Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC(COC(=O)C=C(N)C)C	0.22	0.057	0.188	0.699	0.46	0.122	0.825	0.867	0.668	0.532	0.691
Compound_2	CN(CCC=C1c2ccccc2OCc2c1oc1c2cccc1)C	0.244	0.623	0.04	0.322	0.199	0.489	0.314	0.08	0.412	0.39	0.408
Compound_3	CC(=O)OC1C2(C)CCC(C1(C)C)C2	0.937	0.458	0.15	0.471	0.619	0.098	0.064	0.461	0.705	0.943	0.156
Compound_4	CC1CCC(C(C1O)C)C	0.92	0.153	0.051	0.474	0.101	0.026	0.576	0.149	0.349	0.564	0.058
Compound_5	Oc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N	0.107	0.381	0.016	0.211	0.575	0.611	0.001	0.001	0.189	0.001	0.182
Compound_6	NS(=O)(=O)O	0.719	0.107	0.254	0.27	0.646	0.263	0.157	0.684	0.24	0.004	0.375
Compound_7	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)O)(C(F)(F)F)F)(F)F	0.882	0.106	0.511	0.634	0.293	0.037	0.967	0.149	0.157	0.93	0.964
Compound_8	Cc1nc(N)nc(n1)N	0.534	0.185	0.677	0.482	0.035	0.031	0.004	0.383	0.881	0.194	0.155
Compound_9	CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F	0.259	0.244	0.002	0.146	0.824	0.098	0.716	0.291	0.391	0.001	0.116
Compound_10	c1ccc2c(c1)OCC1(COc3c(N=C=N2)cccc3)COc2ccccc2N=C=Nc2c(OC1)cccc2	0.446	0.712	0.902	0.569	0.963	0.806	0.874	0.812	0.646	0.884	0.976
Compound_11	OC(=O)CS	0.351	0.115	0.026	0.201	0.127	0.069	0.499	0.708	0.687	0.008	0.579
Compound_12	FC1(F)C2(F)C(C3(C1(F)C(F)(F)C(C(C3(F)F)(F)F)(F)F)F)(F)C(F)(F)C(C(C2(F)F)(F)F)(F)F	0.971	0.496	0.622	0.613	0.772	0.218	0.831	0.266	0.75	0.999	0.586
Compound_13	CC(C(C)(C)C)NCCCCCCNC(C(C)(C)C)C	0.105	0.077	0.064	0.282	0.033	0.244	0.077	0.058	0.825	0.013	0.11
Compound_14	CCCCCCP(=O)(CCCCCC)CCCCCC	0.857	0.423	0.286	0.593	0.841	0.561	0.999	0.971	0.946	1.0	0.865
Compound_15	Brc1cc2Oc3c(Oc2cc1Br)cc(c(c3Br)Br)Br	0.927	0.501	0.953	0.548	0.654	0.652	0.978	0.948	0.521	0.983	0.978
Compound_16	CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(=O)C2)C)C	0.979	0.768	0.54	0.57	0.672	0.853	0.08	0.652	0.104	0.999	0.657
Compound_17	CC(C1CCC(=O)CC1)(C)C	0.977	0.199	0.263	0.462	0.101	0.025	0.653	0.065	0.592	0.996	0.543
Compound_18	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N	0.069	0.814	0.001	0.177	0.233	0.492	0.001	0.009	0.058	0.11	0.105
Compound_19	CCCCCCCCCCCCCCCCCC(=O)NCCO	0.058	0.087	0.018	0.253	0.021	0.273	0.03	0.052	0.312	0.034	0.056
Compound_20	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCCC2C(C1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl	0.989	0.691	0.612	0.657	0.864	0.647	0.983	0.697	0.232	1.0	0.752
Compound_21	CCOCC1CCC(CC1)COCC	0.916	0.107	0.273	0.48	0.106	0.093	0.995	0.035	0.358	0.998	0.758
Compound_22	O=C(c1cccnc1)OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(C(C1OC(=O)c1cccnc1)OC(=O)c1cccnc1)OC(=O)c1cccnc1	0.315	0.668	0.893	0.56	0.743	0.652	0.722	0.006	0.121	0.04	0.849
Compound_23	O=C1C=CC(=O)C=C1	0.912	0.223	0.637	0.661	0.216	0.144	0.927	0.963	0.953	0.991	0.811
Compound_24	OCC1COC2(O1)CC(C)CCC2C(C)C	0.832	0.381	0.037	0.413	0.193	0.152	0.573	0.124	0.361	0.482	0.366
Compound_25	CN1CCCC(CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2	0.553	0.675	0.43	0.281	0.534	0.744	0.447	0.22	0.323	0.006	0.282
Compound_26	CC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C	0.877	0.606	0.614	0.606	0.841	0.99	0.974	0.449	0.657	0.985	0.662
Compound_27	O=C1C(N)C2N1C(=C(CS2)Cl)C(=O)O	0.067	0.25	0.062	0.35	0.612	0.059	0.002	0.813	0.028	0.536	0.097
Compound_28	CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.811	0.34	0.229	0.723	0.626	0.971	0.086	0.969	0.767	0.889	0.688
Compound_29	OC(=O)CCc1ccc2c(c1)ccc(c2)O	0.563	0.603	0.283	0.345	0.812	0.881	0.998	0.291	0.537	0.353	0.04
Compound_30	O=C(N[C@H](C(=O)O)C[C@@H]1CC1=C)CC[C@@H](C(=O)O)N	0.037	0.358	0.004	0.201	0.123	0.032	0.002	0.183	0.27	0.104	0.481
Compound_31	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)CN(C)C)O	0.952	0.9	0.25	0.72	0.765	0.898	0.239	0.963	0.237	0.809	0.918
Compound_32	Cc1cc(N)nc(n1)C	0.293	0.272	0.703	0.52	0.183	0.316	0.031	0.728	0.177	0.09	0.009
Compound_33	O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	0.952	0.623	0.051	0.385	0.512	0.616	0.078	0.933	0.38	0.953	0.466
Compound_34	CC(=O)C	0.872	0.11	0.435	0.504	0.029	0.016	0.974	0.4	0.902	0.985	0.856
Compound_35	Oc1ccc(cc1N)S(=O)(=O)Nc1ccccc1	0.22	0.205	0.366	0.262	0.381	0.595	0.17	0.1	0.26	0.008	0.275
Compound_36	CNCc1csc(n1)C(C)C	0.213	0.395	0.259	0.354	0.127	0.506	0.002	0.367	0.505	0.058	0.513
Compound_37	O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1	0.488	0.52	0.84	0.583	0.37	0.763	0.989	0.005	0.867	0.98	0.914
Compound_38	CCN(CC(C[N+]12[C@H](O)[C@@H](CC)[C@@H]3C4[C@@H]1C[C@@]1([C@H]([C@@H]2C3)N(C)c2c1cccc2)C4O)O)CC	0.505	0.723	0.0	0.308	0.412	0.506	0.004	0.146	0.263	0.37	0.408
Compound_39	CCN(CCOCCC1=CCC2CC1C2(C)C)CC	0.587	0.513	0.198	0.243	0.597	0.603	0.291	0.339	0.199	0.478	0.5
Compound_40	CP(=O)(Oc1ccccc1)Oc1ccccc1	0.904	0.633	0.64	0.647	0.629	0.036	0.985	0.292	0.934	0.844	0.72
Compound_41	N#CCCN(C)C	0.367	0.187	0.003	0.148	0.077	0.031	0.013	0.233	0.504	0.059	0.607
Compound_42	COC(=O)c1ccc(c(c1)N)C(=O)OC	0.481	0.285	0.948	0.558	0.105	0.335	0.94	0.006	0.676	0.073	0.241
Compound_43	CCCCC(COP(=S)(OCC(C)C)S)CC	0.883	0.07	0.019	0.354	0.118	0.043	0.998	0.012	0.657	1.0	0.709
Compound_44	COC(=O)c1ccc(cc1)C	0.657	0.121	0.86	0.555	0.037	0.146	0.988	0.004	0.607	0.464	0.148
Compound_45	FC(c1nnc(s1)S(=O)(=O)C)(F)F	0.813	0.298	0.58	0.63	0.515	0.381	0.812	0.98	0.385	0.259	0.393
Compound_46	COC1CN(CCCOc2ccc(cc2)F)CCC1NC(=O)c1cc(Cl)c(cc1OC)N	0.307	0.678	0.667	0.128	0.289	0.514	0.666	0.088	0.511	0.341	0.411
Compound_47	CCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O	0.133	0.277	0.053	0.113	0.019	0.047	0.002	0.014	0.168	0.098	0.029
Compound_48	OC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F	0.231	0.285	0.219	0.424	0.835	0.269	0.154	0.504	0.241	0.874	0.674
Compound_49	CC(=C)C(=O)OCCc1ccc(c(c1)n1nc2c(n1)cccc2)O	0.424	0.677	0.394	0.751	0.446	0.891	0.963	0.843	0.778	0.17	0.597
Compound_50	OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C	0.279	0.482	0.796	0.477	0.899	0.633	0.967	0.54	0.174	0.623	0.585
Compound_51	Clc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1Cl)C(=O)C	0.736	0.616	0.992	0.755	0.698	0.558	0.934	0.944	0.433	0.998	0.754
Compound_52	CCCCCCCCCCNC(=O)c1ccc(cc1)N(=O)=O	0.424	0.278	0.317	0.336	0.069	0.337	0.145	0.888	0.68	0.258	0.112
Compound_53	ClC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)Cl	0.928	0.11	0.601	0.651	0.644	0.568	1.0	0.998	0.764	0.989	0.849
Compound_54	BrC1CC=CC=CCC(C(CCC1Br)Br)Br	0.984	0.221	0.534	0.704	0.552	0.493	0.998	0.953	0.895	1.0	0.536
Compound_55	Cc1ccc2c(c1)C(C)(C)C(=O)C2(C)C	0.49	0.372	0.801	0.555	0.077	0.299	0.008	0.293	0.921	0.992	0.803
Compound_56	Clc1ccc(cc1)OCCOC(=C(n1cncc1)C)c1ccc(cc1Cl)Cl	0.369	0.632	0.926	0.849	0.886	0.89	0.029	0.964	0.419	0.968	0.766
Compound_57	NCc1ccccc1N	0.698	0.311	0.9	0.524	0.03	0.095	0.032	0.884	0.776	0.082	0.327
Compound_58	FC(C(F)(F)F)OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F	0.87	0.098	0.494	0.653	0.471	0.246	0.991	0.735	0.239	0.988	0.974
Compound_59	CSc1ccc(cc1)C(=O)C(N1CCOCC1)(C)C	0.056	0.527	0.33	0.295	0.246	0.299	0.012	0.069	0.216	0.112	0.274
Compound_60	NS(=O)(=O)c1cccs1	0.444	0.379	0.012	0.224	0.415	0.572	0.694	0.288	0.664	0.056	0.149
Compound_61	ClCCCCOC(=O)CCCl	0.823	0.057	0.236	0.764	0.351	0.198	0.998	0.996	0.111	0.999	0.987
Compound_62	CCc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.048	0.733	0.013	0.09	0.88	0.177	0.185	0.01	0.384	0.54	0.262
Compound_63	CC(OC(=O)C(=C)C#N)CCCCCC	0.997	0.091	0.059	0.609	0.809	0.121	0.993	0.924	0.625	0.998	0.949
Compound_64	C1CCN(CC1)CCc1onc(n1)CC(c1ccccc1)c1ccccc1	0.249	0.669	0.146	0.11	0.219	0.859	0.067	0.066	0.395	0.203	0.049
Compound_65	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C	0.546	0.1	0.001	0.167	0.023	0.208	0.575	0.123	0.42	0.421	0.212
Compound_66	CC(CC(N(c1cccc2c1cccc2)c1ccccc1)(C)C)(C)C	0.912	0.718	0.538	0.65	0.862	0.842	0.735	0.969	0.554	0.649	0.88
Compound_67	CC(c1cc(C)cc(c1OP1OCC2(CO1)COP(OC2)Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C)C(C)(C)C)(C)C	0.421	0.575	0.806	0.585	0.5	0.518	0.257	0.711	0.905	0.957	0.702
Compound_68	Cc1ccccc1OP(=S)(Oc1ccccc1C)S	0.77	0.548	0.646	0.368	0.37	0.073	0.901	0.004	0.785	0.996	0.77
Compound_69	CCCC[N+](CCCCCC[N+](C)(C)C)(C)C	0.678	0.729	0.042	0.658	0.023	0.444	0.028	0.382	0.298	0.075	0.243
Compound_70	OC(c1c(Br)c(Br)c(c(c1Br)Br)Br)Cc1c(Br)c(Br)c(c(c1Br)Br)Br	0.238	0.402	0.187	0.479	0.612	0.31	0.885	0.407	0.398	0.992	0.883
Compound_71	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C	0.158	0.248	0.077	0.305	0.318	0.52	0.057	0.057	0.119	0.488	0.285
Compound_72	Oc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.944	0.378	0.705	0.71	0.897	0.427	0.984	0.999	0.484	0.271	0.959
Compound_73	O=C1CCC(=O)O1	0.75	0.134	0.274	0.546	0.062	0.035	0.986	0.972	0.708	0.016	0.598
Compound_74	Clc1cc(ccc1Cl)NC(=O)c1c(O)n(C)c(=O)n(c1=O)C	0.358	0.508	0.945	0.636	0.351	0.854	0.505	0.841	0.482	0.014	0.354
Compound_75	Clc1cc(cc(c1O)Cl)c1ccccc1	0.97	0.715	0.832	0.772	0.919	0.742	0.987	0.977	0.933	0.991	0.987
Compound_76	COc1ccccc1NC(=O)c1ccc(cc1O)O	0.737	0.841	0.983	0.791	0.446	0.597	0.994	0.224	0.287	0.714	0.698
Compound_77	O=C=NC(c1cccc(c1)C(N=C=O)(C)C)(C)C	0.578	0.331	0.801	0.561	0.021	0.437	0.639	0.176	0.75	0.44	0.512
Compound_78	COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O	0.952	0.937	0.035	0.75	0.905	0.919	0.92	0.839	0.442	0.49	0.918
Compound_79	O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ccccc1	0.124	0.264	0.406	0.372	0.469	0.423	0.183	0.15	0.338	0.046	0.139
Compound_80	COCOC	0.869	0.044	0.407	0.495	0.198	0.081	0.947	0.746	0.779	0.947	0.758
Compound_81	CCCCCCCCCCCCCCCCCC(=O)N	0.247	0.01	0.028	0.309	0.017	0.1	0.988	0.059	0.572	0.841	0.131
Compound_82	CCOC(=O)C(C(=O)C)C#N	0.838	0.135	0.373	0.611	0.273	0.096	0.861	0.613	0.437	0.202	0.911
Compound_83	C=C1CCC2CC1C2(C)C	0.99	0.394	0.564	0.509	0.71	0.559	0.854	0.965	0.669	0.997	0.867
Compound_84	CC(c1ccccc1)C=CC(c1ccccc1)C	0.616	0.55	0.853	0.675	0.339	0.351	0.989	0.8	0.737	0.993	0.816
Compound_85	CSc1c(C)cc(cc1C)O	0.487	0.272	0.877	0.634	0.183	0.416	0.654	0.084	0.488	0.956	0.608
Compound_86	OCCC(C(F)(F)F)(F)F	0.75	0.078	0.333	0.593	0.247	0.055	0.907	0.097	0.046	0.412	0.875
Compound_87	COP(=S)(Oc1ccc(c(c1)C)N(=O)=O)OC	0.971	0.664	0.968	0.795	0.852	0.147	0.995	0.919	0.61	0.864	0.787
Compound_88	CCCCC(COC(=O)C=CC(=O)OCC(CCCC)CC)CC	0.971	0.067	0.178	0.745	0.72	0.621	0.997	0.922	0.935	1.0	0.938
Compound_89	CCCCC(C(=O)OCC(COC(=O)C(CCCC)CC)(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC)CC	0.876	0.013	0.206	0.669	0.16	0.177	0.989	0.736	0.313	0.961	0.905
Compound_90	CCN(CCCNc1nc(nc(n1)NCCCN(CC)CC)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1nc(NCCCN(CC)CC)nc(n1)NCCCN(CC)CC)CC	0.647	0.544	0.945	0.455	0.806	0.812	0.655	0.932	0.521	0.709	0.879
Compound_91	COC(=O)C(c1ncc(cc1Cl)C(F)(F)F)(C(=O)OC)CNC(=O)c1ccccc1C(F)(F)F	0.379	0.626	0.369	0.474	0.632	0.475	0.44	0.959	0.44	0.025	0.483
Compound_92	OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.952	0.98	0.008	0.687	0.981	0.918	0.92	0.328	0.951	0.554	0.087
Compound_93	OC(=O)C(CBr)Br	0.48	0.031	0.036	0.551	0.7	0.098	0.962	0.998	0.153	0.209	0.797
Compound_94	COc1nccc(c1S(=O)(=O)Cl)C(F)(F)F	0.392	0.393	0.928	0.672	0.094	0.229	0.869	0.821	0.739	0.653	0.5
Compound_95	CCOC(=O)C(=NNc1ccc(cc1)N(=O)=O)C(=O)c1sc2n(n1)c1ccccc1c(=O)n2	0.596	0.616	0.759	0.474	0.544	0.675	0.998	0.407	0.395	0.258	0.555
Compound_96	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C	0.588	0.782	0.012	0.264	0.283	0.614	0.305	0.638	0.306	0.942	0.118
Compound_97	O=C1CCCCCCCCCCC(=O)CC(C1)C	0.979	0.103	0.202	0.437	0.004	0.014	0.992	0.71	0.431	0.994	0.804
Compound_98	Clc1cc(ccc1Oc1ccc(c(c1)O)O)C(F)(F)F	0.981	0.544	0.901	0.83	0.957	0.53	0.872	0.992	0.292	0.964	0.993
Compound_99	CC1(C)CCCC2(C1CCC1(C2CCO1)C)C	0.953	0.568	0.094	0.563	0.458	0.535	0.478	0.206	0.726	0.992	0.876
Compound_100	ClC(=O)C1(C)CCCCC1	0.97	0.176	0.265	0.698	0.14	0.098	0.995	0.999	0.329	0.998	0.846
Compound_101	COC(=O)c1nc(Cl)cc(c1Cl)NC(=O)C	0.251	0.512	0.329	0.397	0.457	0.386	0.775	0.223	0.635	0.467	0.027
Compound_102	COc1ccc(cc1)N1CCNCC1	0.055	0.352	0.104	0.353	0.117	0.353	0.0	0.104	0.497	0.007	0.119
Compound_103	O=C(c1ncccc1C)NC(C)(C)C	0.187	0.31	0.28	0.344	0.009	0.192	0.001	0.09	0.207	0.178	0.133
Compound_104	CCCCCCCCC1CO1	0.965	0.223	0.112	0.6	0.257	0.099	0.995	0.944	0.943	1.0	0.958
Compound_105	CCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)CCCC	0.984	0.687	0.597	0.574	0.967	0.99	0.969	0.983	0.806	0.986	0.974
Compound_106	CCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)O	0.059	0.05	0.022	0.124	0.077	0.026	0.026	0.035	0.364	0.129	0.035
Compound_107	C1CCCCCC2=C(CCCC1)OCCC2	0.972	0.464	0.245	0.523	0.141	0.332	0.996	0.85	0.707	0.993	0.641
Compound_108	OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C(C1O)O)O	0.756	0.462	0.346	0.677	0.897	0.711	0.257	0.722	0.374	0.064	0.899
Compound_109	CCC(Nc1ccc(cc1)NC(CC)C)C	0.645	0.219	0.926	0.377	0.089	0.421	0.002	0.877	0.95	0.952	0.425
Compound_110	CCCCCCCCCCCCN(CCCN)CCCN	0.555	0.183	0.008	0.123	0.023	0.461	0.51	0.348	0.694	0.905	0.243
Compound_111	N=c1[nH]c2c(s1)cc(c(c2)Cl)Cl	0.722	0.622	0.934	0.536	0.667	0.682	0.345	0.932	0.847	0.892	0.621
Compound_112	Clc1cc(Cl)c(c(c1)Cl)Cl	0.959	0.088	0.874	0.646	0.25	0.691	0.999	0.984	0.889	0.999	0.279
Compound_113	OCN1C(=O)CN(C1=O)N=Cc1ccc(o1)N(=O)=O	0.155	0.308	0.431	0.464	0.611	0.576	0.061	0.518	0.3	0.097	0.329
Compound_114	O=C(Nc1ccc(cc1)CON=C(c1ccc(cc1)Cl)C1CC1)NC(=O)c1c(F)cccc1F	0.81	0.657	0.906	0.758	0.988	0.947	0.998	0.899	0.406	0.89	0.917
Compound_115	COC(=O)c1csc(c1C)C	0.594	0.434	0.861	0.403	0.111	0.377	0.998	0.014	0.841	0.799	0.564
Compound_116	ClCC(=O)OC(=O)CCl	0.828	0.068	0.318	0.652	0.139	0.013	0.981	0.994	0.957	0.938	0.983
Compound_117	c1ccc(cc1)c1noc(n1)c1cccs1	0.366	0.619	0.931	0.767	0.528	0.817	0.643	0.94	0.99	0.8	0.16
Compound_118	CCC(OC(=O)CC(C(S(=O)(=O)O)C(=O)OC(COCC(C(F)(F)F)(F)F)CC)C(=O)OC(COCC(C(F)(F)F)(F)F)CC)COCC(C(F)(F)F)(F)F	0.567	0.104	0.093	0.584	0.549	0.418	0.873	0.879	0.411	0.569	0.343
Compound_119	CC(CCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C)C	0.939	0.085	0.982	0.611	0.17	0.276	0.95	0.036	0.531	0.979	0.645
Compound_120	COCCOC(=O)Nc1ccc(c(c1)NC(=O)OCCOC)C	0.649	0.557	0.934	0.669	0.293	0.519	0.183	0.318	0.587	0.007	0.321
Compound_121	CCCOC(=O)C	0.761	0.006	0.342	0.65	0.064	0.026	0.997	0.437	0.618	0.633	0.861
Compound_122	CCOC(C(=O)N(CCN(CCc1ccccc1)C)C)(c1ccccc1)c1ccccc1	0.028	0.47	0.011	0.215	0.06	0.86	0.297	0.006	0.24	0.018	0.121
Compound_123	O=CN1CCCCC1	0.347	0.137	0.277	0.488	0.006	0.452	0.009	0.79	0.683	0.821	0.043
