Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC1CCC(CC1)C(C)C	0.99	0.099	0.161	0.432	0.142	0.032	0.912	0.448	0.751	0.996	0.235
Compound_2	O=C(c1cc(N(=O)=O)c2c(c1O)cccc2)Oc1ccccc1	0.856	0.874	0.439	0.655	0.974	0.94	0.994	0.966	0.465	0.989	0.955
Compound_3	Cc1ccccc1OCC1CO1	0.089	0.18	0.417	0.629	0.336	0.094	0.398	0.983	0.683	0.995	0.854
Compound_4	ON=C1CC2CCC(C1)N2Cc1ccccc1	0.334	0.373	0.672	0.191	0.022	0.677	0.0	0.41	0.363	0.23	0.388
Compound_5	Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1	0.053	0.306	0.014	0.055	0.354	0.438	0.009	0.028	0.185	0.003	0.342
Compound_6	O=N(=O)c1cc(N)c(c(c1)N(=O)=O)O	0.734	0.099	0.944	0.445	0.665	0.759	0.926	0.986	0.839	0.824	0.927
Compound_7	CCN(CC(=O)Nc1c(C)cc(cc1C)C)CC	0.057	0.468	0.104	0.113	0.024	0.038	0.005	0.007	0.575	0.023	0.087
Compound_8	CC(N(C(=O)Nc1ccc(cc1)Cl)C)C#C	0.893	0.279	0.971	0.779	0.396	0.689	0.397	0.22	0.501	0.581	0.339
Compound_9	CCOc1ccc(cc1)NC(=O)C	0.175	0.334	0.669	0.527	0.389	0.499	0.072	0.018	0.356	0.046	0.262
Compound_10	CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C	0.288	0.554	0.056	0.275	0.251	0.675	0.022	0.339	0.33	0.454	0.371
Compound_11	O=C(c1c(O)cccc1O)Nc1ccc(cc1)Br	0.93	0.768	0.996	0.885	0.479	0.653	0.964	0.938	0.485	0.965	0.895
Compound_12	CCOC(=O)C=C	0.977	0.047	0.791	0.769	0.629	0.31	1.0	0.998	0.793	0.995	0.918
Compound_13	CC(Cl)(C)C	0.911	0.083	0.428	0.624	0.06	0.01	0.994	0.952	0.928	0.997	0.786
Compound_14	COc1ccc(cc1NNS(=O)(=O)O)c1ccccc1	0.567	0.658	0.436	0.434	0.462	0.683	0.996	0.864	0.415	0.735	0.518
Compound_15	Ic1cc(I)c(c(c1)I)O	0.904	0.165	0.452	0.507	0.554	0.082	0.975	0.969	0.412	0.991	0.701
Compound_16	CCCCCCCCCCCCCCCCNC(=O)CC(=O)N(CC(O)O)CCCCCCCCCCCCCCCC	0.107	0.132	0.027	0.281	0.036	0.28	0.027	0.116	0.434	0.024	0.126
Compound_17	CCCCCCCCBr	0.987	0.038	0.309	0.704	0.279	0.045	0.996	0.997	0.94	1.0	0.923
Compound_18	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(N)cc2)ccc(c1)O	0.379	0.657	0.982	0.658	0.907	0.901	0.999	0.147	0.452	0.08	0.935
Compound_19	CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC	0.832	0.525	0.89	0.696	0.795	0.426	0.007	0.905	0.751	0.807	0.465
Compound_20	CC(=O)OCNC(=O)c1ccccc1C(F)(F)F	0.38	0.393	0.347	0.411	0.068	0.319	0.583	0.993	0.364	0.007	0.376
Compound_21	COc1ccc(cc1O)CCN(CCCC(c1ccc(c(c1)OC)O)(C(C)C)C#N)C	0.107	0.465	0.061	0.167	0.377	0.527	0.012	0.392	0.315	0.017	0.643
Compound_22	OP(=O)(C(P(=O)(O)O)(Cn1cncc1)O)O	0.118	0.249	0.14	0.47	0.567	0.418	0.002	0.038	0.562	0.01	0.087
Compound_23	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)O	0.96	0.86	0.05	0.379	0.974	0.891	0.055	0.132	0.051	0.992	0.878
Compound_24	C=CC(CCCC(O)(C)C)C	0.895	0.125	0.064	0.589	0.342	0.016	0.78	0.946	0.315	0.436	0.514
Compound_25	CN(CCCN(CCCN(C)C)CCCN(C)C)C	0.226	0.289	0.005	0.125	0.031	0.185	0.007	0.154	0.456	0.056	0.321
Compound_26	COc1cc(c(cc1N)OC)S(=O)(=O)NC	0.133	0.282	0.406	0.3	0.339	0.598	0.023	0.084	0.159	0.145	0.257
Compound_27	COC(=O)[C@H](F)C	0.822	0.048	0.401	0.671	0.039	0.003	0.998	0.998	0.619	0.836	0.814
Compound_28	CC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)Oc1ccccc1	0.098	0.28	0.001	0.128	0.184	0.061	0.013	0.02	0.146	0.115	0.074
Compound_29	C#C[C@]1(O)CCC2C1(CC)CC(=C)C1C2CCC2=CC(=O)CCC12	0.964	1.0	0.067	0.741	0.924	0.898	0.037	0.987	0.738	0.997	0.469
Compound_30	C=C1CCCC2=NCC(C(CC32CCC(=C(C3C=C(C)C(CC2OC3(OC4(OC(C1)CCC4(C)O)CC3)CC2)O)C)C1OC(=O)C(=C1)C)C)C	0.775	0.85	0.044	0.493	0.878	0.745	0.594	0.975	0.671	0.614	0.73
Compound_31	OCC(N(=O)=O)(CO)CO	0.471	0.118	0.127	0.431	0.028	0.178	0.02	0.971	0.426	0.012	0.536
Compound_32	Cc1ccc(c(c1)N)Cl	0.834	0.173	0.954	0.557	0.136	0.137	0.999	0.807	0.876	0.985	0.249
Compound_33	OC(=O)[C@H](CCCCNC(=O)[C@@H]1N=CC[C@H]1C)N	0.073	0.317	0.007	0.145	0.01	0.014	0.0	0.025	0.297	0.001	0.026
Compound_34	O=N(=O)c1cc(N(=O)=O)c2c3c1ccc1c3c(cc2)ccc1	0.996	0.766	0.99	0.543	0.928	0.84	0.997	0.984	0.689	1.0	0.955
Compound_35	CCCCCCCCCCCCCCCCCC(=O)OCCCC	0.903	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.553	0.998	0.912
Compound_36	Nc1ccc(cc1)C(c1ccc(cc1)N)c1ccc(cc1)N	0.772	0.736	0.916	0.553	0.935	0.995	0.999	0.772	0.754	0.991	0.97
Compound_37	Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F	0.685	0.675	0.983	0.796	0.721	0.306	0.981	0.921	0.697	0.394	0.407
Compound_38	CCOC(=O)C(F)(F)F	0.861	0.029	0.847	0.722	0.15	0.017	0.961	0.942	0.375	0.959	0.946
Compound_39	Cc1c(Cl)c(C)c(c(c1Cl)Cl)Cl	0.848	0.137	0.583	0.602	0.622	0.669	0.994	0.975	0.849	0.996	0.102
Compound_40	CC(=O)OC(C#N)C=C	0.944	0.171	0.383	0.632	0.634	0.061	0.995	0.999	0.78	0.978	0.812
Compound_41	NC(=O)CC#N	0.221	0.095	0.013	0.212	0.066	0.015	0.331	0.049	0.538	0.223	0.599
Compound_42	CCCCOC(=O)C1(O)c2ccccc2c2c1cccc2	0.29	0.723	0.416	0.733	0.609	0.626	0.527	0.789	0.485	0.3	0.563
Compound_43	CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.944	0.879	0.91	0.955	0.269	0.814	0.064	0.951	0.407	0.792	0.665
Compound_44	CC(=O)C(C(=O)Nc1ccccc1C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1C)C(=O)C	0.644	0.686	0.996	0.746	0.902	0.859	0.955	0.599	0.469	0.993	0.692
Compound_45	N#Cc1cccn1NC(=O)OC(C)(C)C	0.482	0.474	0.098	0.426	0.243	0.379	0.014	0.853	0.496	0.051	0.624
Compound_46	O=CC=Cc1c2ccccc2cc2c1cccc2	0.961	0.71	0.963	0.678	0.639	0.962	1.0	0.989	0.955	0.999	0.99
Compound_47	NC(=O)NCc1ccccc1	0.256	0.135	0.19	0.219	0.006	0.2	0.019	0.004	0.753	0.002	0.055
Compound_48	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.981	1.0	0.024	0.909	0.608	0.859	0.423	0.993	0.059	0.955	0.087
Compound_49	CCc1cc(C)cc(c1C1C(=O)N2N(C1=O)CCOCC2)CC	0.12	0.554	0.244	0.58	0.087	0.328	0.424	0.12	0.467	0.238	0.385
Compound_50	OC(C(C(C(C(=O)O)O)O)O)COC(=O)CN(C)C	0.046	0.101	0.001	0.107	0.218	0.035	0.001	0.205	0.162	0.02	0.063
Compound_51	COC(=O)CC(=O)OC	0.818	0.009	0.274	0.54	0.059	0.026	0.859	0.993	0.622	0.049	0.763
Compound_52	NC(=O)CCC(C(=O)O)N	0.003	0.01	0.002	0.143	0.017	0.008	0.0	0.001	0.154	0.0	0.02
Compound_53	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2	0.029	0.658	0.139	0.086	0.899	0.083	0.063	0.308	0.058	0.011	0.085
Compound_54	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@@H]2C[C@H]1C=C2)(Cl)Cl)Cl	0.98	0.733	0.558	0.663	0.87	0.647	0.973	0.885	0.244	0.999	0.794
Compound_55	CCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.285	0.289	0.013	0.482	0.072	0.122	0.151	0.041	0.617	0.551	0.218
Compound_56	CCOC(=O)c1cc(nn1c1ncccc1Cl)Br	0.432	0.583	0.847	0.559	0.602	0.624	0.162	0.286	0.721	0.03	0.708
Compound_57	OC(=O)C(Cc1ccc(c(c1)O)O)N	0.382	0.129	0.016	0.179	0.121	0.03	0.01	0.063	0.124	0.007	0.003
Compound_58	COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC	0.5	0.403	0.072	0.389	0.595	0.632	0.813	0.743	0.106	0.087	0.648
Compound_59	NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](N)C	0.002	0.01	0.001	0.17	0.04	0.007	0.001	0.004	0.278	0.005	0.012
Compound_60	O=C(c1ccc(c(c1)O)O)c1ccccc1	0.943	0.652	0.784	0.755	0.944	0.776	0.987	0.958	0.32	0.928	0.888
Compound_61	CSCCC(C(=O)O)N	0.01	0.064	0.028	0.191	0.085	0.004	0.001	0.008	0.219	0.002	0.047
Compound_62	OC(=O)CCCOc1ccc(cc1Cl)Cl	0.333	0.229	0.754	0.737	0.294	0.274	0.852	0.105	0.519	0.253	0.089
Compound_63	CC(c1ccc2c(c1)nc(o2)c1ccc(s1)c1nc2c(o1)ccc(c2)C(C)(C)C)(C)C	0.226	0.668	0.983	0.645	0.737	0.656	0.908	0.796	0.872	0.963	0.802
Compound_64	CC1=CC(=O)C(CC1)C(C)C	0.98	0.307	0.851	0.658	0.121	0.025	0.121	0.847	0.562	0.997	0.741
Compound_65	C#CCOc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C	0.708	0.67	0.354	0.643	0.423	0.85	0.848	0.592	0.415	0.755	0.603
Compound_66	N#Cc1cc(ccc1C#N)N(=O)=O	0.994	0.199	0.862	0.671	0.72	0.133	0.998	0.982	0.854	0.998	0.957
Compound_67	CCOC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC1C(=NN(C1=O)c1ccccc1)C(=O)OCC)c1ccccc1	0.701	0.649	0.993	0.777	0.74	0.684	0.973	0.657	0.408	0.852	0.546
Compound_68	CCOC(=O)C(c1ccccc1)(C)C	0.434	0.152	0.488	0.673	0.109	0.059	0.872	0.141	0.259	0.563	0.478
Compound_69	COc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C	0.86	0.884	0.014	0.475	0.965	0.93	0.139	0.926	0.067	0.931	0.862
Compound_70	Oc1ccc(c(c1)C)O	0.821	0.156	0.898	0.649	0.277	0.019	0.421	0.94	0.679	0.927	0.466
Compound_71	C=CC1CC2CC1C=C2	0.941	0.397	0.105	0.542	0.608	0.061	0.95	0.924	0.435	0.999	0.615
Compound_72	Nc1n[nH]c(=S)s1	0.447	0.403	0.564	0.429	0.35	0.095	0.019	0.007	0.66	0.551	0.63
Compound_73	C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O	0.904	0.876	0.026	0.272	0.947	0.754	0.227	0.957	0.122	0.997	0.036
Compound_74	CCCCCCCC	0.99	0.047	0.309	0.578	0.128	0.048	0.996	0.989	0.981	1.0	0.819
Compound_75	COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.905	0.115	0.602	0.7	0.518	0.605	0.993	0.18	0.731	0.967	0.721
Compound_76	COC(=O)CC(C(=O)OC)O	0.576	0.017	0.051	0.529	0.072	0.083	0.067	0.971	0.528	0.013	0.49
Compound_77	CN1CCCC1	0.314	0.365	0.018	0.1	0.014	0.052	0.029	0.038	0.525	0.059	0.201
Compound_78	n1cncnc1	0.745	0.237	0.959	0.561	0.114	0.081	0.013	0.798	0.901	0.745	0.355
Compound_79	COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(C3)O)C)C)OC	0.865	0.72	0.007	0.605	0.606	0.835	0.726	0.991	0.432	0.635	0.887
Compound_80	OC(=O)CCc1ccc(c(c1)C(C)(C)C)O	0.57	0.196	0.118	0.344	0.539	0.883	0.027	0.398	0.548	0.28	0.011
Compound_81	COc1ccccc1OC	0.866	0.09	0.808	0.577	0.126	0.055	0.99	0.023	0.624	0.96	0.413
Compound_82	CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)C[C@@H]2O[C@@]32C1CCC1=CC(=O)C=C[C@]31C)(C)C	0.935	1.0	0.127	0.952	0.96	0.89	0.933	0.529	0.318	0.943	0.482
Compound_83	COCC(c1ccc(cc1)OCC(CNC(C)C)O)O	0.006	0.321	0.004	0.074	0.164	0.033	0.005	0.012	0.198	0.008	0.016
Compound_84	CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C	0.101	0.431	0.042	0.29	0.132	0.73	0.0	0.061	0.358	0.008	0.097
Compound_85	COC(=O)c1ccc(c(c1)NC(=N)N)C	0.224	0.341	0.73	0.515	0.101	0.618	0.182	0.155	0.532	0.016	0.076
Compound_86	Clc1cc(Cl)c(cc1c1ccccc1Cl)Cl	0.989	0.389	0.979	0.79	0.806	0.76	0.991	0.761	0.91	0.995	0.816
Compound_87	CC(C#CC=CCNCc1cccc2c1cccc2)(C)C	0.233	0.461	0.297	0.489	0.041	0.902	0.249	0.207	0.544	0.643	0.336
Compound_88	OCC1OC(=O)C(C(C1O)O)O	0.477	0.139	0.018	0.434	0.073	0.139	0.005	0.327	0.058	0.154	0.01
Compound_89	C=CCCCCCCCCCCCC(C)C	0.992	0.045	0.78	0.649	0.492	0.073	0.998	0.952	0.132	0.997	0.876
Compound_90	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)c1ccco1	0.071	0.659	0.021	0.383	0.372	0.661	0.133	0.334	0.406	0.016	0.558
Compound_91	CCCBr	0.861	0.058	0.287	0.634	0.156	0.022	0.995	0.982	0.799	1.0	0.92
Compound_92	CC(Nc1nc(F)nc(n1)Nc1ccc(cc1NC(=O)N)N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)CNc1nc(F)nc(n1)Nc1ccc(cc1NC(=O)N)N=Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O	0.615	0.438	0.98	0.365	0.756	0.658	0.684	0.035	0.425	0.01	0.487
Compound_93	CNC(=CN(=O)=O)SC	0.27	0.212	0.155	0.435	0.079	0.025	0.001	0.454	0.65	0.986	0.821
Compound_94	NCCc1cc(OC)c(cc1OC)Cl	0.301	0.205	0.438	0.625	0.3	0.363	0.007	0.028	0.353	0.005	0.098
Compound_95	Cc1ccc(c(c1)C)C	0.819	0.071	0.897	0.568	0.042	0.02	0.967	0.768	0.859	0.998	0.293
Compound_96	Cc1nc2ccccc2c(=O)n1c1ccccc1C	0.55	0.711	0.84	0.559	0.539	0.466	0.767	0.667	0.545	0.034	0.141
Compound_97	ClC(Br)Br	0.912	0.088	0.324	0.575	0.636	0.212	0.974	0.983	0.911	1.0	0.923
Compound_98	CCCOC(=O)Cn1cc(I)c(=O)c(c1)I	0.186	0.38	0.125	0.417	0.791	0.241	0.105	0.351	0.277	0.527	0.413
Compound_99	CCCCCCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.093	0.071	0.999	0.133	0.586	0.999	0.833
Compound_100	C=C[C@]12CN(C3[C@@H]2[C@]2(C4CC1C3CO4)C(=O)Nc1c2cccc1)C	0.505	0.711	0.026	0.305	0.467	0.533	0.065	0.656	0.359	0.22	0.418
Compound_101	ClC(=O)CC(C)(C)C	0.908	0.076	0.195	0.581	0.07	0.067	0.993	0.977	0.673	0.984	0.907
Compound_102	COc1ccc(c(c1)N(=O)=O)N	0.899	0.256	0.954	0.661	0.635	0.344	0.898	0.99	0.748	0.961	0.88
Compound_103	OCC(N(C)C)(CO)CO	0.104	0.111	0.033	0.225	0.007	0.019	0.02	0.85	0.238	0.001	0.23
Compound_104	CC1=CC(=O)N2C(O1)(c1ccccc1)c1cc(Cl)ccc1N(C(=O)C2)C	0.577	0.818	0.673	0.571	0.764	0.94	0.763	0.415	0.566	0.035	0.692
Compound_105	O=C(NC(C(=O)NCC(=O)O)CSc1cc(O)cc(c1Nc1ccccc1CC(=O)O)Cl)CCC(C(=O)O)N	0.383	0.496	0.219	0.394	0.788	0.65	0.092	0.101	0.189	0.294	0.293
Compound_106	Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1nc(=O)n([nH]1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C	0.314	0.519	0.079	0.365	0.58	0.548	0.112	0.428	0.476	0.226	0.343
Compound_107	CCc1ncc([nH]1)C	0.263	0.39	0.405	0.428	0.257	0.768	0.002	0.163	0.558	0.123	0.528
Compound_108	CCC1O[C@]2(CCC1C)C[C@@H]1C[C@H](O2)CC=C(C)CC(C)C=CC=C2[C@]3([C@H](C(=O)O1)C=C(C)[C@H]([C@H]3OC2)O)O	0.875	1.0	0.132	0.662	0.947	0.883	0.597	0.947	0.892	0.977	0.115
Compound_109	CN1CCC(CC1)N(c1ccccc1)Cc1cccs1	0.59	0.564	0.085	0.143	0.355	0.837	0.091	0.203	0.464	0.013	0.038
Compound_110	CCCCCCCCCl	1.0	0.043	0.309	0.704	0.469	0.269	0.998	0.997	0.178	1.0	0.907
Compound_111	CC(=O)C(Cl)C	0.95	0.156	0.79	0.667	0.267	0.05	0.998	0.997	0.617	0.997	0.951
Compound_112	CN1C(=O)CN=C(c2c1ccc(c2)N(=O)=O)c1ccccc1Cl	0.826	0.71	0.919	0.796	0.298	0.785	0.994	0.577	0.929	0.332	0.199
Compound_113	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)(C)CC2CC2)ccc1O)O	0.66	0.676	0.007	0.56	0.466	0.321	0.05	0.081	0.055	0.177	0.429
Compound_114	NCCOB(O)O	0.061	0.092	0.006	0.395	0.384	0.736	0.001	0.006	0.17	0.011	0.694
Compound_115	CCCNC(C(=O)Nc1c(C)csc1C(=O)OC)C	0.053	0.544	0.013	0.108	0.179	0.302	0.001	0.048	0.413	0.057	0.285
Compound_116	NC(=O)C(I)Br	0.26	0.151	0.034	0.307	0.483	0.341	0.26	0.708	0.525	0.899	0.623
Compound_117	OC1CC(C)(C)N(C(C1)(C)C)OC(=O)CC(C(=O)O)(CC(=O)O)O	0.123	0.472	0.002	0.152	0.051	0.377	0.026	0.507	0.451	0.342	0.688
Compound_118	Brc1c(C)c(Br)c(c(c1Br)Br)Br	0.922	0.068	0.583	0.602	0.605	0.299	0.996	0.975	0.592	0.999	0.289
Compound_119	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.034	0.341	0.904	0.096	0.8	0.631	0.055	0.187	0.348	0.185	0.279
Compound_120	CN(CCN1c2ccccc2Sc2c1cc(Cl)cc2)C	0.098	0.395	0.099	0.078	0.805	0.617	0.89	0.538	0.643	0.014	0.771
Compound_121	NCCCOCCCCCCCC(C)C	0.356	0.109	0.196	0.403	0.022	0.029	0.008	0.01	0.115	0.156	0.102
Compound_122	CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)O)OC)C)CCc1ccccc1	0.533	0.715	0.784	0.278	0.037	0.211	0.099	0.102	0.135	0.313	0.285
Compound_123	ClCC=C(Cl)C	0.922	0.283	0.709	0.703	0.384	0.011	0.999	0.993	0.99	0.995	0.935
Compound_124	COC(=O)CCc1c2=Cc3[nH]c(c(c3CCC(=O)O)C)C=C3NC(=Cc4[nH]c(C=c(c1C)[nH]2)c(C=C)c4C)C1=CC=C([C@H]([C@@]31C)C(=O)OC)C(=O)OC	0.689	0.754	0.502	0.44	0.797	0.654	0.469	0.739	0.494	0.013	0.655
Compound_125	CC(C(=O)O)Cl	0.654	0.031	0.046	0.45	0.156	0.005	0.996	0.992	0.486	0.555	0.833
Compound_126	OCCN(c1ccc(cc1)N)CCO	0.351	0.252	0.671	0.401	0.105	0.413	0.004	0.859	0.35	0.003	0.544
