Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CO/N=C/[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)Cl)Cl	0.612	0.563	0.284	0.255	0.131	0.435	0.05	0.785	0.398	0.02	0.723
Compound_2	OCC(Nn1c(=O)c2c(c1=O)c1c(c3c2c2ccc(cc2n3[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[nH]c2c1ccc(c2)O)CO	0.67	0.627	0.44	0.479	0.745	0.653	0.8	0.182	0.425	0.087	0.694
Compound_3	Clc1ccc(c(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCC1CCOCC1	0.605	0.525	0.543	0.41	0.578	0.741	0.416	0.946	0.405	0.14	0.57
Compound_4	COc1cc2c(ncnc2cc1OCCCN1CCCC1)Oc1ccc2c(c1F)cc([nH]2)C	0.47	0.646	0.961	0.445	0.779	0.684	0.874	0.944	0.611	0.072	0.303
Compound_5	Clc1ccc(s1)C(=O)NCCNC(=O)c1ccc(cc1)n1ccccc1=O	0.241	0.5	0.027	0.277	0.545	0.879	0.103	0.138	0.472	0.002	0.5
Compound_6	OC(CCCCCC(C(=O)O)(C)C)CCCCCC(C(=O)O)(C)C	0.777	0.05	0.025	0.184	0.14	0.088	0.869	0.614	0.027	0.618	0.255
Compound_7	CCNC1(CCN(CC1)c1ncnc2c1nc(n2c1ccc(cc1)Cl)c1ccccc1Cl)C(=O)N	0.382	0.625	0.012	0.397	0.676	0.809	0.93	0.324	0.374	0.299	0.355
Compound_8	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCCNC(=O)[C@H]1C	0.096	0.478	0.044	0.274	0.072	0.083	0.083	0.71	0.398	0.002	0.216
Compound_9	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CCCCC1	0.461	0.528	0.175	0.524	0.869	0.675	0.052	0.409	0.246	0.937	0.854
Compound_10	Clc1cc(Br)c2c(c1)CCc1c([C@@H]2C2CCN(CC2)C(=O)CC2CCN(CC2)C(=O)N)ncc(c1)Br	0.238	0.443	0.117	0.296	0.674	0.667	0.156	0.836	0.439	0.093	0.329
Compound_11	Fc1ccc2c(c1)c1CCOC3(c1[nH]2)CCC(CC3)(N(C)C)c1ccccc1	0.514	0.65	0.921	0.309	0.842	0.71	0.87	0.51	0.347	0.055	0.656
Compound_12	CO[C@H](C(=O)O)Cc1ccc(cc1)OCCCOc1ccc(cc1)Oc1ccccc1	0.337	0.567	0.191	0.477	0.861	0.807	0.796	0.377	0.226	0.036	0.194
Compound_13	CCN(CCn1c(=O)c2c(c1=O)c1c(c3c2c2cccc(c2[nH]3)Cl)n(c2c1cccc2Cl)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC)CC	0.598	0.69	0.144	0.218	0.693	0.653	0.993	0.447	0.23	0.49	0.841
Compound_14	NC(=NC(=O)c1cc(c(cc1C)S(=O)(=O)C)S(=O)(=O)C)N	0.343	0.328	0.839	0.508	0.134	0.654	0.378	0.266	0.373	0.037	0.215
Compound_15	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc3c(c1)OCO3)C1=C3CCC(=O)C=C3CC[C@@H]21	0.931	0.99	0.895	0.605	0.908	0.934	0.541	0.954	0.387	0.784	0.44
Compound_16	CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)NCCc1ccccc1)C)OC)OC)C	0.163	0.584	0.009	0.138	0.041	0.112	0.066	0.075	0.334	0.069	0.222
Compound_17	OC(=O)CNC(=O)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C	0.096	0.505	0.061	0.425	0.082	0.396	0.47	0.841	0.36	0.07	0.08
Compound_18	OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N(C(=O)[C@H](NC1=O)Cc1ccccc1)C)C(C)C	0.656	0.385	0.028	0.097	0.053	0.596	0.026	0.042	0.392	0.02	0.107
Compound_19	Clc1ccc2c(c1)c(C)c(o2)S(=O)(=O)c1ccc(=O)[nH]n1	0.456	0.553	0.872	0.415	0.18	0.706	0.326	0.609	0.553	0.5	0.3
Compound_20	O=C1Cc2c(N1)ccc1c2O[C@@H](CNCc2ccccc2)CO1	0.338	0.611	0.109	0.267	0.478	0.334	0.09	0.037	0.302	0.036	0.366
Compound_21	COC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)Cl)Cl	0.254	0.486	0.201	0.205	0.073	0.301	0.096	0.752	0.379	0.065	0.696
Compound_22	CCOC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(c(c1)Cl)Cl	0.364	0.457	0.272	0.19	0.083	0.339	0.119	0.812	0.362	0.589	0.799
Compound_23	OCCOc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)c1ccc(cn1)C(C)C)c1ccnc(c1)c1[nH]nnn1	0.563	0.488	0.186	0.42	0.633	0.65	0.92	0.702	0.283	0.557	0.29
Compound_24	CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N	0.111	0.413	0.092	0.225	0.216	0.741	0.029	0.217	0.43	0.009	0.85
Compound_25	CC(C[C@@H](C(=O)N[C@H]1CC[C@H](N(CC1=O)S(=O)(=O)c1ccccn1)C)NC(=O)c1cc2c(o1)cccc2)C	0.514	0.694	0.976	0.567	0.186	0.593	0.727	0.941	0.395	0.951	0.263
Compound_26	O=C(N(c1nc(c(s1)S(=O)(=O)N)C)C)Cc1ccc(cc1)c1ccccn1	0.191	0.549	0.118	0.424	0.388	0.711	0.922	0.458	0.375	0.0	0.089
Compound_27	C[C@H]([C@H]1C(=O)N2[C@@H]1SC(=C2C(=O)O)[C@H]1CCCO1)O	0.551	0.516	0.006	0.196	0.5	0.207	0.838	0.22	0.141	0.936	0.087
Compound_28	O=C1N2CCC[C@H]2Oc2c1cc1OCCOc1c2	0.289	0.599	0.355	0.617	0.079	0.732	0.178	0.879	0.36	0.346	0.334
Compound_29	Cc1cccc(n1)c1nn2c(c1c1ccnc3c1cc(cc3)C(=O)N)CCC2	0.386	0.672	0.954	0.564	0.701	0.513	0.99	0.786	0.83	0.0	0.262
Compound_30	CN[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c1cccc2)C	0.292	0.585	0.114	0.281	0.026	0.317	0.785	0.062	0.287	0.015	0.219
Compound_31	CCC(=O)NCC[C@@H]1CCc2c1c1CCOc1cc2	0.472	0.179	0.051	0.308	0.086	0.898	0.452	0.298	0.225	0.207	0.179
Compound_32	CN[C@@H]1Cc2cccc3c2n(C1)c(=O)[nH]3	0.54	0.56	0.306	0.21	0.011	0.08	0.001	0.061	0.559	0.009	0.053
Compound_33	O=C(c1ccc(cc1)c1cc(ccc1C)C(=O)NC1CC1)NCC1CC1	0.205	0.477	0.473	0.516	0.181	0.664	0.961	0.539	0.46	0.035	0.214
Compound_34	NC(=O)c1cccc(c1)Cn1c2CCCCCc2c2c1c(ccc2)C(=O)O	0.439	0.558	0.38	0.31	0.506	0.752	0.895	0.085	0.386	0.077	0.32
Compound_35	O=C(c1sccc1NCc1ccnc2c1cccc2)Nc1ccc(cc1)OC(F)(F)F	0.633	0.459	0.997	0.627	0.68	0.769	0.996	0.672	0.463	0.054	0.923
Compound_36	COc1cc(cc(c1OC)OC)C(C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCCc1cccnc1)CCCc1ccccc1)(F)F	0.386	0.656	0.102	0.591	0.543	0.63	0.799	0.475	0.422	0.42	0.388
Compound_37	CC(=O)Nc1cccc(c1)N1CCN(CC1)CCCCNS(=O)(=O)CC1CCCCC1	0.239	0.411	0.21	0.436	0.16	0.671	0.011	0.537	0.413	0.008	0.256
Compound_38	O=C([C@@H]([C@H]([C@@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)CCc1ccccc1)O)O)CCc1ccccc1)N[C@@H]1[C@H](O)Cc2c1cccc2	0.312	0.694	0.088	0.376	0.473	0.522	0.896	0.201	0.258	0.304	0.211
Compound_39	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)C(P(=O)(O)O)(F)F	0.522	0.614	0.016	0.43	0.64	0.505	0.939	0.526	0.45	0.493	0.26
Compound_40	C=CC[C@@H]1[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)c1ccc2c(c1)nc(s2)C	0.867	0.839	0.812	0.67	0.566	0.701	0.898	0.992	0.355	0.969	0.742
Compound_41	CCN(Cc1ccc(c(c1)OC)OCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)Cc2c1ccc(c2)O)CC	0.575	0.759	0.271	0.447	0.809	0.97	0.06	0.632	0.044	0.136	0.812
Compound_42	CN/C(=N/S(=O)(=O)c1ccc(cc1)Cl)/N1N=C([C@H](C1)c1ccccc1)c1ccc(cc1)Cl	0.436	0.476	0.475	0.568	0.528	0.812	0.622	0.557	0.328	0.136	0.5
Compound_43	CCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)Cc1ccc(c(c1)C(=O)O)OCC(=O)O	0.421	0.75	0.007	0.214	0.11	0.486	0.181	0.072	0.415	0.44	0.122
Compound_44	OC(=O)CC[C@@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)CCCCCCc1ccccc1	0.221	0.611	0.019	0.311	0.594	0.985	0.51	0.275	0.32	0.289	0.074
Compound_45	COc1cc2c(cc1OCCCN1CCCCC1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C	0.27	0.623	0.235	0.757	0.614	0.764	0.2	0.966	0.438	0.391	0.918
Compound_46	OC(=O)Cc1cccc(c1)OCCCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F	0.062	0.458	0.055	0.293	0.99	0.775	0.855	0.685	0.19	0.642	0.574
Compound_47	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(OCCc1ccc(cc1)Cl)nc2N	0.614	0.679	0.564	0.587	0.373	0.686	0.012	0.909	0.287	0.345	0.9
Compound_48	c1cnc2c(c1)O[C@@H]1[C@@]3(C2)CCN(C3)CC1	0.283	0.592	0.1	0.18	0.1	0.448	0.001	0.735	0.465	0.908	0.5
Compound_49	OC(=O)CCc1cc(I)c(c(c1)I)Oc1ccc(cc1)O	0.429	0.463	0.278	0.496	0.979	0.869	0.998	0.105	0.355	0.52	0.547
Compound_50	OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O	0.117	0.291	0.058	0.184	0.125	0.092	0.564	0.192	0.266	0.317	0.27
Compound_51	FCCCN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c1ccc(cc1)I)C(=O)OC	0.291	0.363	0.113	0.149	0.07	0.144	0.005	0.627	0.266	0.052	0.289
Compound_52	COCCN1CCC(CC1)N(C(=O)Cn1c(SCc2cccc(c2F)F)cc(=O)c2c1cccc2)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F	0.745	0.622	0.839	0.375	0.981	0.563	0.914	0.855	0.417	0.012	0.259
Compound_53	BrC[C@@](CCO[P@](=O)(OP(=O)(O)O)O)(O)C	0.707	0.249	0.008	0.378	0.197	0.389	0.887	0.207	0.28	0.845	0.431
Compound_54	CO[C@@H]1O[C@@H](C)Cc2c1c(=O)c1c(o2)cc(c(c1C(=O)O)O)O	0.825	0.76	0.29	0.403	0.827	0.606	0.433	0.503	0.32	0.159	0.284
Compound_55	CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2	0.483	0.522	0.583	0.288	0.396	0.689	0.963	0.075	0.498	0.68	0.309
Compound_56	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)Br)C)C	0.879	0.941	0.031	0.699	0.877	0.611	0.007	0.934	0.06	0.99	0.645
Compound_57	O=C(c1cc(O)c(c(c1)N(=O)=O)O)CCN1CCN(CC1)c1cccc(c1)C(F)(F)F	0.623	0.633	0.373	0.418	0.942	0.629	0.887	0.977	0.409	0.266	0.751
Compound_58	COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C	0.743	0.785	0.024	0.267	0.781	0.936	0.308	0.229	0.091	0.144	0.5
Compound_59	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)N[C@@H](C(=O)N)C(C)C	0.595	0.753	0.016	0.392	0.905	0.436	0.075	0.857	0.353	0.473	0.871
Compound_60	COc1cc(ccc1c1cnco1)NC(=O)Nc1cccc(c1)CNC(=O)O[C@@H]1COCC1	0.401	0.554	0.896	0.648	0.609	0.614	0.911	0.69	0.447	0.307	0.687
Compound_61	N#Cc1c(cccc1Cl)OC[C@@H](CNC(Cc1ccc2c(c1)cccc2)(C)C)O	0.05	0.559	0.439	0.271	0.702	0.456	0.384	0.051	0.375	0.085	0.46
Compound_62	CCC(CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C)CC	0.656	0.458	0.547	0.48	0.868	0.486	0.594	0.718	0.369	0.598	0.51
Compound_63	CC(=O)N[C@H](C(=O)N[C@H]1CCCCc2c1cc(C(=O)N)c(c2)OCC1CCCCC1)Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O	0.813	0.793	0.053	0.28	0.445	0.585	0.949	0.106	0.644	0.196	0.309
Compound_64	CCCCC1(CCCC)CN(c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)SC)OCC(=O)N[C@H](c1ccccc1)C(=O)NCC(=O)O	0.479	0.669	0.398	0.351	0.721	0.642	0.511	0.519	0.361	0.772	0.367
Compound_65	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1	0.362	0.49	0.675	0.394	0.256	0.734	0.001	0.246	0.414	0.024	0.077
Compound_66	OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N	0.659	0.73	0.183	0.403	0.078	0.131	0.006	0.989	0.435	0.097	0.935
Compound_67	NC(=N)NCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)C(=C)Br	0.409	0.538	0.263	0.37	0.725	0.656	0.802	0.564	0.265	0.431	0.448
Compound_68	O=Cc1cc(ccc1OP(=O)(O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C	0.424	0.679	0.013	0.367	0.524	0.743	0.678	0.254	0.448	0.283	0.287
Compound_69	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)OP(=O)(O)O	0.37	0.626	0.044	0.443	0.561	0.532	0.765	0.258	0.423	0.287	0.295
Compound_70	Oc1ccc(cc1)C(c1cc(ccc1O)/C=N/n1nnnc1C)c1cc(ccc1O)/C=N/n1nnnc1C	0.602	0.695	0.812	0.609	0.778	0.888	0.636	0.075	0.502	0.553	0.673
Compound_71	CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(c(c2Cc2ccc(cc2)OC(C)C)C)C(C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.618	0.68	0.551	0.534	0.525	0.672	0.011	0.228	0.576	0.846	0.601
Compound_72	CCOC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)C(Cl)Cl	0.94	1.0	0.544	0.871	0.905	0.875	0.886	0.979	0.279	0.492	0.149
Compound_73	CCC([C@@H]([C@H]1[C@H](NC(=N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC	0.087	0.437	0.001	0.164	0.215	0.466	0.001	0.106	0.188	0.009	0.054
Compound_74	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)C(=O)OC)C	0.956	0.733	0.807	0.73	0.905	0.898	0.94	0.997	0.95	0.859	0.271
Compound_75	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/c1ccc(cc1)OCCN(C)C	0.908	0.795	0.001	0.518	0.955	0.614	0.331	0.47	0.629	0.252	0.387
Compound_76	CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)O	0.388	0.523	0.391	0.254	0.072	0.633	0.009	0.214	0.29	0.016	0.131
Compound_77	OC[C@@H](C(=O)N1CCC(=CC1)c1c(F)cc(cc1F)N1C[C@@H](OC1=O)COc1nocc1)O	0.657	0.679	0.162	0.59	0.758	0.619	0.917	0.438	0.392	0.487	0.41
Compound_78	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2Nc1ccc(cc1F)Cl)c1nnc(o1)C(C)(C)C	0.604	0.709	0.953	0.639	0.693	0.65	0.76	0.978	0.46	0.969	0.66
Compound_79	N#Cc1c(N2C[C@H]3[C@H](C2)NCCO3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1	0.585	0.584	0.012	0.117	0.679	0.255	0.396	0.121	0.41	0.043	0.431
Compound_80	CCC(=O)Nc1c(C)cc(cc1C)C(=O)N1CCC(CC1)N(CCc1ccccc1)C	0.425	0.529	0.009	0.166	0.073	0.946	0.35	0.032	0.461	0.347	0.067
Compound_81	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)NC(=N)N)C(=O)O)OC)O	0.441	0.453	0.007	0.199	0.039	0.489	0.009	0.126	0.158	0.078	0.155
Compound_82	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H]1COCC1	0.384	0.642	0.14	0.506	0.202	0.413	0.012	0.953	0.504	0.567	0.647
Compound_83	Clc1ccc(cc1)COCCNCCNS(=O)(=O)c1cccc2c1ccnc2	0.128	0.316	0.039	0.158	0.307	0.628	0.015	0.066	0.24	0.032	0.298
Compound_84	C[C@@H]1NCC(=C1)c1csc(n1)SC1=C(C(=O)O)N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C	0.646	0.438	0.009	0.243	0.524	0.631	0.031	0.213	0.093	0.542	0.306
Compound_85	CCOC(=O)[C@@H](NP(=O)(c1ccc(o1)c1nc(sc1CC(C)C)N)N[C@H](C(=O)OCC)C)C	0.514	0.671	0.709	0.476	0.51	0.645	0.5	0.412	0.246	0.038	0.546
Compound_86	COc1ccc(cc1)c1oc2c(c1c1ccc(cc1)NC(=O)Nc1cc(ccc1F)C(F)(F)F)c(N)ncn2	0.392	0.582	0.998	0.72	0.855	0.666	0.981	0.921	0.693	0.006	0.737
Compound_87	O=C1C[C@H]2[C@@H]3CCc4c([C@H]3CC[C@@]2(C(=O)N1Cc1cccnc1)C)ccc(c4)OS(=O)(=O)N	0.258	0.795	0.026	0.261	0.221	0.847	0.336	0.078	0.388	0.213	0.582
Compound_88	O=C([C@@H](NC(=O)[C@H](C(C)C)O)C)N[C@@H]1C(=O)N(C)CCc2c1cccc2	0.083	0.562	0.05	0.383	0.027	0.108	0.001	0.155	0.318	0.028	0.069
Compound_89	CCS(=O)(=O)N[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)Cc1c[nH]c2c1cccc2	0.624	0.468	0.08	0.341	0.303	0.709	0.996	0.406	0.369	0.221	0.223
Compound_90	CCCOc1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)NS(=O)(=O)CC	0.677	0.669	0.419	0.34	0.456	0.702	0.973	0.141	0.376	0.062	0.246
Compound_91	CCN(CCNC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cc(Cl)cc2)CC	0.649	0.687	0.205	0.245	0.553	0.679	0.325	0.162	0.383	0.369	0.563
Compound_92	CCON=C(c1nsc(n1)NP(=O)(O)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C	0.648	0.265	0.132	0.281	0.687	0.646	0.022	0.599	0.128	0.04	0.45
Compound_93	ClCC[C@H]1C(=O)N[C@@]2([C@@]1(C)OC2=O)[C@H]([C@H]1CCCC=C1)O	0.606	0.599	0.034	0.497	0.482	0.436	0.787	0.989	0.408	0.805	0.694
Compound_94	CC(C[C@H](C(=O)NCC(=O)N1CCC(CC1)c1cc(nn1C)c1ccc(c(c1Cl)Cl)OCc1ccc(o1)C(=O)O)NC(=N)N)C	0.534	0.724	0.093	0.399	0.612	0.653	0.767	0.579	0.385	0.513	0.322
Compound_95	O=C(NS(=O)(=O)C)COCCCCN(c1cnc(c(n1)c1ccccc1)c1ccccc1)C(C)C	0.208	0.729	0.098	0.551	0.148	0.79	0.287	0.851	0.379	0.971	0.356
Compound_96	NC(=N)c1ccc(cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N	0.551	0.583	0.713	0.601	0.547	0.714	0.098	0.877	0.29	0.523	0.851
Compound_97	NC(=N)c1cccc(c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1cccc(c1)C(=N)N	0.419	0.583	0.713	0.601	0.512	0.515	0.103	0.877	0.255	0.523	0.851
Compound_98	Fc1ccc(cc1)OC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)(O)C	0.816	0.67	0.283	0.662	0.706	0.871	0.901	0.895	0.446	0.826	0.604
Compound_99	CN(Cc1ccc(o1)CSCCNC(=O)Nc1ccc(c(c1)Cl)C)C	0.301	0.507	0.115	0.391	0.811	0.692	0.22	0.063	0.439	0.063	0.257
Compound_100	N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(c(c1)Br)OS(=O)(=O)N	0.632	0.493	0.916	0.551	0.696	0.667	0.434	0.116	0.428	0.043	0.595
Compound_101	CCN(CCOc1c(I)cc(cc1I)C(=O)c1c(CC(=O)O[C@H](CC)C)oc2c1cccc2)CC	0.112	0.678	0.074	0.298	0.273	0.448	0.543	0.115	0.338	0.877	0.817
Compound_102	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H]1C[C@@H](O)CC(=O)N1Cc1ccc3c(c1)ccc(c3CO)OC)[C@H](C=C2)C)C	0.709	0.749	0.313	0.637	0.294	0.927	0.326	0.866	0.427	0.681	0.319
Compound_103	CC(=O)Nc1ccc(cc1)OC(=O)CCCON(=O)=O	0.252	0.528	0.236	0.454	0.486	0.392	0.091	0.485	0.426	0.117	0.074
Compound_104	COc1c2c(CC[C@@H](c3c2ccc(c3)OP(=O)(O)O)NC(=O)C)cc(c1OC)OC	0.294	0.79	0.375	0.532	0.286	0.39	0.226	0.839	0.84	0.024	0.297
Compound_105	O=C1N[C@@H](C[C@@H]2O[C@]2(C)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](C1)O)(C)C)C)O)C)C(=Cc1csc(n1)C)C	0.536	0.814	0.035	0.467	0.284	0.71	0.148	0.87	0.391	0.933	0.83
Compound_106	COc1cc(C=Cc2ccc(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_107	COc1cc2c(cc1OCCCOc1cc3N=C[C@H]4N(C(=O)c3cc1OC)CC(=C)C4)N=C[C@H]1N(C2=O)CC(=C)C1	0.565	0.704	0.57	0.629	0.564	0.654	0.182	0.742	0.372	0.224	0.473
Compound_108	CC(CN(S(=O)(=O)c1ccc2c(c1)OCO2)C[C@H]([C@H](Cc1ccc(cc1)OCc1csc(n1)C)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C	0.692	0.709	0.808	0.497	0.61	0.653	0.535	0.645	0.381	0.839	0.448
Compound_109	CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2c1cccc2	0.784	0.587	0.43	0.366	0.212	0.526	0.2	0.78	0.394	0.83	0.593
Compound_110	CC[N+](Cc1ccccc1Cl)(CCNC(=O)C(=O)NCC[N+](Cc1ccccc1Cl)(CC)CC)CC	0.031	0.639	0.423	0.328	0.118	0.711	0.533	0.016	0.058	0.169	0.24
Compound_111	CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I	0.363	0.586	0.563	0.534	0.28	0.662	0.04	0.783	0.362	0.467	0.67
Compound_112	ONC(=O)[C@@H](C(C)C)N	0.08	0.119	0.456	0.332	0.018	0.01	0.0	0.009	0.214	0.564	0.152