Compound_124	COc1ccc(cc1N(=O)=O)c1ccccc1	0.95	0.738	0.947	0.81	0.845	0.851	0.998	0.987	0.772	0.986	0.938
Compound_125	CCCOc1ccc2c(c1)[nH]c(n2)NC(=O)OC	0.235	0.676	0.714	0.574	0.572	0.695	0.214	0.596	0.524	0.058	0.901
Compound_126	OCCC(CCO)C	0.587	0.112	0.132	0.444	0.033	0.015	0.977	0.067	0.123	0.353	0.409
Compound_127	FC(C(Oc1c(Cl)cc(cc1Cl)N)(F)F)F	0.704	0.464	0.973	0.672	0.797	0.664	0.971	0.913	0.49	0.983	0.962
Compound_128	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F	0.95	0.592	0.965	0.736	0.976	0.898	0.986	0.975	0.467	0.83	0.963
Compound_129	COc1ccccc1	0.898	0.108	0.808	0.681	0.05	0.029	0.975	0.033	0.927	0.962	0.205
Compound_130	O=N(=O)c1c(Cl)c(cc(c1Cl)N)C(F)(F)F	0.97	0.487	0.864	0.602	0.525	0.329	0.977	0.989	0.547	0.933	0.809
Compound_131	O=C(c1ccccc1)OC(COc1cccc2c1cc([nH]2)C)CNC(C)(C)C	0.155	0.799	0.687	0.319	0.848	0.666	0.39	0.045	0.14	0.011	0.452
Compound_132	Clc1ccc(c(c1)N(=O)=O)C	0.956	0.111	0.725	0.702	0.542	0.18	1.0	0.972	0.545	0.999	0.918
Compound_133	C=CCCCCCCCCC(=O)NCCCN(C)C	0.317	0.14	0.001	0.177	0.029	0.151	0.575	0.372	0.348	0.021	0.333
Compound_134	COc1ccc(cc1NC(=O)C)C	0.345	0.378	0.546	0.496	0.066	0.082	0.152	0.006	0.716	0.207	0.256
Compound_135	OC(=O)C=Cc1cccc(n1)C(=CCN1CCCC1)c1ccc(cc1)C	0.246	0.627	0.025	0.346	0.657	0.882	0.359	0.21	0.471	0.074	0.124
Compound_136	CCCCCCC#C	0.975	0.125	0.309	0.5	0.103	0.217	0.998	0.989	0.883	1.0	0.721
Compound_137	CC(=O)OCC(C=NCC1(C)CC(N=CC(COC(=O)C)(C)C)CC(C1)(C)C)(C)C	0.66	0.413	0.365	0.59	0.118	0.674	0.749	0.542	0.379	0.198	0.434
Compound_138	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N	0.437	0.179	0.019	0.21	0.236	0.508	0.003	0.126	0.382	0.044	0.348
Compound_139	OCC(CO)(C)C	0.725	0.05	0.113	0.48	0.035	0.034	0.534	0.582	0.367	0.221	0.365
Compound_140	COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C	0.949	0.986	0.017	0.88	0.905	0.898	0.989	0.981	0.972	0.141	0.964
Compound_141	CCC(=O)c1ccc(cc1)O	0.92	0.133	0.464	0.551	0.645	0.959	0.886	0.584	0.348	0.065	0.156
Compound_142	CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]([C@H](C([C@H]([C@](C[C@H]1C)(C)O)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC)O)C	0.117	0.581	0.0	0.104	0.263	0.411	0.002	0.04	0.15	0.639	0.389
Compound_143	OCCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F	0.802	0.578	0.895	0.807	0.731	0.888	0.467	0.144	0.56	0.055	0.366
Compound_144	CC(=O)NCC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccccc1	0.111	0.457	0.015	0.093	0.038	0.487	0.003	0.271	0.296	0.005	0.066
Compound_145	COc1ccc(nn1)N(S(=O)(=O)c1ccc(cc1)N)C(=O)C	0.183	0.251	0.829	0.542	0.092	0.481	0.004	0.256	0.302	0.001	0.122
Compound_146	COc1ccc(cc1N)N(=O)=O	0.857	0.229	0.994	0.602	0.093	0.418	0.858	0.976	0.767	0.93	0.827
Compound_147	ClNc1nc(NCl)nc(n1)NCl	0.669	0.257	0.858	0.547	0.343	0.049	0.022	0.977	0.916	0.707	0.524
Compound_148	O=Cc1ccco1	0.448	0.19	0.48	0.492	0.008	0.098	0.935	0.984	0.628	0.902	0.817
Compound_149	CC[C@H](C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C	0.785	0.691	0.953	0.556	0.561	0.196	0.917	0.8	0.686	0.748	0.624
Compound_150	O=C1OCC(C)(C)COC(=O)C2C1CC=CC2	0.869	0.416	0.299	0.733	0.342	0.427	0.874	0.932	0.897	0.996	0.752
Compound_151	NCCCCCCCCN	0.297	0.035	0.057	0.386	0.04	0.087	0.002	0.004	0.486	0.103	0.259
Compound_152	Clc1nc(Cl)c(c(c1Cl)Cl)Cl	0.776	0.225	0.942	0.595	0.522	0.631	0.995	0.941	0.975	0.968	0.198
Compound_153	N#CCCCCC#N	0.948	0.249	0.183	0.53	0.244	0.076	0.945	0.975	0.743	0.984	0.888
Compound_154	O=N(=O)c1cc(cc(c1C(=O)O)N(=O)=O)N(=O)=O	0.682	0.198	0.574	0.383	0.106	0.135	0.613	0.974	0.541	0.812	0.847
Compound_155	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12	0.987	0.99	0.085	0.297	0.926	0.833	0.026	0.959	0.46	0.992	0.279
Compound_156	CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C	0.901	0.429	0.229	0.554	0.118	0.455	0.323	0.089	0.87	0.987	0.84
Compound_157	CN1CCC(CC1)C1(O)c2ccc(cc2CCc2c1nccc2)Cl	0.109	0.698	0.462	0.133	0.258	0.321	0.02	0.051	0.306	0.103	0.878
Compound_158	CC(CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)C	0.961	0.035	0.569	0.533	0.218	0.061	0.999	0.575	0.157	0.996	0.618
Compound_159	CCCCOC(=O)C(=O)C1C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.958	1.0	0.224	0.977	0.663	0.961	0.083	0.853	0.391	0.519	0.051
Compound_160	CCOc1cc2ncc(c(c2cc1N)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N	0.616	0.644	0.977	0.644	0.802	0.699	0.856	0.992	0.642	0.463	0.987
Compound_161	COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)C=Cc1cc(OC)c(c(c1)OC)OC	0.639	0.8	0.12	0.348	0.877	0.699	0.968	0.44	0.697	0.199	0.793
Compound_162	CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]1([C@H]3CCC1=O)C	0.905	0.98	0.258	0.676	0.918	0.946	0.011	0.889	0.023	1.0	0.705
Compound_163	COc1ccc(cc1)C=O	0.815	0.154	0.494	0.68	0.18	0.864	0.774	0.006	0.915	0.603	0.266
Compound_164	NC(=N)N1CCc2c(C1)cccc2	0.047	0.387	0.552	0.449	0.005	0.749	0.001	0.182	0.522	0.011	0.032
Compound_165	CCC(=O)c1ccccc1O	0.801	0.214	0.571	0.606	0.246	0.329	0.503	0.486	0.098	0.557	0.164
Compound_166	CCC(c1cc(C(CC)C)c(c(c1)C(CC)C)O)C	0.572	0.124	0.064	0.573	0.337	0.855	0.257	0.734	0.795	0.988	0.344
Compound_167	O=Cc1ccccc1Nc1c(Cl)cccc1Cl	0.794	0.581	0.596	0.562	0.685	0.779	1.0	0.577	0.593	0.995	0.992
Compound_168	COc1cc(ccc1O)C=C1CCCC(=Cc2ccc(c(c2)OC)O)C1=O	0.816	0.686	0.682	0.751	0.905	0.637	0.939	0.964	0.484	0.911	0.972
Compound_169	Nc1ccc(cc1)CCc1ccc(cc1)N	0.741	0.679	0.892	0.517	0.541	0.964	0.991	0.771	0.724	0.984	0.938
Compound_170	CC1CC=CC=CC=CC=CC(OC2OC(C)C(C(C2O)N)O)CC2OC(CC(CC3C(C=CC(=O)O1)O3)O)(O)CC(C2C(=O)O)O	0.053	0.651	0.004	0.113	0.869	0.789	0.019	0.843	0.327	0.037	0.393
Compound_171	CCOC(=O)C(=C)C#N	0.977	0.223	0.498	0.649	0.613	0.067	0.995	0.981	0.564	0.92	0.973
Compound_172	CO[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CCC2C1=CC(=O)OC1)C)C	0.955	1.0	0.002	0.754	0.986	0.947	0.954	0.995	0.955	0.463	0.905
Compound_173	OCC[C@@H](CCC=C(C)C)C	0.875	0.145	0.187	0.535	0.093	0.027	0.28	0.369	0.138	0.247	0.846
Compound_174	CCCCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.072	0.022	0.997	0.133	0.586	0.999	0.833
Compound_175	O=N(=O)c1ccc(c(c1)N(=O)=O)Cl	0.991	0.37	0.931	0.66	0.277	0.18	0.999	0.986	0.95	0.999	0.918
Compound_176	CCC1=CC2CN(C1)Cc1c3ccccc3[nH]c1[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C	0.822	0.819	0.579	0.332	0.722	0.652	0.976	0.882	0.792	0.894	0.973
Compound_177	O=C(C1=C(C)OCCS1(=O)=O)Nc1ccccc1	0.42	0.807	0.765	0.674	0.294	0.762	0.683	0.968	0.451	0.96	0.178
Compound_178	Clc1ccc(cc1)Oc1cccc(c1)Cl	0.946	0.783	0.861	0.697	0.766	0.733	0.703	0.873	0.357	0.997	0.982
Compound_179	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(cc1)OC	0.794	0.75	0.599	0.692	0.602	0.827	0.724	0.273	0.918	0.208	0.733
Compound_180	CCCCCCCCCCCCS	0.921	0.06	0.113	0.556	0.212	0.261	0.998	0.494	0.997	0.997	0.664
Compound_181	CCCn1c(Cl)c(CC)c(=O)n(c1=O)CC	0.306	0.447	0.276	0.589	0.07	0.072	0.037	0.675	0.585	0.574	0.77
Compound_182	CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC	0.95	0.079	0.176	0.615	0.158	0.374	1.0	0.913	0.879	1.0	0.849
Compound_183	Nc1ccc(cc1)Cc1ccc(cc1)N	0.772	0.728	0.927	0.517	0.468	0.949	0.999	0.849	0.862	0.988	0.966
Compound_184	CC(OC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C)C	0.576	0.753	0.993	0.815	0.858	0.74	0.997	0.986	0.479	0.97	0.362
Compound_185	CCC(=O)OCCc1ccccc1	0.424	0.079	0.428	0.709	0.066	0.04	0.998	0.925	0.413	0.991	0.746
Compound_186	CO[C@@H]1CC[C@@](CC1)(NC(=O)Cc1cc(C)ccc1C)C(=O)OC	0.176	0.576	0.129	0.264	0.113	0.179	0.725	0.325	0.373	0.104	0.122
Compound_187	BrCc1ccc(cc1)I	0.826	0.183	0.766	0.673	0.272	0.36	0.999	0.956	0.593	0.996	0.41
Compound_188	OCNC(=O)CCl	0.145	0.113	0.047	0.397	0.347	0.036	0.034	0.899	0.504	0.101	0.623
Compound_189	CCCCCC(COC(=O)C=C)CCC	1.0	0.013	0.178	0.763	0.778	0.296	0.996	0.984	0.844	1.0	0.93
Compound_190	O=N(=O)c1ccc(cc1)S(=O)(=O)O	0.869	0.253	0.969	0.45	0.473	0.476	0.845	0.962	0.264	0.25	0.385
Compound_191	O=Cc1ccncc1	0.347	0.192	0.246	0.528	0.012	0.148	0.015	0.03	0.714	0.679	0.507
Compound_192	CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl	0.952	0.874	0.5	0.73	0.92	0.225	1.0	0.992	0.562	0.87	0.715
Compound_193	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=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	0.646	0.87	0.01	0.22	0.409	0.499	0.101	0.687	0.317	0.353	0.525
Compound_194	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	0.257	0.153	0.019	0.312	0.073	0.472	0.045	0.259	0.302	0.212	0.069
Compound_195	Nc1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.808	0.226	0.916	0.513	0.062	0.065	0.952	0.963	0.745	0.987	0.705
Compound_196	O=N(=O)c1ccc(c(c1)O)N	0.911	0.077	0.965	0.506	0.221	0.221	0.993	0.994	0.648	0.495	0.944
Compound_197	OCc1ccc(cc1Cl)Cl	0.704	0.079	0.714	0.68	0.553	0.253	0.913	0.668	0.282	0.933	0.761
Compound_198	CCN(c1ccccc1)CC	0.749	0.621	0.827	0.528	0.113	0.171	0.787	0.825	0.435	0.957	0.299
Compound_199	CCOC(=O)OOC(=O)OCC	0.781	0.039	0.59	0.559	0.071	0.077	0.9	0.144	0.459	0.957	0.4
Compound_200	CN(CCC=C1c2ccccc2C=Cc2c1cccc2)C	0.462	0.517	0.003	0.162	0.131	0.221	0.007	0.02	0.502	0.024	0.087
Compound_201	CC(c1cccc(c1N=C=O)C(C)C)C	0.479	0.427	0.849	0.695	0.158	0.148	0.585	0.15	0.659	0.667	0.545
Compound_202	CCC(c1ccccc1)(N(C)C)CO	0.028	0.354	0.068	0.184	0.002	0.123	0.004	0.385	0.126	0.016	0.067
Compound_203	CCCCCCCCCCCCNCCNCCNCC(=O)O	0.037	0.054	0.019	0.147	0.119	0.014	0.024	0.012	0.178	0.024	0.051
Compound_204	CC(C(=O)Cl)C	0.912	0.127	0.336	0.662	0.035	0.051	0.998	0.998	0.14	0.994	0.943
Compound_205	CCCC[n+]1ccccc1	0.628	0.353	0.433	0.675	0.029	0.33	0.08	0.982	0.938	0.083	0.15
Compound_206	BrC1CCC(Br)C(Br)CCC(C(CCC1O)Br)Br	0.891	0.149	0.054	0.603	0.287	0.461	0.932	0.517	0.108	0.989	0.5
Compound_207	C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=N[C@H](C(=O)O)Cc1ccccc1)O	0.613	0.531	0.074	0.39	0.805	0.765	0.919	0.007	0.429	0.682	0.107
Compound_208	C=CCC(C)C	0.894	0.048	0.769	0.643	0.138	0.001	0.979	0.959	0.26	0.997	0.795
Compound_209	CCCCCC(c1ccc(cc1)O)CC	0.933	0.154	0.153	0.536	0.648	0.725	0.813	0.98	0.531	0.972	0.749
Compound_210	O=C(C(=O)O)Cc1ccccc1	0.353	0.092	0.246	0.28	0.025	0.05	0.99	0.024	0.155	0.004	0.054
Compound_211	CCOc1nc(O)cc(=O)[nH]1	0.149	0.363	0.173	0.415	0.307	0.082	0.349	0.02	0.298	0.002	0.706
Compound_212	C=Cn1cc[n+](c1)C	0.179	0.296	0.459	0.58	0.482	0.096	0.01	0.918	0.83	0.41	0.631
Compound_213	COC(=O)C(C(OC(C(OC(C(F)(F)F)(C(=O)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F	0.853	0.069	0.437	0.703	0.304	0.088	0.969	0.925	0.328	0.185	0.869
Compound_214	C=CC(=O)OC(C(=O)c1ccccc1)c1ccccc1	0.548	0.584	0.896	0.68	0.086	0.74	0.987	0.995	0.421	0.85	0.802
Compound_215	Nc1c(Cl)cc(cc1Cl)C(F)(F)F	0.946	0.385	0.951	0.656	0.5	0.296	0.996	0.892	0.821	0.991	0.549
Compound_216	CCC1(CC)C(=O)NC(=O)NC1=O	0.232	0.259	0.108	0.234	0.057	0.059	0.003	0.035	0.217	0.02	0.104
Compound_217	CCCCCc1nc2CCCCc2c2c1CCCC2	0.433	0.41	0.396	0.542	0.425	0.751	0.557	0.87	0.432	0.705	0.685
Compound_218	Clc1cccc(c1)S(=O)C	0.88	0.324	0.81	0.638	0.589	0.603	0.98	0.459	0.4	1.0	0.4
Compound_219	CCOc1c2C(OC(=O)c2c(c(c1OCC)OCC)N)C1N(C)CCc2c1c(OC)c1c(c2)OCO1	0.663	0.768	0.989	0.184	0.511	0.615	0.869	0.033	0.383	0.033	0.915
Compound_220	CCCCOCc1ccc(c(c1)OC)O	0.536	0.278	0.278	0.695	0.714	0.042	0.695	0.147	0.541	0.903	0.833
Compound_221	CN(CCN(c1ccccn1)Cc1ccccc1)C	0.028	0.609	0.006	0.066	0.044	0.518	0.004	0.0	0.511	0.003	0.039
Compound_222	Nc1nc(nc(n1)C(F)C)NC1C(C)Cc2c1cc(C)cc2	0.37	0.631	0.315	0.478	0.295	0.479	0.045	0.281	0.821	0.314	0.507
Compound_223	COc1cc(N(=O)=O)c(cc1Cl)OC	0.927	0.275	0.824	0.682	0.682	0.613	0.998	0.938	0.582	0.993	0.946
Compound_224	Cc1c(CNCS(=O)(=O)O)c(=O)n(n1C)c1ccccc1	0.278	0.405	0.003	0.223	0.205	0.499	0.011	0.037	0.398	0.024	0.431
Compound_225	CCCCCCCCNC(C(c1ccc(cc1)SC(C)C)O)C	0.021	0.286	0.009	0.109	0.251	0.215	0.005	0.031	0.901	0.886	0.078
Compound_226	CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N	0.026	0.423	0.109	0.187	0.052	0.636	0.025	0.021	0.688	0.508	0.491
Compound_227	CC(c1ccccc1C(C)C)C	0.742	0.082	0.685	0.567	0.078	0.017	0.823	0.273	0.65	0.996	0.329
Compound_228	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)N)N(C)C)O)O)C	0.416	0.716	0.005	0.186	0.742	0.706	0.772	0.085	0.345	0.019	0.167
Compound_229	CCCNc1ccc(cc1)C(=O)OCC(CN(C)C)O	0.024	0.35	0.372	0.206	0.039	0.107	0.004	0.02	0.346	0.001	0.132
Compound_230	O=C1OCCO1	0.687	0.149	0.403	0.535	0.084	0.113	0.919	0.762	0.569	0.548	0.391
Compound_231	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C	0.32	0.338	0.083	0.238	0.124	0.623	0.005	0.024	0.388	0.208	0.445
Compound_232	O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O	0.81	0.214	0.2	0.482	0.063	0.189	0.07	0.935	0.678	0.415	0.427
Compound_233	O=CC=Cc1ccccc1	0.95	0.234	0.807	0.726	0.069	0.544	0.999	0.89	0.973	0.998	0.734
Compound_234	CCCCCCCCCCCC(=O)OCCC(C)C	0.903	0.012	0.673	0.719	0.083	0.055	0.999	0.42	0.101	0.996	0.89
Compound_235	CCN1CCCC1=O	0.186	0.403	0.294	0.486	0.007	0.023	0.042	0.059	0.296	0.933	0.506
Compound_236	CCN(c1ccc(cc1)N)CC	0.523	0.433	0.93	0.534	0.075	0.514	0.018	0.987	0.857	0.96	0.33
Compound_237	CCCOc1ccc(c2c1sc1ccccc1c2=O)Cl	0.765	0.675	0.933	0.605	0.77	0.692	0.831	0.89	0.607	0.972	0.875
Compound_238	CN(CCC1=C(C(c2ccccn2)C)c2c(C1)cccc2)C	0.225	0.75	0.005	0.108	0.155	0.516	0.002	0.027	0.504	0.003	0.087
Compound_239	FC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F	0.705	0.114	0.159	0.641	0.247	0.207	0.938	0.925	0.32	0.889	0.205
Compound_240	Oc1ccc2c(c1)cccc2	0.953	0.831	0.958	0.617	0.812	0.609	0.999	0.893	0.899	0.991	0.949
Compound_241	O=C(c1ccccc1)OOC(C)(C)C	0.845	0.138	0.473	0.58	0.037	0.124	0.744	0.084	0.825	0.745	0.39
Compound_242	OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO	0.505	0.196	0.017	0.386	0.037	0.098	0.006	0.086	0.14	0.013	0.5
Compound_243	COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)OC	0.801	0.648	0.805	0.75	0.605	0.66	0.971	0.061	0.511	0.955	0.65
Compound_244	O=Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.095	0.25	0.287	0.192	0.232	0.378	0.02	0.03	0.079	0.117	0.161
Compound_245	OC(=O)C1CCN1C12CC3CC(C2)CC(C1)C3	0.366	0.483	0.011	0.142	0.402	0.284	0.011	0.184	0.283	0.006	0.355
Compound_246	Cc1cc(ccc1Oc1ccc(cc1)S(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C	0.379	0.516	0.044	0.604	0.621	0.694	0.979	0.411	0.472	0.024	0.468
Compound_247	COC1CCC=CO1	0.648	0.275	0.243	0.591	0.127	0.088	0.999	0.786	0.706	0.592	0.255
Compound_248	Brc1c(O)c(cc(c1C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)Br)O)C(C)C	0.341	0.562	0.359	0.671	0.695	0.683	0.062	0.205	0.583	0.997	0.41
Compound_249	C1CN=C(N1)Cc1cccc2c1cccc2	0.025	0.196	0.17	0.128	0.005	0.098	0.006	0.013	0.474	0.021	0.066
