Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC(c1ccc2c(c1)ccc1c2cccc1C)C	0.861	0.493	0.823	0.643	0.687	0.733	0.983	0.981	0.706	0.999	0.911
Compound_2	OCC(N)(C)C	0.072	0.057	0.049	0.397	0.004	0.011	0.341	0.021	0.283	0.0	0.101
Compound_3	C=CC(=O)OCCOC(=O)Nc1cccc(c1)SC	0.805	0.52	0.979	0.816	0.465	0.717	0.851	0.961	0.522	0.358	0.631
Compound_4	CC(Nc1nc(N)nc(n1)Cl)C	0.224	0.175	0.701	0.464	0.026	0.063	0.0	0.09	0.574	0.037	0.025
Compound_5	OC(=O)CC[C@@H](C(=O)O)NC(=O)N	0.005	-0.0	0.008	0.094	0.062	0.006	0.001	0.008	0.321	0.001	0.025
Compound_6	CCCCCCN=C(N=C(N)N)N	0.36	0.124	0.28	0.539	0.032	0.123	0.0	0.348	0.871	0.59	0.156
Compound_7	O=C1c2cccc(c2C(=O)c2c1cccc2Sc1ccccc1)Sc1ccccc1	0.464	0.622	0.913	0.681	0.916	0.888	0.98	0.933	0.75	0.869	0.99
Compound_8	COc1cc(CCNCCCC(c2ccc(c(c2)OC)O)(C(C)C)C#N)ccc1OC	0.043	0.522	0.015	0.419	0.298	0.42	0.023	0.334	0.314	0.005	0.5
Compound_9	OCC(C(C(C(CO)O)O)O)O	0.609	0.079	0.051	0.377	0.05	0.078	0.038	0.041	0.095	0.302	0.075
Compound_10	Oc1ccc(c(c1)Cl)c1ccccc1	0.947	0.758	0.908	0.767	0.971	0.765	0.977	0.879	0.946	0.966	0.954
Compound_11	O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1	0.053	0.737	0.101	0.274	0.093	0.29	0.296	0.074	0.459	0.73	0.293
Compound_12	CC(Sc1c(N)cccc1Cl)C	0.581	0.237	0.977	0.614	0.71	0.557	1.0	0.966	0.589	0.979	0.489
Compound_13	COC(=O)c1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C	0.424	0.688	0.998	0.677	0.366	0.678	0.893	0.507	0.616	0.017	0.403
Compound_14	O=C1CC(C)(C)NC(C1)(C)C	0.159	0.286	0.089	0.352	0.003	0.02	0.007	0.094	0.253	0.574	0.074
Compound_15	OCCCNc1ccc(cc1N(=O)=O)O	0.672	0.306	0.671	0.35	0.773	0.211	0.0	0.531	0.231	0.043	0.64
Compound_16	CC(c1ccc(c(c1)Cl)N1CC=CC1)C(=O)O	0.058	0.484	0.066	0.385	0.438	0.335	0.093	0.612	0.342	0.68	0.327
Compound_17	CNC(=O)Oc1ccc(c(c1)C)N(C)C	0.441	0.518	0.248	0.419	0.353	0.288	0.005	0.957	0.7	0.077	0.158
Compound_18	OC(=O)CP(=O)(CCCCc1ccccc1)O	0.249	0.225	0.015	0.182	0.796	0.385	0.734	0.001	0.331	0.218	0.147
Compound_19	CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C	0.662	0.758	0.007	0.249	0.835	0.691	0.046	0.15	0.374	0.792	0.704
Compound_20	COC(=O)c1c(Br)cc(c(c1C)N)Br	0.763	0.35	0.968	0.546	0.679	0.652	0.99	0.177	0.454	0.627	0.126
Compound_21	O=C1C=C[C@]2([C@H](N1)CC[C@@H]1C2CC[C@]2([C@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F)C)C	0.606	0.888	0.06	0.589	0.924	0.898	0.794	0.871	0.418	0.28	0.087
Compound_22	O=Cc1ccccc1	0.922	0.151	0.403	0.538	0.014	0.201	0.998	0.121	0.928	0.989	0.645
Compound_23	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.978	1.0	0.169	0.908	0.979	0.949	0.059	0.992	0.346	0.989	0.179
Compound_24	CC(=O)CC(=O)OC(C)C	0.691	0.019	0.207	0.483	0.073	0.046	0.991	0.508	0.562	0.174	0.707
Compound_25	CCOC1CCCC(O1)OCC	0.816	0.209	0.528	0.645	0.069	0.066	0.995	0.987	0.297	0.894	0.451
Compound_26	ClC(=O)c1ccccc1	0.951	0.144	0.789	0.694	0.034	0.087	0.999	0.977	0.889	0.998	0.83
Compound_27	CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCCO	0.815	0.253	0.103	0.577	0.844	0.708	0.989	0.527	0.204	0.828	0.623
Compound_28	N#Cc1c(Cl)c(C(=O)N)c(c(c1S(=O)(=O)O)Cl)S(=O)(=O)O	0.444	0.408	0.281	0.316	0.713	0.652	0.31	0.114	0.414	0.114	0.2
Compound_29	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.97	0.991	0.009	0.489	0.991	0.99	0.02	0.286	0.049	0.998	0.918
Compound_30	CCCCCCCCCCCCc1ccc(cc1)OP(=S)(Oc1ccc(cc1)CCCCCCCCCCCC)S	0.849	0.555	0.398	0.414	0.883	0.684	0.689	0.033	0.915	0.998	0.774
Compound_31	c1ccc(cc1)c1cccc2c1cc1ccccc1n2	0.975	0.643	0.987	0.867	0.935	0.611	0.981	0.661	0.859	0.944	0.933
Compound_32	CC(C(=O)O)CCC	0.374	0.02	0.065	0.188	0.033	0.001	0.938	0.116	0.221	0.084	0.189
Compound_33	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2	0.053	0.152	0.689	0.127	0.736	0.85	0.98	0.125	0.95	0.787	0.696
Compound_34	NNc1ccc(cc1)CS(=O)(=O)NC	0.477	0.289	0.372	0.467	0.221	0.811	0.341	0.388	0.451	0.014	0.48
Compound_35	BrC(C(=O)O)Br	0.48	0.032	0.047	0.438	0.541	0.098	0.608	0.998	0.511	0.511	0.923
Compound_36	CCCCCCCCCCCC(=O)Cl	0.992	0.042	0.286	0.72	0.131	0.087	0.999	0.999	0.598	1.0	0.979
Compound_37	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C	0.952	0.658	0.935	0.558	0.905	0.738	0.981	0.607	0.441	0.134	0.918
Compound_38	Clc1cccc(c1)N(=O)=O	0.987	0.124	0.867	0.691	0.553	0.181	1.0	0.971	0.563	0.998	0.886
Compound_39	Nc1nc(c(s1)c1ccccc1)N	0.791	0.732	0.942	0.84	0.078	0.823	0.928	0.198	0.693	0.417	0.087
Compound_40	N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCN(CCc1ccc(c(c1)OC)OS(=O)(=O)O)C	0.112	0.629	0.01	0.127	0.261	0.685	0.019	0.19	0.283	0.389	0.482
Compound_41	OCC(=O)C1[C@H](C)CC2C1(C)CC(O)[C@]1(C2CCC2=CC(=O)C=CC12C)F	0.955	1.0	0.187	0.983	0.725	0.951	0.013	0.015	0.073	0.141	0.042
Compound_42	CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](N(C1)C(=O)CCCCCCCCCCCCCCC)C(=O)O	0.237	0.426	0.024	0.345	0.148	0.303	0.738	0.197	0.353	0.335	0.163
Compound_43	CCCP(=O)(OC)OC	0.873	0.055	0.281	0.565	0.364	0.274	0.999	0.853	0.687	0.86	0.705
Compound_44	NC1=NN(C(=O)C1)C(c1ccc(c(c1)Cl)Cl)C	0.251	0.418	0.565	0.494	0.033	0.463	0.099	0.826	0.416	0.008	0.155
Compound_45	ClC(C(=O)N)Cl	0.401	0.081	0.034	0.307	0.139	0.392	0.783	0.708	0.537	0.896	0.777
Compound_46	C=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.943	0.085	0.865	0.71	0.578	0.038	0.997	0.888	0.253	1.0	0.902
Compound_47	CCCCNc1ccc(cc1)C(=O)OC	0.175	0.481	0.948	0.444	0.04	0.483	0.008	0.037	0.518	0.003	0.056
Compound_48	CN(C(=O)Nc1ccc(cc1)Br)C	0.951	0.253	0.942	0.796	0.289	0.652	0.323	0.239	0.467	0.441	0.08
Compound_49	O=C(c1cc(c(cc1O)Cl)S(=O)(=O)N)Nc1c(C)cccc1C	0.348	0.319	0.071	0.399	0.571	0.638	0.13	0.011	0.405	0.407	0.344
Compound_50	COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N	0.081	0.333	0.073	0.129	0.096	0.43	0.018	0.049	0.111	0.002	0.087
Compound_51	CN(CCOC(c1ccc(cc1)Cl)(c1ccccc1)C)C	0.055	0.328	0.031	0.111	0.54	0.585	0.001	0.023	0.273	0.005	0.283
Compound_52	CON=C(c1ccccc1COc1ccccc1C)C(=O)OC	0.346	0.74	0.722	0.594	0.568	0.578	0.996	0.897	0.267	0.767	0.867
Compound_53	COCCOC	0.754	0.056	0.462	0.516	0.042	0.031	0.971	0.554	0.738	0.92	0.787
Compound_54	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C	0.042	0.469	0.006	0.038	0.019	0.024	0.001	0.008	0.073	0.003	0.074
Compound_55	ClC(=O)Cl	0.903	0.088	0.407	0.641	0.706	0.207	0.893	1.0	0.788	1.0	0.977
Compound_56	CC1CCC(C(=O)C1)C(C)C	0.976	0.147	0.176	0.415	0.059	0.02	0.606	0.51	0.402	0.997	0.418
Compound_57	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.053	0.676	0.019	0.297	0.935	0.799	0.067	0.173	0.432	0.035	0.536
Compound_58	ClS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.927	0.176	0.585	0.673	0.398	0.168	0.994	0.869	0.362	0.975	0.648
Compound_59	CCOc1cc(C=O)ccc1OC1OC(CO)C(C(C1O)O)O	0.194	0.347	0.039	0.397	0.3	0.479	0.021	0.521	0.235	0.785	0.137
Compound_60	CCCCCCCCCCCCCCCC(=O)O	0.754	0.007	0.188	0.131	0.118	0.034	0.995	0.13	0.077	0.901	0.169
Compound_61	C[N+](CC1OC1)(C)C	0.094	0.329	0.076	0.503	0.093	0.027	0.023	0.426	0.193	0.307	0.185
Compound_62	O=S(=O)(c1ccccc1)c1ccccc1	0.767	0.61	0.533	0.588	0.358	0.577	0.983	0.187	0.763	0.991	0.259
Compound_63	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)nc(c1Cl)C	0.058	0.317	0.017	0.127	0.41	0.499	0.028	0.148	0.181	0.026	0.151
Compound_64	CO[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	0.879	0.917	0.062	0.532	0.959	0.943	0.836	0.996	0.884	0.626	0.228
Compound_65	ClCS(=O)(=O)c1ccccc1	0.914	0.43	0.698	0.679	0.128	0.283	0.968	0.864	0.545	0.961	0.359
Compound_66	O=CN(c1nc(OC(=O)N(C)C)c(c(n1)C)C)C	0.548	0.38	0.065	0.468	0.139	0.472	0.004	0.159	0.469	0.111	0.188
Compound_67	CC(CCCCCCCOC(=O)C=CC(=O)OCCCCCCCC(C)C)C	0.988	0.065	0.708	0.769	0.79	0.541	0.998	0.988	0.607	1.0	0.917
Compound_68	CCOC(=O)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C	0.539	0.639	0.765	0.684	0.981	0.823	0.999	0.381	0.304	0.548	0.784
Compound_69	Cc1cccc(c1OP(=O)(Oc1c(C)cccc1C)Oc1ccc(cc1)c1ccc(cc1)OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)C	0.73	0.618	0.947	0.815	0.963	0.572	0.515	0.919	0.724	0.937	0.802
Compound_70	CCC(c1ccccc1)C(=O)OCCN1CCOC(C1C)c1ccccc1	0.063	0.551	0.06	0.18	0.067	0.047	0.005	0.015	0.136	0.052	0.309
Compound_71	CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC	0.952	0.838	0.97	0.421	0.121	0.611	0.0	0.937	0.358	0.722	0.53
Compound_72	OC(C(F)(F)F)C(F)(F)F	0.797	0.091	0.06	0.593	0.267	0.096	0.856	0.177	0.165	0.93	0.963
Compound_73	CCN(C(C(=O)c1ccccc1)C)CC	0.093	0.329	0.202	0.062	0.009	0.109	0.002	0.076	0.302	0.455	0.082
Compound_74	OC=O	0.71	0.112	0.199	0.27	0.475	0.302	0.512	0.652	0.814	0.123	0.777
Compound_75	CCC(C(c1ccccc1)C(=O)OCC[N+](CC)(CC)C)C	0.046	0.673	0.021	0.584	0.034	0.035	0.201	0.015	0.141	0.0	0.068
Compound_76	COc1cc(Cl)c(cc1NC(=O)c1cc2ccccc2cc1O)OC	0.754	0.792	0.98	0.832	0.8	0.691	0.941	0.936	0.455	0.952	0.951
Compound_77	CC(=O)OC1CCC(CC1)NCc1ccccc1N	0.281	0.568	0.129	0.223	0.223	0.268	0.012	0.802	0.526	0.005	0.111
Compound_78	CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1	0.265	0.425	0.028	0.299	0.062	0.664	0.116	0.087	0.355	0.728	0.243
Compound_79	COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C	0.264	0.792	0.041	0.253	0.215	0.809	0.007	0.368	0.273	0.013	0.586
Compound_80	COC(=O)C1CCC(=O)N1	0.009	0.219	0.085	0.292	0.023	0.01	0.005	0.284	0.327	0.005	0.053
Compound_81	CCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.622	0.639	0.11	0.19	0.171	0.178	0.003	0.667	0.024	0.049	0.548
Compound_82	C=CCSC(=O)n1[nH]c(=O)c(c1N)c1ccccc1C	0.245	0.386	0.162	0.56	0.098	0.19	0.607	0.645	0.328	0.01	0.32
Compound_83	CC(=O)NCCCCC(C(=O)O)N	0.012	0.059	0.003	0.155	0.012	0.005	0.0	0.002	0.332	0.001	0.013
Compound_84	O1CC1c1ccccc1	0.311	0.3	0.857	0.538	0.228	0.288	0.996	0.149	0.805	0.986	0.817
Compound_85	O=C(Nc1c(I)cc(c(c1I)C(=O)O)I)CCCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I	0.053	0.505	0.133	0.282	0.093	0.334	0.053	0.295	0.058	0.049	0.087
Compound_86	Oc1ccc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C	0.452	0.773	0.519	0.631	0.385	0.906	0.88	0.162	0.773	0.81	0.72
Compound_87	CC(CCc1ccccc1)NCC(c1ccc(c(c1)C(=O)N)O)O	0.053	0.64	0.001	0.039	0.138	0.729	0.017	0.007	0.123	0.004	0.029
Compound_88	COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1	0.314	0.812	0.759	0.642	0.198	0.914	0.075	0.08	0.404	0.012	0.119
Compound_89	O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C	0.498	0.486	0.011	0.319	0.171	0.098	0.242	0.961	0.33	0.495	0.087
Compound_90	OC(=O)c1ccc(c(c1)N(=O)=O)C	0.596	0.142	0.363	0.392	0.193	0.123	0.923	0.978	0.445	0.937	0.757
Compound_91	NCCC[C@@H]1NC(=O)CNC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)CCCCCCCCC)CC(=O)N)CC(=O)O)C(C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)C)CC(=O)O)CO)C(CC(=O)O)C)CC(=O)c1ccccc1N	0.79	0.738	0.0	0.215	0.748	0.657	0.721	0.051	0.408	0.616	0.75
Compound_92	OCN(c1nc(nc(n1)N(CO)CO)N(CO)CO)CO	0.773	0.319	0.09	0.352	0.166	0.096	0.002	0.345	0.774	0.026	0.466
Compound_93	CCOC(=O)CC(OOC(C)(C)C)(OOC(C)(C)C)C	0.703	0.049	0.253	0.635	0.155	0.064	0.969	0.351	0.248	0.906	0.708
Compound_94	CNc1ccc(cc1)N(=O)=O	0.967	0.181	0.981	0.525	0.059	0.514	0.125	0.995	0.183	0.993	0.798
