Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCCCCc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)C(C)C)CCN1CCOCC1	0.425	0.498	0.535	0.332	0.378	0.609	0.912	0.115	0.389	0.871	0.5
Compound_2	COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C	0.595	0.687	0.2	0.401	0.574	0.423	0.47	0.902	0.459	0.171	0.703
Compound_3	Cc1nc2c([nH]1)cc1c(c2)c(=O)[nH]c(n1)N	0.455	0.646	0.999	0.481	0.451	0.679	0.221	0.783	0.404	0.009	0.542
Compound_4	NC(=O)CN1C(=O)[C@@H](NC(=O)C2=CC3=C[C@@H](SC3=N2)Cl)Cc2c1cccc2	0.683	0.526	0.076	0.385	0.584	0.499	0.054	0.84	0.472	0.043	0.371
Compound_5	NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)cccc2)C	0.223	0.473	0.391	0.518	0.188	0.481	0.894	0.18	0.313	0.031	0.616
Compound_6	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O	0.113	0.208	0.0	0.4	0.277	0.245	0.002	0.036	0.215	0.09	0.188
Compound_7	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O	0.146	0.208	0.0	0.4	0.312	0.284	0.005	0.036	0.278	0.09	0.188
Compound_8	OCCOc1ccccc1c1ccc(c(c1F)F)F	0.517	0.396	0.973	0.717	0.607	0.297	0.936	0.735	0.29	0.878	0.578
Compound_9	CCCCCCCCCSC[C@@H](C(=O)O)N	0.168	0.069	0.015	0.247	0.369	0.017	0.003	0.011	0.312	0.153	0.095
Compound_10	CCCCCCCCCCCC(=O)NCCCN(=O)(C)C	0.294	0.265	0.006	0.319	0.015	0.301	0.452	0.1	0.416	0.013	0.44
Compound_11	SC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C(C)C)NCc1ccc(cc1)c1ccccc1	0.053	0.529	0.021	0.37	0.158	0.417	0.835	0.619	0.396	0.434	0.408
Compound_12	N[C@H](Cc1c[nH]c2c1cccc2)O	0.06	0.529	0.917	0.442	0.181	0.644	0.009	0.266	0.303	0.04	0.188
Compound_13	CCO[P@@](=O)(N(CC)CC)O	0.214	0.103	0.098	0.258	0.154	0.111	0.007	0.005	0.258	0.177	0.316
Compound_14	O[C@@H]1C[C@H](O[C@H]1CN1CCCC1)n1cc(C)c(=O)[nH]c1=O	0.512	0.354	0.002	0.128	0.113	0.04	0.01	0.004	0.115	0.062	0.472
Compound_15	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.401	0.175	0.017	0.517	0.095	0.098	0.31	0.126	0.741	0.745	0.072
Compound_16	Fc1ccc(cc1)c1c[nH]nc1c1ccnc(c1)F	0.415	0.585	0.899	0.606	0.712	0.695	0.445	0.151	0.727	0.023	0.394
Compound_17	CCCCCCCCCCOC(=O)S	0.952	0.121	0.039	0.403	0.155	0.242	0.998	0.032	0.83	0.997	0.718
Compound_18	CC(CO[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)C	0.154	0.562	0.005	0.254	0.061	0.291	0.007	0.896	0.416	0.479	0.06
Compound_19	COC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F	0.213	0.607	0.504	0.539	0.41	0.752	0.865	0.994	0.383	0.039	0.412
Compound_20	OC(=O)CCCCCCCCCCOC(=O)S	0.743	0.098	0.017	0.171	0.169	0.229	0.399	0.01	0.221	0.255	0.448
Compound_21	OC(=O)CCNC(=O)c1cc(cc(c1O)I)c1ccc(cc1F)F	0.173	0.515	0.092	0.333	0.455	0.748	0.715	0.525	0.355	0.038	0.115
Compound_22	OC(=O)C(=N)Cc1ccc(c(c1)O)O	0.759	0.201	0.013	0.231	0.477	0.13	0.74	0.372	0.155	0.025	0.012
Compound_23	CC[C@@H](O[P@@](=O)(Cl)C)COc1ccccc1	0.242	0.427	0.459	0.632	0.59	0.051	0.899	0.808	0.666	0.631	0.59
Compound_24	ONC(=O)[C@H]([C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)NC)CC(C)C)CNC(=O)c1nccs1	0.333	0.41	0.904	0.334	0.311	0.609	0.015	0.835	0.345	0.048	0.47
Compound_25	OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1cccc(c1)N	0.211	0.637	0.104	0.572	0.221	0.641	0.129	0.783	0.433	0.014	0.533
Compound_26	OC[C@@H](C[C@@H]([C@@H]([C@H](C(=O)C[P@@H](=O)O)C)O)C)C	0.414	0.149	0.005	0.195	0.525	0.346	0.932	0.018	0.041	0.282	0.383
Compound_27	OCCN(S(=O)(=O)c1ccc(cc1)c1ccccc1)CC(=O)NO	0.111	0.408	0.409	0.479	0.361	0.397	0.03	0.019	0.369	0.043	0.433
Compound_28	C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)Cc1ccccc1)O	0.041	0.177	0.007	0.371	0.006	0.01	0.001	0.082	0.276	0.012	0.02
Compound_29	C[C@@H](C[C@H](c1ccccc1)C)C[C@@H]1CCCCN1C	0.297	0.435	0.012	0.023	0.014	0.15	0.001	0.009	0.455	0.008	0.009
Compound_30	CC(C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1)C	0.302	0.378	0.024	0.236	0.434	0.607	0.296	0.086	0.355	0.047	0.11
Compound_31	NCCOC(=O)Cc1cccc2c1cccc2	0.065	0.492	0.262	0.543	0.047	0.082	0.777	0.027	0.124	0.15	0.142
Compound_32	COc1cccc(c1c1cc2cnc(nc2nc1N)N)OC	0.632	0.558	0.988	0.654	0.442	0.522	0.172	0.672	0.89	0.349	0.853
Compound_33	NOCCCCN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C=C)nc2c1ncnc2N)C	0.543	0.724	0.062	0.215	0.169	0.241	0.013	0.762	0.341	0.142	0.705
Compound_34	N=CC(=C)CCc1ccc(cc1)F	0.84	0.458	0.671	0.618	0.049	0.08	0.076	0.966	0.827	0.648	0.403
Compound_35	CSc1nc(NCCC(C)C)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.607	0.669	0.374	0.476	0.151	0.415	0.014	0.164	0.28	0.8	0.455
Compound_36	N[C@H](C(=O)C)COCc1ccccc1	0.036	0.269	0.463	0.443	0.019	0.037	0.004	0.006	0.364	0.028	0.045
Compound_37	O[C@@H]1O[C@@H]2CO[C@@](O[C@@H]2[C@@H]([C@H]1O)O)(C)C(=O)O	0.505	0.481	0.007	0.229	0.046	0.216	0.043	0.242	0.334	0.626	0.287
Compound_38	O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.839	0.599	0.063	0.564	0.269	0.623	0.008	0.052	0.463	0.038	0.473
Compound_39	CC(C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)c1noc(c1)C)C)C	0.513	0.69	0.652	0.416	0.707	0.672	0.133	0.924	0.42	0.836	0.41
Compound_40	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N=C(O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C	0.323	0.629	0.001	0.384	0.555	0.652	0.005	0.246	0.265	0.232	0.562
Compound_41	N[C@H](C(=O)OC(C)(C)C)CCC(=O)N	0.02	0.021	0.001	0.215	0.025	0.011	0.0	0.012	0.328	0.002	0.034
Compound_42	CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCC)CO[P@](=O)(OC[C@@H](CO)O)O	0.943	0.264	0.01	0.551	0.588	0.178	0.864	0.28	0.206	0.97	0.193
Compound_43	OC(=O)[C@H](Cc1c[nH]c2c1c(N)ccc2)N	0.244	0.568	0.578	0.263	0.448	0.607	0.139	0.138	0.049	0.003	0.347
Compound_44	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)CCCCCCCCCCCC	0.454	0.341	0.027	0.647	0.197	0.212	0.821	0.028	0.317	0.561	0.267
Compound_45	CC([C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(C(F)(F)F)(F)F)C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C	0.18	0.519	0.559	0.441	0.247	0.658	0.443	0.838	0.376	0.795	0.335
Compound_46	O=C1O[C@@H]2[C@@H]([C@@H]1C)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O	0.6	0.248	0.013	0.496	0.729	0.652	0.635	0.577	0.359	0.111	0.611
Compound_47	CCCC(=O)/C(=C/OP(=O)(O)O)/O	0.759	0.176	0.042	0.384	0.076	0.046	0.97	0.024	0.361	0.356	0.21
Compound_48	OC(=O)c1[nH]c(c(c1c1c[nH]c2c1cccc2Cl)c1c[nH]c2c1cccc2Cl)C(=O)O	0.532	0.445	0.307	0.491	0.754	0.652	0.989	0.157	0.684	0.238	0.92
Compound_49	N[C@@H](C[C@H]1C=Nc2c1cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2	0.484	0.715	0.91	0.61	0.338	0.626	0.942	0.628	0.358	0.254	0.924
Compound_50	CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O	0.133	0.48	0.225	0.352	0.208	0.623	0.065	0.489	0.032	0.036	0.262
Compound_51	O=C(OC(C)(C)C)NCCCCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O	0.179	0.579	0.057	0.24	0.221	0.652	0.37	0.64	0.306	0.067	0.493
Compound_52	OC(=O)[C@H](Cc1cc(/N=C/Cc2ccccc2)c(cc1O)O)N	0.285	0.712	0.074	0.305	0.833	0.668	0.063	0.03	0.208	0.116	0.078
Compound_53	CCOc1cc(C[C@H]2SC(=S)N(C2=O)CC(=O)O)c(c(c1O)Br)Br	0.406	0.516	0.029	0.575	0.707	0.652	0.548	0.898	0.414	0.939	0.367
Compound_54	C[C@H]1CNc2c(C1)cccc2S(=O)=O	0.104	0.308	0.6	0.301	0.238	0.216	0.001	0.04	0.435	0.477	0.111
Compound_55	OCCCOS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1cc(cc2)C(=N)N	0.726	0.508	0.923	0.625	0.418	0.865	0.658	0.678	0.344	0.017	0.566
Compound_56	OCCN(C1CCCC1)[C@@H](CNC(=O)c1cc2c([nH]1)ccc(c2)Cl)O	0.523	0.466	0.702	0.109	0.64	0.681	0.32	0.152	0.139	0.03	0.611
Compound_57	ONC(=O)N1C[C@@H]2O[C@H](C1)O[C@H]2C(=O)NCc1ccc(cc1)c1ccccc1	0.158	0.553	0.441	0.498	0.059	0.699	0.291	0.854	0.406	0.106	0.429
Compound_58	Nc1nc(N)c2c(n1)nc(cc2)C(CNC(=O)c1ccc(cc1)Oc1ccccc1)(C)C	0.517	0.516	0.32	0.374	0.813	0.905	0.638	0.982	0.764	0.005	0.399
Compound_59	NC(=O)c1cc2c(NCCc3c[nH]cn3)nc(nc2nc1N)C(C)(C)C	0.427	0.627	0.411	0.404	0.454	0.684	0.017	0.442	0.488	0.097	0.16
Compound_60	NC(=O)c1cc2c(nc1N)nc(nc2N1CCN(CC1)c1ncccn1)C(C)(C)C	0.318	0.635	0.008	0.252	0.704	0.648	0.132	0.2	0.38	0.552	0.42
Compound_61	COc1ccc(cc1)n1cnc2c1cc(cc2)c1nnc(o1)S	0.359	0.607	0.686	0.733	0.616	0.657	0.778	0.915	0.612	0.914	0.575
Compound_62	Cc1ccc(cc1)OCC[P@@H](=O)O	0.6	0.303	0.421	0.368	0.67	0.458	0.805	0.009	0.526	0.355	0.182
Compound_63	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1cccc2C	0.577	0.629	0.104	0.445	0.148	0.208	0.049	0.005	0.262	0.561	0.369
Compound_64	CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(cc1)NC(=O)C)N=C(N)N)C	0.576	0.739	0.124	0.544	0.705	0.697	0.865	0.42	0.409	0.2	0.295
Compound_65	COc1c(OC)cc(cc1OC)C(C#Cc1c(C)nc(nc1N)N)(C)C	0.499	0.531	0.184	0.452	0.629	0.663	0.047	0.069	0.574	0.034	0.603
Compound_66	N[C@H]1N[C@@H](N)[C@H]2[C@@H](N1)CC[C@@H](C2)CN1CC[C@@H]2[C@@H]1CCCC2	0.111	0.29	0.031	0.217	0.174	0.792	0.118	0.334	0.486	0.642	0.098
Compound_67	O=C(CN1[C@H](Cl)CN=C([C@@H]1O)NCCc1ccccn1)NCc1csc2c1cc(Cl)cc2	0.512	0.443	0.286	0.311	0.655	0.614	0.133	0.335	0.395	0.126	0.133
Compound_68	OCCCCC(CCCCO)CCO	0.928	0.171	0.176	0.529	0.135	0.102	0.942	0.271	0.077	0.29	0.284
Compound_69	C(CCn1cncc1)CCCn1cncc1	0.819	0.581	0.249	0.495	0.648	0.876	0.045	0.729	0.797	0.695	0.374
Compound_70	CCCSSC[C@@H](C=O)N	0.155	0.034	0.14	0.387	0.057	0.369	0.004	0.018	0.47	0.99	0.395
Compound_71	O=Cc1cc2n(c1NC(=C(CS(=O)=O)C=CC(=O)N)C(=O)O)cccc2	0.479	0.408	0.002	0.418	0.214	0.633	0.097	0.3	0.592	0.134	0.348
Compound_72	CCCCCCCCCCC1=C(O)C(=O)NC1=O	0.38	0.541	0.255	0.366	0.025	0.193	0.683	0.369	0.543	0.306	0.365
Compound_73	BrCCN(c1cc(C(=O)NCC(=O)C=O)c(cc1N(=O)=O)N(=O)=O)CCBr	0.516	0.313	0.65	0.354	0.648	0.467	0.02	0.968	0.455	0.387	0.263
Compound_74	O[C@H]1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.972	0.983	0.152	0.731	0.989	0.925	0.007	0.962	0.309	0.994	0.678
Compound_75	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N	0.505	0.159	0.009	0.2	0.292	0.657	0.031	0.1	0.389	0.051	0.379
Compound_76	CC[C@H](/C=C/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O)O	0.656	0.068	0.283	0.152	0.615	0.087	0.498	0.526	0.106	0.288	0.037
Compound_77	CCOC(=O)[C@H](Cc1ccc(c(c1)O)O)N	0.255	0.256	0.609	0.546	0.131	0.034	0.02	0.086	0.258	0.06	0.076
Compound_78	OC[C@@H]1O[C@@H](C[C@H]1OC(=O)[C@H](C(C)C)N)n1ccc(nc1=O)N	0.766	0.271	0.006	0.297	0.271	0.029	0.024	0.035	0.216	0.008	0.836
Compound_79	N#Cc1c[nH]c2c1cccc2C(=O)N1CCN(CC1)CCc1ccc(cc1)F	0.24	0.691	0.348	0.26	0.548	0.635	0.569	0.643	0.463	0.464	0.581
Compound_80	CCOC(=O)[C@H](CCC(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)OCC)CSCc1ccccc1)N	0.289	0.51	0.157	0.325	0.2	0.309	0.469	0.019	0.33	0.532	0.333
Compound_81	CCNCCS(=O)(=O)NC[C@]1(SC(=NN1C(=O)C(C)(C)C)NC(=O)C(C)(C)C)c1ccccc1	0.41	0.498	0.143	0.329	0.04	0.635	0.17	0.106	0.407	0.663	0.253
Compound_82	Fc1ccc(c(c1)C)[C@H]1C[C@H](CCN1C(=O)N([C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)C)N1CCN2[C@H](C1)CCC2=O	0.555	0.67	0.675	0.224	0.401	0.533	0.177	0.89	0.438	0.096	0.131
Compound_83	COc1ccccc1/C=C/C(=O)C(=O)O	0.617	0.228	0.413	0.472	0.045	0.063	0.638	0.304	0.166	0.872	0.271
Compound_84	O=c1cc(/C=N/OCCO/N=C/c2cccc(c2)C(=O)O)[nH]c(=O)[nH]1	0.333	0.434	0.025	0.293	0.222	0.697	0.041	0.083	0.63	0.174	0.59
Compound_85	N#Cc1ccc(cc1Cl)N1N=C2[C@@H]([C@@H]1C1CCCC1)CCc1c2ccc(c1)C(=O)O	0.706	0.542	0.198	0.449	0.969	0.803	0.9	0.952	0.526	0.827	0.854
Compound_86	COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@@]1(C)O)O)CO[P@](=O)(Oc1cccc2c1cccc2)N[C@H](C(=O)OCC(C)(C)C)C	0.687	0.755	0.97	0.614	0.546	0.64	0.919	0.418	0.427	0.695	0.68
Compound_87	CN([C@@H]1C[C@H]([C@@H](N1)C(=O)O)C)O	0.039	0.347	0.213	0.175	0.067	0.004	0.002	0.031	0.12	0.025	0.555
Compound_88	ON[C@@H]1C[C@H]([C@@H](N1)C(=O)O)C	0.034	0.365	0.117	0.2	0.055	0.003	0.001	0.03	0.174	0.048	0.285
Compound_89	NCCCCC/C(=C/CN)/SC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.611	0.561	0.086	0.487	0.29	0.46	0.041	0.804	0.417	0.015	0.391
Compound_90	CO[C@@H](c1ccc(cc1)CN1[C@H](COc2ccccc2)[C@H](O)[C@H]([C@H](N(S1(=O)=O)Cc1ccc(cc1)CO)COc1ccccc1)O)O	0.422	0.555	0.132	0.449	0.819	0.746	0.138	0.034	0.303	0.232	0.317
Compound_91	OC[C@@H](C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N	0.304	0.274	0.031	0.279	0.104	0.242	0.001	0.019	0.433	0.014	0.386
Compound_92	CCCC[C@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCCN)CNNC[C@@H](C(=O)N[C@H](C(=O)Nc1ccccc1)CCCCN)CCCC	0.364	0.554	0.232	0.466	0.341	0.822	0.106	0.105	0.364	0.129	0.453
Compound_93	O=C(c1ccc(cc1)F)C=CC(=C(C(=O)O)O)F	0.77	0.361	0.802	0.487	0.229	0.39	0.98	0.772	0.629	0.483	0.396
Compound_94	CSCC[C@@H](C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N	0.378	0.351	0.028	0.303	0.292	0.353	0.001	0.069	0.415	0.045	0.269
Compound_95	Fc1cnc(nc1)[C@@H](Nc1ncc(c(n1)Nc1[nH]nc(c1)C)Cl)C	0.411	0.671	0.295	0.383	0.57	0.663	0.057	0.266	0.511	0.051	0.265
Compound_96	CCNC(=S)Nc1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O	0.719	0.656	0.918	0.578	0.776	0.893	0.154	0.921	0.673	0.408	0.414
Compound_97	CSCCC(=O)C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC=O	0.428	0.472	0.325	0.583	0.272	0.814	0.016	0.653	0.467	0.098	0.229
Compound_98	NCCCN1CCN(CC1)CCCNC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)cc(c1)N(=O)=O	0.365	0.478	0.014	0.304	0.258	0.544	0.029	0.299	0.403	0.176	0.276
Compound_99	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC)CO[P@](=O)(OC[C@@H](CO)O)O	0.867	0.411	0.003	0.519	0.379	0.207	0.92	0.006	0.301	0.568	0.199
Compound_100	OC(=O)CN1C(=O)C(=Cc2ccc(cc2)O)N=C1[C@H]([C@H](O)C)N	0.395	0.259	0.011	0.276	0.081	0.171	0.001	0.098	0.442	0.008	0.188
Compound_101	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(O[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.938	0.639	0.038	0.648	0.231	0.611	0.008	0.05	0.462	0.102	0.5
Compound_102	O[C@@H](C[C@@H](C(=O)O)N)O[C@@H]([C@@H](C(=O)O)N)C	0.027	0.097	0.047	0.188	0.066	0.041	0.0	0.258	0.054	0.001	0.057
Compound_103	NCC1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O	0.221	0.245	0.005	0.263	0.203	0.256	0.0	0.023	0.429	0.014	0.188
Compound_104	NCCCC[C@@H](C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N	0.373	0.274	0.008	0.256	0.186	0.395	0.002	0.021	0.415	0.008	0.135
Compound_105	O[C@@H](C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N	0.079	0.132	0.152	0.226	0.167	0.027	0.002	0.197	0.221	0.002	0.161
Compound_106	O=Cc1cn([C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)c(=O)nc1N	0.354	0.381	0.002	0.376	0.081	0.334	0.007	0.007	0.297	0.01	0.396
Compound_107	OC(=O)CN1C(=O)C(=Cc2ccc(cc2)O)N=C1[C@H](CC(=O)O)N	0.314	0.29	0.005	0.296	0.119	0.173	0.0	0.031	0.401	0.028	0.326
Compound_108	OC[C@H]1O[C@H](Oc2cc(cc(c2)N(=O)=O)C(=O)NC(CN2CCOCC2)CN2CCOCC2)[C@@H]([C@H]([C@H]1O)O)O	0.389	0.448	0.1	0.418	0.333	0.554	0.032	0.213	0.39	0.53	0.25
Compound_109	CCCCO[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O	0.542	0.448	0.006	0.363	0.149	0.097	0.013	0.003	0.356	0.073	0.381
Compound_110	CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C/CCCCCC)CO[P@](=O)(OCCO)O	0.946	0.221	0.018	0.579	0.59	0.188	0.875	0.603	0.268	0.921	0.194
Compound_111	COC(=O)C[C@H](OC(=O)C[C@H](OC(=O)C[C@H](O)C)C)C	0.761	0.036	0.037	0.529	0.147	0.033	0.232	0.716	0.303	0.066	0.6
Compound_112	OC(=O)Cn1c(O)c(nc1[C@H](Cc1cnc[nH]1)N)C=C1C=CC(=O)C=C1	0.562	0.517	0.262	0.404	0.53	0.648	0.131	0.797	0.375	0.195	0.31
Compound_113	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)NC(=O)c1cc(OC)cc(c1)OC)n1cnc2c1ncnc2N[C@@H]1CCCc2c1cccc2	0.54	0.69	0.298	0.529	0.511	0.841	0.881	0.882	0.454	0.168	0.73
Compound_114	C/C(=C\CC/C(=C/CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C	0.053	0.632	0.928	0.417	0.155	0.917	0.053	0.79	0.752	0.999	0.957
Compound_115	N=C(SC[C@@H](C(=O)O)N)NCCC[C@@H](C(=O)O)N	0.03	0.091	0.012	0.143	0.107	0.127	0.0	0.017	0.279	0.005	0.107
Compound_116	O=C(N[C@H]([C@H](C[C@@]1(NC[C@H](C1=O)[C@@H]1[C@H](O[C@H](O)N)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1	0.729	0.694	0.002	0.348	0.543	0.795	0.284	0.038	0.289	0.039	0.702
Compound_117	NCCO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCC)COC(=O)CCCCCC/C=C/CC/C=C/CC/C=C/C)O	0.842	0.19	0.01	0.442	0.417	0.101	0.208	0.081	0.204	0.037	0.106
Compound_118	O[C@@H]1[C@H](CO[C@H]1n1cnc2c1ncnc2N)OP(=O)(O)O	0.707	0.629	0.26	0.523	0.122	0.29	0.003	0.039	0.485	0.083	0.42
Compound_119	OC(=O)CN1C(=O)C(=Cc2ccc(cc2)O)N=C1C(=N)CCC(=O)O	0.376	0.299	0.098	0.321	0.117	0.238	0.021	0.08	0.425	0.072	0.149
Compound_120	OC(=O)CN1C(=O)C(=Cc2c[nH]c3c2c(N)ccc3)N=C1[C@H]([C@H](O)C)N	0.536	0.504	0.212	0.281	0.415	0.639	0.163	0.217	0.399	0.032	0.529
Compound_121	COC(=O)[C@@H]1c2c([C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2	0.932	0.94	0.013	0.603	0.931	0.907	0.92	0.921	0.465	0.276	0.883
Compound_122	OCCCOP(=O)=O	0.557	0.148	0.132	0.51	0.058	0.06	0.042	0.215	0.119	0.66	0.261
Compound_123	NCCCC[C@@H](C(=O)N[C@H]([P@](=O)(N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)C)O)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	0.575	0.712	0.002	0.304	0.59	0.54	0.828	0.023	0.317	0.041	0.397
Compound_124	CC(=O)O[C@H]1[C@@H](O)O[C@@H]([C@H]1O)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O	0.799	0.59	0.087	0.607	0.278	0.632	0.026	0.108	0.496	0.043	0.531
Compound_125	C[C@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)CCOC[C@@H](COP(=O)(O)O)OCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C	0.931	0.186	0.165	0.384	0.265	0.158	0.986	0.026	0.159	0.728	0.349
Compound_126	OC[C@@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)COCC[C@@H](CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C	0.938	0.248	0.339	0.486	0.248	0.383	0.94	0.142	0.099	0.583	0.47
Compound_127	NCc1ccc[n+](c1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O	0.156	0.748	0.096	0.545	0.577	0.645	0.019	0.101	0.419	0.329	0.592
Compound_128	NOCC[S@@+](C[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)C	0.655	0.658	0.112	0.431	0.224	0.266	0.004	0.904	0.402	0.28	0.668
Compound_129	O=C[C@H](Cc1ncn(c1)c1nnn[nH]1)N	0.161	0.375	0.399	0.353	0.266	0.63	0.002	0.159	0.56	0.017	0.732
Compound_130	NCCCN1CCN(CC1)CCCNC(=O)c1cc(cc(c1)NC(=O)Cc1cccs1)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.569	0.486	0.021	0.439	0.489	0.66	0.067	0.243	0.416	0.04	0.53
Compound_131	O=Cc1cc2n(c1N[C@H]([C@@]([S@@](=O)O)(COC(=O)Cc1ccc(c(c1)O)O)C)C(=O)O)cccc2	0.431	0.702	0.004	0.295	0.59	0.631	0.159	0.067	0.271	0.133	0.53
Compound_132	C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C	0.99	0.183	0.852	0.686	0.5	0.266	0.97	0.956	0.988	0.994	0.66
Compound_133	CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.562	0.429	0.007	0.493	0.187	0.456	0.505	0.109	0.741	0.759	0.142
Compound_134	OC(=O)CN1C(=O)C(=Cc2c[nH]c3c2cccc3)N=C1[C@H]([C@H](O)C)N	0.515	0.444	0.145	0.323	0.239	0.643	0.244	0.258	0.408	0.023	0.399
Compound_135	NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1	0.725	0.585	0.001	0.202	0.313	0.822	0.893	0.09	0.462	0.262	0.267
