=O)(=O)CCCSc1nc2c(s1)cccc2	0.804	0.466	0.851	0.493	0.576	0.661	0.917	0.441	0.417	0.044	0.383
Compound_132	C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1	0.025	0.512	0.522	0.26	0.008	0.207	0.002	0.007	0.179	0.008	0.652
Compound_133	Cc1ccc(cc1)[C@]12CNC[C@@H]2C1	0.011	0.477	0.048	0.391	0.035	0.077	0.002	0.011	0.426	0.137	0.073
Compound_134	OC[C@H]([C@H]([C@@H]([C@H](C=O)F)O)O)O	0.496	0.093	0.066	0.543	0.122	0.453	0.008	0.253	0.154	0.124	0.242
Compound_135	NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C	0.005	0.065	0.015	0.116	0.034	0.074	0.0	0.032	0.153	0.0	0.015
Compound_136	CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C	0.959	0.21	0.123	0.525	0.233	0.044	0.038	0.706	0.381	0.805	0.755
Compound_137	CCC(=O)N(c1ccccc1)C[C@H](N(CCc1ccccc1)C)C	0.11	0.595	0.047	0.077	0.12	0.724	0.024	0.01	0.079	0.494	0.284
Compound_138	CCC(=O)N(c1ccccc1)C1CCN(CC1)[C@H](Cc1cccs1)C	0.713	0.544	0.077	0.14	0.277	0.799	0.104	0.89	0.361	0.284	0.087
Compound_139	C[C@H](N1CCC(CC1)N(c1ccccc1)C(=O)C)Cc1ccccc1	0.322	0.513	0.111	0.168	0.148	0.837	0.001	0.036	0.432	0.1	0.055
Compound_140	COc1cc(CC)c(cc1C[C@H](N)C)OC	0.191	0.079	0.627	0.561	0.024	0.098	0.002	0.031	0.577	0.173	0.231
Compound_141	CCC(=O)OC1(CCN(CC1)C)c1ccccc1	0.07	0.47	0.028	0.108	0.018	0.022	0.0	0.036	0.192	0.012	0.12
Compound_142	CC(=O)OC1(CCN(CC1)CCc1ccccc1)c1ccccc1	0.049	0.489	0.041	0.087	0.115	0.2	0.003	0.06	0.552	0.008	0.12
Compound_143	OC[C@H]1O[C@H](C[C@@H]1F)n1cc(Cl)c(=O)[nH]c1=O	0.706	0.23	0.022	0.399	0.602	0.217	0.768	0.084	0.241	0.027	0.874
Compound_144	CC(NCCCC1(C(=O)N)c2ccccc2c2c1cccc2)C	0.016	0.613	0.011	0.294	0.03	0.567	0.23	0.05	0.161	0.0	0.131
Compound_145	ClCCNP(=O)(NCCCl)O	0.457	0.088	0.026	0.254	0.337	0.113	0.0	0.673	0.832	0.037	0.248
Compound_146	OCCNC(=O)Cn1ccnc1N(=O)=O	0.053	0.305	0.051	0.227	0.245	0.115	0.002	0.029	0.19	0.222	0.261
Compound_147	OC(=O)[C@H](CCC/N=C(\N)/C)N	0.007	0.124	0.027	0.178	0.016	0.002	0.0	0.004	0.036	0.001	0.016
Compound_148	CN(CCO/N=C(\c1ccccc1F)/C=C/c1ccc(cc1)O)C	0.595	0.474	0.125	0.418	0.828	0.943	0.004	0.894	0.345	0.194	0.456
Compound_149	C[C@H](CCCCn1c(=O)c2n(C)cnc2n(c1=O)C)O	0.06	0.54	0.007	0.215	0.092	0.222	0.003	0.02	0.058	0.004	0.084
Compound_150	NCCC[C@H](Nc1cc(OC)c(c2c1nc(OC)cc2C)Oc1cccc(c1)C(F)(F)F)C	0.512	0.596	0.563	0.439	0.857	0.732	0.97	0.912	0.377	0.007	0.493
Compound_151	ClC1=COc2c(C(=O)N1CCCCN1CCC(=CC1)c1ccccn1)cccc2	0.559	0.661	0.298	0.244	0.486	0.77	0.176	0.372	0.511	0.914	0.639
Compound_152	OC[C@@H](C(=O)Nc1cc(C=Cc2cc(OC)c(c(c2)OC)OC)ccc1OC)N	0.307	0.665	0.081	0.473	0.274	0.226	0.013	0.124	0.542	0.059	0.333
Compound_153	OC(=O)C(CCCCOCCCCC(C(=O)O)(C)C)(C)C	0.472	0.038	0.085	0.276	0.185	0.09	0.653	0.382	0.112	0.672	0.648
Compound_154	O[C@@H]1CCCC[C@H]1N(C(=O)NCCCOc1ccc2c(c1)ccc(=O)[nH]2)C1CC1	0.1	0.394	0.046	0.263	0.563	0.387	0.172	0.545	0.412	0.174	0.18
Compound_155	Clc1cccc(c1)CNCCc1ccc(cc1)NC(=N)c1cccs1	0.483	0.495	0.034	0.371	0.662	0.92	0.274	0.553	0.535	0.564	0.083
Compound_156	CCCCCCC(c1cc(O)c2c(c1)OC([C@H]1[C@H]2CC(=CC1)C(=O)O)(C)C)(C)C	0.642	0.649	0.056	0.433	0.897	0.896	0.648	0.869	0.549	0.998	0.824
Compound_157	COC(=O)[C@@H]([C@H](NC(=O)c1ccc(cc1)c1ccn(=O)cc1)C)Cc1cccc(c1)C(=N)N	0.471	0.64	0.815	0.45	0.138	0.745	0.972	0.976	0.36	0.003	0.549
Compound_158	OC(=O)CCCCCC1=C(C)C(=O)c2c(C1=O)cccc2	0.379	0.591	0.534	0.214	0.142	0.558	0.292	0.506	0.157	0.942	0.418
Compound_159	O=C(c1cc2c(c(c1O)Cl)C(C)(C)CCC2(C)C)Nc1cc(F)c(c(c1)F)C(=O)O	0.959	0.698	0.363	0.604	0.922	0.88	0.913	0.595	0.475	0.948	0.629
Compound_160	CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)N)C	0.28	0.404	0.244	0.413	0.201	0.651	0.016	0.095	0.428	0.018	0.258
Compound_161	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c2ccccc2c2c1cccc2	0.518	0.614	0.369	0.498	0.869	0.801	0.991	0.492	0.112	0.313	0.367
Compound_162	CCCn1cnc(c1)C[C@@H](C(=O)O)CCCN	0.278	0.487	0.053	0.248	0.128	0.35	0.001	0.128	0.027	0.011	0.148
Compound_163	OCCn1nc(c(c1CC)Oc1cc(C#N)cc(c1)C#N)CC	0.38	0.696	0.187	0.549	0.456	0.528	0.191	0.075	0.603	0.017	0.784
Compound_164	Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)N(C)C)C	0.655	0.718	0.993	0.64	0.261	0.756	0.037	0.978	0.811	0.605	0.247
Compound_165	FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F	0.439	0.607	0.238	0.458	0.69	0.65	0.849	0.686	0.572	0.617	0.709
Compound_166	C/C(=C\CC[C@@]1(C)CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)\C	0.653	0.734	0.809	0.606	0.786	0.356	0.418	0.919	0.497	0.997	0.884
Compound_167	CNCCC[C@]1(SC(c2c1cccc2)(C)C)c1ccccc1	0.068	0.605	0.015	0.224	0.174	0.131	0.4	0.01	0.534	0.013	0.1
Compound_168	NCCCCCC(P(=O)(O)O)(P(=O)(O)O)O	0.028	0.033	0.001	0.206	0.094	0.167	0.001	0.001	0.144	0.001	0.07
Compound_169	O[C@@H]1Cc2c([C@H]([C@@H]1O)O)cc1c3c2ccc2c3c(cc1)ccc2	0.345	0.651	0.813	0.473	0.963	0.941	0.281	0.203	0.447	0.335	0.189
Compound_170	CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(=N)N	0.232	0.359	0.731	0.308	0.191	0.569	0.004	0.025	0.058	0.011	0.043
Compound_171	COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCCN(C(C)C)C(C)C	0.493	0.686	0.643	0.279	0.267	0.692	0.034	0.86	0.373	0.044	0.371
Compound_172	C/C(=N/CCSCC[C@@H](C(=O)O)N)/N	0.056	0.111	0.015	0.194	0.235	0.005	0.0	0.002	0.226	0.027	0.058
Compound_173	O=c1[nH]c2cc(c(cc2n(c1=O)CP(=O)(O)O)N1CCOCC1)C(F)(F)F	0.437	0.451	0.031	0.268	0.77	0.363	0.935	0.013	0.315	0.251	0.162
Compound_174	OC(=O)[C@H](CC(C(=O)O)C(=O)O)N	0.004	0.048	0.025	0.145	0.041	0.026	0.002	0.006	0.165	0.001	0.035
Compound_175	O[C@@H](CNC(Cc1ccc(cc1)Oc1ccc(cn1)C(=O)N)(C)C)COc1cccc2c1c1ccccc1[nH]2	0.465	0.689	0.27	0.356	0.663	0.667	0.916	0.111	0.335	0.017	0.289
Compound_176	O[C@@H](C(C)(C)C)/C=C/c1ccc2c(c1)OCO2	0.836	0.311	0.873	0.631	0.28	0.686	0.421	0.655	0.487	0.727	0.775
Compound_177	OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O	0.505	0.727	0.601	0.427	0.355	0.686	0.964	0.901	0.474	0.679	0.831
Compound_178	O=C(C(=O)O)Nc1ccccc1C(=O)O	0.413	0.413	0.362	0.33	0.095	0.053	0.441	0.659	0.501	0.156	0.442
Compound_179	CCOCn1c(=O)[nH]c(=O)c(c1SC1CCCCC1)C(C)C	0.31	0.497	0.146	0.377	0.346	0.198	0.604	0.346	0.39	0.654	0.64
Compound_180	CCOCn1c(=O)[nH]c(=O)c(c1Cc1cc(C)cc(c1)C)C(C)C	0.333	0.54	0.419	0.405	0.055	0.562	0.395	0.024	0.46	0.052	0.537
Compound_181	CCCCOc1cc(ccc1OC)C[C@@H]1CNC(=O)N1	0.13	0.376	0.295	0.351	0.025	0.162	0.007	0.217	0.297	0.006	0.1
Compound_182	NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C	0.537	0.638	0.181	0.423	0.509	0.505	0.994	0.043	0.493	0.02	0.594
Compound_183	CC(=O)NCCOC(=O)[C@@H](c1ccc(cc1)Cl)Oc1cccc(c1)C(F)(F)F	0.119	0.649	0.044	0.407	0.5	0.285	0.706	0.488	0.392	0.113	0.127
Compound_184	CNCCC[C@@]1(C)CN(c2c1cccc2)c1ccccc1	0.085	0.599	0.094	0.255	0.441	0.302	0.871	0.013	0.46	0.003	0.347
Compound_185	CNCCC[C@@]1(C)c2ccccc2N(C1=O)c1ccccc1	0.117	0.72	0.14	0.219	0.187	0.262	0.836	0.006	0.303	0.001	0.245
Compound_186	O=C1[C@H](N=C(c2c(N1C)cccc2)c1ccccc1)NC(=O)c1cc2c3n1CCCc3ccc2	0.721	0.71	0.943	0.534	0.866	0.727	0.992	0.892	0.567	0.003	0.043
Compound_187	CC(CCOC(=O)C(=C)C#N)C	0.976	0.119	0.563	0.677	0.757	0.093	0.993	0.982	0.372	0.696	0.896
Compound_188	OCC([C@H](C(=O)NCCCC(=O)O)O)(C)C	0.008	0.033	0.003	0.109	0.021	0.015	0.001	0.06	0.34	0.002	0.014
Compound_189	COc1ccc2c(c1)O[C@H](C(=O)N2O)O	0.708	0.741	0.432	0.504	0.355	0.454	0.03	0.112	0.419	0.427	0.679
Compound_190	CCn1c2ccccc2c2c1[C@@](C)(SCC2)CCN(C)C	0.417	0.776	0.066	0.364	0.675	0.668	0.662	0.012	0.204	0.618	0.216
Compound_191	O=C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)C	0.011	0.058	0.012	0.298	0.05	0.098	0.002	0.004	0.115	0.009	0.069
Compound_192	Cc1ccc(c(c1)N[C@@H](c1c(Cl)cccc1Cl)C(=O)N)C(=O)C	0.5	0.625	0.413	0.327	0.747	0.477	0.866	0.027	0.272	0.958	0.847
Compound_193	O=C1CC(C)(C)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1	0.03	0.393	0.068	0.06	0.141	0.397	0.004	0.634	0.285	0.028	0.05
Compound_194	OCCOCn1cc(Cc2ccccc2)c(=O)[nH]c1=O	0.471	0.315	0.063	0.304	0.049	0.499	0.053	0.069	0.168	0.027	0.384
Compound_195	S=C1C[C@@H]2C([C@@]1(C)CC2)(C)C	0.982	0.372	0.09	0.399	0.351	0.297	0.274	0.211	0.797	0.999	0.618
Compound_196	Cc1c[nH]cc1	0.376	0.24	0.653	0.503	0.108	0.59	0.004	0.416	0.932	0.871	0.618
Compound_197	CC[C@](OC(=O)c1ccccc1)(CN(C)C)C	0.053	0.319	0.001	0.105	0.02	0.03	0.002	0.008	0.058	0.001	0.031
Compound_198	OCCCC[C@H](C(=O)O)N	0.01	0.082	0.01	0.171	0.008	0.012	0.001	0.016	0.044	0.0	0.032
Compound_199	CCCCCCCCCCC[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_200	CCC/C=C/C=C/CCCCCCCCCO	0.967	0.184	0.205	0.568	0.37	0.258	0.993	0.865	0.15	0.967	0.608
Compound_201	CCCC[C@@H](CC[C@@H](OS(=O)(=O)O)CC(C)C)CC	0.976	0.079	0.101	0.238	0.169	0.191	0.978	0.567	0.142	0.938	0.314
Compound_202	N[C@@H](Cc1cnc[nH]1)COP(=O)(O)O	0.26	0.285	0.031	0.277	0.192	0.683	0.0	0.012	0.332	0.011	0.137
Compound_203	CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.197	0.718	0.042	0.383	0.867	0.7	0.58	0.825	0.354	0.972	0.45
Compound_204	CCCC[C@H]([C@@H](CO)O)O	0.803	0.251	0.08	0.509	0.05	0.037	0.713	0.038	0.122	0.406	0.132
Compound_205	O=C(CP(=O)(O)O)NCCC[C@@H](C(=O)O)N	0.004	0.028	0.0	0.158	0.202	0.19	0.001	0.003	0.205	0.001	0.058
Compound_206	CCCNC(=O)[C@@H]([C@H](C(=O)O)O)O	0.005	0.072	0.002	0.146	0.034	0.018	0.001	0.068	0.292	0.036	0.027
Compound_207	O=C1NOC[C@H]1NCc1c(cnc(c1O)C)COP(=O)(O)O	0.265	0.516	0.027	0.248	0.11	0.305	0.001	0.031	0.392	0.018	0.271
Compound_208	N#Cc1ccc(cc1)N/C(=N/C(c1ccccc1)c1ccccc1)/NCC(=O)O	0.48	0.58	0.021	0.31	0.984	0.697	0.925	0.175	0.249	0.004	0.2
Compound_209	Fc1ccc(cc1)C1(CCCN2CCC(CC2)(O)c2ccc(cc2)Cl)SCCS1	0.092	0.439	0.381	0.211	0.778	0.693	0.006	0.003	0.527	0.168	0.395
Compound_210	O=C(NCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.229	0.398	0.126	0.279	0.86	0.23	0.001	0.247	0.194	0.006	0.225
Compound_211	O=C(NCc1ccc(cc1)N(=O)=O)CCCC(=O)NCC(=O)O	0.1	0.225	0.095	0.348	0.143	0.089	0.006	0.396	0.236	0.141	0.09
Compound_212	O=C(NCC(=O)O)CCC[P@](=O)(OCc1ccc(cc1)N(=O)=O)O	0.162	0.35	0.034	0.281	0.611	0.226	0.001	0.06	0.216	0.008	0.174
Compound_213	Brc1ccc(cc1)/C=C/CNCCNS(=O)(=O)c1cccc2c1ccnc2	0.162	0.291	0.115	0.3	0.437	0.657	0.055	0.093	0.34	0.035	0.299
Compound_214	O=C[C@H](Cc1ccc(cc1)O)N	0.133	0.162	0.436	0.469	0.105	0.749	0.008	0.056	0.598	0.003	0.081
Compound_215	CCCCCCCCCCC[P@](=O)(OC)O	0.896	0.062	0.143	0.375	0.619	0.499	0.991	0.068	0.948	0.464	0.468
Compound_216	COC(=O)C[C@@H](c1cccc(c1)C(=N)N)CCc1ccc(cc1)C(=N)N	0.619	0.636	0.264	0.512	0.077	0.682	0.692	0.972	0.437	0.265	0.058
Compound_217	O=C(N[C@@H]([C@@H]1SCC(=C(N1)C(=O)O)C)C(=O)O)Cc1cccs1	0.155	0.473	0.035	0.25	0.347	0.353	0.001	0.166	0.275	0.545	0.196
Compound_218	NC(=N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1	0.284	0.477	0.055	0.347	0.677	0.72	0.974	0.674	0.386	0.031	0.267
Compound_219	Nc1nc(N)c2c(n1)ncc(n2)CN1c2ccccc2C=Cc2c1cccc2	0.646	0.672	0.701	0.518	0.802	0.708	0.806	0.768	0.924	0.088	0.778
Compound_220	Clc1ccc(cc1)[C@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.809	0.672	0.506	0.649	0.968	0.884	0.978	0.928	0.813	0.999	0.979
Compound_221	OC(=O)CCCCN(CP(=O)(O)O)Cc1ccc(cc1)N(=O)=O	0.235	0.285	0.01	0.222	0.463	0.084	0.04	0.02	0.231	0.005	0.451
Compound_222	FC(P(=O)(O)O)(c1ccc(cc1)CCCCc1ccc(cc1)C(P(=O)(O)O)(F)F)F	0.803	0.439	0.058	0.357	0.897	0.386	0.979	0.384	0.788	0.876	0.523
Compound_223	FC(P(=O)(O)O)(c1ccc2c(c1)cc(cc2)C(P(=O)(O)O)(F)F)F	0.862	0.449	0.572	0.452	0.775	0.387	0.95	0.587	0.919	0.887	0.705
Compound_224	OCC(=C)Br	0.881	0.19	0.115	0.594	0.319	0.041	0.965	0.955	0.639	0.894	0.968
Compound_225	N[C@H](C(=O)O)CCCNC(=N)NCC=C	0.036	0.186	0.03	0.152	0.16	0.163	0.001	0.778	0.03	0.001	0.138
Compound_226	OC(=O)/C=C/c1ccc(cc1O)O	0.867	0.292	0.357	0.411	0.746	0.484	0.073	0.866	0.62	0.891	0.125
Compound_227	CSCC[C@H](C(=O)O)NC(=O)CCC(=O)O	0.009	0.029	0.03	0.148	0.304	0.012	0.005	0.086	0.359	0.03	0.078
Compound_228	Sc1ccc(c(c1)C(=O)O)N(=O)=O	0.637	0.209	0.351	0.46	0.375	0.483	0.721	0.97	0.556	0.734	0.894
Compound_229	N[C@H](C(O)O)Cc1ccccc1	0.056	0.144	0.162	0.383	0.004	0.148	0.008	0.042	0.275	0.001	0.014
Compound_230	N[C@H](C(=O)O)CCCC(=C)C(=O)O	0.063	0.143	0.074	0.197	0.092	0.014	0.011	0.037	0.044	0.005	0.428
Compound_231	O[C@@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O	0.633	0.637	0.065	0.393	0.388	0.89	0.968	0.458	0.456	0.434	0.347
Compound_232	OC(=O)C1CN(C1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccccc1	0.673	0.447	0.399	0.254	0.73	0.656	0.943	0.239	0.339	0.817	0.558
Compound_233	Cc1ncc(c(c1O)CNc1co[nH]c1=O)COP(=O)(O)O	0.223	0.5	0.017	0.182	0.136	0.283	0.001	0.052	0.423	0.013	0.332
Compound_234	N[C@H](C(=O)O)CSS	0.016	0.124	0.032	0.165	0.124	0.022	0.001	0.011	0.136	0.002	0.15
Compound_235	OC(=O)[C@@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.14	0.524	0.015	0.15	0.085	0.217	0.002	0.01	0.359	0.022	0.187
Compound_236	O=C(Cc1ccccc1C)Nc1cc(C)c(c(c1)C)S(=O)(=O)NCC(=O)O	0.083	0.471	0.188	0.445	0.218	0.342	0.483	0.164	0.241	0.073	0.143
Compound_237	OC(=O)CNCc1c(cnc(c1O)C)COP(=O)(O)O	0.163	0.475	0.016	0.101	0.09	0.206	0.002	0.024	0.363	0.048	0.135
Compound_238	Ic1ccc(c(c1)C(=O)O)NC(=O)C(=O)O	0.42	0.531	0.706	0.45	0.209	0.162	0.441	0.699	0.368	0.461	0.454
Compound_239	OC(=O)[C@H](C[C@@H]([C@H](C(=O)O)O)O)O	0.141	0.032	0.013	0.208	0.071	0.088	0.007	0.738	0.049	0.006	0.04
Compound_240	CC(=O)ONC(=O)c1ccccc1O	0.413	0.329	0.948	0.574	0.122	0.451	0.467	0.406	0.292	0.784	0.158
Compound_241	C[C@@]([C@H](O)C)(CN)O	0.02	0.118	0.025	0.381	0.019	0.009	0.002	0.001	0.139	0.0	0.022
Compound_242	OCC(Cc1[nH]c(=O)[nH]c(=O)c1C)CO	0.304	0.394	0.014	0.335	0.078	0.096	0.127	0.02	0.293	0.005	0.679
Compound_243	OCCCc1[nH]c(=O)[nH]c(=O)c1C	0.3	0.438	0.024	0.345	0.085	0.114	0.491	0.007	0.114	0.0	0.599
Compound_244	C[C@H](Cn1cnc2c1ncnc2N)O	0.276	0.564	0.185	0.345	0.146	0.215	0.006	0.37	0.253	0.08	0.379
Compound_245	C[C@@H](Cn1cnc2c1ncnc2N)O	0.276	0.564	0.185	0.345	0.146	0.215	0.006	0.37	0.253	0.08	0.379
Compound_246	OC(=O)c1ccccc1Nc1ccccc1C(F)(F)F	0.566	0.544	0.094	0.221	0.855	0.483	0.991	0.88	0.669	0.042	0.947
Compound_247	COc1cc(cc(c1Br)OCCC[C@H](C(=O)O)CCC(=O)O)Cc1cnc(nc1N)N	0.253	0.576	0.154	0.436	0.569	0.646	0.556	0.216	0.363	0.437	0.594