Compound_95	CC(C(=O)OC(=O)C(C)C)C	0.661	0.035	0.255	0.515	0.072	0.009	0.976	0.865	0.147	0.286	0.852
Compound_96	CCOc1cc(C=O)ccc1O	0.411	0.156	0.37	0.671	0.526	0.171	0.384	0.727	0.224	0.646	0.423
Compound_97	OC(=O)C1CCn2c1c(Br)cc2C(=O)c1ccccc1	0.358	0.424	0.054	0.415	0.475	0.546	0.01	0.261	0.112	0.031	0.315
Compound_98	CCN(CCOC(c1ccc(cc1)Cl)(c1ccccc1)C)CC	0.048	0.406	0.024	0.11	0.509	0.571	0.001	0.012	0.113	0.148	0.459
Compound_99	COC1=Cc2ccccc2N(c2c1cccc2)C(=O)OC	0.534	0.713	0.664	0.579	0.642	0.745	0.987	0.491	0.769	0.772	0.426
Compound_100	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O	0.952	0.683	0.866	0.634	1.0	0.991	0.997	0.09	0.457	0.881	0.92
Compound_101	NC=O	0.361	0.184	0.047	0.262	0.345	0.198	0.008	0.025	0.836	0.719	0.616
Compound_102	FC(=C)F	0.94	0.41	0.433	0.582	0.223	0.022	0.885	0.993	0.942	0.999	0.861
Compound_103	CCC(c1noc(c1)N)(CC)C	0.733	0.39	0.546	0.455	0.5	0.624	0.033	0.554	0.609	0.794	0.541
Compound_104	CCCCCC(COC(=O)C(=C)C)CCC	0.994	0.084	0.065	0.707	0.495	0.04	0.996	0.832	0.776	1.0	0.972
Compound_105	CCN(=O)=O	0.626	0.077	0.386	0.521	0.038	0.077	0.263	0.863	0.856	0.959	0.812
Compound_106	OCC(C)C	0.625	0.079	0.057	0.488	0.024	0.014	0.942	0.166	0.229	0.231	0.659
Compound_107	CCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1OCCCC)OCCCC)c1ccc(cc1O)OCCCC	0.629	0.67	0.783	0.757	0.944	0.833	0.74	0.99	0.58	0.126	0.8
Compound_108	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.981	0.993	0.013	0.367	0.984	0.961	0.067	0.082	0.124	0.998	0.918
Compound_109	CCCCC	0.909	0.063	0.309	0.578	0.039	0.01	0.992	0.989	0.933	0.998	0.799
Compound_110	CCN(C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(cc1C)C)CC	0.187	0.367	0.179	0.616	0.354	0.542	0.443	0.073	0.391	0.104	0.243
Compound_111	CCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC	0.871	0.012	0.147	0.702	0.151	0.063	0.998	0.401	0.229	0.997	0.905
Compound_112	CCOS(=O)(=O)OCC	0.713	0.064	0.741	0.512	0.023	0.03	0.937	0.132	0.059	0.995	0.282
Compound_113	OCCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.024	0.051	0.035	0.019	0.106	0.006	0.001	0.849	0.895	0.077	0.33
Compound_114	CCCC(C(=O)OC)(CCC)C#N	0.921	0.107	0.118	0.561	0.345	0.062	0.726	0.986	0.542	0.502	0.872
Compound_115	CC(C(C)C)C	0.879	0.067	0.36	0.502	0.03	0.002	0.974	0.515	0.806	0.999	0.74
Compound_116	CCN(CCNC(=O)c1ccc(cc1)N=C(O)C)CC	0.024	0.375	0.01	0.081	0.036	0.528	0.001	0.001	0.289	0.008	0.109
Compound_117	OC(=O)c1ccccc1C(=O)O	0.67	0.08	0.448	0.337	0.08	0.028	0.968	0.074	0.587	0.083	0.393
Compound_118	CCCC1CCCCN1	0.13	0.152	0.022	0.266	0.016	0.074	0.0	0.081	0.796	0.279	0.015
Compound_119	CCCCOC(=O)CSCC(=O)OCCCC	0.649	0.002	0.12	0.695	0.36	0.1	0.993	0.851	0.579	0.997	0.937
Compound_120	Cc1cc(c(c(c1Cn1c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c(=O)n(c1=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C)C)O)C(C)(C)C	0.471	0.512	0.136	0.649	0.675	0.984	0.089	0.133	0.917	0.799	0.305
Compound_121	C=CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O	0.627	0.478	0.123	0.295	0.21	0.184	0.004	0.67	0.019	0.113	0.399
Compound_122	CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2	0.167	0.464	0.156	0.26	0.331	0.698	0.48	0.446	0.715	0.017	0.086
Compound_123	COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccccc1	0.42	0.796	0.691	0.482	0.47	0.758	0.989	0.332	0.551	0.313	0.919
Compound_124	C#C[C@]1(O)C=CC2C1(CC)CCC1C2CCC2=CC(=O)CCC12	0.978	1.0	0.418	0.694	0.934	0.795	0.487	0.975	0.776	0.997	0.369
Compound_125	CC(OC(=O)C1(CCOCC1)c1ccccc1)CCN1CCOCC1	0.115	0.443	0.016	0.19	0.061	0.026	0.006	0.158	0.245	0.248	0.188
Compound_126	COc1ccc(cc1)c1nc(nc(n1)c1ccccc1O)c1ccccc1	0.817	0.736	0.966	0.815	0.892	0.835	0.705	0.982	0.764	0.061	0.524
Compound_127	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O	0.952	1.0	0.003	0.826	0.986	0.947	0.954	0.956	0.95	0.714	0.867
Compound_128	COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1	0.558	0.518	0.027	0.343	0.15	0.473	0.017	0.865	0.404	0.045	0.412
Compound_129	CC(CNCC(C(Cc1ccccc1)NC(=O)OC(C)(C)C)O)C	0.073	0.284	0.001	0.247	0.017	0.365	0.003	0.037	0.214	0.005	0.029
Compound_130	CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)N)Cl	0.656	0.409	0.97	0.622	0.464	0.555	0.956	0.168	0.66	0.982	0.679
Compound_131	CC(CN1CCOCC1)OCCN1CCOCC1	0.058	0.34	0.008	0.107	0.027	0.016	0.009	0.25	0.193	0.157	0.123
Compound_132	CCCCCCCCC=CCCCCCCCCO	0.981	0.078	0.123	0.558	0.364	0.3	0.991	0.632	0.271	0.947	0.622
Compound_133	CC(Nc1ccc(cc1)Nc1ccccc1)C	0.751	0.495	0.891	0.438	0.317	0.716	0.023	0.955	0.422	0.922	0.966
Compound_134	COc1ccc2c(c1)c(CC(=O)OCC(=O)OC(C)(C)C)c(n2C(=O)c1ccc(cc1)Cl)C	0.087	0.779	0.474	0.466	0.739	0.883	0.993	0.228	0.406	0.649	0.879
Compound_135	CSCC1CN(C(=O)O1)N=Cc1ccc(o1)N(=O)=O	0.079	0.479	0.629	0.453	0.597	0.583	0.037	0.936	0.395	0.313	0.276
Compound_136	c1ccc(cc1)c1ccccc1c1ccccc1	0.988	0.55	0.952	0.832	0.742	0.68	0.999	0.826	0.978	0.988	0.814
Compound_137	OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N	0.115	0.183	0.037	0.126	0.51	0.618	0.004	0.626	0.382	0.009	0.405
Compound_138	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N	0.434	0.156	0.075	0.47	0.035	0.102	0.005	0.844	0.047	0.009	0.918
Compound_139	CCC(C1CCCc2c1nccc2)C	0.136	0.436	0.105	0.437	0.06	0.351	0.002	0.152	0.728	0.98	0.704
Compound_140	CCCCn1sc2c(c1=O)cccc2	0.354	0.729	0.204	0.503	0.014	0.531	0.053	0.896	0.757	0.779	0.72
Compound_141	CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C	0.541	0.532	0.379	0.499	0.551	0.78	0.856	0.075	0.511	0.711	0.294
Compound_142	Ic1ccc(cc1)c1ccc(c(c1O)O)I	0.958	0.573	0.786	0.729	0.919	0.147	0.93	0.952	0.395	0.986	0.773
Compound_143	COC1CC(C)(C)N(C(C1)(C)C)CCOC(=O)CCC(=O)C	0.12	0.447	0.071	0.167	0.022	0.047	0.019	0.099	0.437	0.55	0.237
Compound_144	NC(=O)CC1(CCCCC1)CC(=O)O	0.06	0.174	0.008	0.098	0.039	0.17	0.064	0.007	0.232	0.001	0.058
Compound_145	O=C=NCCc1ccccc1	0.276	0.281	0.766	0.523	0.02	0.462	0.454	0.295	0.655	0.269	0.346
Compound_146	N=C1CC(=NN1c1ccccc1)C	0.558	0.408	0.872	0.533	0.09	0.577	0.283	0.221	0.496	0.03	0.169
Compound_147	FC1(F)C(F)(F)C(F)(F)C(C2(C1(F)C1(F)C(F)(F)C(F)(F)C(C(C1(F)C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F	0.971	0.357	0.621	0.596	0.791	0.188	0.984	0.237	0.783	1.0	0.605
Compound_148	N#CC(c1ccc(c(c1)OC)OS(=O)(=O)O)(C(C)C)CCCN(CCc1ccc(c(c1)OC)O)C	0.153	0.619	0.014	0.185	0.405	0.601	0.015	0.224	0.288	0.514	0.482
Compound_149	COC(c1ccccc1)(c1ccccc1)CCNCc1ccccc1	0.068	0.458	0.024	0.267	0.19	0.849	0.197	0.009	0.22	0.001	0.141
Compound_150	O=C1OC(=O)c2c1cc(cc2)Oc1ccc2c(c1)C(=O)OC2=O	0.852	0.539	0.974	0.614	0.896	0.239	0.999	0.103	0.571	0.221	0.974
Compound_151	CCC=C(C(OC(=O)C1C(C1(C)C)C=C(C)C)C#C)C	0.786	0.253	0.207	0.521	0.581	0.361	0.793	0.988	0.347	0.999	0.84
Compound_152	Nc1ccc(c(c1)S(=O)(=O)O)C	0.477	0.175	0.845	0.235	0.519	0.618	0.924	0.019	0.44	0.018	0.135
Compound_153	O=C1OCc2c1cccc2	0.745	0.23	0.889	0.568	0.071	0.089	0.999	0.031	0.579	0.779	0.636
Compound_154	C1CCCOCO1	0.751	0.126	0.225	0.518	0.162	0.107	0.991	0.605	0.702	0.986	0.757
Compound_155	Clc1cc(cnc1Nc1c(cc(c(c1N(=O)=O)Cl)C(F)(F)F)N(=O)=O)C(F)(F)F	0.781	0.645	0.947	0.813	0.757	0.538	0.983	0.971	0.525	0.931	0.918
Compound_156	CC(c1ccc(cc1)O)(CC(C)(C)C)C	0.923	0.085	0.458	0.575	0.743	0.902	0.823	0.151	0.654	0.65	0.124
Compound_157	NCCNCCO	0.005	0.05	0.004	0.246	0.009	0.001	-0.0	0.069	0.011	0.057	0.213
Compound_158	BrCc1ccc(cc1)Br	0.92	0.145	0.766	0.673	0.145	0.593	0.999	0.956	0.54	0.996	0.297
Compound_159	C1OC1COc1ccc(cc1)N(CC1CO1)CC1CO1	0.216	0.764	0.69	0.621	0.921	0.531	0.219	0.975	0.95	0.996	0.918
Compound_160	CCOC(=O)c1c[nH]c2c(c1=O)cccc2	0.667	0.627	0.998	0.506	0.566	0.417	0.451	0.145	0.461	0.026	0.835
Compound_161	CCN(CCOc1ccc(cc1)C(=C(c1ccccc1)Cl)c1ccccc1)CC	0.171	0.475	0.232	0.531	0.92	0.984	0.002	0.668	0.058	0.52	0.659
Compound_162	NCCc1cc(OC)c(cc1OC)C	0.165	0.183	0.305	0.572	0.025	0.103	0.003	0.021	0.341	0.003	0.057
Compound_163	COc1ccc2c(c1)CCCC2	0.797	0.496	0.595	0.67	0.334	0.286	0.932	0.415	0.765	0.997	0.811
Compound_164	N#CCCOC(=O)C1=C(C)Nc2c(C1c1ccc(cc1OC)C#N)c(=O)[nH]cc2C	0.754	0.777	0.132	0.545	0.388	0.671	0.385	0.691	0.573	0.048	0.567
Compound_165	CCCCCCCCCCCCCCCCCCCCP1C2CCCCC1CC2	0.957	0.285	0.175	0.549	0.931	0.827	1.0	0.819	0.815	1.0	0.86
Compound_166	CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1	0.697	0.681	0.967	0.667	0.754	0.679	0.977	0.974	0.533	0.438	0.658
Compound_167	O=C1CCC2C(=C1)CCC1C2C(O)CC2(C1CCC2=O)C	0.944	1.0	0.123	0.838	0.897	0.944	0.006	0.859	0.066	0.937	0.076
Compound_168	CCCCC(C(=O)OOC(C)(C)C)CC	0.93	0.037	0.102	0.543	0.069	0.03	0.787	0.796	0.264	0.99	0.729
Compound_169	CON=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)c1ccco1	0.346	0.218	0.006	0.098	0.336	0.513	0.016	0.261	0.244	0.359	0.31
Compound_170	OCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.057	0.412	0.007	0.166	0.116	0.107	0.001	0.024	0.107	0.0	0.057
Compound_171	N#CNC(=NC)NCCSCc1nc[nH]c1C	0.155	0.414	0.592	0.251	0.344	0.782	0.0	0.047	0.246	0.005	0.087
Compound_172	CCC(=O)c1ccc(cc1)OC	0.802	0.137	0.634	0.647	0.205	0.899	0.972	0.135	0.32	0.371	0.457
Compound_173	Cc1ccccc1Nc1c(Cl)cccc1Cl	0.825	0.561	0.948	0.616	0.649	0.647	1.0	0.931	0.511	0.997	0.85
Compound_174	CC=CC=CC=O	0.952	0.218	0.694	0.578	0.195	0.367	0.998	0.986	0.965	1.0	0.882
Compound_175	CCCC(C1(CC)C(=O)NC(=O)NC1=O)C	0.285	0.393	0.084	0.257	0.06	0.079	0.001	0.042	0.32	0.801	0.182
Compound_176	CCC(C1(CC)C(=O)NC(=O)NC1=O)C	0.233	0.337	0.069	0.205	0.06	0.074	0.001	0.043	0.255	0.545	0.133
Compound_177	CC(=CC1OCCC(=C)C1)C	0.94	0.263	0.1	0.615	0.138	0.066	0.736	0.989	0.555	0.938	0.802
Compound_178	O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccn1	0.553	0.748	0.918	0.575	0.635	0.651	0.001	0.929	0.573	0.13	0.57
Compound_179	Cc1cc2n[nH]nc2cc1C	0.492	0.567	0.584	0.405	0.318	0.149	0.996	0.322	0.952	0.227	0.676
Compound_180	Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl	0.989	0.389	0.96	0.715	0.806	0.76	0.991	0.733	0.903	0.995	0.816
Compound_181	Fc1nc(F)c(c(c1Cl)F)Cl	0.861	0.261	0.942	0.595	0.513	0.221	0.986	0.941	0.975	0.968	0.26
Compound_182	Nc1ccc(cc1)Cc1ccc(c(c1)Cl)N	0.686	0.697	0.964	0.612	0.622	0.744	0.999	0.938	0.93	0.993	0.931
Compound_183	CC(Cc1ccc(cc1)O)NCc1ccccc1	0.029	0.579	0.243	0.324	0.259	0.899	0.007	0.08	0.404	0.025	0.111
Compound_184	COC(=O)c1ccc(cc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C)C(=O)OC	0.542	0.717	0.998	0.568	0.278	0.671	0.436	0.126	0.449	0.748	0.611
Compound_185	Clc1ccc2c(c1)S(=O)(=O)N=C(N2)C	0.252	0.37	0.772	0.584	0.688	0.642	0.013	0.619	0.316	0.244	0.14
Compound_186	CCCC1CCC(CC1)C1CCC(CC1)C=C	0.992	0.316	0.078	0.648	0.755	0.099	0.936	0.955	0.758	0.999	0.707
Compound_187	CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F	0.053	0.606	0.983	0.36	0.329	0.821	0.001	0.045	0.058	0.041	0.315
Compound_188	O=C([C@H](c1ccccc1)NC(=O)N1CCNC1=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.153	0.428	0.001	0.042	0.386	0.151	0.034	0.017	0.063	0.005	0.121
Compound_189	CC(Cc1cc2ccccc2c(c1CC(C)C)S(=O)(=O)O)C	0.592	0.496	0.856	0.446	0.518	0.59	0.941	0.893	0.39	0.966	0.133
Compound_190	ICC1CCC(CC1)CI	0.965	0.138	0.277	0.584	0.526	0.248	0.985	0.863	0.661	0.999	0.584