Compound_136	OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=N#N)cc(c2)C(=O)NCCCO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O	0.157	0.521	0.003	0.356	0.016	0.819	0.066	0.057	0.528	0.203	0.098
Compound_137	CC(=O)Cc1cc[n+](cc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O	0.193	0.685	0.167	0.602	0.485	0.648	0.05	0.202	0.425	0.071	0.593
Compound_138	CO[C@@H]1[C@H](C)[C@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O	0.505	0.379	0.042	0.195	0.18	0.091	0.032	0.011	0.298	0.128	0.5
Compound_139	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OCCn1cncc1)n1cc(C)c(=O)[nH]c1=O	0.524	0.418	0.011	0.331	0.31	0.341	0.012	0.001	0.216	0.078	0.266
Compound_140	OC(=O)CCCCN(c1ccc(cc1)/C=C/c1ccc(cc1)N(=O)=O)C	0.711	0.535	0.324	0.412	0.453	0.492	0.832	0.761	0.33	0.521	0.475
Compound_141	O=C(N[C@@H]([C@H]1SCC(=C(N1)C(=O)O)/C=C/c1ccc(cc1N(=O)=O)N(=O)=O)C(=O)OC[C@@H](C(=O)O)N)Cc1cccs1	0.473	0.528	0.073	0.513	0.744	0.598	0.033	0.862	0.409	0.746	0.48
Compound_142	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H](N(c1ccc(cc1)Br)O)O)CC[C@@H](C(=O)O)N	0.207	0.351	0.077	0.391	0.482	0.652	0.001	0.013	0.268	0.384	0.548
Compound_143	OO[C@]1(Cc2ccc(cc2)O)N=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O	0.52	0.671	0.755	0.718	0.143	0.532	0.024	0.909	0.456	0.093	0.533
Compound_144	O[C@H]1C[C@@H](C[C@H]1COS(=O)(=O)N)n1ccc2c1ncnc2N[C@H]1CCc2c1cccc2	0.653	0.652	0.935	0.424	0.515	0.618	0.029	0.075	0.136	0.035	0.635
Compound_145	O[C@H]1C[C@H](O)C(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3C#CC#CC(O)(C)C)C)C1	0.916	1.0	0.648	0.722	0.892	0.985	0.356	0.987	0.467	0.99	0.714
Compound_146	O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)Cn1c2cc(C)c(cc2[n+](c2c1nc(O)nc2=O)S(=O)(=O)O)C	0.533	0.438	0.018	0.36	0.294	0.499	0.032	0.056	0.111	0.199	0.549
Compound_147	Clc1ccc(cc1)/C=C/S(=O)(=O)N1CCN(CC1)CC1CCN(CC1)c1ccncc1	0.13	0.528	0.485	0.361	0.448	0.646	0.032	0.735	0.34	0.413	0.371
Compound_148	Cc1ccc2c(c1)C(=O)[C@@]1(C2=O)O[C@H]([C@H]([C@H]1C(=O)O)C(=O)Nc1ccc(cc1)c1nnsc1)c1ccc(c(c1)Cl)Cl	0.703	0.668	0.649	0.645	0.659	0.691	0.995	0.26	0.424	0.812	0.652
Compound_149	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO	0.392	0.49	0.054	0.464	0.077	0.378	0.794	0.054	0.362	0.202	0.462
Compound_150	OC(=O)C[C@H](N(C(=O)c1cc(ccc1NS(=O)(=O)c1ccc2c(c1)cccc2)OS(=O)(=O)c1ccc2c(c1)cccc2)C)C(=O)O	0.44	0.518	0.173	0.361	0.845	0.706	0.822	0.456	0.33	0.218	0.53
Compound_151	N[C@@H]1N[C@H](N)[C@@H](C(=O)N1)CCC[C@@H](C(C(F)(F)F)(O)O)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O	0.206	0.407	0.003	0.215	0.27	0.404	0.022	0.06	0.358	0.152	0.164
Compound_152	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(=O)[nH]c1=O	0.585	0.569	0.01	0.416	0.495	0.662	0.003	0.004	0.261	0.009	0.642
Compound_153	CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)N(C)C)O)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O	0.905	0.94	0.045	0.57	0.899	0.939	0.925	0.961	0.574	0.276	0.883
Compound_154	CCCCn1ccc(c(c1=O)Cl)N1CCC(CC1)c1ccccc1	0.486	0.496	0.191	0.473	0.659	0.639	0.154	0.69	0.763	0.053	0.308
Compound_155	OC[C@H]1O[C@@H](c2ccc(c(c2)Cc2ccc(cc2)OCCOC2CC2)Cl)[C@@H]([C@H]([C@@H]1O)O)O	0.511	0.534	0.622	0.557	0.971	0.769	0.033	0.625	0.465	0.473	0.792
Compound_156	NCC[C@H](c1cccc(c1)OCC1CCCCC1)O	0.106	0.378	0.023	0.221	0.259	0.292	0.047	0.015	0.123	0.014	0.079
Compound_157	O=C(N1CCN(CC1)Cc1sc2c(c1C)nc(nc2N1CCOCC1)c1cnc(nc1)N)[C@@H](O)C	0.43	0.63	0.852	0.406	0.684	0.651	0.08	0.746	0.39	0.061	0.647
Compound_158	O1CCN(CC1)CCOc1ccc(cc1)C1CCC2(CC1)OOC1(O2)C2CC3CC1CC(C2)C3	0.535	0.555	0.04	0.446	0.829	0.761	0.357	0.581	0.346	0.676	0.311
Compound_159	CNC(=O)c1cccc(c1)c1ccc2c(n1)nc(nc2N1CCOC[C@@H]1C)N1CCOC[C@@H]1C	0.615	0.729	0.562	0.555	0.851	0.654	0.828	0.625	0.493	0.834	0.597
Compound_160	C/C(=C\CC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C)/CC/C=C(/CCC=C(C)C)\C	0.858	0.475	0.386	0.477	0.372	0.404	0.969	0.895	0.261	0.984	0.706
Compound_161	OC[C@@H](c1ccccc1)NC(=O)[C@H](c1cccc(c1)Cn1c2ccccc2c2c1nc(C)cc2C)C1CCCC1	0.452	0.441	0.29	0.538	0.723	0.918	0.985	0.418	0.36	0.062	0.093
Compound_162	O=C1NC(=O)[C@@](N1)(C)CS(=O)(=O)N1CCC(CC1)Oc1ccc(cn1)Cl	0.262	0.566	0.202	0.361	0.147	0.576	0.015	0.607	0.384	0.944	0.332
Compound_163	Cc1ncn(c1)c1cc(NC(=O)c2ccc(c(c2)Nc2nccc(n2)c2nccnc2)C)cc(c1)C(F)(F)F	0.619	0.714	0.616	0.6	0.698	0.585	0.986	0.74	0.523	0.005	0.651
Compound_164	Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)C(=O)N1CC(C1)(O)[C@@H]1CCCCN1	0.409	0.551	0.441	0.389	0.636	0.467	0.227	0.652	0.371	0.014	0.418
Compound_165	Cn1ncc(c1)c1cnn2c1nc([C@@H]1CCCNC1)c(c2N)Br	0.41	0.665	0.01	0.544	0.574	0.652	0.012	0.363	0.48	0.027	0.097
Compound_166	C/C(=C\CC/C(=C/CCC(=CCC1=C(C)C(=O)c2c(C1=O)cccc2)C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C	0.053	0.632	0.928	0.417	0.155	0.917	0.053	0.79	0.752	0.999	0.957
Compound_167	OCCn1ncc(c1)c1cnc(c2c1scc2c1ccc(cc1)NC(=O)Nc1cccc(c1)F)N	0.583	0.556	0.96	0.724	0.714	0.669	0.982	0.433	0.541	0.003	0.314
Compound_168	C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C	0.505	0.599	0.854	0.277	0.287	0.62	0.013	0.826	0.435	0.311	0.31
Compound_169	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1cc(nn1c1ccc2c(c1)cccn2)C(C)(C)C	0.673	0.704	0.98	0.534	0.736	0.694	0.983	0.937	0.677	0.682	0.67
Compound_170	COc1ccccc1C=NOCCC(=O)O	0.386	0.297	0.184	0.299	0.084	0.07	0.307	0.01	0.27	0.026	0.235
Compound_171	OC[C@H]1O[C@H](Oc2ccc(cc2)[C@@H](C(=O)O)N)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O	0.223	0.51	0.109	0.402	0.129	0.499	0.006	0.014	0.241	0.165	0.22
Compound_172	CCN(CCN1CCc2c(C1=O)c(C)c([nH]2)C=C1C(=O)Nc2c1cc(F)cc2)CC	0.677	0.608	0.492	0.257	0.458	0.65	0.077	0.609	0.478	0.98	0.343
Compound_173	O[C@@H](CN1CCCc2c(C1=O)c(C)c([nH]2)C=C1C(=O)Nc2c1cc(F)cc2)CN1CCOCC1	0.737	0.67	0.49	0.276	0.667	0.624	0.018	0.575	0.337	0.947	0.469
Compound_174	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)N/C(=N/O)/[C@@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.17	0.718	0.011	0.336	0.153	0.42	0.003	0.037	0.377	0.38	0.344
Compound_175	O=C(c1cc2c(o1)cccc2)N[C@@H]1C2CCN([C@H]1Cc1cccnc1)CC2	0.271	0.513	0.952	0.313	0.028	0.368	0.483	0.495	0.342	0.404	0.194
Compound_176	O=C(Nc1ccncc1)Nc1ccc(cc1)c1nc(nc(n1)N1[C@@H]2COC[C@H]1CC2)N1CCOCC1	0.334	0.57	0.286	0.62	0.761	0.65	0.736	0.851	0.56	0.552	0.551
Compound_177	CCC(/C=C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=C/C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O	0.895	0.99	0.478	0.777	0.941	0.946	0.362	0.993	0.433	0.996	0.946
Compound_178	N#C/C=C/c1cc(C)cc(c1)[P@@](=O)(c1c([nH]c2c1cc(Cl)cc2)C(=O)N)OC	0.564	0.63	0.719	0.471	0.789	0.646	0.998	0.164	0.838	0.781	0.82
Compound_179	Nc1ncc(cn1)c1nc(nc2c1CCN2S(=O)(=O)C)N1CCOCC1	0.336	0.689	0.338	0.517	0.1	0.568	0.002	0.799	0.363	0.027	0.516
Compound_180	N#Cc1ccc(cc1)c1nnc(o1)[C@@H]([C@@H](O)C)Nc1ccc(c(c1C)Cl)C#N	0.398	0.689	0.664	0.661	0.738	0.628	0.863	0.846	0.49	0.788	0.838
Compound_181	O=C(N1CCC(=Cc2cccc(c2)Oc2ccc(cn2)C(F)(F)F)CC1)Nc1cccnn1	0.558	0.59	0.106	0.559	0.423	0.648	0.601	0.918	0.379	0.154	0.311
Compound_182	OC(=O)CCc1ccc(n1c1ccc(cc1C)C(=O)N)c1ccc(cc1)n1cncc1	0.261	0.508	0.078	0.343	0.428	0.772	0.997	0.143	0.285	0.004	0.116
Compound_183	CCc1cc2C(=O)c3c4ccc(cc4[nH]c3C(c2cc1N1CCC(CC1)N1CCOCC1)(C)C)C#N	0.661	0.708	0.028	0.397	0.868	0.665	0.981	0.476	0.633	0.926	0.87
Compound_184	N#Cc1ccc2c(c1)c1C[C@@H](Cc1n2Cc1ccccn1)NC(=O)OC(C)C	0.591	0.699	0.835	0.536	0.495	0.577	0.847	0.546	0.463	0.13	0.658
Compound_185	I/C=C/CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)F)C(=O)OC	0.351	0.432	0.106	0.208	0.075	0.15	0.008	0.728	0.393	0.087	0.257
Compound_186	CCc1c2=Cc3[nH]c(c(c3C)C(=O)O)C(=C3NC(=Cc4[nH]c(C=c(c1C)[nH]2)c(C=C)c4C)[C@H]([C@@H]3CCC(=O)O)C)CC(=O)N[C@H](C(=O)O)CC(=O)O	0.674	0.599	0.04	0.309	0.773	0.654	0.699	0.463	0.334	0.667	0.736
Compound_187	NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)CCC(=O)N)C(C)C)CC(C)C)C(C)C	0.018	0.38	0.004	0.225	0.207	0.268	0.029	0.003	0.334	0.059	0.153
Compound_188	COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c([C@@H](N3[C@H]([C@H](C2)N1C)O)CNC(=O)/C=C/c1cccc(c1)C(F)(F)F)c1OCOc1c(c4OC(=O)C)C	0.806	0.719	0.362	0.398	0.812	0.7	0.668	0.857	0.448	0.492	0.841
Compound_189	COc1cc(c(cc1OC)NC(=O)c1cc(=O)c2c(o1)cccc2)c1nnn(n1)c1ccc(cc1)CCN1CCc2c(C1)cc(c(c2)OC)OC	0.678	0.794	0.972	0.482	0.855	0.743	0.994	0.498	0.401	0.551	0.163
Compound_190	CSCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)O)CS)CC(=O)O)NC=O	0.095	0.124	0.075	0.156	0.523	0.297	0.011	0.249	0.404	0.013	0.124
Compound_191	COc1cc(F)c(cc1c1ccc(cc1CN1C(=O)O[C@@H]([C@@H]1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C	0.412	0.637	0.902	0.772	0.765	0.868	0.721	0.856	0.413	0.417	0.298
Compound_192	NCCCC[C@H](C(=O)N1CCC(CC1)(N)C(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1)CC(C)C	0.652	0.493	0.026	0.298	0.052	0.388	0.308	0.008	0.404	0.01	0.238
Compound_193	CCCC[C@H](C(=O)N[C@@H](C(=O)NCc1ccncc1)CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)N)Cc1ccccc1	0.473	0.349	0.011	0.408	0.189	0.863	0.648	0.044	0.434	0.406	0.248
Compound_194	COc1cc(ccc1Nc1ncnc(n1)Nc1ccccc1S(=O)(=O)C(C)C)N1CCC(CC1)N1CCN(CC1)C	0.353	0.659	0.911	0.238	0.61	0.613	0.421	0.648	0.442	0.53	0.341
Compound_195	NCC[C@@H](C(=O)N[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CNCCO)O	0.183	0.83	0.001	0.392	0.212	0.437	0.001	0.054	0.17	0.022	0.03
Compound_196	O=C(c1onc(n1)c1cc(Br)c(c(c1)Br)O)NCc1ccc(cc1)Oc1ccccc1	0.45	0.545	0.978	0.675	0.697	0.681	0.684	0.987	0.493	0.893	0.559
Compound_197	CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@]12OC[C@@](O1)(CO)[C@H]([C@@H]([C@H]2O)O)O	0.54	0.619	0.187	0.604	0.974	0.853	0.05	0.222	0.35	0.603	0.705
Compound_198	NC(=O)[C@@H]1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(c1)C(C(F)(F)F)(C)C)C	0.276	0.568	0.087	0.581	0.192	0.764	0.708	0.859	0.32	0.268	0.277
Compound_199	Fc1cc(cc(c1CNC1Cc2c(C1)cccc2)F)c1cccc(c1)c1ncn[nH]1	0.068	0.653	0.96	0.53	0.669	0.722	0.983	0.182	0.485	0.062	0.312
Compound_200	C[C@@](C(C)(C)C)(CO[C@H]1[C@@H](C[C@]23[C@H]([C@@]1(C)COC2)CC[C@H]1C3=CC[C@@]2([C@]1(C)CC[C@]([C@H]2C(=O)O)(C)[C@@H](C(C)C)C)C)n1ncnc1c1ccncc1)N	0.539	0.719	0.08	0.404	0.435	0.737	0.905	0.42	0.282	0.888	0.508
Compound_201	OC[C@H]([C@H]([C@@H](c1c[nH]c(n1)C(=NO)C)O)O)O	0.411	0.279	0.72	0.366	0.221	0.657	0.001	0.02	0.371	0.043	0.533
Compound_202	COC[C@]1(CO)N2CCC(C1=O)CC2	0.12	0.526	0.477	0.379	0.02	0.052	0.001	0.475	0.248	0.001	0.125
Compound_203	C[C@@H]1CN(C[C@H]1c1[nH]c(=O)c2c(n1)n(nc2)C1CCOCC1)Cc1ncccn1	0.551	0.731	0.254	0.279	0.191	0.555	0.118	0.244	0.341	0.046	0.104
Compound_204	COC(=O)[C@@H](c1ccccc1)N1CCC(CC1)c1ccc(cc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F	0.651	0.531	0.392	0.516	0.937	0.764	0.984	0.874	0.417	0.037	0.15
Compound_205	Brc1cccc(c1)c1[nH]nc(c1)c1ccc2c(c1)OCO2	0.535	0.667	0.997	0.522	0.699	0.66	0.945	0.429	0.597	0.932	0.828
Compound_206	C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)NC(=O)c1cccc(c1C)c1ccc(cc1)OC(F)(F)F	0.282	0.643	0.979	0.663	0.473	0.618	0.828	0.852	0.177	0.206	0.535
Compound_207	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C	0.193	0.627	0.834	0.546	0.548	0.655	1.0	0.072	0.422	0.395	0.393
Compound_208	CN1CCC(CC1)CNc1ccc2n(n1)c(cn2)c1cccc(c1)OC(F)(F)F	0.218	0.572	0.024	0.503	0.47	0.68	0.892	0.156	0.401	0.092	0.482
Compound_209	FC(c1nccc(c1)[C@@]1(N=C(c2c1cccc2F)N)c1cccc(c1)c1cncnc1)F	0.433	0.7	0.305	0.594	0.674	0.755	0.926	0.402	0.449	0.124	0.282
Compound_210	OC[C@@H](Cn1c2cc(F)c(cc2cc1C(CO)(C)C)NC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F)O	0.468	0.747	0.944	0.67	0.786	0.732	0.937	0.222	0.344	0.56	0.549
Compound_211	OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C	0.433	0.755	0.103	0.516	0.913	0.925	0.969	0.926	0.401	0.621	0.436
Compound_212	CC(c1noc(n1)N1CCC(CC1)COc1ccc(nc1)c1ccc(cc1)S(=O)(=O)C)C	0.413	0.606	0.127	0.633	0.476	0.665	0.793	0.347	0.363	0.891	0.291
Compound_213	CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H]2[C@H]([C@@]1(C)F)O[P@@](=O)(OC2)OC(C)C	0.765	0.718	0.969	0.63	0.189	0.46	0.007	0.447	0.468	0.446	0.637
Compound_214	CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1cnc(c(c1)Nc1nccc(n1)c1cccnc1)C	0.418	0.598	0.96	0.377	0.791	0.651	0.893	0.603	0.462	0.065	0.426
Compound_215	Cn1nccc1c1ccc(cc1)Sc1cccc(c1)C1(CCOCC1)C(=O)N	0.437	0.708	0.279	0.644	0.797	0.646	0.662	0.213	0.396	0.004	0.433
Compound_216	Clc1ccc(c(c1)F)Cc1c(C)nc2n1nc(Nc1[nH]nc(c1)C)cc2CN1CCOCC1	0.56	0.605	0.012	0.248	0.674	0.68	0.98	0.087	0.498	0.596	0.349
Compound_217	N[C@H](CN1CC(F)(F)CCC1=O)CC(=O)N1CCc2c(C1)nc(nc2C(F)(F)F)C(F)(F)F	0.458	0.391	0.189	0.461	0.462	0.539	0.012	0.851	0.281	0.147	0.111
Compound_218	Fc1ccc(cc1)[C@@H](Nc1nc(Nc2cnccn2)cc(c1)c1cnn(c1)C)C	0.399	0.723	0.175	0.607	0.629	0.642	0.96	0.151	0.911	0.018	0.215
Compound_219	N#Cc1c(SCc2csc(n2)c2ccc(cc2)Cl)nc(c(c1c1ccc(cc1)OCCOC(=O)[C@@H](NC(=O)[C@@H](N)C)C)C#N)N1CCCC1	0.721	0.62	0.44	0.529	0.622	0.758	0.983	0.975	0.399	0.22	0.679
Compound_220	C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](C[C@@H]2O)N)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3	0.264	0.864	0.005	0.409	0.827	0.676	0.103	0.986	0.413	0.172	0.571
Compound_221	O=C(Nc1cc(F)c2c(c1O)C(=O)C1=C(O)[C@]3([C@@H](C[C@@H]1C2)[C@H](N(C)C)C(=C(C3=O)C(=O)N)O)O)CN1CCCC1	0.279	0.789	0.013	0.166	0.706	0.697	0.648	0.111	0.398	0.106	0.118
Compound_222	CCOc1ccc(cn1)c1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1ccc(cn1)C)SC(C)(C)C	0.61	0.609	0.081	0.453	0.752	0.679	0.998	0.779	0.231	0.85	0.628
Compound_223	COc1c(OCCCN2CCOCC2)ccc2c1nc(N=C(c1cnc(nc1)N)O)n1c2=NCC1	0.427	0.533	0.361	0.306	0.195	0.333	0.05	0.193	0.38	0.302	0.548
Compound_224	Fc1ccc(c(c1)C(F)(F)F)C(=O)N(C1CCN(CC1)c1nnc(c2c1cccc2)c1ccnn1C)C	0.487	0.812	0.305	0.589	0.596	0.65	0.969	0.896	0.427	0.02	0.112
Compound_225	O[C@H](c1ccc2c(c1C)COC2=O)CN1CCN(CC1)C[C@@H](c1ccc2c(c1C)COC2=O)O	0.121	0.584	0.167	0.188	0.225	0.095	0.52	0.019	0.447	0.355	0.589
Compound_226	COC(=O)N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C	0.442	0.552	0.895	0.595	0.512	0.646	0.988	0.623	0.423	0.966	0.746
Compound_227	C[C@@H]1CCCN1CCCOc1ccc(cc1)c1ccc(=O)[nH]n1	0.056	0.601	0.039	0.459	0.418	0.946	0.012	0.496	0.65	0.016	0.08
Compound_228	COc1ccc2c(c1)ccc(c2)c1cc(nn1[C@H](c1ccc(cc1)C(=O)NCCC(=O)O)C)c1cc(Cl)cc(c1)Cl	0.473	0.623	0.33	0.412	0.895	0.822	0.997	0.374	0.43	0.048	0.432
Compound_229	O=C([C@@H](n1cnc(c1)C(F)(F)F)CC1CCCC1)Nc1ccc(cn1)C(=O)O	0.439	0.593	0.231	0.501	0.318	0.743	0.652	0.858	0.119	0.025	0.283
Compound_230	CC(NC[C@@H](C(=O)N1CCN(CC1)c1ncnc2c1[C@H](C)C[C@H]2O)c1ccc(cc1)Cl)C	0.369	0.683	0.408	0.215	0.437	0.612	0.032	0.447	0.335	0.516	0.108
Compound_231	Cc1cc(ccc1Oc1ccn2c(c1)ncn2)Nc1ncnc2c1cc(cc2)/N=C/1\OCC(N1)(C)C	0.65	0.632	0.218	0.515	0.699	0.672	0.927	0.258	0.387	0.436	0.519
Compound_232	N#Cc1ccc(cc1)NC(=O)N[C@@H]1CCN([C@H](C1)c1nc2c([nH]1)cccc2)C	0.337	0.515	0.952	0.484	0.514	0.745	0.141	0.079	0.45	0.136	0.385
Compound_233	Cc1nn(c(n1)c1cn2c(n1)c1ccc(cc1OCC2)c1cnn(c1)C(C(=O)N)(C)C)C(C)C	0.513	0.588	0.862	0.553	0.711	0.652	0.992	0.842	0.526	0.025	0.392
Compound_234	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCNC(=O)[C@H]1COC(C)(C)C	0.149	0.573	0.006	0.343	0.051	0.062	0.012	0.735	0.37	0.035	0.109
Compound_235	O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)O[C@@H]1CC[C@H]([C@@H](c2c1nccc2)N)c1cccc(c1F)F	0.664	0.649	0.092	0.383	0.389	0.579	0.684	0.964	0.359	0.007	0.182
Compound_236	COCCc1ccc(cn1)c1c(C)nc2n1nccc2N1CCOCC1	0.399	0.798	0.832	0.589	0.569	0.65	0.495	0.867	0.439	0.018	0.338
Compound_237	Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]12COC[C@H]2CSC(=N1)N)F	0.567	0.714	0.301	0.634	0.296	0.528	0.988	0.635	0.388	0.345	0.411
Compound_238	O=C(Nc1cc(Br)c(cc1OC[C@@H]1CNCCO1)C)Nc1cnc(cn1)C	0.344	0.543	0.047	0.348	0.646	0.653	0.048	0.222	0.404	0.052	0.264
Compound_239	O=C([C@@]1(C[C@H]1C1CCCCC1)c1ccc(cc1)S(=O)(=O)C1CC1)Nc1ncc(s1)SCCN1CCCC1	0.466	0.616	0.06	0.274	0.605	0.661	0.656	0.645	0.401	0.056	0.102
Compound_240	COc1ccc(cc1)C(=O)Nc1cccc(c1NC(=O)c1ccc(cc1)N1CCCN(CC1)C)O	0.479	0.632	0.324	0.489	0.832	0.62	0.585	0.097	0.444	0.389	0.664
Compound_241	N#C[C@@H]1CCCN1C(=O)CNC(CNC(=O)c1cnc2n(c1)nc(c2)C)(C)C	0.212	0.553	0.003	0.297	0.211	0.597	0.007	0.16	0.369	0.523	0.542
Compound_242	CCCNC(=O)c1nnc2c(c1N)cccc2c1c(F)cccc1OC	0.464	0.703	0.817	0.55	0.507	0.686	0.838	0.962	0.572	0.018	0.424
Compound_243	CCCNC(=O)c1nnc2c(c1N)cccc2c1cc(OC)ccc1OC	0.406	0.735	0.62	0.604	0.492	0.674	0.735	0.971	0.491	0.085	0.599
Compound_244	CCS(=O)(=O)c1ccc2c(c1)nc(o2)c1ccc2c(c1)cccc2	0.32	0.492	0.924	0.758	0.662	0.651	0.929	0.972	0.368	0.523	0.204
Compound_245	C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)O	0.021	0.291	0.005	0.231	0.138	0.082	0.002	0.096	0.084	0.054	0.254
Compound_246	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O	0.481	0.222	0.005	0.263	0.527	0.456	0.074	0.006	0.336	0.15	0.306
Compound_247	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N	0.069	0.814	0.001	0.177	0.233	0.492	0.001	0.008	0.058	0.11	0.105
Compound_248	CCN1CCN(CC1)c1ccc(cc1)Nc1ncnc(c1)N(C(=O)Nc1c(Cl)c(OC)cc(c1Cl)OC)C	0.554	0.681	0.914	0.396	0.563	0.714	0.445	0.706	0.439	0.827	0.676
Compound_249	NC(=O)[C@@H](NCc1ccc(cc1)OCc1ccccc1F)C	0.16	0.556	0.464	0.324	0.133	0.516	0.002	0.013	0.26	0.072	0.255
Compound_250	OC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(=O)Nc1sc(c(n1)c1scc(c1)Cl)N1CCN(CC1)C1CCCCC1	0.505	0.665	0.338	0.333	0.563	0.674	0.655	0.229	0.453	0.105	0.071
Compound_251	OC(=O)COc1cc(C)c(cc1C)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C	0.04	0.642	0.01	0.262	0.108	0.127	0.371	0.006	0.095	0.084	0.083
Compound_252	C/C=C\1/[C@H]2C=C(C[C@]1(/N=C/c1cc(Cl)cc(c1O)OC)c1c(C2)[nH]c(=O)cc1)C	0.688	0.824	0.114	0.528	0.476	0.568	0.376	0.487	0.555	0.068	0.232
Compound_253	FC(Oc1ccc(c2c1oc1c2cncc1)C(=O)Nc1c(Cl)cn(=O)cc1Cl)F	0.402	0.568	0.944	0.712	0.512	0.625	0.97	0.973	0.395	0.737	0.826
Compound_254	OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)n1cccn1	0.369	0.426	0.065	0.349	0.584	0.593	0.993	0.012	0.283	0.01	0.246
Compound_255	COc1cc2ncnc(c2cc1NC(=O)/C=C/CN1CCCCC1)Nc1ccc(c(c1)Cl)F	0.806	0.615	0.955	0.401	0.88	0.746	0.918	0.932	0.465	0.962	0.545
Compound_256	Fc1ccc2n(c1)cc(n2)CCC#Cc1ccccn1	0.226	0.618	0.093	0.515	0.601	0.697	0.359	0.401	0.497	0.198	0.426
Compound_257	O=C(Nc1cc(cc(c1)/C(=N/NC(=N)N)/C)C(=NNC(=N)N)C)CCCCCCCCC(=O)Nc1cc(cc(c1)/C(=N/NC(=N)N)/C)/C(=N/NC(=N)N)/C	0.386	0.648	0.71	0.438	0.301	0.651	0.81	0.096	0.437	0.565	0.196
Compound_258	FC(Oc1ccc(c2c1oc1c2cc(cc1)NS(=O)(=O)C)C(=O)Nc1c(Cl)cncc1Cl)F	0.32	0.586	0.985	0.803	0.347	0.645	0.988	0.942	0.453	0.644	0.856