Compound_250	CNC(Cc1cccs1)C	0.108	0.324	0.285	0.284	0.094	0.491	0.034	0.175	0.524	0.517	0.117
Compound_251	CCCN(c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O)CCC	0.82	0.265	0.069	0.569	0.707	0.074	0.645	0.941	0.741	0.82	0.814
Compound_252	ClC(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)Cl	0.856	0.13	0.352	0.665	0.608	0.555	0.846	0.995	0.127	0.998	0.642
Compound_253	OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1	0.46	0.57	0.113	0.315	0.246	0.289	0.106	0.053	0.409	0.069	0.231
Compound_254	Oc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl	0.979	0.715	0.978	0.785	0.942	0.785	0.984	0.961	0.671	0.991	0.987
Compound_255	CCc1c([nH]n(c1=O)C1CCN(CC1)C)c1ccccc1	0.425	0.503	0.034	0.296	0.048	0.584	0.002	0.045	0.467	0.004	0.128
Compound_256	c1ccc2c(c1)sc1c2cccc1	0.951	0.745	0.976	0.623	0.509	0.381	0.996	0.33	0.981	0.999	0.087
Compound_257	Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl	0.99	0.389	0.985	0.778	0.779	0.635	0.991	0.924	0.957	0.995	0.816
Compound_258	OC(=O)c1ccc(cc1Cl)S(=O)(=O)C	0.496	0.418	0.266	0.384	0.707	0.611	0.303	0.101	0.396	0.968	0.181
Compound_259	Oc1ccc(cc1)c1cc(Cl)c(c(c1Cl)Cl)Cl	0.98	0.715	0.974	0.785	0.955	0.876	0.981	0.982	0.958	0.991	0.987
Compound_260	Clc1cc(Cl)c(c(c1Cl)N(=O)=O)Cl	0.975	0.122	0.923	0.661	0.093	0.483	0.999	0.998	0.822	0.999	0.936
Compound_261	Cc1ncoc1C#N	0.472	0.328	0.541	0.525	0.34	0.532	0.077	0.175	0.951	0.726	0.899
Compound_262	C#CC1(C)CCCC(O1)(C)C	0.919	0.17	0.052	0.501	0.07	0.302	0.791	0.961	0.54	0.888	0.358
Compound_263	O=C(Nc1ccccc1)ON=C(C)C	0.749	0.504	0.954	0.615	0.345	0.566	0.807	0.317	0.654	0.796	0.593
Compound_264	O=C1C(c2ccccc2)C(=O)c2c1cccc2	0.442	0.812	0.782	0.43	0.412	0.954	0.113	0.14	0.287	0.062	0.987
Compound_265	CCCCCCCC(=O)Cl	0.99	0.042	0.286	0.72	0.103	0.086	1.0	0.999	0.592	1.0	0.979
Compound_266	CCCCOC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl	0.698	0.099	0.587	0.468	0.788	0.645	0.963	0.63	0.468	0.679	0.5
Compound_267	OCC1OC(CC1O)n1cnc2c1[nH]cnc2=O	0.345	0.556	0.018	0.329	0.094	0.169	0.001	0.076	0.043	0.145	0.516
Compound_268	OC1CCC2OC(C(C2)C)C(=CCCC2=NCCCC32C(C=C1C)C(=C(CC3)C1C=C(C(=O)O1)C)C)C	0.854	0.88	0.247	0.556	0.851	0.929	0.605	0.956	0.718	0.783	0.798
Compound_269	COP(=O)(OC(=CC(=O)OC(c1ccccc1)C)C)OC	0.679	0.452	0.968	0.678	0.203	0.054	0.996	0.96	0.573	0.98	0.45
Compound_270	NCc1cccc(c1)N	0.745	0.281	0.881	0.547	0.022	0.07	0.047	0.808	0.667	0.141	0.576
Compound_271	O=C1CCCO1	0.747	0.183	0.236	0.676	0.058	0.067	0.997	0.825	0.591	0.713	0.701
Compound_272	COc1cc(OC)nc(n1)NC(=O)Oc1ccccc1	0.653	0.713	0.904	0.479	0.455	0.59	0.3	0.882	0.56	0.034	0.547
Compound_273	COC(=O)c1sccc1S(=O)(=O)N=C=O	0.421	0.378	0.706	0.559	0.111	0.67	0.928	0.601	0.573	0.248	0.242
Compound_274	CCC(c1cc(N=Nc2ccc(cc2)N(=O)=O)cc(c1O)C(CC)C)C	0.871	0.704	0.71	0.682	0.841	0.967	0.727	0.924	0.619	0.991	0.96
Compound_275	OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1	0.263	0.639	0.329	0.369	0.148	0.243	0.948	0.018	0.445	0.011	0.891
Compound_276	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC1CCCC1	0.952	0.993	0.012	0.436	0.96	0.894	0.142	0.601	0.058	0.992	0.895
Compound_277	CC1CC(C)(C)CC(C1)(c1ccc(cc1)O)c1ccc(cc1)O	0.977	0.687	0.401	0.494	0.988	0.997	0.971	0.619	0.564	0.932	0.881
Compound_278	OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.512	0.467	0.087	0.424	0.737	0.648	0.401	0.7	0.401	0.988	0.334
Compound_279	CCOP(=O)(OP(=O)(OCC)OCC)OCC	0.885	0.12	0.892	0.529	0.071	0.201	0.925	0.226	0.396	0.959	0.584
Compound_280	OP(=O)(Oc1ccccc1)O	0.815	0.261	0.426	0.371	0.138	0.008	0.953	0.003	0.919	0.285	0.374
Compound_281	Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)CC=Cc1ccccc1	0.095	0.567	0.113	0.171	0.417	0.639	0.637	0.187	0.957	0.036	0.041
Compound_282	ClCC(=CCl)Cl	0.911	0.246	0.457	0.619	0.523	0.097	0.998	0.974	0.991	0.998	0.962
Compound_283	Clc1ccc(c(c1)N(=O)=O)N	0.978	0.197	0.929	0.677	0.564	0.088	0.98	0.987	0.733	0.999	0.814
Compound_284	COC(=O)C	0.797	0.034	0.313	0.528	0.036	0.01	0.954	0.916	0.955	0.74	0.729
Compound_285	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.077	0.522	0.828	0.135	0.555	0.234	0.013	0.008	0.293	0.003	0.218
Compound_286	NC(=O)O	0.364	0.096	0.254	0.29	0.629	0.065	0.032	0.684	0.434	0.004	0.239
Compound_287	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.959	0.065	0.855	0.644	0.268	0.06	0.983	0.182	0.292	1.0	0.9
Compound_288	Clc1ccc(cc1)C1(O)c2ccccc2C2=NCCN12	0.273	0.649	0.86	0.707	0.153	0.569	0.006	0.072	0.342	0.356	0.254
Compound_289	CCC(CCCC(C)C)(O)C	0.902	0.095	0.318	0.513	0.108	0.03	0.849	0.35	0.114	0.977	0.722
Compound_290	O=C(NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C)CSc1ccncc1	0.171	0.228	0.189	0.187	0.492	0.33	0.001	0.413	0.131	0.891	0.198
Compound_291	O=C1OCCN1N=Cc1ccc(o1)N(=O)=O	0.063	0.419	0.636	0.539	0.526	0.545	0.042	0.98	0.385	0.526	0.194
Compound_292	CCCCN(CCC(c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC	0.053	0.382	0.199	0.092	0.911	0.648	0.351	0.177	0.546	0.728	0.647
Compound_293	CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl	0.949	0.468	0.496	0.565	0.801	0.953	0.948	0.966	0.722	0.996	0.862
Compound_294	CC(Cl)C	0.908	0.136	0.523	0.623	0.178	0.033	0.998	0.99	0.787	0.995	0.792
Compound_295	S=c1ccccn1O	0.408	0.359	0.236	0.382	0.359	0.601	0.575	0.01	0.744	0.452	0.815
Compound_296	CCCc1ccc(cc1)Br	0.886	0.12	0.523	0.643	0.162	0.569	0.996	0.296	0.593	0.997	0.218
Compound_297	COc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1OC)C(=O)C	0.518	0.79	0.97	0.696	0.67	0.535	0.163	0.819	0.387	0.961	0.807
Compound_298	COc1nccnc1NS(=O)(=O)c1ccc(cc1)N	0.084	0.271	0.096	0.069	0.106	0.277	0.0	0.005	0.059	0.003	0.089
Compound_299	ClCCN(C(=O)NC1CCCCC1)N=O	0.106	0.276	0.124	0.514	0.297	0.857	0.001	0.958	0.556	0.893	0.422
Compound_300	FC(C(Cl)(Cl)F)(Cl)Cl	0.94	0.068	0.433	0.615	0.635	0.467	0.883	0.883	0.631	0.999	0.931
Compound_301	CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1	0.053	0.887	0.051	0.615	0.241	0.399	0.07	0.02	0.198	0.239	0.918
Compound_302	CCC1=NC(CC1(c1ccccc1)c1ccccc1)C	0.341	0.57	0.785	0.607	0.203	0.589	0.374	0.717	0.599	0.095	0.764
Compound_303	BrCC=CCBr	0.896	0.099	0.63	0.676	0.256	0.038	0.998	0.993	0.87	1.0	0.954
Compound_304	CCC(=O)C1C(=O)CC(CC1=O)C(=O)O	0.738	0.24	0.042	0.159	0.01	0.037	0.839	0.102	0.288	0.254	0.014
Compound_305	c1ccc(cc1)c1ccc(cc1)c1ccccc1	0.988	0.631	0.952	0.832	0.735	0.865	1.0	0.826	0.95	0.99	0.832
Compound_306	Cc1ccc(cc1)N1N=C(C(C1=O)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC1C(=NN(C1=O)c1ccc(cc1)C)C)C	0.636	0.642	0.994	0.74	0.719	0.706	0.988	0.729	0.414	0.971	0.455
Compound_307	CC=C(C(C(C)(C)C)C)C	0.901	0.098	0.547	0.581	0.216	0.006	0.774	0.97	0.928	0.999	0.938
Compound_308	CN(c1ccc(cc1)N=Nc1ccccc1)C	1.001	0.784	0.983	0.598	0.362	0.94	0.987	0.939	0.95	0.973	0.797
Compound_309	OC(=NCc1ccccc1)CCNNC(=O)c1ccncc1	0.1	0.504	0.226	0.282	0.083	0.729	0.002	0.025	0.413	0.007	0.261
Compound_310	c1ccc(cc1)c1nc(nnc1c1ccccc1)c1ccc(cc1)c1nnc(c(n1)c1ccccc1)c1ccccc1	0.637	0.66	0.991	0.845	0.839	0.827	0.899	0.947	0.981	0.081	0.511
Compound_311	CCCOCCO	0.642	0.128	0.129	0.523	0.075	0.15	0.941	0.395	0.206	0.922	0.613
Compound_312	NNc1nnc(c2c1cccc2)NN	0.096	0.904	0.984	0.612	0.13	0.859	0.155	0.5	0.908	0.354	0.245
Compound_313	OCCN(CC(=O)O)CCO	0.028	0.041	0.033	0.019	0.059	0.006	0.004	0.798	0.606	0.118	0.186
Compound_314	CCCCC[C@@H]1CCC(CC1)c1ccc(cc1)C(=O)C	0.92	0.319	0.184	0.489	0.136	0.645	0.401	0.429	0.543	0.996	0.759
Compound_315	OC(=O)c1cc(ccc1Cl)N(=O)=O	0.846	0.232	0.753	0.503	0.559	0.347	0.92	0.961	0.464	0.988	0.83
Compound_316	Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.82	0.677	0.953	0.715	0.5	0.964	0.995	0.926	0.819	0.817	0.994
Compound_317	CNCC(=O)c1ccc(c(c1)O)O	0.249	0.175	0.056	0.237	0.219	0.138	0.001	0.376	0.156	0.001	0.026
Compound_318	Nc1ccc(cc1)C(=C1C=CC(=N)C(=C1)C)c1ccc(cc1)N	0.87	0.73	0.928	0.675	0.823	0.977	0.998	0.992	0.969	0.98	0.959
Compound_319	CCOCCN=C(c1ccccc1)C(C)C	0.294	0.408	0.89	0.516	0.078	0.24	0.309	0.029	0.309	0.083	0.134
Compound_320	OC(=O)c1cccnc1	0.053	0.191	0.255	0.335	0.018	0.03	0.036	0.065	0.058	0.011	0.116
Compound_321	OC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.057	0.427	0.012	0.168	0.12	0.211	0.002	0.045	0.111	0.004	0.077
Compound_322	OC(=O)CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C	0.958	1.0	0.018	0.371	0.967	0.929	0.048	0.565	0.079	0.951	0.05
Compound_323	CCCCC1(CC)C(=O)NC(=O)NC1=O	0.285	0.413	0.119	0.347	0.055	0.097	0.001	0.137	0.243	0.129	0.172
Compound_324	OCC(CNC(=O)c1c(I)c(C(=O)N(CC(CO)O)C)c(c(c1I)N)I)O	0.034	0.52	0.003	0.276	0.061	0.219	0.002	0.013	0.359	0.007	0.295
Compound_325	CSc1ccc(c(c1C)Cl)C(=O)C	0.791	0.323	0.804	0.683	0.708	0.646	0.963	0.364	0.599	0.992	0.658
Compound_326	COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C	0.993	0.068	0.197	0.4	0.761	0.611	0.974	0.977	0.955	0.998	0.865
Compound_327	CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)C	0.302	0.71	0.937	0.764	0.712	0.821	0.745	0.993	0.409	0.64	0.399
Compound_328	Oc1ccc2c(c1)N(C(=O)N)c1ccccc1C=C2	0.655	0.509	0.147	0.385	0.924	0.569	0.966	0.023	0.67	0.212	0.27
Compound_329	O=C1CCCCCCCCCCCN1	0.291	0.191	0.044	0.251	0.009	0.071	0.008	0.111	0.404	0.067	0.443
Compound_330	Clc1ccc(cc1)CSC(=Nc1ccc(cc1Cl)Cl)Cn1cncn1	0.446	0.693	0.856	0.851	0.506	0.802	0.748	0.564	0.517	0.63	0.221
Compound_331	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCC(=O)N)CCO)nc(n1)Nc1ccccc1)CCC(=O)N	0.867	0.486	0.004	0.249	0.783	0.682	0.872	0.024	0.417	0.062	0.797
Compound_332	OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)ccc(c2)F)O	0.084	0.475	0.624	0.29	0.406	0.132	0.771	0.036	0.386	0.821	0.194
Compound_333	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N	0.138	0.389	0.426	0.236	0.256	0.597	0.125	0.301	0.053	0.002	0.132
Compound_334	Clc1ccc2c(c1)[nH]c(=S)o2	0.299	0.42	0.281	0.496	0.147	0.319	0.088	0.08	0.956	0.999	0.696
Compound_335	ClC=CCN12(Cl)CN3CN(C2)CN(C1)C3	0.238	0.434	0.281	0.496	0.736	0.247	0.044	0.08	0.83	0.927	0.5
Compound_336	OCC(OCn1cnc2c1[nH]c(N)nc2=O)CO	0.053	0.52	0.138	0.303	0.125	0.133	0.001	0.065	0.058	0.005	0.368
Compound_337	ClCCCC(C(=O)OCC(C)C)(C)C	0.8	0.045	0.094	0.737	0.386	0.115	0.992	0.992	0.266	0.974	0.867
Compound_338	O=C1NC(=O)CN1Cc1ccccc1	0.063	0.241	0.059	0.286	0.023	0.09	0.008	0.069	0.408	0.016	0.112
Compound_339	Cc1cc(N)c(cc1C)C	0.554	0.222	0.984	0.554	0.101	0.11	0.994	0.749	1.001	0.956	0.41
Compound_340	CC(=O)OC1CC2CC1C1C2C=CC1	0.968	0.47	0.048	0.533	0.874	0.139	0.303	0.828	0.639	1.0	0.539
Compound_341	COc1cc(cc(c1OC)OC)C(c1cnc(nc1N)N)O	0.061	0.532	0.119	0.45	0.191	0.164	0.015	0.058	0.902	0.025	0.835
Compound_342	N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.952	0.527	0.768	0.673	0.799	0.692	0.994	0.991	0.562	0.922	0.922
Compound_343	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C	0.403	0.717	0.003	0.57	0.588	0.574	0.031	0.121	0.058	0.383	0.5
Compound_344	CCCC1CCC(CC1)C1CCC(=O)CC1	0.979	0.347	0.154	0.492	0.124	0.064	0.417	0.086	0.548	0.998	0.699
Compound_345	O=C(Cc1ccccc1)OCCc1ccccc1	0.337	0.643	0.516	0.636	0.316	0.54	0.999	0.365	0.669	0.976	0.863
Compound_346	O=CC=O	0.832	0.173	0.407	0.465	0.049	0.71	0.895	0.964	0.713	0.908	0.92
Compound_347	N#CC(=C(c1ccccc1)c1ccccc1)C(=O)OCC(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N	0.942	0.696	0.354	0.66	0.995	0.941	0.997	0.953	0.606	0.592	0.985
Compound_348	BrCC(=O)c1cc(O)cc(c1)O	0.946	0.252	0.781	0.709	0.862	0.753	0.968	0.996	0.797	0.102	0.782
Compound_349	CC(CCNCCC(C)C)C	0.043	0.146	0.207	0.29	0.015	0.007	0.0	0.038	0.125	0.238	0.151
Compound_350	CCOP(=S)(SC1OCCOC1SP(=S)(OCC)OCC)OCC	0.77	0.448	0.811	0.516	0.477	0.487	0.91	0.403	0.569	0.918	0.574
Compound_351	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O	0.77	0.866	0.946	0.84	0.91	0.573	0.942	0.977	0.713	0.01	0.893
Compound_352	OC(COc1ccc(cc1)C(=O)O)CNC(C)C	0.004	0.368	0.002	0.236	0.186	0.06	0.005	0.001	0.256	0.017	0.001
Compound_353	C1CCC2C(C1)CCCC2	0.993	0.278	0.179	0.492	0.334	0.118	0.885	0.635	0.75	1.0	0.645
Compound_354	FC(C(=O)O)F	0.566	0.031	0.047	0.438	0.195	0.028	0.38	0.998	0.49	0.271	0.845
Compound_355	Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl	0.989	0.389	0.99	0.788	0.806	0.76	0.991	0.766	0.807	0.995	0.816
Compound_356	O[C@H](COc1cccc2c1CCCC2=O)CNC(C)(C)C	0.061	0.602	0.017	0.056	0.061	0.136	0.042	0.007	0.334	0.029	0.113
Compound_357	CCC1C2CCc3c(C2CCC1(C)C(=O)O)ccc(c3)O	0.932	0.678	0.023	0.254	0.979	0.977	0.265	0.091	0.026	0.997	0.662
Compound_358	CC(=O)OC1(CCC2C1(C)CC1OC31C2CC(C1=CC(=O)C=CC31C)F)C(=O)COC(=O)C	0.957	1.0	0.18	0.973	0.931	0.865	0.09	0.792	0.158	0.884	0.192
Compound_359	CCOP(=S)(SCCS(=O)(=O)CC)OCC	0.748	0.057	0.764	0.538	0.198	0.116	0.839	0.545	0.329	0.998	0.307
Compound_360	O=CC(=O)O	0.429	0.031	0.049	0.207	0.043	0.6	0.691	0.677	0.383	0.056	0.701
Compound_361	CCCCCCC(OC(=O)CC#N)C	0.952	0.065	0.065	0.602	0.328	0.063	0.989	0.841	0.539	0.923	0.873
Compound_362	Nc1cc(Cl)cc(c1)Cl	0.864	0.164	0.946	0.599	0.403	0.195	0.995	0.955	0.891	0.981	0.219
Compound_363	O=Cc1ccc(cc1)Cl	0.928	0.138	0.342	0.607	0.121	0.385	0.999	0.402	0.735	0.997	0.523
Compound_364	COC(=O)Nc1cccc(c1)O	0.783	0.422	0.962	0.719	0.646	0.179	0.73	0.711	0.435	0.02	0.295
Compound_365	Cc1ccccc1O	0.76	0.12	0.828	0.657	0.083	0.059	0.264	0.965	0.628	0.979	0.319
Compound_366	O=c1oc(nc2c1cccc2)c1ccc(cc1)c1nc2ccccc2c(=O)o1	0.458	0.768	0.994	0.905	0.538	0.692	0.97	0.802	0.873	0.338	0.757
Compound_367	O[C@H]1CCC(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](C(C)C)C)C)C)C1	0.969	0.91	0.383	0.777	0.835	0.941	0.223	0.992	0.339	0.998	0.939
Compound_368	CCOS(=O)(=O)O	0.681	0.094	0.054	0.22	0.085	0.155	0.692	0.251	0.052	0.62	0.244
Compound_369	ClC1C(Cl)C2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.991	0.769	0.882	0.667	0.905	0.453	0.986	0.802	0.24	0.999	0.601
Compound_370	CCCCCC	0.949	0.052	0.309	0.578	0.042	0.017	0.995	0.989	0.93	0.999	0.812
Compound_371	C=CCCCC=C(C)C	0.912	0.095	0.579	0.623	0.206	0.009	0.943	0.986	0.372	0.988	0.954
Compound_372	OCCO	0.616	0.077	0.115	0.458	0.061	0.096	0.565	0.68	0.258	0.124	0.646
Compound_373	O=P(Oc1ccccc1C(C)(C)C)(Oc1ccccc1C(C)(C)C)Oc1ccccc1	0.786	0.524	0.914	0.63	0.88	0.246	0.947	0.946	0.758	0.991	0.73
Compound_374	O=C1NN(CC1(C)C)c1ccc(cc1)C(=O)O	0.3	0.431	0.577	0.289	0.135	0.521	0.017	0.422	0.4	0.001	0.138
Compound_375	CCCCC(=O)O	0.344	0.022	0.173	0.119	0.042	0.002	0.945	0.073	0.315	0.043	0.068
Compound_376	OCCc1ccc(cc1)OCC(CNC(C)C)O	0.002	0.273	0.147	0.154	0.074	0.079	0.005	0.01	0.099	0.005	0.002
Compound_377	Clc1ccc(c(c1)O)N(=O)=O	0.952	0.152	0.67	0.646	0.806	0.533	0.987	0.987	0.654	0.986	0.96
Compound_378	CC(=O)C(=O)C	0.897	0.129	0.435	0.504	0.021	0.006	0.992	0.475	0.376	0.841	0.914