Compound_191	Clc1ccc(c(c1)N)C	0.77	0.173	0.954	0.533	0.419	0.275	0.999	0.944	0.83	0.985	0.249
Compound_192	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.983	1.0	0.114	0.814	0.938	0.904	0.01	0.995	0.049	0.99	0.128
Compound_193	CCCCCCOCCOCCO	0.776	0.215	0.069	0.622	0.121	0.372	0.894	0.871	0.443	0.861	0.567
Compound_194	COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C	0.672	0.382	0.538	0.48	0.551	0.633	0.315	0.344	0.29	0.931	0.539
Compound_195	Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N	0.089	0.624	0.471	0.776	0.824	0.975	0.103	0.977	0.733	0.102	0.742
Compound_196	OC(=O)CC(CC(C(=O)O)(C)C)C	0.391	0.03	0.028	0.092	0.127	0.015	0.184	0.097	0.127	0.021	0.15
Compound_197	CC(c1ccc(c2c(c1)c(C)cc2)C)C	0.793	0.422	0.865	0.733	0.241	0.239	0.904	0.874	0.803	0.998	0.886
Compound_198	NC(=O)OCC1N(O)C(=N)N2C3(C1NC(=N3)N)C(O)(O)C(C2)OS(=O)(=O)O	0.555	0.456	0.006	0.263	0.198	0.567	0.005	0.017	0.117	0.014	0.604
Compound_199	CN(Cc1ccccc1)C	0.352	0.205	0.089	0.163	0.005	0.24	0.009	0.779	0.567	0.503	0.018
Compound_200	COC1CC(OC(C1O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3=NO)C)C(=O)OC2CC(CC=C1C)OC1(C2)CCC(C(O1)C1CCCCC1)C	0.736	0.91	0.833	0.592	0.931	0.919	0.779	0.993	0.573	0.299	0.775
Compound_201	CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl	0.113	0.481	0.394	0.435	0.184	0.464	0.007	0.823	0.511	0.74	0.258
Compound_202	N[C@H](C(=O)O)CS	0.006	0.152	0.008	0.108	0.093	0.049	0.001	0.039	0.145	0.0	0.102
Compound_203	OC1COC(C(C1O)O)O	0.512	0.183	0.043	0.508	0.037	0.292	0.015	0.246	0.348	0.093	0.0
Compound_204	Clc1ccnc(c1C)CSc1nc2c([nH]1)cccc2	0.167	0.514	0.775	0.504	0.342	0.755	0.065	0.209	0.462	0.353	0.531
Compound_205	OCC(c1ccccc1)C=CC(c1ccccc1)C	0.232	0.526	0.45	0.571	0.213	0.465	0.881	0.515	0.281	0.744	0.781
Compound_206	c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1	0.988	0.649	0.977	0.679	0.937	0.898	0.998	0.924	0.94	1.0	0.952
Compound_207	BrCC=C	0.906	0.064	0.308	0.706	0.336	0.027	0.997	0.996	0.377	0.999	0.929
Compound_208	O=c1cc[nH]c(=S)[nH]1	0.176	0.199	0.184	0.405	0.215	0.244	0.234	0.021	0.979	0.505	0.737
Compound_209	CC(=O)C1(C)CC2=C(CC1(C)C)C(CCC2)(C)C	0.986	0.605	0.63	0.613	0.428	0.45	0.057	0.874	0.532	1.0	0.444
Compound_210	CCCCCCCCC=CCCCCCCCCNCCC#N	0.595	0.122	0.023	0.442	0.366	0.186	0.226	0.471	0.782	0.916	0.431
Compound_211	C=COCCOc1ccc(cc1)OCCOC=C	0.491	0.233	0.73	0.584	0.617	0.627	0.983	0.879	0.478	0.974	0.469
Compound_212	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C	0.403	0.717	0.002	0.262	0.588	0.574	0.031	0.042	0.058	0.383	0.5
Compound_213	C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=CC1CC[C@H]([C@@H](C1)OC)O)C)CCCC2	0.952	0.857	0.005	0.436	0.411	0.856	0.018	0.958	0.698	0.389	0.437
Compound_214	O=N(=O)c1ccc(c(c1)Cl)C	0.96	0.111	0.486	0.662	0.659	0.149	1.0	0.446	0.635	0.999	0.918
Compound_215	CN1C(CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N	0.072	0.388	0.01	0.166	0.093	0.233	0.099	0.857	0.359	0.057	0.208
Compound_216	CN1C(=O)CCS(=O)(=O)C1c1ccc(cc1)Cl	0.297	0.238	0.439	0.441	0.205	0.098	0.018	0.206	0.398	0.167	0.087
Compound_217	CCCCCCC(c1ccccc1)CCCCC	0.9	0.104	0.384	0.514	0.122	0.082	0.982	0.944	0.897	1.0	0.515
Compound_218	OC(=O)Cc1ccc(cc1)OC(C(=O)O)(C)C	0.019	0.143	0.151	0.287	0.12	0.062	0.856	0.005	0.057	0.014	0.076
Compound_219	Clc1ccc(c(c1)O)C(=O)O	0.454	0.21	0.072	0.373	0.684	0.162	0.064	0.076	0.279	0.902	0.306
Compound_220	O=C1CCCC(=O)O1	0.605	0.152	0.296	0.568	0.021	0.02	0.946	0.957	0.328	0.086	0.228
Compound_221	ClC1=C(Cl)C2(C(C1(Cl)C(C2)C1CCC2C(C1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl	0.988	0.662	0.433	0.568	0.869	0.647	0.961	0.249	0.244	0.997	0.718
Compound_222	C=CC(=O)OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.388	0.254	0.498	0.859	0.806	0.281	0.984	0.996	0.366	0.942	0.678
Compound_223	O=N(=O)c1cc(cc(c1Cl)N)C(F)(F)F	0.948	0.487	0.911	0.627	0.386	0.265	0.991	0.991	0.618	0.933	0.809
Compound_224	O=C(C1=C(C)OCCS1=O)Nc1ccccc1	0.412	0.714	0.718	0.665	0.316	0.729	0.535	0.964	0.502	0.932	0.222
Compound_225	COc1nccc(c1S)C(F)(F)F	0.367	0.429	0.653	0.649	0.207	0.276	0.843	0.674	0.865	0.769	0.78
Compound_226	OCC1Oc2ccc(cc2OC1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)C1O)O	0.339	0.654	0.115	0.533	0.955	0.639	0.094	0.254	0.058	0.01	0.924
Compound_227	Cc1ccc(cc1)OP(=O)(Oc1ccc(cc1)C)Oc1ccc(cc1)C	0.868	0.594	0.932	0.675	0.907	0.343	0.978	0.534	0.633	0.97	0.718
Compound_228	COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)OC	0.972	0.561	0.968	0.782	0.682	0.652	0.989	0.982	0.804	0.993	0.918
Compound_229	Nc1ccc(c(c1)N(=O)=O)C	0.82	0.158	0.916	0.488	0.113	0.098	0.967	0.964	0.616	0.979	0.756
Compound_230	CC(C(=O)O)C	0.402	0.046	0.055	0.165	0.054	0.002	0.94	0.104	0.057	0.09	0.516
Compound_231	Nc1ccc(cc1)Nc1ccccc1	0.965	0.736	0.943	0.676	0.447	0.821	0.997	0.99	0.955	0.991	0.97
Compound_232	ClCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)CC[C@]21C)F)(C)C	0.854	1.0	0.052	0.965	0.958	0.886	0.622	0.659	0.339	0.457	0.087
Compound_233	Clc1ccc(c(c1)O)Cl	0.92	0.149	0.354	0.512	0.727	0.378	0.812	0.704	0.724	0.994	0.918
Compound_234	C1CCC(CC1)(N1CCCCC1)c1ccccc1	0.196	0.346	0.235	0.157	0.03	0.753	0.005	0.038	0.43	0.049	0.104
Compound_235	CNc1ccc(cc1)N=Nc1ccccc1	0.996	0.796	0.994	0.586	0.29	0.89	0.712	0.99	0.89	0.989	0.819
Compound_236	N#Cc1c[nH]c(c1)c1ccccc1F	0.82	0.511	0.848	0.643	0.508	0.641	0.009	0.132	0.928	0.282	0.754
Compound_237	N#Cc1ccc(cc1)C1CCCc2n1cnc2	0.436	0.627	0.446	0.685	0.294	0.577	0.001	0.282	0.856	0.162	0.751
Compound_238	C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C	0.641	0.927	0.007	0.531	0.905	0.708	0.649	0.093	0.344	0.305	0.868
Compound_239	OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N	0.052	0.464	0.047	0.684	0.64	0.532	0.951	0.039	0.066	0.079	0.301
Compound_240	CN(c1ccc(cc1)C1N(C)c2c(N1C)cccc2)C	0.708	0.666	0.911	0.502	0.69	0.647	0.206	0.315	0.939	0.962	0.529
Compound_241	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)N	0.84	0.237	0.993	0.386	0.453	0.601	0.319	0.953	0.437	0.01	0.309
Compound_242	CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)CC	0.09	0.561	0.006	0.154	0.133	0.143	0.0	0.253	0.282	0.013	0.069
Compound_243	CCCC(COC(=O)N)(COC(=O)NC(C)C)C	0.053	0.099	0.051	0.358	0.038	0.086	0.004	0.014	0.067	0.052	0.087
Compound_244	CC(C=NCC1CCCC(C1)CN=CC(C)C)C	0.624	0.2	0.536	0.48	0.074	0.231	0.898	0.197	0.333	0.961	0.142
Compound_245	CCCCOCCOC(=O)C	0.861	0.04	0.12	0.714	0.179	0.064	0.997	0.415	0.852	0.997	0.762
Compound_246	C=CC1CCC=CC1	0.894	0.216	0.172	0.652	0.282	0.06	0.985	0.877	0.894	0.999	0.523
Compound_247	C=CCc1ccccc1OCC(CNC(C)C)O	0.009	0.319	0.022	0.122	0.034	0.016	0.022	0.058	0.182	0.072	0.087
Compound_248	NC1C(O)Cc2c1cccc2	0.031	0.507	0.242	0.486	0.148	0.222	0.004	0.196	0.185	0.13	0.572
Compound_249	OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F	0.203	0.725	0.553	0.764	0.267	0.846	0.982	0.668	0.058	0.003	0.278
Compound_250	CCCCCCCCc1ccc(cc1)O	0.934	0.137	0.355	0.573	0.595	0.836	0.416	0.949	0.963	0.978	0.723
Compound_251	CCCCC(CNc1ccc2c(c1)cccc2)CC	0.652	0.392	0.436	0.485	0.3	0.683	0.594	0.348	0.86	0.972	0.487
Compound_252	O=CC=C(C)C	0.879	0.135	0.65	0.61	0.098	0.125	0.984	0.996	0.928	0.999	0.984
Compound_253	Oc1ccc(cc1C)Sc1ccc(c(c1)C)O	0.595	0.472	0.877	0.691	0.454	0.831	0.347	0.697	0.649	0.976	0.895
Compound_254	CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.703	0.678	0.941	0.765	0.425	0.098	0.259	0.869	0.26	0.248	0.814
Compound_255	COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC	0.669	0.83	0.474	0.268	0.833	0.729	0.975	0.185	0.727	0.123	0.804
Compound_256	N#Cc1ccc2c(c1)COC2=O	0.767	0.279	0.97	0.602	0.513	0.145	0.991	0.112	0.601	0.333	0.882
Compound_257	CCCCOCCOC(=O)c1cccnc1	0.26	0.25	0.689	0.552	0.026	0.036	0.035	0.011	0.297	0.626	0.249
Compound_258	O=Cc1ccc(cc1)c1ccccc1	0.952	0.625	0.577	0.749	0.105	0.829	0.999	0.595	0.603	0.952	0.935
Compound_259	NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)NC(=O)C(CCCN=C(N)N)N	0.474	0.325	0.002	0.192	0.254	0.485	0.004	0.026	0.382	0.005	0.006
Compound_260	N#[N+]c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-]	0.843	0.494	0.931	0.516	0.557	0.684	0.935	0.954	0.457	0.588	0.23
Compound_261	CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C	0.54	0.461	0.328	0.583	0.202	0.69	0.103	0.023	0.878	0.981	0.714
Compound_262	CCC(CC(=O)OOC(c1ccccc1)(C)C)(C)C	0.757	0.163	0.434	0.552	0.169	0.122	0.86	0.329	0.495	0.774	0.383
Compound_263	Cc1ccc([nH]1)C	0.493	0.276	0.296	0.472	0.385	0.684	0.91	0.381	0.932	0.709	0.727
Compound_264	COC(=O)c1ccccc1O	0.682	0.183	0.232	0.567	0.228	0.066	0.043	0.032	0.169	0.125	0.089
Compound_265	Oc1cccc(c1O)P(=O)(c1ccccc1)c1ccccc1	0.462	0.637	0.583	0.585	0.985	0.154	0.993	0.633	0.875	0.95	0.708
Compound_266	FC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.924	0.076	0.758	0.69	0.239	0.019	0.964	0.872	0.239	0.999	0.974
Compound_267	Cc1ccccc1Oc1ccccc1C	0.657	0.593	0.808	0.591	0.206	0.328	0.803	0.466	0.693	0.99	0.92
Compound_268	CSCC	0.705	0.091	0.456	0.527	0.085	0.032	0.946	0.386	0.359	0.998	0.838
Compound_269	Clc1cc(cc(c1N=Nc1c2ccccc2n(c1c1ccccc1)C)Cl)N(=O)=O	0.945	0.703	0.972	0.78	0.927	0.817	0.995	0.975	0.529	0.957	0.934
Compound_270	CCCC(c1ccccc1O)C	0.518	0.204	0.375	0.635	0.282	0.229	0.159	0.812	0.585	0.953	0.432
Compound_271	CCC(C(=O)O)(CO)CO	0.456	0.068	0.024	0.137	0.081	0.015	0.659	0.122	0.132	0.345	0.262
Compound_272	COP(=O)(Oc1cc(Cl)c(cc1Cl)Cl)OC	0.984	0.544	0.968	0.782	0.788	0.662	0.981	0.982	0.842	0.945	0.687
Compound_273	Oc1nnc[nH]1	0.365	0.229	0.388	0.365	0.454	0.635	0.001	0.247	0.901	0.047	0.479
Compound_274	CCCCN(CCC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)CC)CCCC	0.618	0.209	0.068	0.384	0.662	0.845	0.765	0.972	0.52	0.836	0.712
Compound_275	CCCCC(COCCCNC(=O)Nc1cccc2c1cccc2NC(=O)NCCCOCC(CCCC)CC)CC	0.784	0.546	0.172	0.501	0.529	0.893	0.819	0.661	0.635	0.452	0.494
Compound_276	O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(c1=O)CCCCCCN=C=O	0.466	0.274	0.294	0.438	0.063	0.926	0.687	0.808	0.73	0.442	0.6
Compound_277	OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O	0.292	0.542	0.064	0.504	0.848	0.925	0.75	0.016	0.113	0.369	0.276
Compound_278	CNC[C@@H](c1cccc(c1)O)O	0.019	0.174	0.006	0.039	0.021	0.001	0.001	0.013	0.037	0.0	0.004
Compound_279	CCC=O	0.826	0.159	0.248	0.478	0.035	0.38	0.997	0.742	0.811	0.987	0.862
Compound_280	CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C	0.953	0.91	0.008	0.801	0.939	0.766	0.02	0.993	0.413	0.987	0.34
Compound_281	Oc1ccc(cc1)C1(CC2CC1C1C2CCC1)c1ccc(c(c1)O)O	0.989	0.509	0.561	0.636	0.962	0.791	0.613	0.984	0.253	0.982	0.968
Compound_282	CN(C(=O)NC1CCCCCCC1)C	0.144	0.108	0.153	0.327	0.031	0.167	0.003	0.173	0.482	0.255	0.405
Compound_283	OC(=O)c1ccccc1	0.595	0.09	0.484	0.375	0.038	0.038	0.978	0.229	0.692	0.033	0.141
Compound_284	CCCC(CC(Cc1ccc(cc1)Nc1ccc(cc1)CC(CC(CCC)C)C)C)C	0.939	0.416	0.554	0.472	0.748	0.983	0.997	0.842	0.827	0.998	0.704
Compound_285	CCOC(=O)c1cc(=O)c2c(o1)cccc2OCC(COc1cccc2c1c(=O)cc(o2)C(=O)OCC)O	0.538	0.692	0.905	0.487	0.089	0.597	0.877	0.025	0.107	0.806	0.655
Compound_286	O=C1NC(=O)CN1N=Cc1ccc(o1)c1ccc(cc1)N	0.194	0.391	0.68	0.556	0.259	0.68	0.072	0.862	0.119	0.002	0.624