Compound_259	COCN1C(=O)N(COC)C(=O)C(C1=O)(c1ccccc1)c1ccccc1	0.377	0.362	0.49	0.561	0.159	0.246	0.015	0.065	0.296	0.01	0.564
Compound_260	CCOCCn1nc(c2c1c(Nc1nccc(c1)C)nc(n2)N(CC)C)C(=O)NS(=O)(=O)C	0.643	0.678	0.157	0.356	0.446	0.577	0.226	0.227	0.412	0.967	0.555
Compound_261	COc1c(OC)cc(cc1[C@@H](Nc1cc(ccc1S(=O)(=O)C)N1CCNCC1)C)Cl	0.299	0.532	0.864	0.369	0.529	0.59	0.042	0.458	0.381	0.31	0.3
Compound_262	N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1	0.368	0.622	0.593	0.43	0.96	0.767	0.8	0.823	0.416	0.692	0.608
Compound_263	CCCc1nc(ccc1/C=C/C(=O)N[C@@H](c1cc(F)c(c(c1)F)NS(=O)(=O)C)C)C(F)(F)F	0.433	0.692	0.139	0.524	0.797	0.885	0.157	0.903	0.414	0.651	0.67
Compound_264	O=C(c1cc(c(n(c1=O)c1cccc(c1)C(F)(F)F)C)c1ccnn1C)NCc1ccc(cn1)S(=O)(=O)C	0.697	0.551	0.533	0.497	0.556	0.537	0.617	0.658	0.408	0.359	0.361
Compound_265	CC(S(=O)(=O)N[C@H]1COC[C@H]1Oc1ccc(cc1)c1ccc(s1)C#N)C	0.428	0.533	0.954	0.674	0.552	0.709	0.265	0.949	0.406	0.256	0.5
Compound_266	CN(C(=O)c1cc2c(n1C1CCCC1)nc(nc2)Nc1ccc(cn1)N1CCNCC1)C	0.563	0.506	0.395	0.335	0.611	0.646	0.109	0.408	0.244	0.078	0.227
Compound_267	N#Cc1cc(cc(c1)Cl)Oc1c(=O)n(ccc1C(F)(F)F)Cc1n[nH]c(=O)n1C	0.597	0.405	0.259	0.621	0.5	0.626	0.174	0.618	0.463	0.001	0.569
Compound_268	Clc1cnc(nc1)N1CCC(CC1)Oc1cc(=O)n(cc1Cl)c1ccc(cc1F)S(=O)(=O)C	0.437	0.561	0.01	0.482	0.585	0.557	0.743	0.454	0.366	0.327	0.398
Compound_269	COc1cc(N)c(cc1C(=O)NCC1CCN(CC1)CCCn1ccnn1)Cl	0.364	0.561	0.137	0.173	0.209	0.621	0.17	0.025	0.496	0.006	0.091
Compound_270	Fc1ccc(cc1)[C@H]1Nc2cc(F)cc3c2c([C@@H]1c1ncnn1C)n[nH]c3=O	0.701	0.699	0.931	0.471	0.407	0.672	0.965	0.413	0.57	0.031	0.169
Compound_271	N#Cc1ccc(c(c1)F)[C@H]1CCc2n1cnc2	0.377	0.639	0.619	0.795	0.374	0.613	0.013	0.621	0.781	0.243	0.73
Compound_272	CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F	0.29	0.563	0.773	0.341	0.753	0.641	0.993	0.638	0.322	0.695	0.244
Compound_273	COCCOc1ccc(cc1)Nc1ncc(c(n1)Nc1cccc(c1)NC(=O)C=C)F	0.505	0.423	0.952	0.647	0.836	0.565	0.572	0.915	0.665	0.399	0.593
Compound_274	CON(Cc1ccc(c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=O)N)O)O)C	0.343	0.759	0.005	0.042	0.539	0.831	0.02	0.022	0.191	0.059	0.627
Compound_275	OCCn1ncc(c1)/C=C/c1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C	0.609	0.707	0.779	0.571	0.825	0.659	0.858	0.162	0.589	0.048	0.587
Compound_276	N#CCC1(CN(C1)S(=O)(=O)CC)n1ncc(c1)c1ncnc2c1cc[nH]2	0.416	0.379	0.804	0.532	0.603	0.659	0.137	0.777	0.408	0.306	0.611
Compound_277	CCc1cnc(nc1)N1CCC(CC1)c1scc(n1)COc1ccc(cc1)n1cnnn1	0.386	0.585	0.01	0.482	0.559	0.665	0.803	0.596	0.428	0.48	0.32
Compound_278	Nc1oc2c(n1)cc(cc2)c1nn(c2c1c(N)ncn2)C(C)C	0.235	0.635	0.983	0.712	0.631	0.708	0.831	0.953	0.966	0.009	0.457
Compound_279	CC(=O)Nc1cccc2c1c(Sc1ccc(cc1)Cl)c(n2CC(=O)O)C	0.597	0.546	0.716	0.494	0.821	0.696	0.999	0.633	0.191	0.256	0.479
Compound_280	N#Cc1cc(cc(c1)Cl)Oc1c(Cl)ccc2c1cnn2Cc1n[nH]c2c1cccn2	0.661	0.585	0.953	0.622	0.699	0.657	0.846	0.423	0.595	0.239	0.774
Compound_281	CCOC(=O)N1CC[C@@H](C1)CN(Cc1ccc(s1)N(=O)=O)Cc1ccc(cc1)Cl	0.505	0.588	0.405	0.235	0.529	0.696	0.984	0.835	0.421	0.979	0.436
Compound_282	CCCCCNC(=O)N1CC[C@@H](C1)CN(Cc1ccc(s1)N(=O)=O)Cc1ccc(cc1)Cl	0.427	0.481	0.094	0.207	0.521	0.657	0.834	0.917	0.511	0.091	0.301
Compound_283	Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2c(n1)nc(n2)C(F)(F)C	0.505	0.629	0.385	0.531	0.715	0.652	0.02	0.938	0.173	0.178	0.632
Compound_284	ONC(=O)c1cnc(nc1)N(Cc1cc2c(s1)c(nc(n2)c1ccc(nc1)OC)N1CCOCC1)C	0.592	0.704	0.934	0.475	0.705	0.652	0.719	0.978	0.347	0.714	0.574
Compound_285	CNC(=O)c1cccc2c1ccc(c2)Oc1ccnc2c1cc(OC)c(c2)OCC1(N)CC1	0.259	0.658	0.646	0.532	0.732	0.731	0.885	0.732	0.473	0.002	0.665
Compound_286	OC(=O)c1cc(cc2c1nc(n2Cc1cccc(c1C)C(F)(F)F)C)N1CCOCC1	0.417	0.695	0.392	0.431	0.753	0.426	0.989	0.668	0.21	0.008	0.48
Compound_287	OC(=O)CCCn1ccc2c1cccc2c1noc(n1)c1cnc(c(c1)Cl)OC(C)C	0.432	0.544	0.888	0.638	0.723	0.67	0.989	0.633	0.688	0.127	0.165
Compound_288	OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.699	0.95	0.011	0.354	0.957	0.876	0.912	0.443	0.424	0.796	0.26
Compound_289	C[C@H](C(=O)O)N=C(c1ccccc1)O	0.193	0.275	0.032	0.214	0.057	0.017	0.01	0.001	0.109	0.012	0.037
Compound_290	OC(=N)N[C@@H](C(=O)O)C(C)C	0.011	0.163	0.012	0.099	0.027	0.044	0.0	0.021	0.104	0.009	0.09
Compound_291	OC(=N)N[C@@H](C(=O)O)C	0.017	0.141	0.016	0.098	0.038	0.052	-0.0	0.013	0.064	0.017	0.122
Compound_292	OCCSc1ccccc1c1nnc2n1cc(cc2)Sc1ccccc1CNC(=O)Nc1cc(nn1c1ccc(c(c1)Cl)O)C(C)(C)C	0.599	0.61	0.076	0.472	0.747	0.666	0.848	0.952	0.293	0.439	0.558
Compound_293	N#CC(=C(CCC#C)O)C(=O)Nc1ccc(cc1)C(F)(F)F	0.697	0.547	0.529	0.694	0.758	0.615	0.731	0.908	0.481	0.014	0.774
Compound_294	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c2c1nc[nH]c2=O	0.591	0.494	0.034	0.362	0.266	0.617	0.008	0.071	0.091	0.042	0.614
Compound_295	NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1	0.18	0.49	0.192	0.235	0.156	0.717	0.012	0.068	0.318	0.002	0.374
Compound_296	CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1c1ccccc1)C1CCCCC1)C	0.612	0.571	0.074	0.552	0.3	0.85	0.897	0.24	0.293	0.53	0.299
Compound_297	Clc1ccc2c(c1)c1nc(nc(c1o2)O)[C@@H]1CCCN1	0.263	0.517	0.739	0.34	0.572	0.645	0.138	0.847	0.437	0.246	0.109
Compound_298	OC(=O)[C@@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C2)C(=O)c1ccc2c(c1)occ2)Cc1cccc(c1)S(=O)(=O)C	0.439	0.582	0.899	0.4	0.627	0.687	0.952	0.813	0.405	0.698	0.266
Compound_299	COc1ccc2c(c1)C=C1Cn3c2c(C2CCCCC2)c2c3cc(cc2)/C(=N/S(=O)(=O)N(CCOCCN(C1=O)C)C)/O	0.729	0.719	0.938	0.689	0.852	0.924	0.924	0.713	0.395	0.969	0.392
Compound_300	CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](c1ccc(nc1C)C)C(=O)N1CCOCC1)C1Cc2c(C1)cccc2)C	0.546	0.754	0.734	0.384	0.334	0.641	0.252	0.203	0.397	0.797	0.557
Compound_301	OC(=O)CSc1nnc(n1c1ccc(c2c1cccc2)C1CC1)Br	0.495	0.368	0.12	0.458	0.63	0.756	0.999	0.296	0.448	0.111	0.5
Compound_302	O=c1ccc2c([nH]1)cc(cc2)OCCCCN1CCN(CC1)c1cccc2c1ccs2	0.513	0.595	0.127	0.232	0.774	0.696	0.091	0.501	0.555	0.114	0.25
Compound_303	Fc1ccc(c(c1)[C@H]1OC[C@@H](C[C@@H]1N)N1Cc2c(C1)cn(n2)S(=O)(=O)C)F	0.608	0.496	0.4	0.319	0.359	0.499	0.457	0.103	0.375	0.024	0.491
Compound_304	CCCCCCO[C@H](c1cccc(c1OC)c1csc(n1)NC(=O)c1cc(Cl)c(c(c1)Cl)C=C(C(=O)O)C)C	0.749	0.727	0.885	0.617	0.571	0.839	0.998	0.776	0.469	0.998	0.877
Compound_305	O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.434	0.675	0.011	0.432	0.612	0.652	0.002	0.002	0.265	0.062	0.653
Compound_306	OS(=O)(=O)c1ccccc1Nc1nc(Cl)nc(n1)Nc1ccc(cc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.643	0.36	0.993	0.465	0.748	0.662	0.665	0.92	0.475	0.089	0.624
Compound_307	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=N)[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O	0.593	0.534	0.043	0.581	0.459	0.627	0.004	0.009	0.282	0.348	0.403
Compound_308	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O	0.593	0.534	0.043	0.581	0.459	0.627	0.004	0.009	0.282	0.348	0.403
Compound_309	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)[n+]2cccc(c2)C(=O)N)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncn1c2ncc1	0.188	0.675	0.032	0.502	0.64	0.652	0.564	0.012	0.376	0.186	0.642
Compound_310	SSCCNC(=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.725	0.679	0.025	0.377	0.28	0.633	0.016	0.116	0.395	0.026	0.524
Compound_311	O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=S)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O	0.228	0.665	0.157	0.512	0.63	0.648	0.027	0.061	0.454	0.29	0.474
Compound_312	CCNC(=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.748	0.739	0.068	0.383	0.191	0.627	0.007	0.115	0.428	0.466	0.438
Compound_313	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O	0.756	0.187	0.005	0.598	0.221	0.134	0.544	0.005	0.173	0.042	0.384
Compound_314	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O	0.756	0.187	0.005	0.598	0.221	0.134	0.544	0.005	0.173	0.042	0.384
Compound_315	ClC[C@@H]1CN(c2c1c1c(C)c[nH]c1c(c2)O)C(=O)c1[nH]c2c(c1)cc(cc2)NC(=O)Nc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@H](c2c1cc(O)c1c2c(C)c[nH]1)CCl	0.712	0.562	0.981	0.567	0.749	0.652	0.967	0.985	0.666	0.713	0.817
Compound_316	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(OC(=C(C)C2)[C@@H](C(=O)[C@]1(C)OC)C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C(C)C)C	0.416	0.818	0.0	0.088	0.144	0.637	0.008	0.162	0.279	0.16	0.374
Compound_317	ClCCN(P(=O)(N(CCCl)CCCl)OCCS(=O)(=O)C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl	0.269	0.208	0.024	0.444	0.776	0.499	0.039	0.429	0.395	0.241	0.303
Compound_318	NCCC[C@H](N(C(=O)[C@@H]1CCSCCC(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)[C@@H](CC)C)[C@H](CC)C)C)CO	0.565	0.609	0.025	0.256	0.558	0.649	0.17	0.031	0.27	0.161	0.83
Compound_319	COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)N1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)/C(=N/S(=O)(=O)C1CC1)/O)c1ccccc1	0.582	0.659	0.255	0.557	0.865	0.696	0.496	0.814	0.407	0.986	0.346
Compound_320	OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)[C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)C	0.028	0.456	0.0	0.266	0.342	0.475	0.025	0.019	0.355	0.022	0.218
Compound_321	OC/C(=N\NC(=O)CCCCCN1C(=O)C=CC1=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	0.906	0.762	0.283	0.757	0.788	0.82	0.953	0.961	0.401	0.009	0.412
Compound_322	Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H](C1)O)CO[P@](=O)(O[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)O)O	0.714	0.458	0.003	0.39	0.555	0.653	0.066	0.009	0.346	0.039	0.603
Compound_323	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)Oc1ncc(c2c1cc(Cl)cc2)OC)/C(=N/S(=O)(=O)C1CC1)/O	0.694	0.606	0.757	0.389	0.435	0.628	0.358	0.878	0.399	0.919	0.476
Compound_324	O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=S)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O	0.179	0.665	0.163	0.551	0.573	0.646	0.027	0.07	0.454	0.29	0.569
Compound_325	OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)O)C)C)NC(=O)C	0.695	0.529	0.0	0.301	0.483	0.594	0.082	0.016	0.382	0.507	0.531
Compound_326	CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O	0.873	0.257	0.015	0.594	0.5	0.124	0.561	0.501	0.209	0.115	0.398
Compound_327	Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C)O)O)O	0.485	0.675	0.01	0.453	0.608	0.652	0.001	0.002	0.264	0.045	0.661
Compound_328	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)N=c1[nH]c2c([nH]1)cccc2)Cc1cccc(c1)C(=O)N=c1[nH]c2c([nH]1)cccc2	0.583	0.542	0.269	0.446	0.707	0.702	0.932	0.172	0.392	0.633	0.535
Compound_329	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1cccc(c1)C(=O)Nc1nccs1)Cc1cccc(c1)C(=O)Nc1nccs1	0.475	0.51	0.265	0.465	0.473	0.707	0.932	0.415	0.376	0.667	0.42
Compound_330	OCC(=O)[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O	0.324	0.182	0.003	0.361	0.085	0.183	0.013	0.007	0.094	0.223	0.117
Compound_331	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCC=CCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O	0.876	0.257	0.013	0.579	0.5	0.124	0.561	0.501	0.209	0.115	0.398
Compound_332	CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCC=CCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O	0.876	0.257	0.013	0.579	0.5	0.124	0.561	0.501	0.165	0.115	0.398
Compound_333	COc1c(O)c(CC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C)C)C)C)c(c(c1OC)O)C	0.764	0.497	0.729	0.666	0.774	0.089	0.949	0.901	0.734	0.783	0.895
Compound_334	O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(n2)c(O)c(c(c1)C)C	0.59	0.674	0.012	0.424	0.647	0.651	0.848	0.062	0.385	0.04	0.5
Compound_335	CCCCCCC=C[C@H]1[C@@H]2N=N[C@H]([C@@H]1CC=CCCCC(=O)O)C2	0.65	0.506	0.169	0.174	0.304	0.356	0.586	0.074	0.351	0.211	0.185
Compound_336	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.461	0.375	0.01	0.473	0.762	0.757	0.161	0.075	0.462	0.55	0.091
Compound_337	OC[C@@H](N(C(=O)CCCCCCCCC(C)C)C)C(=O)N[C@@H](C(=O)NCC(=O)N([C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2cc(c3cc1ccc3O)c(O)cc2)C(=O)O)C)C	0.352	0.662	0.016	0.33	0.172	0.574	0.025	0.231	0.366	0.486	0.519
Compound_338	OCC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	0.324	0.182	0.003	0.361	0.085	0.183	0.013	0.007	0.094	0.223	0.117
Compound_339	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O	0.917	0.759	0.087	0.083	0.898	0.436	0.495	0.094	0.151	0.956	0.087
Compound_340	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O	0.16	0.385	0.016	0.329	0.659	0.846	0.06	0.023	0.288	0.736	0.036
Compound_341	COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)[C@@H](O)CC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](COC(C=C)(C)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O)[C@@H](COC(=O)C)C	0.816	0.96	0.007	0.68	0.937	0.67	0.774	0.968	0.669	0.845	0.18
Compound_342	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.099	0.459	0.015	0.445	0.07	0.191	0.016	0.039	0.366	0.286	0.021
Compound_343	O=C1NC(=O)CN(C1)C[C@@H](N1CC(=O)NC(=O)C1)C	0.014	0.366	0.048	0.065	0.033	0.034	0.0	0.014	0.26	0.866	0.918
Compound_344	COC1=C(OC)C(=O)[C@@H]([C@H]([C@H]1O)CC=C(CCC=C(CCC=C(C)C)C)C)C	0.696	0.448	0.095	0.475	0.243	0.342	0.226	0.918	0.384	0.742	0.77
Compound_345	N[C@@H](CS)CC(=O)O	0.009	0.148	0.003	0.079	0.084	0.064	0.002	0.025	0.248	0.0	0.128
Compound_346	Clc1cccc2c1c(=O)n(c(c2)[C@@H](Nc1ncnc2c1nc[nH]2)C)c1ccccc1	0.618	0.669	0.721	0.393	0.577	0.84	0.214	0.496	0.5	0.068	0.248
Compound_347	ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1	0.304	0.508	0.694	0.28	0.474	0.757	0.149	0.04	0.409	0.008	0.739
Compound_348	n1ccc(cc1)c1cc(nnc1N1CCN(CC1)c1ncccn1)c1ccccc1	0.077	0.702	0.084	0.623	0.731	0.652	0.753	0.289	0.616	0.026	0.203
Compound_349	O=CCCCC=C(CCC=C(CCC=O)C=O)C=O	0.751	0.14	0.741	0.587	0.15	0.35	0.964	0.95	0.852	0.999	0.983
Compound_350	Fc1ccc2c(c1)c1CN(CCc1n2CC(=O)O)C(=O)c1cccc2c1cccc2	0.471	0.611	0.856	0.406	0.9	0.695	0.996	0.466	0.458	0.348	0.128
Compound_351	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O	0.867	0.226	0.005	0.575	0.261	0.204	0.867	0.008	0.176	0.657	0.174
Compound_352	Fc1ccc(cc1)[C@H](c1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2)O	0.466	0.723	0.89	0.439	0.713	0.74	0.135	0.142	0.761	0.077	0.512
Compound_353	Fc1ccc(cc1)[C@@H](c1nc(Nc2n[nH]c(c2)C)c2c(n1)cccc2)O	0.466	0.723	0.89	0.439	0.713	0.74	0.135	0.142	0.761	0.077	0.512
Compound_354	Fc1cccc(c1c1nnc2n1nc(OCc1ncnn1C)c(c2)C1CCC1)F	0.461	0.683	0.056	0.605	0.647	0.654	0.486	0.202	0.5	0.057	0.364
Compound_355	C[C@H]([C@@H](C(=O)O)N)N	0.007	0.146	0.012	0.113	0.022	-0.0	0.001	0.001	0.042	0.032	0.281
Compound_356	NC(=N)NCCC[C@@H](C(=O)NCCc1ccccc1)NC(=O)[C@H](Cc1c2cc(cc(c2[nH]c1C(C)(C)C)C(C)(C)C)C(C)(C)C)NC(=O)[C@H](CCCNC(=N)N)N	0.684	0.593	0.028	0.305	0.573	0.749	0.989	0.616	0.399	0.047	0.292
Compound_357	CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2NCC(c1ccccc1)c1ccccc1)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1	0.635	0.405	0.004	0.343	0.662	0.643	0.949	0.514	0.349	0.337	0.469
Compound_358	NCCCNCCO[C@H]1[C@@H](O[C@@H]([C@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)CO)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N	0.062	0.724	0.0	0.161	0.234	0.397	0.001	0.068	0.19	0.227	0.121
Compound_359	OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@](C(=O)O)(OP(=O)(O)O)C)NC(=O)C	0.712	0.498	0.0	0.271	0.38	0.586	0.105	0.015	0.318	0.067	0.386
Compound_360	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.298	0.52	0.092	0.322	0.706	0.654	0.985	0.842	0.37	0.894	0.38
Compound_361	CCC1=C[C@@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N([C@@H]2[C@@]43CCN3[C@H]4[C@@](CC)(C=CC3)[C@H]([C@]2(O)C(=O)OC)OC(=O)C)C)[nH]c2c1cccc2	0.791	0.819	0.3	0.364	0.722	0.652	0.976	0.83	0.791	0.894	0.973
Compound_362	CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cccnc1)O)O)OCc1ccc(cc1)c1cccnc1	0.273	0.653	0.104	0.548	0.134	0.626	0.629	0.419	0.343	0.427	0.821
Compound_363	CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NC)C(C)C)OCc1ccc(cc1)c1cscc1)O)O)OCc1ccc(cc1)c1cscc1	0.387	0.61	0.114	0.537	0.565	0.72	0.87	0.452	0.344	0.752	0.862
Compound_364	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(O2)nc2cc(OC)ccc2n1)C(C)(C)C)/C(=N/S(=O)(=O)C1CC1)/O	0.73	0.639	0.792	0.523	0.624	0.671	0.581	0.869	0.403	0.992	0.467
Compound_365	CCCCCCCCCCCC(=O)OCN1C(=O)CCc2c1cc(OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl)cc2	0.687	0.663	0.829	0.288	0.562	0.712	0.491	0.955	0.427	0.645	0.712
Compound_366	COc1cc2ncnc(c2cc1NC(=O)C=CCN1CCCCC1)Nc1ccc(c(c1)Cl)F	0.806	0.615	0.955	0.401	0.88	0.746	0.918	0.932	0.465	0.962	0.545
Compound_367	N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N([C@](C1=O)(CO)c1ccccc1)C	0.45	0.539	0.197	0.626	0.849	0.479	0.661	0.82	0.404	0.001	0.76
Compound_368	O=C(N1C(=O)C(c2c1cc(F)cc2)(C)C)NCC1CCN(CC1)CC1(O)CCOCC1	0.505	0.588	0.236	0.236	0.626	0.577	0.104	0.573	0.511	0.093	0.195
Compound_369	OC1(CCOCC1)CN1CCC(CC1)COc1noc2c1c(ccc2)O[C@H]1COCC1	0.313	0.666	0.59	0.221	0.707	0.718	0.176	0.211	0.364	0.672	0.338
Compound_370	O=C(c1cc2c(s1)c(Cl)ccc2)N[C@H]1CN2CCC1CC2	0.41	0.432	0.883	0.367	0.506	0.594	0.312	0.852	0.49	0.236	0.062
Compound_371	Cc1cc(n(n1)C)C(=O)Nc1cc(ccc1C)Oc1ccc2n(n1)cc(n2)NC(=O)C1CC1	0.637	0.713	0.015	0.529	0.686	0.678	0.864	0.65	0.533	0.427	0.424
Compound_372	OCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(F)(F)F)C)c2c(c3c1nccc3)cccc2	0.468	0.499	0.073	0.588	0.311	0.436	0.077	0.163	0.343	0.369	0.743
Compound_373	CCNC(=O)Nc1ccc(cc1)c1nc2CN(CCc2c(n1)N1CCOC[C@@H]1C)C1COC1	0.477	0.577	0.685	0.419	0.666	0.691	0.181	0.815	0.351	0.071	0.482
Compound_374	O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CC=CCCCC(=O)OCCCCON(=O)=O)O	0.884	0.414	0.082	0.651	0.789	0.742	0.476	0.958	0.302	0.728	0.155
Compound_375	O=c1ccn(c(=O)[nH]1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O	0.754	0.616	0.052	0.403	0.531	0.641	0.027	0.054	0.466	0.049	0.525
Compound_376	CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)/C(=C/C)/N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C(=O)O)C(C)C)\C)C)Cc1ccccc1	0.592	0.542	0.088	0.344	0.139	0.216	0.019	0.689	0.404	0.128	0.448
Compound_377	COc1cccc(c1)[C@H]([C@@H](NC(=O)C(F)(F)F)C)Oc1ccc2c(c1)cnn2c1ccc(cc1)F	0.475	0.706	0.614	0.507	0.93	0.643	0.962	0.177	0.404	0.086	0.748
Compound_378	C[C@H]([C@H](Oc1nc(ncc1C(F)(F)F)Nc1ccc(cc1)[S@@](=O)(=N)C1CC1)C)O	0.49	0.423	0.974	0.555	0.479	0.554	0.506	0.769	0.339	0.115	0.521
Compound_379	CCCCOc1nc2N(CC(=O)Nc2c(n1)N)Cc1cccc(c1)CN1CCCC1	0.436	0.611	0.078	0.319	0.121	0.691	0.016	0.053	0.455	0.709	0.657
Compound_380	COc1cc(CCc2[nH]nc(c2)NC(=O)c2ccc(cc2)N2C[C@H](C)N[C@@H](C2)C)cc(c1)OC	0.408	0.638	0.793	0.436	0.7	0.713	0.973	0.241	0.511	0.634	0.465
Compound_381	CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O	0.712	0.433	0.556	0.641	0.961	0.755	0.932	0.985	0.35	0.642	0.313