Compound_113	O=C1CC(C)(C)Cc2c1c(N)ncn2	0.27	0.664	0.566	0.365	0.044	0.528	0.004	0.836	0.523	0.001	0.164
Compound_114	O=C1CCCN1c1ccc(cc1N(=O)=O)S(=O)(=O)N	0.592	0.455	0.006	0.273	0.4	0.499	0.365	0.187	0.229	0.004	0.307
Compound_115	OC(=O)CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.934	0.899	0.017	0.293	0.994	0.969	0.011	0.523	0.427	0.971	0.682
Compound_116	NCCCNc1ccccc1N(=O)=O	0.753	0.236	0.859	0.384	0.474	0.077	0.006	0.901	0.435	0.03	0.604
Compound_117	NC[C@@H](CNc1ccc(c2c1nccc2)N(=O)=O)O	0.334	0.545	0.849	0.355	0.336	0.265	0.001	0.266	0.423	0.153	0.642
Compound_118	OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.365	0.369	0.003	0.298	0.064	0.294	0.016	0.005	0.473	0.321	0.071
Compound_119	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.878	0.958	0.026	0.546	0.799	0.926	0.007	0.448	0.058	0.988	0.358
Compound_120	O=C1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.985	0.97	0.031	0.762	0.973	0.952	0.043	0.918	0.107	0.996	0.44
Compound_121	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C	0.073	0.656	0.002	0.248	0.05	0.1	0.001	0.401	0.253	0.249	0.14
Compound_122	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.461	0.375	0.01	0.473	0.139	0.457	0.054	0.075	0.462	0.55	0.091
Compound_123	O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(=O)O	0.232	0.22	0.019	0.243	0.162	0.238	0.017	0.355	0.278	0.091	0.031
Compound_124	O[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.472	0.37	0.003	0.367	0.064	0.294	0.016	0.007	0.519	0.207	0.07
Compound_125	O[C@@H]1[C@H](O)[C@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)COP(=O)(O)O	0.401	0.448	0.002	0.281	0.218	0.211	0.168	0.002	0.224	0.066	0.464
Compound_126	NCCO[P@](=O)(OC[C@H](CO)O)O	0.16	0.165	0.001	0.259	0.035	0.036	0.0	-0.0	0.162	0.007	0.072
Compound_127	O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)O	0.435	0.207	0.005	0.264	0.159	0.355	0.042	0.005	0.336	0.229	0.234
Compound_128	OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.696	0.329	0.005	0.254	0.437	0.211	0.167	0.003	0.169	0.045	0.488
Compound_129	OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1O)O)O	0.544	0.155	0.023	0.476	0.035	0.338	0.016	0.526	0.462	0.128	0.008
Compound_130	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.461	0.375	0.01	0.473	0.139	0.457	0.054	0.075	0.462	0.55	0.091
Compound_131	O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O	0.314	0.18	0.009	0.351	0.041	0.288	0.005	0.72	0.083	0.422	0.01
Compound_132	CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.433	0.154	0.002	0.346	0.478	0.175	0.003	0.52	0.237	0.193	0.058
Compound_133	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C	0.395	0.592	0.077	0.531	0.517	0.098	0.477	0.193	0.216	0.997	0.685
Compound_134	OC(=O)[C@H](COS(=O)(=O)O)N	0.045	0.081	0.025	0.174	0.115	0.129	0.003	0.084	0.115	0.001	0.398
Compound_135	OC(=O)C(=O)CP(=O)(O)O	0.256	0.139	0.009	0.143	0.35	0.243	0.396	0.015	0.042	0.005	0.078
Compound_136	O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O	0.534	0.374	0.008	0.352	0.099	0.49	0.005	0.699	0.093	0.19	0.229
Compound_137	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C[C@H](C(=O)[C@@H]([C@H]([C@H]1C)O)C)C)C	0.713	0.304	0.013	0.443	0.291	0.079	0.94	0.112	0.332	0.124	0.32
Compound_138	OC(=O)CCc1c2Cc3[nH]c(c(c3C)CCC(=O)O)Cc3[nH]c(Cc4[nH]c(Cc(c1C)[nH]2)c(CCC(=O)O)c4C)c(c3CCC(=O)O)C	0.41	0.508	0.064	0.179	0.747	0.655	0.985	0.02	0.254	0.312	0.606
Compound_139	OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@H]1O)O)O	0.365	0.369	0.003	0.298	0.064	0.294	0.016	0.005	0.473	0.321	0.071
Compound_140	N[C@H](C(=O)O)CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)O	0.14	0.33	0.002	0.201	0.217	0.171	0.005	0.08	0.264	0.01	0.037
Compound_141	CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.259	0.127	0.036	0.356	0.039	0.079	0.047	0.114	0.482	0.097	0.016
Compound_142	O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.979	0.865	0.121	0.534	0.791	0.793	0.025	0.465	0.097	0.978	0.909
Compound_143	O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O)O	0.362	0.497	0.013	0.24	0.089	0.446	0.001	0.789	0.28	0.031	0.461
Compound_144	OC(=O)C[C@@H](C(=O)O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.548	0.549	0.073	0.42	0.162	0.369	0.011	0.054	0.433	0.144	0.421
Compound_145	NCC(=O)N[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.123	0.422	0.001	0.263	0.064	0.127	0.001	0.0	0.194	0.003	0.12
Compound_146	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N	0.827	0.619	0.086	0.467	0.109	0.586	0.006	0.048	0.488	0.06	0.425
Compound_147	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O	0.442	0.447	0.007	0.452	0.131	0.292	0.001	0.002	0.128	0.011	0.49
Compound_148	CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@@H]([C@@H]1O)O)COS(=O)(=O)O	0.182	0.467	0.003	0.192	0.056	0.338	0.002	0.191	0.193	0.13	0.399
Compound_149	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O	0.983	0.98	0.027	0.471	0.861	0.707	0.004	0.81	0.058	0.959	0.368
Compound_150	O=C1CC[C@]2([C@H]([C@@H]1CCc1c(C)ccc(c1O)O)CCC2=O)C	0.819	0.85	0.213	0.478	0.303	0.297	0.044	0.209	0.313	0.904	0.89
Compound_151	CC(CCC[C@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)C	0.983	0.99	0.091	0.783	0.935	0.907	0.023	0.939	0.078	0.998	0.472
Compound_152	OC(=O)C(=O)CS(=O)(=O)O	0.209	0.134	0.047	0.2	0.074	0.168	0.333	0.451	0.356	0.009	0.208
Compound_153	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)CCC[C@@H](C(=O)O)N	0.059	0.268	-0.0	0.129	0.301	0.054	0.002	0.01	0.271	0.002	0.116
Compound_154	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.756	0.462	0.346	0.677	0.897	0.711	0.257	0.722	0.374	0.064	0.899
Compound_155	C/C(=C\CC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C	0.676	0.429	0.866	0.644	0.449	0.71	0.962	0.978	0.721	0.978	0.905
Compound_156	OC(=O)CCC(=O)C1=CC=C[C@H]([C@@H]1C(=O)O)O	0.842	0.418	0.219	0.168	0.573	0.441	0.412	0.723	0.334	0.146	0.047
Compound_157	ON=C(NCCC[C@@H](C(=O)O)N)N	0.003	0.111	0.065	0.124	0.028	0.021	0.0	0.009	0.16	0.001	0.143
Compound_158	OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O	0.53	0.166	0.023	0.462	0.047	0.375	0.025	0.49	0.169	0.328	0.03
Compound_159	OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)N	0.099	0.466	0.001	0.258	0.035	0.202	0.001	0.008	0.146	0.016	0.099
Compound_160	O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H](C1)O)O	0.55	0.416	0.01	0.37	0.064	0.294	0.016	0.024	0.317	0.346	0.053
Compound_161	CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O	0.096	0.45	0.002	0.252	0.047	0.165	0.002	0.012	0.365	0.1	0.097
Compound_162	O[C@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1N)O)O	0.094	0.446	0.001	0.312	0.035	0.202	0.001	0.004	0.257	0.017	0.103
Compound_163	O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.314	0.18	0.009	0.351	0.041	0.288	0.005	0.72	0.083	0.422	0.01
Compound_164	OCCOCOCc1noc(c1)CCCCCOc1c(Cl)cc(cc1Cl)C1=NCCO1	0.699	0.539	0.875	0.605	0.815	0.705	0.244	0.54	0.425	0.686	0.363
Compound_165	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCC[C@H](C(=O)O)N	0.079	0.279	0.005	0.132	0.415	0.069	0.0	0.056	0.211	0.082	0.067
Compound_166	COC1=CC(=O)O[C@@H](C1)/C=C/C1=CCCC=C1	0.836	0.721	0.496	0.529	0.62	0.764	0.71	0.981	0.978	0.283	0.505
Compound_167	O[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)COP(=O)(O)O	0.597	0.38	0.003	0.333	0.068	0.261	0.022	0.008	0.489	0.219	0.045
Compound_168	COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+]([C@H]3Cc1ccc(Oc3c4[C@@H](C2)[N+](C)(C)CCc4cc(c3OC)OC)cc1)(C)C	0.275	0.696	0.289	0.663	0.621	0.887	0.62	0.73	0.079	0.293	0.305
Compound_169	O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.314	0.18	0.009	0.351	0.041	0.288	0.005	0.72	0.083	0.422	0.01
Compound_170	O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.314	0.18	0.009	0.351	0.041	0.288	0.005	0.72	0.083	0.422	0.01
Compound_171	C[C@H]1CC=CC(=O)O1	0.953	0.216	0.206	0.579	0.571	0.233	0.995	0.985	0.91	0.879	0.026
Compound_172	CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C	0.967	0.99	0.014	0.658	0.938	0.922	0.113	0.944	0.301	0.998	0.903
Compound_173	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.457	0.457	0.176	0.548	0.923	0.823	0.166	0.36	0.642	0.395	0.312
Compound_174	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)c1cccs1	0.952	0.891	0.086	0.508	0.905	0.898	0.761	0.129	0.869	0.156	0.918
Compound_175	C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C	0.707	0.485	0.064	0.582	0.445	0.088	0.793	0.999	0.312	0.995	0.882
Compound_176	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O	0.948	0.829	0.28	0.575	0.857	0.871	0.187	0.911	0.389	0.223	0.926
Compound_177	O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H]1CCNC(=N)N1)NC(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C)Cc1ccccc1	0.431	0.427	0.089	0.233	0.078	0.782	0.124	0.032	0.432	0.067	0.114
Compound_178	OC(=O)[C@H](CS(=O)(=O)O)O	0.107	0.137	0.015	0.186	0.086	0.215	0.335	0.511	0.352	0.011	0.222
Compound_179	CO[C@]12CC[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O	0.469	0.737	0.072	0.406	0.905	0.318	0.345	0.291	0.226	0.918	0.804
Compound_180	CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	0.156	0.517	0.189	0.407	0.075	0.122	0.067	0.086	0.409	0.551	0.164
Compound_181	CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O	0.706	0.769	0.015	0.49	0.825	0.662	0.984	0.704	0.511	0.721	0.515
Compound_182	OC(=O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F	0.547	0.636	0.764	0.399	0.441	0.23	0.815	0.841	0.413	0.094	0.221
Compound_183	OC[C@H]1O[C@H](C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.021	0.251	0.003	0.254	0.013	0.095	0.032	0.009	0.233	0.002	0.077
Compound_184	OC[C@H]1O[C@@H](NC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O	0.093	0.374	0.015	0.347	0.028	0.059	0.004	0.577	0.525	0.043	0.141
Compound_185	OC[C@H]1O[C@](NC(=O)OC)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.108	0.405	0.002	0.282	0.073	0.103	0.056	0.044	0.299	0.01	0.318
Compound_186	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)C	0.909	0.837	0.086	0.371	0.891	0.535	0.339	0.971	0.266	0.96	0.253
Compound_187	OC(=O)[C@H](Cc1cccs1)N	0.173	0.337	0.063	0.245	0.106	0.256	0.005	0.046	0.291	0.001	0.048
Compound_188	O=S(=O)(c1ccccc1)Nc1nnc(s1)S(=O)(=O)N	0.179	0.197	0.004	0.114	0.448	0.427	0.102	0.04	0.376	0.004	0.118
Compound_189	NCc1ccc2c(c1)N(C)CCN2C	0.261	0.531	0.461	0.43	0.101	0.046	0.001	0.05	0.693	0.006	0.141
Compound_190	O=C1N(CCc2n[nH]nn2)C(=O)c2c1cccc2	0.238	0.513	0.493	0.393	0.117	0.642	0.026	0.295	0.594	0.026	0.209
Compound_191	OCNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2Cl)O	0.125	0.699	0.113	0.118	0.552	0.66	0.005	0.172	0.145	0.096	0.18
Compound_192	COc1ccc(cc1)C(=O)Nc1ccccc1CC[C@@H]1CCCCN1C	0.662	0.546	0.111	0.333	0.264	0.966	0.149	0.041	0.481	0.073	0.047
Compound_193	C[C@H]1CCCC[C@]1(N1CCCCC1)c1cccs1	0.493	0.472	0.104	0.138	0.141	0.74	0.081	0.747	0.782	0.007	0.106
Compound_194	N#C[C@](c1ccccc1)(C(C)C)CCCN(CCc1ccccc1)C	0.046	0.483	0.012	0.056	0.399	0.352	0.11	0.039	0.496	0.003	0.418
Compound_195	O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@H]1n1c(Cl)nc2c1ncnc2N	0.773	0.715	0.212	0.517	0.125	0.316	0.004	0.214	0.471	0.421	0.566
Compound_196	ClCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.971	1.0	0.394	0.983	0.973	0.929	0.439	0.118	0.295	0.382	0.089
Compound_197	COc1ccc2c(c1)n(C)c(n2)COc1ccc(cc1)C[C@@H]1SC(=O)NC1=O	0.335	0.626	0.228	0.441	0.653	0.754	0.727	0.293	0.253	0.272	0.588
Compound_198	COc1cc(C(=O)Nc2ccc(cc2)CCN2CCc3c(C2)cc(c(c3)OC)OC)c(cc1OC)NC(=O)c1cnc2c(c1)cccc2	0.653	0.731	0.994	0.514	0.627	0.794	0.949	0.153	0.477	0.517	0.649
Compound_199	O=NN(C[C@@H](C(=O)O)N)O	0.026	0.121	0.156	0.22	0.072	0.033	0.002	0.369	0.092	0.011	0.419
Compound_200	CN(CCn1c(=O)c2cc(N)cc3c2c(c1=O)ccc3)C	0.302	0.666	0.03	0.156	0.258	0.841	0.909	0.324	0.496	0.002	0.193
Compound_201	CCNC(=O)N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F	0.059	0.449	0.091	0.146	0.116	0.278	0.098	0.006	0.537	0.038	0.053
Compound_202	O=C1C=C(C)[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.985	1.0	0.381	0.818	0.89	0.884	0.015	0.676	0.101	0.999	0.401
Compound_203	CCCC(=O)Nc1c(I)cc(c(c1I)C=C(C(=O)O)CC)I	0.285	0.627	0.226	0.34	0.474	0.155	0.141	0.226	0.294	0.044	0.154
Compound_204	NCCCNCCCCNC(=O)[C@@H](NC(=O)CCCCCCNC(=N)N)O	0.046	0.132	0.001	0.249	0.033	0.792	0.011	0.019	0.307	0.003	0.085
Compound_205	CC[C@H]([C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)C(C)C)O)C	0.785	0.633	0.057	0.242	0.427	0.652	0.224	0.38	0.164	0.46	0.215
Compound_206	CC[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Oc1ccccc1	0.117	0.312	0.001	0.14	0.166	0.063	0.013	0.021	0.101	0.117	0.113
Compound_207	CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)C	0.951	0.75	0.109	0.308	0.925	0.601	0.594	0.562	0.214	0.969	0.311
Compound_208	CCC(=O)N([C@]1(CCN(C[C@H]1C)CCc1ccccc1)C(=O)OC)c1ccccc1	0.677	0.676	0.044	0.157	0.328	0.53	0.089	0.125	0.351	0.207	0.155
Compound_209	BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O	0.708	0.035	0.06	0.548	0.173	0.155	0.122	0.719	0.058	0.542	0.393
Compound_210	OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)CC(=O)O)CC(=O)O	0.727	0.612	0.508	0.31	0.912	0.785	0.891	0.09	0.428	0.108	0.367
Compound_211	O=C([C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1	0.512	0.597	0.006	0.301	0.395	0.703	0.356	0.622	0.398	0.945	0.289
Compound_212	O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)C(=O)[C@@H](O)C)C	0.982	1.0	0.056	0.73	0.701	0.921	0.139	0.972	0.041	0.569	0.067
Compound_213	O=C1CC[C@H]2C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.983	1.0	0.081	0.808	0.938	0.904	0.01	0.997	0.051	0.989	0.179
Compound_214	CCCCC([C@@]1(O)CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)(F)F	0.712	0.608	0.082	0.459	0.905	0.512	0.93	0.817	0.096	0.675	0.143
Compound_215	OC(=O)c1cnn(c1)c1ccccc1	0.184	0.402	0.204	0.36	0.5	0.152	0.027	0.064	0.739	0.009	0.715
Compound_216	C[S@@+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N	0.568	0.586	0.046	0.41	0.215	0.283	0.01	0.735	0.384	0.18	0.585
Compound_217	O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O	0.797	0.609	0.185	0.479	0.109	0.586	0.006	0.039	0.488	0.102	0.429
Compound_218	O[C@H]1[C@H](O)O[C@@H]([C@H]1O)COP(=O)(O)O	0.537	0.301	0.003	0.33	0.076	0.316	0.025	0.007	0.332	0.289	0.108
Compound_219	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(NC2)nc([nH]c1=O)N	0.588	0.35	0.087	0.186	0.444	0.592	0.012	0.251	0.358	0.062	0.301
Compound_220	O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.314	0.18	0.009	0.351	0.041	0.288	0.005	0.72	0.083	0.422	0.01
Compound_221	O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.392	0.503	0.014	0.369	0.135	0.301	0.002	0.011	0.185	0.041	0.468
Compound_222	OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.304	0.53	0.008	0.419	0.157	0.316	0.054	0.069	0.53	0.766	0.1
Compound_223	Cc1cc(ccc1n1nc(c(c1O)/N=N/c1cc(ccc1C(=O)O)S(=O)(=O)O)C)S(=O)(=O)O	0.615	0.493	0.412	0.389	0.728	0.652	0.125	0.089	0.44	0.098	0.251
Compound_224	CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O	0.259	0.127	0.036	0.356	0.039	0.079	0.047	0.114	0.482	0.097	0.016
Compound_225	OC(=O)[C@H]1CCCO1	0.302	0.143	0.058	0.321	0.045	0.065	0.893	0.381	0.023	0.018	0.178
Compound_226	CO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.259	0.127	0.036	0.356	0.039	0.079	0.047	0.114	0.482	0.097	0.016
Compound_227	CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.259	0.127	0.036	0.356	0.039	0.079	0.047	0.114	0.482	0.097	0.016
Compound_228	OCCCCCNCCn1cnc2c1ncnc2N	0.127	0.504	0.182	0.342	0.127	0.449	0.001	0.364	0.148	0.087	0.348
Compound_229	OC(=O)CCc1ccc(cc1)S(=O)(=O)N	0.066	0.187	0.001	0.096	0.213	0.108	0.035	0.002	0.128	0.0	0.059
Compound_230	CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC	0.153	0.299	0.075	0.515	0.093	0.611	0.018	0.278	0.478	0.859	0.446
Compound_231	CC[N+](=C1C=CC(=C(c2cc(O)c(cc2S(=O)(=O)O)S(=O)(=O)O)c2ccc(cc2)N(CC)CC)C=C1)CC	0.704	0.594	0.736	0.663	0.685	0.661	0.459	0.995	0.426	0.856	0.392
Compound_232	NNC(=O)c1ccc(o1)c1ccccc1Cl	0.178	0.481	0.99	0.592	0.212	0.662	0.847	0.99	0.584	0.193	0.314
Compound_233	CCOC(=O)N=C(c1ccc(cc1)OCc1cccc(c1)COc1ccc(cc1)C(c1ccc(cc1)O)(C)C)N	0.576	0.602	0.535	0.726	0.975	0.983	0.622	0.747	0.23	0.107	0.368
Compound_234	O[C@@H]1[C@H](COc2c1ccc(c2)c1cc(ccc1C(=O)O)C(F)(F)F)Cc1ccccc1	0.155	0.588	0.067	0.43	0.935	0.792	0.967	0.905	0.394	0.478	0.684