Compound_287	CCCCCCCC[N+](CCCCCCCC)(C)C	0.911	0.773	0.042	0.658	0.052	0.843	0.992	0.382	0.95	0.075	0.238
Compound_288	Oc1nccnc1c1ccc(cc1)O	0.659	0.752	0.961	0.779	0.481	0.584	0.01	0.883	0.945	0.355	0.877
Compound_289	NC1CCc2c(C1)sc(n2)N	0.366	0.493	0.302	0.362	0.086	0.625	0.004	0.049	0.608	0.522	0.059
Compound_290	N#Cc1cc(Cl)cc(c1Cl)C#N	0.93	0.165	0.862	0.678	0.765	0.31	0.994	0.876	0.841	0.994	0.918
Compound_291	COc1cc(Cl)c(cc1N)OC	0.662	0.31	0.988	0.651	0.529	0.482	0.995	0.412	0.679	0.896	0.778
Compound_292	O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]1C(=O)N2[C@@H]1S(=O)C([C@@H]2C(=O)O)(C)C	0.173	0.251	0.055	0.223	0.521	0.158	0.006	0.094	0.09	0.04	0.252
Compound_293	O=C=Nc1ccccc1C	0.722	0.424	0.926	0.638	0.121	0.096	0.997	0.676	0.713	0.795	0.605
Compound_294	O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O	0.064	0.711	0.005	0.232	0.42	0.407	0.003	0.02	0.3	0.053	0.087
Compound_295	Nc1ccc2c(c1)nc1c(c2)ccc(c1)N	0.952	0.895	0.986	0.766	0.956	0.898	0.958	0.973	0.866	0.945	0.918
Compound_296	CCCCCCCCCCCCSC(CC(=O)C1C(C)C=CCC1(C)C)C	0.871	0.156	0.438	0.653	0.76	0.237	0.881	0.315	0.521	1.0	0.816
Compound_297	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]oc(=O)n1)c(ccc2)C(=O)OC	0.701	0.748	0.319	0.599	0.555	0.77	0.998	0.153	0.44	0.749	0.772
Compound_298	ClCC(COP(=O)(OCC(CCl)Cl)OCC(CCl)Cl)Cl	0.827	0.371	0.73	0.684	0.489	0.43	0.995	0.999	0.703	0.997	0.805
Compound_299	CCN(c1ccccc1)Cc1ccccc1	0.345	0.685	0.723	0.52	0.228	0.734	0.123	0.75	0.373	0.986	0.673
Compound_300	O=C(c1ccccc1Cl)C1CCCC1	0.931	0.259	0.532	0.637	0.463	0.678	0.962	0.925	0.429	0.999	0.848
Compound_301	OCC(COC(=O)c1ccccc1Nc1ccnc2c1ccc(c2)Cl)O	0.053	0.604	0.952	0.727	0.8	0.238	0.032	0.036	0.387	0.085	0.736
Compound_302	CCCCCCCCC=O	0.972	0.039	0.268	0.536	0.06	0.333	0.998	0.966	0.849	1.0	0.857
Compound_303	CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC	0.952	0.616	0.254	0.623	0.176	0.223	0.993	0.927	0.485	0.267	0.481
Compound_304	NP(=O)(Oc1ccccc1)N	0.822	0.289	0.426	0.371	0.357	0.081	0.593	0.003	0.95	0.003	0.236
Compound_305	N#CC(=C)C(=O)OCCc1ccccc1	0.784	0.482	0.461	0.701	0.667	0.241	0.999	0.983	0.681	0.393	0.908
Compound_306	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	0.285	0.358	0.43	0.268	0.06	0.094	0.002	0.056	0.284	0.479	0.098
Compound_307	OC(=O)c1cc(ccc1F)S(=O)(=O)C	0.468	0.427	0.167	0.303	0.081	0.366	0.415	0.043	0.42	0.93	0.221
Compound_308	O=C(Cc1c(Cl)cccc1Cl)N=C(N)N	0.092	0.384	0.461	0.564	0.174	0.368	0.956	0.187	0.15	0.026	0.267
Compound_309	OCCCN(C)C	0.059	0.041	0.006	0.142	0.011	0.034	0.004	0.115	0.055	0.007	0.132
Compound_310	COC(=O)C(=O)c1ccccc1	0.5	0.154	0.624	0.545	0.007	0.103	0.987	0.733	0.353	0.28	0.232
Compound_311	CCCCCCCCNC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)NCCCCCCCC	0.824	0.358	0.847	0.575	0.732	0.992	0.788	0.631	0.715	0.099	0.154
Compound_312	O=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.92	0.579	0.604	0.649	0.65	0.937	0.949	0.609	0.553	0.996	0.976
Compound_313	C=CCN1CCCC1CN=C(c1cc(cc(c1OC)OC)S(=O)(=O)N)O	0.304	0.422	0.159	0.178	0.043	0.572	0.247	0.077	0.136	0.006	0.161
Compound_314	N#Cc1ccc(cc1)Nc1nccc(=O)[nH]1	0.461	0.501	0.13	0.482	0.615	0.509	0.066	0.068	0.74	0.087	0.58
Compound_315	CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C	0.408	0.478	0.618	0.746	0.898	0.86	0.996	0.997	0.297	0.958	0.906
Compound_316	O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C=C[C@@H](C(C)C)C)C)C)C1)C	0.971	0.93	0.099	0.799	0.928	0.973	0.007	0.969	0.389	0.998	0.652
Compound_317	CC(=O)CCl	0.95	0.08	0.435	0.667	0.382	0.098	0.997	0.997	0.811	0.994	0.971
Compound_318	CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC	0.689	0.078	0.55	0.551	0.159	0.304	0.996	0.326	0.658	0.986	0.508
Compound_319	ClCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.459	0.322	0.684	0.704	0.79	0.86	0.932	0.83	0.803	0.898	0.576
Compound_320	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl	0.453	0.705	0.547	0.514	0.482	0.791	0.933	0.561	0.571	0.693	0.485
Compound_321	CCC1(CC)C(=O)NC=CC1=O	0.053	0.345	0.154	0.404	0.273	0.223	0.007	0.547	0.46	0.272	0.421
Compound_322	ClCC#CCOC(=O)Nc1cccc(c1)Cl	0.952	0.411	0.977	0.83	0.827	0.735	0.973	0.994	0.398	0.947	0.918
Compound_323	CC(=O)C1(C)CC2C(=CC1C)CCCC2(C)C	0.993	0.605	0.885	0.693	0.453	0.124	0.089	0.709	0.459	1.0	0.444
Compound_324	Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)nccc1	0.061	0.502	0.31	0.311	0.202	0.593	0.008	0.252	0.476	0.048	0.269
Compound_325	O=C(Oc1ccc(cc1Cl)Cl)Oc1ccc(cc1Cl)Cl	0.828	0.529	0.885	0.753	0.414	0.577	0.908	0.913	0.717	0.977	0.205
Compound_326	OC1CCCC2C(C=C1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.863	0.616	0.395	0.712	0.916	0.351	0.971	0.672	0.173	0.967	0.768
Compound_327	C=CC(=O)OC(C)(C)C	0.959	0.034	0.195	0.697	0.564	0.162	0.913	1.0	0.936	0.999	0.821
Compound_328	CCNC(=O)[C@@H](OC(=O)Nc1ccccc1)C	0.191	0.375	0.894	0.6	0.044	0.068	0.014	0.617	0.258	0.055	0.192
Compound_329	BrCCOc1ccccc1OC	0.661	0.181	0.895	0.695	0.348	0.245	0.971	0.405	0.502	0.95	0.892
Compound_330	CCCCCCCCCc1ccccc1OCCO	0.229	0.309	0.356	0.53	0.31	0.253	0.713	0.856	0.425	0.974	0.787
Compound_331	Clc1ccc(cc1)C(c1ccccc1)(OCCC1CCCN1C)C	0.053	0.554	0.021	0.044	0.363	0.685	0.002	0.042	0.213	0.074	0.869
Compound_332	O=Cc1c2ccccc2cc2c1cccc2	0.956	0.67	0.821	0.611	0.344	0.909	1.0	0.946	0.778	0.997	0.988
Compound_333	O=C1N(N)CC(=O)N2[C@@H]1Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2	0.624	0.64	0.98	0.413	0.579	0.673	0.341	0.316	0.357	0.045	0.601
Compound_334	CCCCC(=O)C	0.914	0.031	0.255	0.548	0.018	0.009	0.982	0.639	0.503	0.977	0.889
Compound_335	Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F	0.71	0.312	0.936	0.775	0.76	0.098	0.987	0.961	0.365	0.611	0.791
Compound_336	CC(OC(=O)c1ccccc1)COC(=O)c1ccccc1	0.407	0.58	0.895	0.639	0.303	0.537	0.935	0.036	0.693	0.302	0.739
Compound_337	Clc1cc(Br)c(c(c1N)Cl)C	0.949	0.17	0.858	0.57	0.334	0.652	0.997	0.836	0.653	0.99	0.264
Compound_338	c1cc[n+]2c(c1)c1cccc[n+]1CC2	0.415	0.596	0.684	0.567	0.269	0.746	0.205	0.988	0.9	0.369	0.814
Compound_339	N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1	0.793	0.809	0.947	0.627	0.491	0.725	0.929	0.957	0.879	0.928	0.913
Compound_340	BrCC(=O)c1ccc(cc1)O	0.947	0.174	0.667	0.737	0.895	0.923	0.981	0.988	0.703	0.086	0.843
Compound_341	Nc1cc(cc2c1C(=O)C(=NNc1cc(ccc1O)N(=O)=O)C(=C2)S(=O)(=O)O)S(=O)(=O)O	0.624	0.457	0.96	0.549	0.7	0.657	0.715	0.864	0.414	0.206	0.477
Compound_342	CC(Cc1ccccc1)(O)C	0.116	0.101	0.294	0.512	0.05	0.052	0.876	0.41	0.529	0.167	0.122
Compound_343	COc1cc2c(ncnc2cc1OCC1CCN(CC1)C)Nc1ccc(cc1F)Br	0.586	0.606	0.981	0.381	0.646	0.653	0.223	0.548	0.565	0.71	0.565
Compound_344	OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	0.177	0.074	0.009	0.171	0.071	0.088	0.007	0.12	0.002	0.089	0.043
Compound_345	CC(n1nnc(n1)c1ccccc1)(c1ccccc1)C	0.346	0.541	0.966	0.762	0.361	0.847	0.96	0.95	0.853	0.026	0.537
Compound_346	CCOC=C(C(=O)OCC)C#N	0.968	0.236	0.35	0.601	0.764	0.158	0.996	0.937	0.564	0.926	0.963
Compound_347	CC(=O)ON(S(=O)(=O)c1ccc(cc1)N)c1noc(c1)C	0.141	0.328	0.608	0.515	0.263	0.366	0.02	0.467	0.153	0.001	0.238
Compound_348	CN1CC(=O)N(CC1=O)C	0.127	0.367	0.153	0.487	0.008	0.004	0.002	0.645	0.347	0.008	0.111
Compound_349	CCCC(C(=O)OCC)(C(=O)OCC)CCC	0.873	0.014	0.231	0.624	0.149	0.091	0.982	0.439	0.282	0.964	0.877
Compound_350	OC1C(=O)OCC1(C)C	0.536	0.252	0.038	0.62	0.052	0.103	0.833	0.234	0.385	0.043	0.03
Compound_351	CCCCC(c1ccccc1)O	0.388	0.109	0.167	0.404	0.069	0.103	0.364	0.29	0.058	0.187	0.048
Compound_352	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1CCCO1	0.053	0.69	0.017	0.262	0.258	0.683	0.006	0.169	0.315	0.018	0.747
Compound_353	CC(OP(=O)(Oc1ccccc1)O)C	0.897	0.27	0.706	0.391	0.244	0.014	0.966	0.011	0.68	0.209	0.244
Compound_354	CCC(=O)O	0.416	0.034	0.046	0.155	0.062	0.005	0.962	0.079	0.031	0.068	0.249
Compound_355	CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C	0.511	0.44	0.92	0.645	0.614	0.821	0.292	0.893	0.926	0.997	0.941
Compound_356	Cc1cccc(c1)N	0.793	0.196	0.954	0.556	0.031	0.066	0.98	0.938	0.851	0.976	0.305
Compound_357	OC(=O)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.886	0.025	0.408	0.602	0.446	0.04	0.99	0.461	0.028	0.043	0.416
Compound_358	CCCCCCCC(=O)O	0.731	0.007	0.188	0.131	0.091	0.008	0.901	0.13	0.145	0.901	0.169
Compound_359	CCN(C(=O)c1cccnc1)CC	0.056	0.313	0.144	0.478	0.004	0.031	0.002	0.004	0.095	0.123	0.069
Compound_360	COC(=O)CON=C(c1csc(n1)N)C(=O)Sc1nc2c(s1)cccc2	0.711	0.668	0.99	0.638	0.533	0.711	0.599	0.948	0.451	0.308	0.778
Compound_361	C#CCC1=C(C)C(CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C	0.719	0.656	0.438	0.538	0.825	0.511	0.866	0.993	0.43	0.998	0.803
Compound_362	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.976	0.629	0.722	0.637	0.948	0.983	0.981	0.957	0.711	0.747	0.875
Compound_363	CCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC	0.964	0.009	0.461	0.741	0.566	0.132	0.999	0.969	0.416	1.0	0.942
Compound_364	CCN(CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)C=CC(=O)NCC=CC(=C[C@H](CC(=O)Cc1nc(C2=O)co1)O)C)CC	0.556	0.659	0.042	0.252	0.593	0.637	0.086	0.952	0.407	0.909	0.294
Compound_365	O=C1CC(=O)CC(C1)(C)C	0.958	0.212	0.313	0.493	0.006	0.047	0.881	0.339	0.66	0.503	0.694
Compound_366	FC(C(Oc1cc(Cl)c(cc1Cl)N(=O)=O)(F)F)C(F)(F)F	0.865	0.451	0.956	0.692	0.783	0.621	0.93	0.981	0.484	0.968	0.962
Compound_367	CC(c1ccc(cc1)N=C=O)C	0.69	0.47	0.834	0.59	0.342	0.674	0.982	0.204	0.781	0.664	0.558
Compound_368	CC(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)C	0.568	0.647	0.762	0.679	0.922	0.982	0.597	0.468	0.365	0.87	0.872
Compound_369	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1	0.836	0.94	0.984	0.897	0.953	0.99	0.995	0.984	0.907	0.165	0.846
Compound_370	CC(CC(=O)OCC(OCn1cnc2c1nc(N)nc2O)COC(=O)C)CN=C(c1cc(Cl)ccc1O)c1ccccc1	0.76	0.62	0.897	0.617	0.677	0.646	0.97	0.488	0.546	0.073	0.445
Compound_371	Clc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.99	0.454	0.772	0.754	0.648	0.28	1.0	0.999	0.594	0.989	0.936
Compound_372	OC(=O)C(F)(F)F	0.68	0.014	0.047	0.438	0.337	0.017	0.38	0.998	0.372	0.354	0.918
Compound_373	C=CCOC(=O)OCCOCCOC(=O)OCC=C	0.878	0.137	0.504	0.628	0.799	0.66	0.995	0.988	0.537	1.0	0.513
Compound_374	CNCCc1ccc(c(c1)OC(=O)C(C)C)OC(=O)C(C)C	0.059	0.341	0.113	0.328	0.054	0.064	0.012	0.022	0.056	0.003	0.01
Compound_375	COc1c(C)cnc(c1C)CO	0.06	0.302	0.289	0.348	0.022	0.153	0.006	0.042	0.48	0.022	0.619
Compound_376	CC(C(=O)O)CN(c1c(I)cc(c(c1I)N)I)C(=O)C	0.053	0.445	0.074	0.176	0.289	0.185	0.018	0.501	0.296	0.003	0.062
Compound_377	O=C(C(c1ccc(cc1)O)N)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.053	0.211	0.0	0.064	0.272	0.08	0.006	0.111	0.069	0.011	0.079
Compound_378	OC1c2ccccc2Oc2c1cccc2	0.237	0.794	0.357	0.547	0.523	0.482	0.168	0.103	0.528	0.898	0.89
Compound_379	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)CC	0.747	0.584	0.382	0.634	0.551	0.681	0.997	0.979	0.788	0.362	0.528
Compound_380	CCCCCCCCCCCCCOC(=O)c1ccc(c(c1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C	0.939	0.12	0.982	0.615	0.17	0.276	0.95	0.053	0.58	0.991	0.796