Compound_382	O=C(Nc1cccc(c1C)F)Nc1ccc(c(c1O)S(=O)(=O)[C@H]1CCCNC1)Cl	0.371	0.408	0.38	0.372	0.695	0.647	0.023	0.279	0.404	0.192	0.31
Compound_383	CCCS(=O)(=O)N1CCN(CC1)Cc1ccc(cc1)NC(=O)c1ccc(cc1)c1cc(ccc1OC(F)(F)F)NC(=O)C1CC1	0.293	0.541	0.561	0.537	0.813	0.891	0.992	0.697	0.41	0.611	0.387
Compound_384	CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2CCCCn1nnc(c1)c1cccc(c1)N)C)C)(C)OC	0.574	0.787	0.086	0.52	0.419	0.623	0.039	0.186	0.375	0.546	0.281
Compound_385	CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc1c3CN(C(=O)O2)Cc3ccc1)C(C)(C)C)/C(=N/S(=O)(=O)C1CC1)/O	0.761	0.589	0.071	0.255	0.509	0.645	0.693	0.556	0.399	0.831	0.378
Compound_386	COC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](C(C)(C)C)NC(=O)OC(C)(C)C)O)C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)C)O	0.79	0.687	0.021	0.562	0.746	0.78	0.168	0.833	0.394	0.196	0.587
Compound_387	CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@@H]2[C@]([C@H]3[C@@H]([C@]3(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C3)(C)C)O)OC(=O)c1ccccc1)(CO2)OC(=O)C	0.953	0.757	0.007	0.465	0.487	0.744	0.422	0.684	0.395	0.618	0.901
Compound_388	CCC(n1c(=O)[nH]c2c1nc(C#C)cn2)CC	0.168	0.37	0.15	0.352	0.161	0.552	0.001	0.179	0.52	0.003	0.225
Compound_389	CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@@H]1O[C@H](SC)[C@H]([C@@H]([C@H]1O)O)O	0.692	0.628	0.645	0.533	0.957	0.886	0.083	0.224	0.316	0.424	0.831
Compound_390	COc1ccc2c(c1)ccc(c2)OCC1(CN(C1)C(=O)c1ccc(cc1)F)C(=O)O	0.061	0.627	0.867	0.488	0.612	0.667	0.546	0.787	0.428	0.082	0.535
Compound_391	Nc1ncc(cn1)c1nc(nc2c1nc(n2C(C)C)C)N1CCOCC1	0.338	0.65	0.038	0.537	0.595	0.616	0.097	0.339	0.381	0.139	0.547
Compound_392	N#Cc1ccc(cc1C(F)(F)F)N1CCC[C@@H]1[C@H](C(F)(F)F)O	0.629	0.544	0.005	0.649	0.804	0.158	0.83	0.487	0.272	0.012	0.719
Compound_393	NCCCOc1cccc(c1c1[nH]nc(c1)Nc1cnc(cn1)C#N)OC	0.372	0.645	0.248	0.428	0.591	0.677	0.115	0.409	0.496	0.003	0.706
Compound_394	Clc1ccc(cc1)[C@H](C(Cl)(Cl)C)c1ccccc1Cl	0.792	0.388	0.831	0.506	0.929	0.899	0.929	0.697	0.294	0.999	0.894
Compound_395	OC[C@H]([C@@H](CCCC[C@H](CC(=C/C(=C\C(=O)O)/C)C)C)O)C=O	0.932	0.186	0.014	0.321	0.42	0.249	0.871	0.318	0.123	0.529	0.593
Compound_396	OC(=O)CON=C1C2=CC=CCC2=NC1=C1C(=O)N=C2C1=CC=CC2	0.623	0.637	0.895	0.399	0.385	0.744	0.572	0.853	0.382	0.222	0.715
Compound_397	O=N(=O)c1cnc(n1CCNS(=O)(=O)N)C	0.127	0.352	0.063	0.189	0.115	0.125	0.0	0.024	0.193	0.012	0.5
Compound_398	Cn1c[n+](c2c1N[C@@H](N)N[C@H]2O)C	0.361	0.342	0.025	0.504	0.06	0.2	0.0	0.034	0.431	0.118	0.374
Compound_399	Fc1ccc(cc1)n1c(C)ccc(c1=O)C(=O)Nc1ccc(c(c1)F)Oc1cc2cnn(c2cc1c1c[nH]nc1)C	0.674	0.731	0.965	0.622	0.856	0.698	0.99	0.372	0.562	0.022	0.421
Compound_400	CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1ccc(cc1)F)C1CCCCC1)C	0.596	0.566	0.056	0.372	0.333	0.811	0.886	0.512	0.362	0.298	0.235
Compound_401	C=CC(=O)N1CCC(CC1)Oc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1F)Cl)Cl	0.677	0.726	0.997	0.607	0.726	0.834	0.815	0.989	0.534	0.244	0.639
Compound_402	O[C@H]1CCCC[C@@H]1n1cnc2c(c1=O)cc(c1c2cccc1)Cc1ccc(nc1)C	0.624	0.566	0.789	0.6	0.423	0.386	0.926	0.744	0.428	0.023	0.026
Compound_403	Fc1ccc2c(c1)[nH]cc2CCNCc1cccc(c1)OCC(C(F)F)(F)F	0.163	0.53	0.956	0.39	0.894	0.688	0.748	0.208	0.257	0.177	0.543
Compound_404	Nc1[nH]c(=O)c2c(n1)[n+](cn2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O	0.687	0.61	0.003	0.457	0.562	0.648	0.021	0.067	0.409	0.063	0.533
Compound_405	O=C(NCCSC(=O)c1ccc(cc1)O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.696	0.676	0.297	0.465	0.581	0.649	0.065	0.104	0.402	0.087	0.388
Compound_406	OOC[C@@H]1O[C@H](O[C@H]2CC(C(=O)O)(C(=O)O)[C@H]3[C@@](C2)(C)[C@H]2CC[C@@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C	0.732	0.98	0.113	0.345	0.957	0.642	0.529	0.951	0.37	0.717	0.487
Compound_407	O=C/C=C/N[C@H]([C@@](S(=O)=O)(Cn1ccnn1)C)C(=O)O	0.236	0.356	0.147	0.377	0.389	0.241	0.115	0.123	0.298	0.047	0.435
Compound_408	OC(=O)CC[C@@H](C(=O)O)O[P@](=O)(OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)OC[C@H]([C@@H]([C@@H](Cc1ccc(cc1)N1CN2[C@H]([C@@H]1C)[C@@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)O	0.637	0.529	0.005	0.315	0.592	0.586	0.372	0.029	0.283	0.069	0.402
Compound_409	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O	0.461	0.56	0.001	0.272	0.281	0.543	0.01	0.71	0.307	0.691	0.385
Compound_410	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)OCCNC[C@@H]1CCCNC1)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N	0.072	0.704	0.0	0.21	0.275	0.43	0.001	0.074	0.189	0.228	0.131
Compound_411	OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.287	0.715	0.0	0.37	0.298	0.433	0.026	0.11	0.405	0.169	0.487
Compound_412	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O	0.49	0.56	0.001	0.261	0.199	0.542	0.017	0.71	0.278	0.691	0.385
Compound_413	O=C(c1c(O)cc(cc1O)O)n1cccc1	0.71	0.478	0.854	0.588	0.205	0.863	0.287	0.173	0.851	0.109	0.555
Compound_414	OC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]2O)CO)C(=O)O)[C@@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C	0.131	0.656	0.001	0.314	0.438	0.594	0.005	0.108	0.13	0.249	0.14
Compound_415	O=C(NCCSC(=O)C[C@](CC(=O)O)(O)C)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.68	0.689	0.006	0.349	0.408	0.638	0.025	0.178	0.398	0.481	0.405
Compound_416	CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.66	0.739	0.01	0.442	0.421	0.638	0.034	0.161	0.398	0.529	0.48
Compound_417	O[C@@H](C[N+](C)(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.695	0.729	0.001	0.407	0.44	0.64	0.016	0.382	0.395	0.525	0.491
Compound_418	CCCCCSCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.662	0.729	0.008	0.451	0.378	0.635	0.016	0.645	0.405	0.542	0.483
Compound_419	OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)C)C)NC(=O)C	0.711	0.508	0.001	0.284	0.481	0.604	0.109	0.023	0.402	0.503	0.434
Compound_420	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCNC(=N)N)Cc1ccc(cc1)O)C	0.699	0.491	0.002	0.253	0.377	0.695	0.025	0.235	0.392	0.265	0.231
Compound_421	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.938	0.725	0.091	0.577	0.657	0.652	0.467	0.05	0.462	0.209	0.62
Compound_422	CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O)O	0.663	0.739	0.01	0.443	0.414	0.638	0.023	0.193	0.399	0.529	0.48
Compound_423	O=C(C=C1[CH2]=NC(N1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1cnccn1	0.484	0.641	0.01	0.443	0.364	0.65	0.128	0.193	0.469	0.003	0.345
Compound_424	CNCc1ccc(cc1)c1noc(c1)c1nc(cnc1N)c1ccc(cc1)S(=O)(=O)C(C)C	0.36	0.529	0.311	0.491	0.607	0.639	0.955	0.256	0.352	0.162	0.24
Compound_425	O=C([C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccn1)C(C)C)OCc1ccccc1)O)O)OCc1ccccc1)N[C@H](C(=O)NCc1ccccn1)C(C)C	0.523	0.6	0.022	0.418	0.145	0.608	0.363	0.262	0.328	0.379	0.627
Compound_426	CN1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)c1nnc(c(c1)O[C@@H](c1c(Cl)ccc(c1Cl)F)C)N	0.446	0.679	0.931	0.452	0.576	0.694	0.742	0.914	0.448	0.078	0.256
Compound_427	CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)CNC(CC(=O)O)CC(=O)O	0.438	0.7	0.07	0.342	0.369	0.624	0.415	0.063	0.382	0.844	0.396
Compound_428	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O	0.577	0.692	0.971	0.508	0.884	0.602	0.97	0.942	0.41	0.979	0.5
Compound_429	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O	0.352	0.591	0.008	0.321	0.535	0.757	0.01	0.389	0.268	0.48	0.055
Compound_430	O=N(=O)C1=CC(=N(=O)O)C=C(C21O[C@H]1[C@@H](O2)[C@@H](O[C@@H]1CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N)N(=O)=O	0.719	0.697	0.231	0.471	0.611	0.645	0.063	0.708	0.416	0.447	0.507
Compound_431	Oc1[nH]c(=O)c2c(n1)oc(=O)cc2CCCC1(C)CC1	0.693	0.645	0.344	0.393	0.249	0.646	0.352	0.492	0.535	0.04	0.572
Compound_432	Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@H]3OC[C@@H](N3C(=O)c2c(c1=O)O)C	0.635	0.599	0.136	0.479	0.243	0.427	0.459	0.883	0.379	0.218	0.252
Compound_433	COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2c2ccccc2)c(cc1CNC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)Cl	0.731	0.539	0.11	0.369	0.783	0.707	0.582	0.397	0.379	0.124	0.461
Compound_434	CC[C@](C(=O)NCC(F)(F)F)(Nc1ccnc(n1)c1c[nH]c2c1cccn2)C	0.211	0.628	0.238	0.375	0.467	0.697	0.083	0.824	0.365	0.091	0.401
Compound_435	CC[C@@H](C(=O)N1C[C@H](C[C@H]1Cc1c([nH]c2c1ccc(c2)F)c1[nH]c2c(c1C[C@@H]1C[C@@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)O)ccc(c2)F)O)NC(=O)[C@@H](NC)C	0.5	0.574	0.139	0.348	0.768	0.659	0.992	0.668	0.212	0.836	0.707
Compound_436	CCC[C@H](C(C)(C)C)N(C(=O)c1cc(C)cc(c1)C)NC(=O)c1cccc(c1CC)OC	0.242	0.666	0.46	0.339	0.118	0.941	0.437	0.672	0.463	0.044	0.231
Compound_437	CCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)C1)C	0.921	0.96	0.024	0.604	0.971	0.765	0.6	0.76	0.416	0.999	0.586
Compound_438	C=CC(=O)Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CCN(C)C)C)OC	0.505	0.635	0.805	0.511	0.645	0.646	0.995	0.415	0.607	0.803	0.361
Compound_439	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCN(CC1)C(=O)C	0.387	0.682	0.293	0.525	0.587	0.471	0.801	0.807	0.456	0.057	0.689
Compound_440	NCCCC[C@@H](C(=O)N1CCN(CC1)c1ccncc1)NC(=O)[C@H](NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)Cc1cc(Br)c(c(c1)Br)O	0.652	0.402	0.285	0.399	0.706	0.653	0.13	0.819	0.398	0.324	0.464
Compound_441	ClC[C@H]([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)CCCNC(=N)N)O	0.492	0.387	0.031	0.388	0.035	0.509	0.006	0.437	0.263	0.003	0.167
Compound_442	O=C(N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)CNC[C@@](c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)(Cc1ccc2c(c1)c(=O)[nH]c(n2)N)O	0.649	0.734	0.006	0.38	0.628	0.524	0.785	0.041	0.373	0.05	0.296
Compound_443	CC=CC[C@H](OC(=O)N)CC=CNC(=O)[C@H](C(C)(C)C)NC(=O)C=CC=C/C(=C/[C@@H]([C@@H]1CC=C(C(=O)O1)OC)C)/C	0.505	0.549	0.116	0.463	0.22	0.821	0.01	0.923	0.431	0.28	0.643
Compound_444	N#Cc1n(C)nc2c1c1cnc(c(c1)O[C@H](C)c1c(C(=O)N(C2)C)ccc(c1)F)N	0.675	0.618	0.588	0.596	0.382	0.584	0.267	0.536	0.446	0.02	0.506
Compound_445	Nc1nc2NCC(=Nc2c(=O)[nH]1)CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O	0.657	0.672	0.155	0.539	0.484	0.653	0.014	0.365	0.45	0.063	0.5
Compound_446	CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)N(C)C)O[C@@H]2C[C@H](O)[C@H]([C@@H](O2)C)O[C@H]2CCC(=O)[C@H](O2)C)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O	0.929	0.937	0.106	0.635	0.896	0.923	0.925	0.899	0.554	0.49	0.918
Compound_447	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1NCN[C@H]2N	0.606	0.578	0.02	0.521	0.364	0.634	0.004	0.048	0.335	0.078	0.413
Compound_448	OP(=O)(C(c1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)CCC(=O)O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)(F)F)O	0.49	0.509	0.004	0.261	0.827	0.563	0.919	0.103	0.327	0.066	0.099
Compound_449	N[C@H]1CC[C@H]([C@@H](N1)C)CNCCN1C(=CN=C([C@H]1O)NCC(c1ccccn1)(F)F)Cl	0.364	0.506	0.003	0.317	0.205	0.499	0.284	0.687	0.089	0.012	0.108
Compound_450	OSCCNC(=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.714	0.679	0.025	0.377	0.315	0.645	0.016	0.116	0.39	0.026	0.51
Compound_451	O1CCN(CC1)c1ccc(cc1)Nc1nc(cn2c1ncc2)c1ccc2c(c1)[nH]nc2	0.499	0.661	0.985	0.62	0.701	0.673	0.99	0.869	0.52	0.047	0.392
Compound_452	O=CC1=C[C@H](N[C@@H]2C(=C)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H](C1=O)O)O	0.339	0.584	0.042	0.51	0.151	0.771	0.013	0.969	0.36	0.5	0.469
Compound_453	NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1CCCCC1)CCC(=O)O)NC(=O)C(=O)[C@H](NC(=O)OCc1ccccc1)CC1CCCCC1	0.368	0.453	0.058	0.222	0.197	0.826	0.043	0.743	0.396	0.117	0.257
Compound_454	CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)N(C)C)O[C@H]2C[C@H](O)[C@H]([C@@H](O2)C)O[C@H]2CCC(=O)[C@H](O2)C)c2c([C@H]1O)cc1c(c2O)C(=O)c2c(C1=O)cccc2O	0.902	0.937	0.085	0.55	0.908	0.913	0.888	0.8	0.541	0.524	0.936
Compound_455	COc1cc(cc(c1OCc1ccccc1)OC)C(=O)N[C@H]([C@H](CN(C(=O)CCN1C(=O)c2c(C1=O)cccc2)CC[C@@H]1CC[C@@H]2[C@@H](C1)OCO2)O)Cc1ccccc1	0.655	0.699	0.006	0.406	0.841	0.79	0.606	0.793	0.398	0.644	0.614
Compound_456	O=C(NCC[C@@H](C(=O)O)F)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.755	0.689	0.035	0.386	0.237	0.627	0.019	0.456	0.404	0.047	0.319
Compound_457	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.123	0.643	0.0	0.303	0.564	0.487	0.003	0.073	0.294	0.347	0.038
Compound_458	OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.399	0.569	0.006	0.415	0.645	0.597	0.011	0.545	0.357	0.545	0.114
Compound_459	O=C([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(F)(F)F)c1sc2c(n1)nc(nc2)C1CC1)NCc1ccc(c(c1)F)OC(F)(F)F	0.548	0.516	0.394	0.435	0.58	0.66	0.899	0.859	0.372	0.192	0.203
Compound_460	ClCCN1C(=O)O[C@]2(C1=O)C[C@]1(CC)C=CCN3[C@@H]1[C@@]1([C@H]2N(C)c2c1cc(c(c2)OC)[C@]1(C[C@H]2CN(CCc4c1[nH]c1c4cccc1)C[C@](C2)(O)CC)C(=O)OC)CC3	0.786	0.769	0.303	0.466	0.832	0.653	0.939	0.87	0.485	0.975	0.919
Compound_461	Cc1nc2c([nH]1)cc(cc2)n1ncc(c1N)C(=O)c1cc2c([nH]1)cccc2	0.399	0.69	1.001	0.538	0.639	0.652	0.986	0.796	0.438	0.165	0.737
Compound_462	OC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)[nH]c(n2)N	0.542	0.559	0.012	0.219	0.381	0.694	0.481	0.066	0.344	0.279	0.552
Compound_463	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(C(=O)/C=C/c1n(cnc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)Cc1ccc2c(n1)c(=O)[nH]c(n2)N	0.602	0.658	0.014	0.49	0.394	0.548	0.252	0.135	0.401	0.022	0.345
Compound_464	CCC(=O)[C@H](c1cc[n+](cc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)C	0.221	0.695	0.135	0.593	0.491	0.648	0.148	0.27	0.392	0.098	0.634
Compound_465	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O[C@H]([C@@H]1O)[n+]1ccc(c(c1)C(=O)N)[C@@H]1CCCCC1=O	0.238	0.666	0.059	0.571	0.544	0.648	0.25	0.17	0.409	0.17	0.58
Compound_466	O=C([C@H](c1cc[n+](cc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)C[C@@H](C(=O)O)N	0.293	0.655	0.037	0.435	0.605	0.65	0.222	0.092	0.399	0.081	0.558
Compound_467	O=C(NCCCN(=O)=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.741	0.649	0.039	0.394	0.312	0.638	0.007	0.262	0.405	0.038	0.429
Compound_468	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=C(C[C@@H]([C@@H]1O)O)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O	0.655	0.659	0.062	0.451	0.445	0.644	0.014	0.133	0.417	0.117	0.401
Compound_469	CCCC[C@H](N1CCN[C@@H](C1=O)Cc1ccccc1)C(=O)O	0.295	0.293	0.118	0.151	0.006	0.008	0.0	0.007	0.115	0.029	0.051
Compound_470	O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(n2)cc(c(c1)N(C)C)C	0.539	0.674	0.016	0.416	0.603	0.647	0.755	0.125	0.388	0.425	0.546
Compound_471	OOn1cc(c2c1cccc2)C[C@@H](C(=O)O)N	0.286	0.433	0.229	0.326	0.141	0.336	0.178	0.627	0.055	0.158	0.712
Compound_472	FCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCNC(N)N)C	0.133	0.341	0.02	0.329	0.036	0.162	0.002	0.165	0.413	0.058	0.201
Compound_473	COc1cc(C#N)c(cc1CCNCc1ccccc1O)OC	0.234	0.532	0.376	0.402	0.593	0.255	0.024	0.14	0.409	0.002	0.244
Compound_474	CCNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)CN1CCCC1	0.076	0.601	0.062	0.246	0.085	0.604	0.257	0.722	0.406	0.113	0.142
Compound_475	CCOC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OC)C	0.952	0.744	0.961	0.527	0.599	0.562	0.013	0.24	0.898	0.047	0.901
Compound_476	CN(C(=O)c1c(O)c2ccccc2n(c1=O)C)c1ccccc1	0.448	0.714	0.387	0.415	0.689	0.851	0.779	0.057	0.415	0.043	0.133
Compound_477	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C	0.936	0.727	0.334	0.508	0.947	0.918	0.998	0.738	0.95	0.955	0.803
Compound_478	ON=C1/C(=C\2/C(=O)Nc3c2cccc3)/Nc2c1cccc2	0.514	0.784	0.97	0.476	0.581	0.778	0.993	0.274	0.482	0.551	0.912
Compound_479	N#C[C@@H]1CCCN1C(=O)CNC12C[C@H]3C[C@H](C1)CC(C2)(C3)O	0.106	0.449	0.014	0.306	0.408	0.298	0.01	0.075	0.378	0.004	0.522
Compound_480	CCCCN(C[C@@H](c1cc(Cl)cc2c1c1ccc(cc1/C/2=C/c1ccc(cc1)Cl)Cl)O)CCCC	0.554	0.476	0.865	0.328	0.715	0.918	0.008	0.185	0.404	0.88	0.458
Compound_481	CCN(C(=O)c1c(O)c2c(Cl)cccc2n(c1=O)C)c1ccccc1	0.398	0.779	0.375	0.438	0.924	0.853	0.727	0.099	0.31	0.048	0.262
Compound_482	Nc1nc2cc[nH]c2c(=O)[nH]1	0.194	0.448	0.253	0.455	0.262	0.617	0.001	0.049	0.646	0.024	0.534
Compound_483	COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)OC)/O)ccc1OC	0.775	0.726	0.672	0.725	0.734	0.883	0.979	0.718	0.644	0.659	0.95
Compound_484	COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1)N(=O)=O)C(=O)O[C@H]1CCN(C1)Cc1ccccc1)C	0.413	0.891	0.333	0.448	0.905	0.661	0.778	0.916	0.333	0.645	0.67
Compound_485	COc1ccc2c(c1)c1CCN=C3c1n2CCN3C	0.519	0.712	0.694	0.429	0.319	0.791	0.013	0.064	0.416	0.03	0.253
Compound_486	CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C	0.681	0.762	0.553	0.608	0.789	0.664	0.994	0.386	0.282	0.01	0.709
Compound_487	COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)O[C@@H]1CCCN(C1)Cc1ccccc1)C	0.952	0.743	0.17	0.459	0.829	0.473	0.613	0.906	0.717	0.835	0.736
Compound_488	CN1CCC[C@H]1CCNC(=O)c1cn2c3cc4ccccc4cc3oc3c2c(c1=O)cc(c3N1CC[C@@H](C1)c1cnccn1)F	0.68	0.628	0.044	0.222	0.67	0.664	0.965	0.1	0.428	0.126	0.375
Compound_489	CC(=O)C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)N(=O)=O	0.668	0.574	0.269	0.396	0.477	0.36	0.999	0.612	0.463	0.982	0.829
Compound_490	OC(=O)CC[C@@H]1CC[C@@](CC1)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(cc1)Cl	0.505	0.546	0.569	0.35	0.776	0.778	0.466	0.25	0.341	0.915	0.278
Compound_491	O=CC[N+](C)(C)C	0.181	0.118	0.079	0.484	0.023	0.203	0.012	0.572	0.111	0.017	0.118
Compound_492	O=C1NC(=O)[C@H]([C@@H]1c1c[nH]c2c1cccc2)c1cn2c3c1cccc3CCC2	0.497	0.588	0.734	0.3	0.546	0.654	0.953	0.56	0.577	0.012	0.796
Compound_493	CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O	0.532	0.167	0.04	0.406	0.144	0.102	0.094	0.191	0.372	0.506	0.088
Compound_494	O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O	0.49	0.207	0.005	0.273	0.159	0.355	0.042	0.005	0.336	0.229	0.234
Compound_495	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)O	0.442	0.207	0.005	0.288	0.159	0.355	0.042	0.005	0.336	0.229	0.234
Compound_496	O=C1O[C@@H]2[C@H]([C@@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C	0.849	0.692	0.01	0.398	0.894	0.682	0.464	0.56	0.388	0.136	0.762
Compound_497	O[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O	0.643	0.322	0.07	0.328	0.272	0.227	0.23	0.605	0.173	0.262	0.108
Compound_498	O=CNc1coc2c(c1=O)cc(c(c2)NS(=O)(=O)C)Oc1ccccc1	0.952	0.891	0.875	0.551	0.576	0.572	0.91	0.232	0.441	0.309	0.747
Compound_499	O[C@@H]1C[C@H]2CC[C@@H](C1)N2C	0.318	0.214	0.008	0.126	0.007	0.098	0.002	0.206	0.072	0.06	0.033
Compound_500	OC(=O)[C@H](Cc1c(O)[nH]c2c1cccc2)N	0.372	0.473	0.505	0.269	0.74	0.636	0.036	0.223	0.053	0.005	0.128
Compound_501	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O	0.505	0.227	0.005	0.29	0.159	0.17	0.042	0.005	0.336	0.645	0.19
Compound_502	NC(=C)C(=O)O	0.188	0.126	0.017	0.13	0.48	0.025	0.793	0.053	0.518	0.022	0.721