Compound_127	CS(=O)(=O)C	0.76	0.103	0.347	0.508	0.159	0.087	0.971	0.921	0.585	0.996	0.442
Compound_128	O1CCN(CC1)SSN1CCOCC1	0.099	0.341	0.337	0.511	0.096	0.084	0.069	0.29	0.383	0.587	0.554
Compound_129	Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C	0.764	0.824	0.993	0.833	0.548	0.891	0.997	0.991	0.906	0.983	0.602
Compound_130	CCOC(=O)C(=O)c1ccccc1	0.517	0.16	0.799	0.634	0.011	0.161	0.992	0.443	0.251	0.445	0.525
Compound_131	CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C	0.592	0.516	0.429	0.669	0.33	0.194	0.96	0.88	0.563	0.764	0.206
Compound_132	CCCC(=O)OC(=O)CCC	0.639	0.015	0.27	0.582	0.068	0.01	0.997	0.912	0.354	0.707	0.754
Compound_133	CC1CC(=O)c2c(S1)sc(c2)S(=O)(=O)N	0.368	0.442	0.047	0.245	0.384	0.648	0.08	0.142	0.549	0.003	0.088
Compound_134	O=C(C(C)C)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C1CCCCC1	0.956	1.0	0.105	0.988	0.916	0.9	0.841	0.753	0.369	0.271	0.511
Compound_135	C1C2CC3CC1CC(C2)C3	0.993	0.295	0.236	0.455	0.519	0.462	0.903	0.625	0.503	1.0	0.694
Compound_136	OC(=O)C(C#CC=CCNCc1cccc2c1cccc2)(C)C	0.127	0.425	0.109	0.333	0.072	0.873	0.556	0.048	0.393	0.096	0.366
Compound_137	CCCCC#N	0.942	0.16	0.18	0.568	0.199	0.045	0.921	0.99	0.798	0.924	0.841
Compound_138	O=C(N(C)C)C(O)C	0.056	0.102	0.048	0.535	0.008	0.022	0.268	0.056	0.2	0.043	0.142
Compound_139	OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl	0.158	0.455	0.885	0.375	0.564	0.391	0.632	0.315	0.666	0.317	0.208
Compound_140	CN(CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C	0.24	0.398	0.002	0.36	0.255	0.178	0.138	0.491	0.373	0.161	0.657
Compound_141	OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O	0.787	0.265	0.747	0.404	0.076	0.083	0.621	0.983	0.413	0.832	0.715
Compound_142	COCCc1ccc(cc1)OCC(CNCC)O	0.007	0.279	0.017	0.189	0.081	0.088	0.005	0.024	0.251	0.012	0.018
Compound_143	CCNC(=O)NC(=O)CC#N	0.111	0.122	0.047	0.229	0.092	0.035	0.0	0.18	0.452	0.039	0.331
Compound_144	COc1cc(Cl)c(cc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1cc(OC)c(cc1OC)Cl)C(=O)C)OC	0.553	0.729	0.987	0.701	0.798	0.683	0.897	0.802	0.424	0.986	0.684
Compound_145	Clc1cc(N)c(c(c1)S(=O)(=O)O)O	0.331	0.356	0.78	0.413	0.707	0.65	0.47	0.338	0.511	0.445	0.484
Compound_146	ClCCOCCOCCCl	0.84	0.068	0.438	0.585	0.098	0.079	0.977	0.844	0.93	0.996	0.945
Compound_147	OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1	0.053	0.27	0.128	0.044	0.077	0.294	0.002	0.004	0.246	0.068	0.038
Compound_148	O=C1c2c(C=C(C1=NNc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O	0.573	0.574	0.99	0.508	0.737	0.655	0.846	0.612	0.406	0.02	0.39
Compound_149	Nc1ccccc1N	0.899	0.389	0.971	0.623	0.135	0.033	0.981	0.982	0.95	0.989	0.883
Compound_150	N#Cc1ccc(cc1)c1ccccc1	0.993	0.65	0.811	0.781	0.694	0.15	0.994	0.617	0.693	0.968	0.971
Compound_151	Oc1ccc(cc1O)C(C)(C)C	0.952	0.1	0.686	0.611	0.824	0.171	0.913	0.941	0.257	0.972	0.478
Compound_152	CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC	0.196	0.438	0.011	0.173	0.093	0.048	0.161	0.082	0.126	0.032	0.087
Compound_153	C1CC=CCCC=CCCC=C1	0.779	0.14	0.313	0.606	0.351	0.02	0.987	0.829	0.929	0.999	0.567
Compound_154	FC(c1cccc(c1)C(F)(F)F)(F)F	0.933	0.15	0.914	0.692	0.347	0.101	0.995	0.96	0.632	0.998	0.408
Compound_155	O=C1N(C)CC(=O)N2[C@@H]1Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2	0.615	0.695	0.981	0.452	0.572	0.673	0.44	0.785	0.313	0.226	0.773
Compound_156	CNc1ccc(cc1)C(=C1C=CC(=[N](C)C)C=C1)c1ccc(cc1)N(C)C	0.941	0.656	0.981	0.452	0.781	0.968	0.965	0.785	0.945	0.981	0.952
Compound_157	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCc1ccccc1	0.953	0.995	0.515	0.815	0.905	0.976	0.157	0.97	0.208	0.998	0.132
Compound_158	CN1CCNCC1	0.044	0.15	0.002	0.179	0.003	0.0	0.0	0.12	0.345	0.002	0.014
Compound_159	O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	0.231	0.295	0.346	0.468	0.244	0.178	0.606	0.792	0.401	0.617	0.596
Compound_160	Cc1cc(N)c2c(c1O)cccc2	0.635	0.816	0.974	0.582	0.629	0.803	0.969	0.994	0.784	0.981	0.998
Compound_161	O=Cc1cccc2c1OC(O2)(F)F	0.46	0.327	0.543	0.74	0.338	0.449	0.874	0.698	0.606	0.915	0.643
Compound_162	Oc1cccc(c1)c1cc(Cl)ccc1Cl	0.957	0.758	0.908	0.765	0.937	0.578	0.98	0.761	0.609	0.966	0.954
Compound_163	ClCCOP(=O)(OCC(COP(=O)(OCCCl)OCCCl)(CCl)CCl)OCCCl	0.736	0.304	0.64	0.649	0.428	0.414	0.967	0.996	0.702	0.838	0.79
Compound_164	CCCCCCCCCCCCN(C)C	0.94	0.231	0.003	0.11	0.04	0.373	0.024	0.45	0.934	0.444	0.428
Compound_165	FC(C(C(C(F)(F)F)(F)F)(F)F)F	0.933	0.065	0.855	0.63	0.24	0.036	0.974	0.303	0.303	1.0	0.9
Compound_166	COc1cc(ccc1OC)C(C(C)C)(CCCN(CCc1ccc(c(c1)OC)O)C)C#N	0.076	0.519	0.05	0.167	0.377	0.527	0.012	0.191	0.381	0.01	0.605
Compound_167	CCC(C(=O)O)Oc1c(I)cc(cc1I)I	0.171	0.164	0.208	0.516	0.455	0.1	0.924	0.23	0.131	0.774	0.177
Compound_168	OC1=NCC2(O1)CCN(CC2)CCc1ccccc1	0.069	0.509	0.002	0.057	0.025	0.278	0.001	0.002	0.304	0.036	0.091
Compound_169	OCCCC(=O)NCC(c1cccc(c1)OC)(CC)CC	0.037	0.45	0.017	0.367	0.018	0.104	0.001	0.29	0.22	0.001	0.113
Compound_170	Nc1ccn(c(=O)n1)C1CSC(O1)C(=O)O	0.387	0.17	0.251	0.292	0.486	0.108	0.142	0.192	0.381	0.003	0.667
Compound_171	CCCCN(C(=S)SCCC(=O)OC)CCCC	0.124	0.18	0.151	0.602	0.083	0.425	0.105	0.924	0.482	0.987	0.729
Compound_172	OC(=O)C1CCc2c(O1)ccc(c2)F	0.153	0.343	0.57	0.469	0.086	0.025	0.829	0.168	0.402	0.715	0.091
Compound_173	Nc1ccc(c(c1)O)C	0.494	0.398	0.955	0.508	0.56	0.098	0.984	0.944	0.607	0.579	0.913
Compound_174	O=C(NC(C(=O)O)(C)C)OCC1c2ccccc2c2c1cccc2	0.121	0.648	0.469	0.342	0.305	0.878	0.417	0.478	0.267	0.013	0.564
Compound_175	OS(=O)(=O)c1cccc2c1cccc2	0.909	0.481	0.962	0.457	0.5	0.561	0.977	0.918	0.533	0.915	0.129
Compound_176	CCOC(=O)c1cn(C2CC2)c2c(c1=O)ccc(c2OC(F)F)Br	0.612	0.48	0.995	0.635	0.563	0.653	0.957	0.779	0.414	0.134	0.63
Compound_177	OC(=O)Cc1ccccc1Nc1c(Cl)ccc(c1Cl)O	0.187	0.514	0.086	0.348	0.786	0.61	0.989	0.011	0.49	0.053	0.403
Compound_178	NC(=O)Cc1cccc2c1cccc2	0.095	0.505	0.38	0.349	0.009	0.187	0.891	0.092	0.131	0.282	0.5
Compound_179	COc1cc(C#N)cc(c1O)OC	0.874	0.155	0.639	0.683	0.708	0.168	0.563	0.086	0.885	0.175	0.567
Compound_180	OC(=O)CC1C(CNC1C(=O)O)C(=CC=CC(C(=O)O)C)C	0.133	0.468	0.433	0.194	0.099	0.013	0.003	0.08	0.25	0.03	0.516
Compound_181	OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC6C(OC(OC1C(C2O)O)C(O)C6O)CO)C(O)C5O)CO)C(O)C4O)CO)C(C3O)O)CO	0.376	0.425	0.016	0.341	0.872	0.708	0.228	0.031	0.34	0.708	0.211
Compound_182	CC(=O)C1(Cl)CC1	0.948	0.253	0.252	0.645	0.188	0.048	0.993	0.954	0.642	0.995	0.968
Compound_183	ClCC(OCC)(OCC)OCC	0.836	0.085	0.854	0.662	0.083	0.042	0.993	0.967	0.835	0.996	0.486
Compound_184	CN(C(CN1c2ccccc2Sc2c1nccc2)C)C	0.159	0.381	0.148	0.229	0.659	0.098	0.028	0.109	0.329	0.017	0.116
Compound_185	Nc1ccc(cc1)S(=O)(=O)NCc1ccccc1	0.064	0.189	0.028	0.112	0.13	0.295	0.035	0.009	0.196	0.003	0.087
Compound_186	Nc1ccc(c(c1)C)C	0.777	0.21	0.927	0.557	0.134	0.189	0.992	0.868	0.824	0.929	0.365
Compound_187	O=C1CCCCCCCCCCC(=O)OCCO1	0.95	0.118	0.3	0.703	0.139	0.098	0.968	0.751	0.219	0.988	0.857
Compound_188	CC(Cc1ccc(cc1)F)N	0.148	0.108	0.315	0.434	0.011	0.084	0.011	0.005	0.668	0.304	0.01
Compound_189	FC(C(Cl)(Cl)Cl)(F)F	0.951	0.068	0.433	0.615	0.42	0.142	0.845	0.883	0.105	0.999	0.931
Compound_190	FC1CC(C(C1(F)F)(F)F)(F)F	0.962	0.347	0.677	0.65	0.318	0.07	0.973	0.419	0.568	0.999	0.623
Compound_191	Clc1ccc(cc1)Cn1c(C)nc2c1cccc2	0.172	0.659	0.771	0.548	0.634	0.898	0.026	0.926	0.637	0.882	0.405
Compound_192	Oc1ccc(cc1N)S(=O)(=O)N	0.231	0.209	0.005	0.128	0.269	0.537	0.084	0.002	0.308	0.001	0.222
Compound_193	ClCCN(C(=O)NCc1cnc(nc1N)C)N=O	0.092	0.392	0.132	0.206	0.093	0.447	0.002	0.07	0.762	0.003	0.345
Compound_194	COP(=S)(Oc1ccccc1C(=O)OC(C)C)N	0.652	0.428	0.921	0.395	0.404	0.151	0.8	0.005	0.743	0.064	0.342
Compound_195	ClCCCBr	0.93	0.063	0.292	0.616	0.382	0.088	0.997	0.953	0.116	0.999	0.96
Compound_196	N#CCc1cc(OCc2ccccc2)c(cc1N(=O)=O)OCc1ccccc1	0.741	0.747	0.763	0.626	0.975	0.832	0.991	0.988	0.534	0.99	0.961
Compound_197	CC(=O)NCCNC(=O)C	0.04	0.043	0.081	0.25	0.005	0.001	0.0	0.024	0.367	0.017	0.306
Compound_198	ClC1=C(Cl)C2(CC1(Cl)C1C2C2C(C1C1C2C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl	0.989	0.733	0.705	0.636	0.804	0.651	0.956	0.673	0.241	0.999	0.794
Compound_199	COC(=O)C(c1ccccc1)(c1ccccc1)O	0.187	0.565	0.423	0.498	0.167	0.12	0.784	0.313	0.256	0.054	0.772
Compound_200	O=C1CC[C@H](N1)C(=O)O	-0.0	0.202	0.013	0.154	0.029	0.01	0.003	0.101	0.22	0.005	0.036
Compound_201	Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.73	0.218	0.996	0.535	0.685	0.691	0.698	0.399	0.511	0.135	0.872
Compound_202	FCSC(=O)[C@@]1(OC(=O)c2ccco2)[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	0.604	0.98	0.095	0.884	0.42	0.814	0.961	0.81	0.322	0.587	0.339
Compound_203	O=N(=O)c1cc(cc(c1C(=O)O)N)N(=O)=O	0.452	0.208	0.741	0.29	0.057	0.102	0.58	0.899	0.533	0.209	0.767
Compound_204	O=C(NC(C(=O)NCC(=O)O)CSc1cc(Nc2c(Cl)cccc2Cl)c(cc1O)CC(=O)O)CCC(C(=O)O)N	0.372	0.496	0.191	0.388	0.735	0.647	0.07	0.173	0.252	0.294	0.293
Compound_205	Clc1ccc(cn1)C(F)(F)F	0.659	0.259	0.456	0.662	0.126	0.16	0.926	0.672	0.33	0.935	0.228
Compound_206	CCOC(=O)C1=C(COCCN2C(=O)c3c(C2=O)cccc3)NC(=C(C1c1ccccc1Cl)C(=O)OC)C	0.82	0.738	0.845	0.64	0.874	0.743	0.996	0.266	0.487	0.817	0.862
Compound_207	COC(=O)c1ccc2c(c1)NC(=O)C2	0.291	0.363	0.752	0.491	0.076	0.426	0.76	0.014	0.614	0.007	0.063
Compound_208	Oc1cc(C)c(c(c1O)C)Cl	0.791	0.149	0.336	0.616	0.75	0.402	0.228	0.469	0.668	0.971	0.617
Compound_209	BrC1CCC(Br)C(CCC1Br)Br	0.989	0.178	0.377	0.605	0.332	0.445	0.998	0.955	0.634	1.0	0.53
Compound_210	CCCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCCC	0.861	0.013	0.17	0.741	0.258	0.359	0.994	0.414	0.665	0.996	0.862
Compound_211	COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1	0.386	0.625	0.482	0.454	0.543	0.65	0.011	0.923	0.481	0.618	0.916
Compound_212	OP(OC(C)(C)C)OC(C)(C)C	0.878	0.13	0.021	0.47	0.107	0.013	0.745	0.131	0.739	0.682	0.523
Compound_213	OC(=O)c1ccc(c(c1)N(=O)=O)Cl	0.78	0.232	0.691	0.438	0.471	0.136	0.919	0.954	0.454	0.988	0.83
Compound_214	NCC1CCCCN1	0.019	0.109	0.015	0.272	0.005	0.031	0.0	0.013	0.561	0.015	0.035
Compound_215	c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3	0.988	0.725	0.98	0.815	0.905	0.898	0.993	0.992	0.977	0.999	0.935
Compound_216	CC(CCCCCCCOC(=O)C(=C)C)C	0.993	0.021	0.467	0.704	0.487	0.036	0.996	0.947	0.61	0.999	0.952
Compound_217	NNC(=O)c1ccncc1	0.053	0.188	0.944	0.316	0.027	0.344	0.004	0.018	0.433	0.014	0.108
Compound_218	ClN1C(=O)CCC1=O	0.3	0.389	0.17	0.608	0.07	0.072	0.981	0.973	0.586	0.653	0.644
Compound_219	N#CC=C(CCC=C(CC)C)C	0.879	0.155	0.517	0.522	0.39	0.019	0.771	0.935	0.913	0.998	0.969
Compound_220	OCC(Cc1ccc(cc1)C(C)(C)C)C	0.513	0.086	0.103	0.494	0.084	0.254	0.25	0.187	0.654	0.097	0.138
Compound_221	O=c1c2ccccc2[nH]c2c1cccc2	0.857	0.771	0.973	0.498	0.772	0.427	0.992	0.516	0.884	0.692	0.93
Compound_222	Oc1ccc2c(c1)CCCC2	0.938	0.464	0.604	0.591	0.792	0.517	0.995	0.791	0.679	0.998	0.821
Compound_223	C=CC1=C(C(=O)O)N2C(SC1)C(C2=O)NC(=O)C(=NOCOC(=O)C(C)(C)C)c1csc(n1)N	0.599	0.248	0.03	0.103	0.122	0.118	0.001	0.948	0.153	0.061	0.3
Compound_224	COc1ccc(c(c1)N)OC	0.626	0.223	0.985	0.653	0.294	0.126	0.994	0.457	0.71	0.609	0.708
Compound_225	NCC(=O)N[C@H](C(=O)O)CCC(=O)N	0.001	0.034	0.001	0.114	0.034	0.008	0.0	0.001	0.227	0.004	0.056
Compound_226	CCCCNC(=S)NCCCC	0.047	0.089	0.054	0.36	0.023	0.102	0.0	0.366	0.821	0.993	0.283
Compound_227	CCC=CC=CCCCCCCOC(=O)C	0.939	0.013	0.244	0.701	0.448	0.095	0.996	0.995	0.884	1.0	0.962
Compound_228	CCN(CCOC(=O)C(c1ccccc1)c1ccccc1)CC	0.045	0.593	0.109	0.137	0.113	0.054	0.482	0.007	0.058	0.056	0.08
Compound_229	CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C	0.966	0.085	0.925	0.581	0.104	0.098	0.987	0.038	0.354	0.979	0.645
Compound_230	N#CC(=CS(=O)(=O)c1ccccc1)Cl	0.895	0.506	0.771	0.734	0.411	0.366	0.963	0.787	0.534	0.99	0.62
Compound_231	CN(CCOCCOC(=O)N1c2ccccc2Sc2c1cccc2)C	0.286	0.655	0.005	0.149	0.923	0.165	0.186	0.009	0.132	0.025	0.321
Compound_232	CCC=CCC(OC(=O)c1ccccc1O)C	0.611	0.315	0.117	0.69	0.353	0.114	0.18	0.817	0.158	0.974	0.371
Compound_233	BrN1C(=O)N(C(C1=O)(C)C)Cl	0.36	0.401	0.261	0.604	0.065	0.077	0.401	0.993	0.616	0.697	0.583
Compound_234	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.952	1.0	0.018	0.864	0.09	0.102	0.1	0.006	0.202	0.099	0.063
Compound_235	CCCCCCCC(=O)OCC(CCCCC)CCC	0.871	0.012	0.147	0.702	0.09	0.052	0.998	0.401	0.447	0.997	0.905
Compound_236	C=C1C2CCC(C1(C)C)C2	0.988	0.451	0.29	0.511	0.491	0.057	0.487	0.972	0.839	0.987	0.88
Compound_237	SC(C(C(=O)O)S)C(=O)O	0.086	0.165	0.022	0.15	0.19	0.109	0.503	0.708	0.627	0.041	0.67
Compound_238	CCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.858	0.15	0.566	0.629	0.601	0.308	0.997	0.949	0.57	0.999	0.313
Compound_239	O=C1CN(C(=O)N1)N=Cc1ccc(o1)c1ccc(cc1)N(=O)=O	0.275	0.449	0.847	0.547	0.336	0.657	0.118	0.912	0.064	0.199	0.464
Compound_240	OC1CCCC=C1	0.754	0.171	0.311	0.584	0.237	0.131	0.903	0.694	0.47	0.573	0.066
Compound_241	CCCc1cc(ccn1)C(=S)N	0.095	0.233	0.054	0.381	0.033	0.587	0.001	0.018	0.526	0.045	0.329
Compound_242	CCC(=C(c1ccc(cc1)O)c1ccccc1)c1ccccc1	0.774	0.745	0.331	0.596	0.988	0.997	0.261	0.884	0.842	0.962	0.958
Compound_243	C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C	0.952	0.549	0.124	0.598	0.663	0.898	0.715	0.976	0.339	0.574	0.43
Compound_244	ClCC1=C(C(=O)OCc2ccc(cc2)OC)N2C(SC1)C(C2=O)NC(=O)Cc1ccccc1	0.318	0.271	0.318	0.387	0.821	0.283	0.123	0.626	0.256	0.838	0.172
Compound_245	OC1CCC(CC1)C(C1CCC(CC1)O)(C)C	0.928	0.557	0.051	0.467	0.443	0.304	0.728	0.476	0.415	0.935	0.53
Compound_246	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCC=CCC1)(Cl)Cl)Cl	0.986	0.683	0.679	0.736	0.906	0.292	0.973	0.682	0.251	1.0	0.616
Compound_247	Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O	0.839	0.205	0.997	0.469	0.643	0.615	0.508	0.469	0.365	0.028	0.19
Compound_248	ClCC(c1cccc(c1)O)O	0.67	0.184	0.402	0.548	0.525	0.12	0.822	0.503	0.459	0.054	0.704
Compound_249	O=C1COCCN1c1ccccc1	0.797	0.476	0.399	0.507	0.05	0.333	0.272	0.064	0.207	0.255	0.106
Compound_250	Brc1cc(c(c(c1Br)Br)Br)C1CC2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.813	0.699	0.966	0.708	0.68	0.652	0.987	0.972	0.327	0.997	0.947
Compound_251	CCCCCCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.543	0.121	1.0	0.987	0.703	1.0	0.856
Compound_252	CCCCCCCCCC(C=O)C	0.972	0.03	0.272	0.546	0.055	0.188	0.993	0.602	0.772	1.0	0.926
Compound_253	OC(=O)c1ccc(c(c1O)C)O	0.27	0.18	0.192	0.413	0.67	0.862	0.132	0.118	0.715	0.588	0.017
Compound_254	CCCCCCC(CCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(CCCCCC)O)O	0.072	0.092	0.007	0.312	0.021	0.163	0.005	0.171	0.291	0.02	0.067
Compound_255	CC(=O)NNc1ccccc1	0.425	0.417	0.932	0.398	0.126	0.273	0.978	0.158	0.527	0.856	0.22