Compound_381	O=C(C(=C)C)OCCCOc1ccc(cc1)C(c1ccc(cc1)OCCCOC(=O)C(=C)C)(C)C	0.749	0.582	0.477	0.776	0.913	0.979	0.996	0.982	0.833	0.984	0.79
Compound_382	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=CC=C1C[C@@H](O)CCC1=C)C)C	0.951	0.9	0.778	0.733	0.772	0.912	0.21	0.996	0.054	0.998	0.939
Compound_383	ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.942	0.659	0.792	0.674	0.881	0.543	0.993	0.966	0.293	0.997	0.944
Compound_384	CC(CCC(C(O)C)C)C	0.834	0.091	0.347	0.47	0.06	0.027	0.844	0.156	0.051	0.268	0.352
Compound_385	CC(=O)OCC(=O)C1=CCC2C1(C)CC1OC31C2CCC1=CC(=O)C=CC31C	0.911	1.0	0.056	0.913	0.902	0.798	0.131	0.436	0.176	0.951	0.282
Compound_386	CCOCC(OC(=O)C)C	0.766	0.037	0.437	0.528	0.096	0.03	0.99	0.147	0.519	0.913	0.683
Compound_387	Nc1cnn(c(=O)c1Cl)c1ccccc1	0.213	0.519	0.799	0.502	0.772	0.686	0.796	0.1	0.869	0.003	0.216
Compound_388	Cc1cccc(c1N)C	0.568	0.21	0.968	0.551	0.059	0.068	0.974	0.755	0.881	0.929	0.365
Compound_389	CCOC(=O)C1OC1(C)c1ccccc1	0.563	0.146	0.841	0.722	0.192	0.055	0.372	0.543	0.206	0.317	0.602
Compound_390	FC(S(=O)(=O)N)(F)F	0.539	0.168	0.047	0.399	0.644	0.096	0.646	0.384	0.275	0.324	0.918
Compound_391	O=C=NCCCCCCN=C=O	0.896	0.127	0.504	0.507	0.06	0.387	0.415	0.92	0.78	0.961	0.78
Compound_392	OCC(=O)C1(O)C(=C)CC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.958	1.0	0.097	0.978	0.786	0.943	0.007	0.692	0.086	0.021	0.197
Compound_393	Oc1nc[nH]c(=O)c1	0.259	0.39	0.165	0.419	0.294	0.105	0.113	0.28	0.602	0.013	0.5
Compound_394	SCC(CS(=O)(=O)O)S	0.325	0.195	0.01	0.228	0.22	0.264	0.897	0.135	0.43	0.57	0.208
Compound_395	Cc1cc2c(cc1Cl)oc1c2c(Cl)c(cc1Cl)Cl	0.573	0.507	0.896	0.669	0.766	0.726	0.717	0.965	0.704	0.998	0.978
Compound_396	C=CCOc1ccc(cc1Cl)CC(=O)O	0.175	0.503	0.706	0.501	0.905	0.533	0.969	0.876	0.221	0.898	0.087
Compound_397	O=N(=O)c1cc2c(ncnc2cc1Cl)Nc1ccc(c(c1)Cl)F	0.859	0.696	1.001	0.589	0.813	0.719	0.586	0.999	0.66	0.989	0.896
Compound_398	NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.111	0.466	0.072	0.509	0.694	0.923	0.749	0.023	0.053	0.002	0.364
Compound_399	Clc1ccc(c(c1)C(c1ccccc1)O)NCC1CC1	0.178	0.45	0.766	0.544	0.671	0.695	0.008	0.233	0.249	0.453	0.956
Compound_400	Cc1cccc(c1C)S(=O)(=O)O	0.711	0.334	0.546	0.298	0.396	0.49	0.955	0.051	0.376	0.86	0.029
Compound_401	CC(CCCC1=CCS(=O)(=O)C1)(O)C	0.489	0.62	0.152	0.566	0.229	0.048	0.744	0.972	0.533	0.831	0.357
Compound_402	ClC(=O)c1ccc(cc1)C(=O)Cl	0.951	0.131	0.765	0.684	0.123	0.146	1.0	0.984	0.941	0.974	0.925
Compound_403	Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)C	0.959	0.758	0.737	0.633	0.998	1.0	0.95	0.792	0.62	0.862	0.935
Compound_404	COc1ccc(cc1C(CNC(=O)CN)O)OC	0.05	0.315	0.011	0.181	0.014	0.012	0.0	0.013	0.131	0.005	0.021
Compound_405	CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C	0.952	0.574	0.673	0.803	0.849	0.519	0.984	0.959	0.478	0.243	0.674
Compound_406	N#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1(C2)OCCO1	0.962	0.96	0.002	0.651	0.988	0.883	0.283	0.586	0.411	0.345	0.198
Compound_407	C=CCCCCCCCCC(=O)OC	0.936	0.019	0.526	0.666	0.303	0.009	0.995	0.997	0.138	0.999	0.886
Compound_408	CCCCCCCCN(CCCN)CCCN	0.518	0.183	0.008	0.123	0.015	0.307	0.012	0.348	0.694	0.905	0.243
Compound_409	CCN(c1ccccc1)N=O	0.687	0.243	0.555	0.476	0.119	0.601	0.502	0.384	0.473	0.853	0.641
Compound_410	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.32	0.449	0.312	0.469	0.207	0.472	0.16	0.72	0.262	0.053	0.194
Compound_411	Nc1cccc(c1)OC1(CC=C(C=C1)c1ccccc1)Oc1cccc(c1)N	0.787	0.75	0.55	0.588	0.973	0.899	0.99	0.922	0.455	0.071	0.978
Compound_412	Oc1ccc(c(c1)S(=O)(=O)O)O	0.685	0.382	0.897	0.408	0.414	0.557	0.584	0.103	0.382	0.726	0.064
Compound_413	CCC=CCCOC(=O)C	0.806	0.013	0.173	0.676	0.414	0.041	0.999	0.971	0.92	1.0	0.962
Compound_414	CBr	0.903	0.121	0.433	0.553	0.485	0.105	0.951	0.932	0.943	0.998	0.906
Compound_415	CNC(C(=O)c1ccc(cc1)F)C	0.076	0.18	0.367	0.369	0.01	0.061	0.003	0.044	0.317	0.349	0.076
Compound_416	CCCCCOC(=O)C	0.824	0.016	0.182	0.706	0.053	0.026	0.997	0.861	0.836	0.944	0.885
Compound_417	ClCC(=O)N(c1c(C)cccc1CC)COC(C)C	0.906	0.746	0.827	0.723	0.9	0.147	0.996	0.995	0.617	0.926	0.779
Compound_418	Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3	0.954	0.549	0.944	0.62	0.852	0.772	0.989	0.987	0.91	0.998	0.918
Compound_419	N#CNC(=NCCCCCCN=C(NC#N)N)N	0.257	0.117	0.169	0.349	0.101	0.401	0.001	0.504	0.745	0.187	0.202
Compound_420	CCCCNc1ccc(cc1)C(=O)OCCN(C)C	0.041	0.416	0.399	0.199	0.048	0.103	0.001	0.015	0.402	0.0	0.108
Compound_421	Cc1ccc(cc1C)C(c1cc(C)c(c(c1O)O)C)C	0.825	0.52	0.547	0.586	0.854	0.663	0.28	0.815	0.687	0.989	0.862
Compound_422	COC(=O)c1ccc(cc1)C(C)(C)C	0.808	0.121	0.82	0.567	0.125	0.35	0.907	0.025	0.786	0.537	0.304
Compound_423	CC(=O)c1ccc2c(c1)COc1c2cc2CCCC(=O)c2c1	0.763	0.65	0.74	0.597	0.764	0.977	0.884	0.927	0.527	0.158	0.926
Compound_424	CCC(=O)C(c1ccccc1)(c1ccccc1)CCN(C)C	0.278	0.419	0.01	0.088	0.055	0.359	0.023	0.016	0.068	0.061	0.226
Compound_425	OC(=O)C(c1ccccc1)(C)C	0.073	0.094	0.289	0.23	0.087	0.026	0.794	0.016	0.218	0.038	0.146
Compound_426	CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2	0.086	0.848	0.577	0.108	0.398	0.098	0.005	0.009	0.713	0.492	0.194
Compound_427	ClC(=O)c1cc(C)cc(c1)C	0.85	0.169	0.903	0.678	0.038	0.092	0.996	0.978	0.863	0.992	0.573
Compound_428	O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F	0.821	0.592	0.975	0.777	0.946	0.928	0.898	0.695	0.492	0.83	0.963
Compound_429	O=C(C(c1ccccc1)N=N#N)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.06	0.231	0.001	0.177	0.235	0.06	0.031	0.011	0.058	0.1	0.133
Compound_430	OC(=O)[C@H](Oc1ccc(cc1)O)C	0.421	0.095	0.106	0.472	0.38	0.066	0.311	0.013	0.388	0.129	0.052
Compound_431	CC(=C)C(=O)OCCO	0.908	0.205	0.046	0.644	0.378	0.113	0.889	0.919	0.626	0.951	0.744
Compound_432	OCCN(c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)NCC(CO)O)I)C(=O)CO	0.059	0.486	0.018	0.318	0.074	0.305	0.006	0.016	0.356	0.056	0.363
Compound_433	Cc1ccc2c(c1)nn[nH]2	0.389	0.56	0.932	0.51	0.393	0.439	0.99	0.449	0.948	0.299	0.642
Compound_434	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C	0.823	1.0	0.006	0.981	0.93	0.908	0.619	0.029	0.259	0.225	0.104
Compound_435	CN1CCCC1Cc1c[nH]c2c1cc(Br)cc2	0.22	0.647	0.639	0.1	0.644	0.652	0.026	0.272	0.503	0.114	0.2
Compound_436	CC(=O)Nc1nnc(s1)S(=O)(=O)N	0.053	0.09	0.006	0.188	0.354	0.098	0.009	0.032	0.369	0.001	0.087
Compound_437	CC1=CC(=O)OC(O1)(C)C	0.77	0.289	0.47	0.603	0.427	0.146	0.99	0.989	0.971	0.954	0.344
Compound_438	CC([N+](C)(C)C)CN1c2ccccc2Sc2c1cccc2	0.065	0.647	0.302	0.478	0.908	0.096	0.019	0.018	0.024	0.031	0.265
Compound_439	OC(=O)C1(O)c2ccccc2c2c1cccc2	0.096	0.67	0.145	0.311	0.439	0.423	0.878	0.538	0.233	0.55	0.799
Compound_440	Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(cc1N)Cl	0.892	0.723	0.969	0.726	0.536	0.752	0.971	0.988	0.731	0.997	0.995
Compound_441	CC(C(=O)OOC(=O)C(C)C)C	0.733	0.05	0.243	0.506	0.085	0.031	0.972	0.643	0.092	0.693	0.84
Compound_442	CCC(C(c1ccc(cc1)O)CC)C(c1ccc(cc1)O)C	0.818	0.708	0.113	0.508	0.949	0.966	0.963	0.771	0.338	0.988	0.94
Compound_443	COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2	0.159	0.656	0.163	0.234	0.458	0.447	0.211	0.057	0.464	0.097	0.345
Compound_444	Brc1cc(Br)c(cc1Oc1cc(Br)c(cc1Br)Br)Br	0.957	0.704	0.941	0.744	0.648	0.652	0.995	0.987	0.538	0.999	0.995
Compound_445	Oc1ccc2c(c1)CCC1C2CCc2c1ccc(c2)O	0.842	0.636	0.513	0.581	0.992	0.97	0.971	0.703	0.267	0.993	0.972
Compound_446	CCCCC(COC(=O)CCC(=O)OCC(CCCC)CC)CC	0.867	0.003	0.147	0.692	0.099	0.123	0.995	0.357	0.706	0.997	0.915
Compound_447	O=C1OCc2c1c(Cl)c(Cl)c(c2Cl)Cl	0.873	0.243	0.824	0.597	0.745	0.652	0.997	0.721	0.452	0.978	0.729
Compound_448	Cc1cc(Br)c(c(c1)Br)O	0.917	0.111	0.81	0.661	0.666	0.811	0.825	0.971	0.531	0.995	0.816
Compound_449	CN(C1CC(c2c1cccc2)c1ccccc1)C	0.144	0.65	0.041	0.196	0.215	0.316	0.011	0.647	0.276	0.446	0.623
Compound_450	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C	0.979	0.99	0.068	0.917	0.955	0.863	0.403	0.858	0.202	0.995	0.475
Compound_451	COc1cc2c(cc1OC)[nH]c(c2CCN1CCN(CC1)c1ccccc1)C	0.124	0.597	0.756	0.18	0.786	0.711	0.325	0.05	0.472	0.475	0.792
Compound_452	O1CCN(CC1)CN1CCOCC1	0.109	0.274	0.07	0.083	0.054	0.019	0.005	0.22	0.288	0.638	0.156
Compound_453	CC(OP(=O)(OC(C)(C)C)O)(C)C	0.909	0.129	0.014	0.279	0.09	0.033	0.851	0.017	0.615	0.638	0.5
Compound_454	Clc1ccc2c(c1)C(=NC(C(=O)N2C)OC(=O)N(C)C)c1ccccc1	0.708	0.75	0.588	0.623	0.602	0.83	0.718	0.673	0.587	0.612	0.41
Compound_455	OC(=O)C=CC(=O)O	0.766	0.07	0.047	0.233	0.55	0.059	0.928	0.377	0.873	0.317	0.843
Compound_456	CCOC1=C(O)C(=O)OC1C(CO)O	0.837	0.35	0.073	0.403	0.107	0.298	0.149	0.013	0.197	0.99	0.069
Compound_457	Clc1ccc(c(c1)Cc1ccccc1)O	0.725	0.571	0.863	0.685	0.68	0.688	0.538	0.986	0.905	0.985	0.939
Compound_458	C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C	0.661	0.646	0.438	0.634	0.905	0.213	0.786	0.998	0.35	0.999	0.973
Compound_459	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl	0.94	0.519	0.089	0.564	0.905	0.963	0.952	0.742	0.058	0.998	0.825
Compound_460	O=C1CCCCC(=O)OCCOCCO1	0.806	0.127	0.225	0.728	0.118	0.111	0.862	0.715	0.32	0.983	0.464
Compound_461	COCC(=O)Nc1c(I)c(C(=O)NCC(OC(=O)C)COC(=O)C)c(c(c1I)C(=O)Cl)I	0.214	0.516	0.36	0.424	0.165	0.499	0.156	0.887	0.379	0.037	0.295
Compound_462	CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O	0.761	0.46	0.945	0.488	0.742	0.708	0.91	0.366	0.489	0.505	0.227
Compound_463	N[C@@H]1CC1c1ccccc1	0.053	0.38	0.157	0.36	0.034	0.146	0.003	0.016	0.418	0.419	0.087
Compound_464	OCC(F)(F)F	0.794	0.062	0.115	0.608	0.109	0.068	0.582	0.471	0.158	0.7	0.959
Compound_465	CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F	0.441	0.623	1.0	0.546	0.451	0.164	0.936	0.59	0.36	0.044	0.475
Compound_466	CCC(C(=O)N(c1cccc(c1)C)C)CC	0.706	0.407	0.384	0.496	0.027	0.085	0.093	0.061	0.723	0.698	0.277
Compound_467	C1CCC=CC1	0.944	0.175	0.336	0.612	0.215	0.047	0.991	0.751	0.939	0.999	0.558
Compound_468	COc1ccc(cc1O)OCC1CNCCC1c1ccc(cc1)F	0.084	0.448	0.089	0.382	0.609	0.151	0.092	0.145	0.476	0.003	0.077
Compound_469	CC(NNC(=O)c1ccncc1)C	0.042	0.171	0.562	0.365	0.028	0.398	0.001	0.006	0.408	0.03	0.087
Compound_470	CN(CC(O)C)C	0.067	0.059	0.005	0.103	0.012	0.011	0.005	0.053	0.035	0.017	0.083
Compound_471	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCC	0.884	0.339	0.114	0.704	0.852	0.098	0.977	0.986	0.665	0.237	0.821
Compound_472	OC(=O)Cc1ccc(cc1)c1ccccc1	0.053	0.498	0.267	0.25	0.141	0.213	1.0	0.043	0.494	0.032	0.087
Compound_473	FC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(S(=O)(=O)F)(F)F)(F)F)F)(F)F)F	0.608	0.227	0.622	0.643	0.148	0.122	0.949	0.955	0.356	0.708	0.61
Compound_474	CCCCC(=O)Cl	0.915	0.07	0.286	0.72	0.052	0.061	0.999	0.999	0.481	0.994	0.963
Compound_475	CCC1(NC(=O)N(C1=O)C)c1ccccc1	0.106	0.263	0.156	0.298	0.012	0.092	0.185	0.019	0.362	0.001	0.087
Compound_476	OC(=O)CCCCCCCC=CCCCCCCCCS(=O)(=O)O	0.767	0.114	0.125	0.163	0.419	0.284	0.558	0.06	0.317	0.518	0.224
Compound_477	NC(=Nc1ccccc1C)Nc1ccccc1C	0.391	0.678	0.793	0.483	0.347	0.793	0.803	0.488	0.61	0.537	0.351
Compound_478	CCCCCCC=O	0.928	0.039	0.268	0.536	0.023	0.214	0.998	0.966	0.794	1.0	0.857