Compound_235	CN([C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)C(=O)/C=C/c1ccoc1	0.709	0.768	0.19	0.391	0.48	0.543	0.335	0.519	0.313	0.145	0.5
Compound_236	O=C1CCCC(=C1)Nc1n[nH]nn1	0.221	0.49	0.709	0.554	0.106	0.455	0.011	0.066	0.457	0.029	0.564
Compound_237	N=C(N1CCOCC1)Nc1onc(c1)[C@H](c1ccc(c(c1)F)c1ccccc1)C	0.407	0.591	0.705	0.563	0.896	0.904	0.842	0.925	0.4	0.07	0.177
Compound_238	CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(c1)O	0.526	0.537	0.201	0.499	0.263	0.783	0.005	0.412	0.416	0.053	0.645
Compound_239	CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N	0.35	0.488	0.197	0.355	0.217	0.625	0.672	0.739	0.33	0.796	0.26
Compound_240	COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O	0.122	0.5	0.161	0.676	0.018	0.172	0.002	0.957	0.286	0.003	0.033
Compound_241	O[C@H]1C[C@H](O)C(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)C1	0.94	1.0	0.383	0.729	0.927	0.904	0.291	0.996	0.277	0.989	0.861
Compound_242	OC[C@H]1O[C@@H](Oc2ccc(cc2N(=O)=O)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)F	0.531	0.51	0.219	0.563	0.814	0.76	0.033	0.536	0.653	0.421	0.769
Compound_243	CC(=Cc1ccc(cc1)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.855	0.474	0.015	0.334	0.823	0.945	0.965	0.277	0.075	0.985	0.828
Compound_244	O=c1n(cnc2c1c1CCCCc1s2)Cc1nnn[nH]1	0.572	0.559	0.886	0.517	0.343	0.615	0.066	0.171	0.694	0.027	0.066
Compound_245	CCCCC[C@@H](/C=C/C1=C(CC=CCCCC(=O)O)C(=O)CC1)O	0.849	0.595	0.333	0.219	0.665	0.234	0.946	0.554	0.262	0.957	0.317
Compound_246	O[C@@H]1[C@H](O)O[C@@H]([C@H]1O)COP(=O)(O)O	0.537	0.301	0.003	0.33	0.076	0.316	0.025	0.007	0.332	0.289	0.108
Compound_247	O[C@@H]([C@@H]([C@@H](C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O	0.349	0.18	0.005	0.429	0.085	0.365	0.013	0.006	0.139	0.152	0.118
Compound_248	O[C@@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)COP(=O)(O)O	0.349	0.18	0.005	0.429	0.085	0.365	0.013	0.006	0.139	0.152	0.118
Compound_249	CC(=NNC(=N)N)/C=N/NC(=N)N	0.203	0.115	0.881	0.363	0.107	0.37	0.001	0.06	0.469	0.233	0.176
Compound_250	Cc1ccc(cc1)S(=O)(=O)/N=C/1\S/C(=C\c2ccc(o2)C)/C(=O)N1	0.231	0.471	0.737	0.508	0.197	0.523	0.471	0.819	0.398	0.195	0.11
Compound_251	CCNC(=O)c1[nH]nc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O	0.537	0.611	0.605	0.47	0.72	0.677	0.723	0.476	0.564	0.464	0.655
Compound_252	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1[nH]nc2c1nc[n+](c2N)C	0.555	0.651	0.059	0.48	0.311	0.653	0.022	0.223	0.427	0.03	0.885
Compound_253	COc1c(OC)cc(cc1OC)Nc1nccc(n1)Nc1ccc2c(c1)n[nH]c2C	0.756	0.619	0.961	0.486	0.786	0.68	0.992	0.833	0.72	0.423	0.907
Compound_254	CCCCCC=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O	0.767	0.082	0.304	0.135	0.6	0.17	0.433	0.706	0.135	0.949	0.085
Compound_255	Cc1cccc(c1C)[C@@H](c1cnc[nH]1)C	0.247	0.565	0.527	0.331	0.144	0.821	0.007	0.065	0.719	0.433	0.699
Compound_256	CCCCCC=CCC=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N	0.359	0.154	0.002	0.266	0.506	0.096	0.003	0.515	0.22	0.193	0.058
Compound_257	COc1ccc(cc1)c1c(C)[nH]nc1c1ccc(cc1O)O	0.606	0.729	0.686	0.719	0.892	0.742	0.981	0.599	0.64	0.035	0.913
Compound_258	N#CCCCSC(=N)N	0.203	0.132	0.059	0.508	0.268	0.266	0.083	0.678	0.409	0.332	0.567
Compound_259	OC(=O)C[C@H](CCCCCCCCCCCCc1ccc(cc1)I)C	0.686	0.128	0.071	0.294	0.399	0.197	0.963	0.049	0.125	0.616	0.159
Compound_260	COc1nc2ccc(cc2cc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)Br	0.305	0.674	0.517	0.233	0.692	0.653	0.736	0.15	0.396	0.168	0.209
Compound_261	CCCCC[C@@H](/C=C/C=CCCCCCCCC(=O)O)O	0.873	0.052	0.304	0.135	0.556	0.219	0.937	0.72	0.044	0.943	0.105
Compound_262	CCCCCC=CC=C[C@H](CCCCCCCC(=O)O)O	0.873	0.052	0.304	0.135	0.556	0.219	0.937	0.72	0.044	0.943	0.105
Compound_263	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC(=O)Nc1nc(N)[nH]c(=O)c1N	0.255	0.28	0.23	0.359	0.6	0.625	0.042	0.016	0.39	0.044	0.287
Compound_264	C[C@H](C(=O)O)N	0.018	0.062	0.016	0.121	0.028	0.001	0.0	0.001	0.069	0.006	0.167
Compound_265	OC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F	0.123	0.428	0.796	0.604	0.036	0.088	0.286	0.839	0.556	0.328	0.515
Compound_266	NOCC(=O)O	0.303	0.107	0.068	0.201	0.056	0.07	0.114	0.598	0.123	0.009	0.524
Compound_267	OC(=O)CCc1c2C=c3[nH]c(=Cc4[nH]c(C=c5[nH]c(=Cc(c1C)[nH]2)cc5C)cc4C)c(c3CCC(=O)O)C	0.605	0.612	0.183	0.24	0.742	0.655	0.728	0.13	0.254	0.035	0.465
Compound_268	COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O	0.918	0.774	0.958	0.771	0.942	0.93	0.997	0.935	0.746	0.685	0.861
Compound_269	Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)O)N	0.818	0.72	0.976	0.77	0.701	0.494	0.988	0.979	0.757	0.653	0.992
Compound_270	CSC[S@@](=O)C[C@@H](NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O)CO	0.174	0.529	0.015	0.406	0.483	0.481	0.01	0.096	0.426	0.085	0.43
Compound_271	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C	0.952	1.0	0.018	0.856	0.141	0.098	0.022	0.035	0.208	0.016	0.122
Compound_272	CCc1c(C)[nH]n(c1=O)c1nnn[nH]1	0.194	0.308	0.782	0.469	0.109	0.33	0.021	0.019	0.63	0.023	0.537
Compound_273	O[C@H]1C[C@H](O)C(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@](C(C)C)(O)C)C)C)C1	0.95	1.0	0.383	0.777	0.941	0.946	0.362	0.979	0.334	0.99	0.889
Compound_274	COc1cccc(c1O)/C=N/c1ccc(cc1)C	0.396	0.692	0.726	0.658	0.608	0.337	0.946	0.011	0.681	0.827	0.794
Compound_275	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12	0.984	1.0	0.142	0.794	0.951	0.846	0.013	0.992	0.24	0.999	0.087
Compound_276	CCC(/C=C/C[C@@H](C1=CC[C@@H]2[C@]1(C)CCCC2=CC=C1C[C@@H](O)C[C@@H](C1=C)F)C)(CC)O	0.903	0.97	0.272	0.73	0.947	0.783	0.51	0.881	0.496	1.0	0.889
Compound_277	N[C@H](C(=O)N)CS	0.037	0.118	0.002	0.184	0.058	0.081	0.001	0.001	0.541	0.05	0.43
Compound_278	C[C@@H](C(=O)O)N(C)C	0.033	0.056	0.004	0.1	0.06	0.001	0.004	0.228	0.043	0.029	0.335
Compound_279	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)CNCC(C)(C)C)N(C)C)O)O)C	0.424	0.699	0.0	0.182	0.682	0.779	0.597	0.132	0.277	0.014	0.084
Compound_280	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(c(s1)CC[C@@H]1CNc2c(C1)c(=O)[nH]c(n2)N)C	0.611	0.468	0.011	0.189	0.179	0.447	0.08	0.298	0.405	0.011	0.34
Compound_281	Ic1[nH]c2c(n1)c(=O)[nH]c(n2)N	0.118	0.47	0.024	0.438	0.327	0.699	0.005	0.026	0.441	0.051	0.432
Compound_282	N[C@H](C(=O)N)Cc1ccc(cc1)O	0.099	0.202	0.034	0.379	0.059	0.354	0.002	0.001	0.424	0.003	0.018
Compound_283	O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@H]1CCC2	0.339	0.343	0.159	0.252	0.103	0.726	0.0	0.236	0.246	0.365	0.212
Compound_284	CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@H](CC)C	0.087	0.496	0.109	0.355	0.331	0.115	0.021	0.201	0.358	0.04	0.28
Compound_285	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2	0.888	0.842	0.029	0.567	0.538	0.908	0.03	0.282	0.033	0.052	0.515
Compound_286	OC(=O)c1ccccc1/N=N/c1ccc(c2c1cccc2)O	0.845	0.813	0.829	0.551	0.984	0.941	0.999	0.739	0.64	0.944	0.87
Compound_287	O[C@H]([C@@H]([C@H]1OC1)O)[C@@H]1OC1	0.711	0.156	0.052	0.483	0.853	0.156	0.026	0.078	0.643	0.651	0.466
Compound_288	N=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1	0.176	0.413	0.034	0.441	0.207	0.622	0.518	0.936	0.394	0.011	0.108
Compound_289	Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@@]2(C)O)C	0.895	0.954	0.479	0.506	0.994	0.996	0.191	0.266	0.462	0.998	0.961
Compound_290	OC(=O)c1ccccc1/N=N/c1cc(C)c(c(c1)C)O	0.736	0.886	0.796	0.441	0.804	0.871	0.929	0.225	0.86	0.76	0.588
Compound_291	N[C@H](C(=O)O)C#C	0.075	0.143	0.017	0.117	0.054	0.085	0.0	0.015	0.158	0.004	0.509
Compound_292	OC(=O)CCC(=O)CF	0.483	0.03	0.038	0.428	0.079	0.018	0.745	0.968	0.397	0.11	0.373
Compound_293	OC1=C(C2CCC(CC2)C(C)(C)C)C(=O)c2c(C1=O)cccc2	0.437	0.705	0.261	0.506	0.243	0.949	0.957	0.918	0.443	0.067	0.949
Compound_294	O=C(c1cn(c2c1cccc2)C)[C@@H]1CCc2c(C1)[nH]cn2	0.399	0.553	0.752	0.417	0.093	0.728	0.557	0.358	0.383	0.088	0.188
Compound_295	OSC[C@@H](C(=O)O)N	0.006	0.074	0.032	0.165	0.134	0.095	0.001	0.011	0.053	0.001	0.395
Compound_296	OC[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)O	0.671	0.186	0.029	0.439	0.037	0.255	0.022	0.063	0.246	0.236	0.009
Compound_297	O=C[C@@H]1CCC(=O)N1	0.011	0.196	0.079	0.284	0.024	0.309	0.003	0.124	0.405	0.138	0.181
Compound_298	OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)CCc1nnn[nH]1	0.109	0.416	0.1	0.17	0.198	0.41	0.001	0.029	0.198	0.02	0.19
Compound_299	O=C1C[C@@H](C(=O)N1)N	0.035	0.281	0.012	0.282	0.032	0.017	0.0	0.006	0.386	0.013	0.493
Compound_300	SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.907	1.0	0.005	0.967	0.631	0.911	0.008	0.011	0.189	0.092	0.09
Compound_301	SC[C@@H](Cc1ccccc1)NC(=O)CC(=O)O	0.025	0.251	0.009	0.21	0.092	0.372	0.018	0.017	0.478	0.001	0.148
Compound_302	CCCCc1nc(nn1Cc1ccc(nc1)c1ccccc1c1n[nH]nn1)CCCC	0.481	0.707	0.809	0.655	0.553	0.659	0.936	0.569	0.443	0.165	0.194
Compound_303	CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N	0.588	0.693	0.92	0.561	0.189	0.369	0.003	0.946	0.454	0.017	0.636
Compound_304	CN(CCCC(=CCCC(=CCC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C)C)C	0.347	0.165	0.03	0.22	0.052	0.286	0.593	0.223	0.573	0.066	0.593
Compound_305	CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C	0.967	0.99	0.014	0.658	0.938	0.922	0.113	0.944	0.301	0.998	0.903
Compound_306	Cc1cnc2c(c1)c(C)c(c1c2[n+](C)cc(c1)C)C	0.289	0.734	0.996	0.665	0.116	0.77	0.817	0.884	0.89	0.848	0.877
Compound_307	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I	0.648	0.687	0.649	0.572	0.131	0.434	0.002	0.983	0.306	0.117	0.779
Compound_308	OC[C@H]([C@H]([C@@H]1O[C@](O)(C(=O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O)F)O)O	0.138	0.414	0.007	0.435	0.022	0.129	0.023	0.272	0.141	0.024	0.061
Compound_309	OC(=O)C=C([C@H](C(=O)O)O)C(=O)O	0.75	0.17	0.037	0.208	0.186	0.063	0.283	0.67	0.528	0.42	0.829
Compound_310	O=CCC=O	0.834	0.104	0.301	0.475	0.067	0.667	0.994	0.89	0.824	0.476	0.921
Compound_311	O=C(NCCCCCC(=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2	0.075	0.303	0.005	0.162	0.348	0.159	0.005	0.025	0.388	0.053	0.224
Compound_312	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1nc(N)nc2O	0.764	0.631	0.06	0.493	0.457	0.632	0.004	0.006	0.36	0.068	0.553
Compound_313	CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O	0.02	0.404	0.009	0.274	0.023	0.04	0.002	0.262	0.267	0.007	0.041
Compound_314	O=C(c1n[nH]cc1)Nc1ccccc1	0.545	0.457	0.927	0.765	0.533	0.629	0.028	0.903	0.683	0.369	0.755
Compound_315	CC(N(C(=O)C(=O)O)O)C	0.063	0.109	0.008	0.18	0.066	0.04	0.005	0.072	0.132	0.752	0.576
Compound_316	SCC[N+](C)(C)C	0.137	0.446	0.013	0.416	0.053	0.104	0.079	0.479	0.281	0.011	0.163
Compound_317	OCC([C@H](C(=O)NCCC(=O)O)O)(C)C	0.01	0.043	0.002	0.092	0.018	0.016	0.001	0.044	0.088	0.002	0.019
Compound_318	OCC1=C[C@H](N)[C@@H]([C@H]([C@@H]1O)O)O	0.137	0.46	0.038	0.459	0.036	0.057	0.005	0.66	0.203	0.004	0.265
Compound_319	SC[C@H](C(=O)O)CC(C)C	0.185	0.141	0.193	0.176	0.093	0.036	0.979	0.12	0.182	0.011	0.295
Compound_320	Nc1nc2c(c[nH]c2c(=O)[nH]1)Cc1cccnc1	0.337	0.669	0.12	0.365	0.294	0.663	0.001	0.14	0.422	0.035	0.615
Compound_321	CSc1ccc(c(c1)/N=C(/N(c1cccc(c1)SC)C)\N)Cl	0.234	0.583	0.538	0.587	0.61	0.721	0.947	0.04	0.442	0.991	0.421
Compound_322	CCC1(Cc2c(C1)cccc2)c1cnc[nH]1	0.214	0.608	0.551	0.42	0.224	0.82	0.007	0.28	0.736	0.19	0.917
Compound_323	CNC(=S)NCCSCc1[nH]cnc1C	0.159	0.391	0.112	0.25	0.28	0.79	0.0	0.022	0.39	0.125	0.183
Compound_324	Clc1cccc(c1)[C@@H](n1cncc1)c1ccc2c(c1)[nH]cn2	0.549	0.595	0.969	0.579	0.344	0.751	0.981	0.143	0.059	0.947	0.765
Compound_325	Nc1nc(OCc2ccccc2)c2c(n1)[nH]cn2	0.558	0.612	0.762	0.367	0.37	0.438	0.044	0.019	0.511	0.829	0.918
Compound_326	OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.03	0.352	0.009	0.267	0.054	0.029	0.002	0.029	0.382	0.022	0.05
Compound_327	OC[C@@H](Cn1cnc2c1nc(N)[nH]c2=O)CCOC(=O)[C@H](C(C)C)N	0.273	0.476	0.005	0.335	0.105	0.174	0.006	0.005	0.155	0.005	0.162
Compound_328	CCC(=O)N([C@H]1CCN(C[C@@H]1C)CCc1cccs1)c1ccccc1	0.782	0.554	0.031	0.163	0.254	0.779	0.013	0.935	0.353	0.284	0.077
Compound_329	CC[C@@H](c1ccc2c(c1)cc[nH]2)CNC(=O)c1ccc(cc1)S(=O)(=O)N	0.203	0.381	0.01	0.124	0.5	0.67	0.977	0.158	0.157	0.009	0.089
Compound_330	CC(=CCN1Cc2c(Cl)ccc3c2n(C[C@@H]1C)c(=S)[nH]3)C	0.451	0.59	0.197	0.329	0.35	0.791	0.963	0.138	0.873	0.976	0.427
Compound_331	CCOP(=O)(O)O	0.871	0.079	0.216	0.285	0.048	0.036	0.639	0.005	0.364	0.316	0.263
Compound_332	CCNC(=O)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N	0.495	0.563	0.066	0.313	0.072	0.304	0.009	0.615	0.382	0.008	0.758
Compound_333	O=C(Nc1ccccc1CC[C@@H]1CCCCN1C)/C=C/c1ccccc1	0.529	0.505	0.029	0.359	0.201	0.612	0.024	0.058	0.576	0.122	0.027
Compound_334	CCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C	0.575	0.611	0.821	0.595	0.865	0.606	0.539	0.844	0.756	0.991	0.906
Compound_335	CCNCCCCNCCCCNCCCCNCC	0.039	0.054	0.034	0.355	0.031	0.063	0.052	0.034	0.439	0.881	0.201
Compound_336	CCn1c2ccccc2c2c(c1=O)c(C)n[nH]2	0.378	0.738	0.872	0.479	0.659	0.635	0.046	0.233	0.676	0.012	0.291
Compound_337	c1[nH]nc(c1)c1nc2c([nH]1)cccc2	0.364	0.614	0.985	0.519	0.583	0.721	0.06	0.348	0.544	0.158	0.77
Compound_338	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=N)c2c(C1=O)cccc2OC	0.938	0.933	0.02	0.838	0.909	0.905	0.969	0.989	0.844	0.017	0.832
Compound_339	COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O	0.786	0.898	0.946	0.819	0.91	0.626	0.939	0.973	0.964	0.008	0.715
Compound_340	OCc1c2C(=O)C(=CC(=O)c2n(c1c1ccccc1)C)N1C[C@H]1C	0.576	0.714	0.534	0.363	0.838	0.687	0.014	0.198	0.176	0.074	0.826
Compound_341	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)C1)C	0.983	0.99	0.013	0.773	0.935	0.907	0.023	0.941	0.27	0.998	0.472
Compound_342	OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.95	1.0	0.191	0.993	0.806	0.912	0.033	0.008	0.082	0.018	0.06
Compound_343	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C	0.986	0.99	0.184	0.746	0.961	0.957	0.009	0.827	0.071	0.998	0.472
Compound_344	CC(c1c(O)cc(cc1O)/C=C/c1ccccc1)C	0.88	0.669	0.929	0.675	0.872	0.786	0.799	0.955	0.919	0.945	0.745
Compound_345	ON1C(C)(C)CC(CC1(C)C)N1C(=O)CCC1=O	0.46	0.556	0.036	0.393	0.038	0.281	0.007	0.059	0.363	0.137	0.747
Compound_346	O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)/C=C/c1ccc(cc1)C(=O)O	0.831	0.596	0.306	0.561	0.798	0.96	0.772	0.906	0.195	0.855	0.68
Compound_347	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)[C@H]([C@@H]2O)O)C	0.948	0.781	0.012	0.404	0.968	0.739	0.048	0.201	0.071	0.955	0.768
Compound_348	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N+]([C@H](C2)[C@@H]4C=C[C@@H]1O)(C)C	0.618	0.637	0.028	0.64	0.171	0.178	0.003	0.684	0.043	0.346	0.217
Compound_349	COc1cc(C)c(cc1C[C@H](N)C)OC	0.174	0.083	0.627	0.56	0.024	0.098	0.002	0.077	0.579	0.08	0.13
Compound_350	COCC1(CCN(CC1)CCc1ccccc1)N(c1ccccc1)C(=O)CC	0.71	0.66	0.092	0.154	0.177	0.914	0.004	0.139	0.286	0.026	0.259
Compound_351	C=CC[C@H]1CN(CCc2ccccc2)CC[C@H]1N(c1ccccc1)C(=O)CC	0.472	0.607	0.06	0.231	0.132	0.944	0.008	0.333	0.127	0.792	0.195
Compound_352	CCC(=O)N([C@@H]1C[C@H](C)N(C[C@@H]1C)CCc1ccccc1)c1ccccc1	0.45	0.558	0.066	0.136	0.132	0.944	0.008	0.025	0.181	0.749	0.057
Compound_353	Cc1cccn2c1ncc(c2=O)c1n[nH]nn1	0.273	0.723	0.42	0.491	0.043	0.549	0.0	0.153	0.511	0.003	0.244
Compound_354	OCCCc1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1	0.601	0.639	0.043	0.234	0.743	0.649	0.024	0.204	0.061	0.075	0.844
Compound_355	O[C@H]([C@H](C(=O)O)O)[C@@H]([C@@H](C(=O)O)O)O	0.141	0.112	0.011	0.14	0.094	0.13	0.007	0.545	0.058	0.028	0.5
Compound_356	OC(=O)[C@@H]1CCCC[C@@H]1c1[nH][nH]c(=S)n1	0.105	0.426	0.355	0.157	0.081	0.17	0.302	0.086	0.299	0.149	0.377
Compound_357	OP(=O)(CN1CCN(CCN(CCN(CC1)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)O	0.122	0.23	0.003	0.073	0.25	0.197	0.005	0.046	0.452	0.115	0.534
Compound_358	ONC(=O)CP(=O)(O)O	0.252	0.118	0.187	0.249	0.357	0.222	0.012	0.014	0.305	0.008	0.335
Compound_359	NC(=N)NCCCO	0.008	0.123	0.057	0.38	0.01	0.429	0.0	0.171	0.071	0.001	0.073
Compound_360	OCCC(CCO)(CCO)N	0.047	0.111	0.045	0.332	0.012	0.043	0.087	0.006	0.121	0.001	0.185
Compound_361	OCC[C@H]([C@@H]([C@@H](/C=C/P(=O)(O)O)O)O)O	0.482	0.243	0.013	0.426	0.692	0.313	0.114	0.023	0.097	0.105	0.085
Compound_362	OCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	0.534	0.194	0.01	0.333	0.08	0.105	0.038	0.006	0.086	0.428	0.099
Compound_363	OCCOCCOCCOCCOCCOCCOCCS	0.522	0.059	0.086	0.469	0.233	0.4	0.132	0.138	0.477	0.723	0.732