Compound_248	COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)SC	0.555	0.65	0.989	0.69	0.654	0.706	0.859	0.976	0.712	0.873	0.756
Compound_249	NC1=NC(N(C(=N1)N)OCCCOc1ccc(cc1)Br)(C)C	0.417	0.552	0.048	0.622	0.62	0.649	0.008	0.867	0.419	0.005	0.659
Compound_250	OC[C@@H]([C@@H]([C@H]([C@@H](O)C)O)O)O	0.577	0.063	0.05	0.398	0.037	0.038	0.12	0.02	0.087	0.095	0.045
Compound_251	NC(=O)Cc1c(C)n(c2c1cc(OCCCC(=O)O)cc2)Cc1ccccc1	0.209	0.726	0.723	0.386	0.644	0.883	0.978	0.033	0.427	0.511	0.511
Compound_252	OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)OP(=O)(O)O	0.18	0.098	0.004	0.116	0.044	0.073	0.001	0.014	0.119	0.027	0.176
Compound_253	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1coc2c1c(N)nc(n2)N)C	0.346	0.582	0.148	0.245	0.523	0.637	0.657	0.606	0.399	0.454	0.878
Compound_254	OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)O	0.067	0.05	0.06	0.131	0.026	0.052	0.001	0.008	0.076	0.082	0.084
Compound_255	C/C(=C\CONC(=O)CP(=O)(O)O)/CC/C=C(/CCC=C(C)C)\C	0.234	0.177	0.405	0.401	0.678	0.384	0.576	0.765	0.374	0.765	0.367
Compound_256	OC(=O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)(C)C	0.136	0.564	0.017	0.14	0.072	0.248	0.002	0.01	0.375	0.26	0.203
Compound_257	OC(=O)C1(CC1)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.165	0.518	0.011	0.19	0.123	0.335	0.002	0.018	0.384	0.207	0.259
Compound_258	O[C@@H]([C@H](C(=O)O)O)Cn1cnc2c1ncnc2N	0.295	0.492	0.066	0.244	0.163	0.19	0.004	0.109	0.085	0.084	0.579
Compound_259	Fc1ccc2c(c1)c(C(=O)O)c(c(n2)c1ccc(cc1)c1ccccc1)C	0.693	0.354	0.906	0.553	0.978	0.844	0.919	0.151	0.596	0.104	0.274
Compound_260	CCNc1nc(nc(n1)Cl)N[C@](C#N)(CC)C	0.228	0.344	0.357	0.469	0.085	0.139	0.0	0.272	0.49	0.561	0.253
Compound_261	Brc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.413	0.351	0.008	0.419	0.538	0.648	0.794	0.962	0.293	0.094	0.645
Compound_262	C/C(=C\CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C(F)(F)F)/CCC=C(C)C	0.776	0.153	0.219	0.411	0.5	0.293	0.838	0.778	0.489	0.572	0.487
Compound_263	O=C(NC1CCCCC1)NCCCc1ccccc1	0.129	0.306	0.566	0.297	0.059	0.709	0.426	0.217	0.485	0.14	0.095
Compound_264	CCCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.247	0.524	0.012	0.208	0.079	0.218	0.002	0.017	0.366	0.243	0.202
Compound_265	CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.193	0.494	0.012	0.208	0.082	0.217	0.002	0.014	0.391	0.099	0.168
Compound_266	NCCOCCOCCNC(=O)c1ccc(cc1)S(=O)(=O)N	0.033	0.25	-0.0	0.12	0.099	0.304	0.011	-0.0	0.241	0.002	0.098
Compound_267	CN1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)N(C)C	0.187	0.748	0.954	0.354	0.671	0.72	0.991	0.531	0.47	0.22	0.12
Compound_268	OC(=O)[C@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.14	0.524	0.015	0.15	0.085	0.217	0.002	0.01	0.359	0.022	0.187
Compound_269	Cc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C	0.225	0.636	0.97	0.715	0.426	0.816	0.734	0.978	0.914	0.534	0.386
Compound_270	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCOC2	0.547	0.453	0.121	0.266	0.116	0.345	0.838	0.103	0.352	0.684	0.683
Compound_271	O=C(C(=O)O)Nc1cc2[nH]ccc2cc1C(=O)O	0.284	0.629	0.507	0.354	0.41	0.624	0.042	0.306	0.271	0.174	0.758
Compound_272	NC(=N)c1cc2c(s1)nccc2	0.694	0.709	0.785	0.488	0.071	0.79	0.021	0.942	0.804	0.165	0.141
Compound_273	NC(=N)c1cc2c(s1)cccc2	0.746	0.647	0.98	0.486	0.224	0.433	0.954	0.96	0.821	0.719	0.144
Compound_274	Oc1ccccc1SCC/C=C/P(=O)(O)O	0.442	0.432	0.388	0.448	0.744	0.513	0.65	0.352	0.499	0.944	0.42
Compound_275	CCCC[C@@H](P(=O)(O)O)N	0.058	0.053	0.008	0.241	0.257	0.216	0.001	0.007	0.697	0.01	0.105
Compound_276	CSCC[C@@H](P(=O)(O)O)N	0.055	0.082	0.008	0.247	0.465	0.219	0.002	0.001	0.319	0.007	0.145
Compound_277	NC(=N)c1ccc2c(c1)nc([nH]2)Cc1nc2c([nH]1)cccc2	0.324	0.671	0.993	0.489	0.47	0.782	0.748	0.856	0.445	0.156	0.5
Compound_278	N[C@H](C(F)(F)F)C(=O)O	0.034	0.066	0.017	0.366	0.19	0.009	0.041	0.399	0.049	0.003	0.641
Compound_279	OC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F	0.489	0.441	0.221	0.325	0.647	0.234	0.926	0.616	0.681	0.826	0.531
Compound_280	OC(=O)CC[C@@H](C(=O)N)NC(=O)c1ccc2c(c1)ccc(c2)C(P(=O)(O)O)(F)F	0.114	0.519	0.045	0.264	0.264	0.349	0.484	0.175	0.397	0.125	0.13
Compound_281	CC[C@H]([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C(=O)O	0.125	0.221	0.005	0.12	0.162	0.087	0.006	0.064	0.482	0.013	0.1
Compound_282	O=C[C@H](C1CCCCC1)NC(=O)OC(C)(C)C	0.081	0.184	0.054	0.352	0.066	0.556	0.016	0.519	0.38	0.163	0.063
Compound_283	OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)Cc1ccccc1)O	0.475	0.585	0.381	0.403	0.924	0.741	0.487	0.077	0.281	0.818	0.399
Compound_284	Clc1cccc(c1)C1=C(Nc2ccc(c(c2)C(=O)O)Cl)C(=O)NC1=O	0.326	0.663	0.172	0.269	0.766	0.772	0.642	0.098	0.43	0.815	0.824
Compound_285	COC(=O)c1c(OC/C=C/c2ccc(c(c2)c2onc(c2)C(=O)O)F)cccc1O	0.548	0.581	0.781	0.527	0.92	0.795	0.988	0.805	0.732	0.802	0.912
Compound_286	Nc1nc(c(s1)c1ccnc(n1)Nc1cccc(c1)N(=O)=O)C	0.753	0.576	0.977	0.612	0.228	0.7	0.007	0.96	0.609	0.37	0.591
Compound_287	CNc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)O)C	0.669	0.684	0.985	0.645	0.29	0.745	0.002	0.982	0.767	0.347	0.472
Compound_288	Oc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)C	0.65	0.666	0.979	0.66	0.378	0.709	0.006	0.977	0.466	0.112	0.467
Compound_289	FC(CNc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F	0.557	0.296	0.784	0.515	0.687	0.302	0.311	0.063	0.251	0.009	0.88
Compound_290	OC[C@H](CCO[P@@](=O)(OP(=O)(O)O)O)C	0.626	0.094	0.004	0.34	0.051	0.241	0.909	0.008	0.361	0.55	0.212
Compound_291	Oc1ccc(cc1)c1cnc2c(c1)c1cnccc1cc2	0.758	0.827	0.943	0.815	0.763	0.831	0.882	0.938	0.924	0.965	0.985
Compound_292	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)I)C	0.103	0.623	0.698	0.206	0.787	0.845	0.999	0.007	0.383	0.069	0.72
Compound_293	OC(=O)[C@H](c1ccc(cc1)C(=O)c1ccc(s1)I)C	0.103	0.706	0.014	0.337	0.431	0.534	0.77	0.083	0.404	0.052	0.168
Compound_294	OC(=O)[C@H](Cc1c(C)o[nH]c1=O)N	0.031	0.449	0.003	0.172	0.021	0.018	0.001	0.01	0.215	0.212	0.446
Compound_295	OC(=O)CONCc1c(cnc(c1O)C)COP(=O)(O)O	0.263	0.486	0.011	0.175	0.113	0.312	0.004	0.016	0.376	0.018	0.213
Compound_296	CCCc1cc(CC(=O)O)c2c(c1)cc([nH]2)CC(=O)N	0.1	0.478	0.039	0.251	0.52	0.663	0.422	0.042	0.243	0.025	0.174
Compound_297	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)OC1CCCC1	0.846	0.674	0.97	0.714	0.838	0.819	0.976	0.954	0.432	0.803	0.277
Compound_298	NCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N	0.94	0.667	0.981	0.635	0.583	0.987	0.964	0.96	0.685	0.176	0.527
Compound_299	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccccc1	0.975	0.755	0.996	0.666	0.45	0.979	0.959	0.978	0.656	0.844	0.649
Compound_300	OCc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl	0.584	0.497	0.989	0.573	0.862	0.782	0.344	0.856	0.248	0.183	0.555
Compound_301	Oc1ccc2c(c1)c(ccc2)N(c1ccccc1C(=O)O)C(=O)C(=O)O	0.69	0.786	0.39	0.443	0.969	0.832	0.961	0.65	0.482	0.817	0.529
Compound_302	OC(=O)Cc1c2ccccc2n2c1[nH]c(=O)c1c2cccc1	0.404	0.584	0.065	0.281	0.641	0.878	0.966	0.112	0.186	0.016	0.122
Compound_303	NCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N	0.031	0.165	-0.0	0.045	0.065	0.257	0.004	-0.0	0.312	0.0	0.044
Compound_304	CN(C[C@@H](COc1ccc(cc1)Nc1nccc(n1)c1c(C)nc2n1cccc2)O)C	0.474	0.589	0.045	0.307	0.71	0.634	0.676	0.535	0.309	0.732	0.833
Compound_305	CC(=O)Nc1nccc(n1)c1c(C)nc2n1cccc2	0.341	0.749	0.15	0.389	0.533	0.635	0.019	0.023	0.784	0.073	0.521
Compound_306	OC[C@](C[C@@H](O)C)(O)C	0.608	0.153	0.045	0.489	0.027	0.023	0.38	0.05	0.095	0.04	0.071
Compound_307	C=CCN(C/C=C/COc1ccc2c(c1)occ2c1ccc(cc1)Br)C	0.28	0.6	0.863	0.496	0.399	0.665	0.542	0.808	0.284	0.972	0.555
Compound_308	OP(=O)(C(P(=O)(O)O)c1ccccc1)O	0.586	0.178	0.045	0.279	0.379	0.355	0.991	0.001	0.698	0.185	0.236
Compound_309	CCc1ccc(cc1)NC(=O)P(=O)(O)O	0.754	0.376	0.503	0.473	0.474	0.251	0.99	0.031	0.902	0.097	0.193
Compound_310	N#Cc1ccc2c(n1)c(ccc2)OP(=O)(O)O	0.812	0.581	0.867	0.457	0.67	0.392	0.452	0.619	0.88	0.841	0.762
Compound_311	O[C@@H](P(=O)(O)O)c1cccc2c1cccc2	0.442	0.417	0.138	0.307	0.573	0.373	0.912	0.007	0.876	0.857	0.535
Compound_312	OC(=O)Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=N)N)O	0.424	0.659	0.793	0.359	0.702	0.661	0.94	0.648	0.391	0.161	0.277
Compound_313	Oc1c(cccc1c1cc2c([nH]1)ccc(c2)C(=N)N)c1ccccc1	0.758	0.748	0.941	0.623	0.936	0.778	0.891	0.945	0.779	0.432	0.71
Compound_314	Oc1c(cccc1c1nc2c([nH]1)cc(cc2)C(=N)N)c1ccccc1	0.573	0.737	0.961	0.634	0.799	0.751	0.883	0.834	0.454	0.334	0.769
Compound_315	Fc1ccc(c(c1)c1nc2c([nH]1)cc(cc2)C(=N)N)O	0.568	0.665	0.93	0.544	0.739	0.745	0.285	0.784	0.561	0.308	0.656
Compound_316	OC(=O)C[C@H](c1cc(c2nc3c([nH]2)cc(cc3)C(=N)N)c(c(c1)c1ccccc1F)O)C(=O)O	0.428	0.586	0.446	0.29	0.845	0.73	0.958	0.472	0.385	0.023	0.204
Compound_317	COc1ccccc1c1cc(cc(c1O)c1nc2c([nH]1)cc(cc2)C(=N)N)[C@H](C(=O)O)CC(=O)O	0.436	0.612	0.626	0.319	0.804	0.717	0.993	0.584	0.371	0.007	0.413
Compound_318	OC(=O)C[C@H](c1cc(Br)c(c(c1)c1nc2c([nH]1)cc(cc2)C(=N)N)O)C(=O)O	0.43	0.63	0.698	0.303	0.704	0.657	0.976	0.47	0.387	0.123	0.299
Compound_319	COc1cc(c2cc3c([nH]2)ccc(c3)C(=N)N)c(c(c1)c1ccccc1)O	0.762	0.737	0.948	0.639	0.941	0.732	0.954	0.904	0.819	0.24	0.666
Compound_320	CC(COc1cccc(c1O)c1nc2c([nH]1)cc(cc2)C(=N)N)C	0.53	0.58	0.973	0.594	0.689	0.68	0.395	0.945	0.354	0.206	0.541
Compound_321	OC(=O)C(=O)N(c1cccc2c1cccc2)c1ccccc1C(=O)O	0.686	0.641	0.468	0.394	0.828	0.58	0.959	0.636	0.496	0.7	0.7
Compound_322	SCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O	0.056	0.358	0.001	0.114	0.189	0.476	0.003	0.02	0.401	0.011	0.101
Compound_323	CC[C@H](c1ccccc1)NC=O	0.108	0.117	0.311	0.347	0.004	0.525	0.06	0.113	0.594	0.551	0.064
Compound_324	Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C(=N)N	0.361	0.424	0.408	0.441	0.691	0.656	0.144	0.937	0.404	0.013	0.152
Compound_325	Clc1ccc2c(c1)sc(c2)S(=O)(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C(=N)N	0.412	0.424	0.586	0.445	0.689	0.656	0.102	0.948	0.395	0.013	0.152
Compound_326	OP(=O)([C@H](c1ccccc1)NCc1ccccc1)O	0.487	0.463	0.076	0.264	0.402	0.425	0.097	0.002	0.46	0.008	0.229
Compound_327	OCCCCCCCCCCCCBr	0.926	0.211	0.115	0.637	0.24	0.104	0.97	0.454	0.057	0.981	0.918
Compound_328	Clc1ccc2c(c1Cl)CNCCC2	0.317	0.153	0.769	0.327	0.166	0.343	0.004	0.71	0.486	0.235	0.067
Compound_329	Cc1ccc(cc1)S(=O)(=O)N(c1ccnn1c1ccccc1)C	0.177	0.384	0.435	0.46	0.543	0.581	0.265	0.026	0.395	0.143	0.383
Compound_330	Cc1cc(cc(c1Oc1ccc(c(c1)C(C)C)O)C)n1ncc(=O)[nH]c1=O	0.384	0.616	0.539	0.611	0.901	0.83	0.535	0.064	0.581	0.727	0.284
Compound_331	CC1(C)[C@@H]2CC[C@@]1(C)NC2	0.108	0.509	0.031	0.232	0.111	0.169	0.002	0.026	0.369	0.036	0.024
Compound_332	OC(=O)[C@H](Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N	0.279	0.564	0.058	0.344	0.233	0.334	0.104	0.042	0.143	0.28	0.445
Compound_333	OC(=O)[C@H](Cn1cc(I)c(=O)[nH]c1=O)N	0.073	0.253	0.002	0.238	0.215	0.14	0.003	0.011	0.095	0.004	0.545
Compound_334	OC(=O)[C@H](Cn1cc(Br)c(=O)[nH]c1=O)N	0.072	0.243	0.002	0.238	0.634	0.127	0.005	0.011	0.1	0.009	0.508
Compound_335	COc1cc(CN(c2cnc3c(c2)c(N)nc(n3)N)C)cc(c1OC)OC	0.285	0.445	0.672	0.457	0.392	0.533	0.055	0.339	0.824	0.038	0.896
Compound_336	OC(=O)[C@H](Cc1co[nH]c1=O)N	0.026	0.427	0.003	0.155	0.045	0.022	0.004	0.003	0.215	0.13	0.529
Compound_337	NCC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](P(=O)(O)O)C	0.037	0.018	0.0	0.15	0.302	0.19	0.0	0.001	0.238	0.001	0.058
Compound_338	COCC(n1ccc2c1ccc1c2c(N)nc(n1)N)COC	0.582	0.596	0.928	0.479	0.244	0.47	0.045	0.273	0.658	0.076	0.856
Compound_339	CSc1cccc(c1)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl	0.577	0.609	0.971	0.686	0.764	0.724	0.742	0.916	0.252	0.105	0.552
Compound_340	COc1cc(cc(c1)OC)CN(c1cnc2c(c1)c(N)nc(n2)N)C	0.28	0.532	0.704	0.529	0.54	0.578	0.169	0.342	0.719	0.412	0.892
Compound_341	COc1ccc(cc1CN(c1ccc2c(c1)c(N)nc(n2)N)C)OC	0.383	0.524	0.87	0.508	0.76	0.692	0.318	0.613	0.65	0.571	0.887
Compound_342	C[C@@H]([C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O	0.168	0.524	0.001	0.205	0.089	0.23	0.0	0.009	0.353	0.008	0.15
Compound_343	Nc1nc(N)c2c(n1)n(cn2)C[C@@H](OCP(=O)(O)O)C	0.516	0.588	0.123	0.345	0.295	0.346	0.002	0.159	0.496	0.554	0.449
Compound_344	OC(=O)CCCCSCC[C@@H](C(=O)O)N	0.027	0.03	0.039	0.148	0.291	0.013	0.001	0.005	0.348	0.017	0.158
Compound_345	OC(=O)CCc1c2ccccc2c(c2c1cccc2)C	0.52	0.397	0.456	0.28	0.743	0.679	0.99	0.372	0.59	0.189	0.041
Compound_346	OC(=O)CCC12OOC(c3c1cccc3)(c1c2cccc1)C	0.539	0.545	0.162	0.193	0.511	0.319	0.355	0.059	0.268	0.195	0.155
Compound_347	N#CC1(C(=O)NCCC(=O)O)c2ccccc2N(c2c1cccc2)C	0.159	0.611	0.157	0.234	0.731	0.165	0.096	0.043	0.372	0.0	0.515
Compound_348	Clc1cccc(c1c1cccc(c1O)O)Cl	0.967	0.629	0.973	0.757	0.951	0.304	0.849	0.977	0.572	0.989	0.972
Compound_349	Clc1ccccc1c1cccc(c1O)O	0.949	0.629	0.973	0.74	0.931	0.201	0.847	0.977	0.882	0.989	0.972
Compound_350	OC(=O)C[C@@H]([P@](=O)(C[C@H](C(=O)O)C)O)N	0.036	0.094	0.001	0.149	0.555	0.248	0.002	0.092	0.046	0.001	0.107
Compound_351	N[C@H](P(=O)(O)O)CC(C)C	0.062	0.059	0.05	0.213	0.242	0.153	0.001	0.004	0.449	0.003	0.084
Compound_352	O[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)CNc1ccccc1C(=O)O	0.155	0.438	0.076	0.28	0.187	0.058	0.002	0.006	0.538	0.022	0.163
Compound_353	CCOc1cc2c(ncnc2cc1OCC)Nc1cccc(c1)c1csc(n1)CO	0.664	0.672	0.974	0.646	0.553	0.736	0.521	0.925	0.418	0.067	0.774
Compound_354	O=C([C@H](P(=O)(O)O)c1cccc2c1cccc2)c1ccc2c(c1)cccc2	0.315	0.586	0.201	0.4	0.897	0.706	0.905	0.105	0.524	0.266	0.655
Compound_355	O=S(=O)(c1ccc(s1)S(=O)(=O)N)NCc1cccs1	0.472	0.418	0.01	0.209	0.577	0.696	0.03	0.273	0.419	0.002	0.098
Compound_356	COc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N	0.346	0.458	0.28	0.287	0.345	0.711	0.012	0.08	0.375	0.001	0.095
Compound_357	Cc1ccc(cc1)CNS(=O)(=O)c1ccc(s1)S(=O)(=O)N	0.273	0.344	0.017	0.163	0.343	0.631	0.052	0.06	0.398	0.001	0.057
Compound_358	Fc1ccc(cc1)c1ncn(c1c1ccnc(n1)N)CC1CC1	0.664	0.612	0.463	0.693	0.722	0.834	0.337	0.487	0.725	0.808	0.42
Compound_359	O=C(NCP(=O)(O)O)OCc1ccccc1	0.153	0.299	0.371	0.205	0.157	0.101	0.034	0.142	0.563	0.006	0.277
Compound_360	Fc1ccc(cc1)c1ncn(c1c1ccncc1)CC1CC1	0.505	0.682	0.188	0.717	0.634	0.854	0.401	0.757	0.773	0.713	0.199