Compound_479	CC(Cc1ccccc1)(N)C	0.116	0.122	0.148	0.453	0.005	0.159	0.636	0.014	0.781	0.021	0.036
Compound_480	CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C	0.129	0.74	0.104	0.21	0.487	0.478	0.228	0.091	0.362	0.498	0.705
Compound_481	COC(C(C)C)(OC)OC	0.776	0.025	0.312	0.48	0.038	0.014	0.988	0.359	0.574	0.943	0.342
Compound_482	CCC(c1ccc(cc1)O)C	0.795	0.108	0.226	0.536	0.56	0.586	0.966	0.879	0.434	0.601	0.171
Compound_483	ClCC(C(Cc1ccccc1)NC(=O)OC)O	0.164	0.299	0.085	0.437	0.048	0.149	0.005	0.813	0.668	0.014	0.181
Compound_484	COc1c(nccc1Cl)CSc1nc2c([nH]1)cc(cc2)OC(F)F	0.325	0.5	0.703	0.659	0.565	0.642	0.773	0.226	0.404	0.316	0.883
Compound_485	O=Cc1ccc(cc1)C(C)(C)C	0.84	0.108	0.352	0.544	0.059	0.499	0.981	0.194	0.863	0.979	0.506
Compound_486	OCC(C1CCC(C(C1)Br)Br)Br	0.911	0.151	0.138	0.605	0.514	0.596	0.995	0.269	0.384	0.905	0.558
Compound_487	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)C(O)(C)C	0.528	0.605	0.296	0.468	0.462	0.707	0.97	0.425	0.483	0.222	0.475
Compound_488	Nc1nc(=O)c2c([nH]1)n(COCCO)cn2	0.053	0.552	0.167	0.345	0.141	0.162	0.001	0.066	0.076	0.002	0.087
Compound_489	C#CC(CCC=C(C)C)(O)C	0.77	0.188	0.104	0.446	0.152	0.215	0.06	0.825	0.511	0.397	0.679
Compound_490	CCCCCCCCCCCCC(CCCCCCCCCC)CO	0.928	0.041	0.07	0.566	0.087	0.157	0.977	0.11	0.578	0.826	0.666
Compound_491	O=CC(=C(C(=O)O)Cl)Cl	0.793	0.133	0.039	0.392	0.282	0.329	0.999	0.999	0.95	0.869	0.974
Compound_492	CNCCCC1c2ccccc2C=Cc2c1cccc2	0.053	0.464	0.177	0.243	0.069	0.168	0.065	0.012	0.63	0.006	0.042
Compound_493	CN(CCC(c1cccs1)O)C	0.077	0.387	0.012	0.162	0.095	0.543	0.079	0.041	0.383	0.008	0.108
Compound_494	CCC(c1cccc(c1)OC)(CN)CC	0.118	0.176	0.099	0.491	0.025	0.103	0.001	0.011	0.263	0.47	0.102
Compound_495	COC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F)(F)F	0.927	0.034	0.936	0.711	0.5	0.058	0.955	0.976	0.403	0.697	0.843
Compound_496	CCCCCCCCCCCCCCCCCC(=O)Cl	0.992	0.042	0.286	0.72	0.165	0.125	1.0	0.999	0.598	1.0	0.979
Compound_497	C=CCCCCCCCCC(=O)O	0.863	0.146	0.128	0.106	0.488	0.02	0.911	0.073	0.028	0.825	0.347
Compound_498	COC(=O)C1C(CC2N([C@@H]1CC2)C)OC(=O)c1cccc(c1)O	0.305	0.638	0.09	0.297	0.136	0.175	0.182	0.33	0.063	0.138	0.26
Compound_499	Nc1ccc(c(n1)c1cccc(c1)C(=O)OC(C)(C)C)C	0.459	0.714	0.567	0.788	0.306	0.896	0.205	0.926	0.582	0.048	0.247
Compound_500	ClCCN(CCCl)C	0.296	0.222	0.015	0.16	0.179	0.047	0.18	0.927	0.894	0.408	0.918
Compound_501	ClCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.947	0.094	0.676	0.642	0.619	0.375	0.999	0.994	0.638	0.999	0.594
Compound_502	O=C1CC[C@]2(C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.964	1.0	0.02	0.728	0.643	0.89	0.022	0.609	0.032	0.413	0.087
Compound_503	CCON=C(C1=C(O)CC(CC1=O)c1c(C)cc(c(c1C)C(=O)CCC)C)CC	0.673	0.695	0.117	0.475	0.098	0.933	0.973	0.101	0.432	0.194	0.923
Compound_504	Clc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)Nc1cc(ccc1Cl)N(=O)=O	0.672	0.636	0.283	0.633	0.534	0.7	0.633	0.92	0.411	0.358	0.537
Compound_505	NCCc1cc(OC)c(cc1OC)I	0.265	0.225	0.438	0.625	0.077	0.243	0.009	0.028	0.263	0.004	0.272
Compound_506	O=Cc1ccccc1Cl	0.923	0.088	0.387	0.658	0.199	0.43	0.999	0.626	0.897	0.999	0.791
Compound_507	CCCCC1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1	0.776	0.28	0.285	0.434	0.767	0.844	0.097	0.147	0.41	0.309	0.319
Compound_508	COc1cc(Br)c(cc1O)C=O	0.912	0.138	0.377	0.723	0.685	0.62	0.729	0.212	0.511	0.928	0.814
Compound_509	CCCn1c(C)c(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.755	0.567	0.8	0.615	0.825	0.762	0.996	0.752	0.477	0.125	0.636
Compound_510	CC(CC(c1ccc(cc1)O)c1ccc(cc1)O)C	0.909	0.646	0.878	0.595	0.949	0.966	0.963	0.818	0.349	0.711	0.481
Compound_511	COC(=O)Cc1c(sc(c1C#N)N)C(=O)OC	0.479	0.499	0.408	0.562	0.32	0.347	0.88	0.576	0.511	0.078	0.518
Compound_512	Cn1cncc1	0.436	0.232	0.299	0.478	0.412	0.082	0.01	0.176	0.863	0.56	0.373
Compound_513	CCCCCC(C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O)O	0.952	0.759	0.087	0.076	0.888	0.508	0.468	0.089	0.133	0.956	0.087
Compound_514	OCC1OC(C(C1O)O)n1cnc2c1[nH]c(N)nc2=O	0.306	0.491	0.126	0.365	0.081	0.131	0.001	0.59	0.05	0.009	0.9
Compound_515	CN1(=O)CCOCC1	0.097	0.332	0.077	0.501	0.02	0.023	0.01	0.196	0.366	0.005	0.321
Compound_516	Cc1cccc(c1)C(=O)O	0.301	0.091	0.236	0.284	0.062	0.107	0.823	0.274	0.736	0.084	0.051
Compound_517	NC(=O)OCC1N(O)C(=N)N2C3(C1NC(=N3)N)C(O)(O)CC2	0.441	0.466	0.006	0.283	0.109	0.648	0.002	0.01	0.043	0.004	0.703
Compound_518	CCCCCCCCCCCC#N	0.997	0.134	0.18	0.568	0.416	0.118	0.958	0.99	0.875	0.993	0.845
Compound_519	C1CCCNC1	0.026	0.029	0.037	0.47	0.005	0.017	0.001	0.03	0.61	0.08	0.049
Compound_520	CCCCC(C(CC)C)CCC(CC(CCC(CC(C)C)CCCC(CC(CO)C)C)CCC)CC	0.928	0.065	0.37	0.484	0.148	0.127	0.937	0.152	0.511	0.861	0.751
Compound_521	CCC=C	0.886	0.106	0.308	0.639	0.17	0.003	0.995	0.988	0.35	0.999	0.842
Compound_522	CCN(C(=O)CSc1ccc(nn1)Cl)CC	0.2	0.371	0.419	0.637	0.421	0.413	0.507	0.419	0.403	0.1	0.315
Compound_523	ClC(=O)c1c(C)cc(cc1C)C	0.86	0.146	0.903	0.655	0.042	0.102	0.997	0.978	0.894	0.996	0.755
Compound_524	ClC(C(F)(F)F)Br	0.945	0.068	0.433	0.583	0.41	0.08	0.975	0.883	0.732	1.0	0.953
Compound_525	OC(=O)C1OC(OC2CCC3(C(=CCC4C3CCC3(C4CCC3=O)C)C2)C)C(C(C1O)O)O	0.681	0.99	0.004	0.565	0.776	0.834	0.233	0.557	0.099	0.472	0.181
Compound_526	OC(=O)c1cccc(c1O)O	0.411	0.161	0.212	0.42	0.274	0.02	0.043	0.189	0.337	0.839	0.066
Compound_527	Clc1cc(Cl)c2c(c1)oc1c2cc(cc1Cl)C	0.543	0.598	0.984	0.668	0.73	0.769	0.733	0.962	0.624	0.997	0.946
Compound_528	ClC(=O)C(C)(C)C	0.925	0.087	0.402	0.643	0.058	0.064	0.997	0.998	0.367	0.996	0.939
Compound_529	CCCCN(c1ccc(cc1)C(=C(C#N)C#N)C#N)CCc1ccccc1	0.505	0.5	0.089	0.502	0.869	0.609	0.752	0.989	0.801	0.835	0.872
Compound_530	Brc1cc2oc(=O)[nH]c2nc1	0.505	0.392	0.689	0.49	0.33	0.406	0.005	0.372	0.564	0.859	0.138
Compound_531	CC(Oc1cc(NNC(=O)C(C)(C)C)c(cc1Cl)Cl)C	0.28	0.458	0.753	0.485	0.46	0.709	0.883	0.496	0.414	0.938	0.292
Compound_532	CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_533	C=C(c1ccccc1)CC(c1ccccc1)(C)C	0.867	0.501	0.23	0.553	0.454	0.553	0.991	0.593	0.872	0.991	0.89
Compound_534	CCCCNc1cc(cc(c1Oc1ccccc1)S(=O)(=O)N)C(=O)O	0.06	0.426	0.046	0.213	0.46	0.609	0.004	0.005	0.363	0.005	0.091
Compound_535	CC(C(=O)Nc1c(C)cccc1C)N	0.09	0.253	0.307	0.364	0.014	0.019	0.001	0.005	0.533	0.691	0.589
Compound_536	OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl	0.311	0.182	0.984	0.459	0.363	0.221	0.34	0.802	0.669	0.137	0.933
Compound_537	CC(C#C)(CC)O	0.713	0.151	0.121	0.469	0.05	0.106	0.722	0.236	0.458	0.562	0.611
Compound_538	OC1CC(C)(C)N(C(C1)(C)C)C	0.299	0.274	0.012	0.213	0.004	0.11	0.011	0.376	0.258	0.059	0.188
Compound_539	O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1	0.536	0.655	0.972	0.797	0.806	0.76	0.992	0.886	0.049	0.331	0.11
Compound_540	N#CCCNCCCOCCCCCCCCC(C)C	0.138	0.166	0.099	0.382	0.115	0.106	0.242	0.21	0.302	0.232	0.359
Compound_541	COc1ccc(cc1)C=C(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)C(=O)OC1CC(C)(C)N(C(C1)(C)C)C	0.592	0.744	0.034	0.301	0.097	0.845	0.745	0.679	0.595	0.764	0.727
Compound_542	CCOC(=O)C=C(C=CCC(CCCC(C)C)C)C	0.998	0.052	0.948	0.634	0.786	0.641	0.998	0.986	0.438	1.0	0.968
Compound_543	OC(COc1cccc2c1oc(c2)C(=O)C)CNC(C)C	0.031	0.571	0.746	0.238	0.001	0.086	0.193	0.005	0.202	0.023	0.268
Compound_544	CCCCCCCCC=CCCCCCCCC[N+](Cc1ccccc1)(C)C	0.605	0.578	0.127	0.688	0.014	0.883	0.917	0.827	0.968	0.022	0.102
Compound_545	ClC(=O)c1cccs1	0.76	0.483	0.45	0.572	0.226	0.403	0.999	0.992	0.511	0.997	0.797
Compound_546	CCOc1ccccc1NC(=O)c1cc2ccccc2cc1O	0.681	0.854	0.977	0.795	0.838	0.93	0.868	0.968	0.402	0.815	0.887
Compound_547	C=CC(=O)NCCCN(C)C	0.077	0.113	0.001	0.219	0.066	0.021	0.003	0.699	0.59	0.053	0.22
Compound_548	NCCCC(CN)C	0.102	0.016	0.049	0.352	0.007	0.007	0.001	0.008	0.374	0.073	0.069
Compound_549	CCOC(C)(C)C	0.843	0.045	0.158	0.518	0.027	0.033	0.886	0.18	0.654	0.99	0.904
Compound_550	CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.762	0.595	0.394	0.622	0.538	0.567	0.996	0.933	0.812	0.22	0.557
Compound_551	Oc1ccc(cc1Cc1cc(N)ccc1O)N	0.49	0.676	0.943	0.619	0.799	0.818	0.974	0.99	0.761	0.169	0.831
Compound_552	CN(c1ccc2c(c1)ccc([n+]2C)C=Cc1cc(n(c1C)c1ccccc1)C)C	0.726	0.796	0.604	0.617	0.603	0.908	0.927	0.834	0.991	0.733	0.883
Compound_553	C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C	0.993	0.386	0.161	0.51	0.558	0.588	0.714	0.648	0.565	0.997	0.518
Compound_554	OCC1OC(Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O	0.267	0.441	0.015	0.44	0.916	0.925	0.653	0.132	0.467	0.325	0.269
Compound_555	COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O	0.952	0.874	0.883	0.489	0.925	0.858	0.828	0.106	0.95	0.199	0.953
Compound_556	OC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F	0.317	0.633	0.501	0.33	0.858	0.462	0.997	0.809	0.663	0.024	0.897
Compound_557	FC(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.816	0.021	0.377	0.623	0.241	0.027	0.928	0.98	0.241	0.294	0.916
Compound_558	FC(c1ccccc1S(=O)(=O)N)(F)F	0.351	0.379	0.011	0.249	0.1	0.278	0.898	0.398	0.163	0.116	0.514
Compound_559	CCCCCC(CCC)CN	0.291	0.057	0.054	0.407	0.025	0.046	0.003	0.022	0.764	0.989	0.153
Compound_560	COc1ccc(c(c1)C(C)(C)C)O	0.765	0.112	0.823	0.674	0.614	0.117	0.08	0.218	0.758	0.914	0.652
Compound_561	OC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C1CCCCC1	0.179	0.344	0.104	0.23	0.084	0.377	0.324	0.209	0.229	0.391	0.18
Compound_562	COc1cccc(c1C(=O)O)C	0.183	0.163	0.223	0.271	0.154	0.024	0.202	0.024	0.454	0.073	0.107
Compound_563	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)N(=O)=O)C(F)(F)F	0.952	0.791	0.509	0.634	0.963	0.778	0.991	0.995	0.47	0.914	0.973
Compound_564	Ic1cnn(c1)C1CCNCC1	0.285	0.398	0.172	0.372	0.134	0.323	0.002	0.043	0.451	0.0	0.114
Compound_565	CCCC(=O)C	0.884	0.043	0.236	0.538	0.019	0.006	0.974	0.262	0.603	0.979	0.868
Compound_566	NCCS	0.094	0.105	0.016	0.276	0.054	0.067	0.003	0.021	0.612	0.093	0.51
Compound_567	C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC	0.226	0.572	0.049	0.224	0.5	0.643	0.076	0.184	0.166	0.04	0.237
Compound_568	CCCCCCCCCCCCCCOC(=O)c1cc(cc(c1)S(=O)O)C(=O)OCCCCCCCCCCCCCC	0.684	0.197	0.598	0.391	0.363	0.602	0.786	0.314	0.734	0.981	0.308
Compound_569	OCC(O)C	0.573	0.087	0.05	0.416	0.083	0.059	0.914	0.018	0.065	0.103	0.236
Compound_570	CC(=C)C(=O)OCCN1CCNC1=O	0.078	0.491	0.027	0.303	0.192	0.009	0.003	0.708	0.495	0.111	0.438
Compound_571	CCN1CCCC1CN=C(c1cc(ccc1OC)S(=O)(=O)CC)O	0.253	0.502	0.233	0.146	0.089	0.499	0.17	0.003	0.363	0.274	0.116
Compound_572	Clc1cccc(c1c1ccc(cc1)O)Cl	0.974	0.758	0.908	0.785	0.976	0.912	0.981	0.884	0.667	0.966	0.954
Compound_573	OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O	0.4	0.56	0.487	0.356	0.057	0.551	0.793	0.083	0.364	0.435	0.765
Compound_574	N#CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC2(O1)CCCC2	0.711	0.413	0.025	0.443	0.605	0.186	0.982	0.995	0.32	0.634	0.7
Compound_575	CCCCC(CCl)CC	0.99	0.103	0.294	0.654	0.343	0.171	0.995	0.97	0.944	1.0	0.965
Compound_576	CCCCCCCCCCCCCCCl	1.001	0.043	0.309	0.704	0.469	0.269	0.998	0.997	0.178	1.0	0.907
Compound_577	ClCC=C	0.93	0.055	0.308	0.706	0.565	0.033	0.996	0.996	0.623	0.998	0.913