Compound_379	FCF	0.908	0.087	0.518	0.607	0.684	0.079	0.706	0.983	0.922	0.999	0.859
Compound_380	COC(=O)Oc1cc(N)c(cc1C(C)(C)C)C(C)(C)C	0.58	0.38	0.922	0.574	0.785	0.852	0.512	0.756	0.832	0.025	0.293
Compound_381	Oc1ccc2c(c1)CCC2	0.81	0.452	0.604	0.61	0.752	0.506	0.936	0.791	0.693	0.956	0.687
Compound_382	FC(c1ccc(cc1)C1OCC(=O)NC1)(F)F	0.079	0.328	0.461	0.279	0.015	0.159	0.101	0.963	0.287	0.02	0.126
Compound_383	COc1cc2c(cc1OC)N1C3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3C(CC1=O)OCC=C4C2	0.789	0.793	0.229	0.182	0.581	0.631	0.366	0.855	0.058	0.022	0.087
Compound_384	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)C	0.892	0.285	0.933	0.359	0.5	0.582	0.969	0.879	0.448	0.406	0.32
Compound_385	CCOC(=O)CP(=O)(OCC)OCC	0.81	0.074	0.407	0.649	0.519	0.428	0.91	0.789	0.336	0.972	0.556
Compound_386	OCCCl	0.798	0.11	0.115	0.585	0.037	0.025	0.921	0.885	0.722	0.653	0.901
Compound_387	CCCCNCCO	0.004	0.113	0.011	0.269	0.007	0.003	0.0	0.06	0.264	0.798	0.091
Compound_388	FC(OC(C(Cl)(F)F)(Cl)F)(F)F	0.919	0.082	0.947	0.664	0.309	0.059	0.942	0.974	0.591	0.998	0.988
Compound_389	OC(=O)C1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)O	0.403	0.611	0.108	0.545	0.303	0.246	0.831	0.537	0.1	0.304	0.81
Compound_390	Oc1c(C)n(n(c1=O)c1ccccc1)C	0.121	0.339	0.029	0.289	0.1	0.414	0.048	0.027	0.566	0.018	0.089
Compound_391	Brc1cc(Cl)c2c(c1)C(=O)C(=C1Nc3c(C1=O)cc(cc3Br)Br)N2	0.458	0.643	0.915	0.602	0.652	0.652	0.998	0.818	0.464	0.751	0.971
Compound_392	CC(=C)CC1CCCCCCCCCCC1=O	0.973	0.226	0.333	0.536	0.131	0.006	0.981	0.874	0.372	1.0	0.533
Compound_393	COCCOc1cc(ccc1OCCOC)C(=O)OCC	0.126	0.237	0.996	0.678	0.493	0.121	0.709	0.201	0.24	0.712	0.465
Compound_394	CCn1c(=CC(=c2sc(=C3SC(=S)N(C3=O)CC(=O)O)n(c2=O)CC(=O)O)C)sc2c1cccc2	0.719	0.394	0.107	0.479	0.622	0.659	0.964	0.39	0.573	0.294	0.593
Compound_395	C=CC(O)(C)C	0.77	0.051	0.253	0.574	0.238	0.02	0.659	0.967	0.647	0.863	0.836
Compound_396	OC(=O)C(Cl)(Cl)C	0.764	0.021	0.046	0.441	0.115	0.112	0.994	0.956	0.443	0.527	0.909
Compound_397	CC(=C)c1cccc(c1)C(=C)C	0.936	0.546	0.726	0.559	0.043	0.068	0.977	0.908	0.912	0.996	0.725
Compound_398	CC(=C)C(=O)OCC[N+](C)(C)C	0.167	0.124	0.027	0.663	0.3	0.01	0.017	0.429	0.424	0.021	0.357
Compound_399	FC1(F)OCC1(F)F	0.907	0.239	0.91	0.63	0.343	0.232	0.986	0.929	0.433	0.998	0.797
Compound_400	CCCOC(OCCC)OCCC	0.699	0.069	0.31	0.534	0.071	0.06	0.997	0.395	0.621	0.992	0.467
Compound_401	CC(OC(=O)c1ccc(c(c1)NN=C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1Cl)NC(=O)C1=Cc2ccccc2C(=NNc2cc(ccc2C)C(=O)OC(C)C)C1=O)C)C	0.728	0.666	0.997	0.585	0.863	0.713	0.981	0.842	0.414	0.997	0.648
Compound_402	Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl	0.903	0.753	0.74	0.768	0.979	0.994	0.958	0.857	0.598	0.829	0.964
Compound_403	O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C	0.463	0.328	0.917	0.292	0.388	0.507	0.29	0.078	0.4	0.008	0.238
Compound_404	CC(c1cc(ccc1OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C	0.588	0.514	0.727	0.586	0.91	0.698	0.479	0.854	0.904	0.991	0.723
Compound_405	COC(=O)C1C2C=CC(N1C(c1ccccc1)C)C2	0.257	0.567	0.473	0.343	0.069	0.036	0.547	0.923	0.297	0.058	0.136
Compound_406	C[C@@H]1O[C@H](C)C[NH2+]C1	0.012	0.169	0.474	0.402	0.007	0.001	0.002	0.575	0.212	0.083	0.147
Compound_407	COc1ccc2c(c1)ccc(c2)CCC(=O)C	0.4	0.864	0.677	0.763	0.35	0.898	0.87	0.933	0.95	0.605	0.672
Compound_408	Oc1ccc(cc1)C(c1ccccc1S(=O)(=O)Oc1ccccc1)c1ccc(cc1)O	0.601	0.563	0.427	0.723	0.969	0.877	0.26	0.131	0.385	0.915	0.134
Compound_409	Fc1cc(F)c(c(c1F)C(=O)O)F	0.719	0.084	0.465	0.508	0.173	0.066	0.983	0.946	0.373	0.74	0.166
Compound_410	N#CC=C(CCC=C(C)C)C	0.871	0.117	0.517	0.513	0.334	0.017	0.946	0.931	0.914	0.888	0.93
Compound_411	Clc1ccc(cc1)C(=O)c1ccccc1Cl	0.835	0.465	0.709	0.67	0.735	0.872	0.925	0.754	0.57	0.999	0.993
Compound_412	CC(=O)Nc1ccccc1	0.758	0.323	0.779	0.571	0.065	0.098	0.944	0.487	0.796	0.914	0.39
Compound_413	CC(=C)C1CC=C(C(=O)C1)C	0.933	0.367	0.549	0.639	0.113	0.047	0.447	0.991	0.715	0.997	0.874
Compound_414	O=C(c1ccccn1)Nc1c(C)cccc1C	0.434	0.766	0.456	0.525	0.035	0.154	0.003	0.198	0.719	0.151	0.528
Compound_415	COCCN(c1ccc(c(c1)NC(=O)C)N=Nc1snc2c1cc(cc2)N(=O)=O)CCOC	0.647	0.73	0.947	0.617	0.541	0.739	0.87	0.204	0.661	0.951	0.453
Compound_416	Cc1ccc(cc1)C(=O)OCC1OC(CC1OC(=O)c1ccc(cc1)C)n1cc(C)c(=O)[nH]c1=O	0.581	0.561	0.461	0.351	0.131	0.468	0.551	0.018	0.426	0.647	0.912
Compound_417	C=CCOC1CC2CC1C1C2CC=C1	0.99	0.443	0.062	0.451	0.866	0.268	0.451	0.522	0.293	0.999	0.877
Compound_418	N#CC=Cc1cc(C)c(c(c1)C)Nc1ccnc(n1)Nc1ccc(cc1)C#N	0.834	0.693	0.778	0.651	0.69	0.589	0.88	0.636	0.827	0.047	0.664
Compound_419	COC(=O)C1=C(C#N)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.927	0.756	0.876	0.483	0.784	0.098	0.175	0.831	0.936	0.054	0.907
Compound_420	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.934	1.0	0.037	0.982	0.683	0.676	0.012	0.112	0.119	0.741	0.3
Compound_421	CCCCCCCCOC(=O)[C@H](Oc1ccc(cc1C)Cl)C	0.326	0.334	0.871	0.759	0.115	0.125	0.299	0.932	0.528	0.995	0.63
Compound_422	COB(OC)OC	0.891	0.055	0.32	0.51	0.654	0.739	0.959	0.796	0.885	0.992	0.716
Compound_423	ClC1CC(C(C1Cl)Cl)Cl	0.949	0.286	0.515	0.611	0.752	0.652	0.994	0.955	0.674	0.998	0.53
Compound_424	CN(CCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCN(C)C)CC(C1)(C)C)C	0.06	0.29	0.006	0.173	0.101	0.517	0.155	0.031	0.372	0.003	0.28
Compound_425	CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC	0.492	0.754	0.002	0.222	0.314	0.526	0.025	0.183	0.387	0.215	0.667
Compound_426	CCCCCC#CC(=O)OC	0.817	0.101	0.485	0.582	0.108	0.827	0.998	0.984	0.746	0.911	0.648
Compound_427	CCOC(=O)C(OC(=O)C)(CC(=O)OCC)CC(=O)OCC	0.793	0.012	0.195	0.639	0.104	0.089	0.974	0.78	0.445	0.952	0.925
Compound_428	ONC(C)C	0.263	0.107	0.323	0.518	0.043	0.088	0.001	0.654	0.061	0.925	0.235
Compound_429	O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C	0.976	0.445	0.13	0.482	0.27	0.16	0.056	0.136	0.302	0.946	0.707
Compound_430	O=C1OCCCCCCCCCCCCC=C1	0.997	0.174	0.239	0.725	0.803	0.573	0.999	0.992	0.925	0.998	0.828
Compound_431	Cc1ccc(cc1)C(O)C	0.269	0.13	0.223	0.359	0.06	0.107	0.717	0.033	0.511	0.469	0.16
Compound_432	NC[C@@H](c1ccc(cc1)O)O	0.042	0.11	0.009	0.168	0.083	0.185	0.002	0.006	0.241	0.0	0.045
Compound_433	c1ccc(cc1)c1ccc(cc1)C(n1ccnc1)c1ccccc1	0.952	0.556	0.96	0.818	0.713	0.964	0.939	0.33	0.625	0.826	0.736
Compound_434	OC(=N)C1(CCN(CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1	0.071	0.603	0.341	0.18	0.603	0.692	0.014	0.005	0.248	0.038	0.326
Compound_435	CC(OC(=O)c1cccc(n1)Cl)C	0.377	0.228	0.611	0.521	0.511	0.156	0.962	0.945	0.791	0.214	0.126
Compound_436	O=C1OC(C(N1)Cc1ccccc1)COS(=O)(=O)c1ccc(cc1)N(=O)=O	0.597	0.478	0.651	0.442	0.528	0.564	0.87	0.544	0.338	0.033	0.557
Compound_437	N#Cc1c(N)nc(nc1N)NC1CC1	0.195	0.477	0.254	0.45	0.266	0.384	0.0	0.077	0.959	0.118	0.591
Compound_438	CCC(C(=O)O)(C)C	0.442	0.009	0.076	0.17	0.067	0.004	0.905	0.258	0.452	0.171	0.372
Compound_439	NNC(C(=O)O)(Cc1ccc(c(c1)OC)OC)C	0.081	0.177	0.203	0.307	0.079	0.637	0.334	0.044	0.313	0.006	0.13
Compound_440	N#Cc1ccc(cc1N(=O)=O)C(F)(F)F	0.982	0.506	0.843	0.737	0.781	0.233	1.0	0.998	0.49	0.823	0.952
Compound_441	CCCCC(C(=O)OOC(CC)(C)C)CC	0.908	0.036	0.025	0.543	0.069	0.03	0.787	0.773	0.457	0.99	0.766
Compound_442	ClC=C(CSC(=O)N(C(C)C)C(C)C)Cl	0.264	0.053	0.077	0.715	0.605	0.098	0.479	0.993	0.139	0.998	0.893
Compound_443	C=CCc1ccc(c(c1)OC)O	0.855	0.313	0.839	0.723	0.484	0.075	0.966	0.986	0.17	0.908	0.257
Compound_444	Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1ccc(cc1)Sc1ccccc1	0.067	0.691	0.877	0.897	0.932	0.849	0.544	0.897	0.455	0.997	0.758
Compound_445	C=Cc1ccc(c(c1)C=C)O	0.881	0.347	0.796	0.705	0.243	0.862	0.552	0.998	0.784	0.978	0.529
Compound_446	Clc1cccc(c1)c1ccccc1	0.98	0.471	0.949	0.805	0.513	0.43	0.994	0.077	0.735	0.988	0.656
Compound_447	CCCOC(=O)c1c(C(=O)OCCC)c(Cl)c(c(c1Cl)Cl)Cl	0.848	0.138	0.88	0.633	0.738	0.628	0.98	0.556	0.435	0.954	0.33
Compound_448	OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.835	0.064	0.388	0.599	0.296	0.026	0.929	0.08	0.276	0.916	0.96
Compound_449	Nc1nc2[nH]cc(c2c(=O)[nH]1)CCc1ccc(cc1)C(=O)O	0.343	0.567	0.112	0.399	0.301	0.741	0.007	0.349	0.111	0.004	0.285
Compound_450	CC(C(c1ccccc1)O)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.237	0.595	0.001	0.078	0.087	0.38	0.006	0.012	0.026	0.044	0.172
Compound_451	Brc1ccc2c(c1)[nH]c(n2)C1C2CCC(N1C(=O)OC(C)(C)C)C2	0.231	0.602	0.771	0.53	0.612	0.652	0.051	0.893	0.397	0.475	0.315
Compound_452	CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	0.709	0.0	0.145	0.746	0.488	0.228	0.998	0.894	0.473	0.997	0.942
Compound_453	ICC#N	0.933	0.292	0.273	0.649	0.181	0.31	0.483	0.999	0.752	0.971	0.861
Compound_454	C1COC=CC1	0.721	0.121	0.178	0.569	0.192	0.098	0.999	0.757	0.818	0.943	0.656
Compound_455	COC(=O)COc1ccc(cc1Cl)Cl	0.296	0.144	0.843	0.774	0.133	0.111	0.75	0.899	0.483	0.902	0.41
Compound_456	CCCCOCC(O)C	0.665	0.117	0.033	0.564	0.082	0.098	0.695	0.257	0.373	0.942	0.705
Compound_457	SCC(C(CS)O)O	0.359	0.195	0.051	0.383	0.196	0.2	0.87	0.038	0.65	0.222	0.232
Compound_458	O=C1NC(=O)CC2(C1)CCCC2	0.141	0.33	0.087	0.288	0.021	0.451	0.005	0.243	0.701	0.188	0.244
Compound_459	CCCCCCCCCC=O	0.972	0.039	0.268	0.536	0.06	0.333	0.998	0.966	0.849	1.0	0.857
Compound_460	Clc1ccc(cc1)CNC1CCCC1	0.092	0.258	0.233	0.343	0.077	0.618	0.012	0.179	0.414	0.098	0.034
Compound_461	N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCNCCc1ccc(c(c1)OC)OS(=O)(=O)O	0.083	0.633	0.011	0.331	0.219	0.643	0.033	0.234	0.298	0.165	0.484
Compound_462	CCC(Nc1ccc(cc1)NC(CC(CC)C)CC)CC(CC)C	0.646	0.216	0.879	0.349	0.101	0.855	0.245	0.821	0.843	0.913	0.292
Compound_463	COP(=O)(Oc1ccc(c(c1)C)S(=O)C)OC	0.693	0.484	0.966	0.657	0.07	0.264	0.848	0.253	0.407	0.974	0.491
Compound_464	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F	0.846	0.561	0.978	0.872	0.945	0.853	0.982	0.873	0.433	0.844	0.954
Compound_465	CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C	0.053	0.44	0.25	0.563	0.616	0.783	0.052	0.143	0.643	0.997	0.941
Compound_466	CCCCC(COC(=O)c1c(C(=O)OCC(CCCC)CC)c(Cl)c(c(c1Cl)Cl)Cl)CC	0.953	0.165	0.604	0.594	0.768	0.669	0.94	0.396	0.473	0.998	0.52
Compound_467	ON=C1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C	0.067	0.632	0.009	0.171	0.424	0.494	0.004	0.189	0.333	0.408	0.268
Compound_468	COc1ccc(cc1N)S(=O)(=O)O	0.383	0.263	0.979	0.337	0.351	0.572	0.434	0.038	0.386	0.041	0.454
Compound_469	CCCCCCCCCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]3C(=O)N[C@@H]([C@@H](c4ccc(O2)c(Cl)c4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)C(=O)N[C@H](c2c(c4cc3ccc4O)c(cc(c2)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)O)c2cc(O)cc(c2)Oc2cc([C@H](C(=O)N1)N)ccc2O	0.714	0.719	0.123	0.546	0.808	0.679	0.169	0.599	0.972	0.483	0.332
Compound_470	Clc1cnc(c(c1Cl)Cl)C(Cl)(Cl)Cl	0.311	0.324	0.574	0.59	0.282	0.687	0.236	0.899	0.439	0.983	0.32
Compound_471	CCCCCCCCCCCC[N+](Cc1ccc(cc1)CC)(C)C	0.364	0.619	0.069	0.667	0.016	0.837	0.433	0.754	0.941	0.023	0.085
Compound_472	CCCC(C(Cc1ccc(cc1)OP(=S)(Oc1ccc(cc1)CC(C(C(CCC)C)CCC)C)S)C)C(CCC)C	0.842	0.524	0.319	0.416	0.883	0.62	0.921	0.015	0.698	0.999	0.753
Compound_473	OC(=O)CN(CP(=O)(O)O)CC(=O)O	0.073	0.085	0.001	0.029	0.211	0.02	0.002	0.078	0.625	0.004	0.223
Compound_474	NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.408	0.319	0.058	0.387	0.668	0.651	0.44	0.654	0.613	0.13	0.514
Compound_475	CCOC(=O)C(C(=O)C)Cl	0.848	0.095	0.896	0.706	0.18	0.076	0.999	0.983	0.463	0.461	0.935
Compound_476	Ic1cc(I)c2c(c1O)nccc2	0.672	0.608	0.818	0.274	0.483	0.633	0.067	0.561	0.498	0.996	0.928
Compound_477	CCNC1C2CCC(C1c1ccccc1)C2	0.038	0.422	0.058	0.186	0.113	0.154	0.001	0.234	0.232	0.967	0.265
Compound_478	ClC(=O)C1CCCO1	0.866	0.191	0.087	0.615	0.009	0.144	0.997	0.997	0.448	0.958	0.964
Compound_479	O=C1CCC(C(=O)N1)N1Cc2c(C1=O)cccc2N	0.172	0.519	0.054	0.204	0.042	0.098	0.029	0.023	0.344	0.055	0.328
Compound_480	CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)N1C(=O)OC(C1=O)(C)C)Cl	0.559	0.758	0.48	0.652	0.44	0.577	0.074	0.289	0.402	0.992	0.356
Compound_481	Cc1ccccc1C(c1cccc(c1O)O)c1ccccc1C	0.795	0.559	0.708	0.632	0.976	0.329	0.808	0.97	0.442	0.983	0.803
Compound_482	O=C(OC(C)(C)C)NC(C(=O)O)C(C)C	0.009	0.091	0.006	0.167	0.096	0.014	0.005	0.376	0.291	0.025	0.262
Compound_483	CCOP(=O)(Oc1ccc(cc1)N(=O)=O)OCC	0.99	0.716	0.989	0.71	0.905	0.098	0.993	0.517	0.117	0.268	0.68
Compound_484	COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N(=O)=O	0.579	0.668	0.217	0.439	0.627	0.71	0.737	0.735	0.659	0.379	0.539
Compound_485	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@@H](OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.723	0.283	0.07	0.758	0.478	0.092	0.703	0.918	0.079	0.43	0.453
Compound_486	OC(=O)CCCC(=O)O	0.225	0.01	0.153	0.118	0.052	0.017	0.178	0.115	0.333	0.003	0.061
Compound_487	O=N(=O)c1ccc(cc1)CCc1ccc(cc1)N(=O)=O	0.936	0.639	0.768	0.571	0.689	0.861	0.999	0.971	0.521	0.999	0.904
Compound_488	O=NN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.087	0.38	0.076	0.318	0.29	0.331	0.019	0.022	0.667	0.352	0.36
Compound_489	Clc1ccc(c(c1O)C(=O)O)Cl	0.373	0.21	0.14	0.379	0.812	0.507	0.249	0.196	0.473	0.902	0.306
Compound_490	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1C)Cl	0.821	0.501	0.753	0.682	0.829	0.828	0.613	0.588	0.825	0.978	0.962
Compound_491	CC(C(=O)c1ccccc1)C	0.886	0.127	0.597	0.534	0.032	0.154	0.783	0.106	0.162	0.956	0.402
Compound_492	ClCBr	0.915	0.074	0.518	0.607	0.636	0.154	0.974	0.983	0.93	0.999	0.916
Compound_493	c1ccc(cc1)CC1=NCCN1	0.015	0.326	0.036	0.138	0.001	0.079	0.001	0.007	0.338	0.004	0.027
Compound_494	CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)CO)CC(C)C)CC(C)C)CCCN=C(N)N	0.706	0.578	0.161	0.374	0.634	0.655	0.873	0.414	0.289	0.453	0.472
Compound_495	CCc1cccc(c1N)C	0.465	0.263	0.92	0.45	0.079	0.098	0.973	0.716	0.822	0.783	0.284
Compound_496	CC(=O)OCCC(OC(=O)C)C	0.829	0.006	0.156	0.637	0.079	0.034	0.962	0.138	0.768	0.052	0.84
Compound_497	COC(=O)[C@H](C(C)C)NC(=O)Oc1ccccc1	0.099	0.358	0.773	0.5	0.12	0.069	0.035	0.897	0.364	0.042	0.057
Compound_498	CNNCc1ccc(cc1)C(=O)NC(C)C	0.053	0.213	0.633	0.309	0.02	0.874	0.009	0.156	0.283	0.025	0.143
Compound_499	CC#CCC([C@@H](C=CC1[C@H](O)C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)C	0.974	0.614	0.023	0.196	0.805	0.789	0.56	0.417	0.329	0.97	0.095
Compound_500	CCCCCCCCCCCCCCCCCCN(C)C	0.94	0.231	0.003	0.11	0.056	0.823	0.992	0.45	0.934	0.444	0.428
Compound_501	CCCCC(CCCCCC(CCCC(=O)O)C)CC	0.754	0.017	0.177	0.15	0.143	0.022	0.993	0.182	0.093	0.902	0.252
Compound_502	COc1cc(C)c(cc1CC(N)C)OC	0.174	0.083	0.627	0.56	0.024	0.098	0.002	0.077	0.579	0.08	0.13