Compound_364	O=CN(CCP(=O)(O)O)O	0.194	0.061	0.006	0.288	0.456	0.479	0.013	0.012	0.38	0.006	0.465
Compound_365	OC(=O)[C@H](CSCCS(=O)(=O)N)N	0.018	0.039	0.0	0.179	0.188	0.032	0.0	0.001	0.258	0.002	0.304
Compound_366	ON[C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O	0.074	0.169	0.005	0.282	0.108	0.147	0.001	0.005	0.232	0.049	0.288
Compound_367	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)O)O	0.617	0.476	0.002	0.229	0.097	0.505	0.016	0.815	0.161	0.205	0.293
Compound_368	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)OS(=O)(=O)O)O	0.467	0.451	0.005	0.24	0.097	0.505	0.016	0.816	0.161	0.156	0.29
Compound_369	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1F)O)O)O)O	0.555	0.366	0.014	0.581	0.177	0.42	0.054	0.927	0.358	0.732	0.123
Compound_370	O[C@@H]1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)CP(=O)(O)O	0.484	0.361	0.006	0.331	0.476	0.399	0.03	0.029	0.289	0.596	0.145
Compound_371	OC[C@H]1O[C@@H](F)[C@H]([C@H]([C@@H]1O)O)F	0.813	0.209	0.066	0.575	0.118	0.204	0.032	0.877	0.23	0.158	0.056
Compound_372	OC[C@H]1S[C@H](N)[C@H]([C@H]([C@@H]1O)O)O	0.051	0.461	0.014	0.409	0.085	0.046	0.001	0.101	0.225	0.027	0.126
Compound_373	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)N	0.08	0.472	0.0	0.278	0.035	0.202	0.001	0.006	0.146	0.024	0.133
Compound_374	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1S)O)O	0.446	0.312	0.023	0.476	0.1	0.499	0.022	0.526	0.552	0.149	0.038
Compound_375	OC[C@H]1O[C@@H](S)[C@@H]([C@H]([C@@H]1S)O)O	0.631	0.328	0.023	0.476	0.164	0.301	0.021	0.526	0.552	0.082	0.087
Compound_376	OC[C@H]1O[C@@](O)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.034	0.287	0.002	0.252	0.023	0.157	0.031	0.009	0.175	0.002	0.051
Compound_377	OC[C@H]1O[C@H](S)[C@@H]([C@H]([C@@H]1S)O)O	0.631	0.328	0.023	0.476	0.164	0.301	0.021	0.526	0.552	0.082	0.087
Compound_378	OC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)N)O)O	0.143	0.125	0.0	0.187	0.099	0.059	0.0	0.001	0.199	0.001	0.09
Compound_379	ONC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O	0.056	0.138	0.03	0.27	0.096	0.174	0.02	0.007	0.179	0.016	0.306
Compound_380	ONC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O	0.035	0.138	0.03	0.3	0.071	0.194	0.031	0.007	0.183	0.016	0.306
Compound_381	F[C@@H](C[C@@H](C(=O)O)N)CC/N=C(\N)/C	0.014	0.132	0.076	0.329	0.043	0.005	-0.0	0.463	0.024	0.004	0.049
Compound_382	O[C@@H]1OC(=C[C@@H]([C@H]1O)O)C(=O)O	0.677	0.258	0.027	0.252	0.135	0.565	0.229	0.78	0.485	0.628	0.029
Compound_383	O[C@@H]1OC(=C[C@@H]([C@H]1OS(=O)(=O)O)O)C(=O)O	0.764	0.481	0.035	0.29	0.226	0.6	0.263	0.921	0.174	0.632	0.22
Compound_384	O[C@@H]1OC(=C[C@@H]([C@@H]1O)O)C(=O)O	0.677	0.258	0.027	0.252	0.135	0.565	0.229	0.78	0.485	0.628	0.029
Compound_385	O=C1NC=C([C@@H](N1)O)F	0.17	0.322	0.061	0.415	0.258	0.049	0.001	0.503	0.566	0.125	0.63
Compound_386	O[C@@H]1NC(=O)NC=C1	0.075	0.155	0.146	0.417	0.328	0.113	0.001	0.855	0.617	0.048	0.357
Compound_387	O[C@H]1C=CC=C([C@@H]1N)C(=O)O	0.155	0.55	0.028	0.196	0.129	0.141	0.029	0.798	0.367	0.076	0.494
Compound_388	CCCSCc1cc(N)cc2c1nc(N)[nH]c2=O	0.487	0.501	0.408	0.507	0.274	0.085	0.668	0.081	0.417	0.022	0.365
Compound_389	CCN(Cc1cnc(nc1N)C)C	0.112	0.425	0.053	0.091	0.054	0.117	0.0	0.044	0.663	0.244	0.029
Compound_390	N[C@H]1CCCCCCCCCCNC1=O	0.162	0.26	0.014	0.263	0.012	0.052	0.002	0.005	0.481	0.007	0.449
Compound_391	CCCc1oc(c(c1C)C(=O)O)CCC(=O)O	0.254	0.409	0.135	0.212	0.04	0.108	0.866	0.022	0.477	0.354	0.288
Compound_392	CCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C	0.846	0.655	0.688	0.603	0.672	0.595	0.577	0.971	0.93	0.985	0.845
Compound_393	CC[C@@H]([C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.193	0.522	0.019	0.138	0.086	0.224	0.002	0.022	0.367	0.412	0.236
Compound_394	O[C@@H]1C(=O)NCC[C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O	0.012	0.554	0.014	0.287	0.033	0.159	0.004	0.127	0.197	0.305	0.035
Compound_395	CN(CCSCc1cc(N)cc2c1[nH]c(N)nc2=O)C	0.136	0.507	0.214	0.259	0.231	0.068	0.02	0.016	0.217	0.003	0.305
Compound_396	OC(=O)C[C@@H]1CC[C@H](N1)C(=O)O	0.007	0.18	0.013	0.113	0.023	0.005	0.005	0.034	0.088	0.078	0.162
Compound_397	ONC(=O)c1ccc(cc1)N(S(=O)(=O)c1ccc(s1)c1ccccn1)C	0.59	0.507	0.971	0.459	0.553	0.714	0.854	0.183	0.394	0.029	0.361
Compound_398	N[C@H](C(=O)O)C[C@H]1CO1	0.005	0.177	0.02	0.18	0.207	0.057	0.02	0.009	0.14	0.002	0.132
Compound_399	O[C@H]1CO[C@@H](C[C@@H]1O)C(=O)O	0.36	0.222	0.024	0.306	0.026	0.11	0.005	0.599	0.018	0.174	0.007
Compound_400	O[C@@H]1C=CN(C(=O)N1)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)O	0.449	0.372	0.001	0.383	0.441	0.257	0.006	0.61	0.437	0.147	0.415
Compound_401	O[C@H]1C[C@H](O[C@H]([C@@H]1O)O)C(=O)O	0.334	0.171	0.017	0.288	0.021	0.284	0.005	0.739	0.01	0.144	-0.004
Compound_402	O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(=O)O)C(=O)O	0.807	0.606	0.023	0.297	0.274	0.47	0.489	0.91	0.297	0.099	0.548
Compound_403	O[C@H]1O[C@@H]2CO[C@H]([C@H]1OS(=O)(=O)O)[C@H]2O	0.754	0.453	0.006	0.304	0.098	0.533	0.019	0.667	0.2	0.09	0.372
Compound_404	OC[C@@H]1C[C@H](O)[C@H]([C@H](O1)O)O	0.554	0.165	0.018	0.46	0.035	0.338	0.016	0.319	0.146	0.137	-0.001
Compound_405	OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)O	0.461	0.394	0.008	0.439	0.139	0.457	0.054	0.039	0.299	0.568	0.032
Compound_406	O[C@@H]1C[C@@](O)(C=C([C@H]1O)F)C(=O)O	0.685	0.398	0.054	0.418	0.17	0.076	0.037	0.93	0.11	0.622	0.037
Compound_407	O[C@@H]1C=C[C@@](C[C@H]1O)(O)C(=O)O	0.573	0.22	0.037	0.208	0.187	0.106	0.052	0.783	0.107	0.428	0.009
Compound_408	OC[C@H]1ONC[C@H]([C@@H]1O)O	0.042	0.345	0.043	0.415	0.016	0.06	0.001	0.333	0.064	0.047	0.13
Compound_409	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O	0.35	0.244	0.029	0.481	0.123	0.37	0.061	0.073	0.212	0.596	0.017
Compound_410	OC[C@H]([C@H]1O[C@](O)(C[C@H]([C@H]1O)O)C(=O)O)O	0.609	0.193	0.016	0.212	0.073	0.351	0.022	0.042	0.033	0.213	0.004
Compound_411	OC(=O)CCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2	0.06	0.323	0.02	0.179	0.257	0.094	0.007	0.093	0.253	0.032	0.213
Compound_412	OC(=O)CCCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2	0.062	0.323	0.023	0.192	0.299	0.096	0.003	0.064	0.177	0.032	0.213
Compound_413	C#CCCCn1c(Cc2cc(OC)c(c(c2Cl)OC)OC)nc2c1ncnc2N	0.484	0.632	0.566	0.52	0.536	0.684	0.127	0.692	0.717	0.108	0.446
Compound_414	SC[C@@H](C(=O)N[C@@H](C(=O)O)C(=C)C)NC(=O)CCC[C@@H](C(=O)O)N	0.058	0.171	0.003	0.285	0.125	0.046	0.001	0.091	0.339	0.041	0.452
Compound_415	O=C(NCCOC(=O)C)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O	0.097	0.183	0.001	0.318	0.027	0.061	0.001	0.214	0.384	0.018	0.08
Compound_416	CC(COc1cccc(c1O)c1[nH]c2c(n1)cc(c(c2)Cl)C(=N)N)C	0.645	0.545	0.935	0.597	0.72	0.677	0.552	0.942	0.355	0.316	0.491
Compound_417	CC(COc1cccc(c1O)c1[nH]c2c(n1)cc(c(c2)F)C(=N)N)C	0.561	0.549	0.935	0.597	0.726	0.679	0.428	0.942	0.394	0.289	0.447
Compound_418	CC([C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N)C	0.42	0.508	0.057	0.174	0.246	0.714	0.673	0.139	0.199	0.029	0.288
Compound_419	OC[C@H]1O[C@H](OC[C@@H](C(=O)O)N)[C@@H]([C@H]([C@H]1O)O)NC(=O)C	0.03	0.461	0.0	0.204	0.059	0.044	0.001	0.051	0.155	0.021	0.038
Compound_420	NC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O	0.278	0.41	0.01	0.304	0.06	0.184	0.007	0.039	0.342	0.01	0.016
Compound_421	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)O)O	0.275	0.371	0.006	0.185	0.037	0.14	0.005	0.018	0.191	0.037	0.06
Compound_422	OC[C@H]([C@H]([C@@H]1O[C@H](C[C@@H]([C@H]1NC(=O)C)O)P(=O)(O)O)O)O	0.166	0.381	0.001	0.24	0.328	0.366	0.003	0.006	0.224	0.007	0.063
Compound_423	C=CC[C@@]1(C[C@H](O)[C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O	0.236	0.41	0.005	0.353	0.036	0.092	0.048	0.083	0.145	0.073	0.106
Compound_424	OC[C@H]1O[C@](NC(=O)C)(C(=O)N)[C@@H]([C@H]([C@@H]1O)O)O	0.072	0.331	0.001	0.257	0.05	0.086	0.047	0.017	0.213	0.001	0.18
Compound_425	CO[C@H]([C@@H]([C@H]([C@@H](/C=C/C(C)(C)C)O)O)O)C(=O)N[C@H]1CC[C@H](CNC1=O)O	0.373	0.487	0.032	0.414	0.332	0.299	0.002	0.958	0.362	0.021	0.277
Compound_426	COCCOCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.342	0.283	0.618	0.702	0.701	0.95	0.991	0.918	0.723	0.766	0.47
Compound_427	COCCN(c1c(=O)[nH]c(c(c1Cc1cccc(c1)C)CC)C)C	0.53	0.582	0.309	0.471	0.365	0.314	0.104	0.195	0.487	0.058	0.304
Compound_428	CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S	0.254	0.283	0.036	0.356	0.108	0.228	0.063	0.114	0.566	0.144	0.055
Compound_429	CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)S	0.254	0.283	0.036	0.356	0.108	0.228	0.063	0.114	0.566	0.144	0.055
Compound_430	CON[C@H]1C[C@@H](N(C1)S(=O)(=O)c1ccc(cc1)OC)C(=O)NO	0.333	0.398	0.298	0.412	0.069	0.43	0.005	0.004	0.35	0.012	0.393
Compound_431	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2NC	0.551	0.701	0.762	0.376	0.315	0.647	0.02	0.328	0.405	0.031	0.787
Compound_432	Cc1cc(OCCNc2ccncc2)cc(c1)NS(=O)(=O)c1ccccc1	0.132	0.388	0.548	0.361	0.469	0.577	0.229	0.138	0.388	0.001	0.175
Compound_433	SCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(cc1)C	0.187	0.282	0.037	0.23	0.219	0.279	0.017	0.005	0.437	0.001	0.093
Compound_434	ONC(=O)[C@H]([C@@H]([C@H](C(=O)O)O)O)O	0.015	0.197	0.054	0.18	0.03	0.205	0.035	0.114	0.226	0.697	0.163
Compound_435	SCCNC(=O)c1cc2c([nH]1)ccc(c2)F	0.642	0.43	0.96	0.258	0.563	0.677	0.062	0.249	0.793	0.014	0.466
Compound_436	COc1ccc2c(c1)ncn2[C@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O	0.379	0.584	0.201	0.52	0.37	0.519	0.017	0.019	0.331	0.178	0.44
Compound_437	SCCON[C@H](c1c[nH]c2c1cccc2)C(=O)O	0.201	0.573	0.694	0.358	0.432	0.653	0.317	0.379	0.466	0.005	0.616
Compound_438	SCCC(=O)N1CCc2c(C1)[nH]c1c2cccc1	0.263	0.583	0.815	0.489	0.415	0.698	0.008	0.107	0.589	0.028	0.305
Compound_439	C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCOc1ccc2c(c1)cccc2)O	0.278	0.54	0.559	0.458	0.35	0.475	0.055	0.284	0.422	0.009	0.643
Compound_440	C[C@H]1CCCC[C@@H]1Oc1cccc(c1O)c1[nH]c2c(n1)cc(c(c2)F)C(=N)N	0.695	0.656	0.345	0.588	0.768	0.679	0.368	0.862	0.389	0.624	0.56
Compound_441	COc1ccc(cc1C=Cc1cnc2c(c1C)c(N)nc(n2)N)OC	0.461	0.551	0.913	0.628	0.437	0.499	0.231	0.648	0.721	0.689	0.928
Compound_442	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1ccc(c2)C)COP(=O)(O)O	0.311	0.564	0.247	0.52	0.123	0.349	0.03	0.004	0.294	0.204	0.381
Compound_443	Fc1ccc(cc1)C1=CCN(CC1)CCCc1nc2c(C)cccc2c(=O)[nH]1	0.474	0.586	0.077	0.296	0.273	0.691	0.75	0.616	0.529	0.017	0.062
Compound_444	Nc1cc(F)c(cc1C(=O)Nc1nccs1)Sc1nccn1C	0.616	0.573	0.788	0.639	0.419	0.7	0.123	0.607	0.686	0.244	0.465
Compound_445	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O	0.958	0.98	0.013	0.481	0.913	0.87	0.088	0.469	0.35	0.987	0.61
Compound_446	CC[C@H]([C@@H](c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.157	0.257	0.007	0.36	0.883	0.963	0.025	0.093	0.145	0.005	0.031
Compound_447	CC[C@H](CCC(=O)O)N	0.017	0.038	0.174	0.091	0.014	0.005	0.0	0.003	0.051	0.002	0.06
Compound_448	CSCC[C@@H](C(c1ccccn1)(O)O)N	0.038	0.249	0.059	0.463	0.121	0.255	0.001	0.465	0.285	0.002	0.034
Compound_449	OC(=O)CCCCCC(=O)[C@@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C	0.339	0.565	0.015	0.126	0.119	0.273	0.001	0.03	0.354	0.028	0.155
Compound_450	Nc1nc(ncc1C[n+]1csc(c1C)CCOP(=O)(O)O)C(F)(F)F	0.239	0.589	0.028	0.356	0.111	0.434	0.058	0.112	0.444	0.073	0.143
Compound_451	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cc(C)c(c2)C)COP(=O)(O)O	0.365	0.614	0.154	0.511	0.104	0.334	0.036	0.004	0.315	0.145	0.399
Compound_452	OC[C@H](CNc1cccc(c1)C1=C(C(=O)NC1=O)c1cn(c2c1cc(F)cc2)C)O	0.562	0.63	0.411	0.391	0.278	0.395	0.31	0.023	0.376	0.392	0.642
Compound_453	N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Oc1c(Cl)cccc1Cl	0.903	0.498	0.948	0.635	0.799	0.77	0.818	0.823	0.673	0.577	0.893
Compound_454	NC(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2	0.745	0.612	0.879	0.35	0.489	0.535	0.394	0.016	0.457	0.953	0.832
Compound_455	OC[C@H]1O[C@H](Oc2ccc(cc2)N)[C@@H]([C@H]([C@H]1O)O)O	0.264	0.672	0.402	0.456	0.462	0.665	0.223	0.73	0.62	0.03	0.391
Compound_456	O=C1NC(=O)[C@H](S1)Cc1ccc2c(c1)CC[C@@H](O2)Cc1ccccc1	0.518	0.516	0.604	0.406	0.46	0.939	0.944	0.711	0.264	0.68	0.209
Compound_457	NC(=N)c1ccc2c(c1)c(ccc2)Nc1ncccn1	0.784	0.803	0.983	0.587	0.357	0.736	0.592	0.942	0.645	0.534	0.297
Compound_458	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)OCCN1CCCCC1)c1ccccc1	0.446	0.661	0.527	0.496	0.902	0.894	0.029	0.464	0.306	0.687	0.71
Compound_459	N#C/C(=C/Nc1ccc(cc1)Nc1ccccc1)/c1n[nH]nn1	0.606	0.679	0.824	0.472	0.609	0.687	0.176	0.863	0.858	0.165	0.728
Compound_460	OC(=O)CCCn1c2ccccc2c2c1cccc2	0.495	0.419	0.779	0.34	0.812	0.719	0.996	0.449	0.205	0.004	0.085
Compound_461	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cccc2)COP(=O)(O)O	0.356	0.584	0.187	0.521	0.146	0.304	0.039	0.008	0.272	0.283	0.424
Compound_462	Nc1cc(CSc2ncc[nH]2)c2c(c1)c(=O)[nH]c(n2)N	0.238	0.64	0.196	0.502	0.254	0.77	0.006	0.307	0.575	0.017	0.905
Compound_463	NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2c(c1)ccc(c2)C(=N)N	0.806	0.641	0.992	0.661	0.425	0.798	0.669	0.938	0.585	0.026	0.306
Compound_464	FC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.717	0.645	0.195	0.559	0.124	0.14	0.004	0.98	0.465	0.023	0.855
Compound_465	O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCCN1	0.161	0.348	0.036	0.224	0.169	0.446	0.005	0.037	0.425	0.002	0.114
Compound_466	Nc1nc(OC[C@H]2CCC(=O)N2)c2c(n1)[nH]cn2	0.406	0.527	0.509	0.335	0.221	0.383	0.008	0.069	0.334	0.727	0.724
Compound_467	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cncc1N	0.404	0.345	0.095	0.551	0.208	0.185	0.005	0.691	0.136	0.026	0.874
Compound_468	CC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1O)CCC1=CC(=O)CC[C@H]31	0.983	1.0	0.135	0.819	0.938	0.904	0.01	0.992	0.09	0.997	0.637
Compound_469	CN(CCCNC(=O)c1cccc2c1nc1ccccc1c2N)C	0.304	0.517	0.01	0.227	0.599	0.65	0.159	0.44	0.476	0.003	0.221
Compound_470	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)C(=NCC2)C(C)C	0.785	0.672	0.885	0.557	0.687	0.951	0.995	0.912	0.674	0.002	0.104
Compound_471	COC(=O)[C@@H]1C[C@@H](O[C@H]1[C@@H](NC(=O)C)CC(C)C)C(=O)O	0.149	0.397	0.054	0.223	0.04	0.102	0.097	0.109	0.36	0.078	0.122
Compound_472	CC(c1cc(ccc1O)Sc1ccc(c(c1)C(C)C)O)C	0.639	0.409	0.807	0.724	0.641	0.878	0.319	0.41	0.447	0.995	0.894
Compound_473	O=C1CCC(N1C)(C)C	0.222	0.373	0.372	0.476	0.001	0.048	0.043	0.068	0.485	0.009	0.34
Compound_474	O[C@@H](c1ccc2c(c1)ccc(c2)C(=O)O)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.757	0.593	0.21	0.477	0.919	0.945	0.796	0.676	0.665	0.8	0.562
Compound_475	O=C1CCCCCCCCCCCOC(=O)[C@H]2N(C(=O)C(=O)C(CO1)(C)C)CCCC2	0.436	0.567	0.109	0.73	0.12	0.354	0.232	0.543	0.448	0.354	0.162
Compound_476	O[C@@H]1C[C@@]2(C([C@H]1CC2=O)(C)C)C	0.791	0.663	0.011	0.503	0.528	0.263	0.042	0.472	0.091	0.984	0.402
Compound_477	CC1=CC[C@@H](CC1)N(C)C	0.584	0.282	0.221	0.264	0.058	0.379	0.003	0.804	0.511	0.138	0.461
Compound_478	CCCCC(=O)OC[C@H](COP(=O)(O)O)OC=O	0.827	0.146	0.05	0.583	0.134	0.157	0.77	0.025	0.33	0.849	0.244
Compound_479	CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)N)O	0.034	0.406	0.005	0.394	0.033	0.066	0.001	0.059	0.45	0.101	0.123
Compound_480	CCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O	0.236	0.175	0.017	0.517	0.072	0.122	0.151	0.126	0.708	0.745	0.072
Compound_481	CCCCCC[P@@](=O)(OCC)O	0.721	0.099	0.388	0.408	0.557	0.458	0.983	0.024	0.61	0.835	0.373
Compound_482	CCCCCC[P@](=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O	0.672	0.433	0.053	0.369	0.636	0.473	0.876	0.024	0.552	0.856	0.354
Compound_483	CCCCCO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O	0.22	0.16	0.017	0.517	0.072	0.122	0.151	0.126	0.585	0.617	0.043
Compound_484	N#Cc1c[nH]c2c1c(=O)[nH]c(n2)N	0.433	0.473	0.507	0.499	0.228	0.651	0.003	0.363	0.738	0.009	0.707
Compound_485	OC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1[nH]cnc2=O	0.299	0.473	0.025	0.197	0.218	0.608	0.003	0.057	0.045	0.013	0.128
Compound_486	Nc1nc(=O)c2c([nH]1)ncc(n2)COP(=O)(O)O	0.317	0.505	0.06	0.266	0.195	0.212	0.001	0.02	0.424	0.003	0.286
Compound_487	Clc1ccc(cc1)c1n[nH]c(c1)C1CCNCC1	0.166	0.437	0.243	0.503	0.71	0.693	0.001	0.071	0.417	0.001	0.082
Compound_488	Clc1ccc(cc1)c1[nH]cnc1	0.392	0.582	0.854	0.517	0.276	0.809	0.007	0.339	0.807	0.104	0.457
Compound_489	O=C(Nc1cccc2c1[C@@H]1CCCN1C2=O)Nc1n[nH]c(c1)[C@@H]1CCCN1	0.59	0.545	0.031	0.314	0.641	0.655	0.361	0.016	0.498	0.012	0.373
Compound_490	OC[C@H](n1cnc(c1)C(=O)N)CCc1ccccc1	0.216	0.377	0.247	0.469	0.087	0.361	0.004	0.129	0.127	0.001	0.217