Compound_256	Clc1cc(ccc1Oc1ccc(c(c1)O)N(=O)=O)C(F)(F)F	0.979	0.835	0.919	0.778	0.956	0.739	0.99	0.997	0.537	0.987	0.98
Compound_257	O=CCCc1ccccc1	0.684	0.115	0.401	0.521	0.038	0.266	1.0	0.672	0.767	0.906	0.6
Compound_258	CN(Cc1c(Cl)cccc1NC(=O)c1ccccc1)CC(=O)N1CCOCC1	0.406	0.597	0.89	0.38	0.774	0.545	0.767	0.51	0.401	0.295	0.211
Compound_259	N#CSCC(=O)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C	0.73	0.617	0.012	0.344	0.729	0.22	0.025	0.896	0.589	0.948	0.594
Compound_260	CCCCc1ccc(cc1O)O	0.803	0.314	0.535	0.543	0.569	0.55	0.274	0.84	0.655	0.771	0.099
Compound_261	OC(=N)Cc1cccc(c1N)C(=O)c1ccccc1	0.142	0.622	0.078	0.316	0.337	0.682	0.989	0.017	0.546	0.007	0.286
Compound_262	FC(C1(F)C(F)(F)C(C1(F)C(F)(F)F)(F)F)(F)F	0.952	0.225	0.838	0.587	0.558	0.575	0.973	0.29	0.442	1.0	0.619
Compound_263	CC(=O)C(C(=O)Nc1ccccc1Cl)N=Nc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.6	0.436	0.982	0.607	0.675	0.641	0.712	0.813	0.404	0.896	0.394
Compound_264	CNCCC(c1ccccn1)c1ccc(cc1)Cl	0.044	0.361	0.184	0.323	0.134	0.394	0.001	0.291	0.397	0.004	0.054
Compound_265	CN1CN(C)CN(C1)C	0.411	0.271	0.157	0.21	0.096	0.011	0.012	0.937	0.786	0.484	0.057
Compound_266	COC(=O)c1cc(N=NC(C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)C(=O)C)cc(c1)C(=O)OC	0.514	0.692	0.998	0.543	0.219	0.731	0.058	0.138	0.456	0.838	0.653
Compound_267	NCCCOCCCCCCCCCCC(C)C	0.356	0.109	0.196	0.403	0.031	0.126	0.38	0.01	0.115	0.156	0.102
Compound_268	CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C	0.242	0.698	0.939	0.552	0.772	0.829	0.772	0.588	0.764	0.958	0.398
Compound_269	O=c1[nH]c(=O)c2c(n1)[nH][nH]c2	0.227	0.337	0.316	0.474	0.359	0.625	0.001	0.25	0.696	0.004	0.262
Compound_270	COc1ccc2c3c1OC1C43CCN(C(C2)C4C=CC1=O)C	0.67	0.667	0.207	0.199	0.051	0.509	0.032	0.357	0.131	0.004	0.335
Compound_271	O=S(CC(COP(=O)(O)O)(COP(=O)(O)O)CSCCC(C(F)(F)F)(F)F)CCC(C(F)(F)F)(F)F	0.576	0.142	0.072	0.454	0.646	0.457	0.751	0.066	0.251	0.854	0.444
Compound_272	COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C	0.325	0.729	0.034	0.394	0.79	0.768	0.418	0.074	0.058	0.49	0.399
Compound_273	Clc1ccc2c(c1)n(=O)nc(n2)n1cncc1	0.469	0.563	0.75	0.603	0.437	0.541	0.203	0.113	0.926	0.892	0.733
Compound_274	CC(CC(N=C1C=CC(=Nc2ccccc2)C=C1)C)C	0.331	0.503	0.98	0.688	0.473	0.756	0.475	0.532	0.796	0.723	0.763
Compound_275	CCCC1CNC(C1)C(=O)NC(C1OC(S(=O)C)C(C(C1O)O)O)C(Cl)C	0.782	0.314	0.004	0.351	0.377	0.171	0.004	0.06	0.382	0.437	0.202
Compound_276	CCOC(=O)C1CC(=NN1c1ncccc1Cl)Br	0.404	0.601	0.232	0.624	0.291	0.376	0.433	0.978	0.364	0.134	0.389
Compound_277	COC1=CC(=O)C=C(C1=O)OC	0.847	0.393	0.628	0.614	0.056	0.222	0.946	0.947	0.828	0.647	0.592
Compound_278	ClC(C(F)(F)F)Cl	0.949	0.068	0.433	0.583	0.347	0.289	0.891	0.883	0.584	0.999	0.931
Compound_279	NCC1CCC(CC1)C(=O)O	0.028	0.092	0.013	0.17	0.025	0.02	0.001	0.014	0.064	0.0	0.018
Compound_280	Brc1cc(Br)c(c(c1Br)Br)Br	0.969	0.08	0.905	0.651	0.194	0.641	0.999	0.991	0.914	1.0	0.442
Compound_281	Clc1cc(Cl)c(c(c1)Cl)N	0.93	0.218	0.933	0.615	0.162	0.149	0.997	0.545	0.832	0.992	0.399
Compound_282	c1ccc(nc1)NCCNc1ccccn1	0.047	0.537	0.284	0.417	0.035	0.499	0.003	0.02	0.422	0.038	0.436
Compound_283	CC(=O)c1c(Cl)ccc(c1Cl)F	0.926	0.086	0.888	0.615	0.475	0.432	0.992	0.976	0.501	0.998	0.625
Compound_284	CN(CCCC1(O)c2ccccc2CCc2c1cccc2)C	0.035	0.682	0.026	0.053	0.191	0.288	0.0	0.003	0.097	0.001	0.175
Compound_285	CCCCCCOC(=O)c1ccccc1O	0.696	0.381	0.151	0.661	0.378	0.132	0.087	0.4	0.59	0.877	0.786
Compound_286	OC(=O)c1nc2CCCCc2c2c1CCCC2	0.313	0.329	0.211	0.333	0.538	0.377	0.288	0.062	0.351	0.348	0.299
Compound_287	CCCCN(C(=O)N(CCCC)CCCC)CCCC	0.202	0.11	0.238	0.565	0.047	0.315	0.777	0.127	0.701	0.977	0.297
Compound_288	ClCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.941	0.505	0.547	0.57	0.849	0.885	0.969	0.951	0.769	0.995	0.777
Compound_289	ClCCOc1ccc(cc1)C(=O)c1ccccc1	0.794	0.627	0.83	0.72	0.803	0.978	0.982	0.652	0.832	0.879	0.981
Compound_290	COC(=O)C=C1CCCC1	0.924	0.307	0.776	0.646	0.375	0.106	0.993	0.997	0.939	0.991	0.904
Compound_291	CCOc1cc(ccc1C(=O)OCC)CC(=O)O	0.034	0.213	0.915	0.384	0.513	0.233	0.063	0.21	0.213	0.29	0.223
Compound_292	Cc1cc(N)c(cc1Cl)S(=O)(=O)O	0.384	0.325	0.944	0.315	0.749	0.622	0.956	0.064	0.372	0.26	0.186
Compound_293	CCOC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)N(=O)=O)c1ccc(cc1)OC	0.624	0.75	0.472	0.562	0.727	0.753	0.396	0.355	0.335	0.061	0.563
Compound_294	CN=C(NN(=O)=O)N	0.359	0.112	0.767	0.384	0.212	0.16	0.002	0.591	0.607	0.749	0.698
Compound_295	CC(c1ccc(cc1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C	0.777	0.19	0.367	0.546	0.116	0.241	0.975	0.269	0.832	0.915	0.608
Compound_296	C[n+]1cccc(c1)OC(=O)N(CCCCCCN(C(=O)Oc1ccc[n+](c1)C)C)C	0.206	0.671	0.778	0.574	0.068	0.571	0.049	0.886	0.436	0.576	0.568
Compound_297	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCC(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.7	0.605	0.287	0.684	0.969	0.981	0.683	0.953	0.737	0.967	0.916
Compound_298	Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)ccc(c2)S(=O)(=O)O	0.795	0.428	0.999	0.64	0.877	0.663	0.722	0.939	0.447	0.555	0.243
Compound_299	O=C1C=CC(=O)N1c1ccccc1	0.727	0.52	0.714	0.624	0.198	0.226	0.848	0.332	0.572	0.957	0.487
Compound_300	OC1CC(C)C(=O)C(C1)(C)C	0.682	0.268	0.061	0.596	0.134	0.136	0.366	0.299	0.175	0.864	0.194
Compound_301	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O	0.893	0.261	0.047	0.685	0.121	0.174	0.808	0.033	0.042	0.951	0.087
Compound_302	CCCC[N+](CCCC)(CCCC)CCCC	0.299	0.786	0.293	0.634	0.039	0.393	0.965	0.437	0.774	0.684	0.224
Compound_303	OC(=O)C(C)(C)C	0.52	0.025	0.064	0.158	0.064	0.006	0.945	0.1	0.217	0.199	0.647
Compound_304	CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2	0.053	0.663	0.155	0.096	0.286	0.312	0.007	0.036	0.426	0.465	0.141
Compound_305	CCOC(=O)C(C(=C)C)O	0.679	0.148	0.148	0.667	0.096	0.013	0.432	0.841	0.117	0.626	0.877
Compound_306	IC(I)I	0.902	0.231	0.324	0.575	0.708	0.294	0.686	0.983	0.739	1.0	0.758
Compound_307	Cc1ccc(c(c1)O)C(C)C	0.655	0.067	0.887	0.629	0.258	0.116	0.233	0.84	0.074	0.978	0.339
Compound_308	CSCCC=O	0.66	0.093	0.277	0.489	0.089	0.317	0.998	0.927	0.563	0.796	0.876
Compound_309	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=O)N)Cc1cccs1	0.053	0.285	0.009	0.158	0.396	0.371	0.004	0.394	0.369	0.341	0.087
Compound_310	COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C	0.354	0.707	0.031	0.317	0.081	0.421	0.349	0.084	0.348	0.038	0.614
Compound_311	NCC=C	0.3	0.053	0.105	0.528	0.091	0.007	0.011	0.386	0.178	0.445	0.703
Compound_312	C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C	0.967	0.139	0.398	0.562	0.663	0.205	0.982	0.944	0.11	0.938	0.706
Compound_313	O=C(NC1C(=O)N2C1S(=O)CC(=C)C2C(=O)OCc1ccc(cc1)N(=O)=O)Cc1ccccc1	0.621	0.347	0.201	0.415	0.685	0.364	0.041	0.935	0.381	0.987	0.459
Compound_314	O=N(=O)c1[nH]cnc1	0.352	0.194	0.568	0.383	0.221	0.686	0.0	0.376	0.799	0.797	0.777
Compound_315	ClCCCC(=O)Cl	0.906	0.063	0.27	0.67	0.17	0.077	0.999	0.998	0.047	0.99	0.991
Compound_316	FCC(F)(F)F	0.908	0.064	0.433	0.635	0.245	0.049	0.706	0.891	0.765	0.999	0.932
Compound_317	N#CC1CCCCC1	0.982	0.163	0.22	0.5	0.258	0.1	0.928	0.904	0.807	0.998	0.823
Compound_318	CCOC(CC)(C)C	0.812	0.038	0.125	0.492	0.035	0.027	0.742	0.222	0.608	0.996	0.917
Compound_319	COc1cc(OC)c(cc1NC(=O)c1cc2ccccc2cc1O)Cl	0.775	0.792	0.993	0.869	0.82	0.828	0.893	0.977	0.494	0.952	0.951
Compound_320	Clc1ccc(cn1)C	0.621	0.187	0.575	0.583	0.023	0.089	0.085	0.685	0.429	0.73	0.045
Compound_321	CCCCOC=C	0.778	0.054	0.134	0.534	0.071	0.028	0.998	0.764	0.708	0.996	0.872
Compound_322	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCC	0.964	0.009	0.461	0.741	0.566	0.132	0.999	0.969	0.416	1.0	0.942
Compound_323	CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl	0.257	0.09	0.181	0.619	0.426	0.1	0.959	0.706	0.497	0.968	0.195
Compound_324	O=N(=O)c1cc(ccc1C(=O)O)N(=O)=O	0.777	0.198	0.574	0.43	0.12	0.122	0.609	0.964	0.511	0.812	0.847
Compound_325	CCCCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.055	0.633	0.014	0.276	0.135	0.282	0.0	0.157	0.806	0.244	0.105
Compound_326	CC(Cn1cnc2c1c1ccccc1nc2N)C	0.431	0.654	0.927	0.356	0.561	0.813	0.058	0.782	0.56	0.073	0.222
Compound_327	OC[P+](CO)(CO)CO	0.696	0.222	0.115	0.459	0.681	0.17	0.118	0.824	0.59	0.243	0.624
Compound_328	CC1CC=CCCCCCCCCC(=O)C1	0.993	0.157	0.286	0.512	0.184	0.013	0.872	0.63	0.474	1.0	0.477
Compound_329	CC1=CCC2C(C1)C(=O)OC2=O	0.741	0.422	0.37	0.618	0.147	0.037	0.809	0.995	0.905	0.973	0.663
Compound_330	FC(c1n[nH]c(=O)s1)(F)F	0.335	0.341	0.313	0.476	0.245	0.115	0.15	0.767	0.577	0.362	0.651
Compound_331	N#Cc1ccc(c(c1)Cl)Cl	0.973	0.127	0.923	0.676	0.538	0.212	0.996	0.98	0.713	0.994	0.891
Compound_332	Cc1cccc2c1n1cnnc1s2	0.468	0.673	0.888	0.557	0.428	0.769	0.934	0.966	0.852	0.725	0.204
Compound_333	CC(N(=O)=O)C	0.615	0.063	0.386	0.495	0.053	0.156	0.31	0.909	0.78	0.998	0.85
Compound_334	ClP(c1ccccc1)Cl	0.868	0.398	0.849	0.679	0.248	0.047	0.998	0.975	0.984	1.0	0.566
Compound_335	CCN(CC(CNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)O)CC	0.215	0.601	0.96	0.334	0.955	0.772	0.071	0.8	0.396	0.656	0.877
Compound_336	O=N(=O)c1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C	0.065	0.644	0.579	0.378	0.093	0.612	0.997	0.099	0.473	0.77	0.796
Compound_337	O=C=Nc1ccccc1Cc1ccccc1N=C=O	0.57	0.685	0.926	0.622	0.635	0.792	0.999	0.765	0.822	0.969	0.908
Compound_338	CC(=O)Oc1ccc(cc1)C	0.636	0.117	0.763	0.684	0.394	0.099	0.493	0.347	0.758	0.649	0.067
Compound_339	O=C1OC(=O)c2c1cc(cc2)C(=O)O	0.602	0.105	0.668	0.37	0.148	0.167	0.952	0.326	0.592	0.025	0.413
Compound_340	Clc1ccc(cc1)Oc1ccc(cc1NC(=O)c1ccc(c(c1)N=NC(C(=O)Nc1cc(Cl)c(cc1C)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(ccc1Oc1ccc(cc1)Cl)C(F)(F)F)C(=O)C)Cl)C(F)(F)F	0.642	0.632	0.989	0.749	0.844	0.704	0.581	0.969	0.412	0.985	0.756
Compound_341	Nc1ccc(cc1)O	0.643	0.381	0.948	0.701	0.414	0.314	0.943	0.836	0.95	0.465	0.918
Compound_342	OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O	0.693	0.49	0.272	0.424	0.146	0.62	0.905	0.024	0.101	0.803	0.948
Compound_343	O=CC[C@@H]1CC=C(C1(C)C)C	0.924	0.316	0.338	0.579	0.314	0.138	0.467	0.972	0.636	0.991	0.981
Compound_344	COC(=O)CC(c1ccc(cc1)OC)OC	0.485	0.178	0.459	0.663	0.409	0.064	0.969	0.313	0.432	0.123	0.219
Compound_345	SCCSCC(SCCS)CS	0.279	0.212	0.067	0.455	0.521	0.443	0.963	0.211	0.589	0.991	0.459
Compound_346	CCC(=O)C=CC1C(=CCCC1(C)C)C	0.947	0.202	0.622	0.639	0.346	0.077	0.193	0.955	0.473	0.998	0.887
Compound_347	OC(=O)c1ccc(cc1)C(C)(C)C	0.529	0.093	0.138	0.336	0.208	0.343	0.895	0.341	0.32	0.108	0.18
Compound_348	N1CCC(CC1)COC(c1ccccc1)c1ccccc1	0.028	0.348	0.019	0.321	0.059	0.511	0.064	0.003	0.164	0.094	0.054
Compound_349	CCCCCCCCCC(=O)N(C)C	0.879	0.057	0.203	0.507	0.012	0.117	0.15	0.195	0.648	0.793	0.523
Compound_350	COC(=O)c1cccc(c1)C(=O)OC	0.775	0.109	0.777	0.573	0.036	0.098	0.978	0.008	0.895	0.158	0.232
Compound_351	COCCOc1cc(N=Nc2ccc(cc2)Nc2nc(NCCCN(CC)CC)nc(n2)NCCCN(CC)CC)c(cc1NN=C1C(=O)c2cc(N)ccc2C=C1S(=O)(=O)O)NC(=O)C	0.697	0.679	0.927	0.485	0.665	0.657	0.878	0.926	0.412	0.286	0.596
Compound_352	O=CC(=CC1OCC(CO1)(C)C)C	0.884	0.332	0.636	0.674	0.226	0.52	0.985	0.999	0.779	0.992	0.594
Compound_353	O=C1O[C@H]([C@H]2[C@@H]1C2(C)C)C(Br)(Br)Br	0.756	0.251	0.246	0.643	0.377	0.212	0.966	0.978	0.421	0.881	0.53
Compound_354	FC=C	0.932	0.086	0.433	0.578	0.134	0.022	0.934	0.988	0.912	0.999	0.873
Compound_355	OCC1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C	0.804	0.343	0.123	0.494	0.525	0.802	0.778	0.373	0.602	0.301	0.597
Compound_356	ClCC(CBr)Br	0.941	0.109	0.529	0.629	0.419	0.138	0.997	0.984	0.795	1.0	0.957
Compound_357	O=C(CCC(=O)N(CCCCCNC(=O)OCc1ccccc1)O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O	0.119	0.336	0.019	0.268	0.066	0.645	0.016	0.572	0.41	0.117	0.584
Compound_358	c1cc2cccc3c2c(c1)CC3	0.695	0.712	0.913	0.579	0.243	0.477	0.953	0.963	0.928	0.999	0.889
Compound_359	O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.906	1.0	0.266	0.906	0.749	0.911	0.204	0.996	0.116	0.955	0.087
Compound_360	CCOCCOC(=O)CBr	0.833	0.055	0.48	0.688	0.579	0.136	0.982	0.739	0.5	0.999	0.929
Compound_361	Cc1ncn(c1)c1cc(cc(c1)C(F)(F)F)N(=O)=O	0.486	0.543	0.67	0.72	0.513	0.412	0.752	0.8	0.645	0.171	0.849
Compound_362	CCCCC=C	0.912	0.064	0.33	0.66	0.173	0.004	0.995	0.987	0.462	0.999	0.833
Compound_363	CCCc1ccccc1	0.704	0.131	0.443	0.566	0.055	0.06	0.997	0.487	0.825	0.996	0.261
Compound_364	Cc1ccc(c(c1)[C@H](c1ccccc1)CCN(C(C)C)C(C)C)O	0.304	0.386	0.377	0.266	0.165	0.92	0.006	0.259	0.347	0.035	0.087
Compound_365	CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)NC(=O)C(=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)C)CCN(CC5)CC(C)C	0.808	0.468	0.007	0.41	0.159	0.737	0.991	0.97	0.424	0.229	0.259
Compound_366	Brc1ccc2c3c1ccc1c3c(cc2)c(cc1Br)Br	0.992	0.567	0.976	0.627	0.624	0.661	0.998	0.892	0.929	1.0	0.918
Compound_367	O=N(=O)OCCNC(=O)c1cccnc1	0.049	0.336	0.053	0.282	0.013	0.075	0.003	0.01	0.184	0.052	0.087
Compound_368	COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC	0.979	0.558	0.968	0.782	0.794	0.656	0.975	0.982	0.845	0.99	0.768
Compound_369	CC(=O)OCCc1ccccc1	0.488	0.12	0.59	0.649	0.079	0.055	0.998	0.546	0.959	0.193	0.401
Compound_370	CCCCCCCCCCC(c1ccc(cc1)S(=O)(=O)O)C	0.756	0.216	0.523	0.322	0.929	0.289	0.918	0.229	0.402	0.898	0.111
Compound_371	CCC(C(c1ccc(c(c1)O)O)O)NC(C)C	0.041	0.184	0.075	0.171	0.049	0.005	0.0	0.036	0.039	0.062	0.025
Compound_372	Oc1cccc(c1)N(=O)=O	0.97	0.176	0.729	0.557	0.621	0.128	0.998	0.94	0.409	0.886	0.93
Compound_373	NCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N	0.12	0.338	0.053	0.507	0.212	0.488	0.006	0.091	0.384	0.001	0.091
Compound_374	OC(=O)CC(C(=O)O)CP1(=O)Oc2ccccc2c2c1cccc2	0.438	0.55	0.456	0.405	0.868	0.396	0.778	0.489	0.411	0.401	0.5
Compound_375	CCC12COC(N2C(OC1)C(C)C)C(C)C	0.184	0.246	0.074	0.34	0.04	0.078	0.017	0.265	0.298	0.658	0.739
Compound_376	CCO[C@@H]1[C@@H](OC)[C@@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C	0.609	0.87	0.025	0.255	0.416	0.475	0.1	0.777	0.276	0.32	0.534
Compound_377	Clc1cc(Cl)c(cc1N)Cl	0.904	0.218	0.97	0.605	0.078	0.463	0.997	0.99	0.76	0.992	0.399
Compound_378	COC1=C(C)C(=O)C2=C(C1=O)C(COC(=O)N)C1(N2CC2C1N2)OC	0.625	0.757	0.013	0.16	0.845	0.835	0.969	0.041	0.144	0.538	0.895
Compound_379	O=C(c1ccccc1)ONC(=N)N	0.347	0.382	0.919	0.459	0.029	0.499	0.299	0.01	0.499	0.073	0.225
Compound_380	CCCCC(COC(=O)CSCC(=O)OCC(CCCC)CC)CC	0.722	-0.0	0.098	0.664	0.371	0.216	0.995	0.743	0.664	0.995	0.942
Compound_381	CCOC(=O)c1ccc(nc1)C#Cc1ccc2c(c1)C(C)(C)CCS2	0.372	0.695	0.919	0.716	0.691	0.706	0.089	0.599	0.293	0.408	0.525