Compound_503	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C	0.981	1.0	0.335	0.874	0.622	0.783	0.201	0.993	0.056	0.955	0.087
Compound_504	OCC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C	0.671	0.679	0.107	0.546	0.961	0.554	0.292	0.513	0.19	0.866	0.787
Compound_505	Fc1ccc(cn1)C(F)(F)F	0.634	0.257	0.456	0.662	0.201	0.139	0.894	0.672	0.313	0.801	0.174
Compound_506	CCCNC(=O)C1=CC(=Nc2ccc(cc2OCC)N(CC)CC)c2c(C1=O)cccc2	0.522	0.678	0.699	0.421	0.371	0.541	0.386	0.831	0.468	0.254	0.248
Compound_507	O=C1CCCCCCCCCCC(=O)OCCC1	0.817	0.143	0.282	0.7	0.111	0.176	0.99	0.659	0.42	0.919	0.8
Compound_508	ClC(=O)OC1CCC(CC1)C(C)(C)C	0.935	0.275	0.1	0.604	0.417	0.174	0.891	0.997	0.647	0.995	0.529
Compound_509	O[I](=O)(O)(O)(O)O	0.927	0.239	0.732	0.551	0.693	0.095	0.131	0.769	0.725	0.728	0.5
Compound_510	CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC	0.173	0.485	0.815	0.258	0.95	0.898	0.204	0.935	0.95	0.93	0.918
Compound_511	OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NNC(=O)N)CCCN=C(N)N)CC(C)C)COC(C)(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1[nH]cnc1	0.712	0.709	0.059	0.385	0.635	0.653	0.91	0.237	0.404	0.474	0.479
Compound_512	Cc1ccc(c(c1)C)c1nc(Cl)nc(n1)c1ccc(cc1C)C	0.462	0.625	0.958	0.779	0.813	0.884	0.965	0.95	0.85	0.448	0.05
Compound_513	CC(C(C(c1ccc(cc1)OCCOCC1OC1)C(C)C)C)C	0.326	0.407	0.875	0.657	0.827	0.862	0.905	0.847	0.575	0.983	0.516
Compound_514	CCOP(=S)(OC(=CCl)c1cc(Cl)ccc1Cl)OCC	0.875	0.825	0.956	0.792	0.796	0.429	0.962	0.982	0.524	0.999	0.463
Compound_515	CC[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)C=CC=C2CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](CC=C1C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C	0.874	0.907	0.048	0.525	0.959	0.943	0.836	0.994	0.885	0.877	0.212
Compound_516	CC(COP(=S)(OCC(C)C)S)C	0.74	0.11	0.023	0.297	0.137	0.032	0.996	0.006	0.666	0.999	0.635
Compound_517	O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)Nc1ccccc1	0.219	0.356	0.328	0.333	0.792	0.824	0.052	0.384	0.414	0.051	0.223
Compound_518	Oc1cccc2c1c1ccccc1[nH]2	0.834	0.792	0.933	0.574	0.93	0.688	0.965	0.792	0.867	0.971	0.985
Compound_519	Clc1ccc(cc1Cl)C(F)(F)F	0.957	0.21	0.962	0.719	0.291	0.098	0.997	0.994	0.665	1.0	0.484
Compound_520	OC(c1ccccc1)(c1ccccc1)C1CCNCC1	0.007	0.35	0.029	0.198	0.081	0.288	0.011	0.039	0.125	0.004	0.114
Compound_521	ClC(=O)OCc1ccccc1	0.702	0.154	0.784	0.702	0.087	0.138	0.978	0.988	0.819	0.934	0.742
Compound_522	NNC(=O)CCCCC(=O)NN	0.076	0.08	0.65	0.424	0.058	0.196	0.095	0.188	0.413	0.026	0.409
Compound_523	CCC(=C)C	0.9	0.167	0.378	0.545	0.058	0.0	0.961	0.979	0.897	0.999	0.95
Compound_524	Brc1cc2c3c4c1c(O)c(O)cc4c(=O)c1c3c3c(c2=O)cccc3c(c1)Br	0.944	0.592	0.976	0.559	0.67	0.668	0.865	0.991	0.473	0.974	0.997
Compound_525	Oc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)O	0.635	0.662	0.712	0.744	0.996	0.957	0.942	0.147	0.735	0.504	0.701
Compound_526	C(Oc1ccccc1)COc1ccccc1	0.381	0.592	0.833	0.68	0.654	0.531	0.996	0.78	0.848	0.89	0.823
Compound_527	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.672	0.915	0.042	0.113	0.806	0.814	0.021	0.819	0.047	0.992	0.087
Compound_528	O=C(C(F)(F)F)c1cc(Cl)cc(c1)Cl	0.947	0.126	0.819	0.767	0.526	0.478	0.999	0.962	0.479	0.997	0.742
Compound_529	[S-]C(=S)NCCNC(=S)[S-]	0.056	0.044	0.548	0.403	0.16	0.098	0.001	0.935	0.551	0.908	0.89
Compound_530	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(F)nc2N	0.654	0.724	0.096	0.577	0.093	0.098	0.007	0.987	0.337	0.177	0.902
Compound_531	CC(N(Cc1c(C(C)C)c(=O)n(n1C)c1ccccc1)C)Cc1ccccc1	0.053	0.697	0.002	0.162	0.203	0.75	0.023	0.034	0.403	0.39	0.145
Compound_532	CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C	0.901	0.599	0.92	0.69	0.987	0.564	0.978	0.823	0.625	0.589	0.704
Compound_533	COc1c(Br)cc(cc1Br)Br	0.949	0.161	0.819	0.722	0.659	0.712	0.998	0.132	0.385	0.992	0.856
Compound_534	CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO	0.514	0.11	0.145	0.128	0.052	0.651	0.348	0.337	0.95	0.046	0.222
Compound_535	NCC(F)F	0.217	0.073	0.058	0.464	0.072	0.014	0.053	0.021	0.594	0.596	0.5
Compound_536	C1CCCCC1	0.949	0.107	0.313	0.516	0.067	0.053	0.984	0.863	0.864	1.0	0.511
Compound_537	O=C1CCC(CC1)NC(=O)C	0.059	0.271	0.1	0.299	0.01	0.058	0.003	0.013	0.411	0.543	0.058
Compound_538	CCc1cc2cc(OC)c(cc2c(n1)Cc1ccccc1)OC	0.187	0.707	0.952	0.465	0.657	0.944	0.665	0.828	0.58	0.707	0.975
Compound_539	OCc1ccco1	0.341	0.06	0.098	0.452	0.032	0.117	0.797	0.854	0.344	0.048	0.718
Compound_540	CCCCOC(=O)C(=C)C#N	0.976	0.143	0.127	0.723	0.753	0.118	0.997	0.988	0.589	0.804	0.95
Compound_541	COc1ccc(c(c1)O)C(=O)c1ccc(cc1)Cl	0.892	0.648	0.96	0.798	0.977	0.933	0.904	0.049	0.434	0.526	0.958
Compound_542	CCCCCCCCCCCC[N+](Cc1ccccc1)(CCO)CCO	0.093	0.356	0.275	0.549	0.019	0.774	0.471	0.125	0.922	0.006	0.141
Compound_543	CCCCOC(=O)C1C(C(=O)OCCCC)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.839	0.526	0.43	0.768	0.861	0.378	0.932	0.967	0.455	0.993	0.689
Compound_544	CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C	0.071	0.515	0.004	0.095	0.033	0.279	0.001	0.011	0.311	0.008	0.061
Compound_545	CC=CCC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C	0.09	0.438	0.04	0.199	0.295	0.508	0.002	0.954	0.351	0.324	0.475
Compound_546	Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)n1c2nc2c3c1cccc3ccc2	0.847	0.7	0.946	0.604	0.762	0.769	0.856	0.983	0.448	0.762	0.389
Compound_547	c1ccc(cc1)CN1CC2C(C1)CCCN2	0.078	0.303	0.021	0.145	0.002	0.124	0.0	0.211	0.627	0.006	0.021
Compound_548	CC1=CC(=O)[C@@H]2[C@H](C1)C2(C)C	0.99	0.291	0.55	0.707	0.284	0.091	0.125	0.883	0.413	0.998	0.721
Compound_549	COCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)OC)C	0.566	0.294	0.598	0.616	0.037	0.022	0.344	0.139	0.334	0.026	0.159
Compound_550	OC[C@@H]1C[NH+](C)CC[C@H]1c1ccc(cc1)F	0.033	0.258	0.057	0.485	0.003	0.014	0.0	0.066	0.421	0.004	0.063
Compound_551	C1CCn2c(CC1)nnn2	0.276	0.449	0.043	0.328	0.144	0.499	0.002	0.861	0.828	0.282	0.344
Compound_552	COC(=O)CCCCCCCCCCCCCCC(C)C	0.912	0.009	0.702	0.562	0.064	0.022	0.998	0.83	0.143	0.97	0.725
Compound_553	CC(=O)C=Cc1ccccc1	0.938	0.21	0.874	0.753	0.043	0.098	0.795	0.592	0.976	0.999	0.5
Compound_554	COc1ccccc1N1CCN(CC1)CCCC(=O)c1ccc(cc1)F	0.094	0.64	0.49	0.042	0.313	0.361	0.004	0.231	0.377	0.095	0.233
Compound_555	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C	0.953	1.0	0.529	0.933	0.845	0.863	0.812	1.0	0.058	0.929	0.158
Compound_556	OS(=O)(=O)CCCN1CCOCC1	0.037	0.317	0.014	0.067	0.065	0.194	0.049	0.056	0.352	0.671	0.438
Compound_557	CCCCCCCCC=CCCCCCCCCN	0.611	0.033	0.055	0.458	0.154	0.275	0.473	0.036	0.835	0.942	0.252
Compound_558	N#CCCC(C#N)(CBr)Br	0.919	0.201	0.152	0.664	0.351	0.161	0.975	0.925	0.658	0.972	0.969
Compound_559	ClP(=O)(Cl)Cl	0.919	0.24	0.407	0.636	0.672	0.067	0.892	0.999	0.956	1.0	0.741
Compound_560	CCCCCC(c1ccccc1O)CC	0.75	0.293	0.242	0.633	0.282	0.229	0.159	0.931	0.639	0.988	0.846
Compound_561	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.699	0.813	0.986	0.75	0.984	0.903	0.998	0.994	0.695	0.691	0.982
Compound_562	CC(C1(CC(=C)Br)C(=O)NC(=O)NC1=O)C	0.274	0.426	0.138	0.417	0.302	0.069	0.007	0.972	0.265	0.193	0.366
Compound_563	CC(=O)C(C=CC1CC=C(C1(C)C)C)C	0.873	0.328	0.523	0.643	0.45	0.039	0.074	0.964	0.66	0.999	0.984
Compound_564	OCC#C	0.82	0.2	0.092	0.399	0.058	0.144	0.885	0.705	0.482	0.537	0.764
Compound_565	CC(=O)OC1(C)CCC(C1C)C(=C)C	0.919	0.427	0.093	0.536	0.584	0.069	0.558	0.992	0.606	0.995	0.855
Compound_566	Clc1ccc(c(c1Cl)O)Cl	0.945	0.149	0.807	0.691	0.788	0.79	0.985	0.979	0.931	0.994	0.918
Compound_567	CC(C(c1cccc(c1)Cl)O)NC(C)(C)C	0.005	0.178	0.073	0.263	0.015	0.039	0.0	0.019	0.136	0.328	0.463
Compound_568	CCOC(=O)C(c1ccccc1)C1CCCCN1	0.059	0.344	0.054	0.348	0.006	0.01	0.0	0.006	0.073	0.03	0.036
Compound_569	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2	0.28	0.703	0.209	0.263	0.722	0.56	0.16	0.21	0.256	0.035	0.319
Compound_570	Brc1ccccc1	0.99	0.152	0.84	0.59	0.199	0.175	0.999	0.622	0.982	0.998	0.236
Compound_571	CCCCCCCCCCC=O	0.972	0.039	0.268	0.536	0.06	0.333	0.998	0.966	0.849	1.0	0.857
Compound_572	O=C1CC2C(C1(C)CC2)(C)C	0.976	0.602	0.09	0.399	0.207	0.109	0.034	0.211	0.141	0.998	0.64
Compound_573	N#Cc1ccc(cc1C(F)(F)F)N	0.921	0.435	0.812	0.627	0.807	0.18	0.971	0.951	0.465	0.905	0.898
Compound_574	Brc1ccc(cc1)c1ccccc1	0.996	0.472	0.912	0.794	0.19	0.599	0.997	0.087	0.761	0.992	0.746
Compound_575	O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Oc1ccc(cc1C1C(=O)Oc2c1cc(cc2)C(C)(C)C)C(C)(C)C	0.529	0.58	0.13	0.509	0.998	0.994	0.993	0.347	0.591	0.658	0.931
Compound_576	CCOC(=O)C(=CN)C#N	0.646	0.182	0.258	0.63	0.538	0.048	0.003	0.371	0.535	0.367	0.897
Compound_577	ON=Cc1ccc(c(c1)OC)O	0.495	0.221	0.758	0.665	0.292	0.203	0.095	0.046	0.731	0.858	0.739
Compound_578	Cc1ccc(cc1C)S(=O)(=O)O	0.678	0.334	0.751	0.314	0.807	0.413	0.955	0.066	0.437	0.86	0.029
Compound_579	COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C	0.175	0.414	0.533	0.427	0.097	0.138	0.012	0.529	0.408	0.315	0.198
Compound_580	COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C	0.557	0.526	0.956	0.601	0.28	0.167	0.043	0.024	0.501	0.511	0.312
Compound_581	OC(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.333	0.314	0.089	0.201	0.555	0.149	0.034	0.005	0.113	0.006	0.146
Compound_582	Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.94	0.811	0.947	0.796	0.85	0.918	0.95	0.992	0.665	0.212	0.991
Compound_583	BrCc1ccc(cc1)c1ccccc1C#N	0.955	0.524	0.946	0.847	0.671	0.449	0.982	0.867	0.661	0.919	0.971
Compound_584	O=S1(=O)OCOS(=O)(=O)C1	0.528	0.492	0.301	0.501	0.123	0.236	0.571	0.943	0.21	0.859	0.32
Compound_585	OCCNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I	0.041	0.585	0.035	0.248	0.073	0.234	0.002	0.03	0.282	0.004	0.295
Compound_586	NC(=O)NCCNc1ccc(cc1)N(=O)=O	0.399	0.242	0.299	0.263	0.098	0.731	0.003	0.187	0.175	0.032	0.179
Compound_587	CC1CN1	0.054	0.132	0.027	0.274	0.398	0.32	0.002	0.006	0.668	0.334	0.542
Compound_588	Oc1ccc2c(c1)ccc(c2)B(O)O	0.916	0.679	0.728	0.605	0.913	0.683	0.999	0.575	0.765	0.995	0.73
Compound_589	CC(c1c(Br)cc(cc1Br)O)(c1c(Br)cc(cc1Br)O)C	0.985	0.512	0.698	0.631	0.554	0.638	0.994	0.845	0.663	0.996	0.989
Compound_590	CC(CC(CC(=O)O)CC(=O)N)C	0.011	0.018	0.016	0.109	0.013	0.033	0.06	0.025	0.21	0.002	0.026
Compound_591	C1CCC(CC1)N(C1CCCCC1)Sc1nc2c(s1)cccc2	0.659	0.337	0.804	0.544	0.626	0.735	0.322	0.945	0.82	0.981	0.253
Compound_592	CC(=C)C#N	0.936	0.344	0.329	0.541	0.283	0.007	0.939	0.991	0.786	0.994	0.966
Compound_593	O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C	0.139	0.744	0.017	0.253	0.485	0.885	0.001	0.676	0.299	0.462	0.824
Compound_594	COc1c(cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O)c1ccc2c(c1)ccc(c2)NS(=O)(=O)C	0.37	0.664	0.302	0.546	0.774	0.953	0.993	0.817	0.459	0.44	0.526
Compound_595	C[N+](CCCCCC[N+](C)(C)C)(C)C	0.719	0.659	0.054	0.616	0.026	0.155	0.017	0.1	0.143	0.009	0.221
Compound_596	CNCCc1ccc(c(c1)OC)OC	0.033	0.232	0.177	0.336	0.009	0.137	0.001	0.009	0.172	0.003	0.016
Compound_597	CCOC(=O)C=C(NC(c1ccccc1)C(=O)O)C	0.075	0.354	0.779	0.382	0.082	0.122	0.018	0.385	0.166	0.152	0.574
Compound_598	OCCc1cccs1	0.256	0.333	0.754	0.392	0.129	0.643	0.979	0.75	0.504	0.115	0.37
Compound_599	CCn1c2cc3oc4c(nc3cc2c2c1cccc2)c(Cl)c1c(c4Cl)nc2c(o1)cc1c(c2)c2ccccc2n1CC	0.761	0.616	0.939	0.617	0.72	0.654	0.985	0.618	0.52	0.953	0.845
Compound_600	OC(=O)c1cnc(c(c1)Cl)Cl	0.147	0.254	0.909	0.46	0.083	0.081	0.248	0.628	0.842	0.214	0.312
Compound_601	OCC(N(=O)=O)(CO)Br	0.426	0.128	0.099	0.598	0.196	0.098	0.105	0.967	0.568	0.049	0.611
Compound_602	OCC1(CO)CC1	0.701	0.197	0.105	0.475	0.094	0.072	0.383	0.387	0.391	0.348	0.692
Compound_603	CN(CC(N1c2ccccc2Sc2c1cccc2)C)C	0.073	0.579	0.02	0.1	0.908	0.096	0.019	0.038	0.032	0.027	0.246
Compound_604	CCOC(=O)OC1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)C(=O)COC(=O)CC	0.952	1.0	0.31	0.987	0.667	0.952	0.078	0.503	0.357	0.897	0.463
Compound_605	Nc1[nH]c(N)nc(=O)n1	0.419	0.202	0.214	0.454	0.31	0.037	0.001	0.02	0.611	0.018	0.439
Compound_606	CN(C(=S)S)C	0.422	0.06	0.011	0.253	0.161	0.898	0.306	0.02	0.982	0.999	0.653
Compound_607	N#Cc1ccc(cc1Cl)c1ccnn1C1CCCCO1	0.741	0.684	0.835	0.767	0.681	0.442	0.021	0.863	0.583	0.054	0.747
Compound_608	OCC1N=C(N)N2C3(C1NC(=N3)N)C(O)(O)CC2	0.125	0.483	0.126	0.351	0.043	0.207	0.001	0.052	0.04	0.001	0.187
Compound_609	N#CN=C(N)N	0.435	0.198	0.274	0.444	0.384	0.028	0.002	0.426	0.796	0.307	0.306
Compound_610	OC(=O)[C@H]1OC(NC(=O)N2c3ccccc3C=Cc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O	0.544	0.554	0.035	0.388	0.628	0.403	0.026	0.063	0.265	0.151	0.398
Compound_611	OC1CCCC2C1C(C)(C)C(C2(C)C)C	0.928	0.591	0.032	0.541	0.312	0.187	0.238	0.613	0.33	0.746	0.327
Compound_612	OCCOCCN(CC)CC	0.045	0.101	0.036	0.105	0.065	0.052	0.007	0.398	0.03	0.206	0.173
Compound_613	CCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC	0.37	0.075	0.055	0.36	0.08	0.223	0.142	0.655	0.363	0.477	0.278
Compound_614	COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C	0.295	0.599	0.998	0.515	0.411	0.699	0.203	0.278	0.438	0.293	0.24
Compound_615	OC(=O)CCCCCC(=O)O	0.476	0.021	0.167	0.12	0.043	0.01	0.175	0.036	0.042	0.16	0.087
Compound_616	CCOC(=O)c1cn(nc1C(F)F)C	0.408	0.468	0.761	0.554	0.41	0.164	0.555	0.807	0.608	0.094	0.846
Compound_617	OCC(CCCC1CCCCC1)C	0.928	0.076	0.076	0.541	0.083	0.061	0.931	0.123	0.411	0.087	0.131
Compound_618	CON=C(C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C)c1csc(n1)N	0.442	0.34	0.024	0.101	0.237	0.358	0.004	0.321	0.04	0.023	0.295
Compound_619	OP(=O)(CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)O	0.439	0.122	0.002	0.086	0.303	0.229	0.909	0.006	0.552	0.06	0.314
Compound_620	COc1ccc(c(c1)Cl)OC	0.909	0.179	0.822	0.736	0.525	0.409	0.915	0.069	0.687	0.965	0.641
Compound_621	O=C(Nc1cc(F)cc(c1)F)NN=C(c1ncccc1C(=O)O)C	0.337	0.599	0.918	0.605	0.312	0.401	0.694	0.222	0.413	0.027	0.228
Compound_622	CCN(C(C(C)C)C)C(=O)SCc1ccccc1	0.164	0.322	0.329	0.55	0.048	0.158	0.232	0.905	0.135	0.99	0.185
Compound_623	ClCOC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)OCC	0.876	1.0	0.686	0.983	0.894	0.906	0.921	0.978	0.27	0.933	0.563
Compound_624	OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C(F)(F)F)N	0.058	0.368	0.019	0.295	0.175	0.018	0.014	0.167	0.403	0.003	0.188
Compound_625	CCCCCC(=O)O	0.428	0.012	0.188	0.131	0.032	0.004	0.921	0.13	0.096	0.28	0.121
Compound_626	N#CC(C(F)(F)F)(C(F)(F)F)F	0.934	0.171	0.273	0.658	0.541	0.069	0.951	0.956	0.687	0.992	0.955
Compound_627	O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F	0.505	0.782	0.976	0.821	0.522	0.627	0.043	0.935	0.95	0.041	0.733
Compound_628	CCOC(=O)C(=Cc1ccc(cc1)OCC#C)C(=O)OCC	0.894	0.472	0.897	0.709	0.535	0.752	0.983	0.984	0.505	0.981	0.446