Compound_361	O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)C(=N)N	0.792	0.676	0.847	0.613	0.71	0.99	0.939	0.823	0.815	0.41	0.416
Compound_362	O=CN([C@H](c1ccccc1)C)C	0.146	0.259	0.368	0.478	0.005	0.69	0.048	0.012	0.439	0.467	0.057
Compound_363	Oc1c(C)ncc(c1CN[C@H](P(=O)(O)O)C)COP(=O)(O)O	0.235	0.468	0.01	0.127	0.249	0.601	0.002	0.023	0.406	0.027	0.212
Compound_364	CCC(C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O)CC	0.284	0.382	0.079	0.285	0.133	0.328	0.056	0.276	0.504	0.126	0.08
Compound_365	SCCCCCCCCCCC(=O)O	0.505	0.14	0.084	0.144	0.209	0.138	0.893	0.178	0.153	0.052	0.265
Compound_366	C=CS(=O)(=O)Oc1ccccc1	0.859	0.416	0.895	0.71	0.087	0.32	0.982	0.992	0.5	0.97	0.255
Compound_367	O=N(=O)c1cc(O)c(c(c1)N(=O)=O)O	0.939	0.119	0.705	0.51	0.792	0.607	0.989	0.989	0.83	0.977	0.968
Compound_368	OS(=O)(=O)CCNc1ccccc1	0.207	0.341	0.294	0.266	0.174	0.343	0.018	0.01	0.369	0.006	0.384
Compound_369	OC(=O)CCN1C(=S)SC(=Cc2ccc(o2)c2ccc(cc2)Cl)C1=O	0.287	0.551	0.804	0.405	0.202	0.736	0.694	0.637	0.418	0.687	0.342
Compound_370	COC(CCC[C@@H](C/C=C/C(=C/C(=O)O)/C)C)(C)C	0.941	0.068	0.069	0.389	0.804	0.39	0.937	0.736	0.668	0.96	0.878
Compound_371	ONC(=N)NCC[C@@H](C(=O)O)N	0.024	0.138	0.186	0.077	0.043	0.218	0.0	0.012	0.053	0.001	0.354
Compound_372	N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1	0.062	0.415	0.04	0.228	0.033	0.118	0.574	0.032	0.35	0.003	0.037
Compound_373	CC[N+](CCCS(=O)(=O)O)(C)C	0.061	0.487	0.004	0.263	0.064	0.168	0.025	0.023	0.32	0.508	0.455
Compound_374	OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2CC1)C	0.325	0.389	0.023	0.169	0.351	0.17	0.057	0.087	0.355	0.193	0.03
Compound_375	Fc1ccc(cc1)c1ccc(cc1)C(=O)O	0.808	0.299	0.411	0.503	0.359	0.52	0.999	0.169	0.45	0.313	0.244
Compound_376	C[C@H]1N=C(O[C@H]1c1ccccc1)N	0.146	0.332	0.27	0.438	0.005	0.183	0.009	0.238	0.275	0.009	0.183
Compound_377	NC(=N)NCCS[C@H](C(=O)O)CC(=O)O	0.034	0.091	0.03	0.214	0.119	0.192	0.0	0.129	0.343	0.002	0.083
Compound_378	O=C1C=CC(=O)N1COCN1C(=O)C=CC1=O	0.222	0.41	0.662	0.635	0.194	0.64	0.467	0.915	0.717	0.976	0.791
Compound_379	OC(=O)[C@H](Cc1c(O)noc1C(C)(C)C)N	0.153	0.365	0.098	0.235	0.381	0.573	0.053	0.037	0.141	0.05	0.207
Compound_380	Ic1cccc(c1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)[S@@](=O)C	0.485	0.554	0.868	0.619	0.637	0.702	0.994	0.096	0.278	0.167	0.36
Compound_381	OCCNc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C	0.74	0.54	0.914	0.511	0.78	0.775	0.475	0.874	0.294	0.065	0.6
Compound_382	CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O	0.699	0.149	0.007	0.543	0.091	0.079	0.076	0.016	0.097	0.849	0.191
Compound_383	OC[C@H]([C@H](O)C)N	0.027	0.141	0.015	0.363	0.009	0.005	0.001	0.036	0.139	0.001	0.037
Compound_384	Oc1ccc(cc1)C[C@@H](N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)C(=O)O	0.322	0.613	0.102	0.405	0.426	0.788	0.879	0.601	0.423	0.408	0.148
Compound_385	CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c1ccc(cc1)O	0.911	0.596	0.204	0.537	0.97	0.953	0.378	0.857	0.338	0.993	0.923
Compound_386	OCCNc1ncnc2c1c(c1ccc(cc1)OC)c(o2)c1ccc(cc1)OC	0.236	0.627	0.968	0.608	0.559	0.658	0.711	0.562	0.572	0.477	0.608
Compound_387	ClCC(=O)[C@H](Cc1ccccc1)N	0.382	0.111	0.385	0.53	0.216	0.405	0.13	0.432	0.808	0.52	0.396
Compound_388	OC(=O)CC[C@@H](C(=O)N)N	0.004	0.02	0.002	0.043	0.019	0.012	0.0	0.001	0.17	0.002	0.03
Compound_389	O=C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	0.343	0.146	0.005	0.31	0.102	0.346	0.009	0.004	0.217	0.011	0.125
Compound_390	CO[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O	0.324	0.192	0.051	0.385	0.039	0.079	0.047	0.034	0.599	0.125	0.02
Compound_391	CCCCCC[C@H](C(=O)O)CCC	0.754	0.01	0.072	0.2	0.087	0.005	0.888	0.226	0.237	0.854	0.358
Compound_392	N[C@@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.251	0.372	0.696	0.485	0.254	0.896	0.942	0.832	0.559	0.505	0.367
Compound_393	Fc1ccc(cc1)CC1CCNCC1	0.025	0.238	0.164	0.336	0.016	0.063	0.0	0.058	0.539	0.037	0.001
Compound_394	OC(=O)c1ccc(cc1)c1cc(F)cc(c1)F	0.762	0.299	0.589	0.546	0.5	0.534	0.998	0.452	0.416	0.313	0.244
Compound_395	COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I	0.271	0.6	0.828	0.327	0.561	0.673	0.002	0.041	0.435	0.004	0.331
Compound_396	OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O	0.505	0.205	0.004	0.317	0.08	0.105	0.038	0.001	0.144	0.432	0.089
Compound_397	OC[C@H]([C@@H]([C@@H](C(=O)CO)O)O)O	0.326	0.096	0.039	0.395	0.055	0.163	0.013	0.006	0.042	0.317	0.085
Compound_398	CCCCCCCCCCCN(=O)(C)C	0.938	0.509	0.049	0.61	0.051	0.529	0.02	0.9	0.914	0.15	0.5
Compound_399	N[C@H](/C(=N/O)/O)CC(C)C	0.014	0.106	0.081	0.224	0.016	0.013	0.001	0.01	0.34	0.357	0.251
Compound_400	O/N=C(/CC[C@@H](C(=O)O)N)\O	0.006	0.08	0.006	0.171	0.055	0.009	0.0	0.002	0.244	0.01	0.161
Compound_401	OCCSC[C@@H](C(=O)O)N	0.031	0.122	0.006	0.186	0.172	0.017	0.002	0.019	0.082	0.002	0.075
Compound_402	OC[C@H]([C@@H](c1ccc(cc1)N)O)NC(=O)C(Cl)Cl	0.101	0.404	0.067	0.242	0.788	0.278	0.013	0.033	0.359	0.001	0.372
Compound_403	CN(C[C@H](C1(O)CCCCC1)c1ccc(cc1)O)C	0.1	0.402	0.007	0.346	0.553	0.865	0.035	0.057	0.124	0.003	0.063
Compound_404	Cc1ccc2c(c1)C(=O)[C@]1(C(=N2)N(CC1)c1ccccc1)O	0.641	0.671	0.398	0.457	0.411	0.667	0.888	0.062	0.331	0.0	0.059
Compound_405	OC(=O)[C@@H]1CCC[N+]1(C)C	0.022	0.401	0.009	0.299	0.034	0.005	0.012	0.114	0.171	0.0	0.125
Compound_406	O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl	0.275	0.701	0.203	0.104	0.23	0.532	0.117	0.425	0.368	0.217	0.726
Compound_407	OC(=O)[C@H](Cn1cc(F)c(=O)[nH]c1=O)N	0.059	0.253	0.002	0.238	0.143	0.01	0.004	0.011	0.124	0.004	0.619
Compound_408	OCCC(=C)Br	0.783	0.222	0.105	0.605	0.246	0.019	0.972	0.567	0.339	0.826	0.93
Compound_409	CCCCc1c([nH]c2c1nccn2)c1ccc(cc1)O	0.29	0.654	0.444	0.592	0.623	0.795	0.22	0.671	0.9	0.521	0.671
Compound_410	CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C	0.255	0.662	0.088	0.424	0.924	0.82	0.97	0.042	0.233	0.869	0.283
Compound_411	OC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)N	0.33	0.416	0.075	0.177	0.13	0.537	0.866	0.181	0.338	0.004	0.182
Compound_412	CC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C	0.96	0.315	0.041	0.527	0.609	0.123	0.702	0.912	0.611	0.998	0.921
Compound_413	C[C@@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.217	0.403	0.182	0.183	0.345	0.653	0.864	0.104	0.137	0.002	0.144
Compound_414	OC(CC(=O)O)CC(=O)O	0.237	0.042	0.011	0.235	0.06	0.033	0.039	0.916	0.141	0.008	0.128
Compound_415	S=C=NCCCC[S@@](=O)C	0.486	0.168	0.459	0.487	0.044	0.214	0.351	0.39	0.422	0.973	0.64
Compound_416	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2	0.901	0.822	0.027	0.601	0.892	0.83	0.051	0.742	0.252	0.986	0.601
Compound_417	Nc1nccc(n1)c1cn(c(n1)C)Cc1c(Cl)cccc1Cl	0.519	0.629	0.923	0.578	0.796	0.84	0.03	0.306	0.56	0.423	0.182
Compound_418	OC(=O)c1ccc(cc1)[C@@](C(=O)O)(N)C	0.027	0.127	0.017	0.23	0.016	0.18	0.545	0.011	0.08	0.001	0.176
Compound_419	CCNC(=O)OC	0.082	0.052	0.486	0.385	0.016	0.015	0.001	0.551	0.695	0.027	0.391
Compound_420	CN1CCC[C@@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2	0.598	0.712	0.281	0.289	0.608	0.653	0.998	0.064	0.519	0.52	0.662
Compound_421	NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2	0.554	0.618	0.761	0.401	0.517	0.669	0.988	0.091	0.493	0.014	0.679
Compound_422	O=C1NCc2c1c1c([nH]c3c1cccc3)c1c2c2ccccc2[nH]1	0.402	0.661	0.973	0.474	0.618	0.656	0.996	0.76	0.705	0.267	0.959
Compound_423	N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1	0.213	0.478	0.022	0.204	0.068	0.591	0.806	0.042	0.163	0.003	0.052
Compound_424	CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.917	0.923	0.009	0.531	0.986	0.956	0.024	0.778	0.058	0.975	0.454
Compound_425	OC(=O)CSc1nnc(o1)c1ccc(o1)N(=O)=O	0.46	0.444	0.246	0.35	0.56	0.614	0.719	0.896	0.433	0.085	0.567
Compound_426	Clc1ccc(cc1)c1onc2c1cc(cc2)c1ccnc(n1)N	0.267	0.721	0.985	0.771	0.738	0.767	0.974	0.352	0.824	0.228	0.55
Compound_427	CNC(=O)[C@H](C(C)(C)C)N	0.02	0.076	0.121	0.322	0.008	0.003	0.0	0.046	0.588	0.325	0.298
Compound_428	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O	0.53	0.166	0.023	0.462	0.047	0.375	0.025	0.49	0.169	0.328	0.03
Compound_429	ON1C(C)(C)C=C(C1(C)C)CSS(=O)(=O)C	0.361	0.609	0.626	0.508	0.142	0.404	0.701	0.994	0.458	0.623	0.647
Compound_430	CCCCCCCC(=O)O[C@@H](C[N+](C)(C)C)CC(=O)O	0.1	0.106	0.006	0.254	0.096	0.018	0.026	0.05	0.101	0.009	0.254
Compound_431	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1CNc2c(N1C)c(=O)[nH]c(n2)N	0.399	0.228	0.023	0.229	0.189	0.369	0.003	0.206	0.377	0.025	0.321
Compound_432	OC(=O)C(=O)Cc1ccc(cc1)C(=N)N	0.305	0.346	0.238	0.245	0.009	0.34	0.76	0.369	0.104	0.0	0.033
Compound_433	CCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC	0.933	0.475	0.694	0.549	0.021	0.198	0.997	0.955	0.689	0.951	0.951
Compound_434	OC[C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)O	0.577	0.063	0.05	0.398	0.037	0.038	0.12	0.02	0.087	0.095	0.045
Compound_435	NC[C@H](c1ccccc1)c1ccc(cc1)Cl	0.219	0.426	0.093	0.343	0.198	0.727	0.024	0.008	0.333	0.561	0.262
Compound_436	Fc1cc(cc(c1)F)S(=O)(=O)N	0.462	0.352	0.006	0.248	0.054	0.147	0.828	0.122	0.452	0.147	0.412
Compound_437	CN(CCCC[C@@H](C(=O)O)N)C	0.009	0.066	0.0	0.091	0.014	0.003	-0.0	0.006	0.014	0.001	0.058
Compound_438	CC(CCO[P@@](=O)(OP(=O)(O)O)O)C	0.826	0.047	0.152	0.322	0.044	0.208	0.989	0.009	0.176	0.026	0.245
Compound_439	Fc1ccc(cc1)C(=O)c1ccncc1	0.744	0.637	0.452	0.648	0.058	0.36	0.002	0.176	0.5	0.802	0.735
Compound_440	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N	0.8	0.126	0.037	0.45	0.258	0.058	0.042	0.447	0.12	0.008	0.927
Compound_441	COc1ccc(cc1F)CSc1nnc(o1)c1ccc2c(c1)OCO2	0.543	0.49	0.988	0.665	0.67	0.647	0.896	0.882	0.458	0.897	0.804
Compound_442	O=C(C(=O)NC1CCCC1)Nc1nccs1	0.076	0.403	0.195	0.321	0.133	0.711	0.003	0.076	0.255	0.227	0.286
Compound_443	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1ccccc1	0.4	0.439	0.599	0.572	0.198	0.347	0.489	0.827	0.388	0.175	0.118
Compound_444	Clc1ccc(c(c1)N1C(=O)CS[C@H]1c1cccc(c1)Br)O	0.485	0.593	0.907	0.647	0.675	0.612	0.224	0.383	0.481	0.783	0.71
Compound_445	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)C(=O)O)/S1	0.173	0.573	0.703	0.504	0.109	0.688	0.818	0.97	0.398	0.116	0.481
Compound_446	O=C1C(=C(C)C(=O)c2c1cccc2)C	0.319	0.469	0.852	0.507	0.052	0.717	0.046	0.657	0.82	0.985	0.996
Compound_447	O=C(CCC(=O)O)CCCCCC(=O)O	0.71	0.024	0.104	0.154	0.149	0.07	0.273	0.047	0.151	0.219	0.071
Compound_448	O[C@@H](C[N+](C)(C)C)CC(=O)O	0.033	0.049	0.001	0.166	0.048	0.005	0.004	0.115	0.007	0.0	0.084
Compound_449	OCCNc1ccc2c3c1cccc3c(=O)n(c2=O)c1cccc(c1)Br	0.661	0.541	0.97	0.468	0.461	0.652	0.941	0.127	0.476	0.034	0.24
Compound_450	ClCC(C(=O)Nc1ccc(cc1)C(F)(F)F)(C)C	0.934	0.448	0.946	0.751	0.74	0.521	0.999	0.993	0.632	0.571	0.568
Compound_451	O=C(Nc1ccncc1)OCCCNS(=O)(=O)c1ccc(cc1)C	0.181	0.401	0.011	0.285	0.272	0.48	0.05	0.027	0.403	0.009	0.243
Compound_452	CCCCS(=O)(=O)CCC(=O)O	0.386	0.09	0.072	0.145	0.139	0.017	0.402	0.523	0.391	0.963	0.121
Compound_453	CCCCCCCCCCP(=O)(C)C	0.931	0.371	0.286	0.591	0.842	0.568	0.996	0.967	0.985	0.997	0.839
Compound_454	COCCOc1cc(C)nc(n1)N	0.444	0.401	0.985	0.581	0.343	0.338	0.017	0.228	0.205	0.105	0.13
Compound_455	OC[C@H](c1ccccc1)C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)O	0.054	0.475	0.004	0.076	0.04	0.007	0.001	0.012	0.037	0.062	0.094
Compound_456	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccccc1)Cc1cccs1	0.094	0.277	0.022	0.155	0.395	0.361	0.003	0.813	0.169	0.656	0.083
Compound_457	OC(=O)[C@@H]1CN(C(=O)C1)c1ccc(cc1)C(=O)C	0.632	0.39	0.194	0.321	0.14	0.526	0.506	0.565	0.399	0.004	0.029
Compound_458	CC(c1c(=O)[nH]c(=O)n(c1Cc1ccccc1)COCc1ccccc1)C	0.358	0.695	0.127	0.453	0.181	0.869	0.698	0.071	0.472	0.01	0.492
Compound_459	OCCC1CCN(CC1)C1(C(=O)NC(=O)NC1=O)c1ccccc1	0.112	0.319	0.078	0.193	0.028	0.266	0.002	0.008	0.211	0.078	0.265
Compound_460	COC(=O)[C@@H](c1ccc(cc1C(=O)O)N)OC(=O)C	0.281	0.341	0.169	0.287	0.085	0.364	0.974	0.199	0.459	0.015	0.298
Compound_461	NC1=NC(N(C(=N1)N)OCCCOc1cc(Cl)c(cc1Cl)Cl)(C)C	0.343	0.562	0.077	0.649	0.556	0.614	0.092	0.952	0.592	0.008	0.697
Compound_462	Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1ccncc1	0.077	0.517	0.729	0.501	0.53	0.646	0.085	0.894	0.381	0.161	0.276
Compound_463	Cn1ccnc1C(=O)c1oc2c(c1C)c(OCCCNCc1cccnc1)ccc2	0.203	0.602	0.374	0.3	0.368	0.6	0.957	0.201	0.395	0.005	0.35
Compound_464	OC(=O)[C@@H](NS(=O)(=O)N)Cc1ccccc1	0.191	0.161	0.014	0.137	0.018	0.061	0.011	0.002	0.146	0.001	0.151
Compound_465	CC(=O)Nc1ccc(cc1N)C(=O)O	0.222	0.378	0.152	0.245	0.116	0.285	0.392	0.034	0.575	0.038	0.138
Compound_466	CC(=O)Nc1c(N)cc(cc1O)C(=O)O	0.269	0.348	0.078	0.325	0.5	0.212	0.436	0.027	0.475	0.11	0.165
Compound_467	Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(C(=O)C1)CC1CCN(CC1)c1ccncc1	0.214	0.538	0.706	0.588	0.395	0.583	0.066	0.793	0.319	0.483	0.306
Compound_468	NCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O	0.122	0.339	0.011	0.234	0.091	0.161	0.003	0.004	0.457	0.005	0.061
Compound_469	OCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O	0.376	0.383	0.229	0.292	0.059	0.201	0.089	0.055	0.453	0.022	0.129
Compound_470	Cc1oc2c(n1)c(=O)[nH]c(n2)N	0.254	0.414	0.344	0.437	0.338	0.499	0.005	0.25	0.642	0.007	0.286
Compound_471	NCC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H](C(=O)O)C	0.02	0.024	0.003	0.152	0.026	0.003	0.0	0.001	0.338	0.006	0.033
Compound_472	C[C@H](Cn1ccc2c1cccc2)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.217	0.403	0.182	0.183	0.345	0.653	0.864	0.104	0.137	0.002	0.144
Compound_473	N[C@H](C(=O)O)CCOCCN	0.01	0.137	0.011	0.169	0.049	0.012	0.004	0.006	0.044	0.002	0.078
Compound_474	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cc(F)c(c(c1)F)F	0.154	0.379	0.018	0.164	0.19	0.452	0.089	0.348	0.367	0.013	0.301
Compound_475	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)cc(cc1F)F	0.166	0.379	0.002	0.211	0.19	0.452	0.089	0.091	0.369	0.013	0.301
Compound_476	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccc(c(c1F)F)F	0.155	0.379	0.009	0.133	0.19	0.452	0.089	0.765	0.366	0.013	0.301