Compound_382	COC(=O)c1ccccc1c1ccc(cc1)CBr	0.785	0.495	0.941	0.783	0.344	0.921	0.998	0.552	0.665	0.632	0.797
Compound_383	Brc1c(CCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.693	0.396	0.572	0.594	0.603	0.316	0.993	0.983	0.487	0.999	0.777
Compound_384	CC(COC(=O)C=CC(=O)OCC(C)C)C	0.946	0.074	0.349	0.752	0.739	0.288	0.995	0.988	0.69	0.996	0.901
Compound_385	OCCC=CCC	0.772	0.071	0.071	0.52	0.112	0.018	0.958	0.144	0.343	0.981	0.79
Compound_386	FC(C(F)(F)F)(C(F)(F)F)F	0.934	0.065	0.726	0.635	0.393	0.036	0.973	0.394	0.246	1.0	0.9
Compound_387	Clc1cc(Cl)c2c(c1)oc1c2cc(cc1C(C)(C)C)Cl	0.616	0.611	0.945	0.649	0.719	0.794	0.774	0.887	0.668	0.997	0.972
Compound_388	OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1	0.91	0.403	0.067	0.263	0.91	0.104	0.947	0.54	0.067	0.146	0.86
Compound_389	O=N(=O)c1cc(ccc1Cl)C(F)(F)F	0.985	0.454	0.811	0.747	0.581	0.228	0.999	0.998	0.569	0.989	0.936
Compound_390	CCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC	0.964	0.009	0.461	0.741	0.438	0.112	0.999	0.969	0.416	1.0	0.942
Compound_391	CCOC(=O)C=C1SC(C(=O)N1C)N1CCCCC1	0.211	0.616	0.224	0.319	0.56	0.257	0.101	0.654	0.279	0.09	0.272
Compound_392	Oc1ccccc1Cc1ccccc1	0.823	0.59	0.807	0.662	0.574	0.728	0.968	0.989	0.777	0.96	0.653
Compound_393	C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C	0.802	0.616	0.478	0.652	0.649	0.902	0.959	0.972	0.533	0.922	0.433
Compound_394	O=C1CCCC(=O)C1	0.916	0.124	0.32	0.482	0.003	0.054	0.928	0.65	0.618	0.889	0.762
Compound_395	C=CCOCC(CO)(CO)CC	0.934	0.161	0.11	0.628	0.565	0.358	0.806	0.901	0.138	0.784	0.852
Compound_396	FC(C(F)(F)F)(C(F)(F)O)OC(C(S(=O)(=O)O)(F)F)(F)F	0.286	0.238	0.02	0.506	0.27	0.278	0.572	0.553	0.352	0.247	0.247
Compound_397	Clc1ccc(c(c1)Cl)C(=O)Cl	0.949	0.088	0.742	0.764	0.447	0.302	0.997	0.996	0.729	0.999	0.791
Compound_398	SCCCS(=O)(=O)O	0.432	0.079	0.029	0.255	0.22	0.264	0.897	0.124	0.351	0.484	0.223
Compound_399	OC1C(O)CC(CC1O)(O)C(=O)O	0.266	0.22	0.034	0.212	0.103	0.152	0.012	0.547	0.117	0.569	0.006
Compound_400	OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O	0.646	0.096	0.361	0.4	0.75	0.654	0.893	0.65	0.638	0.666	0.424
Compound_401	OC(=O)c1ncc(c(c1Cl)Cl)Cl	0.102	0.228	0.647	0.4	0.169	0.225	0.186	0.523	0.706	0.573	0.247
Compound_402	OCCN1CCOCC1	0.039	0.119	0.11	0.097	0.017	0.021	0.007	0.12	0.145	0.044	0.038
Compound_403	C1CCC(CC1)NSc1nc2c(s1)cccc2	0.652	0.171	0.836	0.599	0.571	0.712	0.089	0.961	0.708	0.95	0.087
Compound_404	O=NC=c1ccn(cc1)COCn1ccc(=CN=O)cc1	0.24	0.574	0.504	0.396	0.331	0.686	0.019	0.968	0.316	0.791	0.614
Compound_405	NC(=O)CI	0.239	0.063	0.034	0.366	0.051	0.156	0.088	0.704	0.464	0.391	0.703
Compound_406	FC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)O)F	0.899	0.064	0.388	0.605	0.292	0.039	0.949	0.065	0.252	0.916	0.96
Compound_407	CCOC(=O)CC1(C)OCCO1	0.751	0.325	0.407	0.644	0.166	0.076	0.985	0.697	0.305	0.988	0.873
Compound_408	CC(=O)COc1c(C)cccc1C	0.204	0.193	0.845	0.61	0.015	0.084	0.336	0.771	0.572	0.688	0.567
Compound_409	CC(CCCC(CCCC(C)C)C)CCCC1(C)CCc2c(O1)c(C)c(c(c2)O)C	0.595	0.592	0.538	0.558	0.671	0.254	0.49	0.303	0.209	0.997	0.685
Compound_410	O=C1NC(=O)C2C1CCC2	0.084	0.364	0.105	0.241	0.061	0.156	0.206	0.121	0.486	0.195	0.411
Compound_411	Oc1ccc(cc1)S(=O)(=O)O	0.724	0.313	0.914	0.453	0.395	0.399	0.636	0.061	0.394	0.323	0.087
Compound_412	IC#CCOCCOC(=O)Nc1ccccc1	0.776	0.468	0.836	0.704	0.422	0.835	0.838	0.96	0.441	0.244	0.829
Compound_413	O=c1[nH]c2c([nH]1)ccc(c2)NC(=O)C(C(=O)C)N=Nc1ccccc1OCCOc1ccccc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C	0.389	0.671	0.965	0.563	0.6	0.688	0.672	0.24	0.448	0.445	0.625
Compound_414	CN(CCC(c1ccccc1Cl)(c1ccccc1)O)C	0.072	0.426	0.169	0.164	0.492	0.386	0.001	0.014	0.184	0.006	0.385
Compound_415	Oc1ccc(cc1)NS(=O)(=O)c1ccccc1	0.105	0.215	0.288	0.4	0.655	0.838	0.181	0.279	0.575	0.04	0.262
Compound_416	BrCC(COc1c(Br)cc(cc1Br)Br)Br	0.872	0.168	0.933	0.77	0.667	0.668	0.997	0.956	0.337	0.999	0.938
Compound_417	COC(=O)C(C(OC(C(OC(C(F)(F)F)(C(=O)O)F)(F)F)(C(F)(F)F)F)(F)F)(F)F	0.757	0.056	0.107	0.576	0.425	0.095	0.691	0.957	0.285	0.042	0.849
Compound_418	COC1CC(CCC1OC(=O)C(CO)(CO)C)CC(C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(OC)C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)C1)C)C)O)OC)C)C)C)C	0.949	0.91	0.041	0.832	0.754	0.886	0.008	0.971	0.791	0.276	0.425
Compound_419	CCCCCCCCCCCO	0.928	0.03	0.113	0.556	0.069	0.063	0.937	0.494	0.204	0.901	0.571
Compound_420	c1ccc(cc1)C=CCN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.055	0.535	0.11	0.159	0.235	0.799	0.01	0.873	0.628	0.04	0.078
Compound_421	OC(c1ccccc1)(c1ccccc1)C#CCN1CCCC1	0.24	0.404	0.224	0.06	0.136	0.924	0.002	0.004	0.343	0.106	0.33
Compound_422	CCOCCOCCOCCOCCOCC	0.774	0.046	0.659	0.526	0.11	0.107	0.927	0.051	0.421	0.997	0.824
Compound_423	O=C(C(F)(F)F)OC(=O)C(F)(F)F	0.862	0.036	0.706	0.66	0.346	0.028	0.728	0.994	0.423	0.575	0.961
Compound_424	ClN1C(=O)N(C(C1=O)(C)C)Cl	0.337	0.401	0.261	0.604	0.066	0.07	0.211	0.993	0.554	0.562	0.561
Compound_425	OC(c1ccc(cc1)C(C)(C)C)CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O	0.029	0.323	0.111	0.077	0.611	0.837	0.008	0.033	0.35	0.143	0.064
Compound_426	CC(=O)Nc1ccc(cc1)c1ccc(o1)C=NN1CC(=O)NC1=O	0.271	0.429	0.885	0.67	0.259	0.65	0.611	0.924	0.133	0.049	0.606
Compound_427	CCN(c1cccc(c1)c1ccnc2n1ncc2C#N)C(=O)C	0.487	0.664	0.069	0.649	0.359	0.553	0.362	0.029	0.664	0.072	0.649
Compound_428	CC(P(=O)(O)O)(P(=O)(O)O)O	0.306	0.12	0.016	0.257	0.174	0.098	0.112	0.003	0.605	0.139	0.191
Compound_429	COc1ccc2c(c1)n(CC(=O)O)c(c2C(=O)c1ccc(cc1)F)C	0.642	0.616	0.758	0.38	0.944	0.62	0.956	0.085	0.448	0.093	0.641
Compound_430	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CCC(=O)O)C)N	0.016	0.112	0.006	0.155	0.449	0.1	0.0	0.054	0.389	0.018	0.059
Compound_431	S=C=Nc1ccc(c(c1)C(F)(F)F)C#N	0.821	0.521	0.867	0.772	0.832	0.431	0.997	0.969	0.465	0.964	0.981
Compound_432	O=C(C(C)C)Nc1cccc(c1)C(F)(F)F	0.799	0.477	0.865	0.766	0.121	0.092	0.95	0.989	0.34	0.33	0.482
Compound_433	Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O	0.914	0.648	0.445	0.653	0.909	0.981	0.99	0.88	0.596	0.765	0.301
Compound_434	CN1C[C@@H](CC2[C@H]1Cc1c[nH]c3c1c2ccc3)/C(=N/[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)/O	0.742	0.599	0.12	0.154	0.57	0.653	0.877	0.147	0.159	0.075	0.346
Compound_435	CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2	0.484	0.644	0.115	0.173	0.208	0.565	0.045	0.064	0.288	0.081	0.097
Compound_436	O=CCC(C)C	0.817	0.063	0.712	0.476	0.024	0.098	0.989	0.37	0.627	0.947	0.817
Compound_437	CCN(C(CN1c2ccccc2Sc2c1cccc2)C)CC	0.059	0.603	0.451	0.057	0.908	0.096	0.019	0.01	0.058	0.119	0.087
Compound_438	ClCC(CCl)Cl	0.917	0.109	0.529	0.629	0.432	0.267	0.993	0.984	0.905	0.999	0.939
Compound_439	OCc1ccc2c(c1)C(CC(O2)O)c1ccccc1	0.429	0.643	0.66	0.529	0.842	0.973	0.585	0.452	0.305	0.742	0.467
Compound_440	CN(C)C	0.65	0.109	0.044	0.21	0.167	0.084	0.035	0.937	0.82	0.917	0.393
Compound_441	CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)O)C	0.65	0.697	0.853	0.46	0.301	0.635	0.093	0.833	0.198	0.221	0.418
Compound_442	OCCOc1c(Br)cc(cc1Br)Br	0.675	0.122	0.495	0.682	0.67	0.709	0.965	0.801	0.316	0.982	0.813
Compound_443	COc1cc(ccc1N)N(=O)=O	0.779	0.212	0.994	0.619	0.058	0.25	0.979	0.992	0.807	0.935	0.862
Compound_444	COCCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.952	0.692	0.926	0.323	0.647	0.484	0.052	0.287	0.85	0.061	0.775
Compound_445	Clc1ccc(cc1)c1[nH]c(=O)c2c1c(=O)[nH]c2c1ccc(cc1)Cl	0.371	0.746	0.476	0.382	0.357	0.777	0.954	0.171	0.524	0.72	0.939
Compound_446	ClC1CC(C(C1(Cl)Cl)Cl)(Cl)Cl	0.96	0.35	0.603	0.593	0.733	0.655	0.991	0.639	0.363	0.998	0.697
Compound_447	CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C	0.945	0.517	0.722	0.686	0.961	0.862	0.992	0.984	0.719	0.99	0.99
Compound_448	OC(=O)CNC(=O)c1ccccc1O	0.126	0.41	0.158	0.306	0.052	0.063	0.13	0.05	0.062	0.024	0.024
Compound_449	S=c1scc([nH]1)c1ccncc1	0.19	0.562	0.169	0.449	0.045	0.527	0.298	0.049	0.665	0.36	0.72
Compound_450	O=C1C2C(C2N(=O)=O)C(=O)N1Cc1ccccc1	0.306	0.617	0.43	0.503	0.059	0.499	0.103	0.329	0.562	0.613	0.401
Compound_451	N#CC1(C)CC(=O)CC(C1)(C)C	0.967	0.206	0.199	0.513	0.241	0.092	0.167	0.812	0.581	0.701	0.634
Compound_452	Nc1ccnc(=O)[nH]1	0.059	0.277	0.1	0.437	0.157	0.028	0.008	0.007	0.797	0.017	0.178
Compound_453	O=N(=O)c1cc(Br)c(c(c1)N(=O)=O)N	0.989	0.282	0.972	0.708	0.666	0.65	0.985	0.981	0.821	0.999	0.684
Compound_454	CC1CCC2=C(C1)C(=O)OC2=O	0.843	0.541	0.373	0.481	0.15	0.149	0.919	0.949	0.6	0.959	0.205
Compound_455	FC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(C(F)(F)F)OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F	0.91	0.151	0.473	0.635	0.589	0.149	0.992	0.735	0.252	0.981	0.962
Compound_456	S=C1SCN(CN1Cc1ccccc1)Cc1ccccc1	0.333	0.508	0.287	0.272	0.09	0.981	0.964	0.109	0.911	0.969	0.237
Compound_457	CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)OC(C)(C)C)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O	0.952	0.667	0.005	0.536	0.639	0.821	0.217	0.522	0.389	0.261	0.918
Compound_458	CCOC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3	0.589	0.734	0.227	0.244	0.872	0.667	0.353	0.034	0.359	0.413	0.83
Compound_459	C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(CCC12)O	0.981	1.0	0.117	0.433	0.959	0.873	0.014	0.961	0.428	0.992	0.245
Compound_460	NCCCCCCCCC=CCCCCCCOCC	0.649	0.157	0.111	0.481	0.112	0.421	0.481	0.03	0.277	0.94	0.277
Compound_461	OCC=C	0.782	0.104	0.183	0.572	0.296	0.072	0.962	0.981	0.123	0.627	0.888
Compound_462	O=C=Nc1cccc2c1cccc2N=C=O	0.923	0.8	0.985	0.67	0.359	0.347	0.993	0.989	0.837	0.993	0.982
Compound_463	CCCCCCCCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.543	0.121	1.0	0.987	0.703	1.0	0.856
Compound_464	O=C1CCC2OC1OC2	0.71	0.368	0.086	0.472	0.029	0.229	0.84	0.768	0.273	0.754	0.194
Compound_465	COC(=O)[C@@]1(O)C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3	0.383	0.798	0.026	0.417	0.356	0.098	0.168	0.077	0.166	0.004	0.473
Compound_466	NC(=O)CC(c1ccc(cc1)Cl)CC(=O)O	0.067	0.186	0.029	0.186	0.09	0.235	0.934	0.005	0.267	0.003	0.042
Compound_467	O=C(c1cccc(c1)C(=O)NC1CC(C)(C)NC(C1)(C)C)NC1CC(C)(C)NC(C1)(C)C	0.355	0.62	0.139	0.344	0.0	0.769	0.042	0.009	0.354	0.575	0.355
Compound_468	NC(=NCCCC(C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NCC(C2)C)N	0.294	0.418	0.01	0.183	0.263	0.436	0.336	0.038	0.318	0.016	0.201
Compound_469	O=c1oc(=O)c2c([nH]1)cccc2	0.476	0.511	0.896	0.485	0.443	0.306	0.842	0.363	0.819	0.142	0.447
Compound_470	CCCCCCCCC=CCCCCCCCC(=O)NCC(O)C	0.295	0.084	0.015	0.339	0.07	0.358	0.025	0.769	0.301	0.09	0.048
Compound_471	Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc2c(c1)C(=O)NC2=O	0.631	0.733	0.993	0.69	0.448	0.774	0.909	0.451	0.453	0.965	0.814
Compound_472	Oc1ccc2c(c1)[nH]c(n2)c1cscn1	0.529	0.753	0.726	0.476	0.536	0.677	0.361	0.092	0.552	0.638	0.782
Compound_473	CC(C(c1ccc(cc1)O)c1ccc(cc1)O)C	0.92	0.622	0.338	0.616	0.949	0.966	0.963	0.637	0.4	0.733	0.737
Compound_474	N#Cc1ccccc1NC(=O)c1snc(c1Cl)Cl	0.752	0.632	0.969	0.743	0.534	0.7	0.985	0.873	0.822	0.925	0.788
Compound_475	NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCC(CC)C)CCN	0.031	0.507	0.012	0.18	0.207	0.384	0.002	0.021	0.319	0.07	0.087
Compound_476	CCCCNCC(=O)Nc1c(C)cccc1Cl	0.063	0.459	0.288	0.304	0.149	0.173	0.007	0.038	0.408	0.571	0.095
Compound_477	CNC(C1(CCC1)c1ccc(cc1)Cl)CC(C)C	0.081	0.178	0.729	0.383	0.411	0.638	0.038	0.041	0.397	0.019	0.125
Compound_478	OCC1OC(OC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)C(C(C1O)O)O	0.207	0.542	0.336	0.376	0.719	0.688	0.261	0.08	0.373	0.167	0.656
Compound_479	OC(=O)c1ccc(cc1)n1[nH]nnc1=S	0.427	0.43	0.097	0.367	0.077	0.893	0.652	0.074	0.463	0.419	0.458
Compound_480	NC(=NN=Cc1c(Cl)cccc1Cl)N	0.394	0.421	0.071	0.388	0.379	0.391	0.034	0.014	0.31	0.068	0.128
Compound_481	C[C@H]1C=CC=C2CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2CC(CC=C(C1)C)O[C@]1(C2)CC[C@@H](C(O1)C)C	0.875	1.0	0.258	0.651	0.925	0.877	0.489	0.988	0.891	0.917	0.089
Compound_482	CCCOP(=O)(OCCC)OCCC	0.842	0.095	0.55	0.551	0.088	0.043	0.995	0.319	0.548	0.985	0.61
Compound_483	CC(O)(C)C	0.65	0.051	0.132	0.473	0.03	0.009	0.722	0.119	0.679	0.846	0.785
Compound_484	Clc1ccc(c(c1)Cl)N1N=C(CC1(C)C(=O)O)C(=O)O	0.492	0.583	0.379	0.424	0.425	0.522	0.894	0.065	0.403	0.263	0.621
Compound_485	COc1ccc(cc1)C=C(C(=O)OC)C(=O)OC	0.92	0.424	0.693	0.68	0.294	0.545	0.632	0.441	0.819	0.944	0.893
Compound_486	C[C@H]([C@@H](O)C)O	0.606	0.281	0.059	0.473	0.06	0.032	0.914	0.045	0.388	0.374	0.562
Compound_487	COc1ccc2c(c1)ccc(c2)C(=CC(=O)C)O	0.687	0.804	0.863	0.705	0.649	0.963	0.969	0.918	0.726	0.576	0.955
Compound_488	CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O	0.312	0.472	0.3	0.229	0.17	0.237	0.001	0.25	0.095	0.009	0.398
Compound_489	CC(c1ccccc1)C(=O)O	0.024	0.091	0.019	0.218	0.055	0.009	0.753	0.005	0.133	0.084	0.051
Compound_490	OC(=O)CN(CC(=O)O)CCCN(CC(=O)O)CC(=O)O	0.025	0.067	0.013	0.037	0.189	0.016	0.006	0.276	0.631	0.063	0.321
Compound_491	COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1O)CCN(C)C	0.514	0.685	0.001	0.243	0.775	0.582	0.005	0.055	0.232	0.035	0.221
Compound_492	CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C	0.145	0.633	0.818	0.694	0.662	0.309	0.851	0.343	0.285	0.021	0.711
Compound_493	CCN(C(=O)C(=Cc1cc(O)c(c(c1)N(=O)=O)O)C#N)CC	0.68	0.47	0.375	0.662	0.812	0.526	0.059	0.998	0.419	0.985	0.918
Compound_494	CCOC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.389	0.256	0.942	0.748	0.116	0.09	0.986	0.978	0.458	0.813	0.384
Compound_495	CC(=O)N	0.201	0.086	0.045	0.239	0.007	0.005	0.126	0.015	0.746	0.503	0.277
Compound_496	CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)F)F	0.495	0.542	0.997	0.578	0.627	0.237	0.949	0.794	0.388	0.005	0.47
Compound_497	Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C	0.606	0.686	0.997	0.71	0.882	0.889	0.927	0.671	0.471	0.993	0.692
Compound_498	CCCCCCCCCCCCCCCCCC(=O)OCC([C@H]1OC[C@H]([C@@H]1O)O)O	0.769	0.441	0.048	0.73	0.188	0.134	0.903	0.737	0.203	0.961	0.087
Compound_499	Oc1ccc(cc1C(c1ccccc1)(C)C)C(c1ccccc1)(C)C	0.952	0.452	0.832	0.685	0.978	1.0	0.372	0.985	0.717	0.997	0.9
Compound_500	ON=C(c1ccccc1)N	0.55	0.415	0.686	0.49	0.015	0.378	0.314	0.112	0.646	0.144	0.464
Compound_501	CCCCCCCCCCCCCCCC[N+](C)(C)C	0.94	0.689	0.042	0.664	0.056	0.823	0.992	0.767	0.623	0.082	0.238
Compound_502	COc1ccc(c(c1)NC(=O)C)OC	0.353	0.357	0.588	0.531	0.243	0.095	0.669	0.004	0.503	0.076	0.316
Compound_503	OCCCCCCCCCCC(C)C	0.928	0.097	0.477	0.527	0.061	0.037	0.923	0.164	0.06	0.264	0.356
Compound_504	Cc1ccc(cc1)OS(=O)(=O)c1c(C)cc(cc1C)C	0.738	0.633	0.929	0.703	0.811	0.624	0.425	0.511	0.433	0.967	0.155