Compound_629	N#Cc1nc(c([nH]1)Cl)c1ccc(cc1)C	0.554	0.6	0.974	0.577	0.573	0.803	0.832	0.238	0.574	0.037	0.48
Compound_630	Nn1c(NN)n[nH]c1=S	0.37	0.373	0.705	0.494	0.262	0.266	0.004	0.007	0.836	0.709	0.546
Compound_631	CCOC(C=Cc1ccccc1)OCC	0.899	0.208	0.93	0.739	0.067	0.651	0.992	0.872	0.608	0.998	0.635
Compound_632	CC(=O)OCC1OC(c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.82	0.638	0.98	0.75	0.741	0.764	0.987	0.865	0.611	0.02	0.882
Compound_633	CC(CCCCCc1ccccc1O)C	0.742	0.225	0.906	0.582	0.296	0.335	0.409	0.736	0.233	0.873	0.287
Compound_634	SCCS(=O)(=O)O	0.406	0.084	0.024	0.207	0.173	0.209	0.559	0.353	0.42	0.317	0.223
Compound_635	O=C1NC(=O)NC1=Cc1ccccc1	0.376	0.325	0.489	0.371	0.275	0.256	0.223	0.07	0.545	0.248	0.7
Compound_636	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCCl	0.927	0.309	0.18	0.68	0.927	0.098	0.998	0.981	0.733	0.593	0.869
Compound_637	COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(cc1Cl)F	0.455	0.5	0.278	0.659	0.625	0.651	0.652	0.942	0.42	0.047	0.277
Compound_638	Oc1c(Br)cc(c(c1Br)Br)Br	0.949	0.134	0.633	0.74	0.648	0.652	0.995	0.996	0.345	0.996	0.929
Compound_639	CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.887	0.816	0.841	0.67	0.353	0.924	0.829	0.958	0.95	0.885	0.99
Compound_640	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.955	1.0	0.011	0.866	0.86	0.969	0.022	0.94	0.081	0.974	0.087
Compound_641	Oc1cccc2c1OC(C2)(C)C	0.472	0.359	0.173	0.687	0.486	0.02	0.475	0.283	0.488	0.855	0.277
Compound_642	CCCCCC(=O)OC(=O)CCCCC	0.64	0.013	0.291	0.604	0.059	0.014	0.973	0.928	0.154	0.962	0.867
Compound_643	CCSCCOP(=S)(OCC)OCC	0.632	0.039	0.864	0.534	0.319	0.063	0.983	0.087	0.232	0.997	0.664
Compound_644	Clc1c(Cl)ccc(c1Cl)Cl	0.972	0.088	0.962	0.591	0.291	0.742	0.998	0.951	0.963	0.999	0.279
Compound_645	COc1ccc(c(c1)N(=O)=O)OC	0.903	0.225	0.81	0.686	0.694	0.559	0.999	0.905	0.64	0.982	0.932
Compound_646	CNC(=O)Oc1cc(C)cc(c1)C(C)C	0.226	0.373	0.58	0.431	0.104	0.067	0.05	0.944	0.596	0.06	0.046
Compound_647	CCCNC(Cc1ccc2c(c1)OCO2)C	0.064	0.439	0.72	0.241	0.009	0.309	0.004	0.057	0.211	0.799	0.444
Compound_648	COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O)ccc1O	0.904	0.659	0.396	0.66	0.792	0.549	0.801	0.407	0.551	0.564	0.931
Compound_649	c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2	0.988	0.725	0.98	0.808	0.905	0.898	0.993	0.992	0.973	0.999	0.935
Compound_650	Clc1ccc(cc1)C(=O)Cl	0.929	0.138	0.742	0.698	0.161	0.15	0.998	0.987	0.56	0.997	0.523
Compound_651	O=C1OC(=O)C2(C1=CCCC2)C	0.927	0.538	0.497	0.6	0.441	0.358	0.99	0.998	0.841	0.886	0.273
Compound_652	CC(=O)OC1CC(OC1COC(=O)C)n1cc(C)c(=O)[nH]c1=O	0.562	0.381	0.04	0.471	0.136	0.04	0.05	0.03	0.627	0.641	0.958
Compound_653	Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@H]2O)C	0.904	0.974	0.081	0.51	0.989	0.995	0.094	0.385	0.428	0.998	0.954
Compound_654	CC(Oc1cccc(c1)NC(=O)c1ccccc1C)C	0.656	0.617	0.987	0.79	0.598	0.273	0.984	0.557	0.359	0.753	0.568
Compound_655	CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCC1=CCCC[C@H]31	0.963	0.98	0.098	0.382	0.926	0.833	0.026	0.988	0.648	0.999	0.707
Compound_656	N#CCc1ccc(cc1F)Cl	0.913	0.148	0.662	0.698	0.671	0.259	0.997	0.912	0.918	0.964	0.858
Compound_657	OP(=O)(OCC(COP(=O)(O)O)(CSCCC(C(F)(F)F)(F)F)CSCCC(C(F)(F)F)(F)F)O	0.657	0.144	0.088	0.46	0.794	0.43	0.826	0.086	0.179	0.821	0.471
Compound_658	O=C1C=C2C(=CC3C(C2([C@@H]2[C@H]1C2)C)CCC1(C3CC[C@]1(O)C(=O)C)C)Cl	0.96	1.0	0.126	0.872	0.928	0.9	0.579	0.867	0.134	0.338	0.137
Compound_659	CC(c1ccc(cc1)O)(c1ccc(cc1)O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.979	0.737	0.502	0.598	1.0	0.995	0.927	0.935	0.658	0.678	0.736
Compound_660	Nc1nc(=S)c2c([nH]1)nc[nH]2	0.13	0.615	0.436	0.386	0.179	0.868	0.001	0.203	0.41	0.439	0.81
Compound_661	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC	0.934	0.612	0.411	0.772	0.905	0.983	0.892	0.026	0.181	0.716	0.975
Compound_662	O=c1[nH]c(=O)[nH]c(c1)C(=O)O	0.19	0.311	0.017	0.239	0.215	0.095	0.097	0.089	0.331	0.09	0.693
Compound_663	Cc1ccc(c(c1)O)C(C)(C)C	0.74	0.051	0.915	0.593	0.448	0.499	0.04	0.985	0.206	0.988	0.5
Compound_664	OCc1nc(ccc1O)C(CNC(C)(C)C)O	0.053	0.428	0.001	0.07	0.161	0.355	-0.0	0.019	0.279	0.01	0.037
Compound_665	CNCC(c1ccc(c(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O	0.053	0.252	0.013	0.124	0.104	0.017	0.003	0.015	0.298	0.006	0.026
Compound_666	COC1OC(C2C1OC(O2)(C)C)COS(=O)(=O)c1ccc(cc1)C	0.698	0.471	0.75	0.541	0.633	0.356	0.964	0.5	0.386	0.329	0.305
Compound_667	CCCCCCCCCCCC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)CCCCCCCCCCC	0.575	0.766	0.584	0.68	0.877	0.842	0.998	0.612	0.377	0.525	0.994
Compound_668	CCNCCNC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cc(F)cc2	0.616	0.657	0.29	0.337	0.5	0.652	0.089	0.085	0.309	0.225	0.459
Compound_669	CC(NC(=O)c1ccccc1O)C	0.14	0.383	0.638	0.486	0.012	0.268	0.054	0.259	0.057	0.058	0.057
Compound_670	CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O	0.567	0.756	0.226	0.541	0.949	0.966	0.963	0.874	0.211	0.956	0.918
Compound_671	N#Cc1ccc2c(c1)N(CCCN1CCC(CC1)O)c1c(S2)cccc1	0.06	0.519	0.562	0.162	0.882	0.286	0.005	0.026	0.409	0.191	0.918
Compound_672	CCCCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CC	0.963	0.617	0.337	0.599	0.949	0.966	0.963	0.887	0.518	0.988	0.944
Compound_673	Cn1sccc1=O	0.434	0.813	0.166	0.408	0.064	0.12	0.577	0.009	0.623	0.993	0.711
Compound_674	Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C	0.165	0.291	0.096	0.377	0.192	0.71	0.002	0.052	0.655	0.016	0.117
Compound_675	CC(Nc1ccc(cc1)NC(CCC(C)C)C)CCC(C)C	0.576	0.216	0.968	0.358	0.098	0.811	0.128	0.848	0.447	0.31	0.207
Compound_676	CCOC(=O)c1sc(=C2C=CC(=O)C(=C2)C=O)[nH]c1C	0.505	0.539	0.827	0.672	0.387	0.898	0.897	0.818	0.593	0.178	0.865
Compound_677	CSC(=O)SC	0.836	0.132	0.407	0.51	0.5	0.345	0.959	0.939	0.389	0.981	0.808
Compound_678	BrC1CCC=CC=CCC(C(CC1)Br)Br	0.986	0.221	0.534	0.699	0.552	0.179	0.998	0.961	0.895	1.0	0.536
Compound_679	O=C1OC(=O)c2c1cc(cc2)S(=O)(=O)c1ccc2c(c1)C(=O)OC2=O	0.669	0.458	0.948	0.589	0.539	0.546	0.88	0.025	0.499	0.351	0.315
Compound_680	OC(=O)CN(C(C(=O)O)C)CC(=O)O	0.023	0.084	0.011	0.114	0.061	0.002	0.003	0.517	0.208	0.011	0.206
Compound_681	FC(=O)c1cccc(c1)C(F)(F)F	0.951	0.134	0.925	0.69	0.247	0.233	0.98	0.98	0.655	0.994	0.771
Compound_682	CCC(=O)C	0.873	0.086	0.293	0.505	0.02	0.006	0.976	0.332	0.341	0.986	0.859
Compound_683	O=C(Nc1ccccc1)CC(=O)C	0.737	0.264	0.949	0.609	0.094	0.196	0.768	0.38	0.489	0.432	0.201
Compound_684	COP(=O)(OC)OC	0.93	0.09	0.706	0.596	0.223	0.065	0.892	0.909	0.573	0.958	0.677
Compound_685	CCCCCCOC(=O)CCC(=O)CN	0.13	0.074	0.045	0.58	0.036	0.058	0.003	0.007	0.625	0.306	0.094
Compound_686	OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.214	0.576	0.037	0.308	0.547	0.101	0.537	0.02	0.273	0.006	0.412
Compound_687	Clc1ccc(cc1)c1ccccc1N(=O)=O	0.997	0.509	0.89	0.799	0.86	0.84	0.999	0.52	0.651	0.997	0.947
Compound_688	OCCS(=O)(=O)c1cccc(c1)N	0.265	0.198	0.366	0.458	0.236	0.574	0.669	0.028	0.293	0.0	0.146
Compound_689	CC(=C)C(=O)N	0.396	0.177	0.04	0.299	0.02	0.0	0.729	0.128	0.654	0.929	0.835
Compound_690	CC[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.874	0.937	0.048	0.544	0.959	0.943	0.836	0.994	0.947	0.872	0.087
Compound_691	CN1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1	0.412	0.653	0.499	0.217	0.358	0.455	0.018	0.162	0.192	0.622	0.561
Compound_692	CCCCCCOC(=O)C	0.84	0.003	0.182	0.706	0.106	0.063	0.995	0.861	0.865	0.998	0.912
Compound_693	CC(CC(C)(C)C)CC(C)(C)C	0.969	0.057	0.18	0.397	0.135	0.039	0.979	0.434	0.792	0.996	0.646
Compound_694	CCC(C(=O)NC(=O)N)(CC)Br	0.11	0.079	0.015	0.276	0.599	0.19	0.121	0.613	0.663	0.14	0.265
Compound_695	N#Cc1c(C)c(N=Nc2ccc(cc2)N=Nc2ccccc2)c(n(c1=O)CCCOC(C)C)O	0.541	0.544	0.653	0.586	0.906	0.808	0.114	0.903	0.616	0.054	0.224
Compound_696	Nc1ccc(c(c1)Nc1scc(n1)c1cccnc1)C	0.664	0.744	0.981	0.819	0.265	0.736	0.052	0.839	0.616	0.158	0.128
Compound_697	N#Cc1cc(NC(=O)C(=O)O)c(c(c1)NC(=O)C(=O)O)Cl	0.518	0.517	0.064	0.46	0.561	0.305	0.872	0.483	0.396	0.615	0.682
Compound_698	CC=C(C(=O)C)C	0.924	0.146	0.816	0.625	0.056	0.004	0.587	0.979	0.919	1.0	0.985
Compound_699	CCCCCC=CCC=CCCCCCCCC(=O)OCC	0.945	0.009	0.721	0.709	0.438	0.112	0.999	0.972	0.058	1.0	0.942
Compound_700	O=C([C@H](S(=O)(=O)[O-])c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=O)N	0.184	0.338	0.003	0.047	0.385	0.374	0.017	0.075	0.058	0.19	0.549
Compound_701	OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	0.348	0.545	0.877	0.844	0.07	0.637	0.031	0.025	0.34	0.492	0.459
Compound_702	OC(=O)C(c1cccc(c1)Oc1ccccc1)C	0.105	0.696	0.024	0.29	0.81	0.113	0.988	0.017	0.057	0.22	0.288
Compound_703	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)O)O	0.291	0.335	0.036	0.246	0.035	0.188	0.007	0.017	0.263	0.041	0.087
Compound_704	CCOC(=O)C(Br)(C)C	0.74	0.024	0.598	0.7	0.612	0.12	0.993	0.933	0.433	0.963	0.911
Compound_705	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1OC(=O)c1cccnc1)C	0.737	0.735	0.198	0.245	0.203	0.656	0.632	0.144	0.103	0.011	0.612
Compound_706	CC(CCCC(CCCC(C)C)C)CCCCC(CC=CC(CCCC(C)C)C)C	0.999	0.059	0.808	0.553	0.456	0.12	0.998	0.599	0.402	0.997	0.829
Compound_707	OCC=Cc1ccccc1	0.801	0.134	0.355	0.646	0.073	0.302	0.975	0.739	0.683	0.242	0.577
Compound_708	Cc1nc(Cl)c(c(n1)Cl)N	0.365	0.356	0.899	0.506	0.273	0.271	0.248	0.86	0.934	0.723	0.001
Compound_709	Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)O	0.142	0.775	0.429	0.602	0.887	0.963	0.453	0.651	0.61	0.332	0.954
Compound_710	O=C(c1ccccc1)NC1CCN(CC1)CCc1c[nH]c2c1cccc2	0.389	0.449	0.419	0.242	0.327	0.723	0.862	0.302	0.598	0.787	0.235
Compound_711	Brc1ccc2c(c1)c1cc(Cl)c(c(c1o2)Cl)Cl	0.736	0.528	0.987	0.573	0.694	0.656	0.923	0.928	0.534	1.0	0.991
Compound_712	OC1CC2CCC3C(C2(CC1N1CCOCC1)C)CCC1(C3CC(C1O)N1CCCC1)C	0.325	0.729	0.029	0.204	0.551	0.582	0.002	0.065	0.164	0.027	0.628
Compound_713	O[C@@H]([C@@H]1CCc2c(O1)ccc(c2)F)CNCc1ccccc1	0.124	0.405	0.526	0.32	0.233	0.264	0.125	0.039	0.406	0.544	0.107
Compound_714	OC(c1ccc(c(c1)O)O)CNCCCCCCNCC(c1ccc(c(c1)O)O)O	0.034	0.466	0.006	0.13	0.21	0.048	0.003	0.069	0.212	0.306	0.055
Compound_715	O=C1C=CC2(C(=C1)[C@@H](F)CC1[C@]2(Cl)C(O)CC2(C1C[C@H](C2C(=O)COC(=O)C(C)(C)C)C)C)C	0.962	1.0	0.105	0.995	0.773	0.921	0.47	0.064	0.343	0.281	0.043
Compound_716	OC(c1ccccc1)C(=O)C	0.17	0.124	0.194	0.369	0.014	0.079	0.811	0.017	0.145	0.216	0.164
Compound_717	CCC(C1(CC)C(=O)NC(=S)NC1=O)C	0.19	0.351	0.069	0.205	0.033	0.264	0.003	0.043	0.412	0.842	0.333
Compound_718	Cc1ccc(cc1)Cl	0.91	0.14	0.756	0.624	0.112	0.118	0.997	0.79	0.73	0.996	0.044
Compound_719	NCCN	0.169	0.073	0.058	0.379	0.019	0.008	0.0	0.004	0.38	0.108	0.402
Compound_720	CC1=CCCC(C1C=C(C(=O)C)C)(C)C	0.97	0.202	0.815	0.616	0.256	0.049	0.173	0.872	0.907	0.998	0.759
Compound_721	O[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O	0.555	0.567	0.008	0.322	0.798	0.211	0.029	0.044	0.074	0.849	0.31
Compound_722	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2NCC3)ccc1O	0.639	0.28	0.019	0.32	0.156	0.108	0.017	0.293	0.058	0.002	0.394
Compound_723	CC(=O)OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C	0.984	0.325	0.95	0.48	0.857	0.941	0.994	0.997	0.973	0.995	0.595
Compound_724	O=C1OCC[C@@H]1N	0.044	0.269	0.044	0.436	0.034	0.015	0.021	0.015	0.345	0.0	0.135
Compound_725	OC(=O)c1ccc(cc1)C(=O)O	0.613	0.096	0.409	0.372	0.07	0.13	0.753	0.445	0.173	0.011	0.337
Compound_726	OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.024	0.057	0.014	0.029	0.168	0.007	0.002	0.866	0.64	0.017	0.28
Compound_727	Oc1ccc(cc1)c1sc2c(c1)ccc(c2)O	0.889	0.785	0.976	0.858	0.8	0.753	0.912	0.983	0.874	0.934	0.566
Compound_728	OCC(CO)C	0.622	0.08	0.057	0.47	0.028	0.016	0.534	0.166	0.257	0.325	0.274
Compound_729	CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C	0.675	0.389	0.97	0.398	0.342	0.825	0.203	0.932	0.707	0.902	0.848
Compound_730	CCCCCCCCC=C[C@H]1CCC(=O)O1	0.985	0.341	0.237	0.59	0.634	0.194	0.999	0.93	0.706	1.0	0.749
Compound_731	CCCN(c1ccc(c(c1)NC(=O)C)N=Nc1nc(c(n1CC=C)C#N)C#N)CCC	0.528	0.662	0.347	0.582	0.484	0.593	0.036	0.964	0.557	0.967	0.409
Compound_732	CCOCOCC	0.748	0.086	0.741	0.512	0.026	0.027	0.962	0.132	0.372	0.998	0.797
Compound_733	OC(C1CC2CC1C=C2)(c1ccccc1)CCN1CCCCC1	0.238	0.435	0.134	0.144	0.195	0.098	0.002	0.446	0.207	0.136	0.056
Compound_734	CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C	0.258	0.11	0.0	0.095	0.005	0.174	0.521	0.036	0.412	0.201	0.172
Compound_735	OC(=O)c1cccc(c1)Oc1ccc(cc1Cl)C(F)(F)F	0.747	0.504	0.411	0.546	0.965	0.72	0.966	0.976	0.287	0.919	0.944
Compound_736	CC(OC(C)C)C	0.833	0.095	0.402	0.503	0.029	0.026	0.99	0.801	0.872	0.997	0.856
Compound_737	O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C	0.608	0.629	0.499	0.572	0.459	0.552	0.918	0.271	0.375	0.983	0.345
Compound_738	CC(=O)c1cc(cc2c1CC(C2(C)C)O)C(C)(C)C	0.201	0.495	0.211	0.52	0.254	0.843	0.368	0.307	0.882	0.744	0.709
Compound_739	COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O	0.527	0.834	0.874	0.47	0.926	0.905	0.998	0.918	0.421	0.983	0.908
Compound_740	CC(COc1ccccc1)O	0.249	0.077	0.077	0.489	0.245	0.04	0.625	0.027	0.279	0.226	0.07
Compound_741	CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C	0.386	0.581	0.123	0.497	0.186	0.403	0.014	0.076	0.246	0.329	0.304
Compound_742	CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO	0.928	0.041	0.07	0.566	0.147	0.181	0.974	0.11	0.578	0.826	0.666
Compound_743	Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1	0.61	0.801	0.584	0.764	0.5	0.868	0.72	0.198	0.924	0.122	0.491
Compound_744	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CO)Cl	0.468	0.768	0.915	0.531	0.689	0.782	0.943	0.859	0.473	0.698	0.539
Compound_745	BrCC1(CBr)CC1	0.886	0.16	0.292	0.614	0.262	0.102	0.985	0.955	0.748	1.0	0.974
Compound_746	CCN(C(=O)SCc1ccccc1Cl)CC	0.223	0.405	0.482	0.655	0.258	0.244	0.455	0.865	0.253	0.997	0.275
Compound_747	ClCC(CCl)O	0.833	0.108	0.06	0.554	0.079	0.077	0.972	0.707	0.712	0.68	0.939
Compound_748	O=CC1CC2CC(C1C)C2(C)C	0.972	0.351	0.122	0.492	0.377	0.623	0.817	0.351	0.419	0.999	0.751
Compound_749	O=C1C=C(C(O1)O)C	0.921	0.309	0.191	0.613	0.162	0.14	0.875	0.996	0.873	0.938	0.512
Compound_750	ClP(=O)(Oc1ccccc1)Oc1ccccc1	0.961	0.675	0.808	0.745	0.589	0.041	0.985	0.734	0.974	0.969	0.649
Compound_751	NCCNCCN	0.032	0.03	0.019	0.346	0.01	0.002	0.0	0.014	0.149	0.134	0.258
Compound_752	O=C(c1ccccc1I)Nc1ccccc1	0.952	0.658	0.991	0.859	0.233	0.688	0.941	0.953	0.43	0.994	0.73
Compound_753	O=NN(C1CCCCC1)C1CCCCC1	0.367	0.262	0.232	0.447	0.103	0.879	0.002	0.59	0.695	0.973	0.609
Compound_754	C=CC(C(c1ccc(cc1)Cl)O)C	0.394	0.215	0.523	0.53	0.36	0.349	0.932	0.682	0.311	0.912	0.332