Compound_477	Fc1ccc(c(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)N)F	0.188	0.379	0.004	0.175	0.19	0.452	0.089	0.006	0.322	0.013	0.301
Compound_478	Fc1ccc(c(c1)F)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.141	0.379	0.002	0.234	0.19	0.452	0.089	0.089	0.365	0.013	0.301
Compound_479	Fc1ccc(cc1)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.15	0.308	0.002	0.158	0.142	0.442	0.067	0.004	0.321	0.005	0.251
Compound_480	OCCNc1ncnc2c1nc1n2cccc1	0.271	0.491	0.082	0.343	0.524	0.587	0.007	0.648	0.464	0.159	0.626
Compound_481	OC(=O)CSc1onc(n1)c1cccc(c1)Cl	0.413	0.46	0.917	0.623	0.525	0.703	0.936	0.386	0.43	0.021	0.297
Compound_482	OC(=O)c1ncccc1CP(=O)(O)O	0.136	0.272	0.023	0.226	0.283	0.33	0.009	0.001	0.477	0.018	0.124
Compound_483	CCC(=O)CCC(O)(C)C	0.699	0.062	0.057	0.484	0.08	0.044	0.643	0.109	0.058	0.581	0.569
Compound_484	O=C(C[P@@](=O)(O)C)CC(=O)O	0.099	0.132	0.007	0.165	0.699	0.38	0.774	0.034	0.477	0.026	0.229
Compound_485	COCC#CC[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)OC	0.277	0.533	0.073	0.35	0.471	0.735	0.723	0.648	0.347	0.154	0.309
Compound_486	COC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C	0.369	0.342	0.881	0.735	0.131	0.121	0.996	0.672	0.474	0.506	0.197
Compound_487	OC[C@H](Cc1ccccc1)O	0.162	0.16	0.134	0.479	0.062	0.124	0.979	0.202	0.094	0.015	0.105
Compound_488	Cc1ccc(c(c1)N[C@@H](c1c(Br)cccc1Br)C(=O)N)C(=O)C	0.433	0.613	0.413	0.327	0.248	0.667	0.671	0.027	0.482	0.967	0.567
Compound_489	O/N=C(/N[C@H](C(=O)O)Cc1ccccc1)\O	0.116	0.344	0.02	0.19	0.023	0.074	0.004	0.006	0.285	0.312	0.136
Compound_490	OC(=O)[C@H](Cc1ccccc1)NC(=N)O	0.079	0.235	0.01	0.156	0.016	0.137	0.001	0.004	0.169	0.004	0.017
Compound_491	Cc1nc2cccc(c2c(c1CSCc1cccc(c1)C(C(F)(F)F)(O)O)N)F	0.439	0.505	0.981	0.594	0.994	0.809	0.911	0.411	0.302	0.195	0.584
Compound_492	C=CCN(C/C=C/COc1cc2n(C)nc(c2cc1F)c1ccc(cc1)Br)C	0.652	0.771	0.711	0.442	0.545	0.656	0.193	0.336	0.486	0.977	0.648
Compound_493	CN(C1CC1)C/C=C/COc1ccc(cc1)C(=O)c1ccc(cc1)Br	0.361	0.656	0.158	0.334	0.346	0.679	0.012	0.486	0.467	0.85	0.737
Compound_494	O[C@H]1CO[C@H]([C@H]([C@@H]1O)O)O	0.512	0.183	0.043	0.508	0.037	0.292	0.015	0.246	0.348	0.093	0.0
Compound_495	CN(C[C@@H](COc1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1)Br)O)C	0.519	0.473	0.08	0.222	0.666	0.441	0.136	0.593	0.207	0.343	0.565
Compound_496	CN(C[C@@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(Cl)ccc1Cl)O)C	0.512	0.463	0.317	0.288	0.747	0.598	0.443	0.851	0.393	0.498	0.612
Compound_497	O[C@@H](CN(C)C)COc1ccc(cc1)Nc1ncnc(c1)Nc1c(F)cccc1F	0.452	0.505	0.747	0.21	0.889	0.499	0.799	0.701	0.237	0.123	0.422
Compound_498	O[C@@H]([C@H]([C@@H](C(=O)O)O)O)COP(=O)(O)O	0.176	0.134	0.002	0.134	0.106	0.135	0.009	0.012	0.048	0.012	0.095
Compound_499	Oc1ccc(cc1)C=C(C(=O)O)F	0.862	0.338	0.089	0.439	0.719	0.675	0.834	0.976	0.737	0.528	0.5
Compound_500	OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)O	0.53	0.166	0.023	0.462	0.047	0.375	0.025	0.49	0.169	0.328	0.03
Compound_501	FC(Oc1c(ccc2c1n(cc(c2=O)C(=O)O)C1CC1)c1ccc2c(c1)CN[C@@H]2C)F	0.484	0.581	0.041	0.395	0.689	0.719	0.998	0.758	0.367	0.025	0.689
Compound_502	SC[C@@H](C(=O)O)NC(=O)C	0.003	0.117	0.005	0.106	0.105	0.023	0.001	0.018	0.213	0.004	0.068
Compound_503	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C	0.367	0.614	0.705	0.516	0.569	0.799	0.345	0.833	0.785	0.312	0.744
Compound_504	CN([C@H](c1cccc(c1)O)C)C	0.163	0.254	0.54	0.37	0.061	0.132	0.012	0.949	0.106	0.182	0.089
Compound_505	Cc1cc(I)c(c(c1)C(=O)Nc1ccc(c(c1)Cl)C(=N)N)O	0.856	0.64	0.996	0.681	0.843	0.852	0.522	0.887	0.503	0.803	0.47
Compound_506	NC(=N)c1ccc2c(c1)[nH]c(n2)c1ccc[nH]c1=O	0.349	0.714	0.857	0.54	0.328	0.787	0.038	0.902	0.416	0.01	0.462
Compound_507	Oc1ccccc1c1cc2c([nH]1)ccc(c2)C(=N)N	0.766	0.748	0.935	0.637	0.862	0.765	0.812	0.969	0.761	0.432	0.71
Compound_508	O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCSC2	0.473	0.457	0.121	0.266	0.132	0.346	0.706	0.103	0.293	0.671	0.463
Compound_509	OC(=O)CCCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.653	0.506	0.42	0.336	0.934	0.265	0.732	0.069	0.112	0.001	0.468
Compound_510	Cc1ncc(c(n1)N)C	0.287	0.331	0.499	0.447	0.036	0.076	0.0	0.107	0.92	0.089	0.012
Compound_511	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)c(F)c(c(c1F)F)F	0.179	0.379	0.002	0.111	0.34	0.486	0.089	0.12	0.378	0.013	0.301
Compound_512	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)cccc1F	0.201	0.379	0.003	0.143	0.19	0.452	0.089	0.009	0.345	0.013	0.301
Compound_513	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cccc(c1F)F	0.186	0.379	0.013	0.133	0.19	0.452	0.089	0.815	0.311	0.013	0.301
Compound_514	O=C1NC(=O)C(C(=O)N1)(C)c1ccc(cc1)Oc1ccccc1	0.236	0.55	0.55	0.329	0.52	0.723	0.571	0.139	0.158	0.005	0.482
Compound_515	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1F	0.182	0.379	0.003	0.143	0.142	0.442	0.067	0.009	0.33	0.013	0.301
Compound_516	COc1cc2cc(oc(=O)c2c(c1)O)[C@H](C(=O)O)C	0.729	0.705	0.204	0.432	0.839	0.665	0.781	0.084	0.393	0.675	0.898
Compound_517	N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Cc1c(Cl)ccc2c1cc[nH]2	0.626	0.595	0.992	0.596	0.687	0.696	0.947	0.94	0.796	0.372	0.523
Compound_518	OCC(NCCn1cnc2c1c(=O)[nH]c(n2)N)CO	0.127	0.457	0.008	0.19	0.112	0.125	0.001	0.048	0.048	0.0	0.368
Compound_519	COc1c(O)ccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O	0.572	0.824	0.334	0.457	0.944	0.809	0.995	0.908	0.422	0.979	0.936
Compound_520	Fc1ccc2c(c1)c(CCCOP(=O)(O)O)c[nH]2	0.354	0.46	0.795	0.331	0.407	0.604	0.04	0.026	0.722	0.183	0.375
Compound_521	O=C(Nc1ccc(cc1)/C=C/c1ccccc1)CCCC(=O)O	0.497	0.673	0.795	0.397	0.332	0.86	0.984	0.149	0.472	0.029	0.086
Compound_522	CCCCCC(Sc1nn[nH]c1C(=O)O)CCCCC	0.317	0.528	0.008	0.283	0.689	0.561	0.673	0.258	0.725	0.715	0.648
Compound_523	COc1cc(Cc2cnc(nc2N)N)c2c(c1OC)O[C@@H](C=C2)C1CC1	0.532	0.597	0.128	0.542	0.5	0.367	0.423	0.501	0.73	0.015	0.821
Compound_524	CC[C@@]1(Cc2c(C1)ccc(c2)F)c1c[nH]cn1	0.238	0.61	0.654	0.505	0.295	0.801	0.004	0.63	0.768	0.251	0.762
Compound_525	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)NS(=O)(=O)c1ccc(s1)Cl	0.639	0.529	0.55	0.645	0.694	0.655	0.982	0.927	0.345	0.738	0.918
Compound_526	C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2c1nc[nH]2	0.6	0.484	0.257	0.343	0.554	0.782	0.124	0.874	0.387	0.717	0.751
Compound_527	SCc1cccnc1	0.348	0.218	0.192	0.511	0.051	0.314	0.181	0.01	0.837	0.397	0.632
Compound_528	O=C1NC(=O)[C@@H](S1)Cc1ccc2c(c1)ccc(c2)OCc1ccccc1F	0.394	0.438	0.883	0.536	0.821	0.948	0.97	0.837	0.452	0.783	0.737
Compound_529	CN(CCO[C@@]1(C[C@@H]2C([C@@]1(C)CC2)(C)C)c1ccccc1)C	0.215	0.579	0.006	0.129	0.24	0.399	0.009	0.047	0.25	0.005	0.203
Compound_530	OC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C	0.028	0.041	0.003	0.164	0.125	0.01	0.01	0.046	0.049	0.001	0.124
Compound_531	Oc1cc2O/C(=C\c3cc(Br)c(c(c3O)Br)O)/C(=O)c2c(c1)O	0.83	0.557	0.757	0.698	0.686	0.753	0.988	0.529	0.338	0.985	0.976
Compound_532	O=C(Nc1cc(Cl)cc(c1)Cl)Nc1ccc(cc1)OC(C(=O)O)(C)C	0.391	0.632	0.672	0.687	0.908	0.608	0.596	0.073	0.415	0.079	0.506
Compound_533	NC1(CC1)P(=O)(O)O	0.105	0.237	0.009	0.247	0.245	0.085	0.316	0.001	0.596	0.011	0.168
Compound_534	SC[C@H](C(=O)O)Cc1ccccc1	0.199	0.142	0.057	0.205	0.195	0.181	0.99	0.191	0.382	0.003	0.093
Compound_535	Cc1ccc(cc1)C(=O)N(c1cc(sc1C(=O)O)c1ccccc1)C(C)C	0.352	0.674	0.39	0.534	0.54	0.768	0.66	0.308	0.425	0.683	0.206
Compound_536	CCCc1c(=O)[nH]c2c(c1SC1CCCCC1)cc(cc2)Cl	0.723	0.506	0.602	0.484	0.924	0.793	0.999	0.614	0.776	0.97	0.728
Compound_537	I[C@H]1CNC(=O)NC1=O	0.119	0.223	0.215	0.322	0.059	0.222	0.0	0.942	0.41	0.023	0.33
Compound_538	OC(=O)[C@H](CSCP(=O)(O)O)N	0.017	0.094	0.002	0.176	0.342	0.057	0.001	0.001	0.052	0.001	0.185
Compound_539	Br/C=C/c1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO	0.322	0.233	0.007	0.361	0.156	0.241	0.177	0.194	0.275	0.306	0.817
Compound_540	NCCCNCCCCNC(=O)[C@H](NC(=O)CCCCCCNC(=N)N)O	0.046	0.132	0.001	0.249	0.033	0.792	0.011	0.019	0.307	0.003	0.085
Compound_541	O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2	0.295	0.389	0.075	0.155	0.026	0.073	0.007	0.019	0.198	0.453	0.055
Compound_542	O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C	0.85	0.746	0.279	0.664	0.933	0.867	0.062	0.994	0.95	0.265	0.87
Compound_543	NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)O	0.017	0.29	0.008	0.104	0.084	0.016	0.001	0.003	0.33	0.023	0.181
Compound_544	O=C1c2c(NCCN(=O)(C)C)ccc(c2C(=O)c2c1c(O)ccc2O)NCCN(=O)(C)C	0.593	0.699	0.923	0.622	0.624	0.544	0.072	0.527	0.419	0.048	0.457
Compound_545	OC[C@H]1O[C@H](C(=CF)[C@@H]1O)n1ccc(nc1=O)N	0.849	0.203	0.035	0.49	0.315	0.13	0.021	0.23	0.152	0.001	0.906
Compound_546	F[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2	0.99	0.9	0.164	0.874	0.842	0.655	0.009	0.804	0.188	1.0	0.37
Compound_547	CCCN1C[C@H](C[C@H]2[C@H]1Cc1cccc(c1C2)O)NS(=O)(=O)N(CC)CC	0.317	0.579	0.712	0.41	0.065	0.428	0.022	0.06	0.258	0.848	0.304
Compound_548	COc1ccc2c(c1)c1nn(c3c1c([nH]2)c(cc3)N(=O)=O)CCCN(C)C	0.554	0.712	0.696	0.472	0.853	0.625	0.242	0.809	0.61	0.247	0.786
Compound_549	OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)O)C	0.641	0.487	0.335	0.312	0.833	0.607	0.243	0.29	0.339	0.945	0.187
Compound_550	Nc1ccn(c(=O)n1)[C@H]1CO[C@H](S1)CO	0.3	0.149	0.084	0.428	0.696	0.061	0.035	0.328	0.35	0.002	0.535
Compound_551	ONC(=O)C[C@H](C(=O)N[C@H](C(=O)NC)Cc1c[nH]c2c1cccc2)CC(C)C	0.515	0.613	0.988	0.377	0.358	0.655	0.428	0.778	0.376	0.505	0.601
Compound_552	O[C@@H]1CO[C@H](C[C@@H]1O)O[C@H]1C[C@@](N)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C	0.902	0.792	0.046	0.693	0.8	0.847	0.958	0.853	0.877	0.114	0.941
Compound_553	SC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc1ccccc1)C	0.1	0.42	0.047	0.296	0.323	0.278	0.208	0.064	0.301	0.004	0.07
Compound_554	CCOCCP(CCOCC)CCP(CCOCC)CCOCC	0.668	0.076	0.481	0.509	0.831	0.499	0.982	0.091	0.374	0.996	0.931
Compound_555	O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O	0.035	0.345	0.005	0.158	0.328	0.071	0.003	0.245	0.042	0.166	0.258
Compound_556	OC[C@@H]1[C@@H](CO)C[C@H]1n1cnc2c1nc(N)[nH]c2=O	0.274	0.369	0.018	0.25	0.26	0.622	0.007	0.017	0.12	0.0	0.446
Compound_557	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=N)N	0.161	0.336	0.139	0.6	0.058	0.45	0.007	0.52	0.109	0.005	0.816
Compound_558	OC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CNC2=O	0.581	0.874	0.725	0.722	0.724	0.898	0.973	0.236	0.243	0.01	0.918
Compound_559	COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2	0.218	0.653	0.626	0.479	0.073	0.806	0.171	0.423	0.41	0.051	0.256
Compound_560	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)SC1C[n+]2n(C1)cnc2)O	0.514	0.401	0.017	0.301	0.368	0.621	0.006	0.113	0.297	0.006	0.087
Compound_561	CCOc1cc(N)c(cc1C(=O)NC1CCN(CC1)C[C@H]1CCC=CC1)N(=O)=O	0.57	0.578	0.403	0.417	0.713	0.468	0.569	0.893	0.436	0.489	0.34
Compound_562	CCc1ccc(nc1)C(=O)COc1ccc(cc1)C[C@H]1SC(=O)NC1=O	0.301	0.324	0.749	0.568	0.24	0.725	0.45	0.95	0.2	0.088	0.641
Compound_563	C=CCN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)CC=C)Cc1ccccc1)O	0.179	0.465	0.09	0.613	0.366	0.338	0.019	0.946	0.221	0.057	0.261
Compound_564	N[C@@H]1CCCCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1	0.471	0.684	0.043	0.165	0.67	0.448	0.02	0.396	0.551	0.002	0.321
Compound_565	O=C1SC[C@H](N1)C(=O)O	0.012	0.372	0.058	0.182	0.184	0.007	0.003	0.786	0.05	0.018	0.135
Compound_566	CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C	0.131	0.54	0.295	0.3	0.411	0.539	0.113	0.476	0.419	0.002	0.069
Compound_567	OCC(N[C@H]1C[C@](O)(CO)[C@H]([C@@H]([C@H]1O)O)O)CO	0.025	0.39	0.007	0.3	0.097	0.087	0.001	0.76	0.237	0.018	0.104
Compound_568	O=C1NC(=O)[C@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N	0.567	0.493	0.791	0.288	0.063	0.413	0.821	0.021	0.476	0.148	0.5
Compound_569	CNC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C(=O)NO)CSc1cccs1)CC(C)C)Cc1ccccc1	0.484	0.488	0.632	0.425	0.513	0.608	0.172	0.233	0.415	0.553	0.543
Compound_570	OC(=O)C[C@@H]1C[C@H](NC1=O)COc1ccc(cc1)c1ccc(cc1)C(=N)N	0.248	0.488	0.047	0.328	0.152	0.606	0.761	0.826	0.411	0.259	0.192
Compound_571	CCOC(=O)c1ccc(cc1)OCCCC1CCN(CC1)c1ccc(nn1)C	0.341	0.7	0.833	0.611	0.404	0.787	0.076	0.84	0.573	0.056	0.429
Compound_572	CCCOc1cc(ccc1OC)[C@]1(C)CNC(=O)O1	0.174	0.541	0.75	0.434	0.112	0.152	0.055	0.742	0.311	0.051	0.377
Compound_573	O=N(=O)c1ccc(c(c1)OC1CCCCC1)NS(=O)(=O)C	0.425	0.542	0.424	0.455	0.098	0.599	0.973	0.381	0.432	0.635	0.708
Compound_574	C/C(=C\CC[C@]1(C)CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)\C	0.653	0.734	0.809	0.606	0.786	0.356	0.418	0.919	0.497	0.997	0.884
Compound_575	CCOC(=O)[C@@H](C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)CCC(=O)O)C	0.17	0.604	0.063	0.352	0.049	0.382	0.941	0.864	0.407	0.061	0.112
Compound_576	CCCCCNC(=O)c1coc(n1)[C@@H]1[C@H]2CC[C@@H]([C@@H]1Cc1ccccc1CCC(=O)O)O2	0.649	0.631	0.026	0.227	0.517	0.62	0.352	0.536	0.471	0.359	0.522
Compound_577	OC[C@H]([C@H]([C@@H]1O[C@@](O)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O	0.101	0.36	0.003	0.28	0.015	0.12	0.02	0.007	0.117	0.007	0.039
Compound_578	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cc(C#CC)c(=O)[nH]c1=O	0.587	0.193	0.008	0.324	0.088	0.536	0.037	0.087	0.19	0.071	0.702
Compound_579	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@@H]2N1C(=O)C(=O)N2)O	0.096	0.429	0.017	0.307	0.049	0.046	0.0	0.038	0.304	0.019	0.358
Compound_580	F[C@H]1C[C@H]1n1cc(C(=O)O)c(=O)c2c1c(Cl)c(N1C[C@H](C3(C1)CC3)N)c(c2)F	0.505	0.799	0.088	0.29	0.767	0.551	0.737	0.798	0.435	0.001	0.393
Compound_581	CCCc1c(OCCCSc2ccc(c(c2CCC)O)C(=O)C)ccc(c1OCCCC(=O)O)C(=O)C	0.579	0.682	0.347	0.485	0.924	0.756	0.958	0.1	0.456	0.923	0.579
Compound_582	O=C(Nc1ccccc1)/C=C/c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)O	0.505	0.663	0.812	0.681	0.887	0.655	0.993	0.186	0.646	0.876	0.841
Compound_583	CCOC(=O)COc1ccc2c(c1)C[C@H](CC2)NC[C@@H](c1cccc(c1)Cl)O	0.227	0.593	0.514	0.283	0.093	0.247	0.07	0.087	0.314	0.582	0.544
Compound_584	CCCC(=O)O[C@H]1CN2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O	0.334	0.385	0.029	0.153	0.058	0.023	0.006	0.022	0.206	0.222	0.041