Compound_503	O[C@H](CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2	0.227	0.647	0.703	0.265	0.753	0.564	0.838	0.412	0.252	0.401	0.569
Compound_504	CC=C(CCC(=O)O)N	0.023	0.07	0.069	0.167	0.129	0.003	0.626	0.017	0.167	0.001	0.153
Compound_505	Oc1c(O)c2ccccc2n(c1=O)C	0.241	0.601	0.709	0.485	0.248	0.492	0.801	0.375	0.511	0.01	0.105
Compound_506	Clc1ccc(cc1)NC(=O)N=c1cc([nH]n1c1ccccc1)C(C)(C)C	0.379	0.694	0.909	0.67	0.698	0.902	0.869	0.558	0.616	0.708	0.409
Compound_507	N/C=C/S	0.31	0.082	0.059	0.401	0.142	0.095	0.005	0.138	0.959	0.896	0.71
Compound_508	NC(=O)C(=C)N	0.283	0.154	0.011	0.269	0.144	0.017	0.459	0.009	0.71	0.858	0.812
Compound_509	CC(=O)NCCSSCCNC(=O)[C@@H]1CC[C@H](CC1)NC(=O)c1nccnc1C(=O)O	0.223	0.512	0.003	0.32	0.472	0.372	0.004	0.114	0.391	0.26	0.348
Compound_510	O=c1[nH]c(CN2CCCC2=N)c(c(=O)[nH]1)Cl	0.085	0.344	0.044	0.45	0.13	0.636	0.012	0.116	0.725	0.038	0.361
Compound_511	CC=C(C1=N[C@H](CS1)C(=O)O)N	0.109	0.418	0.039	0.375	0.359	0.019	0.006	0.391	0.042	0.005	0.433
Compound_512	BrC1=C[C@@H]2C(=N1)C(=O)NCC[C@@H]2C1=NC(=NC1=O)N	0.247	0.456	0.437	0.45	0.28	0.588	0.001	0.972	0.448	0.002	0.5
Compound_513	CCCOCCOCCOCCCNC1C(N)C(=O)C1=O	0.027	0.422	0.017	0.174	0.322	0.566	0.001	0.002	0.293	0.026	0.272
Compound_514	COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C=O)C(=O)O	0.29	0.463	0.032	0.298	0.398	0.636	0.001	0.309	0.397	0.574	0.443
Compound_515	OC[C@H]1CN(C[C@@H]1O)CC1=CN[C@@H]2[C@H]1N=CNC2=O	0.236	0.449	0.007	0.31	0.04	0.088	0.001	0.192	0.052	0.006	0.32
Compound_516	OC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)/C(=C\1/Nc3c([C@]1(C)O)cccc3)/C(=O)N2	0.576	0.586	0.066	0.332	0.283	0.499	0.178	0.192	0.354	0.095	0.396
Compound_517	CC=C(C(=O)O)N	0.152	0.124	0.033	0.18	0.383	0.007	0.917	0.066	0.511	0.049	0.401
Compound_518	S/C=C/NC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O	0.05	0.131	0.003	0.265	0.13	0.198	0.002	0.12	0.161	0.025	0.134
Compound_519	CNC(=C)C(=O)O	0.075	0.142	0.018	0.146	0.415	0.001	0.034	0.316	0.341	0.106	0.677
Compound_520	O=C[C@H]([C@H]1SCC(=C(N1)C(=O)O)C)NC(=O)Cc1cccs1	0.103	0.463	0.024	0.247	0.374	0.579	0.0	0.144	0.306	0.625	0.202
Compound_521	CNC(=CC)C(=O)O	0.089	0.154	0.036	0.181	0.538	0.002	0.032	0.214	0.341	0.078	0.458
Compound_522	Clc1ccc(cc1)C1CCC(=C2C(=C(O)c3c(C2=O)cccc3)O)CC1	0.698	0.642	0.798	0.534	0.973	0.943	0.983	0.938	0.364	0.689	0.958
Compound_523	Oc1ccc(cc1)CC[C@]1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)N)O)C1CCCC1	0.7	0.676	0.288	0.536	0.94	0.859	0.924	0.533	0.587	0.883	0.726
Compound_524	OC(=O)[C@H](CC1=CC(=O)C(=CC1=O)O)N	0.189	0.355	0.021	0.236	0.003	0.036	0.028	0.625	0.086	0.009	0.044
Compound_525	CCC1=C(C)C(=O)N/C/1=C/C1=NC(=Cc2[nH]c(c(c2C)CCC(=O)O)C=C2NC(=O)C(=C2CC)C)C(=C1CCC(=O)O)C	0.682	0.498	0.349	0.349	0.649	0.654	0.307	0.719	0.298	0.046	0.732
Compound_526	NC(=Cc1ccccc1)C(=O)O	0.354	0.298	0.049	0.252	0.331	0.302	0.873	0.006	0.462	0.011	0.345
Compound_527	OCCONC(=O)C1=CC=C([C@H](C1=Nc1ccc(cc1F)I)F)F	0.612	0.667	1.001	0.678	0.732	0.649	0.837	0.719	0.379	0.09	0.673
Compound_528	CC(CCn1c(=O)c(C2=Nc3ccc(cc3S(=O)(=O)N2)NS(=O)(=O)C)c(c2n1ccc2)O)C	0.595	0.546	0.085	0.418	0.54	0.658	0.017	0.139	0.35	0.795	0.21
Compound_529	C[C@H](c1ccccc1)NC1C(=O)C(=O)C1Nc1ccncc1	0.04	0.655	0.55	0.304	0.548	0.61	0.002	0.007	0.28	0.158	0.799
Compound_530	CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1c[nH]c2c1cccn2	0.25	0.626	0.149	0.216	0.181	0.702	0.071	0.278	0.135	0.146	0.145
Compound_531	CC(CCn1c(=O)c(C2=NS(=O)(=O)c3c(N2)cccc3)c(c2c1cccc2)O)C	0.623	0.516	0.888	0.532	0.466	0.675	0.457	0.966	0.161	0.028	0.157
Compound_532	O[C@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@@H](C1)[N+]2(C)C	0.05	0.568	0.01	0.25	0.009	0.047	0.003	0.013	0.194	0.005	0.079
Compound_533	C[C@@H]1CC[C@H](CC1)NCc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O	0.292	0.536	0.039	0.386	0.681	0.658	0.975	0.445	0.351	0.015	0.334
Compound_534	CC([C@@H]1N(Cc2ccccc2)C(=O)C(=C1O)C1=NS(=O)(=O)c2c1cccc2)C	0.645	0.601	0.565	0.534	0.186	0.693	0.848	0.949	0.34	0.097	0.206
Compound_535	N#CC(=C(O)C)C(=O)Nc1ccc(cc1)c1ccccc1	0.772	0.783	0.689	0.682	0.801	0.719	0.985	0.972	0.511	0.755	0.915
Compound_536	N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H]([C@]13C[C@@H]4C[C@H](C1)C[C@](C3)(C4)O)N)C2	0.126	0.501	0.105	0.325	0.72	0.499	0.022	0.319	0.387	0.019	0.587
Compound_537	Brc1ccc2c(c1)/C(=C\1/Nc3c(C1=O)cccc3)/C(=O)N2	0.54	0.65	0.965	0.552	0.64	0.651	0.968	0.73	0.542	0.826	0.944
Compound_538	C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C2)OC1c2ccccc2CCc2c1cccc2	0.183	0.642	0.144	0.408	0.156	0.201	0.001	0.223	0.102	0.004	0.164
Compound_539	O=C(c1ccccc1)C=CC(=C(C(=O)O)O)Cl	0.632	0.32	0.236	0.474	0.232	0.542	0.982	0.693	0.765	0.6	0.809
Compound_540	N#CC(=C(O)C)C(=O)Nc1ccc(c(c1)Cl)c1ccccc1Cl	0.814	0.761	0.967	0.824	0.957	0.817	0.999	0.945	0.522	0.893	0.953
Compound_541	CCOc1cccc(c1)c1ccc(cc1)NC(=O)/C(=C(\O)/C)/C#N	0.578	0.739	0.586	0.676	0.897	0.777	0.971	0.908	0.414	0.403	0.889
Compound_542	O=C(O[C@@H]1CO[C@](OC1)(C)C(=O)O)NCCNC(=O)O[C@@H]1CO[C@@](OC1)(C)C(=O)O	0.111	0.551	0.058	0.217	0.059	0.179	0.005	0.211	0.189	0.228	0.378
Compound_543	O=C(N1CCN(CC1)C(=O)O[C@@H]1CO[C@@](OC1)(C)C(=O)O)O[C@@H]1CO[C@](OC1)(C)C(=O)O	0.138	0.459	0.029	0.272	0.076	0.34	0.03	0.177	0.289	0.22	0.403
Compound_544	Oc1ccc(cc1)/N=N/c1c(N)n[nH]c1N	0.505	0.601	0.976	0.635	0.654	0.683	0.137	0.232	0.81	0.246	0.641
Compound_545	COc1cccc(c1)C(=C1C=Nc2c1c(ccn2)c1cc(F)cc(c1)F)O	0.389	0.776	0.852	0.682	0.649	0.387	0.914	0.906	0.426	0.479	0.745
Compound_546	COC(=O)C[C@@H]1ON=C(C1)c1ccc(cc1)O	0.642	0.299	0.355	0.584	0.509	0.486	0.779	0.904	0.327	0.059	0.685
Compound_547	O=C(c1ccccc1)C=CC=C(C(=O)O)O	0.61	0.312	0.48	0.346	0.107	0.453	0.978	0.66	0.782	0.308	0.537
Compound_548	O/N=C\1/C(=O)N(c2c1cc(F)cc2)Cc1cc(F)cc2c1OCOC2	0.496	0.628	0.993	0.553	0.43	0.831	0.911	0.567	0.486	0.714	0.456
Compound_549	CCCCO[C@@H]1CCC[C@@H]2C1=C(N[C@@H]2[C@H](C=O)CC)C(=O)O	0.52	0.633	0.079	0.214	0.282	0.259	0.017	0.029	0.264	0.615	0.384
Compound_550	CO[C@H]1CCC[C@H]2C1=C(N[C@H]2/C(=C\C)/C=O)C(=O)O	0.534	0.609	0.005	0.216	0.311	0.21	0.006	0.505	0.154	0.016	0.427
Compound_551	Nc1ncc2c(n1)nc(c(c2)c1ccccc1)N1CC=CC1	0.47	0.679	0.888	0.584	0.387	0.726	0.651	0.579	0.872	0.833	0.322
Compound_552	N#C/C(=C(\C1CC1)/O)/C(=O)Nc1ccc(cc1)c1ccccc1	0.643	0.74	0.306	0.66	0.89	0.753	0.979	0.98	0.48	0.57	0.931
Compound_553	N#C/C(=C(/O)\C)/C(=O)Nc1ccc(cc1Cl)c1ccccc1OC	0.671	0.831	0.808	0.636	0.794	0.772	0.996	0.985	0.47	0.951	0.931
Compound_554	CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC[C@@H](CC1)N)Cc1ccccc1	0.482	0.384	0.056	0.179	0.023	0.516	0.733	0.011	0.358	0.008	0.08
Compound_555	COc1cc(C)c2c(c1)c(C(=O)O[C@@H]1[C@@H](O)C=C[C@H]1O)c(cc2)O	0.578	0.723	0.928	0.699	0.915	0.786	0.477	0.943	0.505	0.678	0.765
Compound_556	Fc1ccc(c(c1)Cl)OC(C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)S(=O)(=O)C)(C)C	0.236	0.625	0.094	0.505	0.494	0.649	0.487	0.779	0.409	0.899	0.44
Compound_557	Fc1ccc2c(c1)c(O)c(c(=O)n2CCC1CC1)C1=Nc2ccccc2S(=O)(=O)N1	0.556	0.488	0.373	0.422	0.551	0.667	0.572	0.417	0.335	0.031	0.392
Compound_558	CC(N(c1cc(sc1C(=O)O)c1ccccc1)C(=O)[C@@H]1CC[C@@H](CC1)C)C	0.375	0.648	0.253	0.546	0.448	0.726	0.221	0.162	0.431	0.917	0.131
Compound_559	COc1ccc(cc1)OC(C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@](C2)(C3)C(=O)N)(C)C	0.118	0.616	0.039	0.28	0.292	0.772	0.487	0.056	0.397	0.037	0.404
Compound_560	CC(Oc1ccc(cc1F)CC[C@]1(CC(=CC(=O)O1)O)C1CCCC1)C	0.925	0.595	0.247	0.63	0.868	0.87	0.965	0.848	0.75	0.869	0.152
Compound_561	O[C@@H]1C=C[C@@](C=C1)(CC(=O)C(=O)O)C(=O)O	0.434	0.23	0.054	0.223	0.24	0.311	0.755	0.663	0.341	0.047	0.142
Compound_562	CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O	0.9	0.298	0.08	0.432	0.189	0.393	0.799	0.251	0.181	0.88	0.473
Compound_563	CCCCCCCCCc1cc(O)c2c(n1=O)cccc2	0.745	0.513	0.367	0.581	0.94	0.792	0.721	0.995	0.81	0.939	0.817
Compound_564	O=C[C@H](Cc1c[nH]c2c1ccc(c2O)NNc1ccccc1)N	0.423	0.707	0.91	0.432	0.65	0.656	0.301	0.748	0.517	0.053	0.407
Compound_565	CC[C@H](c1c(=O)oc2c(c1O)ccc(c2)OC)c1ccccc1	0.594	0.666	0.326	0.646	0.95	0.843	0.994	0.189	0.685	0.54	0.881
Compound_566	CC[C@H](c1c(=O)oc2c(c1O)cccc2)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C	0.526	0.69	0.197	0.498	0.578	0.748	0.261	0.599	0.364	0.952	0.664
Compound_567	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_568	CSc1nc(c([nH]1)Cc1cccs1)O	0.743	0.468	0.428	0.512	0.599	0.651	0.399	0.611	0.556	0.286	0.419
Compound_569	Clc1ccc(c(c1)Cl)c1nc(N)ncc1/N=N/c1ccccc1	0.682	0.752	0.991	0.81	0.916	0.871	0.172	0.638	0.939	0.046	0.179
Compound_570	O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C	0.987	1.0	0.113	0.761	0.878	0.793	0.007	0.355	0.104	0.998	0.5
Compound_571	N#C[C@@]1(CC[C@@H](CC1)C(=O)O)c1ccc(c(c1)OC1CCCC1)OC	0.636	0.547	0.127	0.402	0.823	0.698	0.4	0.634	0.207	0.044	0.522
Compound_572	C[C@H](Cn1cnc2c1ncnc2N)OC[P@@](=O)(N[C@H](C(=O)OC(C)C)C)Oc1ccccc1	0.573	0.805	0.245	0.349	0.692	0.564	0.21	0.146	0.496	0.23	0.622
Compound_573	Fc1ccccc1c1nc2c(n1)cn(cc2)Cc1ccc(nn1)c1ccc(cc1C(F)(F)F)C(F)(F)F	0.649	0.738	0.994	0.689	0.858	0.655	0.981	0.951	0.805	0.004	0.328
Compound_574	COC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1)C	0.936	0.727	0.334	0.508	0.947	0.918	0.998	0.738	0.95	0.955	0.803
Compound_575	O=N/C=c\1/ccccn1C	0.482	0.404	0.266	0.328	0.264	0.204	0.019	0.898	0.807	0.093	0.546
Compound_576	CO[C@@H]1CC[C@@H](CC1)C(=O)Nc1nccc(c1)c1ccnc(c1)Nc1ccc(cc1)F	0.561	0.609	0.433	0.51	0.194	0.815	0.132	0.836	0.458	0.367	0.208
Compound_577	O=C(C(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)(C)C)NC1[C@H]2CC3C[C@H]1CC(C2)(C3)C(=O)N	0.093	0.515	0.004	0.334	0.205	0.69	0.286	0.498	0.398	0.051	0.244
Compound_578	OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)N	0.022	0.724	0.01	0.339	0.115	0.25	0.001	0.177	0.169	0.038	0.176
Compound_579	O[C@@H]1CC[C@@H](CC1)NCc1cc(Br)cc(c1N)Br	0.29	0.443	0.329	0.371	0.588	0.652	0.002	0.571	0.362	0.034	0.377
Compound_580	F[C@@H]1C[C@@](C1)(N)C(=O)O	0.02	0.274	0.036	0.405	0.107	0.545	0.074	0.536	0.218	0.0	0.27
Compound_581	F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)[C@@H]1CC[C@@H](CC1)c1cccc2n1ncn2)N	0.316	0.641	0.022	0.473	0.24	0.724	0.038	0.743	0.41	0.009	0.07
Compound_582	O=C([C@H]([C@@H](C(=O)N1CCC(C1)(F)F)N)[C@@H]1CC[C@@H](CC1)c1ccc2n(c1)ncn2)N(C)C	0.265	0.663	0.09	0.497	0.24	0.652	0.475	0.683	0.297	0.004	0.093
Compound_583	Nc1nccn2c1c(nc2[C@@H]1C[C@](C1)(C)O)c1ccc2c(c1)nc(cc2)c1ccccc1	0.359	0.619	0.233	0.668	0.814	0.652	0.982	0.788	0.586	0.03	0.654
Compound_584	CCc1cc(CC[C@@]2(CC(=C(C(=O)O2)Cc2nn3c(n2)nc(cc3C)C)O)C2CCCC2)cc(n1)CC	0.735	0.719	0.006	0.467	0.704	0.717	0.986	0.718	0.384	0.781	0.75
Compound_585	O=C(N([C@@H]1CC[C@@H](CC1)c1cccnc1)C1CC1)c1ccc(cc1)[C@@](C(F)(F)F)(O)C	0.138	0.555	0.019	0.632	0.484	0.782	0.309	0.25	0.348	0.042	0.539
Compound_586	N=c1cc(C)n(c2c1cccc2)CCCCCCCCCCn1c(C)cc(=N)c2c1cccc2	0.665	0.594	0.845	0.608	0.255	0.713	0.391	0.897	0.846	0.008	0.314
Compound_587	CO[C@@]12[C@@H]3[C@@H](N3C)CN2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N	0.556	0.69	0.0	0.14	0.917	0.894	0.875	0.016	0.135	0.815	0.915
Compound_588	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncn(c2=N)C)COP(=O)(O)O	0.482	0.523	0.026	0.465	0.116	0.252	0.003	0.007	0.152	0.112	0.379
Compound_589	NC(=O)[C@H]([C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)CCC(F)(F)F)CCC(F)(F)F	0.694	0.589	0.033	0.317	0.92	0.655	0.48	0.492	0.468	0.035	0.262
Compound_590	CCN(c1cc(cc(c1C)C(=O)NCc1c(C)cc([nH]c1=O)C)c1ccc(cc1)CN1CCOCC1)C1CCOCC1	0.448	0.649	0.009	0.351	0.55	0.781	0.916	0.751	0.426	0.615	0.538
Compound_591	CN1CCCN=C1C=Cc1cccs1	0.288	0.484	0.101	0.331	0.12	0.587	0.03	0.946	0.836	0.009	0.023
Compound_592	Fc1ccc(cc1)CN1[C@H]2[C@@H]3CC[C@H]([C@H]2C(=C(C1=O)C1=NS(=O)(=O)c2c(N1)ccc(c2)NS(=O)(=O)C)O)C3	0.709	0.478	0.405	0.599	0.655	0.653	0.143	0.967	0.401	0.353	0.3
Compound_593	COc1cccc(c1)N1CCN(CC1)C1=Nc2c(F)cccc2[C@@H](N1c1cc(ccc1OC)C(F)(F)F)CC(=O)O	0.517	0.55	0.755	0.509	0.94	0.374	0.929	0.787	0.391	0.035	0.333
Compound_594	CCCN1C(=O)[C@H](CCC)C(=O)c2c1[nH]c(n2)[C@H]1C[C@H]2C[C@@H]1[C@H]1[C@@H]2O1	0.652	0.52	0.075	0.417	0.53	0.664	0.073	0.276	0.417	0.048	0.159
Compound_595	O=C1/C(=C/c2ccc(cc2)/C=C/2\[C@@H]3CC[C@@](C2=O)(C3(C)C)CS(=O)(=O)O)/[C@@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C	0.802	0.897	0.105	0.381	0.628	0.679	0.233	0.876	0.37	0.995	0.332
Compound_596	O[C@@H](CN(S(=O)(=O)C)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)c1cc2ccccc2n(c1=O)C(C)C	0.459	0.609	0.344	0.407	0.23	0.713	0.058	0.212	0.402	0.75	0.401
Compound_597	O=C(N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@@H]1C[C@@H](c2c1cccc2)CC(=O)N)Cc1ccccc1)O)Cc1ccccc1)O[C@@H]1COCC1	0.531	0.701	0.001	0.324	0.538	0.897	0.775	0.211	0.334	0.027	0.858
Compound_598	O=C(C1=C(O)[C@H]2[C@]34[C@](C1)(O)[C@@H](Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1)NC(c1onc(n1)c1ccccc1)(C)C	0.675	0.616	0.639	0.346	0.802	0.675	0.24	0.81	0.312	0.168	0.25
Compound_599	CCn1c(cc2c1nc(Nc1nn(c(c1)C)C)c1c2n(C)cn1)C(=O)N(C1CC1)C1CC1	0.673	0.65	0.471	0.419	0.671	0.652	0.956	0.505	0.581	0.767	0.091
Compound_600	COc1ccc(c(c1)Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(c1)NC(=O)C(N)(C)C)Cl	0.416	0.497	0.612	0.469	0.547	0.676	0.658	0.408	0.256	0.773	0.254
Compound_601	OC(=O)[C@H](CCCN[P@@](=O)(NS(=O)(=O)O)N)N	0.039	0.077	0.002	0.167	0.252	0.361	0.001	0.001	0.037	0.0	0.479
Compound_602	O[C@@H]1OC(=C([C@@H]([C@H]1O)O)O)C(=O)O	0.589	0.258	0.044	0.235	0.06	0.44	0.079	0.56	0.527	0.628	0.029
Compound_603	CCN(C(=O)c1c(O)c2c(CC)cccc2n(c1=O)C)c1ccccc1	0.417	0.707	0.136	0.406	0.583	0.778	0.376	0.082	0.402	0.167	0.181
Compound_604	O=C(N(C)C)N[C@@H]1CC[C@@H](CC1)CCN1CCN(CC1)c1cccc(c1Cl)Cl	0.192	0.373	0.742	0.323	0.373	0.811	0.401	0.792	0.46	0.114	0.033
Compound_605	COc1cc(C[N+]2(CCOCC[C@H]3CC[C@H]4C[C@H]3C4(C)C)CCOCC2)c(cc1OC)Br	0.271	0.624	0.261	0.592	0.687	0.098	0.015	0.218	0.369	0.812	0.463
Compound_606	CN1C[C@@H]2[C@H](C1)[C@H]2CN(C(=O)c1ncn(c1)C)Cc1ccc(c(c1)Cl)F	0.577	0.72	0.674	0.295	0.345	0.645	0.278	0.361	0.664	0.848	0.181
Compound_607	Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)N1C[C@H](C)[C@@]([C@@H](C1)C)(O)c1ccccc1)C(C)(C)C	0.104	0.677	0.779	0.38	0.086	0.596	0.182	0.29	0.401	0.685	0.212
Compound_608	CC([C@@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C	0.072	0.392	0.022	0.175	0.038	0.052	0.11	0.011	0.362	0.113	0.01
Compound_609	CC(CNC(=O)[C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)CN1CCCC1)C	0.091	0.569	0.046	0.257	0.085	0.604	0.257	0.682	0.415	0.003	0.095
Compound_610	Clc1ccc2c(c1)c(c[nH]2)C(=O)C=C(c1nnn[nH]1)O	0.496	0.603	0.981	0.617	0.481	0.663	0.41	0.246	0.903	0.222	0.731
Compound_611	O[C@H]1C[C@H](O)C(=C)/C(=C/C=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](C(C)C)C)C)C)/C1	0.959	1.0	0.383	0.782	0.935	0.951	0.18	0.992	0.364	0.992	0.926
Compound_612	OCCNC(=O)c1c(O)c2ncc(cc2n(c1=O)C)Cc1ccc(cc1)F	0.606	0.536	0.13	0.319	0.232	0.512	0.006	0.193	0.433	0.008	0.277
Compound_613	O[C@@H]1CC[C@@H](CC1)Nc1ncc2c(n1)n([C@@H]1COCC1)c(n2)Nc1c(F)cc(cc1F)F	0.723	0.588	0.556	0.578	0.719	0.647	0.859	0.182	0.44	0.403	0.734
Compound_614	N#Cc1ccc(c2c1cccc2)N1[C@@H]2CC[C@H]1C[C@H](C2)O	0.565	0.436	0.134	0.538	0.682	0.231	0.027	0.653	0.505	0.628	0.645
Compound_615	CC1=CC[C@@H](CC1)C(=O)N(c1cc(sc1C(=O)O)C#CC(C)(C)C)[C@@H]1CC[C@@](CC1)(O)CO[C@@H]1COCC1	0.53	0.799	0.016	0.366	0.5	0.769	0.107	0.262	0.437	0.893	0.707
Compound_616	CNC(=O)c1ccc(cc1)Nc1ncc(c(n1)NCc1nccnc1N(S(=O)(=O)C)C)C(F)(F)F	0.578	0.589	0.084	0.346	0.437	0.616	0.327	0.881	0.421	0.353	0.645
Compound_617	OC[C@@H](C(=O)N(CC1CCCCC1)CCN1[C@@H]2CC[C@H]1C[C@H](C2)c1cccc(c1)C(=O)N)O	0.299	0.391	0.033	0.287	0.02	0.739	0.284	0.005	0.259	0.075	0.329
Compound_618	O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(OP(=O)(O)O)C(F)(F)F)Cc1ccccc1)Nc1cccnc1C	0.608	0.643	0.025	0.536	0.778	0.566	0.982	0.817	0.393	0.421	0.387
Compound_619	C[C@@H]1CN(CCN1c1cnc(cn1)C(O)(C)C)c1nnc(c(c1C)C)Cc1ccccc1	0.337	0.749	0.193	0.457	0.258	0.668	0.048	0.101	0.597	0.218	0.159
Compound_620	N[C@@H](C[C@@H]1C=Nc2c1cccc2)COc1cncc(c1)c1ccc2c(c1)ccnc2	0.484	0.715	0.91	0.61	0.338	0.626	0.942	0.628	0.358	0.254	0.924
Compound_621	C[C@H]([C@H]([C@H]1NC(=CS1)C(=O)OCC=C)C=O)OC(=O)C	0.176	0.501	0.118	0.591	0.744	0.304	0.006	0.975	0.332	0.778	0.833
Compound_622	OC[C@H]([C@H]([C@@H](C(=O)CO)OC)O)O	0.331	0.167	0.028	0.333	0.03	0.094	0.038	0.02	0.06	0.181	0.13
Compound_623	OC(=O)Cn1c(O)c(nc1[C@H]([C@@H](O)C)N)Cc1c[nH]c2c1c(F)ccc2	0.61	0.508	0.729	0.41	0.586	0.648	0.39	0.372	0.169	0.244	0.395
Compound_624	O=C([C@H](c1ccc(cc1)N1CCNC1=O)C)N=C1N=NC(=C1)C1CC1	0.406	0.418	0.172	0.493	0.402	0.726	0.051	0.811	0.744	0.002	0.139
Compound_625	OO[C@]1(Cc2ccc(cc2)Br)N=C2N(C1=O)C=C(N[C@H]2Cc1ccccc1)c1ccc(cc1)O	0.668	0.58	0.236	0.376	0.29	0.646	0.132	0.662	0.423	0.321	0.556
Compound_626	OO[C@]1(Cc2ccc(cc2)I)N=C2N(C1=O)C=C(N[C@@H]2Cc1ccccc1)c1ccc(cc1)O	0.65	0.56	0.236	0.376	0.394	0.595	0.104	0.662	0.391	0.111	0.59
Compound_627	OO[C@]1(Cc2ccc3c(c2)cccc3)N=C2N(C1=O)C=C(N[C@H]2Cc1ccccc1)c1ccc(cc1)O	0.654	0.639	0.416	0.46	0.471	0.658	0.843	0.979	0.488	0.069	0.53
Compound_628	OO[C@]1(Cc2ccc(cc2)O)N=C2N(C1=O)C=C(N[C@H]2CC1CCCC1)c1ccc(cc1)O	0.653	0.523	0.063	0.472	0.163	0.623	0.078	0.811	0.447	0.203	0.463
Compound_629	O=CC1=CNC(=CS[C@@H]1c1nnn(c1)C)C(=O)O	0.406	0.509	0.023	0.227	0.625	0.359	0.007	0.196	0.35	0.047	0.436
Compound_630	C/C=C(\CCC(=O)O)/N	0.023	0.07	0.069	0.167	0.129	0.003	0.626	0.017	0.167	0.001	0.153
Compound_631	OC[C@H]([C@@H](CN1C[C@H]([C@@H]([C@H]1CO)O)O)O)OS(O)(O)O	0.071	0.432	0.038	0.119	0.141	0.363	0.043	0.024	0.265	0.059	0.479
Compound_632	OC[C@@H]([C@H]1N=C(C(=O)N1CC(=O)O)Cc1cnc[nH]1)N	0.343	0.241	0.02	0.128	0.192	0.714	0.003	0.042	0.071	0.009	0.467
Compound_633	O=CC=C(Nc1cc(C[C@@H](C(=O)O)N)c(cc1O)O)COc1ccc(cc1)C	0.621	0.651	0.869	0.435	0.805	0.647	0.036	0.947	0.331	0.11	0.433
Compound_634	O=N(=O)c1cccc(c1)/N=C\1/N=CCC(=N1)c1cccc(c1)Cn1cncn1	0.693	0.598	0.746	0.575	0.46	0.734	0.612	0.284	0.468	0.105	0.786
Compound_635	Nc1nc(c(s1)C1=NC(=Nc2ccc(cc2)N2CCOCC2)N=CC1)C	0.505	0.611	0.487	0.547	0.149	0.766	0.007	0.606	0.263	0.027	0.175
Compound_636	CC=CC(=O)C(=O)O	0.676	0.084	0.104	0.254	0.105	0.011	0.977	0.834	0.155	0.673	0.58
Compound_637	SC=CNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O	0.05	0.131	0.003	0.265	0.13	0.198	0.002	0.12	0.161	0.025	0.134
Compound_638	OC[C@H]([C@H]([C@H](Cn1c(O)c(CCC(=O)O)nc2c1nc(=O)[nH]c2=O)O)O)O	0.527	0.307	0.01	0.265	0.532	0.656	0.004	0.032	0.028	0.226	0.149
Compound_639	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_640	O=CC=CN[C@H]([C@@](S(=O)=O)(Cn1ccnn1)C)C(=O)O	0.236	0.356	0.147	0.377	0.389	0.241	0.115	0.123	0.298	0.047	0.435