Compound_755	CCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C	0.826	0.012	0.104	0.465	0.17	0.111	0.959	0.78	0.351	0.788	0.877
Compound_756	O=C1C=Cc2c(C1=NNc1cc(C)c(cc1S(=O)(=O)O)Cl)cccc2	0.654	0.483	0.908	0.462	0.753	0.652	0.955	0.784	0.477	0.881	0.199
Compound_757	CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C	0.275	0.817	0.727	0.594	0.537	0.67	0.884	0.044	0.646	0.332	0.088
Compound_758	NNc1ccc(cc1)Cl	0.842	0.327	0.851	0.631	0.308	0.716	0.996	0.676	0.757	0.723	0.277
Compound_759	OC(=O)[C@@H]1CC[C@H](CC1)c1ccc(cc1)Cl	0.634	0.202	0.233	0.277	0.713	0.444	0.991	0.115	0.111	0.712	0.119
Compound_760	CCN(C)C	0.282	0.148	0.005	0.121	0.012	0.016	0.009	0.268	0.491	0.735	0.287
Compound_761	ClCCC(=O)Cl	0.924	0.063	0.27	0.662	0.24	0.081	0.997	0.998	0.82	0.99	0.991
Compound_762	O=C1C=C(C(=O)O1)C	0.848	0.297	0.665	0.645	0.168	0.011	0.982	1.0	0.913	0.948	0.786
Compound_763	CC(=O)c1ccc(cc1)O	0.95	0.151	0.698	0.613	0.63	0.967	0.619	0.51	0.696	0.158	0.088
Compound_764	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.952	0.707	0.005	0.556	0.721	0.814	0.335	0.72	0.389	0.39	0.773
Compound_765	OC(=O)c1ccnc(c1)C(=O)O	0.097	0.157	0.267	0.331	0.05	0.114	0.016	0.101	0.461	0.052	0.479
Compound_766	OCC(C(Br)(Br)Br)(C)C	0.76	0.066	0.086	0.62	0.132	0.075	0.956	0.402	0.665	0.498	0.879
Compound_767	COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1	0.45	0.675	0.411	0.249	0.508	0.666	0.08	0.187	0.166	0.011	0.288
Compound_768	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.952	0.516	0.272	0.161	0.411	0.666	0.282	0.041	0.95	0.026	0.065
Compound_769	Oc1ccc(c(c1)C(F)(F)F)N	0.602	0.511	0.916	0.666	0.737	0.199	0.936	0.971	0.617	0.378	0.985
Compound_770	CC(=CC#N)O	0.891	0.302	0.115	0.53	0.255	0.01	0.866	0.951	0.781	0.867	0.927
Compound_771	CCCCCCCCCc1ccccc1O	0.756	0.293	0.529	0.567	0.283	0.327	0.434	0.948	0.95	0.99	0.664
Compound_772	FC(C(C(F)(F)F)(F)F)(C(F)(F)F)F	0.944	0.065	0.745	0.648	0.321	0.023	0.974	0.303	0.246	1.0	0.9
Compound_773	OC(=O)CCSCC1OC2OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC6C(OC(OC1C(C2O)O)C(O)C6O)CSCCC(=O)O)C(O)C5O)CSCCC(=O)O)C(O)C4O)CSCCC(=O)O)C(C3O)O)CSCCC(=O)O	0.494	0.486	0.01	0.153	0.857	0.679	0.285	0.015	0.312	0.116	0.108
Compound_774	CCCCCCCCP(=O)(CCCCCC)CCCCCC	0.935	0.423	0.286	0.593	0.869	0.695	1.0	0.971	0.985	1.0	0.865
Compound_775	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC	0.359	0.412	0.172	0.248	0.299	0.644	0.069	0.247	0.363	0.575	0.349
Compound_776	O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CC=CCCCC(=O)OC(C)C)O	0.901	0.519	0.164	0.569	0.79	0.736	0.511	0.964	0.581	0.781	0.09
Compound_777	FC(C(=NOCC1OCCO1)c1ccc(cc1)Cl)(F)F	0.711	0.495	0.331	0.568	0.673	0.878	0.996	0.839	0.299	0.76	0.842
Compound_778	CCCCCCCCN=c1ccn(cc1)CCCCCCCCCCn1ccc(=NCCCCCCCC)cc1	0.532	0.479	0.694	0.36	0.388	0.699	0.802	0.17	0.683	0.074	0.331
Compound_779	OCC(COc1c(C)cc(cc1Br)Br)O	0.292	0.226	0.175	0.626	0.678	0.772	0.095	0.143	0.301	0.957	0.45
Compound_780	Clc1cc2c(cc1Cl)oc1c2c(Cl)c(c(c1)Cl)Cl	0.773	0.543	0.992	0.586	0.797	0.828	0.922	0.97	0.725	0.999	0.991
Compound_781	NC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.415	0.236	0.22	0.194	0.147	0.098	0.581	0.006	0.329	0.421	0.275
Compound_782	NCC(=O)CCC(=O)OC	0.053	0.069	0.05	0.422	0.013	0.014	0.004	0.018	0.37	0.025	0.078
Compound_783	BrCC(Cn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C)Br	0.245	0.329	0.365	0.671	0.328	0.218	0.025	0.993	0.294	0.307	0.698
Compound_784	COCCCOc1cc(ccc1OC)CC(C(C)C)CC(C1OC(=O)C(C1)C(C)C)N=N#N	0.474	0.502	0.191	0.529	0.079	0.335	0.476	0.706	0.283	0.257	0.303
Compound_785	Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl	0.756	0.721	0.468	0.66	0.631	0.911	0.847	0.503	0.431	0.991	0.373
Compound_786	CC(C1N(CC(=O)O)C(=O)C1C(O)C)C(=O)Sc1ccc(cc1)Cl	0.212	0.474	0.097	0.391	0.539	0.429	0.048	0.158	0.126	0.071	0.281
Compound_787	Sc1ccccc1	0.931	0.298	0.863	0.611	0.117	0.231	0.998	0.173	0.972	0.999	0.44
Compound_788	O=C1N(Cc2ccccc2)C(=O)C2C1C2(C)C	0.148	0.605	0.468	0.482	0.043	0.21	0.066	0.085	0.457	0.018	0.253
Compound_789	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)ccc(c1)O	0.494	0.374	0.939	0.698	0.938	0.747	0.981	0.807	0.421	0.976	0.98
Compound_790	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)C)Oc1ccc(cc1)C(C)C)C	0.78	0.549	0.886	0.62	0.943	0.473	0.984	0.266	0.404	0.968	0.666
Compound_791	CC(OP(=O)(OC(C)C)SCc1ccccc1)C	0.802	0.374	0.896	0.551	0.155	0.092	0.993	0.954	0.695	0.97	0.454
Compound_792	Cc1ccc(cn1)C(=O)Cc1ccc(cc1)S(=O)(=O)C	0.171	0.471	0.689	0.498	0.266	0.406	0.018	0.615	0.372	0.01	0.124
Compound_793	NCc1cc(N)ccc1O	0.44	0.36	0.943	0.614	0.185	0.258	0.013	0.987	0.534	0.025	0.521
Compound_794	O=C1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	0.274	0.488	0.373	0.672	0.31	0.455	0.832	0.579	0.319	0.933	0.286
Compound_795	S=c1[nH]c(=S)[nH]c(=S)[nH]1	0.602	0.255	0.214	0.419	0.41	0.283	0.123	0.037	0.973	0.907	0.696
Compound_796	OCc1nc(Cl)c(c(c1Cl)Cl)Cl	0.338	0.193	0.381	0.561	0.354	0.499	0.931	0.896	0.732	0.295	0.664
Compound_797	N#CC(c1cccc(c1)C(=O)O)C	0.295	0.173	0.075	0.371	0.419	0.131	0.759	0.635	0.593	0.024	0.381
Compound_798	OCc1ccccc1N	0.271	0.357	0.871	0.438	0.047	0.121	0.901	0.765	0.649	0.008	0.761
Compound_799	O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)c1ccccc1	0.045	0.63	0.232	0.5	0.032	0.402	0.028	0.554	0.296	0.551	0.171
Compound_800	CC=CC=CC1OC(O)(C(C(=O)NCC=CC=C(C(C(C2OC(C(C2O)O)C=CC=CC=C(C(=O)c2c(=O)ccn(c2O)C)C)C)OC)C)CC)C(C(C1(C)C)OC1OC(C)C(C(C1O)OC)OC1OC(C)C(C(C1OC)O)OC)O	0.605	0.428	0.004	0.36	0.84	0.829	0.093	0.809	0.434	0.304	0.646
Compound_801	NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccccc1)CCC2)Cc1ccccc1)C(C)C	0.846	0.536	0.006	0.203	0.754	0.885	0.861	0.012	0.387	0.463	0.488
Compound_802	CCCCCCC1CCC(=O)O1	0.87	0.397	0.104	0.58	0.093	0.089	0.998	0.13	0.359	0.998	0.655
Compound_803	NCCC(c1ccccc1Cl)(c1ccccc1)O	0.045	0.408	0.427	0.505	0.451	0.366	0.015	0.031	0.186	0.006	0.564
Compound_804	CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC	0.95	0.011	0.296	0.734	0.217	0.159	0.998	0.631	0.35	0.998	0.876
Compound_805	OCCC(OC)(C)C	0.712	0.072	0.023	0.443	0.026	0.024	0.396	0.4	0.26	0.02	0.661
Compound_806	OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1	0.045	0.636	0.454	0.349	0.196	0.97	0.039	0.266	0.423	0.003	0.113
Compound_807	O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C	0.831	0.613	0.097	0.634	0.284	0.472	0.968	0.989	0.633	0.444	0.805
Compound_808	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C	0.474	0.62	0.005	0.279	0.638	0.098	0.014	0.882	0.496	0.028	0.189
Compound_809	CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1c(S2)cccc1	0.053	0.682	0.016	0.031	0.852	0.258	0.013	0.089	0.16	0.004	0.137
Compound_810	Clc1cc(Cl)cc(c1)c1ccccc1	0.992	0.471	0.955	0.817	0.695	0.561	0.992	0.497	0.907	0.988	0.656
Compound_811	O=N(=O)c1ccc(cc1)n1cc(nc1C)N(=O)=O	0.387	0.235	0.439	0.556	0.332	0.098	0.085	0.543	0.586	0.891	0.845
Compound_812	COC(=O)C(C(C(OC(=C(F)F)F)(F)F)(F)F)(F)F	0.867	0.219	0.843	0.659	0.274	0.038	0.998	0.982	0.46	0.996	0.876
Compound_813	CCCCCCCCC=CCCCCCCCC(=O)OCC(CCCC)CC	0.964	0.016	0.408	0.713	0.391	0.074	0.998	0.84	0.321	1.0	0.942
Compound_814	O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)O	0.09	0.355	0.006	0.193	0.281	0.099	0.01	0.043	0.138	0.002	0.206
Compound_815	CCOc1ccc(c2c1nccc2)S(=O)(=O)O	0.556	0.484	0.963	0.468	0.545	0.644	0.099	0.624	0.296	0.521	0.554
Compound_816	N#CC(c1cccc(c1)C(=O)Cl)C	0.828	0.223	0.598	0.603	0.361	0.215	0.963	0.968	0.687	0.972	0.935
Compound_817	CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC	0.368	0.617	0.827	0.343	0.905	0.632	0.076	0.513	0.632	0.933	0.922
Compound_818	C[N+](C)(C)C	0.65	0.239	0.118	0.487	0.11	0.037	0.057	0.293	0.385	0.64	0.173
Compound_819	CC(C(c1ccccc1)(C#N)CC(N(C)C)C)C	0.446	0.288	0.049	0.259	0.249	0.18	0.132	0.285	0.425	0.024	0.41
Compound_820	CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=NO)N)C1CCCCC1	0.197	0.423	0.19	0.285	0.131	0.43	0.814	0.015	0.358	0.643	0.355
Compound_821	CCOC(=O)c1cnc(nc1NCc1ccc(c(c1)Cl)OC)N1CCCC1CO	0.505	0.571	0.169	0.535	0.479	0.537	0.173	0.791	0.259	0.518	0.791
Compound_822	Clc1nc(c(c(c1Cl)Cl)Cl)C(Cl)(Cl)Cl	0.648	0.324	0.759	0.648	0.668	0.816	0.99	0.988	0.439	0.983	0.32
Compound_823	Cc1ccc(c(c1)N(=O)=O)N	0.935	0.143	0.956	0.6	0.487	0.026	0.985	0.981	0.828	0.996	0.826
Compound_824	Nc1nc(=O)c2c([nH]1)nc[nH]2	0.095	0.448	0.436	0.386	0.141	0.739	0.001	0.203	0.389	0.025	0.416
Compound_825	Cc1cc(nc(n1)Cl)N(C)C	0.438	0.378	0.578	0.538	0.215	0.279	0.179	0.309	0.175	0.521	0.015
Compound_826	OC1CCCCCCCCCC2=C1OCCC2	0.934	0.49	0.093	0.52	0.386	0.588	0.791	0.44	0.453	0.215	0.077
Compound_827	Nc1cccc2c1ccc(c2)S(=O)(=O)O	0.775	0.268	0.989	0.516	0.817	0.552	0.885	0.9	0.491	0.14	0.561
Compound_828	CCCC=CCCCCCCCOC(=O)C	0.982	0.009	0.235	0.728	0.526	0.06	0.998	0.986	0.905	1.0	0.942
Compound_829	CCCCOC(=O)CC#N	0.845	0.09	0.14	0.723	0.17	0.039	0.979	0.966	0.553	0.935	0.939
Compound_830	N#CCC(CC(C#N)(C)C)C	0.97	0.092	0.047	0.368	0.329	0.076	0.591	0.492	0.7	0.43	0.794
Compound_831	SCC(=O)OCCCCCC(C)C	0.811	0.048	0.313	0.655	0.185	0.17	0.991	0.269	0.651	0.941	0.734
Compound_832	Brc1cnc(c(c1)OC(c1c(Cl)ccc(c1Cl)F)C)N	0.561	0.624	0.882	0.679	0.522	0.565	0.046	0.921	0.47	0.975	0.63
Compound_833	O=C=NCCC(CC(CN=C=O)(C)C)C	0.896	0.148	0.393	0.4	0.073	0.249	0.207	0.096	0.674	0.552	0.465
Compound_834	CCC(CC)C	0.909	0.098	0.232	0.443	0.032	0.006	0.976	0.464	0.841	0.999	0.743
Compound_835	OCC1OC(Oc2ccc(cc2)O)C(C(C1O)O)O	0.421	0.366	0.083	0.464	0.651	0.561	0.107	0.032	0.702	0.278	0.127
Compound_836	ClCCOc1ccc(cc1)N(=O)=O	0.961	0.393	0.942	0.766	0.891	0.839	0.988	0.932	0.29	0.929	0.878
Compound_837	NCCC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](Cc2ccc(cc2)OCC)C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CC(=O)N)[C@H](O)C)[C@H](CC)C	0.745	0.606	0.001	0.338	0.387	0.755	0.008	0.039	0.246	0.1	0.561
Compound_838	O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O	0.975	0.323	0.935	0.574	0.07	0.196	0.996	0.989	0.765	0.999	0.862
Compound_839	COc1cc(ccc1OC)C(C(C)C)(CCCNCCc1ccc(c(c1)OC)O)C#N	0.046	0.522	0.015	0.419	0.298	0.42	0.023	0.334	0.378	0.005	0.5
Compound_840	COc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.053	0.707	0.014	0.109	0.85	0.439	0.013	0.022	0.3	0.948	0.45
Compound_841	CCSc1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1	0.071	0.611	0.155	0.251	0.738	0.316	0.1	0.486	0.058	0.077	0.104
Compound_842	C=CN1CCCCCC1=O	0.36	0.405	0.259	0.592	0.17	0.282	0.102	0.857	0.328	0.982	0.553
Compound_843	ClCCCN(C)C	0.453	0.257	0.003	0.195	0.099	0.094	0.203	0.864	0.056	0.096	0.833
Compound_844	O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)c1ccccc1)c1ccccc1	0.445	0.399	0.314	0.393	0.796	0.82	0.027	0.308	0.408	0.051	0.289
Compound_845	OC(=O)CC#N	0.612	0.102	0.027	0.129	0.212	0.048	0.751	0.529	0.456	0.004	0.693
Compound_846	CC[NH2+]C[C@@H](c1cccc(c1)O)O	0.01	0.159	0.145	0.33	0.026	0.001	0.001	0.116	0.141	0.002	0.085
Compound_847	CCCCCCCCCCCCCCCCOC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.891	0.34	0.667	0.675	0.859	0.991	0.633	0.746	0.846	0.889	0.688
Compound_848	O=C1CC[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)Cl)C	0.954	1.0	0.063	0.948	0.788	0.928	0.717	0.998	0.066	0.929	0.093
Compound_849	Cc1ccccc1CN1CCN(CC1)CCOC(c1ccccc1Cl)c1ccccc1	0.06	0.519	0.272	0.178	0.561	0.294	0.004	0.299	0.257	0.615	0.245
Compound_850	OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C	0.013	0.62	0.007	0.536	0.28	0.037	0.321	0.002	0.218	0.012	0.023
Compound_851	O=C(c1cccnc1)O[C@@H]1[C@@H](COC(=O)c2cccnc2)O[C@]([C@H]1OC(=O)c1cccnc1)(O)COC(=O)c1cccnc1	0.316	0.551	0.651	0.561	0.661	0.647	0.952	0.006	0.124	0.116	0.784
Compound_852	O=C(C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)Cl)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.635	0.61	0.992	0.66	0.662	0.648	0.773	0.836	0.458	0.934	0.854
Compound_853	O=C1CC(=O)N(c2c(N1)ccc(c2)Cl)c1ccccc1	0.812	0.632	0.982	0.534	0.657	0.674	0.995	0.935	0.49	0.488	0.9
Compound_854	Clc1ccc(cc1)c1ccc(cc1Cl)Cl	0.992	0.396	0.901	0.788	0.808	0.494	0.98	0.477	0.905	0.986	0.648
Compound_855	CC(CCCCCCCCCCOC(=O)CC(S(=O)(=O)O)C(=O)OCCCCCCCCCCC(C)C)C	0.66	0.069	0.308	0.45	0.208	0.292	0.936	0.643	0.413	0.852	0.274
Compound_856	OCCN1C(=O)c2c(C1=O)cccc2	0.121	0.44	0.313	0.474	0.026	0.31	0.172	0.017	0.24	0.001	0.096
Compound_857	CN(c1nc(=O)c(c([nH]1)C)C)C	0.123	0.362	0.15	0.384	0.053	0.027	0.01	0.013	0.497	0.15	0.338
Compound_858	N#Cc1ccc(cc1)C=Cc1ccc(cc1)C=Cc1cccc(c1)C#N	0.941	0.698	0.846	0.672	0.938	0.559	0.996	0.869	0.936	0.987	0.983
Compound_859	CCCCOP(=O)(CCC(OC(=O)C)C#N)C	0.304	0.105	0.237	0.549	0.843	0.541	0.977	0.902	0.682	0.721	0.82
Compound_860	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	0.993	0.047	0.309	0.578	0.257	0.246	1.0	0.989	1.0	1.0	0.819
Compound_861	O=C(C(Oc1ccc(c(c1Cl)C)Cl)C)Nc1ccccc1	0.497	0.642	0.986	0.789	0.351	0.579	0.951	0.602	0.511	0.923	0.661
Compound_862	ClC(=C(C(C(=O)O)(Cl)Cl)Cl)Cl	0.728	0.194	0.047	0.5	0.56	0.357	0.997	0.999	0.404	0.884	0.954
Compound_863	Cc1cccc(c1)NC(=O)C1=Cc2ccccc2C(=NNc2ccc3c(c2)C(=O)c2c3ccc(c2)NN=C2C(=O)C(=Cc3c2cccc3)C(=O)Nc2ccccc2Cl)C1=O	0.701	0.619	0.999	0.8	0.925	0.803	0.984	0.986	0.421	0.985	0.81
Compound_864	CCCCCC(COC(=O)OCC(CCCCC)CCC)CCC	0.931	0.02	0.166	0.572	0.143	0.154	0.997	0.158	0.672	0.998	0.474
Compound_865	COCCCNC(=O)C(C(C(C(CO)O)O)O)O	0.018	0.2	0.002	0.279	0.018	0.062	0.002	0.037	0.285	0.006	0.037
Compound_866	Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)C	0.93	0.633	0.783	0.738	0.865	0.923	0.504	0.804	0.645	0.992	0.971
Compound_867	O=C(C(NC(=O)c1ccccc1)Cc1ccc(cc1)O)Nc1ccc(cc1)C(=O)O	0.287	0.593	0.282	0.521	0.909	0.931	0.132	0.385	0.388	0.27	0.092
Compound_868	Clc1cc(C)c2c(c1)SC(=C1S(=O)c3c(C1=O)c(C)cc(c3)Cl)C2=O	0.542	0.746	0.952	0.674	0.725	0.669	0.936	0.781	0.578	0.947	0.705
Compound_869	Cn1cnc2c1c(N)ncn2	0.35	0.704	0.358	0.404	0.208	0.315	0.012	0.165	0.932	0.488	0.151
Compound_870	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C	0.425	0.628	0.078	0.309	0.172	0.499	0.211	0.08	0.37	0.057	0.288
Compound_871	Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1	0.64	0.62	0.606	0.57	0.642	0.765	0.953	0.089	0.466	0.048	0.525
Compound_872	OCCCOC(C(C(OCCCO)COCCCO)OCCCO)C(OCCCO)COCCCO	0.909	0.148	0.066	0.524	0.277	0.604	0.289	0.28	0.133	0.806	0.376
Compound_873	OC(=O)CC1CCc2c1n(Cc1ccc(cc1)Cl)c1c2cc(cc1S(=O)(=O)C)F	0.568	0.506	0.387	0.243	0.742	0.637	0.98	0.185	0.284	0.399	0.335
Compound_874	Ic1cc(O)c(c(c1)I)S(=O)(=O)O	0.519	0.437	0.763	0.482	0.546	0.526	0.511	0.77	0.386	0.904	0.242
Compound_875	O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O	0.359	0.493	0.101	0.195	0.381	0.357	0.961	0.029	0.456	0.123	0.237