Compound_585	COc1cccc(c1)CCc1ccccc1OC[C@@H](OC(=O)CCC(=O)O)CN(C)C	0.055	0.554	0.003	0.258	0.371	0.02	0.086	0.036	0.304	0.028	0.063
Compound_586	OC(=O)CCn1c2CC[C@H](Cc2c2c1cccc2)NS(=O)(=O)c1ccc(cc1)F	0.398	0.462	0.461	0.334	0.654	0.797	0.981	0.305	0.251	0.257	0.43
Compound_587	CCCCCCC(c1cc(O)c2c(c1)OC([C@@H]1[C@@H]2CC(=CC1)CO)(C)C)(C)C	0.701	0.618	0.082	0.563	0.853	0.883	0.188	0.738	0.629	0.839	0.922
Compound_588	C(NC[C@H]1COc2c(O1)cccc2)CCOc1ccc2c(c1)OCO2	0.072	0.642	0.634	0.338	0.702	0.393	0.264	0.065	0.366	0.731	0.306
Compound_589	Nc1[nH]c(=O)c2c(n1)n(CCCCC(P(=O)(O)O)(F)F)cn2	0.306	0.493	0.025	0.387	0.463	0.353	0.098	0.038	0.321	0.009	0.243
Compound_590	CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC	0.533	0.501	0.496	0.631	0.634	0.414	0.238	0.975	0.796	0.987	0.5
Compound_591	O[C@H]1CCN(C1)C[C@@H](N(C(=O)C(c1ccccc1)c1ccccc1)C)c1ccccc1	0.035	0.429	0.056	0.11	0.148	0.716	0.041	0.007	0.262	0.01	0.013
Compound_592	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cc(F)c(c5c4c(c3Cn1c2=O)[C@@H](N)CC5)C	0.901	0.824	0.323	0.67	0.624	0.825	0.729	0.951	0.403	0.162	0.674
Compound_593	CCCCCN(C(=O)[C@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC	0.048	0.375	0.57	0.247	0.06	0.246	0.009	0.711	0.389	0.245	0.137
Compound_594	CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)CC(C)C)C	0.103	0.123	0.897	0.374	0.152	0.06	0.004	0.127	0.406	0.085	0.409
Compound_595	OC[C@@H]1[C@@H](O)C[C@@]2([C@H]1C2)n1cc(C)c(=O)[nH]c1=O	0.297	0.538	0.002	0.268	0.337	0.457	0.041	0.002	0.17	0.006	0.778
Compound_596	OC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@]([C@H](C1)C)(C)c1cccc(c1)O	0.163	0.664	0.023	0.313	0.308	0.189	0.08	0.176	0.255	0.052	0.392
Compound_597	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@]2(O)c1ccoc1)C)C	0.66	0.888	0.006	0.526	0.86	0.745	0.873	0.17	0.417	0.861	0.719
Compound_598	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c2ccc(s2)Br)c(=O)[nH]c1=O	0.717	0.24	0.002	0.405	0.404	0.58	0.083	0.065	0.455	0.139	0.714
Compound_599	O=C1NCCc2c1cccc2C	0.208	0.503	0.513	0.307	-0.001	0.182	0.005	0.174	0.714	0.007	0.048
Compound_600	CCC(C(=O)O)(CC(=O)Nc1cccc(c1)/C=C/c1scc(n1)C1CCC1)CC	0.647	0.864	0.906	0.513	0.445	0.654	0.916	0.62	0.401	0.002	0.352
Compound_601	O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	0.119	0.478	0.278	0.509	0.04	0.376	0.059	0.628	0.229	0.957	0.384
Compound_602	Oc1ccc(cc1)C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=C2)C(=O)O	0.958	0.94	0.164	0.472	0.992	0.997	0.596	0.958	0.283	0.986	0.242
Compound_603	OP(=O)(C(P(=O)(O)O)(Cc1cnc2n1cccc2)O)O	0.132	0.417	0.011	0.21	0.306	0.591	0.005	0.029	0.716	0.036	0.168
Compound_604	COc1cc(/C=C/c2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC	0.505	0.622	0.229	0.464	0.23	0.422	0.008	0.195	0.482	0.458	0.444
Compound_605	COCC(=O)N(c1ccccc1F)[C@H]1CCN(C[C@H]1C)CCn1nnn(c1=O)CC	0.63	0.585	0.181	0.277	0.044	0.692	0.004	0.167	0.41	0.038	0.122
Compound_606	OC(=O)Cc1c(c2ccc(cc2)Cl)c(c2n1CC(C2)(C)C)c1ccccc1	0.123	0.568	0.349	0.382	0.828	0.591	0.684	0.214	0.37	0.27	0.608
Compound_607	NC(=N)SCCc1ccc(cc1)CCSC(=N)N	0.184	0.285	0.3	0.527	0.201	0.649	0.763	0.442	0.389	0.271	0.171
Compound_608	NC(=N)SCCc1cccc(c1)CCSC(=N)N	0.178	0.27	0.518	0.54	0.159	0.645	0.56	0.42	0.377	0.429	0.166
Compound_609	CC(SC(=N)N)C	0.196	0.121	0.312	0.452	0.052	0.137	0.074	0.527	0.371	0.561	0.411
Compound_610	C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)OCc1oc(=O)oc1C)[C@H]1CCCO1)O	0.676	0.579	0.003	0.378	0.641	0.499	0.511	0.356	0.342	0.921	0.579
Compound_611	OC[C@H]1O[C@H]([C@H]([C@@H]1O)C#N)n1ccc(nc1=O)N	0.893	0.128	0.014	0.389	0.449	0.165	0.01	0.258	0.351	0.001	0.937
Compound_612	OC(=O)[C@@H](NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N)CCCNC(=O)c1ccccc1C(=O)O	0.505	0.529	0.049	0.278	0.679	0.331	0.313	0.536	0.405	0.497	0.681
Compound_613	COc1cc(C)c(c(c1C)C)S(=O)(=O)N[C@H](C(=O)N[C@@H](C(=O)N1CCCCC1)Cc1ccc(cc1)C(=N)N)CC(=O)O	0.563	0.498	0.046	0.228	0.198	0.616	0.533	0.191	0.372	0.739	0.161
Compound_614	O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccc(cc1)C(=N)N	0.407	0.451	0.148	0.337	0.035	0.705	0.666	0.448	0.249	0.038	0.05
Compound_615	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc2c3c1ncnc3n(nc2N)C	0.609	0.876	0.849	0.562	0.286	0.589	0.004	0.888	0.554	0.056	0.877
Compound_616	CCOC(=O)[C@@H](N[C@H]1CS[C@@H](CN(C1=O)CC(=O)O)c1cccs1)CCc1ccccc1	0.505	0.549	0.108	0.231	0.428	0.437	0.102	0.045	0.246	0.556	0.37
Compound_617	Fc1ccc(c2c1CCC2)OC[C@@H]1CNCCO1	0.079	0.482	0.152	0.375	0.139	0.059	0.025	0.308	0.418	0.512	0.056
Compound_618	S[C@H](C(=O)N[C@H]1CCS[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)Cc1ccccc1	0.472	0.354	0.0	0.174	0.378	0.186	0.001	0.472	0.249	0.796	0.135
Compound_619	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)F	0.704	0.203	0.012	0.509	0.05	0.295	0.016	0.879	0.23	0.248	0.021
Compound_620	O=C(N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)NCc1ccccc1)Cc1ccccc1	0.114	0.556	0.012	0.232	0.235	0.091	0.173	0.019	0.226	0.029	0.248
Compound_621	c1ccc(cc1)C(c1ccccc1)OC1CCN(CC1)CCCc1nnn[nH]1	0.048	0.491	0.046	0.162	0.236	0.667	0.025	0.136	0.283	0.106	0.143
Compound_622	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCSCC1	0.55	0.521	0.13	0.285	0.355	0.423	0.057	0.39	0.367	0.013	0.067
Compound_623	CNc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccn2)c2c(N(C1=O)CC(=O)C(C)(C)C)cccc2	0.694	0.626	0.885	0.633	0.813	0.562	0.089	0.342	0.387	0.046	0.251
Compound_624	CC(C[C@@H](C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(=O)O)C	0.617	0.58	0.01	0.345	0.14	0.337	0.786	0.608	0.393	0.092	0.386
Compound_625	ONC(=O)C[C@H](C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O)CC(C)C	0.653	0.614	0.376	0.43	0.167	0.568	0.67	0.725	0.403	0.094	0.704
Compound_626	CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)I	0.21	0.636	0.724	0.516	0.241	0.657	0.022	0.839	0.425	0.248	0.59
Compound_627	ClCCN(C(=O)N(CC(=O)N)C)N=O	0.017	0.139	0.052	0.41	0.147	0.16	0.011	0.839	0.447	0.265	0.416
Compound_628	NC(=O)c1ccc(c2c1C[C@H](CO2)N(C1CCC1)C1CCC1)F	0.231	0.479	0.529	0.289	0.595	0.621	0.007	0.018	0.4	0.679	0.345
Compound_629	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC	0.404	0.794	0.676	0.335	0.118	0.521	0.064	0.501	0.388	0.343	0.785
Compound_630	CN(C[C@H]1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1ccccc31)C(=O)NC2=O)C	0.637	0.705	0.081	0.356	0.614	0.485	0.998	0.113	0.392	0.608	0.318
Compound_631	ClCCN(C(=O)NC[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O)O)N=O	0.089	0.341	0.012	0.289	0.168	0.395	0.002	0.602	0.501	0.036	0.286
Compound_632	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(c1O)C(=O)N	0.365	0.159	0.046	0.53	0.401	0.616	0.002	0.032	0.078	0.011	0.799
Compound_633	O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C	0.053	0.539	0.046	0.087	0.128	0.036	0.099	0.006	0.313	0.21	0.36
Compound_634	Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@]([C@H]1O)(O)C#C)CO	0.761	0.276	0.084	0.397	0.267	0.352	0.035	0.193	0.334	0.005	0.826
Compound_635	COc1ccnc(c1C)C[S@@](=O)c1nc2c([nH]1)ccc(c2)n1cccc1	0.373	0.575	0.993	0.469	0.592	0.658	0.928	0.362	0.432	0.179	0.235
Compound_636	OC[C@H]1CNC[C@H]([C@@H]1O)O	0.007	0.277	0.002	0.268	0.004	0.004	0.001	0.025	0.056	0.008	0.005
Compound_637	CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(O[C@@H]1N2C)C	0.656	0.747	0.362	0.56	0.817	0.837	0.667	0.977	0.422	0.091	0.802
Compound_638	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nccc2N	0.514	0.73	0.442	0.529	0.154	0.289	0.008	0.744	0.108	0.097	0.935
Compound_639	C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I	0.642	0.589	0.457	0.525	0.14	0.445	0.001	0.925	0.421	0.024	0.474
Compound_640	O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.878	0.978	0.018	0.72	0.898	0.831	0.006	0.919	0.058	0.97	0.349
Compound_641	CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3[C@H](NC1=O)O	0.657	0.731	0.323	0.478	0.727	0.664	0.935	0.393	0.258	0.054	0.735
Compound_642	O=Nc1c(OCC2CCCCC2)nc(nc1N)Nc1ccc(cc1)C(=O)N	0.703	0.594	0.846	0.541	0.671	0.702	0.54	0.171	0.606	0.174	0.684
Compound_643	CC(C(=O)COc1nc(N)nc2c1nc[nH]2)C	0.548	0.501	0.939	0.375	0.22	0.273	0.015	0.054	0.263	0.076	0.702
Compound_644	Clc1cccc(c1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.804	0.596	0.843	0.424	0.625	0.522	0.348	0.738	0.359	0.995	0.762
Compound_645	O=Nc1c(OCC2CCCCC2)nc(nc1N)N	0.534	0.472	0.813	0.631	0.432	0.529	0.033	0.545	0.787	0.239	0.591
Compound_646	OC(=O)CCc1c([nH]cc1C)C=C1C(=O)Nc2c1cccc2	0.515	0.712	0.542	0.366	0.232	0.647	0.448	0.053	0.409	0.083	0.402
Compound_647	O=C1N(CC[C@@H]1NS(=O)(=O)c1sc2c(c1)nccc2)Cc1[nH]c2c(c1)ccnc2	0.583	0.427	0.901	0.386	0.673	0.653	0.955	0.331	0.35	0.045	0.129
Compound_648	NCc1cccc(c1)c1ccc(cc1)C(=O)N[C@@H]([C@H](C(=O)OC)Cc1cccc(c1)C(=N)N)C	0.505	0.631	0.484	0.509	0.115	0.941	0.995	0.975	0.414	0.013	0.053
Compound_649	O=C(c1cc2c(n1Cc1cccc(c1)C(=N)N)ccc(c2)OCc1ccccc1)NCc1ccc(cc1)[N+](C)(C)C	0.733	0.637	0.924	0.54	0.885	0.91	0.999	0.754	0.564	0.13	0.317
Compound_650	OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1O)O)O	0.603	0.328	0.023	0.476	0.121	0.352	0.021	0.526	0.693	0.082	0.087
Compound_651	O=c1oc2CCCCCCc2c(c1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O	0.693	0.655	0.004	0.372	0.641	0.856	0.683	0.625	0.35	0.319	0.369
Compound_652	OC(=O)c1ccc(cc1)Cn1c(=O)c2cc(C#CCc3ccccc3)ccc2n(c1=O)C	0.533	0.586	0.057	0.405	0.829	0.909	0.943	0.2	0.218	0.005	0.204
Compound_653	COc1cc2nccc(c2cc1C(=O)N)Oc1ccc(c(c1)Cl)NC(=O)NC1CC1	0.689	0.529	0.913	0.532	0.817	0.704	0.957	0.101	0.609	0.038	0.485
Compound_654	CN1CCN(CC1)c1ccc2c(c1)[nH]c(n2)c1c(=O)[nH]c2c(c1N)c(F)ccc2	0.532	0.636	0.978	0.255	0.652	0.706	0.307	0.51	0.426	0.005	0.123
Compound_655	Clc1ccc(c(c1)Cl)C(=O)NS(=O)(=O)c1ccc(s1)Br	0.43	0.496	0.028	0.341	0.651	0.682	0.913	0.932	0.48	0.915	0.609
Compound_656	OC1CN(C1)CCCOCCc1ccc2c(c1)ccs2	0.108	0.439	0.506	0.197	0.473	0.403	0.12	0.073	0.335	0.283	0.24
Compound_657	OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O	0.432	0.506	0.432	0.557	0.947	0.717	0.74	0.12	0.218	0.783	0.417
Compound_658	Fc1ccc(cc1)C(c1ccc(cc1)F)(c1ccccc1)C(=O)N	0.347	0.553	0.168	0.342	0.539	0.778	0.961	0.009	0.517	0.439	0.648
Compound_659	O=C(C1CCNCC1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C	0.39	0.529	0.055	0.273	0.572	0.645	0.092	0.479	0.38	0.393	0.205
Compound_660	CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O	0.555	0.551	0.414	0.656	0.88	0.882	0.519	0.868	0.363	0.062	0.603
Compound_661	O=C1CC[C@@]2(N1)CC[C@@](NC2)(CO[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccccc1	0.596	0.661	0.017	0.246	0.219	0.369	0.132	0.07	0.348	0.037	0.377
Compound_662	N#Cc1cc(cc2c1cc(O)cc2)c1ccc(c(c1)F)O	0.976	0.601	0.94	0.72	0.99	0.816	0.973	0.994	0.824	0.898	0.987
Compound_663	Oc1ccc(cc1)c1oc2c(c1)cc(cc2)O	0.618	0.764	0.977	0.838	0.779	0.939	0.944	0.992	0.804	0.873	0.897
Compound_664	OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)C#C)F)F	0.557	0.618	0.997	0.594	0.762	0.806	0.509	0.796	0.337	0.047	0.673
Compound_665	OC[C@H]1O[C@H]([C@]([C@@H]1O)(C)O)n1ccc(nc1=O)N	0.761	0.346	0.013	0.392	0.178	0.04	0.031	0.092	0.173	0.003	0.854
Compound_666	NCc1c(N)nc(nc1c1ccc(cc1Cl)Cl)c1cc(OC)cc(c1)OC	0.528	0.524	0.953	0.79	0.967	0.811	0.567	0.536	0.738	0.095	0.271
Compound_667	CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)NC(=O)OCC1(CCC1)Cc1ccc(cc1)F	0.519	0.666	0.492	0.416	0.578	0.655	0.218	0.419	0.357	0.561	0.508
Compound_668	COCC(=O)NC/C=C/c1ccc2c(c1)c(ncn2)Nc1ccc(c(c1)C)Oc1ccc(nc1)C	0.58	0.593	0.779	0.571	0.414	0.593	0.843	0.958	0.412	0.023	0.297
Compound_669	C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C1CCCc2c1cccc2	0.696	0.474	0.934	0.496	0.666	0.478	0.995	0.929	0.833	0.959	0.844
Compound_670	COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc1cccc(c1)C	0.325	0.666	0.063	0.599	0.078	0.759	0.385	0.408	0.413	0.002	0.427
Compound_671	ONC(=O)[C@@H]1N(CCSC1(C)C)S(=O)(=O)c1ccc(cc1)OCC#CC	0.21	0.604	0.242	0.436	0.228	0.68	0.009	0.56	0.378	0.735	0.465
Compound_672	Fc1cc2CN(CCn3c2c(c1)c(c3)C1=C(C(=O)NC1=O)c1cnc2n1cccc2)C(=O)N1CCCCC1	0.672	0.639	0.502	0.381	0.784	0.541	0.99	0.692	0.635	0.14	0.289
Compound_673	OCCNS(=O)(=O)c1cc(ccc1Cl)c1sc(nc1C)NC(=O)C	0.272	0.518	0.126	0.37	0.449	0.677	0.306	0.184	0.313	0.112	0.278
Compound_674	Oc1ccc2c(c1)oc(n2)c1cccc2c1cccc2O	0.32	0.718	0.973	0.854	0.803	0.666	0.975	0.982	0.924	0.795	0.919
Compound_675	C=Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O	0.556	0.583	0.939	0.654	0.82	0.636	0.44	0.997	0.829	0.737	0.881
Compound_676	Cc1csc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C	0.53	0.523	0.889	0.551	0.377	0.694	0.042	0.872	0.548	0.027	0.26
Compound_677	CN1CCC(CC1)C(=O)c1cccc(n1)NC(=O)c1c(F)cc(cc1F)F	0.414	0.638	0.151	0.348	0.573	0.839	0.307	0.467	0.459	0.521	0.055
Compound_678	ONC(=O)c1cnc(nc1)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2	0.085	0.458	0.455	0.319	0.339	0.632	0.254	0.551	0.265	0.167	0.5
Compound_679	ONC(=O)[C@@H](C1CCOCC1)NS(=O)(=O)c1ccc(c(c1)C)F	0.447	0.503	0.36	0.249	0.044	0.742	0.001	0.028	0.346	0.75	0.56
Compound_680	ONC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C	0.118	0.487	0.646	0.468	0.067	0.44	0.005	0.008	0.357	0.052	0.385
Compound_681	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)c(CCc1ccncc1)c[nH]2	0.602	0.591	0.998	0.647	0.433	0.69	0.987	0.829	0.441	0.809	0.371
Compound_682	O=C(NC(=O)c1cc(F)c(cc1Cl)F)Nc1ccc(cc1OC(F)(F)F)C(=O)O	0.579	0.593	0.535	0.546	0.939	0.691	0.956	0.956	0.415	0.798	0.885
Compound_683	ONC(=O)/C=C/c1cccc(c1)S(=O)(=O)Nc1ccccc1	0.377	0.326	0.82	0.452	0.205	0.937	0.067	0.924	0.378	0.275	0.394
Compound_684	COc1ccc(cc1)CNC(=O)Nc1ncc(s1)N(=O)=O	0.374	0.583	0.85	0.45	0.227	0.69	0.009	0.071	0.649	0.023	0.475
Compound_685	N#CCC(=O)N1CC[C@H]([C@H](C1)N(c1ncnc2c1cc[nH]2)C)C	0.362	0.706	0.537	0.485	0.181	0.724	0.025	0.866	0.498	0.346	0.373
Compound_686	C1CN(C[C@H](C1)Oc1ccc(cc1)n1cncc1)Cc1ccc2c(c1)OCO2	0.197	0.7	0.636	0.297	0.561	0.64	0.014	0.489	0.263	0.507	0.49
Compound_687	COC(=O)N(c1c(N)nc(nc1N)c1nn(c2c1cccn2)Cc1ccccc1F)C	0.442	0.668	0.854	0.554	0.631	0.626	0.948	0.812	0.721	0.003	0.458