Compound_491	Nc1nc(N)c2c(n1)cccc2Sc1ccccc1	0.362	0.658	0.958	0.596	0.776	0.752	0.203	0.854	0.775	0.884	0.833
Compound_492	NCCc1cc(c2nc3c([nH]2)cc(cc3)C(=N)N)c(c(c1)c1ccccc1)O	0.51	0.571	0.595	0.553	0.79	0.757	0.849	0.536	0.32	0.019	0.344
Compound_493	Oc1c(cccc1c1ccccc1)c1[nH]c2c(n1)cc(c(c2)Cl)C(=N)N	0.7	0.728	0.909	0.645	0.778	0.721	0.847	0.766	0.45	0.558	0.82
Compound_494	OC[C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2	0.265	0.555	0.745	0.499	0.197	0.506	0.122	0.211	0.389	0.008	0.386
Compound_495	OCCSS[C@H](CCSCN)CCCCC(=O)O	0.237	0.159	0.013	0.199	0.262	0.056	0.043	0.058	0.107	0.03	0.281
Compound_496	C/C=C/C(=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_497	O=CCN1C(=N[C@H](C1=O)CC1C=CC(=O)C=C1)CN	0.274	0.318	0.077	0.537	0.043	0.705	0.002	0.029	0.532	0.001	0.222
Compound_498	N[C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1	0.076	0.192	0.007	0.412	0.02	0.043	0.007	0.468	0.342	0.005	0.003
Compound_499	C[C@H](NC=O)CCCCC	0.123	0.006	0.096	0.296	0.018	0.374	0.003	0.426	0.551	0.622	0.113
Compound_500	CO/C=C/[C@@H](C(=O)O)N	0.086	0.087	0.022	0.208	0.127	0.006	0.011	0.015	0.156	0.17	0.356
Compound_501	CCSC(=Nc1ccccc1)N	0.524	0.249	0.821	0.5	0.188	0.241	0.731	0.065	0.356	0.659	0.305
Compound_502	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)C(=O)O)C	0.956	0.743	0.587	0.448	0.897	0.863	0.844	0.906	0.912	0.582	0.203
Compound_503	ONC(=O)C[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1	0.047	0.368	0.129	0.199	0.045	0.054	0.003	0.028	0.377	0.348	0.263
Compound_504	O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1ccccc1N(=O)=O	0.371	0.579	0.029	0.473	0.647	0.57	0.045	0.329	0.485	0.922	0.848
Compound_505	C[C@H](CCOCC[C@H](O)C)O	0.763	0.169	0.025	0.485	0.073	0.065	0.686	0.076	0.163	0.82	0.366
Compound_506	C[C@H](Cc1ccccc1)N	0.094	0.116	0.373	0.39	0.006	0.123	0.01	0.01	0.694	0.407	0.022
Compound_507	Oc1ccccc1c1nc2c([nH]1)ccc(c2)C(=N)N	0.505	0.737	0.992	0.675	0.698	0.752	0.257	0.906	0.453	0.334	0.769
Compound_508	CCC/C(=C/c1ccc(o1)c1cccc(c1)C(=O)O)/N(=O)=O	0.286	0.533	0.85	0.501	0.067	0.545	0.98	0.946	0.684	0.804	0.763
Compound_509	CO[C@@H]1O[C@@H]2CO[C@@](O[C@@H]2[C@@H]([C@H]1O)O)(C)C(=O)O	0.429	0.574	0.011	0.193	0.056	0.223	0.103	0.07	0.348	0.148	0.636
Compound_510	OC[C@H]1O[C@](C)(OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.484	0.387	0.003	0.325	0.085	0.155	0.073	0.012	0.329	0.321	0.064
Compound_511	O=C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.979	0.816	0.066	0.522	0.791	0.793	0.025	0.414	0.097	0.99	0.902
Compound_512	CC(=CCOc1cc(ccc1Cl)NC(=S)c1ccoc1C)C	0.492	0.739	0.577	0.554	0.537	0.665	0.975	0.976	0.732	0.996	0.957
Compound_513	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2C	0.675	0.603	0.218	0.449	0.098	0.215	0.007	0.354	0.303	0.016	0.516
Compound_514	N[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O	0.371	0.381	0.011	0.253	0.089	0.091	0.035	0.0	0.182	0.009	0.385
Compound_515	OC(=O)[C@H]([C@@H](C(=O)N)O)N	0.009	0.143	0.0	0.089	0.037	0.023	0.001	0.003	0.226	0.013	0.153
Compound_516	O=C(Nc1cc2cccnc2c2c1cccn2)CSC[C@@H](C(=O)O)N	0.358	0.5	0.402	0.372	0.585	0.627	0.927	0.444	0.317	0.184	0.801
Compound_517	OC(=O)[C@H](C[C@@H]1C=C(NNc2ccccn2)C(=CC1=O)O)N	0.477	0.559	0.249	0.368	0.102	0.615	0.003	0.156	0.316	0.007	0.229
Compound_518	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)cnc1=O	0.854	0.16	0.006	0.45	0.215	0.335	0.026	0.04	0.093	0.025	0.766
Compound_519	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(cc1=O)N	0.407	0.243	0.228	0.461	0.352	0.164	0.063	0.545	0.157	0.005	0.78
Compound_520	OC(=O)c1ccc(c(c1N)O)Cl	0.377	0.448	0.244	0.359	0.714	0.315	0.982	0.027	0.593	0.283	0.83
Compound_521	OC(=O)[C@H](CC(=O)c1ccc(cc1N)Cl)N	0.182	0.398	0.166	0.215	0.709	0.179	0.13	0.131	0.346	0.003	0.223
Compound_522	NC(=S)N/N=C/c1ncccc1N	0.253	0.37	0.919	0.409	0.09	0.242	0.005	0.107	0.565	0.031	0.116
Compound_523	OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)N(=O)=O	0.526	0.432	0.18	0.47	0.712	0.744	0.058	0.243	0.076	0.182	0.649
Compound_524	N[C@H](C(=O)O)Cc1cnc2c1ccc[nH]2	0.197	0.43	0.387	0.248	0.169	0.754	0.026	0.044	0.082	0.005	0.053
Compound_525	Clc1ccccc1c1nnc(s1)S(=O)(=O)N	0.673	0.278	0.043	0.45	0.602	0.609	0.998	0.809	0.422	0.045	0.23
Compound_526	O=C(NCC(=O)NCC(=O)O)CNC(=O)CSC(=O)c1ccccc1	0.069	0.209	0.216	0.264	0.169	0.032	0.001	0.01	0.058	0.1	0.126
Compound_527	OCCOCn1cc(Cc2cccc(c2)OCc2ccccc2)c(=O)[nH]c1=O	0.613	0.465	0.083	0.388	0.424	0.593	0.108	0.148	0.146	0.031	0.378
Compound_528	C1=NNc2c(C=C1)cccc2	0.525	0.469	0.898	0.74	0.428	0.444	0.222	0.982	0.577	0.818	0.626
Compound_529	N[C@@H](C(=O)O)C1Cc2c(C1)cccc2	0.051	0.262	0.091	0.153	0.044	0.092	0.002	0.002	0.099	0.006	0.178
Compound_530	O1CCc2c(C1)c1nc([nH]c1cn2)c1nocc1	0.516	0.631	0.563	0.505	0.597	0.662	0.026	0.045	0.567	0.037	0.542
Compound_531	OC[C@@H]1C[C@H]([C@@H](O1)n1cnc2c1nc(N)[nH]c2=O)O	0.301	0.453	0.007	0.204	0.083	0.131	0.001	0.097	0.027	0.008	0.752
Compound_532	OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O	0.436	0.424	0.154	0.375	0.165	0.381	0.194	0.066	0.285	0.054	0.464
Compound_533	O=C1CN(CCN1Cc1cc2c([nH]1)ccnc2)S(=O)(=O)/C=C/c1ccc(s1)Cl	0.477	0.519	0.615	0.495	0.654	0.667	0.597	0.945	0.416	0.663	0.279
Compound_534	O[C@H]1[C@H](O)CC(=C[C@@H]1N)C(=O)O	0.148	0.472	0.014	0.192	0.116	0.147	0.008	0.486	0.133	0.007	0.063
Compound_535	SC[C@H](c1nc2c([nH]1)cncc2)Cc1ccccc1	0.171	0.637	0.891	0.419	0.508	0.811	0.13	0.153	0.611	0.134	0.816
Compound_536	O=C(N(c1ccccc1)c1ccccc1)NN=C(N)N	0.765	0.671	0.775	0.303	0.576	0.648	0.31	0.001	0.384	0.28	0.401
Compound_537	N#Cc1ccc(n1C)c1ccc2c(c1)C(C)(C)OC(=S)N2	0.7	0.695	0.388	0.582	0.289	0.77	0.672	0.96	0.903	0.99	0.808
Compound_538	O=C(Nc1ccc(cc1)CCN1(=O)CCCCC1)CCCC(=O)O	0.226	0.348	0.523	0.409	0.095	0.615	0.144	0.049	0.412	0.054	0.351
Compound_539	N[C@H](C(=O)O)CSCc1ccc(cc1)Br	0.273	0.22	0.048	0.271	0.223	0.569	0.006	0.005	0.3	0.006	0.072
Compound_540	OC(=O)Cc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1O	0.355	0.655	0.462	0.441	0.846	0.924	0.926	0.769	0.712	0.055	0.133
Compound_541	CCCCCC[P@](=O)(OC[C@H](Cc1ccccc1)C)O	0.388	0.271	0.091	0.39	0.58	0.32	0.996	0.021	0.739	0.654	0.273
Compound_542	CCCCCC[P@](=O)(OC[C@@H](Cc1ccccc1)C)O	0.388	0.271	0.091	0.39	0.58	0.32	0.996	0.021	0.739	0.654	0.273
Compound_543	OC(=C[C@H](C(=O)O)O)O	0.61	0.227	0.061	0.259	0.19	0.061	0.62	0.95	0.128	0.601	0.649
Compound_544	OSC[C@@H](CO)O	0.199	0.167	0.106	0.402	0.24	0.273	0.87	0.017	0.147	0.536	0.404
Compound_545	O=C(N[C@@H](C1=N[C@@H](C(=C)CS1)C(=O)O)C(=O)O)Cc1cccs1	0.293	0.48	0.099	0.334	0.215	0.394	0.038	0.723	0.357	0.28	0.508
Compound_546	CC(=O)SC[C@@H](C(=O)O)N	0.025	0.123	0.014	0.252	0.157	0.005	0.001	0.004	0.058	0.002	0.067
Compound_547	CCCCCC[C@@](c1ccc(cc1Cl)Cl)(Cn1cncc1)O	0.437	0.734	0.867	0.823	0.828	0.87	0.067	0.741	0.502	0.803	0.668
Compound_548	ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C	0.146	0.544	0.692	0.386	0.101	0.544	0.012	0.008	0.356	0.31	0.401
Compound_549	O=CN(C[C@H](C(=O)O)CC(C)C)O	0.083	0.08	0.101	0.186	0.044	0.185	0.09	0.286	0.134	0.038	0.53
Compound_550	O=C([C@@H]1CCCCN1)NC(C)(C)C	0.033	0.208	0.007	0.24	0.002	0.01	0.0	0.011	0.184	0.018	0.044
Compound_551	CC[C@H]([C@H](c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.157	0.257	0.007	0.36	0.883	0.963	0.025	0.093	0.145	0.005	0.031
Compound_552	CC[C@@H](Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO	0.59	0.506	0.805	0.417	0.261	0.652	0.063	0.033	0.317	0.436	0.69
Compound_553	N/C=C/OP(=O)(O)O	0.28	0.148	0.019	0.314	0.109	0.052	0.003	0.002	0.739	0.012	0.24
Compound_554	OC(=O)[C@H](CCCCNC(C(=O)O)C(=O)O)N	0.016	0.098	0.003	0.16	0.073	0.012	0.0	0.005	0.066	0.001	0.046
Compound_555	O=C(C[C@@H](C(=O)O)N)OCC(=O)O	0.034	0.058	0.019	0.184	0.035	0.061	0.019	0.069	0.386	0.003	0.197
Compound_556	OC(=O)[C@H](CS[C@H]1NOC(=C1)[C@@H](C(=O)O)N)N	0.249	0.408	0.096	0.362	0.476	0.069	0.009	0.292	0.109	0.086	0.646
Compound_557	OC(=O)[C@H](CS[C@H]1NO[C@H](C1)[C@@H](C(=O)O)N)N	0.124	0.365	0.009	0.294	0.359	0.077	0.013	0.547	0.088	0.022	0.647
Compound_558	SC[C@@H](C(=O)N[C@@H](C(=O)O)C=C)NC(=O)CCC[C@@H](C(=O)O)N	0.05	0.156	0.002	0.304	0.258	0.104	0.002	0.35	0.34	0.034	0.365
Compound_559	CN(CCC=C(C)C)CCO[P@](=O)(OP(=O)(O)O)O	0.228	0.195	0.005	0.229	0.101	0.265	0.022	0.188	0.423	0.067	0.342
Compound_560	CC(C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)Cc1ccccc1)NC(=O)C)C	0.241	0.268	0.308	0.474	0.037	0.114	0.048	0.893	0.511	0.198	0.121
Compound_561	N[C@H](C(=O)O)CO[P@](=O)(OC(C)C)O	0.11	0.131	0.004	0.181	0.059	0.021	0.002	0.001	0.311	0.001	0.075
Compound_562	OCCN(c1ncnc2c1c(c1ccccc1)c(o2)c1ccccc1)C	0.219	0.608	0.853	0.545	0.448	0.637	0.938	0.975	0.464	0.03	0.143
Compound_563	CNC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(s1)S	0.283	0.466	0.14	0.354	0.351	0.594	0.103	0.044	0.483	0.233	0.376
Compound_564	CCCC[C@@H](C(CNC1CC1)(O)O)N	0.028	0.297	0.009	0.188	0.047	0.027	0.0	0.026	0.697	0.009	0.125
Compound_565	CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1nc(F)nc2N	0.448	0.6	0.34	0.586	0.628	0.725	0.099	0.801	0.735	0.818	0.731
Compound_566	CCCN(C(=O)[C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)C	0.208	0.331	0.025	0.321	0.061	0.218	0.007	0.045	0.294	0.225	0.124
Compound_567	CN(c1cccc2c1ccc(c2)S(=O)(=O)O)C	0.861	0.411	0.939	0.388	0.8	0.542	0.957	0.934	0.467	0.898	0.442
Compound_568	Oc1ccc(cc1)Cn1c2ccccc2c2c1CN(CC2)C(=O)c1ccc(cc1)O	0.445	0.723	0.893	0.602	0.943	0.982	0.972	0.559	0.343	0.264	0.483
Compound_569	CCCC[C@@H](C=O)N	0.083	0.011	0.049	0.341	0.008	0.252	0.002	0.095	0.54	0.15	0.077
Compound_570	CCOC(=O)c1ccc(cc1)OCCCCC1CCN(CC1)c1ccc(nn1)C	0.389	0.7	0.833	0.6	0.426	0.788	0.204	0.845	0.57	0.056	0.429
Compound_571	COc1ccc(cc1N1CC(=O)NS1(=O)=O)c1ccccc1	0.453	0.59	0.222	0.579	0.237	0.292	0.091	0.72	0.213	0.081	0.258
Compound_572	CCOC(=O)CO/N=C(\C1(CC1)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)/c1ccccn1	0.586	0.807	0.104	0.517	0.5	0.715	0.999	0.876	0.408	0.001	0.646
Compound_573	NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl	0.125	0.258	0.079	0.171	0.405	0.645	0.002	0.025	0.248	0.005	0.165
Compound_574	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_575	C[C@H](CNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1)O	0.484	0.651	0.657	0.568	0.572	0.817	0.859	0.488	0.264	0.13	0.318
Compound_576	O[C@@H]1C[C@H](CC[C@H]2[C@@H](C)C=CC3=CCC[C@@H]([C@H]23)O)OC(=O)C1	0.974	0.701	0.016	0.693	0.909	0.521	0.126	0.988	0.28	0.969	0.014
Compound_577	CCCCc1nc2c([nH]1)c(=O)[nH][nH]c2=O	0.426	0.375	0.637	0.506	0.321	0.715	0.004	0.224	0.5	0.009	0.172
Compound_578	O[C@@H]1Cn2ccnc2[C@@H]([C@H]1O)O	0.202	0.458	0.611	0.426	0.263	0.233	0.006	0.011	0.258	0.039	0.127
Compound_579	OC[C@H]1O[C@@]2(NC(=O)N(C2=O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.131	0.333	0.006	0.315	0.083	0.24	0.005	0.065	0.256	0.011	0.545
Compound_580	O=c1[nH]c(=O)c(c([nH]1)N(=O)=O)N	0.188	0.353	0.518	0.424	0.269	0.088	0.003	0.916	0.829	0.138	0.566
Compound_581	FC[C@H](C[C@@H](C(=O)O)N)C	0.011	0.04	0.012	0.369	0.018	0.001	0.001	0.391	0.039	0.001	0.056
Compound_582	OC[N+](CO)(CO)C	0.549	0.188	0.026	0.416	0.107	0.061	0.043	0.142	0.355	0.001	0.23
Compound_583	COC1=CC(=O)c2c(C1=O)c(COc1ccccc1)c(n2C)C	0.685	0.758	0.652	0.672	0.304	0.558	0.818	0.896	0.897	0.462	0.974
Compound_584	O=C(C[C@H](c1ccccc1)NC(=O)OCc1ccccc1)Nc1nnc(s1)S	0.351	0.612	0.649	0.318	0.439	0.65	0.49	0.566	0.417	0.025	0.731
Compound_585	O=C1CN(S(=O)(=O)N1)c1ccccc1	0.275	0.415	0.112	0.289	0.183	0.124	0.011	0.034	0.106	0.003	0.161
Compound_586	OCCNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1	0.544	0.713	0.79	0.505	0.596	0.829	0.936	0.367	0.402	0.345	0.508
Compound_587	OC[C@@H](CNc1ncnc2c1c(c1ccccc1)c([nH]2)c1ccccc1)O	0.484	0.669	0.714	0.492	0.618	0.805	0.901	0.185	0.248	0.083	0.425
Compound_588	Oc1ccc2c(c1)c1c([nH]2)cc(c2c1c(=O)[nH]c2=O)c1ccccc1	0.657	0.699	0.991	0.543	0.922	0.716	0.995	0.907	0.775	0.459	0.948
Compound_589	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1N=CN[C@H]2O	0.514	0.564	0.226	0.607	0.112	0.267	0.002	0.737	0.074	0.156	0.717
Compound_590	O=C1CO[C@H](CN1Cc1ccccc1)c1ccc2c(c1)CS(=O)(=O)N2C	0.554	0.696	0.564	0.58	0.112	0.757	0.903	0.458	0.337	0.136	0.305
Compound_591	CON=C(c1ccc(cc1)c1ccc(o1)c1ccc(cc1)/C(=N\OC)/N)N	0.287	0.661	0.948	0.745	0.182	0.935	0.972	0.831	0.625	0.399	0.666
Compound_592	OC[C@H]1O[C@@H](NC(=O)CCCCCNC(=O)OC)[C@@H]([C@H]([C@H]1O)O)O	0.091	0.511	0.015	0.36	0.027	0.052	0.001	0.346	0.418	0.069	0.182
Compound_593	CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)O)O	0.355	0.212	0.008	0.259	0.032	0.187	0.014	0.678	0.092	0.144	0.017
Compound_594	CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1C(=O)O)O	0.355	0.212	0.008	0.259	0.032	0.187	0.014	0.678	0.092	0.144	0.017
Compound_595	Clc1ccc(cc1/C=N/OC(C)(C)C)NC(=S)c1ccoc1C	0.497	0.7	0.033	0.411	0.389	0.79	0.383	0.443	0.763	0.996	0.946
Compound_596	NCCCC(=O)N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)OC	0.105	0.33	0.016	0.323	0.233	0.147	0.002	0.002	0.229	0.008	0.041
Compound_597	O=C(N[C@H](C(=O)O)C)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.226	0.527	0.085	0.263	0.861	0.23	0.001	0.235	0.346	0.003	0.221
Compound_598	CC(=O)Nc1ccc(cc1)C[P@](=O)(O[C@H](c1ccccc1)C)O	0.459	0.647	0.248	0.429	0.773	0.559	0.994	0.115	0.632	0.016	0.274
Compound_599	O[C@H]1CC[C@@H]([C@H](O1)C)O	0.647	0.227	0.006	0.443	0.034	0.194	0.716	0.231	0.209	0.123	0.002
Compound_600	C[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1N)O)O	0.059	0.304	0.011	0.369	0.013	0.07	0.001	0.118	0.201	0.051	0.038
Compound_601	O[C@H]1CO[C@@](C1(O)O)(C)O	0.68	0.275	0.025	0.452	0.056	0.209	0.081	0.017	0.425	0.206	0.093
Compound_602	O=C(N[C@@H](C(=O)O)C)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.226	0.527	0.085	0.263	0.861	0.23	0.001	0.235	0.346	0.003	0.221
Compound_603	OC(=O)[C@H](OP(=O)(O)O)C	0.369	0.183	0.008	0.184	0.059	0.051	0.86	0.016	0.109	0.109	0.276
Compound_604	OC(=O)[C@@H](Cc1ccccc1O)C	0.335	0.174	0.171	0.318	0.455	0.125	0.495	0.06	0.156	0.283	-0.0
Compound_605	C[C@H]1CCCC[C@@H]1Oc1cccc(c1O)c1[nH]c2c(c1)cc(c(c2)F)C(=N)N	0.816	0.664	0.08	0.635	0.91	0.694	0.853	0.919	0.427	0.717	0.551
Compound_606	CO[C@@H]1[C@H](O)O[C@H]([C@H]([C@H]1O)O)C	0.643	0.192	0.028	0.449	0.027	0.197	0.047	0.218	0.467	0.125	0.02
Compound_607	O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C	0.928	0.98	0.027	0.653	0.938	0.915	0.04	0.712	0.184	0.987	0.615
Compound_608	O=N(=O)c1ccc(cc1)O[P@](=O)(O)C	0.915	0.516	0.762	0.433	0.878	0.081	0.978	0.137	0.128	0.046	0.67
Compound_609	C[C@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2C)O	0.588	0.631	0.434	0.499	0.101	0.203	0.009	0.76	0.407	0.397	0.463
Compound_610	F[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O	0.549	0.368	0.058	0.34	0.146	0.099	0.062	0.045	0.281	0.103	0.415
Compound_611	Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)OCCO2	0.271	0.718	0.652	0.312	0.166	0.87	0.776	0.87	0.425	0.459	0.599
Compound_612	Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1coc(n1)C	0.207	0.616	0.87	0.609	0.607	0.65	0.941	0.905	0.785	0.246	0.79
Compound_613	Cc1noc(c1)CCCOc1c(C)cc(cc1C)n1nnc(n1)C	0.244	0.617	0.577	0.617	0.678	0.759	0.547	0.659	0.785	0.164	0.792
Compound_614	OC(=O)c1ccccc1/N=N/c1ccc(c(c1)C)O	0.787	0.874	0.896	0.491	0.866	0.827	0.944	0.388	0.781	0.88	0.602
Compound_615	OC(=O)CCC(=O)c1cc2[C@@H](C(C)C)[C@@H](C(c2cc1C)(C)C)C	0.657	0.337	0.072	0.261	0.267	0.552	0.082	0.225	0.579	0.09	0.168
Compound_616	O[C@H](C(=O)NNc1ccc(cc1)C)[C@@H](CC1CCCCC1)N	0.154	0.611	0.055	0.307	0.147	0.685	0.004	0.072	0.428	0.109	0.326
Compound_617	CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(cc1)C)C	0.116	0.467	0.108	0.207	0.285	0.158	0.001	0.049	0.402	0.839	0.135
Compound_618	Fc1cc(Cl)c(cc1c1nn(c(c1Br)C(F)(F)F)C)C(=O)O	0.656	0.689	0.139	0.519	0.646	0.635	0.95	0.959	0.765	0.372	0.715
Compound_619	OC[C@H]1O[C@H](C[C@@H]1O)c1cn(C)c(=O)[nH]c1=O	0.425	0.213	0.002	0.234	0.077	0.162	0.041	0.005	0.067	0.014	0.725
Compound_620	O[C@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)F	0.609	0.237	0.036	0.588	0.052	0.254	0.015	0.879	0.425	0.646	0.03
Compound_621	OC(=O)c1nonc1O	0.407	0.238	0.969	0.361	0.662	0.634	0.019	0.386	0.713	0.68	0.294
Compound_622	OC(=O)c1nsnc1O	0.586	0.316	0.969	0.361	0.601	0.6	0.071	0.386	0.713	0.185	0.481
Compound_623	OC(=O)c1conc1O	0.352	0.191	0.233	0.289	0.595	0.579	0.709	0.056	0.776	0.561	0.392