Compound_505	CCCCC[C@H](CC[C@@H]1[C@@H](O)C[C@@H]2[C@H]1Cc1cccc(c1C2)OCC(=O)O)O	0.467	0.703	0.087	0.355	0.422	0.328	0.377	0.22	0.1	0.976	0.587
Compound_506	CNCCCC1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F	0.303	0.597	0.083	0.349	0.5	0.21	0.082	0.039	0.81	0.011	0.703
Compound_507	OC(=O)CC1=C(C)C(=Cc2ccc(cc2)S(=O)C)c2c1cc(F)cc2	0.053	0.615	0.759	0.255	0.672	0.269	0.573	0.594	0.213	0.993	0.592
Compound_508	OC(=O)C(c1cc(ccc1O)S(=O)(=O)O)NCCNC(c1cc(ccc1O)S(=O)(=O)O)C(=O)O	0.045	0.389	0.352	0.233	0.417	0.525	0.024	0.033	0.114	0.111	0.375
Compound_509	CCSC(=O)N(CC(C)C)CC(C)C	0.103	0.07	0.812	0.602	0.073	0.083	0.061	0.506	0.262	0.996	0.564
Compound_510	O=C1N=C2N(C1)Cc1c(N2)ccc(c1Cl)Cl	0.568	0.505	0.881	0.556	0.295	0.7	0.033	0.919	0.452	0.056	0.225
Compound_511	Clc1cc2c(cc1Cl)oc1c2c(Cl)c(cc1)Cl	0.735	0.543	0.99	0.578	0.787	0.808	0.821	0.921	0.709	0.999	0.991
Compound_512	Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)c1c2cc(Br)c(=O)c(c2oc2c1cc(Br)c(c2Br)O)Br	0.695	0.702	0.958	0.473	0.723	0.655	0.996	0.92	0.435	0.772	0.964
Compound_513	NC1CC2CCC(C1)N2Cc1ccccc1	0.118	0.254	0.033	0.133	0.002	0.211	0.0	0.01	0.244	0.481	0.028
Compound_514	Oc1ccc(cc1)c1c(Cl)c(Cl)c(c(c1Cl)Cl)O	0.984	0.681	0.948	0.831	0.952	0.888	0.985	0.98	0.939	0.986	0.99
Compound_515	N(Cc1ccccc1)CCNCc1ccccc1	0.026	0.373	0.082	0.329	0.025	0.557	0.028	0.012	0.058	0.112	0.189
Compound_516	CCCCC(C(=O)OOC(CCC(OOC(=O)C(CCCC)CC)(C)C)(C)C)CC	0.923	0.032	0.025	0.553	0.077	0.057	0.978	0.765	0.196	0.828	0.852
Compound_517	Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O	0.654	0.378	0.98	0.378	0.708	0.643	0.854	0.868	0.449	0.179	0.299
Compound_518	CCCCCCCCc1ccccc1O	0.756	0.293	0.529	0.567	0.283	0.327	0.434	0.948	0.95	0.99	0.664
Compound_519	CN(CCn1nnnc1SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)Cc1csc(n1)N)C	0.3	0.477	0.005	0.13	0.236	0.372	0.004	0.361	0.028	0.375	0.256
Compound_520	COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C	0.768	0.521	0.563	0.666	0.859	0.39	0.171	0.917	0.844	0.9	0.949
Compound_521	Oc1c(C)cc(cc1C)C(C)(C)C	0.63	0.051	0.386	0.575	0.333	0.921	0.152	0.403	0.934	0.988	0.5
Compound_522	Sc1nccs1	0.746	0.436	0.492	0.522	0.484	0.479	0.738	0.545	0.99	0.972	0.77
Compound_523	OC(=O)CSCC(=NC1CCSC1=O)O	0.229	0.382	0.018	0.271	0.572	0.131	0.372	0.028	0.26	0.127	0.235
Compound_524	ClCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl	0.952	0.99	0.239	0.908	0.671	0.738	0.967	0.953	0.377	0.489	0.191
Compound_525	O=C1C(c2ccc3c(n2)c(ccc3)N2C(=O)c3c(C2=O)c(Cl)c(c(c3Cl)Cl)Cl)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.715	0.606	0.982	0.504	0.765	0.674	0.949	0.997	0.442	0.429	0.926
Compound_526	COC1=CC(=O)OC(C1)C=Cc1ccccc1	0.854	0.886	0.431	0.733	0.207	0.7	0.469	0.878	0.961	0.224	0.365
Compound_527	COC12CCC3(CC1C(C(C)(C)C)(O)C)C14C2Oc2c4c(CC3NCC1)ccc2OC1OC(C(=O)O)C(C(C1O)O)O	0.616	0.774	0.001	0.394	0.385	0.656	0.143	0.152	0.211	0.471	0.685
Compound_528	Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N	0.562	0.295	0.966	0.379	0.648	0.612	0.516	0.196	0.458	0.031	0.138
Compound_529	O=C(CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OCCN1C(C)(C)CC(CC1(C)C)OC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.211	0.638	0.071	0.351	0.294	0.862	0.083	0.614	0.522	0.871	0.581
Compound_530	OCC(COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)O)(C)C)O	0.713	0.474	0.066	0.613	0.685	0.7	0.831	0.039	0.258	0.961	0.822
Compound_531	CCCCCCCCCCCC(=O)OCC([C@H]1OC[C@H]([C@@H]1O)O)O	0.769	0.441	0.048	0.73	0.188	0.134	0.903	0.737	0.203	0.961	0.087
Compound_532	CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC	0.926	0.076	0.24	0.581	0.482	0.514	1.0	0.946	0.691	1.0	0.818
Compound_533	CCNS(=O)(=O)c1cc(Cl)c(c(c1C)Cl)N	0.241	0.337	0.079	0.219	0.652	0.615	0.011	0.046	0.208	0.059	0.195
Compound_534	O[C@@H](C(=O)O)CCC(C)C	0.364	0.036	0.229	0.21	0.017	0.011	0.767	0.624	-0.003	0.027	0.01
Compound_535	OC(=O)c1ccc(cc1)Cl	0.591	0.085	0.262	0.409	0.297	0.133	0.981	0.101	0.248	0.316	0.211
Compound_536	CN(CCCN1c2ccccc2C(c2c1cccc2)(C)C)C	0.053	0.728	0.035	0.058	0.563	0.565	0.085	0.113	0.494	0.005	0.087
Compound_537	CC(Cc1ccccc1)NCCC#N	0.03	0.251	0.04	0.165	0.047	0.059	0.0	0.127	0.486	0.029	0.286
Compound_538	OCCNc1ccc(cc1N(=O)=O)Cl	0.771	0.23	0.929	0.562	0.622	0.111	0.003	0.754	0.453	0.049	0.634
Compound_539	NCCc1c[nH]c2c1cccc2	0.095	0.342	0.825	0.386	0.238	0.655	0.014	0.095	0.403	0.007	0.229
Compound_540	ClC(=CNc1ccccc1)C=Nc1ccccc1	0.32	0.729	0.877	0.636	0.495	0.542	0.073	0.973	0.765	0.983	0.902
Compound_541	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.061	0.598	0.105	0.071	0.599	0.162	0.012	0.139	0.362	0.272	0.175
Compound_542	OCCCCO	0.602	0.151	0.105	0.494	0.044	0.062	0.939	0.179	0.085	0.232	0.604
Compound_543	OCC(=O)C1(O)C(C)CC2C1(C)CC1OC31C2CCC1=CC(=O)C=CC31C	0.919	1.0	0.344	0.874	0.947	0.927	0.028	0.598	0.126	0.016	0.294
Compound_544	Fc1ccc(cc1)N1CCN(CC1)CCC(N=C(c1cccnc1)O)C	0.193	0.59	0.033	0.147	0.081	0.463	0.001	0.015	0.49	0.017	0.057
Compound_545	CNC(=O)c1nccc(c1)Oc1ccc(cc1)N	0.296	0.698	0.892	0.395	0.255	0.563	0.006	0.634	0.627	0.089	0.812
Compound_546	CCC(OC(CC)O)O	0.638	0.083	0.089	0.538	0.036	0.114	0.943	0.678	0.354	0.232	0.331
Compound_547	CC(C#N)O	0.757	0.217	0.03	0.472	0.111	0.052	0.841	0.235	0.534	0.72	0.814
Compound_548	CC(c1ccccc1)CC(C#N)(C)C	0.801	0.113	0.478	0.483	0.474	0.135	0.529	0.575	0.574	0.74	0.469
Compound_549	O=CN1CCOCC1	0.114	0.187	0.18	0.49	0.02	0.124	0.012	0.422	0.409	0.738	0.114
Compound_550	OCC1CO1	0.569	0.192	0.081	0.464	0.267	0.172	0.186	0.228	0.68	0.524	0.5
Compound_551	CCCN(=O)(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	0.153	0.56	0.135	0.423	0.347	0.576	0.016	0.383	0.363	0.625	0.374
Compound_552	COC(=O)c1ccc(c(c1)OC)CBr	0.315	0.186	0.943	0.724	0.29	0.826	0.403	0.265	0.783	0.707	0.695
Compound_553	Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O	0.605	0.752	0.886	0.469	0.586	0.595	0.987	0.576	0.95	0.248	0.918
Compound_554	Clc1nc(Cl)c(cc1Cl)Cl	0.831	0.225	0.956	0.659	0.384	0.579	0.995	0.968	0.975	0.968	0.198
Compound_555	CC(N=C(N=C(Nc1ccc(cc1)Cl)N)N)C	0.662	0.314	0.57	0.535	0.409	0.86	0.029	0.809	0.488	0.033	0.047
Compound_556	COC(=O)C(c1cccs1)(c1cccs1)O	0.179	0.609	0.133	0.478	0.347	0.653	0.975	0.795	0.822	0.028	0.793
Compound_557	Fc1ccc2c(c1)C(=O)C(C2)C	0.6	0.401	0.819	0.523	0.081	0.205	0.199	0.207	0.444	0.996	0.622
Compound_558	Brc1c(ccc2c1nccn2)NC1=NCCN1	0.053	0.471	0.105	0.183	0.653	0.651	0.003	0.014	0.306	0.016	0.14
Compound_559	CC[N+](Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C)CC	0.05	0.586	0.79	0.442	0.076	0.105	0.085	0.01	0.352	0.028	0.181
Compound_560	CSCC(=NOC(=O)NC)C(C)(C)C	0.165	0.043	0.189	0.378	0.296	0.082	0.013	0.23	0.491	0.105	0.692
Compound_561	COC(=O)OC(=O)OC	0.879	0.018	0.407	0.512	0.158	0.035	0.906	0.944	0.853	0.12	0.295
Compound_562	CCN(C(CC(=O)Nc1ccccc1)C)CC	0.312	0.38	0.308	0.28	0.028	0.048	0.003	0.061	0.312	0.269	0.142
Compound_563	CN(CCCNCCCN(C)C)C	0.061	0.229	0.0	0.162	0.014	0.007	0.001	0.663	0.35	0.016	0.149
Compound_564	CCCCC(CN1C(=O)C2C(C1=O)C1CC2C=C1)CC	0.585	0.84	0.228	0.581	0.495	0.163	0.76	0.476	0.407	0.997	0.547
Compound_565	CCc1ccc(cc1)CCc1ccccc1	0.56	0.552	0.672	0.578	0.331	0.558	0.993	0.654	0.606	0.996	0.781
Compound_566	CC(CC(CC(c1ccc(c(c1)C(CC(CC(C)C)C)C)O)C)C)C	0.813	0.074	0.862	0.563	0.493	0.961	0.223	0.849	0.536	0.948	0.174
Compound_567	O=C1OCC(=O)c2c1cccc2	0.702	0.485	0.899	0.484	0.02	0.106	0.905	0.005	0.421	0.102	0.83
Compound_568	Oc1cc2c(=O)cc(oc2cc1O)c1ccccc1	0.927	0.837	0.982	0.844	0.953	0.873	0.908	0.99	0.775	0.014	0.917
Compound_569	O=C(c1c(C)n2c3c1cccc3OCC2CN1CCOCC1)c1cccc2c1cccc2	0.768	0.66	0.822	0.379	0.522	0.671	0.976	0.273	0.43	0.632	0.755
Compound_570	O=c1[nH]c(=O)c2c3c1cccc3ccc2	0.426	0.784	0.873	0.402	0.163	0.578	0.942	0.83	0.659	0.612	0.842
Compound_571	N#Cc1c(C(=O)Nc2ccc(c(c2)C)N=Nc2ccc(cc2)N)c(Cl)c(c(c1Cl)Cl)Cl	0.967	0.675	0.993	0.774	0.836	0.71	0.999	0.974	0.499	0.901	0.935
Compound_572	CC(=O)OC1CN2CCC1CC2	0.14	0.391	0.037	0.167	0.024	0.023	0.004	0.162	0.357	0.118	0.055
Compound_573	CCCC(N1CCCC1)Cc1ccccc1	0.05	0.419	0.049	0.024	0.011	0.119	0.008	0.014	0.617	0.77	0.102
Compound_574	O=C(Oc1cc(N(=O)=O)c(cc1Cl)Cl)Oc1cc(N(=O)=O)c(cc1Cl)Cl	0.875	0.805	0.89	0.751	0.532	0.662	0.987	0.996	0.629	0.997	0.547
Compound_575	CC(=O)OCC(OCn1cnc2c1[nH]c(NC(=O)C)nc2=O)COC(=O)C	0.217	0.56	0.066	0.421	0.135	0.198	0.003	0.06	0.537	0.26	0.315
Compound_576	COC1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CCC1=O)C	0.945	0.97	0.036	0.754	0.892	0.927	0.01	0.794	0.056	0.999	0.346
Compound_577	NC(=O)NC(=O)O	0.325	0.128	0.008	0.154	0.459	0.059	0.012	0.047	0.542	0.004	0.252
Compound_578	O[C@H](CN1CCN(C[C@H]1C(=NC(C)(C)C)O)Cc1cccnc1)C[C@@H](C(=N[C@@H]1[C@H](O)Cc2c1cccc2)O)Cc1ccccc1	0.413	0.677	0.018	0.264	0.364	0.532	0.016	0.098	0.188	0.958	0.224
Compound_579	CCCCCCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)CC	0.252	0.699	0.665	0.555	0.874	0.723	0.998	0.969	0.536	0.916	0.888
Compound_580	CCCCC=O	0.826	0.081	0.268	0.536	0.026	0.176	0.997	0.966	0.818	0.982	0.837
Compound_581	FCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.823	0.502	0.616	0.629	0.642	0.563	0.993	0.836	0.786	0.954	0.676
Compound_582	COC1CCC2(CC1)NC(=O)NC2=O	0.19	0.491	0.062	0.212	0.054	0.362	0.349	0.118	0.3	0.002	0.382
Compound_583	CCCCCCC(c1ccc(cc1)O)c1ccc(cc1)O	0.97	0.573	0.453	0.622	0.949	0.966	0.963	0.986	0.664	0.993	0.937
Compound_584	CC1CCC(C(C1)OC(=O)C(O)C)C(C)C	0.844	0.275	0.011	0.492	0.105	0.059	0.827	0.453	0.35	0.86	0.092
Compound_585	OC[C@@H]1O[C@@H](OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O	0.671	0.758	0.002	0.586	0.675	0.652	0.743	0.122	0.388	0.646	0.778
Compound_586	CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CCl)c1ccccn1	0.36	0.702	0.09	0.546	0.433	0.646	0.683	0.791	0.308	0.415	0.711
Compound_587	CC(=CC(=O)C)C	0.911	0.1	0.655	0.668	0.054	0.005	0.625	0.989	0.951	1.0	0.986
Compound_588	CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC	0.871	0.003	0.147	0.692	0.079	0.061	0.997	0.357	0.154	0.997	0.915
Compound_589	Clc1ccc(c(c1)Cl)Oc1ccc(c(c1)C(=O)O)N(=O)=O	0.927	0.752	0.572	0.637	0.698	0.73	0.994	0.988	0.492	0.994	0.978
Compound_590	OCCN(CCC(SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(SCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C)CCO	0.215	0.137	0.198	0.265	0.776	0.542	0.932	0.247	0.467	0.025	0.523
Compound_591	CC(=S)N	0.281	0.068	0.435	0.479	0.018	0.026	0.421	0.49	0.959	0.994	0.622
Compound_592	CCCc1cc(Cl)cc2c1oc1c2c(Cl)cc(c1)Cl	0.467	0.622	0.836	0.715	0.661	0.762	0.472	0.787	0.573	0.996	0.922
Compound_593	OC(=O)CCCC(=O)C(=O)O	0.331	0.017	0.084	0.121	0.0	0.015	0.245	0.22	0.175	0.006	0.046
Compound_594	O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C	0.298	0.262	0.068	0.325	0.362	0.714	0.089	0.778	0.604	0.134	0.609
Compound_595	COc1c(CC=C(CCC(=O)OCCN2CCOCC2)C)c(O)c2c(c1C)COC2=O	0.648	0.718	0.382	0.721	0.56	0.779	0.974	0.81	0.058	0.719	0.58
Compound_596	O=C(c1ccccc1)Nc1ccc(c(c1)O)C(=O)O	0.606	0.854	0.625	0.679	0.725	0.098	0.984	0.114	0.371	0.603	0.302
Compound_597	OC(=O)c1cccnc1Cl	0.079	0.254	0.584	0.402	0.043	0.085	0.182	0.214	0.533	0.214	0.312
Compound_598	CC(c1ccc(cc1)OCC1OC1)(c1ccc(cc1)OCC1OC1)C	0.3	0.602	0.726	0.748	0.966	0.719	0.983	0.969	0.756	0.948	0.936
Compound_599	CC1OC(C)OC(OC(O1)C)C	0.704	0.07	0.6	0.624	0.052	0.075	0.904	0.974	0.696	0.981	0.427
Compound_600	CCC(OC)(C)C	0.815	0.024	0.042	0.465	0.018	0.01	0.901	0.683	0.699	0.96	0.85
Compound_601	CCCCCCOC(=O)N=C(c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)N	0.579	0.774	0.089	0.546	0.302	0.764	0.975	0.536	0.398	0.486	0.652
Compound_602	CCOC(=O)COc1cc(F)c(cc1NC(=O)C)N=C=S	0.315	0.498	0.772	0.622	0.118	0.315	0.384	0.476	0.426	0.873	0.204
Compound_603	CC1OC(=O)C(OC1=O)C	0.844	0.203	0.282	0.512	0.02	0.025	0.972	0.679	0.342	0.105	0.097
Compound_604	Nc1ccn(c(=O)n1)[C@@H]1CS[C@@H](O1)CO	0.389	0.121	0.084	0.428	0.638	0.098	0.04	0.328	0.287	0.0	0.642
Compound_605	CCC(COC1CCCCC1C(C)(C)C)O	0.888	0.409	0.008	0.492	0.235	0.242	0.9	0.622	0.491	0.887	0.767
Compound_606	Clc1ccc(c(c1)C(=O)c1ccccc1)N	0.605	0.618	0.892	0.682	0.618	0.78	0.997	0.846	0.793	0.985	0.985
Compound_607	ClCCN(c1ccc(cc1)CC(C(=O)O)N)CCCl	0.53	0.251	0.058	0.243	0.773	0.051	0.0	0.688	0.3	0.059	0.918
Compound_608	Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)N	0.977	0.578	0.994	0.816	0.553	0.649	0.999	0.834	0.747	0.994	0.765
Compound_609	c1ccc(cc1)B(c1ccccc1)c1ccccc1	0.924	0.405	0.736	0.557	0.876	0.898	1.0	0.853	0.979	0.998	0.69
Compound_610	N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(N1CCCCC1)C(=O)N	0.221	0.473	0.002	0.227	0.245	0.272	0.034	0.013	0.405	0.013	0.648
Compound_611	Clc1cc(Cl)c2c(c1)oc1c2cc(c(c1)Cl)C	0.564	0.507	0.889	0.68	0.747	0.823	0.733	0.854	0.653	0.998	0.978
Compound_612	Oc1cccc(c1)O	0.948	0.214	0.863	0.611	0.373	0.059	0.938	0.184	0.558	0.123	0.236
Compound_613	CC(C[N+](C)(C)C)OC(=O)N	0.017	0.055	0.008	0.285	0.036	0.008	0.003	0.007	0.036	0.003	0.151
Compound_614	NCCCC1NC(=O)C(CCCCNC(=O)C(CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(CC)C)Cc1ccccc1)CC1N=CN=C1)CC(=O)O)NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C1CSC(=N1)C(C(CC)C)N)CC(C)C)CCC(=O)O	0.21	0.529	0.012	0.114	0.4	0.65	0.014	0.133	0.406	0.166	0.087
Compound_615	ClC1C(=C(C(C1Cl)(Cl)Cl)Cl)Cl	0.917	0.67	0.852	0.609	0.749	0.652	0.998	0.753	0.427	0.998	0.818
Compound_616	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)(C)C	0.841	0.536	0.914	0.625	0.959	0.608	0.978	0.743	0.787	0.97	0.666
Compound_617	OC=C1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C	0.943	1.0	0.023	0.659	0.923	0.916	0.086	0.262	0.582	0.974	0.087
Compound_618	Nc1cc(=O)n(c(=O)n1C)C	0.061	0.296	0.168	0.372	0.098	0.018	0.006	0.013	0.621	0.002	0.187
Compound_619	CC(c1cc(C(C)C)c(c(c1N)C(C)C)N)C	0.548	0.252	0.901	0.576	0.141	0.222	0.637	0.231	0.876	0.84	0.526
Compound_620	CCCCCCCCCCCCCCCCOC(=O)C(CCCC)CC	0.875	0.012	0.172	0.684	0.087	0.055	0.999	0.565	0.634	0.997	0.905
Compound_621	N#CC(=C(c1n(C)nc(c1C)C)OC(=O)C(C)(C)C)c1ccc(cc1)C(C)(C)C	0.732	0.583	0.129	0.484	0.72	0.499	0.844	0.979	0.511	0.6	0.807
Compound_622	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)NC)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC	0.582	0.819	0.011	0.384	0.461	0.477	0.714	0.787	0.399	0.334	0.561
Compound_623	O=c1cc(Cl)[nH]nc1c1ccccc1	0.757	0.597	0.882	0.658	0.315	0.814	0.785	0.419	0.895	0.027	0.441
Compound_624	ClCCOP(=O)(OCC(CBr)(C)C)OCCBr	0.853	0.239	0.677	0.689	0.304	0.223	0.997	0.992	0.682	0.919	0.834
Compound_625	CCCCOc1ccc(cc1)C(=O)OCCN(CC)CC	0.059	0.333	0.144	0.303	0.353	0.241	0.04	0.181	0.263	0.011	0.026
Compound_626	CON=C(c1csc(n1)N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(=O)c(=O)[nH]n1C	0.595	0.28	0.004	0.182	0.422	0.653	0.001	0.164	0.081	0.012	0.212