Compound_688	Cc1cn([C@@H]2O[C@@](C=C2)(CO)C#C)c(=O)[nH]c1=O	0.493	0.342	0.003	0.237	0.141	0.607	0.02	0.026	0.403	0.009	0.643
Compound_689	O=c1[nH]c(=Cc2nc[nH]c2C(C)(C)C)c(=O)[nH]/c/1=C\c1ccccc1	0.479	0.629	0.03	0.417	0.323	0.857	0.015	0.181	0.535	0.117	0.408
Compound_690	NC1CCN(CC1)c1cccc2c1nc(cc2)n1cnc2c1ccc(c2)OCC1(C)COC1	0.211	0.629	0.021	0.421	0.648	0.758	0.957	0.594	0.63	0.024	0.457
Compound_691	Brc1cnc2n1cc(cc2NCc1cncnc1)c1ccccc1	0.268	0.748	0.961	0.705	0.647	0.68	0.974	0.547	0.919	0.463	0.196
Compound_692	Cc1cnc2n1ccnc2NCc1ccncc1	0.168	0.707	0.263	0.506	0.398	0.668	0.002	0.011	0.677	0.082	0.439
Compound_693	COc1ccnc(c1)NC1CCN(CC1)C(=O)c1ccc(cc1)C#N	0.171	0.527	0.494	0.54	0.128	0.654	0.285	0.042	0.531	0.109	0.356
Compound_694	C[C@@H]1C[C@H]2CN1CCn1[nH]c3c(c1=O)cccc3c1nc3c(O2)cccc3[nH]c1=O	0.677	0.686	0.267	0.44	0.546	0.592	0.151	0.564	0.412	0.054	0.294
Compound_695	O=C(Nc1[nH]nc(c1)C1CC1)Cc1ccc2c(c1)cccc2	0.271	0.688	0.384	0.495	0.598	0.715	0.685	0.856	0.655	0.044	0.417
Compound_696	CCCCCS(=O)(=O)NC(=O)c1ccc2c(c1)n(Cc1ccc(cc1Cl)Cl)c(n2)C	0.528	0.601	0.485	0.46	0.695	0.829	0.575	0.883	0.39	0.678	0.332
Compound_697	CCN(Cc1ccc2c(c1)ccc(c2)COC(=O)Nc1ccc(cc1)C(=O)NO)CC	0.492	0.728	0.951	0.295	0.552	0.993	0.99	0.676	0.397	0.886	0.407
Compound_698	ONC(=O)CCCCCCC(=O)Nc1cccnc1	0.152	0.64	0.889	0.473	0.067	0.471	0.002	0.247	0.805	0.083	0.838
Compound_699	Oc1cc(O)c(cc1c1n[nH]cc1N1CCNCC1)Cl	0.219	0.623	0.126	0.365	0.666	0.654	0.003	0.724	0.484	0.006	0.334
Compound_700	ONC(=O)[C@H](N1CC[C@@](C1=O)(C)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)C	0.314	0.787	0.869	0.549	0.909	0.961	0.69	0.536	0.389	0.791	0.59
Compound_701	Fc1ccc(cc1C(=O)N1CCNCCC1)Cc1n[nH]c(=O)c2c1cccc2	0.456	0.562	0.417	0.22	0.309	0.727	0.39	0.41	0.63	0.001	0.072
Compound_702	ONC(=O)[C@H]1CC(=O)N(CN1S(=O)(=O)c1ccc(cc1)OC)Cc1ccccc1	0.423	0.378	0.432	0.445	0.16	0.602	0.033	0.132	0.35	0.153	0.444
Compound_703	ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl	0.428	0.551	0.913	0.513	0.391	0.81	0.051	0.36	0.397	0.655	0.5
Compound_704	O=N(=O)c1cn2c(n1)OC[C@H](C2)OCc1ccc(cc1)OC(F)(F)F	0.438	0.748	0.75	0.689	0.5	0.337	0.329	0.727	0.255	0.767	0.805
Compound_705	Nc1ccc(cc1)C1=NN(C(=O)C)[C@@H](Cc2c1cc1OCOc1c2)C	0.652	0.737	0.977	0.557	0.451	0.794	0.755	0.702	0.419	0.107	0.449
Compound_706	O=C(c1ccc(c(c1)Cl)F)N[C@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(=O)C	0.455	0.596	0.289	0.457	0.198	0.831	0.827	0.524	0.456	0.794	0.804
Compound_707	CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@](C2)(C)O	0.862	0.958	0.026	0.62	0.846	0.91	0.031	0.365	0.105	0.988	0.358
Compound_708	OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1c(NC(C)C)nc2c1cc(Cl)c(c2)Cl	0.441	0.604	0.413	0.532	0.276	0.524	0.027	0.934	0.04	0.485	0.774
Compound_709	CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCCO)OC	0.442	0.75	0.778	0.393	0.973	0.869	0.347	0.654	0.352	0.62	0.835
Compound_710	COC([C@@H](C(=O)O)Oc1nc(OC)cc(n1)OC)(c1ccccc1)c1ccccc1	0.569	0.628	0.195	0.311	0.599	0.145	0.851	0.036	0.22	0.042	0.352
Compound_711	CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O	0.053	0.038	0.272	0.373	0.028	0.489	0.004	0.129	0.626	0.51	0.133
Compound_712	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CCNC(C)C	0.903	0.809	0.133	0.319	0.542	0.789	0.151	0.604	0.374	0.812	0.867
Compound_713	CCC(C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1)(C)C	0.283	0.593	0.065	0.614	0.022	0.067	0.139	0.063	0.404	0.921	0.22
Compound_714	OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)N1CCC(CC1)c1ccccc1)Cc1c[nH]c2c1cccc2	0.335	0.421	0.152	0.19	0.542	0.624	0.996	0.549	0.125	0.405	0.249
Compound_715	OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F	0.717	0.648	0.3	0.417	0.777	0.627	0.996	0.785	0.369	0.064	0.339
Compound_716	O=C(/C=C/c1cccnc1)NCCCCC1CCN(CC1)C(=O)c1ccccc1	0.158	0.421	0.097	0.463	0.015	0.777	0.02	0.113	0.522	0.031	0.121
Compound_717	CC(NC(=O)C[C@H]1CCCN(c2c1cccc2)C(=O)c1ccc(cc1Cl)N1CCCC1)C	0.673	0.526	0.05	0.331	0.686	0.891	0.991	0.897	0.402	0.713	0.427
Compound_718	COc1cc2c(ncnc2cc1OC)Nc1cccc(c1)O	0.67	0.739	0.977	0.593	0.782	0.75	0.784	0.96	0.631	0.169	0.803
Compound_719	Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N	0.494	0.777	0.456	0.415	0.316	0.871	0.013	0.217	0.425	0.362	0.943
Compound_720	CC[N+](CCOc1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)(CC)CC	0.145	0.439	0.833	0.589	0.256	0.096	0.642	0.059	0.072	0.009	0.148
Compound_721	OC[C@H](COP(=O)(O)O)O	0.541	0.228	0.004	0.283	0.097	0.084	0.032	0.0	0.101	0.367	0.118
Compound_722	O=[S@](c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F	0.286	0.577	1.0	0.488	0.384	0.716	0.874	0.916	0.281	0.236	0.409
Compound_723	CO[C@@]1(NC(=O)[C@@H](c2ccc(cc2)O)C(=O)O)C(=O)N2[C@@H]1OCC(=C2C(=O)O)CSc1nnnn1C	0.56	0.436	0.014	0.093	0.272	0.478	0.382	0.492	0.061	0.169	0.379
Compound_724	O[C@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C	0.053	0.539	0.046	0.087	0.128	0.036	0.099	0.006	0.313	0.21	0.36
Compound_725	O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C	0.4	0.425	0.012	0.274	0.184	0.236	0.002	0.007	0.123	0.163	0.196
Compound_726	OC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(cc1)OCC=C(C)C	0.675	0.591	0.598	0.776	0.848	0.444	0.98	0.944	0.058	0.97	0.918
Compound_727	S[C@@H]([C@@H](C(=O)O)S)C(=O)O	0.086	0.165	0.022	0.15	0.19	0.109	0.503	0.708	0.627	0.041	0.67
Compound_728	O=C1N(Cc2ccccc2)[C@@H]2[C@H](N1Cc1ccccc1)C[S@@+]1[C@@H]2CCC1	0.197	0.601	0.144	0.574	0.5	0.652	0.087	0.214	0.362	0.753	0.289
Compound_729	CCNC(=O)COc1ccc(cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](C1CCCCC1)N)Cl	0.267	0.532	0.757	0.386	0.034	0.631	0.572	0.452	0.356	0.165	0.202
Compound_730	OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21	0.935	0.96	0.688	0.568	0.923	0.982	0.898	0.666	0.172	0.013	0.588
Compound_731	Nc1cccc(c1)CN1[C@H](Cc2ccccc2)[C@H](O)[C@H]([C@H](N(C1=O)Cc1cccc(c1)N)Cc1ccccc1)O	0.206	0.527	0.229	0.479	0.932	0.807	0.359	0.391	0.28	0.015	0.41
Compound_732	CCn1c2ncccc2c(=O)n(c2c1cc(cc2)N(=O)=O)C	0.595	0.55	0.859	0.597	0.289	0.322	0.005	0.222	0.561	0.1	0.409
Compound_733	CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N	0.306	0.715	0.582	0.421	0.4	0.642	0.094	0.748	0.977	0.118	0.652
Compound_734	CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1ncnc2N	0.359	0.664	0.928	0.424	0.401	0.674	0.025	0.922	0.322	0.848	0.475
Compound_735	CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1ncnc2N	0.438	0.708	0.614	0.505	0.455	0.724	0.081	0.794	0.8	0.773	0.745
Compound_736	CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N	0.41	0.652	0.56	0.499	0.524	0.69	0.127	0.784	0.856	0.354	0.668
Compound_737	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)nc([nH]2)C)C	0.505	0.598	0.874	0.241	0.428	0.491	0.292	0.528	0.401	0.045	0.207
Compound_738	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O	0.544	0.155	0.023	0.476	0.035	0.338	0.016	0.526	0.462	0.128	0.008
Compound_739	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.259	0.376	0.011	0.299	0.208	0.446	0.009	0.061	0.402	0.006	0.741
Compound_740	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.187	0.379	0.011	0.299	0.172	0.485	0.01	0.061	0.355	0.001	0.803
Compound_741	CNC(=O)c1cccc(c1)CN1[C@H](COc2ccccc2)[C@H](O)[C@H]([C@H](N(S1(=O)=O)Cc1ccccc1)COc1ccccc1)O	0.505	0.579	0.09	0.474	0.611	0.697	0.811	0.256	0.353	0.66	0.337
Compound_742	COc1cc(ccc1O)CN1N(Cc2ccccc2)C[C@H]([C@H](N(C1=O)Cc1ccc(c(c1)OC)O)Cc1ccccc1)O	0.423	0.448	0.049	0.567	0.75	0.659	0.074	0.24	0.298	0.136	0.278
Compound_743	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)CC1CC1	0.525	0.515	0.228	0.475	0.439	0.686	0.918	0.745	0.375	0.751	0.475
Compound_744	O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(C(=O)N([C@@H]1COc1ccccc1)Cc1ccccc1)Cc1ccccc1	0.162	0.41	0.081	0.564	0.791	0.642	0.492	0.133	0.375	0.87	0.529
Compound_745	COc1ccc(cc1Cc1nc2c([nH]1)nc(nc2N)F)OC	0.402	0.52	0.795	0.606	0.596	0.745	0.518	0.228	0.487	0.032	0.674
Compound_746	C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N	0.514	0.5	0.345	0.613	0.613	0.705	0.099	0.773	0.596	0.069	0.539
Compound_747	CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1nc(F)nc2N	0.39	0.596	0.89	0.489	0.552	0.683	0.037	0.925	0.313	0.884	0.479
Compound_748	O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.979	0.855	0.121	0.54	0.751	0.891	0.07	0.547	0.167	0.991	0.873
Compound_749	CC(=O)Nc1c(O)cc(cc1N(=O)=O)C(=O)O	0.622	0.214	0.117	0.322	0.662	0.303	0.436	0.836	0.442	0.923	0.574
Compound_750	OC(=O)CCc1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cccc2	0.615	0.708	0.254	0.305	0.51	0.667	0.956	0.053	0.409	0.08	0.442
Compound_751	OC(=O)[C@H]1CCCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N	0.47	0.382	0.113	0.209	0.272	0.58	0.531	0.722	0.253	0.241	0.091
Compound_752	O=C(Nc1snc(c1C(=O)N)OCc1c(F)cc(cc1F)Br)NCCCCN1CCCC1	0.481	0.477	0.018	0.302	0.521	0.652	0.633	0.181	0.453	0.014	0.45
Compound_753	Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)N1CCNCC1	0.333	0.485	0.0	0.184	0.138	0.532	0.003	0.007	0.297	0.01	0.11
Compound_754	N#Cc1ccccc1Cn1c(nc2c1c(=O)n(C)c(=O)n2C)N1CCC[C@H](C1)N	0.407	0.502	0.007	0.287	0.273	0.478	0.011	0.007	0.522	0.002	0.376
Compound_755	NCCCN([C@H](c1nc2snc(c2c(=O)n1Cc1ccccc1)C)C(C)C)C(=O)c1ccc(cc1)C	0.564	0.583	0.137	0.289	0.357	0.879	0.9	0.68	0.353	0.03	0.143
Compound_756	Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(N[C@H](C(=O)OC)C)Oc2ccccc2)O)c(=O)[nH]c1=O	0.59	0.549	0.005	0.421	0.367	0.406	0.02	0.157	0.329	0.082	0.453
Compound_757	CCN(CCN(C(=O)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)CC	0.505	0.556	0.182	0.329	0.868	0.689	0.818	0.919	0.405	0.042	0.331
Compound_758	CCCCc1nc(C)c(c(=O)n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)CC(=S)N(C)C	0.343	0.578	0.063	0.591	0.402	0.75	0.915	0.633	0.684	0.818	0.293
Compound_759	CONC(=O)Nc1ccc(cc1)c1sc2c(c1CN(Cc1ccccc1)C)c(=O)n(c(=O)n2Cc1c(F)cccc1F)c1ccccc1	0.679	0.582	0.957	0.577	0.84	0.774	0.999	0.223	0.489	0.077	0.5
Compound_760	SC[C@H]([C@@H](CS)O)O	0.359	0.195	0.051	0.383	0.196	0.2	0.87	0.038	0.65	0.222	0.232
Compound_761	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.036	0.337	0.008	0.244	0.012	0.06	0.002	0.094	0.253	0.016	0.019
Compound_762	OC(=O)/C=C(\C(=O)O)/C	0.681	0.145	0.063	0.22	0.231	0.003	0.923	0.074	0.65	0.705	0.899
Compound_763	OC[C@H]1O[C@H](O)C[C@H]([C@H]1O)O	0.633	0.232	0.062	0.468	0.035	0.338	0.016	0.384	0.152	0.156	0.002
Compound_764	OC[C@H](CS)O	0.285	0.223	0.051	0.388	0.174	0.3	0.87	0.035	0.295	0.105	0.292
Compound_765	OC(=O)C/C(=C/C(=O)O)/C(=O)O	0.799	0.116	0.055	0.11	0.237	0.021	0.89	0.059	0.698	0.034	0.442
Compound_766	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)N	0.038	0.355	0.007	0.343	0.011	0.112	0.001	0.32	0.125	0.009	0.067
Compound_767	CCCC[C@H](CO)O	0.721	0.186	0.05	0.548	0.045	0.051	0.922	0.035	0.088	0.413	0.189
Compound_768	C[C@@H](CBr)O	0.606	0.072	0.059	0.574	0.136	0.036	0.963	0.516	0.095	0.737	0.8
Compound_769	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(nc1=O)N	0.808	0.381	0.009	0.353	0.281	0.121	0.034	0.01	0.21	0.009	0.483
Compound_770	CSC[C@@H](C(=O)O)N	0.018	0.07	0.019	0.204	0.096	0.005	0.001	0.007	0.058	0.002	0.064
Compound_771	OC[C@H](C(=O)O)OP(=O)(O)O	0.349	0.137	0.003	0.188	0.085	0.084	0.034	0.012	0.039	0.014	0.151
Compound_772	OC(=O)[C@H](COP(=O)(O)O)N	0.069	0.086	0.003	0.184	0.093	0.042	0.001	0.001	0.11	0.0	0.066
Compound_773	NCc1c[nH]c2c1c(=O)nc([nH]2)N	0.374	0.563	0.53	0.4	0.105	0.685	0.003	0.364	0.429	0.002	0.378
Compound_774	CC(=O)OP(=O)(O)O	0.827	0.112	0.029	0.263	0.058	0.02	0.285	0.084	0.855	0.086	0.234
Compound_775	SCC[C@@H](CCCCC(=O)O)S	0.457	0.217	0.037	0.116	0.276	0.126	0.893	0.329	0.187	0.044	0.185
Compound_776	O=CCP(=O)(O)O	0.532	0.108	0.031	0.245	0.396	0.54	0.337	0.015	0.807	0.043	0.202
Compound_777	O=C(c1ccccc1)C/C=C/C(=O)C(=O)O	0.679	0.159	0.316	0.326	0.042	0.283	0.958	0.626	0.293	0.297	0.258
Compound_778	OC[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O	0.177	0.074	0.009	0.171	0.071	0.088	0.007	0.12	0.002	0.089	0.043
Compound_779	SCC[C@@H](CCCCC(=O)N)S	0.134	0.055	0.005	0.217	0.104	0.225	0.801	0.01	0.486	0.019	0.289
Compound_780	O[C@@H]([C@H](C(=O)O)O)COP(=O)(O)O	0.235	0.134	0.006	0.126	0.099	0.149	0.03	0.008	0.072	0.012	0.095
Compound_781	OC(=O)[C@@H](COP(=O)(O)O)O	0.431	0.155	0.012	0.142	0.085	0.084	0.034	0.007	0.062	0.009	0.121
Compound_782	O=C[C@@H](COP(=O)(O)O)O	0.532	0.156	0.005	0.274	0.093	0.363	0.396	0.002	0.377	0.007	0.17
Compound_783	NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS	0.037	0.073	0.0	0.184	0.238	0.256	0.008	0.01	0.321	0.009	0.117
Compound_784	C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O	0.608	0.384	0.061	0.239	0.309	0.554	0.292	0.971	0.428	0.666	0.5
Compound_785	O=CC[C@H](C(=O)O)N	0.011	0.041	0.02	0.135	0.052	0.104	0.002	0.01	0.164	0.0	0.062
Compound_786	O=C(OP(=O)(O)O)C[C@@H](C(=O)O)N	0.029	0.094	0.002	0.176	0.064	0.032	0.005	0.003	0.249	0.0	0.061
Compound_787	O[C@@H]([C@@H](C(=O)O)N)COP(=O)(O)O	0.018	0.134	0.0	0.16	0.076	0.059	0.001	0.001	0.077	0.001	0.067
Compound_788	O=C(N[C@H](C(=O)NCC(=O)O)CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@@H](C(=O)O)N	0.252	0.245	0.042	0.459	0.679	0.394	0.001	0.371	0.29	0.07	0.206
Compound_789	OCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.024	0.053	0.004	0.36	0.215	0.038	0.0	0.084	0.078	0.007	0.199
Compound_790	OCSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.024	0.053	0.004	0.36	0.215	0.038	0.0	0.084	0.078	0.007	0.199
Compound_791	OCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N	0.024	0.053	0.004	0.36	0.215	0.038	0.0	0.084	0.078	0.007	0.199
Compound_792	O[C@H]1[C@H](O)CC(=C[C@H]1OP(=O)(O)O)C(=O)O	0.559	0.386	0.009	0.195	0.355	0.141	0.06	0.609	0.204	0.351	0.148
Compound_793	CCCCOc1ccc(cc1)S(=O)(=O)N1C[C@H](C[C@@H]1C(=O)NO)NS(=O)(=O)C	0.227	0.448	0.396	0.381	0.154	0.594	0.028	0.188	0.4	0.027	0.409
Compound_794	N#Cc1ccc2cc1Oc1ccc3c(c1)c(ccc3)N1CC[C@@H](NCc3n(C2)cnc3)C1=O	0.556	0.481	0.709	0.508	0.648	0.725	0.912	0.63	0.567	0.031	0.423
Compound_795	CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)C)C=O	0.16	0.272	0.003	0.061	0.181	0.199	0.002	0.016	0.424	0.002	0.088