Compound_624	Oc1cc(O)c2c(c1)c(O)c(cc2O)O	0.964	0.745	0.978	0.613	0.826	0.224	0.875	0.886	0.876	0.959	0.828
Compound_625	OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O	0.787	0.352	0.005	0.214	0.429	0.26	0.125	0.002	0.193	0.018	0.5
Compound_626	NC(=O)c1cccc(c1O)O	0.52	0.352	0.107	0.337	0.089	0.106	0.494	0.003	0.497	0.013	0.193
Compound_627	OCCCOc1ccc(cc1)N(=O)=O	0.791	0.382	0.53	0.614	0.792	0.876	0.203	0.629	0.122	0.237	0.518
Compound_628	OC(=O)Cc1ccc2c(c1O)C(=O)c1c(C2)cccc1O	0.291	0.627	0.438	0.425	0.86	0.941	0.919	0.692	0.602	0.057	0.083
Compound_629	OC(=O)CNC(=O)c1cccc(c1)O	0.138	0.218	0.157	0.242	0.102	0.079	0.003	0.119	0.047	0.007	0.013
Compound_630	OC[C@H]1O[C@H](Oc2cccc(c2)N(=O)=O)[C@@H]([C@H]([C@H]1O)O)O	0.398	0.569	0.157	0.441	0.558	0.463	0.121	0.168	0.308	0.175	0.726
Compound_631	Nc1nc(O)c2c(n1)nn(n2)c1cccc(c1)C(=O)O	0.349	0.602	0.252	0.502	0.643	0.648	0.354	0.061	0.694	0.064	0.587
Compound_632	Clc1ccc(cc1)CN(c1n[nH]nn1)Cc1ccc(cc1)Cl	0.338	0.652	0.286	0.428	0.278	0.95	0.015	0.083	0.563	0.452	0.403
Compound_633	NCc1ccc(cc1)NC(=O)C(=O)O	0.481	0.32	0.3	0.436	0.125	0.084	0.011	0.004	0.163	0.001	0.21
Compound_634	Fc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1N([C@H]2c2ccc(cc2)C(=N)N)CCC1	0.585	0.574	0.026	0.214	0.351	0.651	0.467	0.381	0.479	0.015	0.231
Compound_635	OCc1ccc(cc1)C(=N)N	0.383	0.297	0.426	0.496	0.016	0.499	0.392	0.485	0.568	0.001	0.196
Compound_636	O=C(Nc1ccc(cc1)N(=O)=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2	0.381	0.443	0.762	0.509	0.422	0.716	0.04	0.646	0.24	0.823	0.279
Compound_637	NC(=NS(=O)(=O)c1ccc(cc1)NC=C1C(=O)Nc2c1cccc2)N	0.345	0.606	0.941	0.446	0.173	0.322	0.297	0.479	0.244	0.006	0.399
Compound_638	O=C(NCCCCCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)N(=O)=O)O	0.346	0.428	0.063	0.216	0.856	0.277	0.001	0.082	0.387	0.003	0.216
Compound_639	O[C@H]1Cc2c([C@@H]1[C@H](C(=O)O)CCCCC(=N)N)cc(cc2)c1ccc(cc1)O	0.196	0.577	0.098	0.316	0.662	0.948	0.204	0.569	0.193	0.118	0.056
Compound_640	Clc1ccc(nc1)NC(P(=O)(O)O)P(=O)(O)O	0.176	0.425	0.119	0.27	0.29	0.505	0.002	0.012	0.511	0.274	0.154
Compound_641	C[C@H]([C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O	0.168	0.524	0.001	0.205	0.089	0.23	0.0	0.009	0.353	0.008	0.15
Compound_642	OC(=O)[C@H](Cc1cc(N)c(cc1O)O)N	0.217	0.395	0.37	0.225	0.549	0.396	0.028	0.075	0.226	0.013	0.027
Compound_643	OC(=O)[C@H](Cc1ccc2c(n1)c1ncccc1cc2)N	0.191	0.467	0.254	0.395	0.116	0.706	0.626	0.595	0.244	0.055	0.419
Compound_644	Oc1ccc(cc1)C1(OC(=O)c2c3c1ccc(c3ccc2)N(=O)=O)c1ccc(cc1)O	0.877	0.752	0.968	0.574	0.993	0.965	0.994	0.964	0.475	0.617	0.953
Compound_645	O=C(c1ccccc1S)Nc1ccc(cc1)S(=O)(=O)N	0.368	0.31	0.129	0.445	0.38	0.564	0.056	0.018	0.225	0.007	0.173
Compound_646	n1ccc(cc1)c1[nH]nc2c1Cc1c2cccc1	0.32	0.659	0.945	0.649	0.602	0.645	0.022	0.629	0.736	0.172	0.639
Compound_647	OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O	0.37	0.48	0.034	0.312	0.03	0.361	0.005	0.027	0.411	0.107	0.312
Compound_648	O=C(Nc1ccccc1)COc1ccc(cc1C(=O)c1ccccc1)Cl	0.498	0.522	0.978	0.725	0.524	0.901	0.899	0.832	0.433	0.865	0.686
Compound_649	O=c1[nH]c(=O)c2c(n1CCCCN1CCC(=CC1)c1ccccc1)cccc2F	0.657	0.514	0.04	0.235	0.348	0.696	0.711	0.088	0.469	0.033	0.242
Compound_650	O=C(N[C@H](CCc1ccccc1)CCC(=O)O)CCCCCCc1ccccc1	0.091	0.489	0.028	0.172	0.049	0.575	0.866	0.008	0.285	0.049	0.029
Compound_651	OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc2ccccc2)[C@@H]([C@H]([C@H]1O)O)O	0.168	0.564	0.063	0.478	0.105	0.717	0.196	0.041	0.335	0.353	0.073
Compound_652	S[C@H](C(=O)NCC(=O)N1[C@@H](CC[C@@H]1c1ccccc1)C(=O)O)Cc1ccccc1	0.245	0.493	0.0	0.149	0.115	0.231	0.256	0.385	0.27	0.312	0.251
Compound_653	Oc1ccc(cc1)CC(=O)Nc1ncc(nc1Cc1ccccc1)c1ccc(cc1)O	0.251	0.586	0.569	0.601	0.744	0.864	0.517	0.973	0.668	0.002	0.197
Compound_654	NOC(=O)Nc1ccccc1	0.824	0.382	0.962	0.639	0.171	0.361	0.626	0.889	0.719	0.629	0.595
Compound_655	NC(=N)c1ccc2c(c1)ccc(c2)[C@@H]1C[C@H]1c1ccccc1	0.505	0.69	0.603	0.549	0.557	0.895	0.969	0.977	0.435	0.766	0.569
Compound_656	O=C([C@@]1(N)[C@@H]2CC[C@H]([C@H]1c1ccccc1)C2)c1ccccc1	0.312	0.648	0.017	0.324	0.184	0.336	0.701	0.049	0.199	0.047	0.715
Compound_657	O=C(N[C@H](c1ccccc1)C(=O)O)CCC(=O)O	0.002	0.179	0.058	0.173	0.015	0.02	0.08	0.005	0.238	0.005	0.011
Compound_658	OC(=O)CCCNC(=O)c1ccc(cc1)[C@H]1CC[C@@H](C[C@@H]1O)c1ccccc1	0.28	0.538	0.023	0.146	0.078	0.882	0.728	0.042	0.372	0.019	0.018
Compound_659	Ic1cccc(c1)CNc1c2CCCCc2nc2c1cccc2	0.349	0.42	0.92	0.378	0.943	0.754	0.478	0.233	0.511	0.064	0.17
Compound_660	Fc1nc(Cl)c2c(n1)nc[nH]2	0.417	0.604	0.787	0.385	0.366	0.72	0.008	0.587	0.647	0.632	0.266
Compound_661	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(F)nc2N	0.782	0.607	0.026	0.533	0.107	0.141	0.005	0.761	0.307	0.007	0.74
Compound_662	NC(=N)n1cncn1	0.132	0.276	0.151	0.566	0.13	0.278	0.002	0.173	0.695	0.136	0.312
Compound_663	CCC(NC(=O)C[C@H](C(C)(C)C)C(=O)N)CC	0.043	0.042	0.005	0.229	0.021	0.013	0.0	0.039	0.341	0.355	0.25
Compound_664	CCCC[C@H]1CC[S@@](=O)C1	0.83	0.427	0.23	0.526	0.16	0.042	0.963	0.683	0.68	1.0	0.486
Compound_665	CCOP(=O)(OCC)OC[C@@H](C(=O)O)N	0.082	0.08	0.192	0.185	0.069	0.023	0.001	0.006	0.114	0.005	0.106
Compound_666	CC(C[C@@H](C(=O)N[C@H](C#N)COCc1ccccc1)NC(=O)N1CCOCC1)C	0.148	0.233	0.617	0.308	0.091	0.051	0.002	0.328	0.441	0.925	0.556
Compound_667	OCCCCCCCCNCO	0.147	0.046	0.013	0.362	0.041	0.182	0.0	0.031	0.091	0.087	0.335
Compound_668	OC(=O)[C@H](c1ccc(cc1)O)N	0.016	0.156	0.496	0.296	0.121	0.256	0.008	0.01	0.107	0.002	0.087
Compound_669	O=C(NC1CCCCC1)NCC(=O)O	0.035	0.242	0.034	0.235	0.165	0.026	0.0	0.069	0.172	0.005	0.064
Compound_670	O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1C)Cl	0.363	0.486	0.807	0.616	0.636	0.447	0.994	0.878	0.452	0.523	0.129
Compound_671	O=C[C@@H]([C@@H](C(=O)NO)O)CC(C)C	0.037	0.095	0.63	0.408	0.038	0.318	0.491	0.142	0.203	0.436	0.217
Compound_672	COC(=O)[C@H](N(C(=O)C)O)CC(C)C	0.142	0.12	0.316	0.507	0.096	0.038	0.033	0.658	0.288	0.32	0.623
Compound_673	ONC(=O)[C@@H](Cc1ccc(cc1)I)N	0.107	0.375	0.689	0.398	0.068	0.355	0.006	0.021	0.252	0.179	0.45
Compound_674	C=CCn1nc(c2c1c(ccc2)C(F)(F)F)c1ccc(cc1O)O	0.693	0.696	0.953	0.788	0.916	0.732	0.882	0.995	0.339	0.02	0.815
Compound_675	COc1ccc(cc1OC1CCCC1)[C@H]1CNC(=O)[C@@H](C1)Cc1cccc(c1)C	0.341	0.688	0.116	0.29	0.044	0.668	0.139	0.224	0.398	0.002	0.1
Compound_676	COCc1cc(O)cc2c1O[C@@H](c1ccc(cc1)O)[C@@H]1[C@H]2CCC1	0.582	0.636	0.191	0.717	0.979	0.9	0.113	0.95	0.249	0.353	0.707
Compound_677	COc1ccc(c(c1)C)N1CCc2c1nc(C)cc2n1ccc(n1)N1CCNC1=O	0.582	0.681	0.184	0.453	0.576	0.653	0.034	0.177	0.399	0.236	0.346
Compound_678	N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)N	0.416	0.48	0.223	0.4	0.714	0.23	0.061	0.143	0.456	0.01	0.402
Compound_679	CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO	0.982	1.0	0.034	0.944	0.575	0.9	0.067	0.153	0.229	0.123	0.21
Compound_680	ONC(=O)c1ccc(cc1)OCCNC(=O)c1oc2c(c1CN(C)C)cccc2	0.339	0.6	0.546	0.389	0.016	0.537	0.096	0.316	0.369	0.065	0.343
Compound_681	CCCCC1=NC2(C(=O)N1Cc1ccc(c(c1)COCC)c1ccccc1S(=O)(=O)Nc1noc(c1C)C)CCCC2	0.452	0.729	0.093	0.429	0.344	0.743	0.944	0.24	0.392	0.981	0.195
Compound_682	Fc1ccc(cc1)n1c(C)nc(c1C)C#Cc1ccnc(c1)Cl	0.301	0.622	0.372	0.523	0.585	0.824	0.166	0.636	0.775	0.216	0.367
Compound_683	F[C@@H]1CN(CC[C@@H]1CNc1ncccn1)C(=O)OCc1ccc(cc1)C	0.126	0.474	0.257	0.472	0.071	0.542	0.044	0.561	0.357	0.025	0.376
Compound_684	CO/N=C(\c1ccc(cc1)CNC(=O)[C@@H]1CCN1C(=O)[C@@H](c1cc(Cl)cc(c1)OC(F)F)O)/N	0.283	0.448	0.165	0.432	0.398	0.509	0.113	0.374	0.35	0.158	0.319
Compound_685	CCc1cc(ccc1CN1CC(C1)C(=O)O)/C(=N/OCc1ccc(c(c1)C(F)(F)F)C1CCCCC1)/C	0.342	0.669	0.02	0.281	0.639	0.645	0.904	0.964	0.236	0.025	0.56
Compound_686	OC(=O)Cc1c(nc(nc1N(C)C)Cc1ccc(cc1)NC(=O)c1ccc(cc1)C(F)(F)F)N(C)C	0.363	0.682	0.483	0.642	0.88	0.907	0.948	0.881	0.49	0.009	0.301
Compound_687	COc1cccc(c1)Nc1c(cnc2c1cc(cc2C)S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C(=O)N	0.462	0.595	0.741	0.539	0.668	0.629	0.941	0.292	0.188	0.058	0.357
Compound_688	O=C(Nc1cn2c(c1C)c(ncn2)Nc1ccc2c(c1)cnn2Cc1cccc(c1)F)OC[C@@H]1COCCN1	0.694	0.664	0.612	0.346	0.613	0.635	0.993	0.473	0.398	0.093	0.298
Compound_689	COc1ccc(cc1)NCCNC(=O)[C@@H](Nc1nc2c(o1)cccc2)CC1CCCCC1	0.251	0.571	0.831	0.502	0.695	0.644	0.683	0.609	0.349	0.08	0.448
Compound_690	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C	0.664	0.86	0.157	0.759	0.583	0.776	0.606	0.965	0.195	0.314	0.788
Compound_691	OCC(=O)N1CCC(CC1)c1n[nH]c(c1c1ccncn1)c1ccc(cc1)Cl	0.275	0.555	0.823	0.66	0.518	0.713	0.542	0.078	0.322	0.014	0.154
Compound_692	CCNC(=O)c1cn2c(c1C)c(ncn2)Nc1cc(ccc1C)C(=O)NOC	0.605	0.739	0.099	0.427	0.182	0.621	0.42	0.27	0.476	0.081	0.663
Compound_693	CC[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(n1)C)C1Cc2c(C1)cccc2)C	0.498	0.768	0.734	0.344	0.397	0.6	0.175	0.192	0.385	0.923	0.647
Compound_694	Oc1cccc(c1)c1nc2nc(N)nc(c2nc1c1cccc(c1)O)N	0.789	0.646	0.801	0.834	0.957	0.82	0.886	0.991	0.551	0.576	0.925
Compound_695	CO[C@@H](C(=O)N1Cc2c(C1)[nH]nc2NC(=O)c1ccc(cc1)N1CCN(CC1)C)c1ccccc1	0.536	0.694	0.758	0.239	0.544	0.7	0.225	0.133	0.454	0.1	0.31
Compound_696	CCNCc1cncc(c1C)c1ccc2c(c1)c(n[nH]2)c1nc2c([nH]1)cc(cc2F)F	0.309	0.663	0.421	0.478	0.681	0.68	0.982	0.119	0.408	0.332	0.245
Compound_697	Fc1cccc(c1)C(=O)Nc1cccc(c1)c1nnn[nH]1	0.794	0.661	0.948	0.722	0.5	0.724	0.411	0.025	0.432	0.256	0.385
Compound_698	OC(=O)C[C@H](c1ccccc1)NC(=O)c1scc(c1)c1ccc(cc1)c1ccncc1	0.372	0.573	0.282	0.306	0.41	0.832	0.992	0.119	0.373	0.002	0.219
Compound_699	Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)(C)C	0.274	0.655	0.953	0.677	0.52	0.785	0.055	0.988	0.753	0.79	0.762
Compound_700	N#CCOC(=O)[C@@]1(OC(=O)C2C(C2(C)C)(C)C)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.929	0.97	0.026	0.987	0.936	0.836	0.912	0.302	0.372	0.202	0.073
Compound_701	Clc1ccc(cc1)CO[C@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc2c1ccnc2	0.34	0.468	0.033	0.164	0.33	0.627	0.057	0.318	0.227	0.023	0.272
Compound_702	COc1cc(Nc2ncc(c(n2)Nc2ccc3c(n2)NC(=O)C(O3)(C)C)F)cc(c1OC)OC	0.727	0.576	0.093	0.414	0.5	0.605	0.456	0.835	0.638	0.692	0.72
Compound_703	OC(=O)NCCCC[C@@H](C(=O)O)N	0.024	0.069	0.022	0.148	0.017	0.025	0.0	0.104	0.266	0.003	0.063
Compound_704	OCC[C@@H]([C@@H](COP(=O)(O)O)O)O	0.492	0.224	0.01	0.307	0.061	0.064	0.035	0.006	0.098	0.592	0.112
Compound_705	O=CC(=C)CCP(=O)(O)O	0.542	0.153	0.102	0.361	0.517	0.414	0.983	0.062	0.762	0.335	0.41
Compound_706	C=C1C=NC(=NC1=N)C(F)(F)F	0.464	0.596	0.854	0.655	0.177	0.074	0.386	0.999	0.662	0.18	0.53
Compound_707	C=CCCNC1=NN=C(CS1)c1ccc(cc1)Cl	0.267	0.493	0.14	0.557	0.342	0.581	0.007	0.786	0.329	0.009	0.128
Compound_708	CC(=O)CSC[C@@H](C(=O)O)N	0.056	0.079	0.018	0.266	0.147	0.007	0.001	0.006	0.217	0.001	0.043
Compound_709	C[C@H](CCCC(C)C)CCC[C@H](C[C@H](P(=O)(O)O)O)C	0.696	0.095	0.052	0.295	0.525	0.463	0.843	0.023	0.062	0.59	0.198
Compound_710	O=Cc1c(cccc1Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C	0.342	0.503	0.121	0.55	0.58	0.51	0.056	0.566	0.415	0.927	0.485
Compound_711	CC1=NC(=N)C(=C)C=N1	0.387	0.488	0.841	0.656	0.038	0.051	0.003	0.999	0.78	0.162	0.371
Compound_712	CCCC(=O)SC[C@@H](C(=O)O)N	0.07	0.091	0.024	0.306	0.152	0.004	0.001	0.007	0.06	0.023	0.086
Compound_713	CCCCC[C@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.771	0.281	0.302	0.569	0.904	0.89	0.957	0.987	0.906	0.956	0.887
Compound_714	CCCCC[C@@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C	0.771	0.281	0.302	0.569	0.904	0.89	0.957	0.987	0.906	0.956	0.887
Compound_715	C[C@H](C=O)Cc1csc(n1)N	0.324	0.464	0.473	0.447	0.063	0.578	0.679	0.555	0.511	0.03	0.284
Compound_716	Cc1ccccc1c1nnc(n1N)S	0.526	0.51	0.799	0.762	0.367	0.683	0.465	0.995	0.809	0.364	0.549
Compound_717	O=C1CCc2c(N1)ncc(c2)/C=C/C(=O)N(Cc1cn(c2c1cccc2)C)C	0.521	0.619	0.755	0.568	0.167	0.894	0.702	0.464	0.535	0.032	0.093
Compound_718	BrCCOC(=O)Cc1ccc(cc1C=O)N	0.237	0.454	0.396	0.576	0.261	0.712	0.992	0.644	0.723	0.694	0.707
Compound_719	OC(=O)O	0.727	0.061	0.254	0.29	0.69	0.053	0.276	0.684	0.713	0.038	0.367
Compound_720	CCCCCCCCS[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.71	0.287	0.017	0.517	0.363	0.212	0.295	0.126	0.53	0.492	0.147
Compound_721	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)O)O	0.461	0.375	0.01	0.473	0.704	0.78	0.066	0.075	0.462	0.55	0.091
Compound_722	CCCCCCCCC=CCCCCCCCCCC(=O)O	0.936	0.019	0.142	0.094	0.467	0.049	0.996	0.101	0.094	0.98	0.253
Compound_723	CSSC[C@@H](C(=O)O)N	0.038	0.06	0.02	0.202	0.1	0.01	0.001	0.008	0.059	0.012	0.135
Compound_724	C[C@@H](c1cc(nc2c1C=CC[C@@H]2O)C(=O)O)O	0.619	0.464	0.31	0.372	0.46	0.353	0.348	0.662	0.407	0.363	0.359
Compound_725	CN(CC=C(c1cccnc1)c1ccc(cc1)Br)C	0.24	0.558	0.022	0.302	0.196	0.643	0.004	0.021	0.44	0.041	0.087
Compound_726	CN(Cc1cccc2c1cccc2)CC=Cc1ccccc1	0.053	0.5	0.186	0.191	0.205	0.915	0.089	0.409	0.657	0.862	0.179
Compound_727	CCCCCCCCCCCCCCCC[N+](CCN(c1ncccn1)Cc1ccc(cc1)OC)(C)C	0.053	0.611	0.006	0.565	0.118	0.425	0.006	0.056	0.058	0.848	0.437
Compound_728	CCCCCCCCCCCCCC=C[C@H]([C@H](CO)N)O	0.4	0.234	0.007	0.384	0.259	0.25	0.008	0.141	0.649	0.041	0.093
Compound_729	O[C@@H](c1ccc(cc1)O)C#N	0.517	0.194	0.078	0.419	0.674	0.335	0.95	0.118	0.427	0.086	0.764
Compound_730	CN1CCc2c(C1)c1cc(C)ccc1n2CCc1ccc(nc1)C	0.364	0.73	0.893	0.386	0.237	0.843	0.856	0.042	0.23	0.089	0.057
Compound_731	COc1cc(/C=C/C(O)O)cc(c1O)O	0.788	0.245	0.533	0.681	0.556	0.073	0.062	0.932	0.871	0.878	0.436
Compound_732	CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.965	0.784	0.074	0.532	0.909	0.109	0.965	0.964	0.511	0.97	0.934
Compound_733	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)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_734	COc1cc(cc(c1OC)OC)C(=O)C(=O)N([C@H](C(=O)N(C(CCc1ccncc1)CCc1ccncc1)Cc1ccccc1)Cc1ccc(cc1)Cl)C	0.188	0.687	0.549	0.567	0.493	0.805	0.448	0.623	0.393	0.751	0.375
Compound_735	O[C@@H]([C@@H]([C@@H](COS(=O)(=O)C)O)O)[C@@H](COS(=O)(=O)C)O	0.757	0.128	0.048	0.463	0.072	0.282	0.404	0.14	0.252	0.489	0.271
Compound_736	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCC[N+](CC)(CC)C	0.615	0.621	0.484	0.717	0.225	0.609	0.714	0.595	0.419	0.234	0.367
Compound_737	CCCCCCCCCCCCCCCCCCO[P@@](=O)(OC1CC[N+](CC1)(C)C)O	0.725	0.428	0.005	0.452	0.053	0.192	0.38	0.011	0.511	0.122	0.33
Compound_738	CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O	0.087	0.209	0.015	0.383	0.027	0.137	0.006	0.056	0.394	0.019	0.079
Compound_739	CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O	0.897	0.749	0.04	0.113	0.845	0.705	0.213	0.205	0.376	0.939	0.159
Compound_740	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)sc2c1[nH]c(N)nc2=O	0.637	0.394	0.425	0.394	0.085	0.529	0.011	0.832	0.241	0.022	0.663
Compound_741	CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.827	0.776	0.347	0.75	0.872	0.866	0.794	0.969	0.457	0.207	0.746
Compound_742	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)n1cnc2c1ncnc2N)O)O	0.087	0.695	0.132	0.529	0.615	0.648	0.016	0.073	0.371	0.201	0.531
Compound_743	Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.282	0.589	0.022	0.282	0.053	0.576	0.0	0.011	0.477	0.071	0.106
Compound_744	O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(nc1=O)N	0.725	0.312	0.014	0.457	0.342	0.444	0.042	0.007	0.346	0.011	0.535
Compound_745	OC[C@H]([C@H]([C@@H]1O[C@](C[C@@H]([C@H]1NC(=O)C)O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)C(=O)O)O)O	0.676	0.482	0.005	0.332	0.426	0.429	0.04	0.031	0.285	0.035	0.487
Compound_746	C/C(=C\CO[P@](=O)(OP(=O)(O)O)O)/CCC=C(C)C	0.727	0.126	0.219	0.291	0.225	0.248	0.839	0.575	0.575	0.572	0.486
Compound_747	OC[C@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.605	0.508	0.002	0.294	0.35	0.559	0.008	0.001	0.408	0.082	0.398
Compound_748	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.498	0.554	0.005	0.405	0.321	0.631	0.004	0.003	0.199	0.022	0.602
Compound_749	O[C@@H]1[C@H](O[P@](=O)(OP(=O)(O)O)O)[C@H](O[C@H]1n1cnc2c1nc(N)nc2O)CO[P@](=O)(OP(=O)(O)O)O	0.766	0.599	0.07	0.566	0.531	0.65	0.007	0.003	0.433	0.206	0.571
Compound_750	O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.804	0.361	0.001	0.297	0.43	0.457	0.125	0.003	0.356	0.075	0.5
Compound_751	CCCCCCCC/C=C/CCCCCCCC(=O)O	0.936	0.019	0.142	0.094	0.467	0.049	0.996	0.101	0.094	0.98	0.253
Compound_752	SC[C@@H](C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CS)NC(=O)CC[C@@H](C(=O)O)N	0.038	0.073	0.0	0.195	0.452	0.484	0.008	0.01	0.335	0.009	0.117