Compound_627	Clc1cc(Cl)nc(n1)c1ccccc1	0.831	0.697	0.994	0.815	0.736	0.882	0.719	0.922	0.691	0.355	0.126
Compound_628	ClC(=O)c1ccc(cc1)N(=O)=O	0.973	0.188	0.868	0.694	0.204	0.235	0.999	0.989	0.771	0.997	0.861
Compound_629	O=CCCC(C1C(=CCCC1(C)C)C)C	0.987	0.189	0.613	0.602	0.216	0.162	0.747	0.977	0.632	0.996	0.794
Compound_630	O=C1CCCN1	0.022	0.299	0.04	0.237	0.005	0.006	0.004	0.12	0.503	0.018	0.105
Compound_631	O1CCN(CC1)CCCc1ccc(cc1)COc1ccccc1	0.082	0.467	0.04	0.212	0.337	0.664	0.024	0.87	0.351	0.553	0.134
Compound_632	OCCNc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(NCCO)nc(n1)Nc1cccc(c1)S(=O)(=O)O	0.942	0.556	0.938	0.308	0.856	0.677	0.827	0.383	0.438	0.061	0.728
Compound_633	Clc1ccc(cc1)C1=C(CCC(C1)(C)C)CN1CCN(CC1)C(=O)OC(C)(C)C	0.34	0.636	0.334	0.327	0.196	0.901	0.028	0.364	0.386	0.839	0.322
Compound_634	COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC	0.661	0.022	0.323	0.507	0.65	0.756	0.982	0.417	0.746	0.97	0.675
Compound_635	COc1cc(cc(c1OC)OC)C(=O)OCCCN(CCN(CCCOC(=O)c1cc(OC)c(c(c1)OC)OC)C)C	0.042	0.557	0.329	0.162	0.386	0.499	0.021	0.456	0.723	0.033	0.42
Compound_636	Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)O)O	0.968	0.511	0.852	0.71	0.992	0.54	0.987	0.968	0.178	0.98	0.98
Compound_637	O=C(O[C@@H]1C[C@](OC(=O)C=Cc2ccc(c(c2)O)O)(C[C@H]([C@@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O	0.906	0.616	0.04	0.447	0.972	0.178	0.385	0.636	0.31	0.763	0.798
Compound_638	COC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.317	0.144	0.848	0.776	0.435	0.124	0.975	0.991	0.467	0.902	0.41
Compound_639	CCCCC(COC(=O)C(CCCC)CC)CC	0.777	0.016	0.125	0.66	0.067	0.06	0.997	0.391	0.402	0.997	0.887
Compound_640	CCCCC(C(=O)OC=C)CC	0.815	0.013	0.242	0.555	0.143	0.017	0.98	0.968	0.254	1.0	0.902
Compound_641	OCCNc1nc(nc(n1)Nc1ccccc1)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(NCCO)nc(n1)Nc1ccccc1	0.942	0.556	0.938	0.295	0.809	0.688	0.827	0.334	0.441	0.061	0.728
Compound_642	COC(=O)c1ccc(c(c1)N(=O)=O)O	0.822	0.205	0.839	0.61	0.88	0.752	0.989	0.572	0.505	0.885	0.819
Compound_643	CC(C1CCCCC1)C	0.99	0.111	0.175	0.495	0.134	0.025	0.916	0.753	0.915	0.995	0.281
Compound_644	CC(=CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)C	0.864	0.84	0.546	0.684	0.334	0.788	0.873	0.941	0.409	0.95	0.554
Compound_645	S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1	0.181	0.285	0.116	0.538	0.19	0.92	0.048	0.853	0.95	0.993	0.475
Compound_646	CC(=O)C(C(=O)Nc1cc(Cl)c(cc1C)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cccc(c1C)Cl)N=Nc1cc(ccc1Cl)C(=O)Nc1cccc(c1C)Cl	0.585	0.666	0.992	0.772	0.883	0.753	0.913	0.911	0.448	0.997	0.683
Compound_647	Cc1onc(c1)C(=O)NNCc1ccccc1	0.053	0.498	0.908	0.335	0.451	0.661	0.003	0.049	0.601	0.01	0.255
Compound_648	CCCCC(Cc1ccccc1O)CC	0.708	0.299	0.408	0.595	0.296	0.335	0.409	0.841	0.748	0.995	0.801
Compound_649	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.952	0.482	0.547	0.504	0.94	0.97	0.953	0.952	0.48	0.998	0.737
Compound_650	CC(=O)Br	0.913	0.112	0.402	0.661	0.072	0.023	0.949	0.998	0.931	1.0	0.95
Compound_651	CCC(C(=O)CCl)(NC(=O)c1cc(Cl)c(c(c1)Cl)C)C	0.937	0.358	0.405	0.45	0.558	0.533	0.87	0.984	0.417	0.958	0.171
Compound_652	OCCSc1nc2c(s1)cccc2	0.854	0.513	0.925	0.567	0.55	0.728	0.967	0.444	0.757	0.078	0.598
Compound_653	COc1nc(N)nc(n1)C(F)(F)F	0.634	0.207	0.412	0.554	0.102	0.056	0.011	0.337	0.802	0.071	0.344
Compound_654	C1CCC(CC1)P(c1ccccc1c1ccccc1)C1CCCCC1	0.739	0.429	0.644	0.764	0.959	0.842	0.999	0.368	0.913	0.996	0.768
Compound_655	CC(CC#N)CCC=C(C)C	0.968	0.114	0.194	0.606	0.475	0.036	0.778	0.952	0.715	0.67	0.925
Compound_656	OCc1ccccc1C(c1ccc(cc1)O)c1ccc(cc1)O	0.747	0.626	0.291	0.601	0.993	0.99	0.913	0.253	0.318	0.762	0.904
Compound_657	CCCCCCCCP(=O)(O)O	0.88	0.053	0.04	0.342	0.659	0.384	0.985	0.058	0.959	0.84	0.294
Compound_658	ClCCCCC(=O)Cl	0.92	0.059	0.291	0.683	0.219	0.092	0.997	0.998	0.044	0.999	0.992
Compound_659	O=C1C[C@@]2(C)C(C3C1C1CCC4(C=C1CC3)SCCS4)CCC12OCC(CO1)(C)C	0.796	0.96	0.277	0.641	0.905	0.766	0.152	0.913	0.367	0.996	0.297
Compound_660	CCCCCCCCCCO	0.928	0.03	0.113	0.556	0.069	0.063	0.937	0.494	0.204	0.901	0.571
Compound_661	Brc1cc2c3c4c1cccc4c(=O)c1c3c3c(c2=O)cccc3c(c1)Br	0.963	0.697	0.977	0.585	0.651	0.68	0.994	0.879	0.537	0.964	0.993
Compound_662	Brc1ccc2c(c1)C(=O)C(=C1Nc3c(C1=O)cc(cc3Br)Br)N2	0.416	0.624	0.91	0.617	0.623	0.652	0.988	0.959	0.463	0.738	0.959
Compound_663	CCCC1CC=C(C(=O)C1)C	0.992	0.271	0.549	0.644	0.17	0.072	0.425	0.966	0.692	1.0	0.942
Compound_664	CCOC(=O)C(C(=O)OCC)Cl	0.887	0.093	0.647	0.687	0.156	0.045	0.966	0.987	0.627	0.8	0.919
Compound_665	CCP(c1ccccc1)(c1ccccc1)(c1ccccc1)OC(=O)C	0.428	0.592	0.774	0.501	0.976	0.565	0.999	0.565	0.921	0.794	0.663
Compound_666	C=CCN=C=S	0.442	0.097	0.701	0.659	0.109	0.098	0.928	0.997	0.278	0.996	0.927
Compound_667	OC[C@]1(C)CCC[C@]2([C@H]1CCC1[C@@H]2CCC(C1)C(C)C)C	0.948	0.33	0.061	0.531	0.666	0.747	0.674	0.376	0.291	0.286	0.42
Compound_668	O=C(c1ccc(c(c1)Cl)Cl)Nc1cc(Cl)c(cc1O)N(=O)=O	0.95	0.631	0.979	0.77	0.568	0.473	0.845	0.982	0.436	0.999	0.894
Compound_669	ClC(=O)C(Cl)Cl	0.939	0.085	0.407	0.53	0.32	0.098	0.972	1.0	0.771	0.999	0.983
Compound_670	CCOc1snc(n1)C(Cl)(Cl)Cl	0.779	0.466	0.059	0.621	0.095	0.539	0.446	0.62	0.039	0.069	0.69
Compound_671	CC(Sc1ncccc1OCC(F)(F)F)C	0.497	0.487	0.734	0.664	0.395	0.47	0.447	0.968	0.311	0.446	0.808
Compound_672	CC1=NCCCN1C	0.111	0.399	0.026	0.458	0.021	0.106	0.003	0.296	0.788	0.009	0.029
Compound_673	C=CC1(C)CC(OC(=O)COS(=O)(=O)C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3	0.901	0.837	0.026	0.499	0.365	0.809	0.48	0.99	0.389	0.571	0.394
Compound_674	OC(=O)CNC(=O)C(c1ccccc1Cl)c1ccc(cc1)Cl	0.017	0.347	0.059	0.273	0.511	0.266	0.67	0.032	0.121	0.111	0.203
Compound_675	OCCCOC(=O)C=C	0.96	0.319	0.091	0.713	0.647	0.656	0.984	0.975	0.383	0.766	0.537
Compound_676	NCCC(C)C	0.096	0.031	0.291	0.341	0.007	0.005	0.001	0.007	0.115	0.035	0.097
Compound_677	C=COC(=O)CCCCCC(C)(C)C	0.893	0.039	0.341	0.565	0.265	0.036	0.985	0.987	0.147	1.0	0.803
Compound_678	CC(=C)C(=O)NCO	0.115	0.134	0.049	0.318	0.043	0.01	0.025	0.577	0.444	0.094	0.752
Compound_679	OC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C	0.447	0.427	0.122	0.338	0.154	0.44	0.01	0.146	0.458	0.01	0.485
Compound_680	ON(c1ccc(cc1)O)C(=O)C	0.817	0.353	0.149	0.392	0.788	0.691	0.15	0.015	0.542	0.692	0.639
Compound_681	CCCC(C1(CCSC)C(=O)NC(=S)NC1=O)C	0.163	0.423	0.139	0.267	0.096	0.319	0.004	0.048	0.411	0.975	0.373
Compound_682	CC(Cc1ccc2c(c1)cc[nH]2)N	0.172	0.503	0.795	0.427	0.259	0.659	0.028	0.261	0.711	0.149	0.469
Compound_683	O=C1C(c2ccc(cc2)F)C(=O)c2c1cccc2	0.576	0.652	0.807	0.501	0.445	0.924	0.113	0.479	0.434	0.18	0.957
Compound_684	CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC	0.945	0.039	0.203	0.583	0.099	0.064	0.996	0.953	0.107	0.986	0.868
Compound_685	Oc1ccc2c(c1)cc(cc2)O	0.953	0.826	0.952	0.605	0.872	0.567	0.999	0.919	0.899	0.954	0.975
Compound_686	CCCCc1nc(c([nH]1)Cl)C=O	0.472	0.449	0.617	0.554	0.379	0.7	0.269	0.805	0.598	0.319	0.207
Compound_687	OC(=O)C1NCC(C1)Sc1ccccc1	0.019	0.301	0.04	0.189	0.245	0.051	0.007	0.007	0.255	0.001	0.077
Compound_688	OC(C(COS(=O)(=O)C)O)COS(=O)(=O)C	0.614	0.167	0.048	0.476	0.041	0.194	0.187	0.133	0.243	0.692	0.27
Compound_689	Clc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(cc1)Cl	0.752	0.683	0.985	0.793	0.963	0.981	0.758	0.993	0.553	0.871	0.838
Compound_690	COC1=CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.901	0.96	0.062	0.628	0.966	0.88	0.009	0.99	0.288	0.901	0.507
Compound_691	OS(=O)(=O)c1c2ccccc2ccc1S(=O)(=O)O	0.872	0.454	0.958	0.426	0.82	0.665	0.827	0.888	0.494	0.937	0.067
Compound_692	O=C(C1NCC2C(C1)CCCC2)NC(C)(C)C	0.152	0.43	0.003	0.217	0.006	0.024	0.0	0.009	0.277	0.026	0.096
Compound_693	COc1ccc(c(c1)CC(N)C)OC	0.206	0.083	0.627	0.583	0.028	0.063	0.002	0.031	0.53	0.08	0.13
Compound_694	CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F	0.092	0.504	0.527	0.462	0.303	0.357	0.228	0.318	0.476	0.216	0.232
Compound_695	Oc1ccc(cc1)C[C@@](C(=O)O)(N)C	0.077	0.115	0.037	0.243	0.093	0.298	0.44	0.003	0.285	0.0	-0.0
Compound_696	CCCCC(CNS(=O)(=O)c1ccc(cc1)N)CC	0.243	0.253	0.008	0.092	0.087	0.171	0.006	0.007	0.277	0.014	0.079
Compound_697	ClCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1	0.102	0.254	0.074	0.499	0.795	0.424	0.045	0.956	0.469	0.882	0.665
Compound_698	CC(OC(=O)CCCC=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1C=C[C@H](COc1cccc(c1)C(F)(F)F)O)O)C	0.818	0.587	0.156	0.584	0.93	0.718	0.386	0.723	0.385	0.85	0.2
Compound_699	O=c1[nH]c(=O)n(cc1F)C1CCCO1	0.176	0.35	0.089	0.33	0.093	0.263	0.03	0.084	0.425	0.011	0.661
Compound_700	O=C1CC[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.98	1.0	0.013	0.87	0.976	0.94	0.178	0.965	0.097	0.987	0.282
Compound_701	ClCC1CC(=O)C=C2C1(C)C1CCC3(C(C1C=C2Cl)CCC3(OC(=O)C)C(=O)C)C	0.947	1.0	0.192	0.935	0.896	0.933	0.815	0.999	0.12	0.925	0.075
Compound_702	OC(=O)C(c1ccc(cc1)Br)(C)C	0.292	0.155	0.31	0.306	0.184	0.573	0.763	0.01	0.384	0.157	0.382
Compound_703	OC(=Nc1cc(Cl)c(c(c1F)Cl)OC(C(C(F)(F)F)F)(F)F)N=C(c1c(F)cccc1F)O	0.518	0.627	0.912	0.589	0.916	0.797	0.955	0.245	0.42	0.845	0.949
Compound_704	N1CC1	0.163	0.212	0.038	0.368	0.375	0.286	0.002	0.023	0.812	0.59	0.625
Compound_705	CCCCC(COC(=O)C=C)CC	0.99	0.013	0.178	0.753	0.701	0.356	0.996	0.977	0.933	1.0	0.93
Compound_706	CC(=O)CC(=O)C	0.902	0.059	0.236	0.505	0.035	0.031	0.99	0.32	0.612	0.376	0.863
Compound_707	CCCCN=C=O	0.738	0.121	0.472	0.548	0.019	0.06	0.139	0.568	0.852	0.476	0.675
Compound_708	c1ccc(cc1)COc1ccc2c(c1)cccc2	0.682	0.78	0.944	0.74	0.937	0.92	0.997	0.949	0.7	0.996	0.98
Compound_709	CN(C(=O)c1cccnc1S(=O)(=O)N)C	0.078	0.32	0.007	0.198	0.052	0.264	0.027	0.012	0.276	0.003	0.124
Compound_710	Clc1ccc2c(c1)C(=O)N(C2=O)c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)Cl	0.93	0.68	0.953	0.517	0.936	0.794	0.988	0.488	0.666	0.94	0.949
Compound_711	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C	0.668	0.731	0.419	0.449	0.905	0.898	0.969	0.977	0.369	0.035	0.977
Compound_712	OC(=O)C(c1ccccc1Cl)O	0.031	0.156	0.314	0.365	0.297	0.074	0.848	0.062	0.177	0.894	0.53
Compound_713	Clc1c(Cl)c(Cl)c2c(c1Cl)ccc(c2Cl)Cl	0.988	0.446	0.99	0.615	0.778	0.748	0.995	0.956	0.96	1.0	0.967
Compound_714	COc1nccc(c1)C(F)(F)F	0.556	0.193	0.764	0.674	0.037	0.052	0.675	0.671	0.681	0.498	0.5
Compound_715	C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)N(=O)=O)(C)C	0.881	0.602	0.87	0.704	0.5	0.611	0.944	0.981	0.401	0.972	0.737
Compound_716	OC(=O)c1cc(ccc1O)N(=O)=O	0.574	0.186	0.406	0.474	0.542	0.209	0.184	0.97	0.471	0.84	0.914
Compound_717	[CH2]CCNC=O	0.047	0.066	0.143	0.312	0.008	0.047	0.001	0.284	0.511	0.714	0.382
Compound_718	O=C1OC2(c3c1cccc3)c1cc(Br)c(c(c1Oc1c2cc(Br)c(c1Br)O)Br)O	0.691	0.339	0.903	0.623	0.705	0.663	0.992	0.302	0.388	0.978	0.985
Compound_719	OC(=O)c1cc2ccccc2cc1O	0.423	0.78	0.769	0.383	0.711	0.969	0.961	0.954	0.675	0.885	0.513
Compound_720	ClCC(=O)C(Cl)Cl	0.962	0.065	0.44	0.598	0.358	0.898	0.987	0.999	0.861	0.995	0.993
Compound_721	CC(NC(=O)C(=C)C)C	0.075	0.104	0.234	0.374	0.012	0.004	0.002	0.472	0.265	0.993	0.892
Compound_722	CCCCCCCCCCCC(=O)N(CC[N+](CC(=O)Nc1ccccc1)(C)C)C	0.26	0.417	0.135	0.57	0.093	0.212	0.305	0.123	0.361	0.028	0.225
Compound_723	Oc1ccccc1O	0.927	0.135	0.819	0.612	0.494	0.018	0.962	0.91	0.852	0.947	0.647
Compound_724	CC(=C)C(=O)OCCN=C=O	0.652	0.16	0.298	0.649	0.202	0.021	0.374	0.789	0.885	0.67	0.758
Compound_725	CN=C(C(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(O)c1ccc(cc1)Cl)O	0.056	0.561	0.039	0.096	0.825	0.658	0.002	0.003	0.211	0.004	0.279
Compound_726	CC(CC(=O)CC(=O)c1ccccc1)C	0.961	0.145	0.908	0.519	0.1	0.667	0.703	0.349	0.733	0.135	0.576
Compound_727	CCCCN(c1nc(nc(n1)Cl)N(CCCC)CCCC)CCCC	0.331	0.44	0.025	0.494	0.069	0.499	0.673	0.498	0.811	0.797	0.065
Compound_728	OC(=O)[C@H](CC(=O)O)NCCN[C@H](C(=O)O)CC(=O)O	0.003	0.064	0.033	0.128	0.187	0.005	0.001	0.004	0.262	0.019	0.134
Compound_729	CCCCCC(=O)C	0.943	0.024	0.255	0.548	0.016	0.01	0.986	0.639	0.56	0.996	0.908
Compound_730	NC(=O)NCCO	0.012	0.057	0.008	0.2	0.029	0.009	0.0	0.006	0.211	0.0	0.045
Compound_731	N(Cc1ccccc1)Cc1ccccc1	0.352	0.52	0.441	0.391	0.023	0.515	0.162	0.151	0.454	0.857	0.317
Compound_732	COc1ccc(cc1N(=O)=O)C(=O)Nc1ccc(cc1)C(=O)N	0.814	0.745	0.957	0.727	0.51	0.869	0.898	0.202	0.429	0.903	0.553
Compound_733	NC(=O)C[C@@H](C(=O)N[C@H]([C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2	0.952	0.585	0.01	0.355	0.905	0.664	0.091	0.433	0.393	0.973	0.638
Compound_734	COc1ccc(cc1)[C@@H]1Sc2ccccc2NC(=O)[C@@H]1O	0.445	0.723	0.23	0.536	0.784	0.582	0.658	0.084	0.34	0.681	0.737
Compound_735	CCCC(CCC(CC(C(CCC(CCC(C(CC(Cl)C)Cl)Cl)Cl)Cl)Cl)Cl)Cl	0.997	0.164	0.371	0.662	0.886	0.957	0.999	0.987	0.71	1.0	0.9
Compound_736	O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1	0.039	0.067	0.074	0.099	0.298	0.394	0.003	0.023	0.282	0.017	0.187
Compound_737	CC[N+](CCC(c1ccccc1)(c1ccccc1)C(=O)N)(C)C	0.056	0.516	0.019	0.294	0.022	0.182	0.029	0.007	0.16	0.008	0.128
Compound_738	Clc1cc(ccc1OCc1ccccn1)N(=O)=O	0.553	0.773	0.68	0.648	0.753	0.622	0.122	0.97	0.572	0.918	0.935
Compound_739	O=Cc1c(O)ccc2c1cccc2	0.846	0.806	0.737	0.66	0.609	0.939	0.976	0.981	0.668	0.947	0.952
Compound_740	ClC(C#N)Cl	0.963	0.196	0.273	0.597	0.246	0.422	0.806	0.999	0.816	0.997	0.975
Compound_741	CNC(Cc1ccc(cc1)O)C	0.035	0.153	0.204	0.309	0.047	0.263	0.001	0.061	0.288	0.032	0.042
Compound_742	COC(COCCC(CCC=C(C)C)C)OC	0.934	0.16	0.192	0.546	0.12	0.129	0.981	0.708	0.6	0.981	0.876
Compound_743	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(cc1)C(=O)OCCN(CC)CC	0.615	0.597	0.374	0.454	0.225	0.609	0.714	0.15	0.422	0.723	0.368
Compound_744	C=Cc1ccccc1C=C	0.968	0.262	0.667	0.571	0.063	0.022	0.996	0.938	0.908	0.997	0.582
Compound_745	OC(=O)c1cc(N)cc(c1)N	0.318	0.376	0.571	0.328	0.058	0.098	0.458	0.048	0.548	0.004	0.433
Compound_746	COc1nc(C)nc(c1NC1=NCCN1)Cl	0.053	0.384	0.866	0.396	0.093	0.304	0.002	0.019	0.274	0.02	0.044
Compound_747	Nc1nc(=O)n(cc1F)C1CS(=O)C(O1)CO	0.33	0.2	0.041	0.409	0.192	0.097	0.013	0.106	0.27	0.005	0.269
Compound_748	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCC	0.291	0.063	0.043	0.287	0.018	0.214	0.536	0.097	0.431	0.808	0.157
Compound_749	CC(CN)O	0.025	0.118	0.009	0.318	0.014	0.007	0.001	0.001	0.207	0.002	0.051
Compound_750	O=C1C=CC(=O)O1	0.927	0.187	0.574	0.64	0.397	0.211	0.995	1.0	0.991	0.886	0.703
Compound_751	NOS(=O)(=O)O	0.785	0.125	0.333	0.328	0.634	0.263	0.103	0.615	0.418	0.023	0.363
Compound_752	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cnc2c1nc(Cl)nc2N	0.952	0.684	0.118	0.697	0.134	0.154	0.007	0.949	0.35	0.013	0.918