Compound_876	Nc1cccc(c1)C(F)(F)F	0.911	0.297	0.922	0.62	0.132	0.075	0.982	0.872	0.561	0.926	0.5
Compound_877	Fc1ccc(cc1)N(=O)=O	1.002	0.191	0.87	0.677	0.229	0.199	0.999	0.965	0.732	0.997	0.847
Compound_878	CCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.566	0.095	1.0	0.967	0.933	1.0	0.973
Compound_879	OC(=O)CCC(C(C(F)(F)F)(F)F)(F)F	0.689	0.025	0.408	0.571	0.293	0.024	0.86	0.512	0.034	0.043	0.416
Compound_880	Cc1cc(C)cc(c1)C(C)(C)C	0.653	0.095	0.786	0.576	0.063	0.075	0.749	0.327	0.882	0.996	0.237
Compound_881	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.649	0.905	0.016	0.125	0.807	0.886	0.021	0.858	0.058	0.957	0.225
Compound_882	Cc1cccc(c1OP(=O)(Oc1c(C)cccc1C)Oc1cccc(c1)OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)C	0.777	0.655	0.918	0.654	0.946	0.569	0.984	0.716	0.538	0.721	0.755
Compound_883	OCC(CO)O	0.569	0.113	0.051	0.388	0.09	0.098	0.212	0.035	0.092	0.118	0.114
Compound_884	ClC(=O)c1cccc(c1)C(=O)Cl	0.901	0.131	0.892	0.689	0.066	0.098	0.996	0.97	0.903	0.974	0.925
Compound_885	CC(=O)Nc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.849	0.889	0.948	0.714	0.86	0.992	0.658	0.977	0.622	0.86	0.789
Compound_886	CN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.053	0.648	0.006	0.227	0.197	0.585	0.006	0.137	0.318	0.296	0.212
Compound_887	CCCCCCCCCNC(=O)CCCCC(=O)OO	0.245	0.072	0.066	0.335	0.022	0.078	0.001	0.218	0.393	0.144	0.122
Compound_888	CCCCCC1C(CCC1=O)CC(=O)OC	0.881	0.359	0.162	0.513	0.006	0.017	0.636	0.812	0.33	0.947	0.794
Compound_889	Clc1ccc(c(c1)C)N	0.657	0.173	0.98	0.625	0.251	0.277	0.999	0.955	0.879	0.985	0.249
Compound_890	CNCC(=O)O	0.021	0.053	0.021	0.131	0.049	-0.0	0.0	0.049	0.095	0.0	0.035
Compound_891	O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O	0.947	0.409	0.322	0.445	0.24	0.864	0.028	0.869	0.687	0.984	0.701
Compound_892	Oc1ccc(cc1)C(=O)c1ccc(cc1O)O	0.97	0.776	0.936	0.821	0.92	0.982	0.99	0.902	0.882	0.832	0.703
Compound_893	CCC(c1ccc(cc1)O)(C)C	0.87	0.105	0.399	0.586	0.743	0.902	0.823	0.145	0.755	0.776	0.264
Compound_894	CC(=Cc1cncn1Cc1ccccc1)CCC=C(C)C	0.569	0.717	0.877	0.615	0.153	0.887	0.231	0.904	0.891	0.221	0.179
Compound_895	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.052	0.727	0.017	0.2	0.904	0.18	0.953	0.094	0.411	0.001	0.918
Compound_896	CCCCCC(=O)OCC	0.746	0.003	0.551	0.723	0.06	0.028	0.987	0.592	0.059	0.998	0.912
Compound_897	CN(CC=C(c1cccnc1)c1ccc(cc1)Br)C	0.24	0.558	0.022	0.302	0.196	0.643	0.004	0.021	0.44	0.041	0.087
Compound_898	CCC(c1ccccc1)(C#N)CC	0.896	0.224	0.487	0.634	0.406	0.103	0.695	0.59	0.696	0.731	0.755
Compound_899	CC(=O)Nc1cc(C(=O)O)c(c(c1I)NC(=O)C)I	0.106	0.512	0.083	0.361	0.292	0.243	0.016	0.011	0.157	0.066	0.123
Compound_900	Cc1ccc2c(c1)C(C)(C)CC2(C)C	0.635	0.299	0.553	0.586	0.177	0.273	0.208	0.694	0.997	0.998	0.5
Compound_901	CCOC(=O)CC(=O)COCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	0.102	0.572	0.038	0.468	0.199	0.665	0.887	0.005	0.398	0.038	0.334
Compound_902	FC(COc1cccnc1Cl)(F)F	0.569	0.352	0.825	0.713	0.236	0.22	0.79	0.902	0.323	0.995	0.951
Compound_903	CC(CC(N)(C)C)(C)C	0.201	0.022	0.123	0.376	0.02	0.047	0.013	0.015	0.728	0.239	0.133
Compound_904	ClC1C(Cl)C(C(C1(Cl)Cl)Cl)(Cl)Cl	0.96	0.35	0.627	0.578	0.685	0.655	0.991	0.833	0.394	0.998	0.697
Compound_905	CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.39	0.619	0.086	0.663	0.014	0.883	0.917	0.667	0.95	0.023	0.085
Compound_906	CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.068	0.532	0.024	0.312	0.08	0.235	0.003	0.075	0.297	0.071	0.105
Compound_907	COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC	0.556	0.767	0.016	0.34	0.587	0.622	0.388	0.061	0.058	0.478	0.713
Compound_908	CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(CC1)CC	0.656	0.837	0.075	0.325	0.093	0.628	0.115	0.963	0.201	0.923	0.093
Compound_909	OC(=O)C(c1ccc(cc1)C(c1ccc(cc1)N)(C)C)(C)C	0.228	0.67	0.373	0.174	0.645	0.916	0.996	0.004	0.423	0.024	0.878
Compound_910	O=C1NC(=O)C2C1C1C(=C(c3ccccn3)c3ccccc3)C2C=C1C(c1ccccn1)(c1ccccc1)O	0.627	0.695	0.636	0.455	0.624	0.639	0.883	0.915	0.391	0.159	0.954
Compound_911	ClCCCl	0.896	0.063	0.433	0.611	0.316	0.124	0.952	0.983	0.978	0.998	0.933
Compound_912	OC(=C1C(=O)CC(CC1=O)C(=O)O)C1CC1	0.802	0.497	0.061	0.27	0.038	0.082	0.749	0.831	0.361	0.515	0.352
Compound_913	CC(CCC1CCCCC1)(O)C	0.917	0.131	0.057	0.517	0.114	0.035	0.832	0.412	0.532	0.713	0.203
Compound_914	O=C([C@@H](c1ccccc1)NC(=O)N1CCN(C1=O)S(=O)(=O)C)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.273	0.719	0.001	0.075	0.459	0.263	0.034	0.104	0.351	0.639	0.425
Compound_915	CCN(C(=O)SCc1ccc(cc1)Cl)CC	0.247	0.331	0.472	0.629	0.233	0.356	0.53	0.899	0.151	0.997	0.23
Compound_916	OC(=O)c1cccc2c1OC(O2)(F)F	0.249	0.313	0.262	0.336	0.463	0.244	0.287	0.619	0.207	0.758	0.605
Compound_917	O=N(=O)c1ccc2c(c1)c1ccccc1[nH]2	0.954	0.698	0.988	0.513	0.755	0.745	0.998	0.978	0.891	0.996	0.924
Compound_918	OCCNc1ccc(cc1N(=O)=O)N(CCO)CCO	0.466	0.094	0.622	0.394	0.611	0.098	0.001	0.628	0.376	0.227	0.656
Compound_919	Clc1cnc2c(c1)ccc(c2C(=O)O)Cl	0.38	0.252	0.955	0.423	0.548	0.098	0.25	0.813	0.852	0.488	0.874
Compound_920	O=CCCCC=O	0.824	0.093	0.273	0.473	0.034	0.382	0.991	0.957	0.777	0.724	0.918
Compound_921	C=CNC=O	0.16	0.168	0.241	0.357	0.061	0.091	0.003	0.899	0.733	0.992	0.783
Compound_922	N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C	0.355	0.73	0.933	0.766	0.531	0.898	0.966	0.954	0.95	0.016	0.75
Compound_923	CC(CC(=CC=CC(=O)C)C)C	0.942	0.082	0.908	0.628	0.207	0.055	0.348	0.948	0.871	0.999	0.965
Compound_924	O[C@H]1C=C2C[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1[C@@H](OC(=O)C(C)(C)C)CC(=O)[C@]1(CC2)C)C)OC(=O)C(C)(C)C	0.875	1.0	0.005	0.675	0.986	0.953	0.023	0.849	0.18	0.921	0.141
Compound_925	Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1	0.952	0.875	0.926	0.754	0.673	0.691	0.414	0.953	0.526	0.028	0.06
Compound_926	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.431	0.498	0.015	0.398	0.569	0.748	0.077	0.047	0.466	0.691	0.169
Compound_927	COc1ccccc1Br	0.962	0.161	0.863	0.688	0.524	0.548	0.993	0.153	0.709	0.992	0.856
Compound_928	BrC(C(C)(C)C)C(=O)NC(c1ccccc1)(C)C	0.158	0.219	0.71	0.415	0.559	0.47	0.039	0.96	0.412	0.771	0.33
Compound_929	N#CC(=C1CCCCC1)c1ccccc1	0.936	0.469	0.485	0.597	0.682	0.184	0.987	0.971	0.925	0.995	0.954
Compound_930	O1CCN(CC1)Sc1nc2c(s1)cccc2	0.666	0.454	0.979	0.499	0.551	0.685	0.053	0.106	0.729	0.197	0.255
Compound_931	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O	0.439	0.527	0.903	0.684	0.93	0.859	0.993	0.091	0.464	0.868	0.876
Compound_932	ClCCl	0.923	0.079	0.518	0.607	0.662	0.305	0.886	0.983	0.947	0.999	0.885
Compound_933	Nc1nc(=O)c2c([nH]1)ncn2C	0.094	0.42	0.198	0.348	0.081	0.112	0.001	0.015	0.511	0.007	0.152
Compound_934	CC(=O)C=C	0.936	0.145	0.658	0.631	0.142	0.015	0.979	0.978	0.925	1.0	0.892
Compound_935	COC(=O)CC(=O)CC(=O)OC	0.594	0.011	0.327	0.498	0.063	0.046	0.993	0.981	0.511	0.055	0.754
Compound_936	COc1ccccc1P(c1ccccc1OC)CCCP(c1ccccc1OC)c1ccccc1OC	0.393	0.503	0.502	0.598	0.982	0.62	0.995	0.065	0.76	0.942	0.783
Compound_937	CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O	0.828	0.659	0.775	0.578	0.891	0.967	0.98	0.943	0.436	0.971	0.765
Compound_938	CC=CC1=C(N2C(SC1)C(C2=O)N)C(=O)O	0.108	0.207	0.095	0.214	0.605	0.074	0.002	0.766	0.033	0.272	0.066
Compound_939	COc1cc(cc(c1OC)OC)C(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.126	0.678	0.801	0.173	0.835	0.718	0.303	0.723	0.601	0.48	0.684
Compound_940	CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1	0.622	0.511	0.006	0.44	0.611	0.671	0.955	0.187	0.142	0.022	0.153
Compound_941	CC1=CC(=C(C)C)CCC1	0.98	0.191	0.872	0.547	0.184	0.071	0.962	0.886	0.937	0.992	0.661
Compound_942	BrC=C	0.94	0.085	0.433	0.578	0.204	0.048	0.957	0.988	0.918	1.0	0.915
Compound_943	OC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.828	0.021	0.457	0.547	0.49	0.045	0.054	0.987	0.347	0.435	0.912
Compound_944	CCC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.086	0.704	0.751	0.29	0.5	0.533	0.023	0.04	0.416	0.28	0.596
Compound_945	CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC	0.136	0.612	0.09	0.114	0.427	0.68	0.021	0.248	0.398	0.885	0.537
Compound_946	Nc1ccc(c(c1)C(=O)O)O	0.068	0.424	0.217	0.384	0.301	0.175	0.053	0.034	0.749	0.016	0.388
Compound_947	C1CCN2C(=NCCC2)CC1	0.218	0.376	0.167	0.49	0.178	0.442	0.003	0.531	0.814	0.49	0.063
Compound_948	NCCNCCCN	0.024	0.083	0.017	0.311	0.01	0.007	0.0	0.021	0.264	0.091	0.203
Compound_949	CCCCCCCCC=CCCCCCCCCNC(=O)CC(S(=O)(=O)O)C(=O)O	0.211	0.099	0.025	0.199	0.273	0.338	0.238	0.361	0.41	0.084	0.343
Compound_950	Cc1c[nH]c(=O)cc1N	0.102	0.404	0.565	0.395	0.058	0.025	0.009	0.027	0.605	0.027	0.333
Compound_951	CCCCCCCCCCCCCCC(c1cc(O)c(cc1O)Cl)C	0.93	0.338	0.295	0.644	0.838	0.398	0.874	0.986	0.833	0.988	0.905
Compound_952	CCCN1CC(CC2C1Cc1cccc(c1C2)O)NS(=O)(=O)N(CC)CC	0.317	0.579	0.712	0.41	0.065	0.428	0.022	0.06	0.258	0.848	0.304
Compound_953	NCCCN(CCCN)CCCCN(CCCN)CCCN	0.06	0.115	0.007	0.115	0.03	0.231	0.15	0.128	0.308	0.139	0.199
Compound_954	C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)OC(C)(C)C	0.009	0.103	0.005	0.183	0.083	0.011	0.001	0.039	0.374	0.042	0.271
Compound_955	Clc1ccc(cc1)C(=NOCc1ccc(cc1)N(=O)=O)C1CC1	0.632	0.676	0.513	0.654	0.935	0.773	0.998	0.974	0.36	0.985	0.905
Compound_956	CC(=O)OCC(=O)[C@@]12N=C(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)C	0.753	0.89	0.307	0.954	0.437	0.561	0.056	0.489	0.247	0.599	0.23
Compound_957	O=C1N(CC2Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2	0.375	0.619	0.951	0.473	0.819	0.712	0.887	0.477	0.474	0.55	0.47
Compound_958	CCCCNCC(c1ccc(cc1)O)O	0.009	0.235	0.006	0.089	0.058	0.03	0.0	0.014	0.227	0.052	0.017
Compound_959	O=C1C(N)C2N1C(=C(CS2)C)C(=O)O	0.028	0.197	0.059	0.11	0.54	0.049	0.002	0.092	0.023	0.272	0.054
Compound_960	CC(C(NC(=O)N)NC(=O)N)C	0.038	0.143	0.041	0.295	0.023	0.03	0.0	0.01	0.487	0.025	0.142
Compound_961	c1ccc(cc1)COc1ccc(cc1)CCOCC1CC1	0.604	0.621	0.181	0.615	0.898	0.909	0.995	0.482	0.511	0.998	0.957
Compound_962	OC1CC(=CC(C1O)O)C(=O)O	0.72	0.317	0.045	0.279	0.339	0.163	0.06	0.72	0.181	0.369	0.01
Compound_963	Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)O[C@@H](C(=O)OCC1CCCO1)C	0.818	0.692	0.673	0.75	0.465	0.115	0.328	0.88	0.321	0.978	0.759
Compound_964	Clc1ccc2c(c1)[C@H](O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C	0.619	0.598	0.991	0.727	0.674	0.903	0.45	0.667	0.058	0.02	0.41
Compound_965	CCSC(=O)Cl	0.761	0.141	0.761	0.657	0.094	0.074	0.985	0.987	0.233	0.999	0.968
Compound_966	OCc1c(CO)cnc(c1O)C	0.122	0.32	0.069	0.28	0.033	0.247	0.007	0.034	0.474	0.004	0.15
Compound_967	N#CCCn1cncc1	0.363	0.352	0.314	0.589	0.609	0.343	0.017	0.667	0.678	0.11	0.713
Compound_968	Cc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.658	0.631	0.991	0.717	0.711	0.416	0.085	0.931	0.469	0.97	0.717
Compound_969	COC(=O)Oc1cc(N(=O)=O)c(cc1C(C)(C)C)C(C)(C)C	0.825	0.496	0.807	0.67	0.852	0.769	0.737	0.93	0.683	0.22	0.533
Compound_970	ClC(C#N)Br	0.947	0.196	0.273	0.597	0.332	0.126	0.952	0.999	0.91	0.999	0.974
Compound_971	CC(c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)C)C	0.598	0.582	0.434	0.548	0.649	0.259	0.937	0.092	0.311	0.993	0.255
Compound_972	[S-]C(=S)NCC(NC(=S)[S-])C	0.03	0.082	0.542	0.413	0.172	0.224	0.001	0.715	0.655	0.899	0.812
Compound_973	SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)C)CC(=O)N)CCC(=O)O)CCCNC(=N)N)CC(=O)O)CCC(=O)O)N	0.144	0.073	0.001	0.159	0.664	0.654	0.019	0.053	0.405	0.009	0.066
Compound_974	O=N(=O)c1ccc(c2c1cccn2)O	0.754	0.732	0.898	0.5	0.629	0.649	0.052	0.932	0.728	0.991	0.946
Compound_975	OC(=O)C1C(C(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.706	0.556	0.1	0.488	0.839	0.366	0.817	0.957	0.338	0.908	0.844
Compound_976	O=N(=O)c1ccc(c(c1F)Cl)F	0.994	0.213	0.972	0.599	0.671	0.245	1.0	0.996	0.552	0.999	0.928
Compound_977	NC(=O)c1ncn2c1nnn(c2=O)C	0.238	0.334	0.01	0.252	0.093	0.223	0.001	0.057	0.574	0.0	0.119
Compound_978	ONc1ccccc1	0.961	0.495	0.926	0.66	0.115	0.79	0.982	0.845	0.879	0.972	0.513
Compound_979	CCCC(CC(Cc1ccc(cc1)Nc1ccc(cc1)CC(CC(CCCO)C)C)C)C	0.876	0.329	0.375	0.443	0.611	0.973	0.956	0.683	0.298	0.815	0.662
Compound_980	CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(c(c1O)Cl)CC	0.785	0.588	0.631	0.561	0.684	0.555	0.971	0.868	0.482	0.642	0.254
Compound_981	Clc1ccc(cc1)c1ccccc1Cl	0.984	0.396	0.912	0.777	0.807	0.685	0.981	0.087	0.931	0.986	0.648
Compound_982	NNC(=S)N	0.515	0.093	0.883	0.363	0.477	0.159	0.167	0.259	0.968	0.928	0.297
Compound_983	N#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.991	0.97	0.013	0.787	0.972	0.824	0.065	0.398	0.264	0.417	0.343
Compound_984	SC(=S)NC#N	0.476	0.16	0.139	0.278	0.345	0.244	0.139	0.034	1.001	0.998	0.848
Compound_985	CN1CCC(CC1)N(c1ccccc1)Cc1ccccc1	0.332	0.578	0.071	0.103	0.246	0.829	0.004	0.023	0.29	0.009	0.058
Compound_986	CCOC(=O)C	0.801	0.038	0.577	0.612	0.049	0.017	0.97	0.262	0.687	0.837	0.895
Compound_987	CC=CP(=O)(O)O	0.514	0.118	0.157	0.379	0.663	0.125	0.992	0.745	0.877	0.841	0.404
Compound_988	CCn1c2ccccc2c2c1cc1oc3c(Cl)c4nc5cc6c(cc5oc4c(c3nc1c2)Cl)[nH]c1c6cccc1	0.721	0.544	0.984	0.534	0.716	0.653	0.991	0.317	0.519	0.95	0.879
Compound_989	Ic1ccc(c(c1)Cc1ccc(cc1)OC1COCC1)Cl	0.242	0.515	0.832	0.688	0.957	0.845	0.471	0.857	0.374	0.992	0.929
Compound_990	FC(Oc1ccc2c(c1)[nH]c(=S)[nH]2)F	0.641	0.563	0.761	0.586	0.317	0.551	0.11	0.407	0.679	0.968	0.921
Compound_991	OCCc1ccccc1	0.117	0.105	0.905	0.496	0.034	0.144	0.995	0.745	0.175	0.085	0.266
Compound_992	OC(=O)C(Br)Cl	0.67	0.033	0.047	0.438	0.566	0.126	0.959	0.998	0.759	0.63	0.962
Compound_993	CCN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1	0.057	0.481	0.048	0.054	0.06	0.409	0.001	0.02	0.089	0.544	0.24
Compound_994	CCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CC	0.917	0.76	0.326	0.601	0.949	0.966	0.963	0.787	0.403	0.802	0.865
Compound_995	OC(=O)C1(C)CCCCC1	0.655	0.107	0.137	0.165	0.108	0.016	0.915	0.221	0.078	0.481	0.084
Compound_996	Brc1cc2Oc3cc(Br)c(cc3Oc2cc1Br)Br	0.931	0.501	0.966	0.698	0.678	0.65	0.978	0.972	0.869	0.983	0.978
Compound_997	CN1CCOC(c2c(C1)cccc2)c1ccccc1	0.053	0.542	0.094	0.055	0.049	0.244	0.001	0.002	0.175	0.031	0.225
Compound_998	COC(=O)c1ccc(cc1N=NC(C(=O)C)C(=O)Nc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1cc(ccc1C(=O)OC)C(=O)OC)C(=O)OC	0.533	0.786	0.998	0.635	0.711	0.859	0.94	0.114	0.447	0.946	0.41
Compound_999	Cc1ccc(cc1)N1C(=O)NC(=O)C(=CC=Cc2ccccc2N(=O)=O)C1=O	0.666	0.628	0.785	0.501	0.712	0.786	0.523	0.986	0.408	0.613	0.52
Compound_1000	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2OC(=O)c1ccccc1)C)C	0.949	1.0	0.117	0.843	0.881	0.987	0.333	0.454	0.154	0.997	0.177