Compound_753	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.471	0.554	0.018	0.436	0.157	0.605	0.001	0.003	0.401	0.021	0.566
Compound_754	O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@@](=O)(O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O	0.602	0.529	0.002	0.288	0.129	0.507	0.008	0.002	0.446	0.099	0.452
Compound_755	CCCCC[C@@H](/C=C/[C@H]1[C@@H]2OO[C@H]([C@@H]1CC=CCCCC(=O)O)C2)OO	0.855	0.501	0.1	0.141	0.849	0.657	0.961	0.176	0.265	0.962	0.247
Compound_756	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)n2cnc3c2ncnc3N)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.937	0.725	0.091	0.577	0.657	0.652	0.467	0.05	0.462	0.209	0.62
Compound_757	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)O)O	0.461	0.375	0.01	0.473	0.704	0.78	0.066	0.075	0.462	0.55	0.091
Compound_758	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O	0.43	0.496	0.056	0.42	0.247	0.582	0.001	0.008	0.265	0.019	0.43
Compound_759	Cl[C@@H](C(F)(F)F)Br	0.945	0.068	0.433	0.583	0.41	0.08	0.975	0.883	0.732	1.0	0.953
Compound_760	CCCCCCCN(CCC[C@@H](c1ccc(cc1)NS(=O)(=O)C)O)CC	0.12	0.329	0.093	0.244	0.068	0.792	0.055	0.024	0.44	0.175	0.4
Compound_761	CC(=CC=CC=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)C)C=CC=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)C	0.963	0.752	0.356	0.672	0.977	0.542	0.508	0.981	0.694	0.993	0.869
Compound_762	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O	0.78	0.413	0.006	0.492	0.942	0.58	0.356	0.421	0.387	0.928	0.477
Compound_763	CCCCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.057	0.089	0.007	0.472	0.432	0.084	0.039	0.01	0.314	0.027	0.083
Compound_764	ClCCC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccccc1	0.195	0.221	0.091	0.464	0.066	0.213	0.03	0.945	0.458	0.317	0.263
Compound_765	O=C[C@H](CC1CC1)C	0.892	0.154	0.252	0.437	0.043	0.123	0.991	0.508	0.548	0.997	0.87
Compound_766	N[C@H]([C@@H](O)C)Cc1ccccc1	0.06	0.155	0.054	0.364	0.002	0.031	0.004	0.093	0.231	0.008	0.014
Compound_767	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.832	0.638	0.402	0.566	0.206	0.585	0.008	0.11	0.462	0.16	0.463
Compound_768	OC(=O)[C@H](c1ccc(c(c1)Cl)O)N	0.062	0.231	0.346	0.305	0.647	0.295	0.004	0.03	0.197	0.094	0.428
Compound_769	OC(=O)[C@H]([C@H](c1c[nH]c2c1cccc2)O)N	0.148	0.514	0.564	0.2	0.293	0.591	0.018	0.126	0.092	0.003	0.64
Compound_770	OC[C@@]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O)(O)C	0.72	0.403	0.034	0.505	0.312	0.448	0.022	0.014	0.296	0.017	0.522
Compound_771	OC[C@@]([C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O)(OP(=O)(O)O)C	0.722	0.403	0.01	0.496	0.604	0.519	0.022	0.012	0.288	0.017	0.436
Compound_772	OC[C@]1(C)O[P@](=O)(O)O[P@](=O)(OC[C@H]1O)O	0.416	0.422	0.002	0.352	0.06	0.273	0.196	0.004	0.335	0.466	0.476
Compound_773	O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@H](CS(=O)(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	0.685	0.539	0.003	0.326	0.599	0.629	0.092	0.002	0.405	0.199	0.521
Compound_774	CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O	0.172	0.517	0.189	0.407	0.1	0.155	0.098	0.086	0.415	0.551	0.164
Compound_775	OC(=O)CCCCC[C@H](C1=C(C)C(=O)C(=C(C1=O)C)C)c1ccccc1	0.569	0.648	0.401	0.242	0.205	0.291	0.291	0.924	0.099	0.967	0.311
Compound_776	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)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_777	CN[C@@H](Cc1ccccc1)C	0.023	0.121	0.333	0.257	0.004	0.068	0.003	0.011	0.379	0.245	0.017
Compound_778	CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCO2)C(=O)O	0.541	0.71	0.658	0.591	0.804	0.684	0.986	0.501	0.552	0.165	0.759
Compound_779	CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C	0.444	0.719	0.795	0.642	0.86	0.724	0.899	0.775	0.57	0.042	0.83
Compound_780	O=C(NCCSC(=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	0.706	0.659	0.012	0.331	0.387	0.635	0.027	0.171	0.404	0.031	0.341
Compound_781	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O	0.716	0.518	0.008	0.326	0.659	0.562	0.067	0.003	0.368	0.241	0.493
Compound_782	OC[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)O	0.72	0.341	0.026	0.449	0.38	0.446	0.03	0.005	0.236	0.014	0.546
Compound_783	C[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	0.699	0.689	0.01	0.382	0.383	0.635	0.016	0.155	0.396	0.43	0.412
Compound_784	O=C(NCCSC(=O)[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	0.695	0.719	0.006	0.309	0.419	0.639	0.027	0.156	0.396	0.481	0.43
Compound_785	O=C(NCCSC(=O)C(=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	0.716	0.709	0.004	0.392	0.378	0.635	0.042	0.169	0.393	0.522	0.452
Compound_786	CCCCCC(=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	0.68	0.739	0.01	0.442	0.357	0.635	0.014	0.161	0.395	0.529	0.48
Compound_787	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C	0.526	0.358	0.004	0.488	0.744	0.652	0.635	0.667	0.359	0.097	0.726
Compound_788	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O	0.563	0.406	0.05	0.537	0.744	0.652	0.635	0.787	0.36	0.038	0.61
Compound_789	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC=CCCCCCCCC)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_790	O=C1Nc2c(/C/1=C/Nc1ccc3c(c1)CS(=O)(=O)C3)cc(cc2)c1ocnc1	0.471	0.734	0.967	0.567	0.551	0.64	0.914	0.623	0.699	0.41	0.567
Compound_791	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1n[nH]c2c1ncnc2O	0.593	0.649	0.953	0.506	0.594	0.648	0.017	0.409	0.457	0.059	0.737
Compound_792	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CC[C@H]1CNc2c(C1)c(O)nc(n2)N	0.491	0.467	0.014	0.163	0.563	0.606	0.145	0.318	0.36	0.612	0.634
Compound_793	Nc1ccc2c(c1)c(=O)[nH][nH]c2=O	0.495	0.695	0.969	0.601	0.257	0.611	0.937	0.571	0.836	0.083	0.55
Compound_794	Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)C	0.279	0.702	0.977	0.692	0.486	0.771	0.012	0.988	0.665	0.23	0.622
Compound_795	COc1cc(ccc1OC)c1nn(c2c1c(N)ncn2)C1CCC1	0.317	0.636	0.968	0.704	0.602	0.656	0.06	0.916	0.59	0.013	0.384
Compound_796	COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1ccccn1)S(=O)(=O)CC	0.371	0.559	0.879	0.694	0.576	0.649	0.998	0.684	0.398	0.143	0.243
Compound_797	O=C(c1cccc(c1)C(F)(F)F)Nc1ccc(c(c1)Nc1ncccc1c1ccncn1)C	0.556	0.608	0.999	0.836	0.657	0.65	0.864	0.848	0.668	0.014	0.43
Compound_798	CCCCC[C@@H](C=C[C@H]1[C@H](O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O	0.967	0.704	0.205	0.114	0.885	0.707	0.448	0.473	0.22	0.976	0.07
Compound_799	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_800	Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O	0.734	0.451	0.424	0.688	0.662	0.646	0.974	0.976	0.419	0.997	0.75
Compound_801	Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)N1CCOCC1	0.277	0.529	0.809	0.497	0.751	0.67	0.314	0.689	0.442	0.56	0.788
Compound_802	C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)c(=O)nc([nH]2)N	0.361	0.47	0.485	0.214	0.5	0.499	0.642	0.609	0.374	0.02	0.606
Compound_803	O=C(c1cccnc1)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C	0.555	0.711	0.996	0.67	0.629	0.58	0.486	0.621	0.497	0.024	0.691
Compound_804	COc1ccc(c(c1)c1nc2c([nH]1)ccc(c2)C(=N)N)O	0.545	0.737	0.995	0.623	0.7	0.705	0.139	0.791	0.413	0.164	0.745
Compound_805	Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)C(C)(C)C	0.341	0.53	0.838	0.502	0.775	0.707	0.243	0.85	0.666	0.819	0.77
Compound_806	Clc1cc(Cl)c2c(c1)nc(cc2O)C(=O)O	0.775	0.573	0.834	0.422	0.951	0.451	0.942	0.722	0.625	0.638	0.942
Compound_807	CCCCCCCC(=O)OC[C@H](CO)O	0.883	0.261	0.047	0.685	0.094	0.059	0.344	0.033	0.058	0.951	0.087
Compound_808	CCCCCCCCCCCCCCCC(=O)NCC(=O)O	0.037	0.068	0.018	0.241	0.058	0.031	0.166	0.027	0.224	0.015	0.039
Compound_809	N[C@H]1CCc2c([C@@H]1O)cccc2	0.05	0.518	0.222	0.327	0.015	0.068	0.009	0.023	0.149	0.1	0.46
Compound_810	CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)OC	0.307	0.638	0.956	0.604	0.794	0.649	0.495	0.637	0.596	0.12	0.941
Compound_811	O=C(NC1CCCCC1)NCCCC(=O)O	0.027	0.263	0.048	0.145	0.085	0.048	0.0	0.023	0.374	0.003	0.062
Compound_812	CCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)C)CO)O	0.276	0.196	0.019	0.433	0.179	0.31	0.008	0.369	0.638	0.049	0.048
Compound_813	CN(c1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br)C	0.386	0.706	0.297	0.456	0.648	0.652	0.117	0.217	0.491	0.945	0.486
Compound_814	CCC=CCC=CCC=CCC=CC=C[C@@H](CCCC(=O)O)O	0.596	0.07	0.231	0.153	0.623	0.085	0.829	0.537	0.106	0.612	0.078
Compound_815	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)C)CO[P@](=O)(OCC[N+](C)(C)C)O	0.805	0.187	0.002	0.511	0.187	0.114	0.566	0.011	0.448	0.042	0.384
Compound_816	CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)(OCC[N+](C)(C)C)O)O	0.643	0.267	0.001	0.45	0.141	0.217	0.109	0.009	0.418	0.035	0.361
Compound_817	Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)S(=O)(=O)N)C	0.143	0.441	0.002	0.146	0.207	0.572	0.104	0.01	0.259	0.364	0.223
Compound_818	NCCNC(=O)Nc1c[n+](n(c1N)C)CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)C(=NOC(C(=O)O)(C)C)c1nsc(n1)N	0.61	0.398	0.001	0.229	0.437	0.483	0.038	0.057	0.18	0.088	0.428
Compound_819	COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O	0.893	0.659	0.935	0.619	0.689	0.717	0.133	0.014	0.398	0.953	0.588
Compound_820	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N	0.437	0.179	0.018	0.188	0.236	0.508	0.003	0.177	0.382	0.044	0.348
Compound_821	O=CN1[C@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N	0.437	0.179	0.018	0.188	0.236	0.508	0.003	0.177	0.382	0.044	0.348
Compound_822	COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1	0.053	0.452	0.692	0.357	0.749	0.666	0.056	0.116	0.95	0.005	0.418
Compound_823	NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O	0.089	0.386	0.007	0.221	0.074	0.335	0.004	0.055	0.379	0.006	0.562
Compound_824	Clc1ccc(cc1)C(=O)N[C@H](C(=O)O)Cc1cc(=O)[nH]c2c1cccc2	0.438	0.579	0.225	0.228	0.665	0.668	0.976	0.184	0.192	0.32	0.296
Compound_825	CC[C@H]1OC(=O)[C@H](C)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)N2)C)C)(C)OC/C=C/c1cnc2c(c1)cccc2	0.546	0.77	0.331	0.283	0.407	0.734	0.185	0.216	0.406	0.6	0.746
Compound_826	Brc1cccc(c1)C(=O)N/N=C/c1cc(Br)c(c(c1O)Br)O	0.829	0.656	0.897	0.552	0.69	0.73	0.072	0.276	0.4	0.967	0.63
Compound_827	Nc1nc(O)c2c(n1)[nH]cc2CCc1ccc(cc1)C(=O)N[C@H](C(=O)O)CCc1[nH]nnn1	0.544	0.495	0.153	0.274	0.667	0.653	0.942	0.175	0.242	0.38	0.576
Compound_828	Brc1[nH]c(=O)c2c(n1)[nH]cn2	0.1	0.412	0.09	0.374	0.171	0.737	0.002	0.171	0.502	0.297	0.144
Compound_829	CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c1c2cccc1	0.448	0.466	0.378	0.604	0.95	0.876	0.944	0.79	0.511	0.065	0.19
Compound_830	CC(=N)N1CCC(CC1)Oc1ccc2c(c1)n(Cc1ccc3c(c1)cc(cc3)C(=N)N)c(n2)C	0.321	0.558	0.381	0.559	0.761	0.801	0.972	0.876	0.715	0.036	0.258
Compound_831	CNS(=O)(=O)c1ccc(cc1)NC=C1C(=O)Nc2c1cccc2	0.35	0.711	0.057	0.248	0.15	0.278	0.758	0.232	0.198	0.298	0.393
Compound_832	CNS(=O)(=O)Cc1ccc(cc1)NN=C1C(=O)Nc2c1c1scnc1cc2	0.731	0.522	0.956	0.501	0.53	0.677	0.976	0.615	0.444	0.014	0.284
Compound_833	O=C1Nc2c(/C/1=C/Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)cccc2	0.364	0.651	0.054	0.152	0.275	0.623	0.746	0.051	0.217	0.052	0.19
Compound_834	Nc1ncccc1NCc1cccc(c1)c1cccnc1	0.452	0.677	0.926	0.741	0.171	0.87	0.079	0.441	0.704	0.061	0.579
Compound_835	Nc1ncccc1NCc1ccccc1	0.232	0.652	0.851	0.525	0.064	0.583	0.001	0.532	0.798	0.064	0.407
Compound_836	CN(C(=O)CCN1Cc2cc(ccc2N=C1N)C(=O)c1ccccc1)C1CCCCC1	0.489	0.538	0.066	0.471	0.353	0.935	0.644	0.049	0.502	0.025	0.142
Compound_837	OC(=O)/C(=C/c1ccc(cc1)Oc1ccccc1Br)/NC(=O)c1ccccc1	0.639	0.546	0.248	0.409	0.638	0.751	0.839	0.291	0.409	0.925	0.762
Compound_838	CC(C[C@@H](C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(=O)O)O)C	0.015	0.113	0.013	0.124	0.055	0.21	0.001	0.187	0.381	0.013	0.029
Compound_839	O=c1[nH]c(=O)n(cc1C)[C@H]1C[C@@H]([C@H](O1)COP(=O)(O)O)OP(=O)(O)O	0.334	0.371	0.04	0.227	0.068	0.435	0.069	0.002	0.345	0.072	0.391
Compound_840	O=C(O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)CCC(=O)O	0.609	0.888	0.009	0.25	0.845	0.908	0.022	0.682	0.393	0.92	0.456
Compound_841	Nc1cccc(n1)CCc1ccc2c(c1)[nH]cc2	0.15	0.697	0.871	0.46	0.273	0.749	0.022	0.773	0.813	0.186	0.311
Compound_842	COc1cccc(c1)c1cccc(c1)CCc1cccc(n1)N	0.134	0.6	0.738	0.752	0.703	0.881	0.32	0.922	0.381	0.047	0.239
Compound_843	COc1cncc(c1)c1cccc(c1)CNc1cccnc1N	0.342	0.638	0.966	0.754	0.117	0.445	0.032	0.31	0.498	0.207	0.778
Compound_844	Nc1ncccc1NCc1cccc(c1)c1ccc2c(c1)[nH]cc2	0.379	0.709	0.988	0.604	0.437	0.77	0.951	0.542	0.794	0.154	0.674
Compound_845	OC(=O)CN1C(=O)c2c(S1(=O)=O)c(cc1c2cccc1)C(=O)O	0.299	0.453	0.442	0.359	0.215	0.637	0.189	0.476	0.393	0.122	0.14
Compound_846	OC(=O)COC(=O)c1cc2ccccc2c2c1S(=O)(=O)N(C2=O)CC(=O)O	0.402	0.513	0.477	0.3	0.196	0.661	0.81	0.45	0.398	0.275	0.193
Compound_847	COc1cccc(c1)c1cccc(c1)[C@]1(C)CC(=O)N(C(=N1)N)C	0.189	0.596	0.162	0.69	0.056	0.811	0.407	0.122	0.292	0.062	0.24
Compound_848	COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=N1)N)C	0.112	0.505	0.06	0.658	0.059	0.75	0.352	0.338	0.273	0.103	0.144
Compound_849	COc1cccc(c1)c1nc2c([nH]1)cccc2C(=O)N	0.242	0.775	0.956	0.538	0.506	0.724	0.233	0.068	0.296	0.142	0.747
Compound_850	CC(=CCCC(=O)OCC=C(CCC=C(C)C)C)CCC=C(CCC=C(C)C)C	0.753	0.021	0.711	0.58	0.39	0.098	0.997	0.972	0.403	0.999	0.94
Compound_851	COc1cc(C=Cc2nc3c(n2C)c(=O)n(c(=O)n3CC)CC)ccc1OC	0.505	0.622	0.229	0.464	0.23	0.422	0.008	0.195	0.482	0.458	0.444
Compound_852	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)N(=O)=O	0.877	0.91	0.356	0.601	0.876	0.904	0.53	0.93	0.373	0.43	0.918
Compound_853	CN(c1ccc2c(c1)nn(c2C)C)c1ccnc(n1)Nc1ccc(c(c1)S(=O)(=O)N)C	0.952	0.462	0.575	0.282	0.608	0.898	0.982	0.327	0.95	0.311	0.918
Compound_854	FC(c1ccc(cc1)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1)(F)F	0.666	0.615	0.516	0.659	0.649	0.634	0.838	0.948	0.412	0.238	0.343
Compound_855	NCCCN([C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C	0.486	0.542	0.575	0.417	0.275	0.958	0.94	0.725	0.394	0.032	0.046
Compound_856	CSC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1ncnc2N	0.166	0.601	0.032	0.194	0.196	0.701	0.002	0.174	0.261	0.424	0.661
Compound_857	Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)c1ccc2c(c1)[nH]cc2	0.479	0.661	0.988	0.578	0.669	0.664	0.926	0.89	0.72	0.149	0.914
Compound_858	N#CN/C(=N\c1cccc(c1)C(=CCCCC(=O)O)c1cccnc1)/NC(C)(C)C	0.41	0.591	0.114	0.274	0.079	0.404	0.072	0.077	0.228	0.036	0.208
Compound_859	O=Cc1cnc2n1CCc1c(C2=C2CCN(CC2)C)cccc1	0.318	0.801	0.085	0.17	0.285	0.404	0.005	0.071	0.664	0.062	0.067
Compound_860	COC(=O)Nc1[nH]c2c(n1)ccc(c2)Sc1ccc(cc1)NC(=O)[C@@H](N)C	0.304	0.622	0.876	0.557	0.6	0.675	0.186	0.185	0.393	0.642	0.921
Compound_861	Cc1cccc(c1)/C=N/Nc1nc(OCCc2ccccn2)nc(c1)N1CCOCC1	0.427	0.648	0.744	0.429	0.311	0.597	0.7	0.324	0.406	0.046	0.241
Compound_862	CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(=O)N	0.024	0.446	0.011	0.4	0.183	0.016	0.163	0.921	0.183	0.642	0.366
Compound_863	NCCCC(=O)Nc1ccc(cc1)OCc1ccccc1	0.246	0.562	0.495	0.427	0.618	0.861	0.008	0.024	0.264	0.002	0.133
Compound_864	NCC(=O)Nc1ccc(cc1)OCc1ccccc1	0.118	0.615	0.737	0.507	0.54	0.835	0.006	0.013	0.35	0.017	0.527
Compound_865	COc1ccc(cc1Nc1ncc(o1)c1cccc(c1)c1cccnc1)S(=O)(=O)NCC1CC1	0.381	0.458	0.108	0.337	0.568	0.648	0.998	0.186	0.344	0.105	0.235
Compound_866	OC(=O)[C@H]([C@@H](C(=O)O)Cc1ccccc1)Cc1ccc2c(c1)OCO2	0.766	0.496	0.681	0.273	0.573	0.686	0.996	0.143	0.354	0.424	0.903
Compound_867	C[C@@H](C(=O)O)NC(=O)[C@@H](C[P@](=O)([C@@H](N)C)O)Cc1ccc(cc1)c1ccccc1	0.133	0.484	0.001	0.285	0.568	0.387	0.723	0.133	0.377	0.018	0.107
Compound_868	OC(=O)COc1cc(F)ccc1C(=O)NCc1sc2c(n1)c(F)c(cc2F)F	0.451	0.432	0.947	0.396	0.624	0.714	0.599	0.902	0.428	0.337	0.746
Compound_869	NCc1cccc(c1)C1CCN(CC1)C(=O)c1cncc(c1)CCc1ccccc1	0.304	0.507	0.12	0.458	0.04	0.362	0.399	0.046	0.317	0.003	0.157
Compound_870	CCCn1c(nc(c1c1ccnc(n1)NC1CC1)c1ccc(c(c1)Cl)Cl)C1CCN(CC1)C	0.375	0.469	0.903	0.464	0.525	0.749	0.78	0.541	0.566	0.923	0.358
Compound_871	OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)CCc1ccccc1	0.413	0.533	0.992	0.563	0.526	0.537	0.964	0.582	0.15	0.015	0.483
Compound_872	OC[C@H]1O[C@H](Oc2c[nH]c3c2c(Cl)c(cc3)Br)[C@H]([C@H]([C@@H]1O)O)O	0.533	0.452	0.964	0.466	0.684	0.654	0.01	0.841	0.529	0.854	0.905
Compound_873	OC(=O)CCCCCn1c(cc2c1ccc(c2)OCc1c(Cl)cccc1Cl)C(=O)O	0.498	0.611	0.902	0.481	0.934	0.809	0.652	0.332	0.096	0.979	0.802
Compound_874	OC(=O)CC1=C(C)C(=Cc2ccc(cc2)S(=O)(=O)C)c2c1cc(F)cc2	0.053	0.665	0.391	0.197	0.649	0.294	0.112	0.597	0.372	0.981	0.393