Compound_753	CCCCCCCCCCCCCCCCCCCl	1.001	0.043	0.309	0.704	0.532	0.573	1.0	0.997	0.178	1.0	0.907
Compound_754	CCCCCCCCCCCCCCCCCCOP1OC[C@]2(CO1)COP(OC2)OCCCCCCCCCCCCCCCCCC	0.94	0.583	0.177	0.601	0.213	0.379	0.992	0.946	0.871	0.952	0.667
Compound_755	CCCC(C(C(CCCOC(CCl)CO)(F)F)(F)F)(F)F	0.952	0.18	0.183	0.654	0.639	0.255	0.968	0.665	0.503	0.798	0.853
Compound_756	O=CNc1scc(n1)C(=O)C(=O)O	0.194	0.423	0.183	0.338	0.08	0.52	0.009	0.876	0.262	0.035	0.362
Compound_757	CCN(CCOC(=O)c1ccc(cc1O)N)CC	0.051	0.383	0.092	0.226	0.518	0.042	0.083	0.03	0.098	0.002	0.527
Compound_758	CCCCCCC=CC	0.975	0.053	0.331	0.601	0.34	0.022	0.997	0.952	0.996	1.0	0.845
Compound_759	CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C	0.936	0.0	0.63	0.616	0.182	0.092	0.99	0.585	0.053	0.956	0.899
Compound_760	SCCC(=O)OCCCCCC(C)C	0.713	0.043	0.354	0.677	0.166	0.144	0.991	0.665	0.336	0.964	0.662
Compound_761	CN(CCC(c1ccccn1)c1ccc(cc1)Br)C	0.087	0.445	0.02	0.177	0.211	0.645	0.003	0.041	0.444	0.002	0.057
Compound_762	Clc1c(ccc(c1N)N(=O)=O)Oc1ccccc1	0.902	0.751	0.968	0.685	0.814	0.596	0.97	0.998	0.685	0.998	0.964
Compound_763	Cc1cc(C)c(c(c1)c1cc(C)cc(c1O)C)O	0.834	0.601	0.791	0.598	0.648	0.95	0.324	0.976	0.892	0.991	0.89
Compound_764	COCC(=O)Nc1cc(ccc1N(=O)=O)Sc1ccccc1	0.633	0.507	0.87	0.401	0.567	0.557	0.231	0.872	0.472	0.855	0.435
Compound_765	COc1ccc(cc1)CNN=CC1=[N+](C)c2c(C1(C)C)cccc2	0.505	0.635	0.6	0.672	0.548	0.818	0.075	0.164	0.416	0.095	0.601
Compound_766	Cc1cc(ccc1Cc1ccccc1)Cc1ccccc1	0.823	0.431	0.876	0.541	0.731	0.763	0.992	0.938	0.955	0.992	0.823
Compound_767	CCN(OS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CC)(CC)CC	0.237	0.34	0.876	0.541	0.288	0.42	0.988	0.938	0.343	0.871	0.555
Compound_768	CC(C(=O)O)Br	0.426	0.031	0.046	0.45	0.628	0.079	0.983	0.992	0.249	0.646	0.852
Compound_769	C=Cc1cccc(c1)C=C	0.94	0.287	0.776	0.591	0.04	0.082	0.992	0.977	0.885	0.997	0.419
Compound_770	Cc1ncsc1CCCl	0.571	0.524	0.614	0.571	0.119	0.665	0.983	0.115	0.96	0.116	0.915
Compound_771	OCC(=O)N(c1ccc(cc1)F)C(C)C	0.835	0.422	0.596	0.547	0.074	0.203	0.342	0.069	0.332	0.003	0.202
Compound_772	Cc1ccc(cc1)S(=O)(=O)N(CCNS(=O)(=O)c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(cc1)C	0.021	0.391	0.003	0.091	0.524	0.499	0.169	0.012	0.37	0.034	0.127
Compound_773	Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O	0.39	0.72	0.76	0.858	0.278	0.566	0.576	0.576	0.403	0.002	0.388
Compound_774	OCCOC1C(OC2C(COC3OC(CO)C(C(C3O)O)OC)OC(C(C2O)O)OC2C(CO)OC(C(C2O)O)C)OC(C(C1O)OC)CO	0.544	0.488	0.008	0.335	0.745	0.7	0.441	0.176	0.227	0.307	0.166
Compound_775	CCC(O)(C)C	0.623	0.034	0.121	0.493	0.031	0.006	0.722	0.192	0.618	0.754	0.627
Compound_776	O=C(Nc1c(C)cccc1C)CN1CCNCC1	0.042	0.355	0.004	0.19	0.013	0.009	0.0	0.019	0.304	0.003	0.06
Compound_777	Oc1cccc(c1O)c1ccc(cc1)c1ccccc1	0.958	0.672	0.972	0.819	0.96	0.557	0.975	0.986	0.88	0.954	0.859
Compound_778	CCCCCCC(c1ccc(cc1)O)C	0.93	0.154	0.266	0.546	0.648	0.725	0.813	0.981	0.591	0.972	0.749
Compound_779	NCCc1c[nH]c2c1cc(O)cc2	0.195	0.443	0.839	0.34	0.51	0.664	0.001	0.176	0.282	0.013	0.347
Compound_780	CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C2)(C)C)CC(N1)(C)C	0.142	0.402	0.024	0.275	0.006	0.252	0.014	0.037	0.539	0.04	0.055
Compound_781	NCC(N)C	0.111	0.068	0.042	0.338	0.019	0.012	0.0	0.004	0.582	0.076	0.255
Compound_782	CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(COC(=O)CCCCCCCC)CC	0.936	0.011	0.229	0.63	0.166	0.12	0.992	0.643	0.206	0.965	0.924
Compound_783	COc1cccc(c1)C(N)C	0.2	0.094	0.557	0.669	0.013	0.132	0.015	0.014	0.315	0.572	0.15
Compound_784	O=C1CN(C(C1)C(=O)O)C(=O)OC(C)(C)C	0.024	0.349	0.006	0.179	0.063	0.061	0.301	0.725	0.279	0.041	0.199
Compound_785	OC(c1ccccn1)(c1ccccn1)C1=CC(=C(c2ccccn2)c2ccccn2)C=C1	0.479	0.749	0.548	0.563	0.739	0.65	0.484	0.976	0.798	0.301	0.97
Compound_786	O=C1C[C@@H]2CCC3C(C2(C(=C1)C)C)CCC1(C3CCC1O)C	0.983	0.977	0.03	0.817	0.938	0.904	0.01	0.999	0.064	0.996	0.767
Compound_787	CCCCC=CCCCCCCCCCC=CC=O	1.0	0.076	0.268	0.599	0.484	0.833	1.0	0.956	0.974	1.0	0.867
Compound_788	CCc1c(N)c(CC)c(c(c1N)C)O	0.48	0.29	0.674	0.562	0.593	0.437	0.697	0.635	0.836	0.728	0.752
Compound_789	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)Cc1ccccc1	0.882	0.462	0.539	0.609	0.895	0.97	0.807	0.96	0.539	0.722	0.914
Compound_790	OC(=NC(C)(C)C)Oc1cccc(c1)N=C(N(C)C)O	0.432	0.45	0.14	0.408	0.207	0.483	0.236	0.249	0.268	0.012	0.225
Compound_791	NCC1COCC1	0.066	0.215	0.013	0.356	0.011	0.045	0.005	0.006	0.412	0.315	0.189
Compound_792	CCC1(C)NCCS1	0.023	0.454	0.016	0.322	0.099	0.016	0.003	0.004	0.277	0.156	0.251
Compound_793	OC(=O)C(c1ccc(cc1)N1Cc2c(C1=O)cccc2)C	0.459	0.824	0.061	0.452	0.274	0.898	0.876	0.045	0.95	0.518	0.087
Compound_794	CN(CCCN(C)C)C	0.256	0.265	0.005	0.127	0.015	0.027	0.014	0.126	0.483	0.03	0.238
Compound_795	COP(=O)(OC(=CC(=O)N(C)C)C)OC	0.559	0.128	0.963	0.679	0.148	0.035	0.571	0.905	0.468	0.881	0.466
Compound_796	O=C(CC(S(=O)(=O)O)C(=O)OC1CCCCC1)OC1CCCCC1	0.49	0.55	0.024	0.354	0.35	0.443	0.567	0.538	0.417	0.429	0.245
Compound_797	OCN1C(=O)N(C(C1=O)(C)C)CO	0.133	0.438	0.061	0.439	0.032	0.086	0.008	0.044	0.268	0.012	0.541
Compound_798	O=C1C(=CC=C2C1=CC=CC2=O)NNc1cc(ccc1O)S(=O)(=O)O	0.601	0.624	0.992	0.602	0.639	0.651	0.351	0.978	0.443	0.083	0.47
Compound_799	N#CCCC(C#N)C	0.936	0.179	0.156	0.486	0.153	0.025	0.818	0.725	0.681	0.792	0.913
Compound_800	O=C1N(c2ccccc2)C(=O)c2c1cccc2	0.948	0.734	0.782	0.43	0.455	0.769	0.818	0.14	0.499	0.927	0.792
Compound_801	CCC(c1ccccc1)(C(=O)OCC)C#N	0.665	0.274	0.532	0.734	0.42	0.086	0.871	0.923	0.43	0.087	0.857
Compound_802	FC(F)F	0.908	0.077	0.324	0.575	0.684	0.079	0.706	0.983	0.871	1.0	0.849
Compound_803	CCOC(=O)[C@@H](N[C@H](C(=O)N1C(=O)N(C[C@H]1C(=O)O)C)C)CCc1ccccc1	0.21	0.431	0.193	0.272	0.1	0.038	0.025	0.028	0.28	0.168	0.158
Compound_804	O=S1(=O)N=C2C3(C1)CCC(C2)C3(C)C	0.818	0.582	0.316	0.628	0.301	0.349	0.064	0.97	0.534	0.188	0.412
Compound_805	Oc1cc(cc(c1O)Br)C(c1cc(Br)c(c(c1)Br)O)(C)C	0.977	0.516	0.756	0.668	0.653	0.649	0.978	0.996	0.436	0.989	0.96
Compound_806	OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C	0.514	0.562	0.936	0.397	0.415	0.709	0.054	0.371	0.463	0.315	0.542
Compound_807	OOC(=O)c1ccccc1C(=O)O	0.703	0.153	0.273	0.447	0.066	0.113	0.968	0.022	0.603	0.788	0.616
Compound_808	OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C(C)C	0.047	0.608	0.013	0.341	0.019	0.024	0.001	0.016	0.075	0.004	0.111
Compound_809	COc1ccccc1OCCOS(=O)(=O)c1ccc(cc1)C	0.306	0.656	0.875	0.636	0.768	0.417	0.677	0.308	0.376	0.896	0.242
Compound_810	CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C	0.817	0.339	0.41	0.578	0.1	0.57	0.06	0.126	0.879	0.992	0.856
Compound_811	CCCCCC1=C(CCC1=O)CC(=O)OC	0.964	0.456	0.485	0.597	0.17	0.026	0.973	0.97	0.331	0.998	0.95
Compound_812	CC(=O)Oc1ccc(cc1)Br	0.875	0.125	0.712	0.689	0.612	0.561	0.929	0.166	0.624	0.965	0.346
Compound_813	N#CCN(CC#N)CC#N	0.492	0.218	0.043	0.16	0.04	0.031	0.004	0.901	0.801	0.871	0.916
Compound_814	OCC1OC(C(C(C1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O	0.837	0.54	0.386	0.405	0.199	0.645	0.852	0.968	0.533	0.014	0.272
Compound_815	Clc1ccc(c(c1)C)O	0.711	0.118	0.882	0.686	0.188	0.098	0.223	0.938	0.885	0.989	0.734
Compound_816	OCC(=O)[C@@]1(O)C(=C)C[C@@H]2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.952	1.0	0.116	1.0	0.807	0.938	0.007	0.085	0.102	0.023	0.109
Compound_817	Oc1ccc(c(c1)F)N	0.747	0.501	0.939	0.627	0.526	0.288	0.943	0.89	0.933	0.791	0.956
Compound_818	CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(=C1)Br)c1cc(Br)c(c(c1)Br)O	0.952	0.503	0.969	0.689	0.712	0.681	0.997	0.995	0.362	0.992	0.979
Compound_819	CNCc1ccccc1	0.275	0.125	0.441	0.348	0.004	0.098	0.008	0.164	0.768	0.178	0.021
Compound_820	Brc1cnc(c(c1)O)N	0.428	0.48	0.556	0.543	0.338	0.447	0.002	0.33	0.569	0.784	0.506
Compound_821	N#Cc1ccc(cc1)OC(=O)C	0.855	0.174	0.607	0.703	0.721	0.115	0.545	0.514	0.846	0.229	0.294
Compound_822	CN1CCC(=C2c3ccccc3Sc3c2cccc3)CC1	0.042	0.668	0.019	0.1	0.444	0.285	0.013	0.014	0.488	0.004	0.178
Compound_823	NCc1cnc(nc1N)C	0.161	0.279	0.395	0.456	0.036	0.083	0.0	0.111	0.753	0.006	0.058
Compound_824	Nc1c2CCCCc2nc2c1cccc2	0.112	0.564	0.644	0.383	0.863	0.845	0.181	0.068	0.71	0.276	0.258
Compound_825	CN1CCN(CC1)C1=Nc2cc(O)ccc2Oc2c1cc(Cl)cc2	0.176	0.769	0.746	0.263	0.648	0.257	0.008	0.021	0.665	0.219	0.221
Compound_826	Clc1cc(Cl)c2c(c1)oc1c2cc(cc1C)Cl	0.582	0.598	0.977	0.654	0.643	0.739	0.472	0.949	0.624	0.997	0.946
Compound_827	CS(=O)c1nc(NC2CC2)nc(n1)NC(C)(C)C	0.748	0.33	0.688	0.355	0.122	0.258	0.001	0.079	0.491	0.889	0.423
Compound_828	C[C@@H]1CC[C@H]([C@@H](C1)C(=O)NCCc1ccccn1)C(C)C	0.1	0.416	0.062	0.306	0.018	0.421	0.002	0.64	0.424	0.017	0.005
Compound_829	O=C1C(=Cc2ccccc2)C2C(C1(C)CC2)(C)C	0.962	0.634	0.245	0.514	0.258	0.554	0.077	0.64	0.206	0.998	0.888
Compound_830	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)c1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.559	0.379	0.989	0.5	0.876	0.693	0.95	0.72	0.361	0.041	0.378
Compound_831	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O[C@@H]([C@@]([C@@H]3OC(=O)N)(C)O)C(=O)O)OP(=O)(OC[C@H](C(=O)O)OCC=C(CCC=CC(CCC(=C)CC=C(CCC=C(C)C)C)(C)C)C)O)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2NC(=O)C)O)O[C@@H]2O[C@H](C(=O)NC3=C(O)CCC3=O)[C@@H]([C@@H]([C@H]2O)O)O)O)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O	0.695	0.719	0.004	0.498	0.842	0.669	0.094	0.195	0.375	0.509	0.482
Compound_832	CCNC(C(=O)c1ccc(cc1)C)C	0.026	0.137	0.076	0.223	0.007	0.081	0.001	0.075	0.216	0.693	0.09
Compound_833	OCC(Cc1ccccc1)C	0.512	0.081	0.123	0.488	0.039	0.081	0.944	0.3	0.288	0.18	0.059
Compound_834	OC(=O)c1cc(Br)c(c(c1C(=O)O)Br)Br	0.788	0.074	0.704	0.497	0.625	0.537	0.991	0.932	0.426	0.597	0.589
Compound_835	O=C1CCCC(C1)C1CC2CC1C(C2(C)C)C	0.979	0.713	0.132	0.454	0.352	0.176	0.031	0.133	0.313	0.996	0.807
Compound_836	C=CCOC(=O)CCC1CCCCC1	0.975	0.172	0.472	0.673	0.623	0.158	0.992	0.997	0.106	0.997	0.749
Compound_837	CCN(CCn1c(=N)onc1c1ccccc1)CC	0.227	0.406	0.784	0.368	0.003	0.712	0.003	0.988	0.346	0.057	0.224
Compound_838	CC(c1ccc(c(c1)C(C)C)O)C	0.602	0.067	0.713	0.644	0.393	0.864	0.066	0.855	0.6	0.978	0.339
Compound_839	O=NC=c1ccccn1C	0.482	0.404	0.266	0.328	0.264	0.204	0.019	0.898	0.807	0.093	0.546
Compound_840	CC(COC(=O)c1ccc(cc1)O)C	0.537	0.129	0.842	0.7	0.879	0.921	0.814	0.017	0.63	0.011	0.022
Compound_841	CCCNC(=O)C(COc1cccc(c1C#N)N)(C)C	0.052	0.566	0.368	0.393	0.563	0.161	0.005	0.337	0.41	0.011	0.227
Compound_842	Oc1cccc(c1)Cc1cccc(c1)O	0.838	0.737	0.798	0.64	0.842	0.417	0.997	0.976	0.284	0.582	0.746
Compound_843	CCCC1CCC(CC1)c1ccccc1	0.9	0.285	0.276	0.499	0.185	0.207	0.699	0.626	0.69	0.998	0.604
Compound_844	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N	0.344	0.501	0.132	0.175	0.275	0.322	0.003	0.019	0.374	0.045	0.422
Compound_845	OS(=O)(=O)O	0.844	0.105	0.254	0.27	0.646	0.252	0.196	0.684	0.564	0.674	0.2
Compound_846	C1CC2C(C1)CNC2	0.106	0.253	0.035	0.366	0.027	0.099	0.001	0.027	0.389	0.505	0.153
Compound_847	CC(Cc1ccc2c(c1)OCO2)NCC(c1ccc(c(c1)O)O)O	0.139	0.59	0.109	0.11	0.088	0.09	0.004	0.05	0.156	0.512	0.432
Compound_848	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.989	1.0	0.016	0.735	0.924	0.898	0.037	0.221	0.555	0.989	0.112
Compound_849	COC(=O)c1ccc(cc1N(=O)=O)C#N	0.925	0.291	0.843	0.646	0.546	0.176	0.93	0.626	0.567	0.934	0.876
Compound_850	N#CCCC#N	0.9	0.245	0.168	0.507	0.181	0.037	0.954	0.946	0.745	0.968	0.892
Compound_851	CCC(OO)(C)C	0.802	0.025	0.069	0.497	0.058	0.037	0.871	0.631	0.656	0.497	0.773
Compound_852	ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.995	0.51	0.742	0.639	0.879	0.65	0.925	0.418	0.373	0.999	0.673
Compound_853	OCCOCC	0.668	0.218	0.285	0.478	0.059	0.098	0.809	0.187	0.171	0.751	0.652
Compound_854	COB1OB(OC)OB(O1)OC	0.865	0.205	0.32	0.52	0.64	0.738	0.836	0.796	0.885	0.579	0.706
Compound_855	OCCOC(=O)C(CP1(=O)Oc2ccccc2c2c1cccc2)CC(=O)OCCO	0.575	0.563	0.514	0.737	0.89	0.485	0.808	0.867	0.473	0.831	0.797
Compound_856	ClCC(OP(=O)(OC(CCl)C)OCC(COP(=O)(OC(CCl)C)OC(CCl)C)(CCl)CCl)C	0.736	0.366	0.551	0.687	0.433	0.426	0.996	0.998	0.631	0.757	0.677
Compound_857	CCCCC(=O)OCC(=O)[C@H]1[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)Br	0.933	1.0	0.116	0.995	0.685	0.693	0.209	0.022	0.391	0.747	0.187
Compound_858	O=C(c1ccoc1C)Nc1ccccc1	0.46	0.607	0.968	0.697	0.105	0.579	0.931	0.503	0.767	0.459	0.599
Compound_859	OS(=O)(=O)c1cccc2c1cc(N=Nc1ccc(c3c1cccc3S(=O)(=O)O)Nc1nc(N)nc(n1)[n+]1cccc(c1)C(=O)[O-])cc2S(=O)(=O)O	0.623	0.361	1.0	0.577	0.685	0.668	0.935	0.966	0.413	0.028	0.5
Compound_860	CCCCCCCCCCCC(=O)N(C)C	0.879	0.057	0.203	0.507	0.012	0.117	0.15	0.195	0.648	0.793	0.523
Compound_861	OC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1	0.426	0.621	0.044	0.22	0.334	0.507	0.957	0.023	0.322	0.002	0.824
Compound_862	ON=C(CS(=O)C(c1ccccc1)c1ccccc1)O	0.37	0.336	0.397	0.223	0.413	0.527	0.983	0.01	0.405	0.237	0.405
Compound_863	O=c1[nH]c(=O)c2c([nH]1)n(C)cn2	0.11	0.287	0.035	0.272	0.093	0.119	0.0	0.059	0.672	0.009	0.11
Compound_864	CCCCCCCCCCCCCCCC(=O)OCC(CCCC)CC	0.871	0.012	0.147	0.692	0.08	0.056	0.999	0.357	0.229	0.997	0.905
Compound_865	COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC	0.053	0.681	0.947	0.505	0.245	0.883	0.005	0.349	0.357	0.117	0.951
Compound_866	O=C1C[C@H](C)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.878	0.958	0.015	0.676	0.892	0.893	0.016	0.921	0.078	0.988	0.358
Compound_867	CCCCOCCOCCOCCOCCOCCCC	0.82	0.044	0.161	0.607	0.165	0.424	0.998	0.38	0.756	0.998	0.792
Compound_868	NC(=S)NS(=O)(=O)c1ccc(cc1)N	0.06	0.09	0.008	0.112	0.106	0.306	0.069	0.003	0.124	0.009	0.095
Compound_869	C#CC(OC(=O)Nc1cccc(c1)Cl)C	0.931	0.409	0.972	0.794	0.565	0.583	0.988	0.783	0.368	0.847	0.743
Compound_870	CCOCC1CCCO1	0.794	0.308	0.21	0.578	0.09	0.051	0.994	0.377	0.281	0.998	0.886
Compound_871	CC(=C)C(C)C	0.9	0.077	0.403	0.526	0.058	0.0	0.942	0.947	0.852	0.999	0.956
Compound_872	OC1OC(=O)C2C1C2(C)C	0.505	0.169	0.052	0.465	0.128	0.168	0.959	0.731	0.455	0.208	0.083
Compound_873	Nc1ccc(cc1)Oc1ccc(cc1)C(c1ccc(cc1)O)(C)C	0.849	0.631	0.892	0.668	0.999	1.0	0.885	0.73	0.784	0.018	0.958
Compound_874	CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCCC2)C)C	0.993	0.535	0.621	0.581	0.825	0.872	0.582	0.866	0.218	0.998	0.48
Compound_875	NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C1)CCc1ccc2c(c1)CCO2	0.13	0.639	0.126	0.242	0.637	0.97	0.312	0.031	0.238	0.139	0.597
Compound_876	O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C	0.97	0.998	0.106	0.732	0.946	0.884	0.322	0.993	0.106	0.99	0.239
Compound_877	NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N	0.141	0.11	0.018	0.437	0.048	0.56	0.112	0.016	0.511	0.016	0.053