Compound_796	CC[C@@H]([C@H](C(=O)O)CNS(=O)(=O)c1ccc(cc1)N(=O)=O)C=O	0.364	0.261	0.006	0.103	0.202	0.345	0.001	0.488	0.323	0.003	0.38
Compound_797	CN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.32	0.418	0.01	0.226	0.311	0.6	0.002	0.028	0.488	0.071	0.091
Compound_798	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	0.463	0.395	0.799	0.383	0.027	0.191	0.007	0.205	0.415	0.472	0.505
Compound_799	O=C(Cc1ccc(cc1)I)NC[P@@H](=O)O	0.037	0.318	0.023	0.206	0.128	0.211	0.148	0.008	0.365	0.03	0.492
Compound_800	COCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.376	0.559	0.004	0.241	0.292	0.508	0.001	0.069	0.412	0.028	0.158
Compound_801	CN[C@@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.494	0.559	0.116	0.296	0.477	0.623	0.004	0.054	0.406	0.013	0.216
Compound_802	CN[C@H]1CN(c2cccc(c2)OC)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.494	0.559	0.116	0.296	0.477	0.623	0.004	0.054	0.406	0.013	0.216
Compound_803	CSC[C@H]1C(=S)Nc2c(N1C(=O)OC(C)C)cc(cc2)OC	0.455	0.515	0.306	0.583	0.257	0.716	0.004	0.575	0.511	0.391	0.309
Compound_804	O=CN[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C	0.025	0.143	0.052	0.299	0.092	0.158	0.001	0.039	0.387	0.138	0.307
Compound_805	O=C(C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)C	0.122	0.251	0.206	0.429	0.022	0.085	0.135	0.858	0.468	0.173	0.132
Compound_806	CCC(=O)c1ccc(c(c1O)[C@@H]1C[C@@H]1NC(=O)Nc1ccc(cn1)Br)F	0.567	0.538	0.083	0.352	0.458	0.67	0.095	0.084	0.386	0.084	0.41
Compound_807	O[C@@H](CNS(=O)(=O)c1ccccn1)CNC(=O)[C@@H](c1cccc(c1)c1ccccc1)CC(C)C	0.163	0.557	0.058	0.352	0.14	0.576	0.143	0.734	0.349	0.083	0.154
Compound_808	NCCCCNNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCC	0.565	0.402	0.219	0.303	0.059	0.696	0.71	0.028	0.399	0.079	0.299
Compound_809	CC(OC(=S)Nc1ccc(c(c1)C(=O)OC(C)C)Cl)C	0.672	0.563	0.743	0.447	0.425	0.804	0.853	0.232	0.753	0.979	0.264
Compound_810	O=C1N(C)c2c(C1=O)cc(cc2)S(=O)(=O)N1CCC[C@H]1COc1ccccc1	0.492	0.614	0.242	0.512	0.377	0.58	0.445	0.304	0.339	0.621	0.169
Compound_811	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[C@H](C(=O)O)Cc1ccc2c(c1)c(=O)nc([nH]2)N	0.309	0.563	0.118	0.207	0.648	0.613	0.899	0.164	0.364	0.029	0.399
Compound_812	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)[C@@H](C(=O)O)Cc1ccc2c(c1)c(=O)nc([nH]2)N	0.309	0.501	0.118	0.207	0.29	0.6	0.829	0.164	0.337	0.064	0.31
Compound_813	NCc1cccc(c1)C/N=C(\N)/C	0.212	0.313	0.048	0.475	0.004	0.123	0.001	0.016	0.511	0.034	0.036
Compound_814	C[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N	0.795	0.589	0.306	0.373	0.128	0.352	0.006	0.164	0.443	0.026	0.393
Compound_815	O[C@H]1C[C@@H](O[C@@H]1C)n1ccc(=O)[nH]c1=O	0.855	0.278	0.001	0.28	0.344	0.316	0.098	0.007	0.187	0.02	0.681
Compound_816	CC[n+]1c(C)c(C(=O)OC(C)C)c(c(c1C(=O)O)C(=O)O)c1ccccc1Cl	0.408	0.526	0.769	0.463	0.599	0.398	0.006	0.048	0.481	0.763	0.648
Compound_817	Nc1nc(N)c2c(n1)NC[C@H](N2)c1ccccc1	0.235	0.654	0.681	0.44	0.226	0.849	0.006	0.131	0.665	0.087	0.861
Compound_818	O[C@@H]1[C@H](COP(=O)(O)O)O[C@@H]([C@H]1O)COP(=O)(O)O	0.707	0.363	0.005	0.314	0.101	0.328	0.03	0.003	0.289	0.596	0.209
Compound_819	COc1cccc(c1)N1C=Cc2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.595	0.539	0.347	0.453	0.534	0.667	0.008	0.545	0.497	0.018	0.254
Compound_820	O=C(Cn1c(ncc(c1=O)NS(=O)(=O)C)c1ccc(cc1)N)N[C@H](C(=O)C(F)(F)F)C(C)C	0.287	0.405	0.339	0.556	0.344	0.703	0.081	0.441	0.403	0.476	0.404
Compound_821	IC[C@@H](C(=O)O)Cc1ccccc1	0.419	0.143	0.108	0.382	0.316	0.114	0.975	0.94	0.192	0.012	0.14
Compound_822	OC[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N	0.039	0.196	0.001	0.347	0.04	0.09	0.001	0.003	0.123	0.005	0.067
Compound_823	ONC(=O)[C@H](C(=O)O)CC(C)C	0.024	0.084	0.619	0.205	0.041	0.04	0.067	0.049	0.178	0.278	0.228
Compound_824	O=c1[nH]n(CCc2ccccc2)c(=O)c2c1cccc2	0.3	0.627	0.811	0.482	0.265	0.849	0.849	0.373	0.642	0.049	0.257
Compound_825	COc1cccc(c1)N1CCc2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.505	0.498	0.328	0.347	0.491	0.643	0.003	0.095	0.431	0.005	0.187
Compound_826	O[C@H]1CN(Cc2cccs2)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.484	0.403	0.008	0.206	0.548	0.667	0.003	0.041	0.421	0.015	0.143
Compound_827	COc1ccc(cc1)N1C[C@H](O)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.584	0.508	0.195	0.292	0.509	0.68	0.001	0.055	0.473	0.022	0.246
Compound_828	Nc1cc(N)c2c(c1)c(=O)[nH][nH]c2=O	0.234	0.603	0.969	0.54	0.184	0.646	0.31	0.371	0.883	0.011	0.765
Compound_829	OC(=O)CCCCC[C@H]([C@@H](N)C)CC(=O)O	0.049	0.044	0.28	0.109	0.031	0.011	0.002	0.01	0.082	0.015	0.033
Compound_830	O=CN1CCN(CC1)c1ccc(cc1)C[C@H]1C(=O)Nc2c1cccc2	0.31	0.648	0.312	0.465	0.251	0.834	0.533	0.737	0.456	0.079	0.148
Compound_831	CNS(=O)(=O)Nc1ccc(n(c1=O)CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1ccccc1	0.467	0.48	0.894	0.639	0.391	0.512	0.275	0.914	0.348	0.775	0.406
Compound_832	O=N(=O)c1cccc2c1[nH]nc2Br	0.793	0.416	0.991	0.51	0.67	0.629	0.905	0.982	0.752	0.926	0.882
Compound_833	Brc1c(Br)c(Br)c2c(c1Br)[nH]nn2	0.524	0.521	0.842	0.514	0.663	0.652	0.936	0.458	0.903	0.688	0.603
Compound_834	Oc1ccc(cc1SCC/C=C/P(=O)(O)O)F	0.513	0.473	0.606	0.468	0.75	0.51	0.65	0.547	0.728	0.976	0.461
Compound_835	O=C1N=c2c(=C1CNc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2	0.528	0.599	0.392	0.223	0.39	0.614	0.582	0.078	0.169	0.004	0.146
Compound_836	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(=O)O	0.166	0.306	0.05	0.124	0.2	0.27	0.065	0.017	0.402	0.014	0.125
Compound_837	O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C	0.952	0.704	0.99	0.576	0.905	0.966	0.316	0.997	0.952	0.849	0.706
Compound_838	O=C1C=Cc2c1cccc2N(=O)=O	0.926	0.493	0.924	0.655	0.258	0.131	0.978	0.985	0.626	0.998	0.937
Compound_839	OP(=O)(Oc1ccc(cc1)Cc1ccc(cc1)OP(=O)(O)O)O	0.695	0.648	0.426	0.381	0.699	0.411	0.99	0.006	0.642	0.541	0.573
Compound_840	SCNCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N	0.03	0.164	0.0	0.05	0.166	0.441	0.004	0.0	0.364	0.0	0.146
Compound_841	OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1CCCCCP(=O)(O)O)O)O)O	0.228	0.445	0.005	0.262	0.381	0.32	0.003	0.004	0.029	0.014	0.253
Compound_842	NC(=N)c1ccc2c(c1)[nH]cn2	0.358	0.623	0.593	0.451	0.208	0.798	0.012	0.419	0.32	0.421	0.478
Compound_843	OC[C@H]([C@H]([C@H](CNc1nc(O)[nH]c(=O)c1N=O)O)O)O	0.145	0.373	0.087	0.244	0.222	0.075	0.002	0.046	0.059	0.038	0.508
Compound_844	O=N(=O)c1cccc2c1nn(c2)C(=N)N	0.566	0.449	0.944	0.494	0.462	0.432	0.025	0.82	0.757	0.785	0.872
Compound_845	OCC1=Nc2c(N[C@@]1(C)CCc1ccccc1)nc([nH]c2=O)N	0.448	0.515	0.032	0.381	0.115	0.704	0.293	0.121	0.133	0.002	0.198
Compound_846	c1ccc(cc1)CNc1c2CCCCc2nc2c1cccc2	0.339	0.441	0.862	0.39	0.963	0.873	0.478	0.092	0.672	0.058	0.254
Compound_847	N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1)Cc1ccccc1	0.133	0.439	0.232	0.221	0.1	0.364	0.016	0.118	0.229	0.031	0.487
Compound_848	CCCOc1ccc(cc1Cl)CC(=O)O	0.076	0.21	0.446	0.548	0.893	0.477	0.928	0.272	0.381	0.731	0.191
Compound_849	OC(=O)Cn1c(=O)c2cccc3c2c(c1=O)ccc3	0.548	0.575	0.15	0.3	0.247	0.295	0.441	0.072	0.43	0.342	0.206
Compound_850	OC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	0.444	0.195	0.004	0.317	0.081	0.098	0.035	0.001	0.137	0.441	0.096
Compound_851	O=C(c1nc2c([nH]1)cc(cc2)C(=N)N)c1nc2c([nH]1)cc(cc2)C(=N)N	0.395	0.66	0.979	0.514	0.462	0.718	0.821	0.906	0.439	0.511	0.732
Compound_852	Oc1ccc(cc1)C(=O)N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(c(c1)O)C(=O)c1c(O)cccc1C(=O)O	0.505	0.629	0.122	0.452	0.839	0.841	0.912	0.384	0.463	0.187	0.21
Compound_853	CCCC[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N(C)C)CN(C=O)O	0.11	0.137	0.018	0.38	0.061	0.209	0.001	0.553	0.359	0.061	0.684
Compound_854	OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccccn1)c1ccc(cc1)Cl	0.055	0.49	0.128	0.153	0.295	0.168	0.017	0.004	0.279	0.129	0.243
Compound_855	NC(=N)c1ccc2c(c1)[nH]c(n2)C(c1nc2c([nH]1)cc(cc2)C(=N)N)(O)O	0.351	0.696	0.895	0.465	0.5	0.707	0.479	0.343	0.402	0.029	0.602
Compound_856	CN1CCC[C@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2	0.598	0.712	0.281	0.289	0.608	0.653	0.998	0.064	0.519	0.52	0.662
Compound_857	Cc1cccc(c1)[C@]12SCCN1C(=O)c1c2cccc1	0.505	0.684	0.2	0.474	0.195	0.452	0.885	0.021	0.439	0.133	0.221
Compound_858	COC(=O)[C@@H]1CS[C@]2(N1C(=O)c1c2cccc1)c1ccccc1	0.497	0.639	0.121	0.525	0.469	0.28	0.976	0.109	0.32	0.025	0.292
Compound_859	O[C@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O	0.633	0.637	0.065	0.393	0.388	0.89	0.968	0.458	0.456	0.434	0.347
Compound_860	O[C@@H]1[C@@H](CP(=O)(O)O)C[C@@](C[C@H]1O)(O)C(=O)O	0.198	0.292	0.003	0.121	0.533	0.528	0.018	0.023	0.108	0.048	0.056
Compound_861	O=C(c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.834	0.607	0.292	0.498	0.933	0.956	0.733	0.873	0.675	0.291	0.606
Compound_862	O=C(CC(=O)C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)NCCc1ccccn1	0.228	0.464	0.116	0.326	0.071	0.42	0.001	0.273	0.413	0.006	0.283
Compound_863	CC[C@](C(=O)O)(Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O[C@](C(=O)O)(CC)C)C	0.416	0.732	0.351	0.322	0.869	0.87	0.985	0.054	0.118	0.547	0.785
Compound_864	OC(=O)c1cccc2c1oc1c2cccc1C(=O)O	0.337	0.54	0.837	0.457	0.167	0.644	0.878	0.822	0.3	0.041	0.845
Compound_865	ONC(=O)c1ccc(c(c1)O)O	0.672	0.351	0.924	0.428	0.273	0.486	0.424	0.62	0.105	0.734	0.129
Compound_866	SC[C@H](C(=O)NCC(=O)O)Cc1ccccc1	0.018	0.227	0.007	0.203	0.083	0.112	0.012	0.034	0.182	0.005	0.062
Compound_867	CCSC(=Nc1ccc(cc1)C(F)(F)F)N	0.419	0.38	0.877	0.584	0.461	0.456	0.896	0.769	0.359	0.218	0.457
Compound_868	C=CC[C@H]([C@H]1CCC[C@@H]1O)C=O	0.82	0.352	0.089	0.588	0.508	0.432	0.79	0.978	0.057	0.869	0.269
Compound_869	OC(=O)C1=CCCNC1	0.028	0.261	0.048	0.153	0.17	0.017	0.003	0.112	0.244	0.002	0.038
Compound_870	OC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)c1ccccc1	0.279	0.493	0.126	0.334	0.565	0.276	0.54	0.252	0.322	0.055	0.17
Compound_871	CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)ccc(=O)[nH]3	0.548	0.556	0.01	0.203	0.174	0.255	0.03	0.047	0.456	0.0	0.216
Compound_872	Clc1ccc(c(c1)Cl)[C@@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1	0.053	0.769	0.891	0.723	0.893	0.85	0.02	0.993	0.413	0.961	0.416
Compound_873	OC(=O)[C@@H](CP(=O)(O)O)N	0.023	0.087	0.003	0.152	0.395	0.171	0.001	0.002	0.051	0.0	0.055
Compound_874	SC[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)CCC[C@@H](C(=O)O)N	0.03	0.046	0.001	0.239	0.102	0.061	0.001	0.008	0.363	0.006	0.06
Compound_875	OC(=O)[C@H](CCCN=C(S)N)N	0.005	0.145	0.005	0.154	0.045	0.047	0.0	0.001	0.208	0.003	0.084
Compound_876	Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C	0.347	0.559	0.333	0.393	0.33	0.629	0.152	0.345	0.389	0.134	0.219
Compound_877	FC(C(c1cccc(c1)[N+](C)(C)C)(O)O)(F)F	0.36	0.482	0.098	0.608	0.434	0.136	0.992	0.2	0.107	0.032	0.488
Compound_878	Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.709	0.602	0.771	0.344	0.315	0.28	0.008	0.043	0.485	0.98	0.841
Compound_879	NS(=O)(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.639	0.292	0.205	0.193	0.462	0.593	0.093	0.016	0.301	0.075	0.313
Compound_880	CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)Cl	0.302	0.415	0.179	0.337	0.227	0.706	0.024	0.454	0.415	0.715	0.521
Compound_881	CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C#N	0.319	0.425	0.213	0.38	0.194	0.684	0.016	0.752	0.273	0.643	0.617
Compound_882	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl	0.372	0.715	0.475	0.675	0.267	0.51	0.084	0.938	0.223	0.299	0.863
Compound_883	CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](CC(=O)NO)CC(C)C	0.368	0.444	0.673	0.444	0.055	0.544	0.004	0.167	0.387	0.175	0.28
Compound_884	ONC(=O)CC1(CCOCC1)S(=O)(=O)c1ccc(cc1)Oc1ccccc1	0.396	0.551	0.782	0.433	0.341	0.809	0.3	0.162	0.399	0.376	0.44
Compound_885	S[C@H](C(=O)O)Cc1ccc(cc1)I	0.433	0.275	0.309	0.291	0.383	0.295	0.998	0.151	0.437	0.021	0.061
Compound_886	ONC(=O)COP(=O)(O)O	0.35	0.138	0.239	0.254	0.044	0.08	0.042	0.006	0.316	0.006	0.292
Compound_887	OC(=O)c1cccc2c1Oc1c(N2c2cccc(c2)C(F)(F)F)cccc1C(=O)O	0.441	0.669	0.239	0.335	0.912	0.228	0.988	0.912	0.204	0.545	0.954
Compound_888	CC[N+](=C1C=CC(=C(c2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)c2ccc(cc2)N(CC)CC)C=C1)CC	0.733	0.503	0.793	0.706	0.809	0.644	0.976	0.995	0.434	0.843	0.243
Compound_889	O=C1N(CC[C@@H]1NS(=O)(=O)c1cc2c(s1)cccn2)Cc1cc(ccc1O)C(=N)N	0.581	0.458	0.611	0.473	0.548	0.687	0.076	0.641	0.367	0.036	0.111
Compound_890	C=C=CCNCCCCNCC=C=C	0.066	0.095	0.036	0.477	0.085	0.01	0.001	0.179	0.644	0.269	0.468
Compound_891	C/C(=C\CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CCC=C(C)C)\C	0.053	0.632	0.928	0.417	0.099	0.902	0.053	0.79	0.752	0.999	0.957
Compound_892	CC(=CCCC(=CCC1=C(C)C(=O)c2c(C1=O)cccc2)C)CC/C=C(/CCC=C(C)C)\C	0.053	0.632	0.928	0.417	0.099	0.902	0.053	0.79	0.752	0.999	0.957
Compound_893	O=C(NC12CC3CC(C2)CC(C1)C3)NCc1ccc(cc1)N=C(N)N	0.24	0.467	0.304	0.393	0.588	0.974	0.821	0.15	0.365	0.001	0.206
Compound_894	CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H](CC(=O)O)O)C	0.011	0.073	0.009	0.135	0.056	0.015	0.0	0.165	0.328	0.015	0.038
Compound_895	OC(=O)CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O	0.307	0.254	0.017	0.169	0.223	0.254	0.013	0.01	0.403	0.007	0.156
Compound_896	O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CC(C)C	0.135	0.159	0.296	0.361	0.011	0.307	0.01	0.068	0.679	0.374	0.086
Compound_897	CC(=O)N(CCOP(=O)(O)O)Br	0.254	0.111	0.099	0.447	0.05	0.055	0.076	0.689	0.565	0.098	0.521
Compound_898	NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	0.15	0.379	0.152	0.242	0.054	0.584	0.026	0.018	0.399	0.002	0.291
Compound_899	C[C@@H](C(=O)N[C@H](C(=O)N)C)NC(=O)OC(C)(C)C	0.02	0.103	0.007	0.228	0.049	0.021	0.001	0.049	0.35	0.14	0.255
Compound_900	NC(=Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)ccc(c2)C(=N)N)N	0.786	0.672	0.714	0.595	0.909	0.983	0.892	0.563	0.603	0.457	0.087
Compound_901	O=C(Cn1c(ncc(c1=O)N)c1ccccc1)N[C@@H]([C@H](c1nnc(o1)C(C)(C)C)O)C(C)C	0.485	0.487	0.374	0.421	0.199	0.351	0.049	0.848	0.403	0.498	0.453
Compound_902	CCCC[C@@H](C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(=O)=O)CC(C)C)OP(=O)(O)O	0.438	0.482	0.325	0.399	0.172	0.24	0.002	0.511	0.273	0.031	0.337