Compound_875	SC[C@H]([C@H](CS)O)O	0.359	0.195	0.051	0.383	0.196	0.2	0.87	0.038	0.65	0.222	0.232
Compound_876	Nc1ccc2c(c1)c(N)nc(n2)N	0.635	0.816	0.96	0.635	0.434	0.811	0.018	0.846	0.939	0.867	0.819
Compound_877	Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CCC2)O	0.487	0.689	0.19	0.784	0.991	0.929	0.183	0.968	0.157	0.874	0.868
Compound_878	Oc1c(cccc1c1nc2c([nH]1)cc(cc2)C(=N)N)OC1CCCC1	0.607	0.614	0.738	0.626	0.712	0.679	0.182	0.912	0.268	0.5	0.698
Compound_879	COc1cccc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C	0.652	0.666	0.856	0.341	0.569	0.877	0.876	0.223	0.338	0.4	0.213
Compound_880	Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F	0.366	0.351	0.015	0.194	0.407	0.556	0.022	0.132	0.316	0.332	0.72
Compound_881	Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1C(=O)O)Oc1ncccn1	0.742	0.547	0.91	0.57	0.756	0.745	0.964	0.667	0.45	0.32	0.654
Compound_882	Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)cc[nH]2	0.525	0.621	1.0	0.686	0.481	0.683	0.931	0.917	0.428	0.75	0.483
Compound_883	N[C@H](C(=O)O)CC1CCCCC1	0.039	0.06	0.021	0.159	0.04	0.015	0.001	0.011	0.067	0.004	0.01
Compound_884	CC(=O)/C=C/c1cn(c2c1cccc2)C	0.765	0.611	0.885	0.67	0.111	0.272	0.156	0.638	0.968	0.826	0.672
Compound_885	OC(=O)CCc1c(C)[nH]c(c1C)/C=C\1/C(=O)Nc2c1cccc2	0.615	0.708	0.254	0.305	0.51	0.667	0.956	0.053	0.409	0.08	0.442
Compound_886	O=C1Nc2c(/C/1=C\1/Nc3c(C1=O)cccc3)cc(cc2)S(=O)(=O)O	0.535	0.699	0.792	0.371	0.612	0.597	0.324	0.06	0.433	0.271	0.365
Compound_887	CCCC[S@](=O)(=N)CC[C@@H](C(=O)O)N	0.03	0.099	0.014	0.184	0.16	0.009	0.0	0.016	0.331	0.008	0.313
Compound_888	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COS(=O)(=O)N	0.745	0.541	0.089	0.523	0.09	0.223	0.005	0.168	0.329	0.02	0.589
Compound_889	O=C1Nc2c(C1=Cc1[nH]c(cc1C)C)cccc2	0.497	0.65	0.745	0.482	0.403	0.683	0.929	0.279	0.818	0.824	0.963
Compound_890	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1	0.042	0.457	0.002	0.578	0.492	0.193	0.021	0.041	0.305	0.008	0.095
Compound_891	CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC	0.403	0.18	0.004	0.346	0.17	0.062	0.004	0.002	0.273	0.015	0.104
Compound_892	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O	0.345	0.556	0.004	0.285	0.094	0.169	0.001	0.046	0.043	0.145	0.516
Compound_893	NC(=O)NCCC[C@@H](C(=O)O)NC(=O)C	0.003	0.046	0.003	0.084	0.037	0.002	0.002	0.018	0.313	0.002	0.016
Compound_894	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)O)OP(=O)(O)O	0.447	0.225	0.005	0.303	0.527	0.456	0.074	0.005	0.336	0.15	0.246
Compound_895	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C\CCCC(=O)O)/O2)O	0.911	0.603	0.066	0.147	0.929	0.728	0.91	0.326	0.223	0.99	0.14
Compound_896	SCC/N=C(/CC/N=C(/[C@@H](C(COP(=O)(O)O)(C)C)O)\O)\O	0.204	0.189	0.034	0.373	0.187	0.292	0.346	0.027	0.502	0.036	0.133
Compound_897	O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1	0.981	1.0	0.089	0.815	0.966	0.882	0.004	0.997	0.25	0.992	0.367
Compound_898	S=C1NC(=O)C(C(=O)N1)Cc1ccc(o1)c1ccccc1C(F)(F)F	0.222	0.487	0.605	0.547	0.167	0.674	0.847	0.979	0.426	0.023	0.71
Compound_899	COc1c(OC)ccc2c1[C@]13CCN([C@@H](C2)[C@]3(O)CC[C@H](C1)O)C	0.355	0.808	0.009	0.138	0.248	0.151	0.039	0.044	0.042	0.421	0.551
Compound_900	O=Cc1c(COP(=O)(O)O)c[n+](c(c1O)C)C	0.257	0.452	0.007	0.342	0.09	0.395	0.061	0.002	0.464	0.007	0.404
Compound_901	O=C1NN=C([C@@H](C1)C)c1ccc(cc1)NC1=C(Cc2cccc(c2)I)C(=O)CCC1	0.5	0.62	0.744	0.397	0.683	0.665	0.985	0.268	0.285	0.008	0.369
Compound_902	Cc1ccc(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.404	0.589	0.028	0.312	0.085	0.569	0.0	0.169	0.452	0.071	0.106
Compound_903	CCCO[P@](=O)(OP(=O)(O)O)O	0.78	0.062	0.031	0.3	0.074	0.196	0.964	0.008	0.52	0.059	0.213
Compound_904	Cc1nc(C)c(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.317	0.599	0.022	0.275	0.077	0.578	0.0	0.057	0.416	0.312	0.129
Compound_905	CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(cc1)C	0.384	0.49	0.049	0.327	0.403	0.3	0.139	0.11	0.406	0.294	0.122
Compound_906	COC(=O)[C@H](Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C	0.286	0.561	0.02	0.187	0.174	0.367	0.505	0.567	0.384	0.019	0.108
Compound_907	COC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N	0.476	0.553	0.392	0.268	0.234	0.628	0.544	0.967	0.332	0.19	0.114
Compound_908	CCO[P@](=O)(OP(=O)(O)O)O	0.824	0.099	0.129	0.271	0.06	0.184	0.583	0.006	0.411	0.18	0.198
Compound_909	O=CC(=O)/C=C/[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C	0.345	0.621	0.731	0.435	0.06	0.831	0.067	0.829	0.517	0.655	0.396
Compound_910	OC(=O)CC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.196	0.495	0.02	0.111	0.108	0.276	0.002	0.016	0.387	0.135	0.144
Compound_911	OC(=O)CC[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O	0.196	0.495	0.02	0.111	0.108	0.276	0.002	0.016	0.387	0.135	0.144
Compound_912	NCC[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)NN(=O)=O)N	0.1	0.117	0.002	0.199	0.129	0.702	0.0	0.094	0.185	0.093	0.42
Compound_913	COc1c(F)c(F)c(c(c1F)F)C(=O)N	0.734	0.389	0.515	0.371	0.102	0.63	0.724	0.09	0.39	0.239	0.117
Compound_914	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@@H]1[C@@H](O)c2ccccc2c2c1cccc2)CC[C@@H](C(=O)O)N	0.197	0.475	0.036	0.408	0.5	0.529	0.022	0.176	0.187	0.066	0.171
Compound_915	C[C@@H]1C[C@H](O)[C@H]([C@H](O1)O)O	0.606	0.17	0.027	0.518	0.027	0.197	0.047	0.448	0.269	0.209	-0.005
Compound_916	OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1	0.435	0.533	0.089	0.289	0.12	0.773	0.268	0.769	0.494	0.526	0.426
Compound_917	OC(=O)[C@H](Cc1cncn1P(=O)(O)O)N	0.074	0.24	0.097	0.322	0.303	0.369	0.001	0.024	0.051	0.004	0.131
Compound_918	Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)C(=O)c1ccccc1O	0.399	0.622	0.14	0.431	0.791	0.863	0.937	0.153	0.401	0.172	0.229
Compound_919	O=Cc1ccccc1OP(=O)(O)O	0.488	0.153	0.186	0.319	0.068	0.082	0.817	0.001	0.769	0.223	0.484
Compound_920	c1nc2c([nH]1)c1nccn1cn2	0.415	0.601	0.276	0.339	0.488	0.677	0.011	0.272	0.634	0.687	0.463
Compound_921	O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@](=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O	0.731	0.351	0.013	0.288	0.584	0.555	0.125	0.006	0.254	0.046	0.434
Compound_922	N[C@H](C(=O)O)COS(=O)(=O)Cc1ccccc1	0.149	0.206	0.037	0.218	0.026	0.109	0.011	0.034	0.238	0.011	0.373
Compound_923	n1ccc(cc1)c1cc(nnc1c1ccc2c(c1)cccc2)N1CCN[C@H](C1)Cc1ccccc1	0.122	0.558	0.102	0.447	0.391	0.724	0.858	0.217	0.766	0.009	0.094
Compound_924	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1c(=O)[nH]c2c1nc(N)[nH]c2=O	0.578	0.488	0.011	0.374	0.163	0.361	0.005	0.006	0.158	0.024	0.438
Compound_925	O=C1[C@@H](CCCC[C@H]1Cc1ccc(cc1)C(=N)N)Cc1ccc(cc1)C(=N)N	0.8	0.48	0.11	0.527	0.2	0.855	0.729	0.856	0.644	0.887	0.186
Compound_926	Clc1ccc2c(c1)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c1cc2c([nH]1)ccc(c2)Cl	0.632	0.477	0.633	0.291	0.756	0.699	0.992	0.351	0.529	0.598	0.789
Compound_927	CC(=CCCN([C@@H]1CCC(=CC1)C)C)C	0.52	0.302	0.088	0.175	0.056	0.389	0.003	0.122	0.579	0.052	0.307
Compound_928	COc1cc(cc(c1OC)OC)N(Cc1cnc2c(c1C)c(N)nc(n2)N)C	0.387	0.482	0.925	0.476	0.5	0.608	0.082	0.532	0.896	0.091	0.878
Compound_929	OCC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)CCc1ccccc1	0.423	0.53	0.02	0.363	0.055	0.517	0.281	0.295	0.422	0.672	0.517
Compound_930	CCCCCC[C@H](NC=O)C	0.223	0.006	0.096	0.296	0.023	0.454	0.006	0.426	0.67	0.95	0.153
Compound_931	OC[C@H]([C@@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCCOP(=O)(O)O)O)O)O	0.551	0.478	0.01	0.255	0.212	0.271	0.009	0.002	0.154	0.025	0.266
Compound_932	CCNc1nc(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)nc(n1)NC(C)C	0.301	0.28	0.068	0.286	0.216	0.232	0.0	0.024	0.316	0.637	0.418
Compound_933	OC(=O)[C@H]([C@@H](C(=O)O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2	0.78	0.532	0.667	0.266	0.748	0.67	0.996	0.202	0.351	0.894	0.895
Compound_934	Oc1ccc(c2c1c(=O)c1c(o2)cccc1O)N(=O)=O	0.844	0.845	0.973	0.603	0.948	0.833	0.995	0.995	0.638	0.993	0.956
Compound_935	Nc1ncnc2c1ncn2[C@H]1CC[C@H](O1)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O	0.911	0.676	0.064	0.445	0.166	0.59	0.007	0.071	0.456	0.22	0.375
Compound_936	Fc1ccc(cc1)c1c(c2ccncc2)n(c2c1nccc2)O	0.63	0.614	0.933	0.742	0.803	0.685	0.925	0.891	0.894	0.597	0.854
Compound_937	O=c1[nH]c(=O)n(cc1C)[C@@H]1C[C@H]2[C@@H](O1)CO[C@](O2)(c1ccccc1)P(=O)(O)O	0.494	0.571	0.076	0.248	0.189	0.295	0.135	0.002	0.406	0.039	0.366
Compound_938	OC1=Nc2c(NC1(C)C)nc([nH]c2=O)N	0.183	0.508	0.116	0.323	0.156	0.687	0.002	0.024	0.182	0.001	0.198
Compound_939	OC[C@H]([C@H]([C@H](Cn1c2[nH]c(=O)[nH]c(=O)c2n(c1=O)CCCOP(=O)(O)O)O)O)O	0.524	0.478	0.019	0.269	0.212	0.271	0.009	0.001	0.154	0.021	0.274
Compound_940	OC(=O)C[C@@H](C(=O)N)NC(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)Cc1ccccc1	0.261	0.448	0.003	0.176	0.119	0.045	0.098	0.01	0.348	0.264	0.115
Compound_941	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(I)c(nc1=O)O	0.825	0.368	0.002	0.346	0.358	0.42	0.032	0.009	0.211	0.14	0.546
Compound_942	OC(=O)/C(=N\Cc1c(cnc(c1O)C)COP(=O)(O)O)/C=C/CP(=O)(O)O	0.368	0.494	0.045	0.228	0.34	0.603	0.001	0.563	0.424	0.046	0.151
Compound_943	C=CCN(CCCCCCOc1ccc2c(c1)occ2c1ccc(cc1)Br)C	0.215	0.6	0.692	0.459	0.384	0.666	0.363	0.775	0.25	0.366	0.677
Compound_944	OC(=O)[C@H](CCCCN[C@@H](C(=O)O)C)N	0.016	0.081	0.009	0.121	0.036	0.001	0.0	0.004	0.07	0.001	0.026
Compound_945	OC[C@H]1N/C(=N/O)/[C@@H]([C@H]([C@@H]1O)O)O	0.033	0.432	0.074	0.45	0.013	0.056	0.0	0.156	0.32	0.008	0.243
Compound_946	CCCn1c(nc(c1c1ccnc(n1)NC1CCCCC1)c1ccc(c(c1)Cl)Cl)C1CCNCC1	0.401	0.566	0.928	0.577	0.492	0.754	0.914	0.739	0.461	0.298	0.207
Compound_947	COc1ccc(cc1)Oc1cccc2c1c(N)nc(n2)N	0.46	0.656	0.901	0.649	0.923	0.755	0.548	0.687	0.688	0.491	0.902
Compound_948	CN(CCCOc1cc(=O)sc2c1cccc2)C	0.457	0.59	0.053	0.323	0.119	0.954	0.028	0.15	0.289	0.05	0.558
Compound_949	BrC[C@](CCO[P@](=O)(OP(=O)(O)O)O)(O)C	0.707	0.249	0.008	0.378	0.197	0.389	0.887	0.207	0.28	0.845	0.431
Compound_950	O=CCN1C(=O)C(=N[C@]1(O)[C@H]([C@H](O)C)N)CC(C)C	0.122	0.272	0.19	0.304	0.026	0.248	0.001	0.21	0.194	0.115	0.5
Compound_951	Clc1cnc(nc1c1ccc(cc1)C(N)(C)C)Nc1ccc(cc1)CCN1CCOCC1	0.303	0.478	0.842	0.436	0.671	0.724	0.939	0.721	0.357	0.036	0.514
Compound_952	O=C/C=C(/Nc1cc(C[C@@H](C(=O)O)N)c(cc1O)O)\COc1ccc2c(c1)cccc2	0.602	0.69	0.839	0.503	0.911	0.771	0.229	0.957	0.419	0.062	0.727
Compound_953	OC(=O)C(=COP(=O)=O)c1ccccc1	0.562	0.418	0.523	0.23	0.142	0.045	0.991	0.178	0.72	0.975	0.37
Compound_954	Oc1cc(O)c2c(c1)C(=O)C(=CC2=O)O	0.648	0.605	0.91	0.635	0.57	0.898	0.704	0.958	0.518	0.6	0.902
Compound_955	O=C/C=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_956	CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O	0.596	0.482	0.012	0.248	0.181	0.432	0.046	0.004	0.518	0.062	0.448
Compound_957	ONC(=O)CCCCCCNC(=O)c1ccc(cc1)N(C)C	0.238	0.527	0.886	0.288	0.079	0.802	0.013	0.069	0.43	0.003	0.77
Compound_958	O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(OP(=O)(O)O)O	0.408	0.398	0.068	0.222	0.172	0.442	0.048	0.027	0.449	0.019	0.425
Compound_959	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@@H](N1CCCC1)C	0.439	0.626	0.256	0.462	0.879	0.666	0.016	0.301	0.215	0.881	0.881
Compound_960	CCCC[C@@H](C(=O)O)CN(C=O)O	0.154	0.049	0.016	0.192	0.034	0.234	0.052	0.488	0.134	0.326	0.557
Compound_961	O=C(c1ccccc1)Nc1[nH]nc(c1)C1CC1	0.67	0.554	0.252	0.365	0.469	0.702	0.051	0.182	0.646	0.087	0.388
Compound_962	OC[C@H]1O[C@H](O)[C@@H](C[C@@H]1O)N	0.048	0.41	0.004	0.321	0.011	0.112	0.001	0.138	0.084	0.017	0.036
Compound_963	SC[C@H](C(=O)N=C(c1ccc(s1)Cn1cnnn1)C(=O)O)CCc1ccccc1	0.467	0.525	0.79	0.367	0.316	0.743	0.959	0.505	0.562	0.004	0.081
Compound_964	CCCCCO[P@](=O)(OP(=O)(O)O)O	0.845	0.085	0.021	0.377	0.049	0.21	0.982	0.029	0.559	0.213	0.329
Compound_965	NC(=N)NCCC[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@@H](N[C@@H](C(=O)O)C)CCc1ccccc1	0.355	0.596	0.104	0.385	0.248	0.806	0.442	0.066	0.306	0.066	0.064
Compound_966	BrCC(=O)NCCC(=O)N[C@H](C(=O)NCCc1ccc(cc1)NC(=O)C(=O)O)CO	0.415	0.482	0.079	0.539	0.661	0.464	0.002	0.41	0.306	0.156	0.383
Compound_967	OCN1[C@@H](CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)C=Nc2c1c(=O)[nH]c(n2)N	0.487	0.26	0.028	0.277	0.223	0.702	0.013	0.336	0.374	0.094	0.238
Compound_968	Cc1ncc(c(c1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)O)O	0.336	0.609	0.051	0.263	0.071	0.561	0.001	0.039	0.429	0.044	0.138
Compound_969	OC[C@H](n1cnc(c1)C(=O)N)CCn1ccc2c1cc(cc2)NC(=O)NCc1ccccc1	0.489	0.503	0.995	0.654	0.518	0.541	0.96	0.359	0.344	0.007	0.367
Compound_970	Fc1ccc(c(c1)F)c1cc(cc2c1CNC(=O)N2c1c(Cl)cccc1Cl)N1CCNCC1	0.505	0.372	0.178	0.374	0.89	0.714	0.482	0.384	0.425	0.028	0.304
Compound_971	NCC[C@@H]([C@H](CCC(=O)O)CN)CC(=O)O	0.018	0.064	0.029	0.136	0.02	0.007	0.0	0.003	0.026	0.003	0.056
Compound_972	Brc1ccc(cc1)[C@H](NC(=O)c1cc(F)ccc1O)C	0.364	0.624	0.55	0.446	0.2	0.649	0.795	0.241	0.414	0.946	0.678
Compound_973	NCc1nnc2c(c1/N=C/C=C(c1ccccc1)c1ccccc1)cccc2	0.659	0.742	0.942	0.563	0.907	0.703	0.456	0.897	0.733	0.001	0.551
Compound_974	O=c1[nH]c(=O)n(cc1C)[C@H]1C=C[C@H](O1)CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O	0.421	0.398	0.068	0.214	0.172	0.442	0.048	0.027	0.449	0.019	0.425
Compound_975	NC[C@H](C(=O)O)CO	0.017	0.087	0.004	0.093	0.033	0.008	0.0	0.019	0.024	0.001	0.093
Compound_976	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cnc(n2)O)COP(=O)(O)O	0.589	0.625	0.072	0.497	0.423	0.608	0.013	0.008	0.316	0.306	0.556
Compound_977	OC(C[C@@H]1CC(=O)[C@H](C1(C)C)C)O	0.857	0.329	0.052	0.466	0.185	0.29	0.33	0.689	0.103	0.38	0.248
Compound_978	O=CN(CCCP(=O)(O)O)O	0.198	0.057	0.007	0.292	0.451	0.529	0.018	0.012	0.417	0.01	0.456
Compound_979	NCc1ccc(cc1)CNCCC(=O)O	0.009	0.205	0.01	0.175	0.013	0.041	0.001	0.001	0.118	0.0	0.017
Compound_980	Clc1cc(Nc2ccc(cc2)S(=O)(=O)C)n2c(n1)ccn2	0.488	0.527	0.547	0.543	0.454	0.589	0.043	0.673	0.381	0.584	0.335
Compound_981	CSC(=NCCCCCCCCCCCCCC/N=C(/SC)\N)N	0.323	0.114	0.137	0.455	0.138	0.612	0.584	0.338	0.456	0.266	0.235
Compound_982	OC[C@]1(F)O[C@@H](F)[C@H]([C@H]([C@@H]1O)O)O	0.72	0.27	0.038	0.551	0.134	0.148	0.034	0.821	0.329	0.218	0.098
Compound_983	O=C(N1CCCCC1)CSc1nc(cc(=O)[nH]1)C(F)(F)F	0.163	0.376	0.134	0.59	0.483	0.231	0.198	0.928	0.38	0.127	0.597
Compound_984	Cc1ccc(cc1)Cn1cnc(c1)c1cccs1	0.41	0.664	0.459	0.585	0.347	0.824	0.388	0.311	0.874	0.481	0.176
Compound_985	CN(c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(C2)CC(C1)C3)C	0.285	0.523	0.136	0.194	0.441	0.763	0.933	0.675	0.406	0.005	0.185
Compound_986	COc1ccc2c(c1c1cnn(c1)S(=O)(=O)C)cc(cc2)C(=N)N	0.505	0.486	0.851	0.615	0.403	0.761	0.283	0.71	0.525	0.009	0.326
Compound_987	OC(=O)Cn1c(nc(c1O)C)[C@@H](N)C	0.28	0.298	0.108	0.229	0.523	0.59	0.0	0.023	0.199	0.001	0.095
Compound_988	O=Cc1ccccc1O[P@](=O)(OCc1ccccc1)O	0.577	0.689	0.31	0.369	0.27	0.22	0.97	0.005	0.569	0.065	0.432
Compound_989	OCC1=C[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O	0.83	0.39	0.082	0.565	0.146	0.076	0.092	0.786	0.321	0.209	0.111
Compound_990	FC[C@@H](C(=O)O)OP(=O)(O)O	0.437	0.189	0.009	0.422	0.094	0.069	0.638	0.672	0.091	0.038	0.274
Compound_991	O=Cc1ccccc1O[P@](=O)(OCC1CCCCC1)O	0.707	0.546	0.08	0.38	0.284	0.223	0.907	0.004	0.527	0.34	0.401
Compound_992	OC(=O)C[C@@H](C(=O)C)NC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)C(=O)O)O	0.187	0.37	0.002	0.113	0.162	0.506	0.389	0.118	0.398	0.009	0.093
Compound_993	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H](OCc1ccc(cc1)N(=O)=O)O)CC[C@@H](C(=O)O)N	0.26	0.295	0.009	0.381	0.311	0.337	0.001	0.025	0.182	0.168	0.09
Compound_994	Oc1ncnc2c1N=NC2	0.535	0.447	0.953	0.602	0.429	0.574	0.008	0.936	0.577	0.068	0.138
Compound_995	CN(CCO[P@](=O)(OP(=O)(O)O)O)C	0.353	0.095	0.0	0.14	0.034	0.214	0.019	0.02	0.317	0.006	0.188
Compound_996	CCCCC[C@@H](C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O	0.943	0.759	0.078	0.083	0.905	0.443	0.315	0.122	0.058	0.956	0.087
Compound_997	Cc1[nH]c2c(n1)CCN(c1c2cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1	0.64	0.575	0.953	0.667	0.78	0.729	0.998	0.722	0.501	0.077	0.382
Compound_998	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cncn2)COP(=O)(O)O	0.557	0.625	0.279	0.557	0.142	0.289	0.013	0.01	0.316	0.454	0.449
Compound_999	N[C@H](C(=O)O)Cc1c[nH]c(n1)CC[C@H]([N+](C)(C)C)C(=O)N	0.136	0.389	0.011	0.214	0.212	0.699	0.001	0.037	0.167	0.044	0.343
Compound_1000	N[C@H](C(=O)O)CCNC(=O)CCN	0.012	0.086	0.004	0.14	0.021	0.003	0.0	0.005	0.306	0.001	0.057