Compound_878	CO[C@]12C[C@@H](COC(=O)c3cncc(c3)Br)C[NH+]([C@@H]1Cc1c3c2cccc3n(c1)C)C	0.661	0.752	0.693	0.485	0.45	0.675	0.909	0.27	0.182	0.048	0.529
Compound_879	O=Cc1cccc(c1)Oc1ccccc1	0.771	0.754	0.536	0.569	0.392	0.729	0.992	0.283	0.566	0.84	0.921
Compound_880	CC(CN(c1ccc(cc1)C)CC(O)C)O	0.241	0.318	0.349	0.476	0.176	0.278	0.055	0.073	0.441	0.011	0.199
Compound_881	O=C1OC(=O)C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.787	0.468	0.636	0.677	0.84	0.41	0.996	0.992	0.398	0.948	0.811
Compound_882	COC(=O)COc1cc(C)ccc1OCC(=O)OC	0.088	0.196	0.88	0.641	0.113	0.061	0.605	0.873	0.467	0.586	0.725
Compound_883	CC(COCC(NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C)OCCOCC(NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.215	0.239	0.666	0.651	0.425	0.198	0.109	0.559	0.284	0.925	0.561
Compound_884	CCc1oc2c(c1C(=O)c1ccc(cc1)O)cccc2	0.075	0.642	0.632	0.558	0.585	0.886	0.99	0.885	0.777	0.934	0.769
Compound_885	CC(c1ccc(cc1)C(O)(C)C)(O)C	0.444	0.117	0.394	0.584	0.188	0.138	0.608	0.213	0.657	0.519	0.629
Compound_886	Oc1ccc(cc1)c1ccccc1	0.952	0.777	0.933	0.853	0.822	0.926	0.998	0.944	0.927	0.81	0.755
Compound_887	ClCC#C	0.936	0.16	0.433	0.566	0.197	0.184	0.993	0.984	0.897	0.999	0.849
Compound_888	Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1nc(N1C[C@@H]3[C@H](C1)C3NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)c(c2)F	0.915	0.689	0.121	0.367	0.906	0.622	0.495	0.982	0.385	0.012	0.165
Compound_889	Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F	0.537	0.812	0.393	0.643	0.613	0.472	0.977	0.979	0.576	0.689	0.445
Compound_890	COCCOCCO	0.671	0.191	0.107	0.466	0.059	0.098	0.809	0.363	0.283	0.389	0.575
Compound_891	Oc1cccc(c1)Oc1ccc(cc1Cl)C(F)(F)F	0.975	0.587	0.896	0.828	0.972	0.707	0.917	0.973	0.27	0.976	0.996
Compound_892	OC(=O)C(Br)(Br)Br	0.635	0.015	0.047	0.438	0.615	0.122	0.608	0.998	0.846	0.596	0.95
Compound_893	OCC(=O)Oc1ccc(cc1Cl)Cl	0.427	0.095	0.785	0.705	0.172	0.116	0.69	0.328	0.57	0.932	0.549
Compound_894	Oc1nc(Nc2ccc(cc2)S(=O)(=O)O)nc(n1)Nc1ccc(cc1)S(=O)(=O)O	0.791	0.221	0.992	0.439	0.76	0.638	0.007	0.181	0.502	0.027	0.667
Compound_895	O=N(=O)c1cccc(c1)S(=O)(=O)O	0.938	0.253	0.957	0.451	0.42	0.561	0.932	0.933	0.39	0.25	0.385
Compound_896	CC1CC(CC2CC(C)C(C(C2)C)N)CC(C1N)C	0.321	0.325	0.07	0.324	0.089	0.6	0.288	0.015	0.684	0.91	0.23
Compound_897	Cc1ccc2c(c1)nc(o2)c1ccc(cc1)C=Cc1ccc(cc1)c1nc2c(o1)cccc2	0.287	0.72	0.994	0.843	0.814	0.654	0.871	0.957	0.973	0.916	0.928
Compound_898	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCNCC1)C	0.586	0.802	0.006	0.261	0.282	0.612	0.182	0.709	0.286	0.864	0.112
Compound_899	Cc1ccc(cc1)S(=O)(=O)Cl	0.775	0.393	0.786	0.686	0.182	0.059	0.982	0.8	0.475	0.993	0.461
Compound_900	O=C=Nc1ccc(cc1)C	0.672	0.447	0.913	0.634	0.195	0.519	0.998	0.448	0.838	0.88	0.584
Compound_901	OC(=O)CCN1c2ccccc2Sc2c1cccc2	0.078	0.449	0.277	0.351	0.923	0.074	0.083	0.089	0.049	0.001	0.145
Compound_902	COCC(C(=O)NCc1ccccc1)Br	0.03	0.233	0.697	0.411	0.461	0.424	0.031	0.874	0.477	0.024	0.133
Compound_903	Clc1ccc(c(c1)NC(=O)c1cc2ccccc2cc1O)C	0.863	0.744	0.981	0.774	0.97	0.985	0.979	0.98	0.574	0.991	0.98
Compound_904	CC(C)C	0.862	0.067	0.36	0.502	0.031	0.005	0.976	0.515	0.812	0.999	0.74
Compound_905	CCCCCCCC(=O)OO	0.922	0.053	0.387	0.597	0.097	0.04	0.928	0.98	0.175	0.985	0.457
Compound_906	CC1=CC(=NNc2ccccc2N(=O)=O)C(=O)C=C1	0.754	0.534	0.961	0.689	0.596	0.32	0.348	0.998	0.549	0.952	0.945
Compound_907	CSCCC(C#N)O	0.591	0.132	0.008	0.49	0.276	0.089	0.893	0.685	0.392	0.035	0.595
Compound_908	Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C	0.759	0.685	0.988	0.805	0.5	0.379	0.994	0.938	0.687	0.448	0.553
Compound_909	C=CC(=C)CCCC(O)(C)C	0.876	0.139	0.232	0.568	0.232	0.029	0.204	0.983	0.407	0.247	0.837
Compound_910	OC(=O)C(CC(=O)O)(CC(=O)O)O	0.141	0.059	0.026	0.103	0.064	0.061	0.051	0.347	0.511	0.004	0.093
Compound_911	OC(=O)c1cccc2c1[nH]c1ccccc1c2=O	0.804	0.735	0.784	0.351	0.857	0.587	0.989	0.514	0.662	0.136	0.649
Compound_912	COc1ccc(cc1Cl)Cl	0.924	0.172	0.866	0.734	0.1	0.184	0.865	0.182	0.741	0.99	0.752
Compound_913	CC(C(=O)O)CC	0.366	0.028	0.065	0.164	0.044	0.001	0.955	0.093	0.118	0.089	0.227
Compound_914	CC(=O)Nc1cc(NC(=O)C)cc(c1)C(=O)O	0.145	0.383	0.067	0.349	0.05	0.112	0.016	0.048	0.566	0.011	0.077
Compound_915	CCCCCC1CCC(=O)CC1	0.979	0.137	0.284	0.526	0.058	0.022	0.963	0.173	0.556	1.0	0.726
Compound_916	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1c(Cl)nc2n1cccc2	0.435	0.358	0.096	0.248	0.526	0.643	0.095	0.493	0.327	0.206	0.436
Compound_917	CC1=CC2(OC(C1)C(C=CC1CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1OC3(CCCCO3)CCC1C)C)O)C)OC(CCC2O)CC(C(=O)O)(O)C	0.786	0.98	0.002	0.381	0.92	0.709	0.937	0.936	0.453	0.955	0.632
Compound_918	CN1CCCCC1Cn1cc(c2c1cccc2)C(=O)c1ccccc1I	0.753	0.718	0.797	0.357	0.374	0.417	0.338	0.039	0.341	0.041	0.449
Compound_919	C1CCCC=CCC1	0.997	0.14	0.336	0.612	0.403	0.059	0.999	0.751	0.75	0.999	0.567
Compound_920	ClC(Cl)Cl	0.92	0.088	0.324	0.575	0.662	0.305	0.886	0.983	0.544	1.0	0.863
Compound_921	CCCCCCCCP(=O)(CCCCCCCC)CCCCCC	0.935	0.423	0.286	0.593	0.869	0.695	1.0	0.971	0.985	1.0	0.865
Compound_922	CC(=O)N=c1sc(nn1C)S(=O)(=O)N	0.053	0.261	0.004	0.13	0.236	0.256	0.002	0.074	0.058	0.004	0.087
Compound_923	NC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCCCC1	0.088	0.433	0.008	0.126	0.032	0.242	0.004	0.0	0.217	0.017	0.1
Compound_924	CCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.457	0.023	0.996	0.987	0.703	1.0	0.856
Compound_925	OC[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)C1C[C@H](CN1C(=O)C1CCCN1C(=O)C(NC(=O)[C@@H](CCCN=C(N)N)N)CCCN=C(N)N)O	0.72	0.428	0.0	0.33	0.629	0.662	0.175	0.278	0.398	0.031	0.286
Compound_926	Cc1oncc1C(=O)O	0.336	0.24	0.436	0.291	0.201	0.124	0.269	0.177	0.774	0.097	0.488
Compound_927	CON=C(c1csc(n1)N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC	0.748	0.238	0.026	0.037	0.106	0.102	0.002	0.396	0.052	0.029	0.183
Compound_928	Oc1cc(O)cc(c1)C(CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C)O	0.21	0.407	0.002	0.078	0.14	0.36	0.006	0.032	0.583	0.096	0.189
Compound_929	CC(c1cccc2c1cccc2)C	0.856	0.492	0.784	0.632	0.112	0.079	0.787	0.821	0.917	0.995	0.916
Compound_930	OC(=O)c1cccc(c1O)C	0.121	0.205	0.116	0.314	0.152	0.111	0.01	0.044	0.631	0.44	0.024
Compound_931	CCOCC(C(CCCC(C)C)C)O	0.837	0.166	0.516	0.495	0.147	0.15	0.918	0.112	0.136	0.912	0.627
Compound_932	CCOC(=O)CN1CCCC1=O	0.079	0.369	0.483	0.619	0.08	0.015	0.281	0.625	0.225	0.623	0.248
Compound_933	OC(=O)CCC(C(=O)O)C	0.237	0.006	0.215	0.136	0.029	0.005	0.732	0.084	0.13	0.007	0.026
Compound_934	C=CC(=O)NCCC[N+](C)(C)C	0.077	0.232	0.01	0.454	0.066	0.021	0.003	0.977	0.39	0.015	0.209
Compound_935	ClCN(=O)=O	0.757	0.121	0.531	0.639	0.587	0.21	0.629	0.999	0.963	0.949	0.846
Compound_936	CCOC(=O)C1CCCO1	0.637	0.156	0.162	0.636	0.035	0.02	0.989	0.572	0.176	0.997	0.71
Compound_937	Brc1ccc(c(c1)Br)Oc1ccc(c(c1Br)Br)Br	0.967	0.704	0.888	0.738	0.648	0.652	0.998	0.951	0.476	0.999	0.995
Compound_938	CC(c1ccccn1)(c1ccccc1)O	0.059	0.625	0.228	0.454	0.063	0.228	0.001	0.17	0.481	0.158	0.886
Compound_939	CN(CCc1c[nH]c2c1cc(C[C@@H]1COC(=O)N1)cc2)C	0.344	0.613	0.11	0.184	0.309	0.645	0.889	0.056	0.235	0.03	0.234
Compound_940	CNC(=O)c1ccccc1SSc1ccccc1C(=O)NC	0.57	0.523	0.673	0.451	0.529	0.786	0.493	0.216	0.674	0.743	0.682
Compound_941	O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2	0.909	0.362	0.788	0.485	0.219	0.817	0.101	0.023	0.428	0.345	0.874
Compound_942	C=CCCCCCCCCCOC(=O)C(=C(c1ccccc1)c1ccccc1)C#N	0.963	0.658	0.34	0.76	0.926	0.638	0.997	0.993	0.485	0.978	0.95
Compound_943	OC(=O)C1OC(Oc2ccc(nc2)NS(=O)(=O)c2ccc(cc2)N)C(C(C1O)O)O	0.324	0.248	0.005	0.345	0.201	0.446	0.138	0.037	0.22	0.003	0.131
Compound_944	CCOC(=O)c1cnc(nc1NCc1ccc(c(c1)Cl)OC)SC	0.545	0.523	0.986	0.572	0.519	0.591	0.137	0.105	0.432	0.328	0.522
Compound_945	OCCC[C@]1(O)[C@H]2C[C@H]2[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H]2C[C@H]2[C@]2([C@]1(C)CC[C@@H](C2)O)O	0.868	0.887	0.01	0.562	0.932	0.639	0.069	0.274	0.241	0.489	0.266
Compound_946	CCc1cc(C)c(c(c1N)CC)N	0.565	0.238	0.91	0.446	0.141	0.248	0.865	0.561	0.935	0.946	0.351
Compound_947	CSCCC(=O)O	0.256	0.07	0.058	0.155	0.162	0.012	0.982	0.147	0.197	0.006	0.218
Compound_948	Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)N(=O)=O)O	0.946	0.719	0.91	0.706	0.927	0.655	0.989	0.984	0.455	0.996	0.972
Compound_949	CCCCCCCCOC(=O)CCCCCCC	0.86	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.449	0.998	0.912
Compound_950	OCOCCOCO	0.587	0.087	0.073	0.486	0.059	0.188	0.113	0.185	0.576	0.622	0.603
Compound_951	CC(=O)Nc1c(Cl)cc(c(c1Cl)C)Br	0.7	0.436	0.449	0.527	0.375	0.652	0.993	0.426	0.523	0.976	0.397
Compound_952	OC(=O)CCC(=O)N(CCCCCNC(=O)OCc1ccccc1)O	0.075	0.318	0.04	0.173	0.054	0.383	0.015	0.686	0.414	0.137	0.611
Compound_953	OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2NC1CC1	0.464	0.75	0.026	0.696	0.411	0.898	0.002	0.681	0.95	0.059	0.83
Compound_954	CCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.54	0.207	1.0	0.967	0.933	1.0	0.973
Compound_955	CCN(c1ccc(cc1)C)c1ccc2c(c1)Oc1c(C2(O)c2ccccc2C(=O)O)cc(cc1)C	0.656	0.768	0.404	0.408	0.993	0.757	0.927	0.038	0.493	0.527	0.864
Compound_956	SCC(=O)Nc1ccc2c(c1)cccc2	0.764	0.613	0.993	0.593	0.347	0.838	0.993	0.615	0.77	0.62	0.982
Compound_957	CC(=C)CCOC(=O)C(C)(C)C	0.687	0.021	0.275	0.633	0.229	0.009	0.981	0.969	0.381	0.965	0.903
Compound_958	NC(=O)C(c1ccccc1)(c1ccccc1)CC[N+]1(C)CCCCC1	0.088	0.478	0.025	0.301	0.024	0.163	0.001	0.004	0.188	0.006	0.162
Compound_959	CCCCCn1cc(cc1c1ccccc1F)C(=O)c1cccc2c1cccc2	0.792	0.548	0.894	0.797	0.592	0.577	0.987	0.957	0.764	0.318	0.508
Compound_960	C[C@H]1Cc2c([C@@H]1N)cc(cc2)C	0.196	0.409	0.66	0.501	0.142	0.217	0.008	0.201	0.897	0.658	0.127
Compound_961	O=C(C(c1cccs1)(c1cccs1)O)OC1CC2C3C(C(C1)[N+]2(C)C)O3	0.256	0.729	0.013	0.371	0.647	0.637	0.057	0.35	0.269	0.005	0.241
Compound_962	CC(=CC=CC(=O)C)CCC(=C(C)C)C	0.914	0.053	0.947	0.623	0.226	0.104	0.52	0.946	0.946	0.997	0.945
Compound_963	Fc1ccccc1C(Cl)(Cl)Cl	0.976	0.21	0.617	0.655	0.135	0.273	0.995	0.965	0.274	1.0	0.484
Compound_964	O=N(=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)N(=O)=O	0.81	0.53	0.567	0.677	0.43	0.43	0.506	0.974	0.698	0.966	0.913
Compound_965	O1CC1COc1ccc(cc1)Cc1ccc(cc1)OCC1OC1	0.199	0.607	0.694	0.702	0.962	0.686	0.96	0.987	0.749	0.991	0.985
Compound_966	CCCCC(COC(=O)Cl)CC	0.88	0.053	0.149	0.686	0.124	0.087	0.992	0.977	0.711	0.999	0.942
Compound_967	O=N(=O)c1cccc(c1C)Cl	0.964	0.111	0.754	0.703	0.579	0.138	1.0	0.995	0.621	0.999	0.918
Compound_968	OCC1OC(C(C1OC1OC(CO)C(C(C1O)O)O)O)(O)CO	0.38	0.343	0.016	0.355	0.118	0.402	0.065	0.041	0.435	0.685	0.047
Compound_969	N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N	0.062	0.075	0.02	0.19	0.129	0.016	0.001	0.008	0.053	0.027	0.087
Compound_970	ClCC(=O)c1ccc2c(c1)C(F)(F)c1c2ccc(c1)Br	0.972	0.618	0.972	0.794	0.632	0.647	0.975	0.929	0.54	0.997	0.988
Compound_971	CCC(OCC(OC(CC)O)C)O	0.53	0.104	0.058	0.519	0.102	0.247	0.384	0.536	0.394	0.774	0.268
Compound_972	Clc1cccc(c1)COc1ccccc1C(=C)n1cncc1	0.505	0.688	0.926	0.837	0.617	0.838	0.053	0.899	0.446	0.948	0.837
Compound_973	O=C(OC(C)(C)C)NC(C12CC3CC(C1)CC(C2)(C3)O)C(=O)O	0.052	0.431	0.008	0.212	0.604	0.419	0.416	0.664	0.364	0.183	0.154
Compound_974	OCC1OC(OC2CCC3(C(=C2)C(OC(=O)C)CC2(C3CCC3(C2(O)CCC3c2ccc(=O)oc2)C)O)C)C(C(C1O)O)O	0.885	1.0	0.015	0.519	0.99	0.966	0.865	0.19	0.96	0.179	0.435
Compound_975	COc1ccc(cc1)CN(c1ncccn1)CCN(C)C	0.037	0.582	0.012	0.204	0.074	0.233	0.005	0.005	0.058	0.13	0.237
Compound_976	Oc1ccc(cc1)CCCc1ccc(cc1)O	0.723	0.716	0.36	0.632	0.921	0.984	0.93	0.711	0.799	0.581	0.74
Compound_977	N#Cc1c(Nc2ccc(cc2)C)nc(c(c1C)N=Nc1ccccc1C(F)(F)F)Nc1ccc(cc1)C	0.782	0.712	0.985	0.691	0.967	0.825	0.616	0.964	0.712	0.181	0.638
Compound_978	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.045	0.676	0.199	0.186	0.886	0.177	0.918	0.23	0.863	0.009	0.605
Compound_979	NCCC[C@]1(OCc2c1ccc(c2)C#N)c1ccc(cc1)F	0.455	0.455	0.085	0.426	0.613	0.336	0.053	0.027	0.666	0.043	0.687
Compound_980	BrC1CCC2C(CCC1Br)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.978	0.673	0.738	0.648	0.799	0.236	0.986	0.608	0.21	1.0	0.79
Compound_981	BrCCOP(=O)(OCC(CBr)(C)C)O	0.814	0.108	0.076	0.442	0.19	0.159	0.994	0.62	0.494	0.567	0.594
Compound_982	Oc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1	0.386	0.563	0.52	0.506	0.968	0.918	0.111	0.545	0.209	0.852	0.413
Compound_983	CNC(=O)ON=C(C(S(=O)(=O)C)C)C	0.124	0.153	0.033	0.241	0.079	0.055	0.019	0.585	0.428	0.572	0.619
Compound_984	CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1O	0.371	0.848	0.244	0.596	0.629	0.577	0.817	0.066	0.058	0.566	0.087
Compound_985	CCNC(C(c1ccc(c(c1)O)O)O)C	0.031	0.135	0.003	0.03	0.049	0.005	0.0	0.015	0.058	0.01	0.06
Compound_986	OCCOC(CC(CC(C)C)C)CC(C)C	0.914	0.11	0.396	0.41	0.174	0.207	0.892	0.487	0.096	0.662	0.56
Compound_987	COC(=O)C1=CC2OC(=NC2C(O1)C(C(OC(=O)C)COC(=O)C)OC(=O)C)C	0.717	0.558	0.549	0.727	0.253	0.413	0.829	0.95	0.684	0.574	0.86
Compound_988	NC(=O)c1ccc(c(c1)N)C	0.742	0.237	0.316	0.351	0.031	0.098	0.91	0.001	0.747	0.215	0.563
Compound_989	Brc1cc(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br	0.954	0.704	0.961	0.68	0.647	0.652	0.995	0.963	0.372	0.999	0.995
Compound_990	COc1cc(OC)nc2n1nc(n2)N	0.474	0.394	0.73	0.489	0.15	0.467	0.021	0.036	0.498	0.251	0.477
Compound_991	CC(=O)O[C@H]1C[C@]2([C@H](C1=C(C(=O)O)CCC=C(C)C)C[C@H]([C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)O)C	0.862	0.987	0.097	0.423	0.993	0.966	0.277	0.995	0.592	0.977	0.766
Compound_992	CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@H](N(C)C)C)OC(=O)C	0.498	0.629	0.033	0.15	0.174	0.437	0.003	0.239	0.269	0.005	0.368
Compound_993	C=CC(=O)OCCCCCCOC(=O)C=C	0.982	0.151	0.239	0.768	0.812	0.839	0.998	0.999	0.923	1.0	0.968
Compound_994	C=CC(=O)OCCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)OCCCCOC(=O)C=C	0.807	0.438	0.819	0.799	0.986	0.962	0.979	0.93	0.725	0.997	0.573
Compound_995	CCN(CCOc1ccccc1C(=O)Nc1ccccc1)CC	0.535	0.594	0.584	0.523	0.216	0.562	0.087	0.05	0.399	0.129	0.2
Compound_996	O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)C(C)(C)C)(C)C	0.165	0.245	0.002	0.186	0.164	0.09	0.038	0.717	0.263	0.069	0.312
Compound_997	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCNCC)cccc2	0.057	0.608	0.141	0.262	0.6	0.544	0.32	0.15	0.374	0.056	0.599
Compound_998	c1ccco1	0.735	0.231	0.596	0.492	0.048	0.19	0.993	0.046	0.922	0.997	0.805
Compound_999	CCON=C(c1nsc(n1)NP(=O)(Cl)Cl)C(=O)Cl	0.552	0.363	0.522	0.418	0.26	0.559	0.297	0.975	0.384	0.075	0.604
Compound_1000	CCCOC(=O)Cl	0.754	0.033	0.422	0.676	0.062	0.052	0.999	0.989	0.474	0.918	0.936