Compound_903	CCCC[C@@H]([P@](=O)(Oc1ccccc1)O)NC(=O)CCC(=O)O	0.195	0.374	0.065	0.237	0.366	0.155	0.001	0.023	0.449	0.05	0.089
Compound_904	CCCCCNC(=O)[C@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)N[C@H](C(=O)O)Cc1ccccc1	0.356	0.658	0.033	0.266	0.15	0.329	0.315	0.017	0.416	0.345	0.084
Compound_905	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)N(=O)=O)CC[C@@H](C(=O)O)N	0.19	0.214	0.037	0.423	0.554	0.157	0.001	0.089	0.19	0.076	0.124
Compound_906	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)N	0.085	0.178	0.055	0.383	0.134	0.036	0.001	0.007	0.103	0.01	0.111
Compound_907	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.043	0.089	0.007	0.472	0.376	0.036	0.0	0.01	0.308	0.027	0.083
Compound_908	O=C1Nc2c(/C/1=C/c1cc3c([nH]1)CCCC3)cc(cc2)S(=O)(=O)N(C)C	0.644	0.604	0.488	0.333	0.482	0.652	0.929	0.061	0.335	0.102	0.26
Compound_909	C[C@H](C[C@H](c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O	0.653	0.394	0.1	0.478	0.774	0.839	0.882	0.092	0.117	0.691	0.076
Compound_910	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.878	0.978	0.026	0.547	0.831	0.88	0.003	0.339	0.024	0.97	0.349
Compound_911	C[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Oc1ccccc1	0.098	0.28	0.001	0.128	0.184	0.061	0.013	0.02	0.146	0.115	0.074
Compound_912	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(F)c(=O)[nH]c1=O	0.77	0.368	0.003	0.267	0.297	0.198	0.075	0.005	0.312	0.14	0.431
Compound_913	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(F)nc2N	0.654	0.724	0.096	0.577	0.093	0.098	0.007	0.987	0.337	0.177	0.902
Compound_914	CNCc1ccccc1c1cccs1	0.505	0.531	0.568	0.667	0.099	0.461	0.038	0.853	0.86	0.198	0.056
Compound_915	Oc1cc(ccc1NS(=O)(=O)c1ccsc1C(=O)O)C(=O)O	0.3	0.34	0.125	0.362	0.472	0.695	0.362	0.204	0.365	0.034	0.222
Compound_916	OC(=O)c1sccc1S(=O)(=O)Nc1cccc(c1)N(=O)=O	0.375	0.324	0.385	0.415	0.313	0.678	0.038	0.229	0.392	0.013	0.492
Compound_917	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C	0.952	0.924	0.01	0.409	0.99	0.947	0.13	0.213	0.056	0.988	0.731
Compound_918	OC[C@H]1OC(=O)[C@@H]([C@H]([C@H]1O)O)O	0.477	0.139	0.018	0.434	0.073	0.139	0.005	0.327	0.058	0.154	0.01
Compound_919	COc1ccc2c(n1)c(Nc1cc(CN3CCCC3)c(c(c1)CN1CCCC1)O)c1c(n2)cc(cc1)Cl	0.615	0.521	0.723	0.343	0.907	0.844	0.92	0.768	0.736	0.656	0.5
Compound_920	c1ccc(cc1)c1ncc(s1)c1n[nH]cc1	0.534	0.708	0.996	0.71	0.571	0.691	0.17	0.379	0.864	0.496	0.374
Compound_921	O=N(=O)c1ccc(cc1)c1ccn[nH]1	0.683	0.425	0.977	0.657	0.725	0.653	0.109	0.726	0.622	0.74	0.922
Compound_922	CNCc1ccc2c(c1)c1ccccc1n2CC	0.647	0.643	0.804	0.41	0.73	0.884	0.844	0.265	0.391	0.875	0.495
Compound_923	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)CO[P@@](=O)(O)C	0.799	0.599	0.115	0.522	0.171	0.331	0.006	0.064	0.478	0.142	0.611
Compound_924	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.672	0.915	0.042	0.113	0.806	0.814	0.021	0.819	0.047	0.992	0.087
Compound_925	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)O)C	0.036	0.806	0.002	0.247	0.451	0.621	0.035	0.346	0.114	0.065	0.092
Compound_926	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C	0.063	0.747	0.002	0.205	0.321	0.653	0.018	0.526	0.368	0.335	0.407
Compound_927	Oc1ccc(cc1)C(=NNc1ccc(cc1N(=O)=O)N(=O)=O)c1ccc(cc1)O	0.911	0.714	0.913	0.686	0.928	0.725	0.974	0.956	0.576	0.978	0.991
Compound_928	CC(CN(C(=O)NC(C)(C)C)C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)N)Cc1ccccc1)O)C	0.83	0.558	0.137	0.495	0.872	0.647	0.072	0.539	0.384	0.723	0.33
Compound_929	COc1cc2CN(CCc3ccc(cc3)NC(=O)c3cccc4c3[nH]c3c(OC)cccc3c4=O)CCc2cc1OC	0.743	0.683	0.925	0.431	0.593	0.889	0.941	0.116	0.856	0.418	0.082
Compound_930	CC[C@H]1C(=O)Nc2c(N1C(=O)OC(C)C)cc(cc2)F	0.62	0.572	0.942	0.644	0.148	0.06	0.003	0.58	0.49	0.112	0.141
Compound_931	CCOc1cc2ncc(c(c2cc1NC(=O)/C=C/CN(C)C)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N	0.61	0.63	0.118	0.44	0.785	0.699	0.946	0.591	0.46	0.726	0.835
Compound_932	OCC1=C(C)C=C2C1=C(C)C1([C@@](C2=O)(C)O)CC1	0.951	0.646	0.123	0.623	0.642	0.613	0.48	0.459	0.459	0.22	0.174
Compound_933	NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)NC(=O)[C@@H]1C[C@H](CN1C(=O)C)O	0.514	0.537	0.798	0.427	0.399	0.714	0.012	0.698	0.329	0.015	0.279
Compound_934	O=C(c1ccccc1)C[n+]1csc(c1C)C	0.072	0.438	0.428	0.52	0.007	0.425	0.005	0.668	0.57	0.114	0.479
Compound_935	CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C	0.665	0.806	0.013	0.629	0.803	0.995	0.014	0.284	0.188	0.046	0.486
Compound_936	OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2	0.953	0.478	0.075	0.802	0.95	0.852	0.969	0.881	0.767	0.075	0.782
Compound_937	ClCCNP(=O)(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)NCCCl	0.299	0.435	0.037	0.372	0.347	0.317	0.001	0.233	0.528	0.167	0.08
Compound_938	CCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)N)C1CC1	0.476	0.598	0.198	0.634	0.706	0.672	0.978	0.813	0.416	0.764	0.546
Compound_939	CCOC(=O)[C@@H](CC1(CCCC1)C(=O)N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1	0.866	0.744	0.047	0.251	0.601	0.609	0.655	0.17	0.387	0.557	0.579
Compound_940	CCOC(=O)/C=C/[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	0.672	0.749	0.307	0.387	0.707	0.64	0.393	0.892	0.467	0.833	0.386
Compound_941	OC[C@@H]1OC[C@@H](O1)n1cnc2c1nc(N)nc2N	0.566	0.656	0.065	0.429	0.149	0.288	0.003	0.692	0.349	0.172	0.879
Compound_942	FCSC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.235	0.99	0.262	0.997	0.837	0.898	0.177	0.495	0.345	0.647	0.231
Compound_943	Fc1ccc(c(c1)F)[C@]1(CO[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N1CCN(C1=O)C(C)C)Cn1cncn1	0.52	0.794	0.718	0.716	0.702	0.744	0.971	0.994	0.41	0.107	0.399
Compound_944	COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)Cc1c[nH]cn1)NC(=O)CC(N)(C)C	0.698	0.629	0.033	0.431	0.271	0.716	0.249	0.421	0.392	0.451	0.412
Compound_945	OCC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.943	0.967	0.02	0.861	0.933	0.916	0.989	0.976	0.787	0.008	0.908
Compound_946	C#Cc1cccc(c1)c1cc(=O)n(c2c1cc(cc2)[C@@](c1cncn1C)(c1ccc(cc1)Cl)O)C	0.684	0.739	0.591	0.766	0.752	0.724	0.894	0.576	0.411	0.05	0.594
Compound_947	COC(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)NCCCC[C@H](N(S(=O)(=O)c1ccc(cc1)N)CC(C)C)CO	0.602	0.539	0.238	0.25	0.517	0.536	0.715	0.112	0.388	0.231	0.272
Compound_948	N#Cc1ccc2c(c1)CN([C@@H](CN2Cc1[nH]cnc1)Cc1ccccc1)S(=O)(=O)c1cccs1	0.571	0.417	0.065	0.403	0.646	0.662	0.95	0.343	0.436	0.152	0.379
Compound_949	CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(cn2)c2cccc(c2)F)[C@H](OC1=O)C	0.697	0.641	0.891	0.536	0.245	0.827	0.942	0.907	0.369	0.672	0.647
Compound_950	CC(C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](NC1=O)Cc1c[nH]c2c1cccc2)CC(=O)O)C(C)C)C	0.666	0.596	0.593	0.249	0.338	0.638	0.73	0.347	0.358	0.857	0.529
Compound_951	CNC(=O)c1ccc(c(c1)Nc1ncnc2c1cnn2c1ccccc1)C	0.525	0.755	0.949	0.382	0.486	0.735	0.832	0.552	0.776	0.036	0.297
Compound_952	COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(n3c1ncc3C)ccc(c2)Br	0.548	0.658	0.379	0.637	0.676	0.652	0.84	0.796	0.424	0.005	0.333
Compound_953	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)CC[C@]12C	0.912	1.0	0.014	0.792	0.726	0.866	0.012	0.208	0.038	0.017	0.056
Compound_954	O=C1N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1	0.29	0.508	0.527	0.152	0.567	0.678	0.073	0.974	0.468	0.342	0.1
Compound_955	N#C/C(=C\1/SC[C@H](S1)c1ccc(cc1Cl)Cl)/n1cncc1	0.952	0.866	0.81	0.856	0.81	0.741	0.09	0.8	0.532	0.369	0.087
Compound_956	O[C@H](COc1ccc(cc1)CCC(=O)OC[C@@H]1COC(O1)(C)C)CNCCNC(=O)N1CCOCC1	0.18	0.521	0.004	0.305	0.093	0.334	0.022	0.057	0.401	0.199	0.243
Compound_957	CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O	0.411	0.589	0.502	0.613	0.996	0.968	0.827	0.855	0.647	0.96	0.518
Compound_958	ClCCN(c1cc(C(=O)N)c(cc1N(=O)=O)N(=O)=O)CCCl	0.676	0.269	0.206	0.405	0.831	0.226	0.312	0.409	0.66	0.944	0.275
Compound_959	COc1ccc(cc1OC)S(=O)(=O)N1c2ccc(cc2[C@]([C@@H]1C(=O)N1CCC[C@H]1C(=O)N)(O)c1ccccc1Cl)Cl	0.759	0.605	0.786	0.388	0.763	0.668	0.812	0.048	0.297	0.044	0.275
Compound_960	OC[C@H]1O[C@@]2(NC(=S)NC2=O)[C@@H]([C@H]([C@@H]1O)O)O	0.148	0.449	0.02	0.385	0.084	0.397	0.021	0.035	0.305	0.084	0.553
Compound_961	NCC1(CC(=O)O)C[C@@H]([C@H](C1)C)C	0.027	0.384	0.01	0.113	0.123	0.048	0.001	0.011	0.038	0.0	0.023
Compound_962	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N/N=C/C1CCCCC1)nc2N	0.68	0.639	0.096	0.441	0.212	0.397	0.002	0.94	0.401	0.09	0.82
Compound_963	Oc1cccc(c1)C1=C2CCC(=C(c3cccc(c3)O)c3ccc([nH]3)C(=c3[nH]c(=C(c4[nH]c1cc4)c1cccc(c1)O)cc3)c1cccc(c1)O)N2	0.58	0.679	0.067	0.5	0.887	0.654	0.864	0.131	0.147	0.375	0.427
Compound_964	CC(C[C@@H](C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)NC(=O)c1cc2c(o1)cccc2)C	0.5	0.598	0.925	0.566	0.184	0.578	0.647	0.934	0.397	0.379	0.236
Compound_965	OCCCO[C@@H]1[C@H](O)CC(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)C(=C)[C@H]1O	0.881	0.98	0.027	0.722	0.946	0.942	0.665	0.956	0.185	0.667	0.765
Compound_966	CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OC(C)C)C	0.617	0.283	0.038	0.497	0.751	0.499	0.319	0.791	0.902	0.783	0.398
Compound_967	COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)Cc1ccccc1)O	0.321	0.31	0.0	0.337	0.021	0.052	0.007	0.376	0.379	0.173	0.042
Compound_968	O=C(N1CCC[C@](C1)(CCCN1CCC(CC1)(c1ccccc1)N(C(=O)C)C)c1ccc(c(c1)Cl)Cl)c1ccccc1	0.28	0.538	0.463	0.242	0.102	0.223	0.841	0.934	0.534	0.04	0.309
Compound_969	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)C)O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2	0.95	0.923	0.009	0.842	0.921	0.95	0.986	0.948	0.911	0.01	0.93
Compound_970	O=C(N1CCC(CC1)Cn1c(C)nc2c1ccnc2)/C=C(\c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/c1ccccc1	0.523	0.654	0.912	0.502	0.848	0.759	0.992	0.852	0.53	0.651	0.082
Compound_971	O=C(c1cccc(c1)N(=O)=O)Nc1cc(ccc1Oc1ccc(c(c1)C(=O)O)C(=O)O)NC(=O)c1cccc(c1)N(=O)=O	0.667	0.709	0.785	0.657	0.946	0.779	0.864	0.715	0.422	0.956	0.692
Compound_972	Fc1ccc(c(c1)C)[C@H]1CNCCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C	0.122	0.55	0.187	0.393	0.385	0.575	0.054	0.22	0.444	0.017	0.051
Compound_973	Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)O	0.186	0.522	0.173	0.345	0.617	0.633	0.029	0.011	0.427	0.154	0.244
Compound_974	O=C(CC(C(=O)O)(C)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C	0.788	0.977	0.086	0.372	0.966	0.804	0.145	0.842	0.531	0.98	0.821
Compound_975	NCc1c[nH]c(=S)n1[C@H]1CCc2c(C1)cc(cc2F)F	0.177	0.446	0.499	0.478	0.017	0.719	0.095	0.119	0.567	0.136	0.292
Compound_976	COC(=O)c1cnc2n1CCc1c(C2=C2CCN(CC2)CCc2ccc(cc2)OCc2ccc3c(n2)cccc3)cccc1	0.545	0.722	0.608	0.306	0.77	0.616	0.97	0.419	0.747	0.275	0.289
Compound_977	OC(=O)CCC(=O)Oc1c(cc(cc1C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C	0.107	0.568	0.051	0.393	0.687	0.684	0.808	0.185	0.475	0.467	0.5
Compound_978	CCCN1CC(=C(C1=O)c1ccc(cc1)C)c1ccc(cc1)S(=O)(=O)C	0.096	0.717	0.212	0.493	0.182	0.405	0.471	0.069	0.401	0.573	0.148
Compound_979	N#Cc1ccc(c(c1Cl)C)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O	0.395	0.476	0.068	0.584	0.856	0.399	0.262	0.352	0.427	0.025	0.332
Compound_980	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C	0.254	0.709	0.003	0.265	0.601	0.57	0.032	0.019	0.135	0.265	0.411
Compound_981	OC[C@H](CONC(=O)c1ccc(c(c1Nc1ccc(cc1F)I)F)F)O	0.496	0.558	0.961	0.681	0.718	0.561	0.454	0.789	0.347	0.571	0.74
Compound_982	CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CCNCC1	0.535	0.483	0.491	0.408	0.348	0.614	0.179	0.327	0.344	0.003	0.221
Compound_983	C/C(=C\Cn1c(=O)c2cccc(c2[nH]c2c1cc(O)cc2O)O)/CC/C=C(/CCC=C(C)C)\C	0.585	0.621	0.964	0.532	0.768	0.548	0.238	0.943	0.649	0.991	0.55
Compound_984	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.952	0.953	0.02	0.871	0.905	0.898	0.989	0.979	0.95	0.008	0.918
Compound_985	Cc1ccc(c(c1)C)Oc1ccccc1c1csc(n1)N=C1NCCCN1	0.351	0.551	0.69	0.593	0.363	0.93	0.685	0.69	0.411	0.021	0.186
Compound_986	CNC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCN1C(=O)N(C(C1=O)(C)C)C)S)CC(C)C	0.098	0.322	0.111	0.355	0.243	0.474	0.018	0.788	0.43	0.155	0.412
Compound_987	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C)c1ccnc(c1)c1[nH]nnn1	0.543	0.488	0.34	0.406	0.632	0.65	0.785	0.392	0.291	0.051	0.233
Compound_988	Clc1cccc(c1)[C@@H]1CCO[P@@](=O)(O1)COCCn1cnc2c1ncnc2N	0.524	0.709	0.76	0.514	0.686	0.621	0.181	0.481	0.447	0.414	0.563
Compound_989	O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)c(N)ccc2	0.161	0.511	0.098	0.222	0.074	0.077	0.046	0.015	0.36	0.045	0.552
Compound_990	C[C@H]1CNCCCN1S(=O)(=O)c1cccc2c1c(F)cnc2	0.247	0.477	0.158	0.339	0.172	0.577	0.004	0.457	0.253	0.015	0.337
Compound_991	O[C@H](C(=O)N1CSC([C@H]1C(=O)NCc1ccccc1C)(C)C)[C@@H](NC(=O)c1cccc(c1C)O)Cc1ccccc1	0.572	0.622	0.008	0.48	0.461	0.597	0.095	0.559	0.191	0.183	0.525
Compound_992	N[C@H]1CCCC[C@H]1Nc1ncc(c(n1)Nc1cccc(c1)C)C(=O)N	0.499	0.609	0.036	0.338	0.14	0.445	0.113	0.012	0.537	0.101	0.42
Compound_993	C[C@@H]1CN([C@H](CN1C(=O)c1ccc(cc1)C#N)C)C(=O)[C@](C(F)(F)F)(O)C	0.067	0.551	0.156	0.739	0.249	0.311	0.038	0.285	0.29	0.055	0.435
Compound_994	CCOc1ccc(cc1)c1cc(cn1c1ccc(cc1)S(=O)(=O)N)C	0.175	0.584	0.15	0.447	0.385	0.656	0.14	0.527	0.051	0.002	0.296
Compound_995	COc1cc(OC)cc(c1/C=C/S(=O)(=O)Cc1ccc(c(c1)NCC(=O)O)OC)OC	0.601	0.747	0.83	0.505	0.516	0.207	0.192	0.397	0.405	0.908	0.37
Compound_996	CCO[C@H](C(=O)O)Cc1ccc2c(c1)ccn2Cc1nc(oc1C)c1ccccc1Cl	0.39	0.667	0.968	0.569	0.662	0.62	0.982	0.77	0.087	0.352	0.718
Compound_997	Brc1cnc2nc1NCCCNS(=O)(=O)c1cc(N2)ccc1	0.498	0.296	0.051	0.163	0.404	0.647	0.001	0.323	0.284	0.058	0.415
Compound_998	CNC(=O)c1ccc2c(c1)ccc(c2)[C@@]1(O)CCn2c1cnc2	0.344	0.667	0.747	0.591	0.229	0.795	0.406	0.722	0.555	0.001	0.253
Compound_999	C=CC[N+]1(CCCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)CC)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)OC(=O)C)N1CCCCC1	0.436	0.717	0.109	0.383	0.721	0.574	0.046	0.833	0.183	0.969	0.55
Compound_1000	COc1cc(cc(c1OC)OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCc1cccnc1)CCCc1cccnc1	0.334	0.732	0.096	0.504	0.268	0.682	0.4	0.277	0.421	0.288	0.174