Compound_641	N#[N+]CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	0.202	0.617	0.55	0.366	0.064	0.797	0.125	0.86	0.55	0.251	0.394
Compound_642	CCSCc1ccc2c(c1)c1c3C(=O)NCc3c3c4c1n2[C@@H]1C[C@@H]([C@](O1)(n4c1c3cc(cc1)CSCC)C)C(=O)OOC	0.628	0.766	0.693	0.619	0.791	0.726	0.997	0.192	0.317	0.05	0.809
Compound_643	Cn1cnc2c1n(C)cnc2=N	0.124	0.548	0.073	0.397	0.182	0.248	0.004	0.727	0.665	0.108	0.086
Compound_644	C=CC[S@](=O)C/C=C/S	0.613	0.146	0.24	0.573	0.316	0.082	0.974	0.947	0.555	0.999	0.7
Compound_645	COCCNCc1ccc(nc1)c1sc2c(c1)nccc2Oc1ccc(cc1F)NC(=S)NC(=O)Cc1ccc(cc1)F	0.677	0.578	0.314	0.424	0.697	0.69	0.988	0.483	0.411	0.823	0.418
Compound_646	NC[C@@H](C(=O)Nc1ccc2c(c1)ccnc2)c1ccc(cc1)COC(=O)c1ccc(cc1C)C	0.29	0.653	0.979	0.517	0.384	0.733	0.89	0.198	0.625	0.002	0.449
Compound_647	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OP(=O)(O)O)O	0.777	0.766	0.893	0.649	0.877	0.569	0.925	0.724	0.675	0.047	0.521
Compound_648	CCN1C(=O)CNc2c1nc(cn2)c1ccc(nc1C)c1[nH]cnn1	0.379	0.721	0.265	0.511	0.589	0.666	0.093	0.401	0.44	0.036	0.339
Compound_649	O/N=C(/c1nonc1NCCNS(=O)(=O)N)\Nc1ccc(c(c1)Br)F	0.59	0.364	0.701	0.276	0.533	0.652	0.008	0.927	0.345	0.212	0.56
Compound_650	COc1ccc(cc1)[C@@H]1[C@@H](COc2c1ccc(c2)O)c1ccc(cc1)O	0.411	0.805	0.678	0.697	0.996	0.939	0.61	0.191	0.281	0.119	0.96
Compound_651	COc1ccc(c(c1)c1ccc(nc1N)NC(=O)c1ccnn1C)Cl	0.612	0.67	0.711	0.577	0.533	0.691	0.906	0.95	0.655	0.068	0.443
Compound_652	COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)CNc1nc(C)nc(c1C)N1CCC(CC1)c1ccc2c(n1)NCCC2	0.562	0.709	0.018	0.239	0.692	0.652	0.91	0.629	0.286	0.962	0.299
Compound_653	O=C1N(Cc2ccc(o2)C(F)(F)F)c2c([C@@]31COc1c3cc3OCOc3c1)cccc2	0.62	0.58	0.975	0.61	0.795	0.654	0.912	0.986	0.367	0.985	0.839
Compound_654	COc1cc(ccc1N1CCC(CC1)N1CCN(CC1)C)Nc1nc(NC2CCOCC2)c(nc1C(=O)N)CC	0.533	0.687	0.072	0.187	0.585	0.619	0.247	0.155	0.556	0.109	0.621
Compound_655	CCC=CCC=CCC=CCC=CCC=CCCCCO[C@H](C(=O)O)CC	0.639	0.108	0.043	0.361	0.255	0.147	0.987	0.548	0.082	0.872	0.57
Compound_656	O=C(Nc1ccccc1c1ccccc1)OC1CCN(CC1)CCN(C(=O)c1ccc(cc1)CN1CCC(CC1)C(=O)N)C	0.233	0.464	0.017	0.404	0.561	0.888	0.997	0.606	0.335	0.115	0.527
Compound_657	CNc1nc2cc(OC)c(cc2c(n1)c1cccc(c1)NC(=O)c1ccc(cc1)C(=O)OC)OC	0.465	0.683	0.995	0.726	0.855	0.794	0.9	0.759	0.807	0.125	0.808
Compound_658	OCCOc1ccc(cc1c1ccc(c(c1)C(C)(C)C)N1CCCC1)c1ccc(cc1)C(=O)O	0.08	0.62	0.016	0.53	0.95	0.997	0.972	0.918	0.347	0.019	0.5
Compound_659	CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O	0.297	0.446	0.021	0.162	0.617	0.568	0.005	0.033	0.145	0.008	0.414
Compound_660	CNC(=O)c1cc(Cl)c(cc1OC[C@H](CN1CCC2(CC1)Cc1c(O2)ccc(c1)Cl)O)OC(C(=O)O)(C)C	0.384	0.689	0.019	0.453	0.369	0.626	0.24	0.078	0.37	0.958	0.536
Compound_661	N#C[C@@H]1CCCN1C(=O)CN[C@H](CC1(c2nnn[nH]2)c2ccc(cc2CCc2c1ccc(c2)C(=O)N(C)C)C(=O)N(C)C)C	0.5	0.678	0.106	0.285	0.553	0.686	0.989	0.24	0.395	0.109	0.586
Compound_662	COc1cc2c(cc1OC[C@@H]1C[C@H]3[C@@H](C1)CN(C3)C)ncnc2Nc1ccc(c(c1F)Cl)Cl	0.679	0.655	0.997	0.3	0.792	0.811	0.428	0.588	0.532	0.941	0.827
Compound_663	CC/C(=C(\c1ccc2c(c1)cn[nH]2)/c1ccc(cc1)/C=C/C(=O)O)/c1ccc(cc1Cl)F	0.648	0.679	0.867	0.448	0.937	0.713	1.0	0.267	0.703	0.742	0.847
Compound_664	CO[C@@H]1CC[C@@H](CC1)N1C(=O)CNc2c1nc(cn2)c1ccc(nc1)C(O)(C)C	0.477	0.753	0.045	0.588	0.453	0.557	0.007	0.72	0.186	0.287	0.377
Compound_665	CSc1ccc(cc1)C(=O)/C=C/c1cc(C)c(c(c1)C)OC(C(=O)O)(C)C	0.592	0.491	0.703	0.594	0.574	0.74	0.561	0.173	0.27	0.738	0.875
Compound_666	O=C(N(C)C)CCn1nc(nc1c1ccncc1)Nc1ccc2c(c1)OC(O2)(F)F	0.482	0.722	0.832	0.726	0.493	0.622	0.18	0.944	0.445	0.023	0.457
Compound_667	COc1ccc2c(c1)c(CN1CCN(CC1)C)cn2S(=O)(=O)c1ccccc1Br	0.32	0.638	0.916	0.327	0.483	0.685	0.55	0.075	0.534	0.094	0.408
Compound_668	CNC(=O)c1c(C)oc2c1ccc(c2)Oc1ncnc2c1cc(OC)c(c2)OC	0.359	0.86	0.973	0.57	0.567	0.707	0.641	0.814	0.694	0.032	0.632
Compound_669	CCCCCCCCCCCCCCCOC(=O)CCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.449	0.998	0.912
Compound_670	C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@H](C[C@H]2O)N)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3	0.264	0.864	0.005	0.409	0.827	0.676	0.103	0.986	0.413	0.172	0.571
Compound_671	O=C(c1noc(c1)c1cc(Cl)c2c(c1)CN(C2=O)[C@H](C1CC1)C)N(C)C	0.361	0.735	0.405	0.591	0.707	0.669	0.67	0.701	0.495	0.883	0.46
Compound_672	Clc1cnc2c(c1)c(c[nH]2)Cc1ccc(nc1)NCc1ccc(nc1)C(F)(F)F	0.481	0.64	0.87	0.448	0.693	0.691	0.96	0.908	0.666	0.188	0.356
Compound_673	Nc1ccc(cn1)C#Cc1cnn2c1nc(cc2C(F)(F)F)c1ccc(cc1)C(F)(F)F	0.406	0.72	0.209	0.704	0.756	0.682	0.957	0.861	0.206	0.07	0.549
Compound_674	OCCN[C@H]1CCc2c1cccc2c1noc(n1)c1ccc(c(c1)C#N)OC(C)C	0.368	0.664	0.161	0.465	0.639	0.655	0.081	0.715	0.466	0.258	0.49
Compound_675	Fc1ccc(cc1)C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3C	0.488	0.712	0.32	0.184	0.199	0.281	0.269	0.794	0.152	0.037	0.276
Compound_676	COc1cc(ccc1Cl)N1CCN(CC1)C(=O)Cn1nc(c2c1nccc2)c1ncc[nH]1	0.406	0.778	0.88	0.544	0.667	0.659	0.904	0.593	0.433	0.237	0.175
Compound_677	Nc1ncc(nc1Nc1ccc2c(c1)cc[nH]2)c1ccncc1	0.557	0.814	0.957	0.579	0.543	0.702	0.89	0.824	0.912	0.554	0.776
Compound_678	CC(c1cc2[nH]c(=O)n(c(=O)c2cc1c1ccnn1C)NS(=O)(=O)C)C	0.658	0.557	0.597	0.506	0.394	0.566	0.948	0.82	0.427	0.323	0.414
Compound_679	NC(=O)O[C@H](c1ccccc1Cl)Cn1nncn1	0.25	0.52	0.305	0.433	0.133	0.648	0.032	0.01	0.131	0.021	0.392
Compound_680	OC(=O)CCNC(=O)c1ccc(cc1)[C@@H](Oc1cc(C)c(c(c1)C)c1ccc(cc1)C(C)(C)C)CCC(F)(F)F	0.344	0.459	0.113	0.471	0.795	0.984	0.783	0.454	0.402	0.058	0.078
Compound_681	C[C@@H](C(F)(F)F)Oc1ccc(cc1C(F)(F)F)c1onc(n1)c1ccc2c(c1)nc[nH]2	0.404	0.621	0.895	0.578	0.693	0.691	0.61	0.713	0.251	0.445	0.763
Compound_682	N#Cc1ccc(cc1Cl)c1ccn(n1)C[C@@H](NC(=O)c1[nH]nc(c1)[C@H](O)C)C	0.46	0.636	0.513	0.429	0.656	0.654	0.928	0.192	0.422	0.064	0.683
Compound_683	O=C(c1ccc2c(c1)[nH]c(n2)C)N1CCC2(CC1)CC(=O)c1c(C2)cnn1C(C)C	0.401	0.637	0.887	0.444	0.399	0.686	0.624	0.584	0.395	0.257	0.082
Compound_684	OC(=O)CNC(=O)c1ncc(cc1O)c1cccc(c1)Cl	0.52	0.519	0.684	0.378	0.269	0.441	0.009	0.894	0.365	0.606	0.232
Compound_685	OCCO[C@@H]1CC[C@@H](CC1)n1c(=O)c(cc2c1nc(N)nc2C)c1ccc(nc1)OC	0.652	0.508	0.779	0.609	0.236	0.45	0.004	0.927	0.237	0.004	0.574
Compound_686	COc1cc2c(ccnc2cc1OCC1(N)CC1)Oc1ccc2c(c1F)cc([nH]2)C	0.351	0.59	0.967	0.449	0.806	0.678	0.973	0.543	0.478	0.007	0.849
Compound_687	O=C([C@@H]1C[C@@]1(COc1cnc(nc1C)C)c1cccc(c1)F)Nc1ccc(cn1)F	0.491	0.67	0.85	0.549	0.507	0.626	0.94	0.936	0.368	0.147	0.445
Compound_688	O[C@@H](c1ccc(cc1)[C@@H](N)C)CNC(C)(C)C	0.01	0.14	0.001	0.1	0.002	0.041	0.0	0.0	0.078	0.001	0.034
Compound_689	O=C1CC[C@@H](C(=O)N1)N1Cc2c(C1=O)cccc2OCc1ccc(cc1)CN1CCOCC1	0.236	0.632	0.094	0.301	0.133	0.462	0.912	0.206	0.357	0.863	0.438
Compound_690	COc1cc(N)c(cc1C(=O)NCC1CCN(CC1)CC[C@@H](c1ccc(cc1)F)OC(=O)N)Cl	0.381	0.554	0.585	0.157	0.377	0.655	0.599	0.02	0.468	0.05	0.316
Compound_691	FC(c1cc(ccc1F)c1cnnc(c1)Cn1ccnc1C)F	0.752	0.712	0.929	0.63	0.454	0.659	0.927	0.197	0.758	0.002	0.111
Compound_692	N#CCC1(CN(C1)C1CCN(CC1)C(=O)c1ccnc(c1F)C(F)(F)F)n1ncc(c1)c1ncnc2c1cc[nH]2	0.505	0.594	0.669	0.422	0.681	0.654	0.933	0.824	0.421	0.026	0.43
Compound_693	CC[C@H](Nc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3c2ccc(cn2)C(=O)C2CC2)c(cc1C(=O)N)C)C	0.513	0.653	0.017	0.213	0.132	0.743	0.756	0.039	0.421	0.28	0.261
Compound_694	Fc1ccc(cc1)C(=O)CN1CCC(CC1)CN1Cc2c(C1=O)cccc2	0.35	0.703	0.743	0.362	0.103	0.605	0.053	0.686	0.421	0.688	0.154
Compound_695	CCN1CCN(C[C@H](C1)NC(=O)c1cc(Br)c(cc1OC)NC)C	0.131	0.596	0.491	0.217	0.199	0.644	0.021	0.04	0.415	0.369	0.321
Compound_696	Fc1ccc(c(c1)C(F)(F)F)N1CCN([C@@H](C1)C)S(=O)(=O)c1cccc(c1)[C@](C(F)(F)F)(O)C	0.09	0.669	0.093	0.534	0.523	0.665	0.552	0.524	0.36	0.015	0.353
Compound_697	NCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc(ccc2OCC[C@H](NC1=O)C(=O)NCC(=O)O)N(=O)=O	0.522	0.428	0.036	0.444	0.408	0.574	0.051	0.103	0.403	0.127	0.28
Compound_698	O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O	0.181	0.468	0.046	0.349	0.107	0.252	0.0	0.219	0.363	0.006	0.041
Compound_699	OCCCCCCCCCCCCC1=C(C)C(=O)C(=C(C1=O)OC)OC	0.886	0.581	0.46	0.512	0.025	0.521	0.987	0.837	0.102	0.041	0.918
Compound_700	CN(Cc1ccc2c(n1)c(O)c(cc2Cl)Cl)C	0.864	0.581	0.407	0.237	0.617	0.622	0.05	0.773	0.862	0.166	0.583
Compound_701	CC[N+](CCCn1c(c2ccccc2)c2cc(N)ccc2c2c1cc(=N)cc2)(CC)C	0.563	0.746	0.034	0.655	0.706	0.929	0.787	0.946	0.5	0.08	0.411
Compound_702	CN1CCC(CC1)(CC(=O)N([C@H](c1cc(Cl)cc2c1cccc2)C)C)c1ccc(cc1)F	0.42	0.657	0.69	0.159	0.3	0.638	0.058	0.436	0.783	0.156	0.277
Compound_703	O=c1cnc2c3n1[C@H](CN1CCC(CC1)NCc1ncc4c(c1)CCCO4)Cn3c(=O)cc2	0.702	0.491	0.022	0.255	0.244	0.674	0.012	0.242	0.441	0.087	0.136
Compound_704	CCC[C@@]([C@H]1C[C@]23C=C[C@@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C	0.657	0.789	0.014	0.323	0.596	0.46	0.05	0.717	0.177	0.833	0.92
Compound_705	FC(Oc1cc2cc(ccc2cc1OC(F)F)[C@](c1nn[nH]c1)(C(C)C)O)F	0.241	0.562	0.862	0.595	0.823	0.674	0.753	0.531	0.464	0.126	0.863
Compound_706	COc1ccc2c(c1)c(CCNC(=O)c1occc(=O)c1)c[nH]2	0.486	0.573	0.983	0.347	0.404	0.696	0.018	0.432	0.573	0.05	0.403
Compound_707	CN(CCn1cc(c2c1cc(Cl)cc2)C(=O)N1CCC2(CC1)OCc1c2cccc1)C	0.552	0.694	0.272	0.309	0.614	0.414	0.371	0.341	0.5	0.064	0.544
Compound_708	COCCOc1cc(cc(c1)OCCOC)Cn1c2ccccc2c(c1C(=O)O)c1ccc(cc1)C(C)(C)C	0.479	0.773	0.225	0.54	0.929	0.863	0.999	0.698	0.457	0.044	0.476
Compound_709	CN1CCC[C@H]1CCNC(=O)c1cn2c3cc4ccccc4cc3oc3c2c(c1=O)cc(c3N1CC[C@H](C1)c1cnccn1)F	0.68	0.628	0.044	0.222	0.67	0.664	0.965	0.1	0.428	0.126	0.375
Compound_710	Oc1ccc(cc1)[C@@H]1COc2c([C@@H]1c1ccc(cc1)O)ccc(c2C)O	0.505	0.752	0.81	0.654	0.993	0.967	0.516	0.83	0.308	0.295	0.924
Compound_711	COC(=O)c1cccc(c1)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C	0.132	0.493	0.016	0.109	0.29	0.801	0.105	0.14	0.473	0.011	0.372
Compound_712	O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)NNC(=O)[C@@H]1CCCNC1	0.347	0.468	0.007	0.208	0.216	0.548	0.002	0.07	0.409	0.05	0.589
Compound_713	CO[C@H](Cn1c(=O)n(c2c1c1cc(ccc1nc2)c1cncc(c1)C(O)(C)C)C)C	0.444	0.736	0.894	0.605	0.34	0.608	0.423	0.932	0.346	0.016	0.179
Compound_714	CC(=O)N(CCCn1c(=O)[nH]c2c(c1=O)cccc2)CCCCNCCCn1c(=O)[nH]c2c(c1=O)cccc2	0.462	0.47	0.273	0.337	0.204	0.701	0.208	0.051	0.547	0.012	0.172
Compound_715	NC(=O)[C@@H]([C@@H](c1nc2c([nH]1)ccc(c2)C(C)(C)C)N)C	0.134	0.453	0.851	0.36	0.273	0.755	0.136	0.138	0.386	0.194	0.56
Compound_716	COc1cc(/C=C/c2ccc(c(c2OP(=O)(O)O)OP(=O)(O)O)OC)cc(c1OC)OC	0.646	0.623	0.43	0.419	0.685	0.513	0.95	0.005	0.933	0.632	0.726
Compound_717	O=C(/C=C/c1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccc(cc1N)F	0.406	0.542	0.923	0.554	0.222	0.79	0.599	0.491	0.613	0.193	0.6
Compound_718	CCCCCCCCCCCCCCOc1ccc(o1)C(=O)OCC(=O)N(CC(=O)OCC)C	0.342	0.525	0.77	0.696	0.049	0.349	0.947	0.73	0.376	0.276	0.401
Compound_719	Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)NC(=N)N(S(=O)(=O)C1)C)F	0.465	0.589	0.275	0.592	0.149	0.74	0.927	0.74	0.389	0.02	0.387
Compound_720	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)NC(=O)C(F)(F)C)C	0.786	0.799	0.675	0.616	0.954	0.831	0.512	0.94	0.448	0.922	0.247
Compound_721	O=n1cccc(c1)c1nc2c(cc1[C@H](C(F)(F)F)Nc1ncnc3c1nccc3)cccc2Cl	0.599	0.644	0.975	0.626	0.847	0.653	0.94	0.901	0.641	0.856	0.806
Compound_722	O[C@@H]1CC[C@@H](CC1)NC(=O)[C@@H]1N[C@H]([C@]2([C@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)CC(C)(C)C	0.743	0.735	0.604	0.496	0.819	0.705	0.032	0.951	0.41	0.899	0.421
Compound_723	C[C@H]1O[C@@H](C)[C@H]2N(C1)c1c(CC32C(=O)NC(=O)NC3=O)cc2c(c1F)onc2N1[C@@H](C)COC1=O	0.724	0.739	0.398	0.365	0.698	0.656	0.766	0.429	0.367	0.935	0.655
Compound_724	FCCOCCOCCOc1ccc(cn1)C=Cc1ccc(cc1)NC	0.677	0.617	0.941	0.568	0.173	0.521	0.014	0.484	0.392	0.449	0.561
Compound_725	Fc1ccc(cc1)c1noc(c1COc1ccc(cn1)C(=O)N1CCS(=O)(=O)CC1)C	0.445	0.627	0.591	0.695	0.306	0.697	0.575	0.912	0.34	0.641	0.395
Compound_726	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c(C)ccc1c1ccc(cc1)SC	0.438	0.609	0.548	0.573	0.782	0.744	0.128	0.962	0.096	0.029	0.644
Compound_727	O=C1CCN(C=C1)c1c(F)cc(c(c1F)F)N1C[C@@H](OC1=O)CNc1ccon1	0.652	0.628	0.079	0.547	0.638	0.735	0.32	0.805	0.392	0.087	0.311
Compound_728	OCCN1CCN(CC1)[C@H]1CCCc2c(C1)ccc(c2OC)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl	0.641	0.524	0.165	0.256	0.417	0.549	0.89	0.399	0.416	0.117	0.76
Compound_729	N[C@H]1CCN(C1)c1nc2cc(nn2cc1C)[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1NS(=O)(=O)C	0.69	0.693	0.207	0.373	0.441	0.693	0.918	0.637	0.425	0.08	0.386
Compound_730	N#Cc1cc(ccc1F)NC(=O)[C@H]1c2ccccc2C(=O)N([C@@H]1c1cccnc1)CC(F)(F)F	0.581	0.535	0.873	0.706	0.638	0.499	0.91	0.874	0.454	0.066	0.92
Compound_731	SCCNC(=O)c1cccc(c1)C(=O)NCCS	0.172	0.236	0.394	0.285	0.043	0.663	0.005	0.012	0.741	0.02	0.537
Compound_732	OC(=O)Cc1ccc(cc1)N1CC[C@@H](C1)N[C@@H](c1cccc2c1cccc2)C	0.057	0.517	0.05	0.345	0.55	0.846	0.665	0.24	0.582	0.021	0.366
Compound_733	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C	0.477	0.671	0.439	0.21	0.726	0.598	0.722	0.721	0.701	0.941	0.58
Compound_734	CCCCC[C@H](/C=C/c1ccccc1/C=C/[C@H]([C@H](CCCC(=O)O)O)O)O	0.909	0.254	0.483	0.286	0.277	0.079	0.618	0.411	0.106	0.848	0.035
Compound_735	C[C@H]([C@@H](C(=O)N)NC(=O)[C@@]1(CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)Cc1ccccc1)O	0.428	0.429	0.004	0.225	0.029	0.259	0.018	0.131	0.147	0.007	0.36
Compound_736	Cn1ncc(c1)c1cnc2c(n1)n(nn2)[C@H](c1ccc2n(c1)ccn2)C	0.402	0.699	0.053	0.476	0.64	0.651	0.823	0.494	0.444	0.237	0.311
Compound_737	O[C@@H]1CCN(C1)c1ncc(cc1c1ccn[nH]1)C(=O)Nc1ccc(cc1)OC(Cl)(F)F	0.587	0.53	0.471	0.655	0.683	0.693	0.98	0.306	0.412	0.014	0.439
Compound_738	Clc1ccc(c(c1)Cl)[C@H](Cn1cncc1)OCc1ccc(cc1)C(F)(F)F	0.076	0.701	0.777	0.878	0.94	0.912	0.318	0.794	0.405	0.997	0.885
Compound_739	Clc1ccc(cc1)C1=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(c(c2)S(=O)(=O)C(F)(F)F)N[C@@H](CSc2ccccc2)CCN2CCOCC2)CC(CC1)(C)C	0.484	0.599	0.17	0.291	0.737	0.649	0.874	0.874	0.409	0.928	0.558
Compound_740	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)c1ccc(c(c1)Oc1cnc2c(c1)cc[nH]2)C(=O)NS(=O)(=O)c1ccc(c(c1)N(=O)=O)NCC1CCOCC1	0.575	0.659	0.112	0.329	0.67	0.651	0.995	0.828	0.407	0.918	0.494
Compound_741	OC[C@H]1O[C@H](Oc2ccc(cc2c2cccc(c2)CC(=O)O)CCCCCCc2ccc(c(c2)c2cccc(c2)CC(=O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O	0.243	0.598	0.03	0.381	0.976	0.914	0.499	0.504	0.269	0.355	0.555
Compound_742	C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)OC1CCCC1)Oc1cc(nc2c1ccc(c2Br)OC)c1csc(n1)NC(=O)C(C)C)C(=O)O	0.758	0.669	0.416	0.592	0.708	0.656	0.533	0.79	0.405	0.97	0.55
Compound_743	COc1ccc(cc1)S(=O)=O	0.848	0.348	0.97	0.563	0.036	0.179	0.909	0.059	0.782	0.982	0.162
Compound_744	CCOCCOC(=O)N[C@H]([C@H](C[C@@]1(NC=C(C1=O)[C@H]1c2ccccc2[C@@H]2[C@H]1OC(=O)N2)Cc1ccccc1)O)Cc1ccccc1	0.664	0.779	0.009	0.416	0.489	0.615	0.86	0.617	0.366	0.091	0.923
Compound_745	O/N=C/c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(C1=O)Cc1csc(n1)C)C(C)C)O)CC(C)C	0.568	0.634	0.177	0.356	0.467	0.715	0.787	0.671	0.384	0.903	0.287
Compound_746	COc1ccc2c(c1)[C@@H]1C[C@@]1(Cn1c2c(C2CCCCC2)c2c1cc(cc2)C(=O)NS(=O)(=O)N(C)C)C(=O)N1[C@@H]2CC[C@H]1CN(C2)C	0.725	0.776	0.861	0.486	0.867	0.816	0.956	0.324	0.399	0.972	0.37
Compound_747	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C(=O)CCCCCN1C(=O)C=CC1=O)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OC)OC)C	0.396	0.624	0.373	0.368	0.164	0.201	0.285	0.041	0.395	0.887	0.388
Compound_748	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)CO[P@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O	0.875	0.583	0.015	0.573	0.708	0.228	0.877	0.463	0.368	0.984	0.26
Compound_749	O=C(N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)Cc1ccccc1)C(=O)O)CC[C@H](C(=O)O)NC(=O)C	0.405	0.582	0.07	0.295	0.555	0.335	0.005	0.077	0.4	0.915	0.405
Compound_750	COc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H](N)c2cc(c(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31O[C@@H]1OC(C)(C)[C@H]([C@H]([C@H]1O)O)N(C)C)c(c2)Cl)O	0.773	0.749	0.564	0.425	0.795	0.668	0.282	0.911	0.425	0.551	0.379
Compound_751	CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)[S@](=O)Cc1cncn1CCC	0.686	0.749	0.133	0.596	0.763	0.778	0.994	0.979	0.456	0.903	0.348
Compound_752	OS(c1ccc(cc1)C1=c2ccc(=C(c3ccc([nH]3)C(=c3[nH]c(=C(c4[nH]c1cc4)c1ccc(cc1)S(O)(O)O)cc3)c1ccc(cc1)S(O)(O)O)c1ccc(cc1)S(O)(O)O)[nH]2)(O)O	0.408	0.644	0.435	0.417	0.793	0.653	0.821	0.058	0.603	0.213	0.391
Compound_753	SC[C@H](C(=O)N)NC(=O)CCCCCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)CC(=O)O)Cc1ccc(cc1)C(P(=O)(O)O)(F)F	0.489	0.439	0.0	0.266	0.758	0.562	0.727	0.067	0.398	0.033	0.143
Compound_754	OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C	0.615	0.677	0.043	0.407	0.526	0.642	0.023	0.108	0.373	0.113	0.107
Compound_755	O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I	0.076	0.484	0.02	0.532	0.255	0.401	0.0	0.03	0.303	0.015	0.284
Compound_756	CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]2[C@@H](C1)C2)Oc1cc(nc2c1ccc(c2Cl)OCCN1CCOCC1)c1csc(n1)NC(C)C)C(=O)O	0.777	0.704	0.454	0.554	0.697	0.659	0.765	0.754	0.407	0.998	0.768
Compound_757	COCCOCCOCCOc1cc2N=Cc3[nH]c(c(c3C)CCCO)C=c3[nH]c(=CC4=NC(=CNc2cc1OCCOCCOCCOC)C(C)C4CCCO)c(c3CC)CC	0.671	0.659	0.878	0.38	0.649	0.666	0.093	0.895	0.228	0.268	0.845
Compound_758	CN(CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1c(c(Cc3c(c(C2)ccc3)OCC(=O)NCCN(C)C)ccc1)OCC(=O)NCCN(C)C)C	0.055	0.646	0.003	0.135	0.589	0.771	0.923	0.01	0.287	0.009	0.238
Compound_759	NC(=N)NCCCCC(=O)Nc1cc(cc(c1O[C@H]1CNCC1)NC(=O)c1ncnc(c1)C(=O)Nc1cc(cc(c1O[C@H]1CNCC1)NC(=O)CCCCNC(=N)N)C(F)(F)F)C(F)(F)F	0.393	0.532	0.183	0.414	0.704	0.647	0.77	0.499	0.372	0.019	0.299
Compound_760	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]cc(n1)c1ccc2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1ccccc1)C(C)C	0.526	0.687	0.993	0.593	0.718	0.653	1.0	0.499	0.38	0.808	0.536
Compound_761	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1[nH]c2c(n1)cc(cc2)c1csc2c1scc2c1ccc(cc1)c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)NC(=O)OC)C(C)C	0.482	0.66	0.997	0.585	0.695	0.653	1.0	0.164	0.394	0.754	0.53
Compound_762	O=n1cc(Cl)c(c(c1)Cl)C[C@@H](c1ccc(c(c1)OCC1CC1)OC(F)F)OC(=O)c1ccc(c(c1)OCC1CC1)NS(=O)(=O)C	0.505	0.679	0.784	0.563	0.769	0.641	0.964	0.513	0.408	0.924	0.682
Compound_763	COc1ccc2c(c1Cl)nc(cc2O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCCCC[C@H]1[C@](NC2=O)(C1)[P@@](=O)(Cc1c(F)cccc1F)O)NC(=O)OC1CCCC1)c1csc(n1)NC(C)C	0.801	0.679	0.887	0.421	0.72	0.655	0.994	0.641	0.401	0.993	0.633
Compound_764	COc1cc2c(ncnc2cc1OCCCN1CCN(CC1)C)Nc1ccc2c(c1)sc(n2)NC(=O)Nc1cc(C)ccc1OC	0.665	0.676	0.944	0.442	0.578	0.667	0.932	0.541	0.551	0.762	0.679