Compound_578	CNCC12CCC(c3c1cccc3)c1c2cccc1	0.093	0.47	0.072	0.234	0.358	0.528	0.891	0.014	0.405	0.043	0.14
Compound_579	COc1ccccc1OCCN(Cc1ccccc1)CC(COc1cccc2c1c1ccccc1[nH]2)O	0.117	0.639	0.781	0.294	0.899	0.667	0.98	0.056	0.231	0.886	0.762
Compound_580	CN(c1ccccc1)C(=S)SSC(=S)N(c1ccccc1)C	0.895	0.65	0.505	0.481	0.537	0.98	0.976	0.175	0.727	1.0	0.623
Compound_581	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.986	1.0	0.058	0.678	0.924	0.898	0.037	0.945	0.555	0.99	0.087
Compound_582	Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)O	0.482	0.569	0.133	0.315	0.811	0.886	0.989	0.848	0.598	0.762	0.224
Compound_583	CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC	0.127	0.065	0.043	0.293	0.025	0.171	0.131	0.099	0.35	0.153	0.235
Compound_584	CNC(c1cccc(c1)O)C	0.176	0.15	0.458	0.443	0.041	0.045	0.005	0.617	0.117	0.088	0.186
Compound_585	CCCCC(C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CCCC)CC)CC	0.065	0.393	0.146	0.214	0.126	0.413	0.763	0.078	0.471	0.317	0.471
Compound_586	CCC(c1cc(cc(c1O)n1nc2c(n1)cccc2)C(C)(C)C)C	0.251	0.724	0.364	0.664	0.292	0.901	0.573	0.089	0.825	0.928	0.79
Compound_587	C=CCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O	0.644	0.788	0.838	0.838	0.223	0.845	0.034	0.737	0.313	0.033	0.618
Compound_588	Clc1ccc(cc1)C(c1ccccc1)(O)C	0.373	0.629	0.843	0.632	0.724	0.601	0.33	0.249	0.339	0.963	0.987
Compound_589	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)(C)C)O)(C)C	0.747	0.502	0.699	0.412	0.847	0.358	0.972	0.042	0.705	0.752	0.556
Compound_590	N#CCC(CCCC(C)C)C	0.995	0.12	0.427	0.448	0.381	0.084	0.844	0.789	0.42	0.838	0.843
Compound_591	ClN1C(=O)N(C(C1=O)(C)C)Br	0.269	0.401	0.261	0.604	0.065	0.077	0.401	0.993	0.616	0.697	0.583
Compound_592	CCOC(=O)OC(OC(=O)[C@@H]1N2C(=O)C([C@H]2SC1(C)C)NC(=O)[C@@H](c1ccccc1)N)C	0.053	0.212	0.013	0.124	0.151	0.117	0.038	0.456	0.356	0.075	0.58
Compound_593	CCOC(=O)[C@@H](NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C)CCC(=O)OCC	0.634	0.605	0.384	0.315	0.554	0.14	0.255	0.781	0.401	0.938	0.924
Compound_594	COC(C(C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1	0.483	0.654	0.134	0.339	0.642	0.098	0.43	0.028	0.17	0.034	0.401
Compound_595	COC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.72	0.662	0.869	0.69	0.41	0.096	0.628	0.731	0.329	0.182	0.719
Compound_596	Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl	0.686	0.536	0.371	0.665	0.918	0.853	0.875	0.999	0.836	0.969	0.935
Compound_597	CCCc1ccc2c(c1)OCO2	0.644	0.276	0.969	0.566	0.162	0.499	0.975	0.864	0.204	0.994	0.697
Compound_598	ClCC(=O)N(c1c(C)cccc1C)C1CCOC1=O	0.786	0.453	0.273	0.758	0.934	0.042	0.985	0.954	0.423	0.335	0.609
Compound_599	NCCC(=O)O	0.019	0.112	0.009	0.078	0.034	0.004	0.0	0.001	0.075	-0.0	0.047
Compound_600	Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C	0.851	0.594	0.945	0.676	0.868	0.088	0.998	0.688	0.511	0.97	0.718
Compound_601	CNC1C(OC2C(C1O)OC(C(C2)N)OC1C(N)CC(C(C1O)O)N)OC1OC(CO)C(C(C1O)O)N	0.053	0.73	0.003	0.201	0.328	0.383	0.002	0.568	0.082	0.026	0.153
Compound_602	CCC(=O)OC1=C2CCC(C1)C2	0.85	0.613	0.438	0.632	0.263	0.028	0.935	0.966	0.217	1.0	0.453
Compound_603	N[C@@H]1CON=C1O	0.047	0.327	0.005	0.225	0.026	0.033	0.001	0.001	0.36	0.023	0.561
Compound_604	CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C	0.863	0.523	0.851	0.607	0.093	0.098	0.991	0.993	0.459	0.995	0.949
Compound_605	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)C)C	0.972	1.0	0.047	0.933	0.633	0.915	0.427	0.995	0.058	0.955	0.087
Compound_606	c1cccs1	0.92	0.469	0.596	0.492	0.195	0.355	0.998	0.046	0.982	0.998	0.641
Compound_607	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N	0.053	0.264	0.018	0.448	0.065	0.31	0.007	0.006	0.098	0.004	0.918
Compound_608	CCCSSSCCC	0.742	0.048	0.428	0.535	0.102	0.044	0.996	0.5	0.831	1.0	0.783
Compound_609	Brc1ccc(cc1)Oc1ccc(cc1Br)Br	0.982	0.704	0.882	0.754	0.674	0.717	0.998	0.928	0.442	0.999	0.995
Compound_610	NC(=O)C(Cl)(Cl)Cl	0.562	0.085	0.034	0.374	0.213	0.254	0.706	0.284	0.175	0.862	0.79
Compound_611	Clc1ccc2c(c1)[nH]c(=O)c1c([nH]2)cccc1	0.814	0.703	0.942	0.674	0.635	0.613	0.958	0.785	0.866	0.98	0.987
Compound_612	O=C(c1ccc(cc1)Cl)NCCN1CCOCC1	0.026	0.289	0.152	0.119	0.031	0.396	0.002	0.007	0.262	0.061	0.058
Compound_613	OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1	0.01	0.456	0.028	0.147	0.053	0.096	0.006	0.013	0.135	0.002	0.191
Compound_614	CC(=O)CCC=C(C)C	0.897	0.031	0.416	0.598	0.058	0.002	0.833	0.95	0.605	0.991	0.947
Compound_615	C=CC(=O)OCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.911	0.339	0.728	0.671	0.615	0.256	0.999	0.997	0.511	0.995	0.559
Compound_616	O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3	0.754	0.779	0.124	0.097	0.488	0.647	0.031	0.773	0.058	0.322	0.14
Compound_617	Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl	0.599	0.852	0.836	0.888	0.5	0.794	0.305	0.234	0.439	0.081	0.856
Compound_618	COc1nc(nc(c1)Cl)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O	0.251	0.288	0.121	0.285	0.467	0.737	0.12	0.225	0.314	0.401	0.405
Compound_619	OCC(N(C)C)(C)C	0.104	0.094	0.032	0.233	0.006	0.018	0.041	0.667	0.241	0.003	0.287
Compound_620	Clc1ccccc1c1ccccc1	0.98	0.396	0.944	0.794	0.626	0.426	0.991	0.208	0.982	0.986	0.648
Compound_621	O=N(=O)c1ccc(c(c1)C)C	0.964	0.14	0.836	0.646	0.336	0.189	0.999	0.956	0.733	0.997	0.92
Compound_622	O=CC=Cc1c(nc(c(c1c1ccc(cc1)F)COC)C(C)C)C(C)C	0.658	0.679	0.859	0.749	0.386	0.839	0.857	0.726	0.619	0.249	0.5
Compound_623	OCCCOCCN(CCOCCCO)CCOCCCO	0.051	0.089	0.057	0.103	0.066	0.191	0.002	0.05	0.119	0.321	0.237
Compound_624	CCNC(=O)NC(=O)C(=NOC)C#N	0.075	0.159	0.281	0.329	0.146	0.116	0.0	0.221	0.445	0.059	0.477
Compound_625	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O	0.555	0.53	0.749	0.473	0.737	0.64	0.889	0.853	0.381	0.011	0.589
Compound_626	C1CCCO1	0.835	0.181	0.164	0.531	0.038	0.103	0.993	0.647	0.674	0.996	0.8
Compound_627	C=C1CCC2(C1C2)C(C)C	0.986	0.393	0.611	0.569	0.628	0.064	0.647	0.977	0.731	0.992	0.891
Compound_628	Cc1c(F)cccc1Cl	0.975	0.092	0.751	0.633	0.181	0.03	0.995	0.958	0.88	0.999	0.164
Compound_629	CN(CCCOc1nn(c2c1cccc2)Cc1ccccc1)C	0.365	0.747	0.08	0.256	0.677	0.688	0.03	0.034	0.604	0.049	0.281
Compound_630	COC(=O)CC(C(=O)OC)C(=O)C	0.653	0.01	0.229	0.518	0.088	0.069	0.984	0.946	0.526	0.08	0.859
Compound_631	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F	0.715	0.538	0.965	0.66	0.96	0.57	0.776	0.967	0.348	0.521	0.695
Compound_632	NC(=O)NC1NC(=O)NC1=O	0.053	0.196	0.019	0.136	0.055	0.018	0.0	0.009	0.424	0.047	0.539
Compound_633	Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.789	0.99	0.363	0.751	0.974	0.997	0.003	0.972	0.079	0.998	0.639
Compound_634	CN(CCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl)C	0.494	0.539	0.061	0.142	0.651	0.643	0.451	0.227	0.38	0.194	0.348
Compound_635	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C	0.952	0.924	0.01	0.409	0.99	0.947	0.13	0.213	0.056	0.988	0.731
Compound_636	Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O	0.447	0.201	0.983	0.368	0.559	0.608	0.268	0.109	0.365	0.013	0.131
Compound_637	CSc1nn2c(c1N(=O)=O)cccc2	0.411	0.472	0.393	0.455	0.515	0.478	0.271	0.387	0.729	0.747	0.926
Compound_638	CC(NCC(c1ccccc1Cl)O)C	0.005	0.242	0.076	0.193	0.068	0.026	0.0	0.012	0.112	0.005	0.067
Compound_639	ClCc1ccccc1Cl	0.892	0.108	0.818	0.663	0.374	0.227	0.995	0.967	0.762	0.998	0.385
Compound_640	Brc1ccc(nc1)N(=O)=O	0.677	0.347	0.83	0.562	0.29	0.412	0.099	0.796	0.495	0.954	0.562
Compound_641	CCOP(=S)(SCn1nnc2c(c1=O)cccc2)OCC	0.656	0.473	0.982	0.563	0.905	0.242	0.387	0.083	0.42	0.062	0.399
Compound_642	Ic1cc(I)c(c(c1)C(=O)O)I	0.762	0.116	0.374	0.61	0.366	0.08	0.979	0.96	0.386	0.74	0.257
Compound_643	CN(P(=O)(N(C)C)F)C	0.653	0.164	0.336	0.662	0.316	0.097	0.099	0.999	0.802	0.879	0.588
Compound_644	CCc1ccccc1	0.785	0.136	0.672	0.583	0.055	0.06	0.997	0.654	0.89	0.997	0.238
Compound_645	O=C(C1CCCCN1)Nc1c(C)cccc1C	0.058	0.438	0.027	0.156	0.012	0.012	0.0	0.004	0.397	0.006	0.053
Compound_646	CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C	0.919	0.713	0.896	0.549	0.924	0.99	0.994	0.406	0.79	0.973	0.863
Compound_647	Cc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)C	0.644	0.762	0.978	0.48	0.781	0.532	0.988	0.532	0.992	0.021	0.986
Compound_648	Fc1nc2c(s1)cccc2	0.953	0.666	0.989	0.612	0.328	0.821	0.985	0.801	0.994	0.988	0.42
Compound_649	C=CC1OCC2(CO1)COC(OC2)C=C	0.867	0.421	0.57	0.673	0.41	0.575	0.986	0.997	0.678	0.984	0.849
Compound_650	CCCCOP(=O)(OCCCC)O	0.784	0.041	0.036	0.396	0.093	0.047	0.939	0.006	0.555	0.66	0.377
Compound_651	CN(C(C(c1ccccc1)O)C)Cc1ccccc1	0.003	0.429	0.03	0.073	0.038	0.363	0.001	0.066	0.056	0.039	0.033
Compound_652	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C	0.34	0.61	0.982	0.493	0.532	0.627	0.809	0.634	0.653	0.141	0.228
Compound_653	O=C(c1ccccc1)OCCCc1ccccc1	0.487	0.77	0.441	0.623	0.417	0.877	0.996	0.056	0.778	0.285	0.806
Compound_654	CCOc1ccccc1O[C@@H](c1ccccc1)[C@H]1OCCNC1	0.068	0.527	0.032	0.342	0.116	0.097	0.03	0.04	0.253	0.018	0.087
Compound_655	CC(CC(OB1OC(C)CC(O1)(C)C)(C)C)OB1OC(C)CC(O1)(C)C	0.697	0.59	0.026	0.506	0.513	0.744	0.99	0.861	0.588	0.726	0.684
Compound_656	CC(=O)NC1CCSC1=O	0.026	0.368	0.097	0.289	0.112	0.015	0.004	0.036	0.058	0.088	0.092
Compound_657	O=C1CCCN1C	0.212	0.38	0.239	0.463	0.007	0.023	0.042	0.103	0.407	0.033	0.228
Compound_658	CNC(=NN(=O)=O)NCc1cnc(s1)Cl	0.276	0.362	0.62	0.479	0.104	0.56	0.003	0.182	0.337	0.086	0.52
Compound_659	Clc1c(C)nc(c(c1Cl)Cl)Cl	0.664	0.215	0.819	0.581	0.427	0.685	0.997	0.957	0.937	0.894	0.104
Compound_660	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Br)Br	0.881	0.506	0.824	0.764	0.849	0.4	0.929	0.162	0.399	0.882	0.259
Compound_661	CCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCOC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC	0.417	0.528	0.89	0.782	0.879	0.858	0.961	0.971	0.393	0.264	0.575
Compound_662	CCOC(=O)C(C1CCCCCCCCCCC1)C	0.902	0.028	0.239	0.629	0.092	0.035	0.993	0.584	0.129	0.997	0.479
Compound_663	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O	0.66	0.55	0.14	0.366	0.5	0.335	0.047	0.167	0.058	0.612	0.321
Compound_664	O=C(c1cc2ccccc2cc1O)Nc1ccccc1	0.897	0.867	0.997	0.85	0.924	0.997	0.94	0.992	0.671	0.952	0.941
Compound_665	CCBr	0.887	0.118	0.428	0.63	0.097	0.022	0.951	0.989	0.802	1.0	0.921
Compound_666	COc1ccccc1N1CCNCC1	0.063	0.403	0.033	0.263	0.032	0.016	0.0	0.024	0.473	0.013	0.104
Compound_667	Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1OC(=O)C(C)(C)C)C)C(N)(C)C	0.402	0.401	0.072	0.382	0.021	0.573	0.037	0.153	0.391	0.026	0.193
Compound_668	N#CC(NC(=O)c1ccc(cc1)SC(F)(F)F)(COc1cc(C#N)ccc1C(F)(F)F)C	0.164	0.472	0.445	0.497	0.787	0.627	0.427	0.959	0.389	0.123	0.771
Compound_669	CCCI	0.88	0.161	0.287	0.634	0.124	0.164	0.991	0.982	0.708	0.998	0.803
Compound_670	CCCCOCC(CN1C(=O)N(CC(OC(=N)O)COCCCC)C(=O)C(C1=O)(CC)c1ccccc1)OC(=N)O	0.157	0.513	0.025	0.453	0.145	0.372	0.011	0.071	0.329	0.641	0.41
Compound_671	CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@H]1[C@@H]2O1)OC(=O)C(c1ccccc1)CO	0.058	0.583	0.009	0.428	0.297	0.049	0.001	0.026	0.058	0.011	0.19
Compound_672	NCCOCC	0.123	0.113	0.142	0.401	0.008	0.004	0.003	0.003	0.187	0.435	0.22