Compound_765	CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCC(=O)N	0.084	0.355	0.001	0.111	0.126	0.558	0.131	0.028	0.356	0.076	0.153
Compound_766	CCCC[C@]1(CC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1cccc(c1)NC(=O)N[C@@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1O)OCc1ccccc1)O)cc(cc2)N(C)C	0.678	0.779	0.134	0.447	0.773	0.63	0.066	0.831	0.394	0.907	0.547
Compound_767	CC(OC(=O)CCC[C@H]1CC[C@H]2[C@@H](OC1)C[C@H]([C@@H]2/C=C/[C@H](COc1cc(F)ccc1F)O)O)C	0.875	0.589	0.151	0.619	0.931	0.713	0.628	0.411	0.58	0.989	0.314
Compound_768	OC[C@@H](COc1c(C)cc(cc1CC)c1noc(n1)c1cc(OC)nc(c1)C1CCCC1)O	0.387	0.691	0.061	0.504	0.603	0.855	0.735	0.392	0.16	0.21	0.747
Compound_769	Fc1ccc(c(c1)F)[C@](C(c1ccc(cn1)c1ccc(cc1)OCC(F)(F)F)(F)F)(Cn1cnnn1)O	0.312	0.72	0.921	0.701	0.839	0.796	0.915	0.976	0.298	0.034	0.598
Compound_770	O[C@@H]1[C@@H](CN([C@@H]2C[C@H](C2)CCc2nc3c([nH]2)ccc(c3)C(C)(C)C)C(C)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.505	0.668	0.815	0.244	0.658	0.653	0.954	0.957	0.4	0.262	0.64
Compound_771	COc1cc(OC)cc(c1)N(c1ccc2c(c1)nc(cn2)c1cnn(c1)C)CCNC(C)C	0.199	0.683	0.041	0.467	0.655	0.631	0.903	0.165	0.385	0.193	0.491
Compound_772	CNCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N	0.703	0.471	0.002	0.248	0.368	0.714	0.043	0.313	0.167	0.091	0.203
Compound_773	NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)N)[C@H](O)C)NC(=O)[C@@H](Cc1ccccc1)N)Cc1c[nH]c2c1cccc2	0.734	0.443	0.047	0.376	0.871	0.712	0.91	0.075	0.223	0.127	0.551
Compound_774	CN(C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H]([C@]1(C(C2=C(C)[C@@H](OC(=O)[C@@H]([C@H](c2ncccc2F)NC(=O)OC(C)(C)C)O)C1)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C)C	0.845	0.719	0.014	0.323	0.308	0.659	0.136	0.115	0.395	0.79	0.611
Compound_775	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O	0.876	0.611	0.94	0.62	0.996	0.801	0.759	0.731	0.631	0.064	0.918
Compound_776	O=C(NCCSCC(=O)NCCc1c[nH]c2c1cccc2)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.669	0.707	0.159	0.445	0.692	0.652	0.879	0.232	0.399	0.082	0.363
Compound_777	CC(=CC=C/C=C(/C=C/C=C(C(=O)O)C)\C)/C=C/C=C(C(=O)O)C	0.784	0.138	0.694	0.447	0.683	0.137	0.982	0.93	0.72	0.843	0.952
Compound_778	CC[C@]1(c2cccc(c2)NS(=O)(=O)C)[C@H]2[C@@H]1CN(C2)CC1(O)Cc2c(C1)cccc2	0.066	0.726	0.143	0.352	0.521	0.741	0.552	0.146	0.393	0.123	0.574
Compound_779	O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(O[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O	0.753	0.569	0.008	0.428	0.412	0.639	0.007	0.051	0.448	0.05	0.515
Compound_780	COC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)C)O	0.91	0.677	0.007	0.554	0.761	0.843	0.335	0.875	0.397	0.319	0.571
Compound_781	CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.661	0.739	0.007	0.446	0.416	0.638	0.034	0.139	0.402	0.542	0.487
Compound_782	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)OCCNC[C@H]1CCCNC1)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N	0.072	0.704	0.0	0.21	0.275	0.43	0.001	0.074	0.189	0.228	0.131
Compound_783	CC(C[C@@H]([C@H](C(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)C(=O)[C@]3([C@H]([C@@H]([C@]4([C@H]1OC(=O)O4)C2(C)C)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)C)O)NC(=O)OC(C)(C)C)C	0.78	0.709	0.313	0.549	0.73	0.787	0.489	0.661	0.4	0.53	0.603
Compound_784	CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC)CCCN=C(N)N)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C(=O)C)C	0.024	0.422	0.021	0.461	0.194	0.421	0.008	0.346	0.368	0.117	0.193
Compound_785	CNC(=O)[C@H]([C@H]1C(=O)/C(=C(/C=C/C(=C/[C@H]([C@H]2O[C@@]3(C)O[C@@H]([C@@H]2C)C=C[C@@]23OC2)C)/C)\O)/C(=O)N1[C@@H]1CC[C@@H]([C@@H](O1)C)O)C	0.716	0.776	0.004	0.372	0.709	0.817	0.009	0.866	0.388	0.206	0.841
Compound_786	OC(=O)c1ccc(cc1)OCCn1cncc1	0.169	0.554	0.525	0.437	0.576	0.557	0.01	0.323	0.267	0.002	0.25
Compound_787	CC(=O)N1CCCC[C@H]1C(=O)O	0.111	0.273	0.071	0.141	0.018	0.015	0.007	0.098	0.135	0.045	0.009
Compound_788	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NCCCN(C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O	0.072	0.769	0.004	0.423	0.329	0.801	0.004	0.055	0.271	0.028	0.335
Compound_789	COC(=O)[C@@H]1[C@H]2C[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3[C@@H]4[C@]5(C[C@H](C[C@@H]4CC)C3)C(=O)OC)c3c(C[C@H]1N(C/C/2=C/C)C)c1ccccc1[nH]3	0.694	0.789	0.338	0.217	0.822	0.672	0.992	0.578	0.191	0.966	0.974
Compound_790	NC[C@H](C[C@H]1O[C@@H]2[C@@H]([C@H]1OC)CC(=O)C[C@@H]1CC[C@H]3[C@H](O1)[C@@H]1O[C@]4(CC[C@@H]5O[C@@H](CC[C@@H]6O[C@H](C2)C(=C)[C@@H](C6)C)C(=C)C5)O[C@@H]2[C@H](O3)[C@H]1O[C@@H]2C4)O	0.547	0.748	0.002	0.303	0.84	0.654	0.02	0.441	0.381	0.005	0.296
Compound_791	COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@]2(O)[C@@H](C2(C)C)O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@H]([C@@H]2OP(=O)(O)O)O)n2cnc3c2ncnc3N)O)O)cc(c1O)OC	0.754	0.732	0.024	0.583	0.692	0.651	0.085	0.686	0.406	0.588	0.468
Compound_792	COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2OP(=O)(O)O)O)n2cnc3c2ncnc3N)O)O)(C)C)O)cc(c1O)O	0.749	0.742	0.007	0.524	0.588	0.649	0.09	0.706	0.399	0.588	0.459
Compound_793	OS(=O)(=O)OC[C@@]1(O[C@H]2O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O	0.664	0.512	0.008	0.236	0.657	0.642	0.682	0.781	0.152	0.47	0.303
Compound_794	OC[C@H]1O[C@@H](NC(=O)C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CNC(=O)C[C@H](NC2=O)C(=O)N[C@@H](Cc2c[nH]c4c2cccc4)C(=O)N[C@H](C(=O)N3)Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.712	0.678	0.431	0.275	0.55	0.658	0.174	0.54	0.465	0.504	0.38
Compound_795	CCC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](O)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccco1)NC(=O)OC(C)(C)C)O)OC(=O)C	0.895	0.789	0.005	0.519	0.486	0.654	0.564	0.466	0.4	0.935	0.916
Compound_796	CCOc1ccc(cc1F)Cc1cc(ccc1Cl)[C@@]12OC[C@](O1)(CO)[C@H]([C@@H]([C@H]2O)O)O	0.611	0.583	0.394	0.632	0.974	0.828	0.05	0.199	0.377	0.603	0.655
Compound_797	Nc1ccc2c(c1)c(c1ccccc1)n(c1c2ccc(=N)c1)CCCCCCc1cnnn1CCNc1c2CCCCc2nc2c1cccc2	0.63	0.623	0.287	0.49	0.841	0.663	0.975	0.777	0.671	0.001	0.13
Compound_798	Nc1ccc2c(c1)c(c1ccccc1)n(c1c2ccc(=N)c1)CCCCCCc1nnn(c1)CCNc1c2CCCCc2nc2c1cccc2	0.623	0.647	0.426	0.508	0.823	0.656	0.975	0.8	0.64	0.001	0.085
Compound_799	CSCO[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)C(=O)[C@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)OC(=O)C	0.937	0.719	0.01	0.465	0.749	0.811	0.345	0.875	0.39	0.8	0.657
Compound_800	Nc1cccc(c1)B(O)O	0.83	0.211	0.858	0.493	0.829	0.69	0.976	0.577	0.814	0.451	0.725
Compound_801	CCCCB(O)O	0.735	0.056	0.12	0.581	0.741	0.682	0.988	0.578	0.839	0.616	0.687
Compound_802	OB(c1ccc(cc1)C(=O)O)O	0.606	0.134	0.088	0.285	0.754	0.682	0.756	0.288	0.263	0.564	0.743
Compound_803	OB(c1cc2c(s1)cccc2)O	0.81	0.535	0.975	0.502	0.747	0.666	0.997	0.562	0.834	0.935	0.716
Compound_804	OC(=O)/C=C/c1ccc(cc1)B(O)O	0.736	0.227	0.18	0.372	0.858	0.689	0.891	0.696	0.769	0.937	0.738
Compound_805	OB(CCc1ccccc1)O	0.702	0.182	0.219	0.577	0.822	0.694	0.999	0.27	0.653	0.117	0.728
Compound_806	CC([C@@H](C(=O)N1CCC[C@H]1B(O)O)N)C	0.039	0.357	0.215	0.353	0.685	0.671	0.001	0.104	0.248	0.012	0.653
Compound_807	COCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1	0.638	0.659	0.068	0.389	0.749	0.671	0.882	0.954	0.353	0.831	0.638
Compound_808	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)CC[Si](C)(C)C	0.923	0.819	0.341	0.615	0.624	0.644	0.121	0.948	0.402	0.746	0.652
Compound_809	OB([C@@H]1CCCN1C(=O)CN[C@H]1CNCC1)O	0.05	0.275	0.009	0.193	0.733	0.667	0.001	0.05	0.163	0.004	0.645
Compound_810	OB(c1ccc(cc1)c1ccc(cc1)B(O)O)O	0.952	0.355	0.555	0.73	0.856	0.693	0.983	0.914	0.928	0.966	0.742
Compound_811	OB([C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)c1cccc(n1)c1ccccc1)CC(C)C)O	0.558	0.627	0.523	0.655	0.89	0.662	0.005	0.961	0.358	0.929	0.65
Compound_812	N#Cc1ccc(cc1)Oc1ccc2c(c1)COB2O	0.659	0.645	0.266	0.52	0.887	0.668	0.983	0.233	0.745	0.887	0.666
Compound_813	OC(=O)[C@H](CCCC[B-](O)(O)O)N	0.014	0.046	0.014	0.208	0.678	0.674	0.001	0.014	0.019	0.001	0.677
Compound_814	OB(CNC(=O)Cc1cccs1)O	0.07	0.395	0.061	0.278	0.683	0.668	0.111	0.397	0.57	0.027	0.65
Compound_815	ICC(=O)Nc1cccc(c1)B(O)O	0.766	0.281	0.794	0.705	0.815	0.668	0.862	0.885	0.442	0.116	0.664
Compound_816	CC[Si](C)(C)C	0.893	0.268	0.287	0.508	0.029	0.224	0.936	0.816	0.887	0.996	0.341
Compound_817	NCCCCOB1OCCO1	0.056	0.31	0.026	0.349	0.369	0.742	0.003	0.003	0.26	0.05	0.66
Compound_818	O[B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(OC[C@@H](C(=O)O)N)O	0.076	0.301	0.017	0.219	0.774	0.671	0.019	0.015	0.138	0.162	0.669
Compound_819	CC(=O)N[C@H](B(O)O)Cc1cccc(c1)C(=O)O	0.062	0.204	0.013	0.25	0.648	0.675	0.002	0.188	0.616	0.633	0.684
Compound_820	CC(=O)N[C@@H]([B-](OC[C@@H](C(=O)O)N)(O)O)Cc1cccc2c1cccc2	0.062	0.64	0.022	0.236	0.758	0.675	0.576	0.044	0.339	0.089	0.674
Compound_821	CCOc1ccc2c(c1C(=O)NCB(O)O)cccc2	0.338	0.645	0.712	0.408	0.766	0.669	0.624	0.435	0.49	0.843	0.648
Compound_822	OB(c1cccc(c1)NS(=O)(=O)c1scc(c1)S(=O)(=O)c1ccccc1)O	0.585	0.347	0.215	0.425	0.749	0.658	0.276	0.047	0.454	0.093	0.628
Compound_823	NC(=N)NCCCOB1OCCO1	0.026	0.286	0.047	0.373	0.341	0.732	0.0	0.244	0.335	0.011	0.65
Compound_824	OC(=O)C[C@H]([Si](C)(C)C)C(=O)O	0.349	0.084	0.059	0.108	0.067	0.269	0.551	0.181	0.334	0.007	0.207
Compound_825	OB(CNC(=O)C(=NOC(C(=O)O)(C)C)c1csc(n1)N)O	0.183	0.428	0.017	0.14	0.597	0.656	0.011	0.034	0.102	0.002	0.62
Compound_826	NC(=N)c1ccc(cc1)COB1OCCO1	0.264	0.386	0.287	0.544	0.385	0.745	0.416	0.787	0.686	0.147	0.675
Compound_827	OB1OCCO1	0.699	0.203	0.031	0.381	0.509	0.753	0.741	0.005	0.614	0.328	0.695
Compound_828	OC(=O)[C@H](CC/C=C/[B-](O)(O)O)N	0.042	0.055	0.013	0.188	0.787	0.676	0.003	0.237	0.05	0.003	0.681
Compound_829	CC(C[C@@H](B(O)O)NC(=O)[C@@H](Cc1cccc2c1cccc2)NC(=O)N1CCOCC1)C	0.424	0.45	0.626	0.42	0.788	0.671	0.426	0.594	0.441	0.958	0.637
Compound_830	NCCCC[C@@H](B(OCC)OCC)N	0.078	0.083	0.073	0.323	0.694	0.678	0.001	0.009	0.128	0.087	0.646
Compound_831	OC[C@@H]1COB(O1)c1ccc(cc1)[C@@H](OC(=O)c1cccnc1)CNC(=N)N	0.188	0.652	0.194	0.42	0.757	0.658	0.005	0.008	0.024	0.162	0.644
Compound_832	OC[C@@H]1COB(O1)c1ccc(cc1)CCNC(=N)N	0.059	0.372	0.059	0.378	0.667	0.676	0.001	0.39	0.057	0.008	0.649
Compound_833	OC[C@@H]1COB(O1)c1ccc(cc1)NC(=N)N	0.346	0.476	0.054	0.437	0.807	0.674	0.082	0.38	0.121	0.008	0.652
Compound_834	OB([C@H](Cc1ccccc1)N)O	0.171	0.178	0.162	0.383	0.735	0.69	0.01	0.042	0.566	0.079	0.707
Compound_835	CC(=O)N[C@H](B(O)O)Cc1cccc(c1O)C(=O)O	0.075	0.351	0.008	0.243	0.677	0.669	0.028	0.014	0.481	0.809	0.664
Compound_836	O=C(Cc1ccccc1)N[C@H](B(O)O)Cc1cccc(c1)C(=O)O	0.067	0.431	0.015	0.266	0.758	0.677	0.133	0.249	0.399	0.86	0.681
Compound_837	OB([C@@H]1CCCN1C(=O)[C@@H]1CCCN1)O	0.047	0.284	0.042	0.219	0.728	0.667	0.0	0.04	0.177	0.005	0.653
Compound_838	CCCCCCCCc1ccc2n1[B](=N1=C(CCCCC(=O)O)C=CC1=C2)(F)F	0.685	0.639	0.042	0.219	0.832	0.605	0.904	0.04	0.218	0.115	0.612
Compound_839	OB(c1ccc(c(c1)NS(=O)(=O)c1scc(c1)S(=O)(=O)c1ccccc1)C(=O)O)O	0.522	0.382	0.015	0.313	0.751	0.655	0.43	0.058	0.45	0.047	0.623
Compound_840	CON=C(c1csc(n1)N)C(=O)NCB(O)O	0.165	0.339	0.072	0.219	0.583	0.657	0.004	0.372	0.352	0.026	0.624
Compound_841	NCCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C	0.641	0.355	0.004	0.327	0.727	0.675	0.567	0.103	0.279	0.034	0.647
Compound_842	NCCCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C	0.577	0.355	0.004	0.327	0.727	0.675	0.567	0.103	0.291	0.034	0.647
Compound_843	NCCC[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C	0.69	0.355	0.004	0.327	0.729	0.675	0.109	0.103	0.28	0.034	0.647
Compound_844	OC[C@@H]1COB(O1)c1ccc(cc1)CNC(=N)N	0.183	0.374	0.065	0.445	0.672	0.675	0.002	0.076	0.085	0.005	0.653
Compound_845	Cc1ccc(cc1)S(=O)(=O)N1N=Cc2c(B1O)cccc2	0.403	0.366	0.715	0.472	0.795	0.665	0.306	0.024	0.363	0.111	0.615
Compound_846	N#Cc1cccc(c1)C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N	0.715	0.461	0.126	0.313	0.821	0.665	0.334	0.3	0.285	0.87	0.645
Compound_847	O=C(N[C@@H](c1cccc(c1)C(=O)O)B(O)O)Cc1cccs1	0.174	0.477	0.032	0.436	0.68	0.662	0.006	0.229	0.538	0.525	0.668
Compound_848	O=C(N[C@@H](c1ccccc1)B(O)O)Cc1cccs1	0.134	0.403	0.087	0.374	0.694	0.667	0.151	0.097	0.531	0.322	0.677
Compound_849	CC(=O)N[C@H]([B-](O)(O)O)Cc1cccc2c1cccc2	0.103	0.542	0.215	0.346	0.719	0.681	0.184	0.294	0.577	0.264	0.699
Compound_850	CC(=O)N[C@@H]([B-](O)(O)O)Cc1cccc2c1cccc2	0.103	0.542	0.215	0.346	0.719	0.681	0.184	0.294	0.577	0.264	0.699
Compound_851	CCCS(=O)(=O)N1N=Cc2c(B1O)cc(s2)C	0.488	0.498	0.479	0.505	0.717	0.664	0.691	0.216	0.43	0.006	0.612
Compound_852	O[B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)O	0.113	0.306	0.124	0.396	0.744	0.677	0.04	0.088	0.505	0.486	0.692
Compound_853	OB([C@@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)CC(C)C)O	0.13	0.366	0.784	0.513	0.743	0.66	0.009	0.833	0.485	0.259	0.653
Compound_854	Clc1ccc2c(c1)COB2O	0.52	0.4	0.733	0.453	0.787	0.679	0.998	0.068	0.789	0.642	0.677
Compound_855	Fc1ccc2c(c1)COB2O	0.654	0.398	0.733	0.453	0.736	0.684	0.999	0.068	0.738	0.618	0.672
Compound_856	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)[Si](C(C)(C)C)(C)C)O	0.887	0.85	0.191	0.614	0.863	0.665	0.187	0.925	0.37	0.809	0.796
Compound_857	C[C@H](C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)Cc1cc(C)cc(c1O)n1nc2c(n1)cccc2	0.338	0.71	0.101	0.646	0.29	0.646	0.305	0.176	0.892	0.223	0.547
Compound_858	CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.66	0.739	0.01	0.442	0.421	0.638	0.034	0.161	0.398	0.529	0.48
Compound_859	CCCCCCCCC=CCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)N	0.801	0.381	0.042	0.648	0.278	0.105	0.135	0.828	0.192	0.022	0.888
Compound_860	Nc1nc(=O)c2c([nH]1)N[C@H]1[C@@H](N2)C(=C([C@H](O1)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)S)S	0.689	0.512	0.047	0.431	0.593	0.653	0.01	0.006	0.404	0.036	0.566
Compound_861	O=C(NCCSC(=O)/C=C/c1ccc(cc1)N(C)C)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.724	0.727	0.045	0.447	0.601	0.646	0.157	0.607	0.4	0.641	0.435
Compound_862	OC(=O)[C@H](CSCC[B-](O)(O)O)N	0.049	0.064	0.009	0.19	0.781	0.669	0.001	0.009	0.073	0.003	0.669
Compound_863	O=C(NCCNC(=O)CCC(=O)O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.724	0.679	0.052	0.327	0.292	0.634	0.016	0.146	0.403	0.035	0.312
Compound_864	O=C(NCCSCC(=O)c1ccc(cc1)O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.693	0.707	0.018	0.428	0.593	0.65	0.065	0.097	0.402	0.091	0.388
Compound_865	O=C(NCCSCc1ccc(cc1)O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.689	0.707	0.023	0.433	0.552	0.647	0.036	0.073	0.396	0.091	0.388
Compound_866	O[C@@H]1[C@H](O)[C@H](O[C@H]1[n+]1cccc(c1)C(=O)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1c(Br)nc2c1ncnc2N)O)O	0.146	0.655	0.149	0.494	0.646	0.649	0.025	0.123	0.331	0.557	0.522
Compound_867	O=C(NCCSC(=O)CCCN(=O)=O)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.688	0.639	0.009	0.406	0.462	0.643	0.016	0.274	0.398	0.034	0.442
Compound_868	NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CSSC[C@@H](C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@H](C(=O)O)N	0.079	0.069	0.002	0.276	0.593	0.476	0.008	0.016	0.32	0.014	0.118
Compound_869	O=C(NCCSCC(=O)C(F)(F)F)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.716	0.689	0.009	0.45	0.452	0.636	0.205	0.229	0.405	0.036	0.354
Compound_870	O=C(NCCSC[C@@H](C(=O)O)C)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.688	0.739	0.006	0.299	0.369	0.634	0.027	0.146	0.396	0.494	0.434
Compound_871	CO[Si](O[Si](C)(C)C)(C)C	0.832	0.057	0.036	0.526	0.198	0.462	0.965	0.63	0.885	0.973	0.528
Compound_872	CC(=O)N[C@H]([B-](OC[C@@H](C(=O)O)N)(O)O)Cc1cccc2c1cccc2	0.062	0.64	0.022	0.236	0.758	0.675	0.576	0.044	0.339	0.089	0.674
Compound_873	OC(=O)C[C@@H]([Si](C)(C)C)C(=O)O	0.349	0.084	0.059	0.108	0.067	0.269	0.551	0.181	0.334	0.007	0.207
Compound_874	CCCCC[C@H](SCC=O)C/C=C/C(=O)SCCNC(=O)CCN[C@@H](C(=O)C(CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)[n+]1c[nH]c2c1ncnc2N)O)O)(C)C)O	0.653	0.639	0.0	0.422	0.531	0.642	0.091	0.28	0.382	0.357	0.407
Compound_875	CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1[nH]cnc1)[C@H](CC)C)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCN=C(N)N	0.624	0.521	0.001	0.252	0.377	0.695	0.025	0.204	0.368	0.653	0.372
Compound_876	CN[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CC(C)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C	0.603	0.487	0.031	0.278	0.05	0.616	0.708	0.014	0.644	0.75	0.271
Compound_877	OC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N	0.542	0.559	0.025	0.182	0.381	0.694	0.481	0.037	0.344	0.279	0.552
Compound_878	OCCC(=CC(=O)N(CCC[C@@H](C(=O)OCC/C(=C/C(=O)N(CCC[C@@H]1NC(=O)[C@@H](NC1=O)CCCN(C(=O)C=C(CCO)C)O)O)/C)NC(=O)C)O)C	0.273	0.575	0.043	0.517	0.24	0.211	0.02	0.781	0.408	0.421	0.64
Compound_879	OCCCOc1cccc2c1B(O)O[C@@H]2CN	0.343	0.429	0.083	0.287	0.706	0.673	0.008	0.021	0.056	0.194	0.656
Compound_880	O=C([C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1csc2c1cccc2)NC(=O)C1CCNCC1)N[C@H](C(=O)NC1(CCNCC1)C(=O)N)Cc1ccccc1	0.673	0.451	0.081	0.274	0.73	0.675	0.978	0.064	0.477	0.053	0.639
Compound_881	Fc1ccc(c(c1)C(F)(F)F)C(=O)Nc1ccc2c(c1)B(O)OC2(C)C	0.724	0.606	0.808	0.683	0.884	0.666	0.979	0.941	0.453	0.661	0.649
Compound_882	O=C(N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)[C@@H](O[P@](=O)(OC[C@H]([C@H]([C@H](Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)O)O)O)O)C	0.618	0.526	0.263	0.419	0.738	0.595	0.009	0.218	0.392	0.337	0.285
Compound_883	C=CC(=O)Nc1cccc(c1)Oc1nc(Nc2ccc(cc2)N2CCN(CC2)C)nc2c1scc2	0.561	0.656	0.903	0.402	0.617	0.721	0.967	0.718	0.461	0.847	0.411
Compound_884	N#Cc1ccc(c2c1cccc2)c1cnccc1SC(C(=O)O)(C)C	0.395	0.519	0.76	0.441	0.73	0.474	0.429	0.283	0.536	0.013	0.798
Compound_885	OC(=O)CN(Cc1cc(COP(=O)(O)O)nc(c1O)C)CCN(Cc1cc(COP(=O)(O)O)nc(c1O)C)CC(=O)O	0.262	0.634	0.009	0.059	0.358	0.604	0.004	0.095	0.398	0.203	0.356
Compound_886	COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC)O	0.675	0.737	0.004	0.146	0.466	0.367	0.039	0.075	0.136	0.865	0.71
Compound_887	O=C(Cc1cccs1)N[C@H]1CC[C@H](OB1O)CC(=O)O	0.214	0.544	0.012	0.291	0.7	0.664	0.005	0.278	0.32	0.64	0.643
Compound_888	COC(=O)Nc1nc2c([nH]1)cc(cc2)[C@@]1(O)c2ccccc2C(=O)N1c1cc(Cl)ccc1C	0.66	0.659	0.922	0.469	0.665	0.704	0.992	0.504	0.434	0.626	0.811
Compound_889	CCCCCCCCCCCCCC[C@H]([C@H]([C@@H](NC(=O)CCCCCCCC=CCCCCCCCC)CO)O)O	0.312	0.219	0.028	0.44	0.085	0.29	0.014	0.325	0.295	0.057	0.07
Compound_890	COc1ccc(cc1C(=O)NCc1ccc(cc1)C(F)(F)F)C[C@H]1OC(=O)NC1=O	0.505	0.517	0.801	0.449	0.262	0.879	0.859	0.637	0.382	0.022	0.572
Compound_891	C=CCCCCCCCCC(=O)N[C@H](C(=O)OC)CC(C)C	0.227	0.087	0.4	0.489	0.136	0.052	0.504	0.996	0.313	0.705	0.232
Compound_892	COc1ccc2c(c1)c1CCN[C@@]3(c1[nH]2)CS[C@@H]1c2c(OC(=O)C)c(C)c4c(c2[C@H](COC3=O)N2[C@@H]1[C@@H]1N([C@H]([C@@H]2O)Cc2c1c(O)c(c(c2)C)OC)C)OCO4	0.692	0.9	0.215	0.335	0.833	0.672	0.817	0.329	0.386	0.598	0.954
Compound_893	NC[C@@H]1[C@H](CC[C@]2([C@H]1CCC2=C)C)[C@@]1(C)CC[C@@H](C[C@@H]1CO)O	0.28	0.829	0.001	0.392	0.485	0.661	0.009	0.063	0.092	0.026	0.631
Compound_894	COC[C@H]1C[C@H](N(C1)C(=O)[C@@H](c1ccccc1)NC(=O)OC)c1ncc([nH]1)c1ccc2c(c1)COc1c2cc2ccc3c(c2c1)nc([nH]3)[C@@H]1CC[C@@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C	0.535	0.714	0.997	0.498	0.666	0.655	0.999	0.284	0.405	0.839	0.636
Compound_895	COC[C@@]1(C)CCCN2[C@@H]1c1oc3c(c1CC2)cccc3	0.296	0.65	0.12	0.355	0.03	0.39	0.032	0.069	0.408	0.006	0.567
Compound_896	O=C(C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)N(c1cnc(cc1c1ccccc1C)N1CC[N+](CC1)(C)COP(=O)(O)O)C	0.361	0.592	0.054	0.489	0.586	0.524	0.632	0.698	0.466	0.873	0.476
Compound_897	C=CC(=O)N1CC[C@H](C1)Oc1nc(Nc2ccc(cc2)N2CCC(CC2)N2CCN(CC2)C)c(nc1CC)C(=O)N	0.556	0.672	0.837	0.308	0.397	0.567	0.022	0.716	0.426	0.04	0.5
Compound_898	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)C)C(C)C)NC(=O)[C@H](CCCN=C(N)N)N)C	0.028	0.39	0.003	0.356	0.048	0.336	0.015	0.017	0.249	0.51	0.179
Compound_899	O=C(C=C1[CH2]=NC(N1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1ccccn1	0.454	0.641	0.003	0.356	0.343	0.648	0.079	0.017	0.459	0.003	0.345
Compound_900	O=C(Nc1cc(Br)ccc1c1nn[nH]n1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.733	0.559	0.994	0.715	0.574	0.652	0.593	0.671	0.528	0.062	0.5
Compound_901	CCC[C@H](c1ccc(o1)C)NC1C(=O)C(=O)C1Cc1cccc(c1O)C(=O)N(C)C	0.512	0.511	0.002	0.359	0.123	0.615	0.207	0.185	0.409	0.047	0.166
Compound_902	NC(=O)CC[C@H](N(C(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N)CCNC(=S)Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)C(=O)O	0.746	0.629	0.482	0.404	0.726	0.721	0.966	0.531	0.401	0.077	0.543
Compound_903	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CCCN=C(N)N)CCC(=O)N)NC(=O)[C@@H](NC(=C)[C@@H](NC(=O)C)CCC(=O)O)CCC(=O)O	0.08	0.141	0.004	0.237	0.591	0.368	0.004	0.057	0.362	0.028	0.33
Compound_904	CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C1)(CN1CCc2c(C1)cc(cn2)C(F)(F)F)C(C)C	0.419	0.708	0.013	0.284	0.335	0.578	0.67	0.385	0.377	0.384	0.5
Compound_905	CCOC([C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)N[C@@H](C[N+](C)(C)C)CC(=O)O)CC(C)C)CCCN=C(N)N)OCC	0.058	0.12	0.005	0.261	0.066	0.061	0.02	0.037	0.289	0.036	0.263
Compound_906	O=C1N(CCOc2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ncccn1	0.255	0.533	0.905	0.661	0.712	0.558	0.7	0.933	0.197	0.112	0.603
Compound_907	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C(=O)CCCCCN1C(=O)C=CC1=O)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)OC)OC)C	0.396	0.624	0.373	0.368	0.164	0.201	0.285	0.041	0.395	0.887	0.388
Compound_908	CN[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(nc1c1ccccc1)c1ncco1)C1CCCCC1)C	0.505	0.597	0.161	0.496	0.616	0.652	0.959	0.287	0.332	0.784	0.481
Compound_909	CCOC(=O)[C@H](c1ccc(cc1)O[C@H]1CNCC1)Cc1ccc2c(c1)cc(cc2)C(N)N	0.165	0.519	0.091	0.547	0.569	0.729	0.784	0.125	0.284	0.031	0.121
Compound_910	OCC(=O)OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1	0.551	0.705	0.021	0.71	0.451	0.853	0.092	0.856	0.806	0.051	0.825
Compound_911	Fc1cccc(c1)C1=N[C@H](NC(=O)[C@@H]([C@@H](C(=O)N)CCC(F)(F)F)CCC(F)(F)F)C(=O)Nc2c1cccc2C	0.641	0.576	0.062	0.468	0.9	0.689	0.571	0.252	0.436	0.141	0.235
Compound_912	CC#CC(=O)N1CCC[C@H]1c1nc(c2n1ccnc2N)c1ccc(cc1)C(=O)Nc1ccccn1	0.456	0.619	0.01	0.625	0.631	0.677	0.984	0.15	0.492	0.009	0.36
Compound_913	OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)n2nnc(c2)c2cccc(c2)F)O)[C@@H]([C@H]([C@H]1O)n1nnc(c1)c1cccc(c1)F)O	0.523	0.657	0.903	0.629	0.775	0.627	0.804	0.189	0.419	0.045	0.655
Compound_914	SC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc[nH]2)N)CC(=O)O	0.609	0.508	0.001	0.278	0.427	0.533	0.045	0.099	0.396	0.054	0.352
Compound_915	CCO/C(=C\1/C=C2C3=NC(=CC4=NC(=CC5=NC(=Cc6[nH]c2c(C)c6CC)C(=C5CC)C)C(=C4CC)C)[C@H]([C@]13CC)C)/O	0.688	0.592	0.205	0.484	0.719	0.657	0.324	0.157	0.434	0.074	0.801
Compound_916	OC(=O)CN1CCN(CCN(CCN(C[C@@H]1Cc1ccc(cc1)NC(=S)NCCCC[C@@H](C(=O)O)N)CC(=O)O)CC(=O)O)CC(=O)O	0.313	0.291	0.015	0.159	0.321	0.705	0.098	0.104	0.253	0.267	0.459
Compound_917	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1cc(F)c2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1cnc(s1)C1CC1)C(C)C	0.673	0.608	0.998	0.514	0.701	0.652	1.0	0.732	0.42	0.829	0.57
Compound_918	CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1)C(=O)[C@@H](NC(=O)O[C@@H]1C[C@H]1CCCCC(c1c(O2)nc2cc(OC)ccc2n1)(F)F)C(C)(C)C	0.714	0.769	0.342	0.457	0.73	0.655	0.819	0.856	0.406	0.999	0.528
Compound_919	COCCOCCCCCC(=O)NCCCC[C@@H](C(=O)O)N	0.059	0.161	0.003	0.248	0.023	0.035	0.001	0.008	0.383	0.009	0.042
Compound_920	OCC=C(C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C)C	0.945	0.406	0.538	0.706	0.733	0.919	0.968	0.936	0.489	0.652	0.55
Compound_921	COc1cc(c(cc1C=C)C(=O)Nc1ccc(cc1)C(=N)N)c1ccc(nc1C(=O)O)C(=O)NCC1CC1	0.791	0.577	0.783	0.606	0.647	0.789	0.822	0.924	0.467	0.079	0.199
Compound_922	CC(CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)c1cccc(n1)C(F)(F)F)(O)C	0.405	0.585	0.788	0.571	0.861	0.633	0.566	0.709	0.541	0.005	0.442
Compound_923	Fc1cc(F)c(c(c1)F)CNC(=O)c1cn2C[C@H]3O[C@@H]4CC[C@H](N3C(=O)c2c(c1=O)O)C4	0.709	0.478	0.077	0.47	0.186	0.371	0.247	0.911	0.386	0.139	0.248
Compound_924	OC(=O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C1=O)C1CCCCC1	0.082	0.217	0.012	0.227	0.298	0.162	0.008	0.109	0.348	0.308	0.397
Compound_925	OCC(=C/C=C/C(=CC=CC=C(C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)C)C)C	0.947	0.532	0.371	0.769	0.777	0.931	0.455	0.885	0.636	0.78	0.698
Compound_926	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O	0.678	0.96	0.012	0.599	0.949	0.914	0.735	0.399	0.812	0.877	0.33
Compound_927	COc1cc2c(cc1OC)CC[N@+]([C@@H]2Cc1ccc(c(c1)OC)OC)(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCc2c([C@H]1Cc1ccc(c(c1)OC)OC)cc(c(c2)OC)OC	0.275	0.779	0.092	0.816	0.684	0.898	0.373	0.695	0.058	0.538	0.454
Compound_928	CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(C2=O)NC(=O)/C(=C\C=C[C@@H]([C@H](C(=C[C@@H]([C@H]1O)C)C)OC(=O)N)OC)/C	0.706	0.709	0.011	0.499	0.216	0.911	0.082	0.732	0.341	0.015	0.4
Compound_929	O[Cl+3](O)(O)O	0.881	0.178	0.777	0.559	0.721	0.059	0.287	0.761	0.913	0.635	0.686
Compound_930	CCCC[N@+]1(C)[C@@H]2C[C@H](C[C@H]1[C@H]1[C@@H]2O1)OC(=O)[C@@H](c1ccccc1)CO	0.058	0.583	0.009	0.428	0.297	0.049	0.001	0.026	0.058	0.011	0.19
Compound_931	O[C@H]1CC[C@@H](O)[C@@H](O)CC(=O)C[C@@H](O)[C@@H](C(=O)O)[C@@H](O)C[C@H](/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H]([C@H]([C@H]([C@H](OC(=O)C[C@H](C[C@H](C1)O)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O	0.209	0.479	0.004	0.178	0.375	0.512	0.003	0.919	0.149	0.09	0.486
Compound_932	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@+](CC3)(C)CC2CC2)ccc1O)O	0.66	0.676	0.007	0.56	0.466	0.321	0.05	0.081	0.055	0.177	0.429
Compound_933	C=CC[N@+]1(C)CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O	0.701	0.679	0.031	0.649	0.225	0.266	0.017	0.939	0.045	0.15	0.422
Compound_934	CC[C@H]1N(C(C)C)c2nc(ncc2N(C1=O)C)Nc1ccc(cc1OC)C(=O)N[C@@H]1CC[C@H](CC1)N1CCN(CC1)CC1CC1	0.652	0.671	0.562	0.292	0.466	0.592	0.493	0.817	0.498	0.658	0.699
Compound_935	OC(=O)[C@@H]1CC[C@H](CC1)CN1CCC[C@@H](c2c1c(C)cc(c2)C)N(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.595	0.747	0.065	0.366	0.875	0.803	0.997	0.719	0.393	0.501	0.599
Compound_936	C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N	0.07	0.385	0.118	0.428	0.048	0.336	0.0	0.013	0.458	0.295	0.077
Compound_937	COc1cccc2c1[nH]c(c2)c1nc(n2c1c(N)ncn2)[C@@H]1CC[C@H](CC1)C(=O)O	0.514	0.679	0.054	0.365	0.622	0.648	0.98	0.345	0.09	0.126	0.509
Compound_938	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.492	0.9	-0.0	0.494	0.82	0.82	0.053	0.035	0.584	0.93	0.065
Compound_939	C/C=C/C=C/[C@@H]1O[C@](O)([C@@H](C(=O)NC/C=C/C=C([C@H]([C@H]([C@@H]2O[C@@H]([C@@H]([C@@H]2O)O)/C=C/C=C/C=C(C(=O)c2c(O)ccn(c2=O)C)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O	0.656	0.428	0.024	0.37	0.701	0.858	0.02	0.948	0.436	0.304	0.646
Compound_940	O[C@H](CN1CCCCC1)CON=C(c1cccn(=O)c1)Cl	0.176	0.445	0.147	0.222	0.068	0.239	0.017	0.276	0.17	0.207	0.671
Compound_941	NCC(=O)O[C@@H]1CC[C@H](CC1)Nc1cc(ccc1C(=O)N)n1nc(c2c1CC(C)(C)CC2=O)C(F)(F)F	0.543	0.739	0.001	0.245	0.921	0.6	0.948	0.154	0.294	0.034	0.379
Compound_942	OC(=O)[C@@]1(CC[C@H](CC1)Oc1cccc(c1F)Cl)Cc1cccc(n1)Nc1nccs1	0.634	0.624	0.767	0.472	0.545	0.752	0.646	0.934	0.238	0.354	0.5
Compound_943	O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1	0.424	0.615	0.664	0.523	0.461	0.812	0.091	0.532	0.35	0.519	0.454
Compound_944	OC(=O)C[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(cn1)Nc1ccc(nc1)C(F)(F)F	0.47	0.605	0.038	0.417	0.547	0.772	0.989	0.682	0.113	0.024	0.472
Compound_945	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@+]2(C)C(C)C	0.047	0.608	0.013	0.341	0.019	0.024	0.001	0.016	0.075	0.004	0.111
Compound_946	C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]([C@H](C=CC=C(C(=O)NC(=CC1=O)C2=O)C)OC)OC(=O)N	0.653	0.839	0.004	0.455	0.375	0.898	0.005	0.764	0.32	0.058	0.566
Compound_947	CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@@H]([C@@H](C1)OC)Cl)/C)CCCC2	0.953	0.817	0.018	0.596	0.5	0.705	0.1	0.925	0.656	0.64	0.608
Compound_948	ClCCN(C(=O)N[C@@H]1[C@@H](O)CCC[C@H]1O)N=O	0.039	0.364	0.007	0.474	0.252	0.615	0.001	0.783	0.447	0.233	0.43
Compound_949	COc1ccc2c(c1C)nc(cc2O[C@@H]1C[C@@H]2[C@@H](C1)C(=O)N(C)CCCCC=C[C@H]1[C@](NC2=O)(C1)C(=O)NS(=O)(=O)C1CC1)c1scc(n1)C(C)C	0.652	0.769	0.877	0.565	0.684	0.692	0.715	0.942	0.4	0.995	0.35
Compound_950	O[C@H](CN1CCN(CC1)[C@@H]1c2ccccc2[C@H]2[C@@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2	0.227	0.647	0.703	0.265	0.753	0.564	0.838	0.412	0.252	0.401	0.569
Compound_951	O[C@@H]1C[C@@H]2[C@@H](C1)C=CCCC[C@@H](OC(=O)C=C[C@H]2O)C	0.97	0.547	0.024	0.515	0.924	0.562	0.971	0.953	0.756	0.82	0.064
Compound_952	N[C@@H]1CC[C@H](CC1)Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C1CCCC1	0.451	0.508	0.135	0.547	0.647	0.924	0.296	0.563	0.6	0.256	0.619
Compound_953	CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c4nc5c(O)cc(cc5oc4c(c(=O)c2c(c3C)O)NC(=O)C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)C)N1CCN(CC1)CC(C)C	0.783	0.646	0.224	0.454	0.587	0.692	0.994	0.765	0.417	0.62	0.539
Compound_954	O=C1SC[C@H](N1)[C@@]1(O)C[C@H]2C[C@H](O1)CC[C@H](C)C=CC=CCCC(=CC(=O)O2)C	0.708	0.656	0.245	0.538	0.546	0.449	0.076	0.946	0.354	0.286	0.536
Compound_955	COc1cc2[C@H]3O[C@@H]3C[C@H](O)[C@H](O)C(=O)C=CC[C@@H](OC(=O)c2c(c1)O)C	0.907	0.334	0.869	0.725	0.937	0.723	0.796	0.797	0.374	0.451	0.281
Compound_956	C/C=C/[C@H]1O[C@](O)(C[C@H]([C@@H]1C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)OC(=O)N)[C@H]([C@@H]([C@@H]([C@H]1OC(=O)C(=CC(=C[C@@H](C)[C@@H](O)[C@H]([C@H]([C@@H](CC(=CC=C[C@@H]1OC)C)C)O)CC)C)OC)C)O)C	0.703	0.724	0.006	0.419	0.449	0.825	0.84	0.949	0.335	0.498	0.634
Compound_957	CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(C2=O)NC(=O)C(=CC=C[C@@H]([C@H](C(=C[C@@H]([C@H]1O)C)C)OC(=O)N)OC)C	0.64	0.789	0.001	0.394	0.459	0.878	0.005	0.862	0.318	0.039	0.562
Compound_958	N[C@@H]1CC[C@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N)n2c(n1)ncn2	0.351	0.295	0.0	0.239	0.35	0.572	0.2	0.04	0.228	0.036	0.545
Compound_959	O=CN[C@H]1CNC(=O)C=C[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](NC(=O)C(=O)[C@@H](NC(=O)[C@H]2N(C1=O)CCC2)CCCNC(=N)N)Cc1ccccc1	0.774	0.432	0.034	0.279	0.378	0.953	0.043	0.869	0.399	0.018	0.375
Compound_960	CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C1)C)C)O)OC)C)C)C)C	0.952	0.847	0.057	0.779	0.424	0.898	0.008	0.997	0.84	0.43	0.404
Compound_961	CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@@H]2O[C@@]1(O)C(C)(C)C=C[C@@H]1O[C@@H](C/C(=C/C(=O)OC)/C1)C[C@]1(O)O[C@H](C[C@H](CC(=O)O[C@H](C2)[C@H](O)C)O)C[C@@H](C1(C)C)OC(=O)C	0.837	0.917	0.136	0.529	0.988	0.886	0.872	0.998	0.95	0.66	0.83
Compound_962	O=C1O[C@@H](CC=C(C)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C	0.876	0.755	0.605	0.651	0.202	0.671	0.825	0.961	0.318	0.944	0.91
Compound_963	COc1cc2CC[N@@+]([C@@H](c2cc1OC)Cc1cc(OC)c(c(c1)OC)OC)(C)CCCOC(=O)C(=CC(=O)OCCC[N@@+]1(C)CCc2c([C@@H]1c1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC)Cl	0.505	0.774	0.06	0.895	0.816	0.862	0.677	0.938	0.72	0.719	0.703
Compound_964	NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](C=CC[C@H](CNC1=O)Cc1cccc2c1cccc2)c1ccc(cc1)CP(=O)(O)O	0.526	0.588	0.018	0.328	0.666	0.567	0.741	0.31	0.403	0.024	0.274
Compound_965	CO[C@H]1C=CC=C(C)C[C@H](C)[C@H](O)[C@@H](C=C(C=C(C(=O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@]1(O)C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)OC)C)C	0.864	0.503	0.134	0.492	0.646	0.681	0.939	0.99	0.723	0.288	0.3
Compound_966	CCNc1cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]([C@@H](OC(=O)c2c(c1)O)C)C	0.722	0.493	0.824	0.643	0.385	0.1	0.049	0.31	0.308	0.075	0.468
Compound_967	CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(C2=O)NC(=O)C(=CC=C[C@@H]([C@H](C(=C[C@@H]([C@H]1O)C)C)OC(=O)N)OC)C	0.678	0.789	0.004	0.473	0.525	0.934	0.045	0.702	0.341	0.019	0.426
Compound_968	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O	0.472	0.222	0.005	0.287	0.527	0.456	0.074	0.006	0.336	0.15	0.306
Compound_969	CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(=O)([C@@H]1N2C)C	0.615	0.792	0.069	0.618	0.84	0.521	0.849	0.957	0.511	0.117	0.513
Compound_970	CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)CN1CCCCC1	0.197	0.649	0.193	0.184	0.224	0.934	0.144	0.403	0.347	0.128	0.331
Compound_971	CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)NC(=O)C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)C)CCN(CC5)CC(C)C	0.808	0.468	0.007	0.41	0.159	0.737	0.991	0.97	0.424	0.229	0.259
Compound_972	O=CC[C@H]1C[C@@H](C)[C@@H](O)C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)OC(=O)C)C	0.053	0.726	0.046	0.004	0.685	0.898	0.002	0.88	0.351	0.201	0.505
Compound_973	CO[C@@H]1C=C[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@@H](CCCC[C@@H]1OC)c1ccccc1)[C@@H]([C@H]([C@@H]2C)O)OC	0.833	0.754	0.032	0.49	0.535	0.316	0.339	0.973	0.387	0.199	0.846
Compound_974	O=C1NCC=CC(=C[C@@H](O)CC(=O)Cc2nc(C(=O)N3C(=CCC3)C(=O)O[C@@H]([C@@H](C=C1)C)C(C)C)co2)C	0.546	0.619	0.091	0.344	0.432	0.6	0.091	0.965	0.411	0.305	0.577
Compound_975	CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2c(O)c(/C=N/N4CCN(CC4)C)c(c(c2c(c3C)O)O)NC(=O)C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)C	0.952	0.626	0.13	0.363	0.882	0.885	0.992	0.889	0.409	0.638	0.087
Compound_976	C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(c2Cl)O	0.908	0.385	0.909	0.673	0.816	0.611	0.834	0.948	0.402	0.912	0.405
Compound_977	C1C=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nc(c3cc(CO1)ccc3)ccn2	0.397	0.55	0.606	0.48	0.568	0.714	0.484	0.538	0.54	0.89	0.545
Compound_978	COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCCC=C[C@H]1[C@](NC2=O)(C1)C(=O)O)NC(=O)OC1CCCC1)c1csc(n1)NC(C)C	0.801	0.639	0.473	0.544	0.605	0.705	0.56	0.784	0.399	0.99	0.82
Compound_979	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@+]2(C)CC(=O)c1ccc(cc1)c1ccccc1	0.081	0.628	0.03	0.502	0.27	0.53	0.799	0.202	0.363	0.007	0.216
Compound_980	OC(=O)COC[C@@H]1CC[C@H](CC1)COC(=O)N(c1ccc(cc1)Cl)c1ccccc1	0.902	0.471	0.069	0.387	0.783	0.957	0.944	0.169	0.201	0.817	0.79
Compound_981	CO[C@@H]1C[C@@H](CC[C@H]1Oc1ccc2c(c1)ccn2C)/C=C(/[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@H]([C@@H](C(=C[C@H](C(=O)C[C@@H]([C@H]1C)O)CC)C)O)C)OC)[C@H](C[C@H]2C)OC)\C	0.85	0.839	0.651	0.523	0.422	0.722	0.328	0.837	0.768	0.868	0.806
Compound_982	C=CCNc1c(O)cc2c(c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]([C@H](C=CC=C(C(=O)N2)C)OC)OC(=O)N)O	0.7	0.701	0.045	0.447	0.609	0.469	0.02	0.798	0.364	0.167	0.697
Compound_983	CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#CC[C@@H]1CC[C@H](CC1)C(=O)OC)nc2N	0.555	0.73	0.021	0.342	0.169	0.612	0.068	0.806	0.372	0.058	0.665
Compound_984	CC=C1NC(=O)[C@H]2CSSCCC=C[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)CC(=O)N[C@@H](C(=O)N2)C(C)C	0.476	0.85	0.125	0.464	0.905	0.898	0.061	0.915	0.95	0.99	0.918
Compound_985	Oc1ccccc1C=Nc1ccccc1N=Cc1ccccc1O	0.529	0.807	0.863	0.707	0.932	0.827	0.172	0.538	0.707	0.955	0.977
Compound_986	O=CC[C@H]1C[C@@H](C)[C@@H](O)C=CC=CC[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)O)C	0.058	0.726	0.015	0.022	0.685	0.898	0.002	0.863	0.285	0.201	0.505
Compound_987	CC(=O)O[C@H]1C(=C)CC[C@H]2[C@H](C2(C)C)C=C(C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)C	0.944	0.605	0.268	0.8	0.682	0.706	0.965	0.983	0.281	0.537	0.681
Compound_988	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.528	0.575	0.027	0.647	0.228	0.34	0.74	0.028	0.317	0.693	0.441
Compound_989	O=C1SC[C@H](N1)[C@@]1(O)C[C@H]2C[C@H](O1)CC[C@H](C)C=CCCC(=CC(=O)O2)C	0.748	0.676	0.204	0.504	0.559	0.357	0.11	0.903	0.354	0.286	0.639
Compound_990	COc1cc2C=CC[C@H](O)[C@H](O)C(=O)C=CC[C@H](OC(=O)c2c(c1)O)C	0.869	0.334	0.895	0.734	0.811	0.649	0.658	0.8	0.457	0.408	0.174
Compound_991	COc1c(ccc(c1Cl)N)C(=O)N[C@H]1CCN2C[C@@H]1CCC2	0.277	0.578	0.082	0.224	0.463	0.608	0.367	0.018	0.47	0.318	0.163
Compound_992	C[C@@H](CO[C@@H]1[C@H](O[C@H]2O[C@@H](COC[C@@H](O)C)[C@@H]([C@H]([C@@H]2OC[C@@H](O)C)OC[C@@H](O)C)OC[C@@H](O)C)[C@H](COC[C@@H](O)C)O[C@H]([C@@H]1OC[C@@H](O)C)OC[C@@H](O)C)O	0.584	0.545	0.032	0.484	0.647	0.674	0.39	0.213	0.323	0.685	0.128
Compound_993	NC[C@@]1(C[C@H]2[C@@H](C1)CC2)CC(=O)OC	0.258	0.341	0.03	0.355	0.354	0.593	0.006	0.075	0.29	0.007	0.304
Compound_994	O=C([C@@H]1CC[C@H](CC1)NS(=O)(=O)C(C)(C)C)Nc1ccc(cn1)C(F)(F)F	0.263	0.53	0.516	0.487	0.069	0.683	0.078	0.918	0.388	0.59	0.381
Compound_995	Nc1nc(NC[C@@H]2CC[C@H](CC2)CNCCCNC2CCCCC2)nc(c1)N1CCN(CC1)CCP(=O)(O)O	0.167	0.437	0.006	0.134	0.656	0.642	0.07	0.212	0.337	0.02	0.248
Compound_996	O=C(OC(C)(C)C)N[C@H]1CCCCCC=C[C@H]2[C@](NC(=O)[C@H]3N(C1=O)C[C@@H](C3)OC(=O)N1Cc3c(C1)cccc3F)(C2)C(=O)NS(=O)(=O)C1CC1	0.756	0.758	0.288	0.31	0.538	0.66	0.823	0.814	0.404	0.99	0.507
Compound_997	COCCOC[C@@H](C(=O)O)CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O	0.146	0.449	0.035	0.285	0.06	0.692	0.274	0.209	0.399	0.006	0.152
Compound_998	Fc1cnc(c(c1)C(=O)N[C@@H]1CC[C@@H](CC1)NC(=O)c1cc(C)ccc1O)Oc1ccc(c(c1)F)F	0.762	0.542	0.875	0.561	0.424	0.499	0.959	0.929	0.476	0.324	0.194
Compound_999	CC(Nc1cc(N[C@@H]2CC[C@H](CC2)N)nc2n1ncc2C#N)C	0.274	0.548	0.068	0.511	0.353	0.595	0.017	0.031	0.247	0.014	0.47
Compound_1000	N#Cc1ccc(cc1)c1cc(cnc1F)[C@H]1C[C@@H]2N[C@@H]1CC2	0.186	0.465	0.117	0.531	0.276	0.306	0.139	0.354	0.667	0.619	0.374