Compound_673	CC(=O)OC(Cc1ccccc1)(C)C	0.448	0.138	0.112	0.612	0.139	0.052	0.85	0.956	0.835	0.529	0.178
Compound_674	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(C#N)cc(cc1N(=O)=O)N(=O)=O)CCC(=O)OCC(=O)c1ccccc1	0.724	0.656	0.452	0.566	0.83	0.54	0.453	0.763	0.414	0.806	0.664
Compound_675	O=CN(Cc1cc(O)c(cc1Br)OC)CCc1ccc(cc1)O	0.147	0.451	0.379	0.69	0.681	0.611	0.114	0.353	0.511	0.379	0.234
Compound_676	CCCCOC(=O)C	0.814	0.006	0.167	0.68	0.059	0.024	0.997	0.52	0.848	0.633	0.861
Compound_677	CCOC(OC(C#CC1(O)C(=C2OC(OC2CC1(C)C)C)C)(C=C)C)C	0.678	0.719	0.338	0.486	0.724	0.936	0.974	0.995	0.407	0.754	0.29
Compound_678	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@H]4CCC1=O)C	0.608	0.76	0.303	0.167	0.052	0.42	0.008	0.069	0.059	0.007	0.596
Compound_679	CCCCCCCCCCCCCCOC(=O)Cl	0.943	0.032	0.26	0.723	0.192	0.109	0.998	0.998	0.91	1.0	0.964
Compound_680	Nc1ccc(c(c1)O)NC(=O)C(C(C(F)(F)F)(F)F)(F)F	0.768	0.493	0.869	0.582	0.686	0.175	0.919	0.669	0.344	0.023	0.86
Compound_681	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C	0.975	0.98	0.014	0.757	0.991	0.956	0.712	0.983	0.854	0.928	0.723
Compound_682	COCCOCCOCCO	0.628	0.114	0.107	0.466	0.075	0.13	0.187	0.363	0.283	0.497	0.575
Compound_683	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.975	1.0	0.005	0.828	0.791	0.916	0.056	0.462	0.044	0.418	0.065
Compound_684	CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC	0.358	0.585	0.714	0.574	0.554	0.672	0.037	0.596	0.457	0.663	0.906
Compound_685	CCCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CCC	0.702	0.315	0.207	0.634	0.905	0.25	0.943	0.965	0.607	0.236	0.715
Compound_686	CCCCCC=O	0.892	0.046	0.268	0.536	0.024	0.211	0.997	0.966	0.751	0.997	0.849
Compound_687	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)CC	0.056	0.426	0.886	0.073	0.848	0.257	0.017	0.065	0.087	0.035	0.162
Compound_688	O[C@@H]1CCCC=Cc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O	0.948	0.474	0.742	0.632	0.928	0.906	0.783	0.938	0.449	0.988	0.143
Compound_689	Cc1ccc2c(c1)C(C)(C)C(CC2(C)C)C	0.773	0.36	0.183	0.567	0.29	0.258	0.649	0.28	0.964	0.997	0.665
Compound_690	N=C(N1CCOCC1)N=C(N)N	0.064	0.186	0.392	0.485	0.009	0.23	0.001	0.366	0.237	0.088	0.087
Compound_691	OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC	0.426	0.63	0.922	0.532	0.441	0.096	0.045	0.444	0.221	0.007	0.685
Compound_692	CN(CC(N(C)C)CN1c2ccccc2Sc2c1cccc2)C	0.033	0.688	0.017	0.055	0.902	0.097	0.033	0.005	0.041	0.01	0.201
Compound_693	ClC1CCCCC1	0.98	0.145	0.401	0.638	0.296	0.244	0.996	0.968	0.826	0.999	0.126
Compound_694	FC(S(=O)(=O)N(S(=O)(=O)C(F)(F)F)c1ccccc1)(F)F	0.757	0.348	0.612	0.612	0.763	0.657	0.999	0.915	0.212	0.9	0.81
Compound_695	CCN(CCOC(=O)C(Cc1cccc2c1cccc2)CC1CCCO1)CC	0.419	0.643	0.017	0.245	0.112	0.105	0.285	0.168	0.314	0.674	0.402
Compound_696	C=CS(=O)(=O)CCOCCNc1nc(Nc2ccc(c(c2)NC(=O)N)N=Nc2cc3c(cc2S(=O)(=O)O)cc(cc3S(=O)(=O)O)S(=O)(=O)O)nc(n1)F	0.645	0.498	0.919	0.477	0.724	0.66	0.78	0.675	0.417	0.059	0.63
Compound_697	CCNC(Cc1ccccc1)C	0.016	0.154	0.068	0.209	0.005	0.081	0.001	0.004	0.265	0.758	0.04
Compound_698	CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C	0.036	0.192	0.01	0.125	0.164	0.098	0.003	0.017	0.058	0.006	0.245
Compound_699	OC1CC(COC2CC(O)C(C(O2)C)OC2CC(OC(=O)C)C(C(O2)C)O)OC(C1)OC1CCC2(C(C1)CCC1C2CC(O)C2(C1(O)CCC2C1=CC(=O)OC1)C)C	0.932	0.99	0.001	0.784	0.986	0.947	0.954	0.945	0.964	0.904	0.932
Compound_700	C=CC(=O)OCCCS(=O)(=O)O	0.772	0.218	0.112	0.444	0.559	0.454	0.984	0.983	0.368	0.848	0.335
Compound_701	CCCCO	0.636	0.061	0.103	0.532	0.024	0.018	0.952	0.193	0.121	0.361	0.579
Compound_702	COc1ccc2c3c1OC1[C@@]43CCN[C@H](C2)C4C=CC1O	0.633	0.257	0.052	0.319	0.13	0.098	0.02	0.297	0.058	0.002	0.409
Compound_703	CC(=O)Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OC(=O)C)(C)C	0.789	0.524	0.883	0.749	0.685	0.705	0.999	0.907	0.526	0.945	0.91
Compound_704	O=C(Nc1ccccc1)NC1CCCCC1C	0.794	0.348	0.727	0.767	0.34	0.642	0.054	0.42	0.521	0.532	0.074
Compound_705	OCCCNc1ccc(cc1N(=O)=O)N(CCO)CCO	0.475	0.144	0.74	0.386	0.605	0.097	0.001	0.594	0.319	0.164	0.566
Compound_706	COc1ccccc1N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C	0.053	0.535	0.03	0.008	0.117	0.135	0.003	0.035	0.526	0.006	0.087
Compound_707	Nc1ccc(nn1)C=Cc1ccc(o1)N(=O)=O	0.559	0.571	0.767	0.398	0.573	0.624	0.007	0.996	0.78	0.203	0.548
Compound_708	CC(=O)C1CC1	0.884	0.277	0.289	0.532	0.045	0.009	0.895	0.113	0.524	0.989	0.896
Compound_709	COC(=O)C=C(C)C	0.9	0.025	0.665	0.652	0.21	0.012	0.99	1.0	0.967	0.993	0.983
Compound_710	Cc1nnc(s1)SCC1=C(N2C(SC1)[C@@H](C2=O)N)C(=O)O	0.169	0.208	0.082	0.177	0.637	0.389	0.013	0.29	0.088	0.015	0.128
Compound_711	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N(=O)=O)C	0.363	0.627	0.608	0.46	0.287	0.588	0.206	0.831	0.549	0.099	0.156
Compound_712	CCP(=S)(OCC)Oc1cc(Cl)c(cc1Cl)Cl	0.913	0.516	0.708	0.738	0.824	0.681	0.973	0.982	0.733	0.999	0.774
Compound_713	C=CC#N	0.961	0.245	0.456	0.624	0.472	0.073	0.991	0.997	0.924	0.997	0.884
Compound_714	Clc1ccc(cc1)N(=O)=O	0.996	0.124	0.87	0.677	0.399	0.225	1.0	0.965	0.605	0.998	0.886
Compound_715	OC(=O)CCc1cc(c(c(c1)n1nc2c(n1)cccc2)O)C(C)(C)C	0.201	0.644	0.148	0.392	0.319	0.882	0.778	0.318	0.72	0.382	0.446
Compound_716	CCOc1ccc(cc1)Cc1cc(ccc1Cl)C1OC(CO)C(C(C1O)O)O	0.624	0.463	0.693	0.569	0.959	0.842	0.038	0.763	0.299	0.478	0.52
Compound_717	FC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.96	0.065	0.745	0.662	0.364	0.039	0.989	0.182	0.225	1.0	0.9
Compound_718	CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCCC1	0.053	0.603	0.003	0.146	0.214	0.405	0.002	0.024	0.442	0.003	0.18
Compound_719	CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C	0.716	0.336	0.973	0.829	0.85	0.098	0.991	0.885	0.31	0.158	0.731
Compound_720	OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(C(C)C)C)C)C)C1)C	0.983	0.93	0.034	0.785	0.898	0.901	0.007	0.977	0.204	0.997	0.66
Compound_721	CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1	0.05	0.496	0.03	0.302	0.196	0.293	0.509	0.025	0.227	0.024	0.087
Compound_722	O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2	0.711	0.756	0.992	0.796	0.043	0.898	0.938	0.936	0.95	0.464	0.2
Compound_723	C#CC(N)(C)C	0.395	0.087	0.179	0.366	0.014	0.118	0.234	0.024	0.701	0.494	0.427
Compound_724	Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C	0.283	0.496	0.399	0.484	0.301	0.098	0.686	0.026	0.788	0.573	0.611
Compound_725	c1ccncn1	0.635	0.237	0.896	0.534	0.11	0.113	0.018	0.499	0.981	0.745	0.355
Compound_726	Nc1ccccc1S(=O)(=O)c1ccccc1	0.523	0.318	0.774	0.574	0.72	0.309	0.765	0.466	0.733	0.621	0.296
Compound_727	CCCCCCCCCCCCCC1=NNC2N1N=C(C2Cl)C(C)(C)C	0.322	0.561	0.427	0.732	0.336	0.689	0.291	0.984	0.769	0.867	0.428
Compound_728	O=C(OCC[N+](C)(C)C)NCCCCCCNC(=O)OCC[N+](C)(C)C	0.027	0.167	0.047	0.399	0.063	0.242	0.174	0.094	0.385	0.005	0.258
Compound_729	C=CCc1ccc(c(c1)OC)OC	0.747	0.308	0.932	0.692	0.165	0.183	0.955	0.955	0.143	0.974	0.298
Compound_730	CCCCCCC1CC2CC1C=C2	0.998	0.275	0.092	0.559	0.694	0.052	0.551	0.786	0.623	1.0	0.739
Compound_731	Cn1cc[nH]c1=S	0.067	0.22	0.047	0.295	0.009	0.327	0.021	0.005	0.872	0.933	0.718
Compound_732	OCc1cccc(c1)Nc1ccncc1S(=O)(=O)NC(=O)NC(C)C	0.056	0.369	0.196	0.131	0.118	0.481	0.024	0.014	0.132	0.001	0.203
Compound_733	CON=C(c1ccccc1COc1cc(C)ccc1C(=O)O)C(=O)NC	0.166	0.733	0.14	0.367	0.171	0.613	0.854	0.333	0.314	0.861	0.549
Compound_734	OC(c1ccc(cc1)N(=O)=O)CNC(C)C	0.058	0.197	0.007	0.066	0.12	0.064	0.0	0.014	0.319	0.003	0.437
Compound_735	O=N(=O)c1ccc(c(c1)N(=O)=O)C	0.939	0.262	0.819	0.581	0.132	0.074	0.994	0.955	0.586	0.999	0.887
Compound_736	CCCCCCCCCCCC(=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_737	ClC(N(=O)=O)Cl	0.787	0.1	0.418	0.605	0.615	0.41	0.434	0.998	0.793	0.999	0.892
Compound_738	COC(=O)c1ccc2c(c1)n(C)cc2C1CCCC1	0.356	0.63	0.855	0.479	0.21	0.57	0.981	0.153	0.713	0.199	0.355
Compound_739	CC(=O)C1C(=O)CN(C1=O)c1ccccc1	0.683	0.455	0.272	0.415	0.142	0.121	0.46	0.013	0.357	0.062	0.289
Compound_740	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N	0.064	0.216	0.024	0.401	0.6	0.098	0.007	0.024	0.058	0.002	0.052
Compound_741	CCCCC(COC(=O)C(=C(c1ccc(cc1)OC)c1ccccc1)C#N)CC	0.894	0.678	0.131	0.693	0.957	0.847	0.964	0.515	0.599	0.953	0.925
Compound_742	Clc1ccc(s1)S(=O)(=O)Cl	0.878	0.574	0.774	0.601	0.519	0.61	0.952	0.996	0.835	0.979	0.494
Compound_743	COCCCO	0.678	0.159	0.116	0.497	0.032	0.034	0.567	0.367	0.167	0.059	0.574
Compound_744	O=c1n(C)sc2c1CCC2	0.245	0.707	0.06	0.464	0.031	0.148	0.17	0.005	0.535	0.991	0.75
Compound_745	CCC(=O)Nc1ccc(c(c1)Cl)Cl	0.941	0.396	0.973	0.747	0.225	0.753	0.999	0.701	0.454	0.92	0.41
Compound_746	OC(C(Cl)(Cl)Cl)O	0.886	0.061	0.135	0.579	0.021	0.169	0.772	0.063	0.287	0.227	0.958
Compound_747	ClP1(=O)OCCCN1CCCl	0.122	0.385	0.246	0.684	0.484	0.156	0.246	0.996	0.848	0.679	0.536
Compound_748	CC(=O)OC1CC2C(C1(C)CC2)(C)C	0.937	0.616	0.032	0.426	0.603	0.102	0.061	0.574	0.705	0.998	0.341
Compound_749	CCCCCCCC=CC	0.994	0.053	0.331	0.601	0.408	0.032	0.996	0.952	1.001	1.0	0.845
Compound_750	FC(c1ccc(cc1)C(Cl)(F)F)(Cl)F	0.946	0.167	0.788	0.692	0.645	0.312	0.998	0.981	0.942	0.998	0.52
Compound_751	O=C(CNC(=O)C(Cc1ccccc1)CSC(=O)C)OCc1ccccc1	0.129	0.559	0.029	0.196	0.298	0.182	0.687	0.199	0.23	0.42	0.162
Compound_752	CCCOCCOCCO	0.592	0.126	0.129	0.533	0.095	0.159	0.824	0.348	0.262	0.899	0.558
Compound_753	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(ccc2)C(=O)O	0.543	0.625	0.427	0.492	0.54	0.695	0.995	0.171	0.341	0.368	0.698
Compound_754	N#Cc1cc(sc1N)C	0.477	0.457	0.666	0.587	0.285	0.244	0.96	0.561	0.813	0.978	0.603
Compound_755	OCC(CBr)Br	0.661	0.11	0.16	0.601	0.207	0.09	0.966	0.888	0.311	0.939	0.901
Compound_756	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O	0.948	0.461	0.056	0.639	0.777	0.898	0.975	0.979	0.263	0.991	0.341
Compound_757	NC(=O)c1ccccc1	0.73	0.18	0.172	0.29	0.001	0.124	0.914	0.001	0.744	0.37	0.168
Compound_758	CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl	0.081	0.509	0.502	0.462	0.103	0.398	0.072	0.351	0.511	0.486	0.189
Compound_759	CCCC(c1cccc(c1)OC(=O)NC)C	0.564	0.401	0.197	0.401	0.167	0.058	0.019	0.974	0.422	0.061	0.066
Compound_760	OC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2	0.286	0.451	0.217	0.186	0.024	0.187	0.23	0.02	0.204	0.279	0.035
Compound_761	CC(=O)Oc1ccc(cc1C1C(=O)Oc2c1cc(cc2)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C	0.538	0.587	0.321	0.447	0.901	0.896	0.994	0.593	0.499	0.749	0.83
Compound_762	C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C	0.775	0.646	0.572	0.632	0.903	0.301	0.795	0.997	0.454	0.999	0.973
Compound_763	ClCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.96	1.0	0.863	0.932	0.756	0.374	0.363	0.444	0.441	0.206	0.071
Compound_764	O=C1CC(=O)NC(=O)N1	0.19	0.156	0.019	0.22	0.026	0.043	0.007	0.09	0.292	0.066	0.255
Compound_765	CC(CC(=O)C)C	0.884	0.052	0.628	0.496	0.014	0.003	0.895	0.634	0.532	0.978	0.794
Compound_766	CCCCCNC(=N)NN=Cc1c[nH]c2c1cc(OC)cc2	0.465	0.602	0.95	0.4	0.444	0.66	0.017	0.218	0.407	0.514	0.347
Compound_767	N#Cc1c(C)c(N=Nc2ccc(cc2)C(=O)OCCOc2ccccc2)c(n(c1=O)C)O	0.529	0.629	0.823	0.545	0.902	0.744	0.91	0.348	0.61	0.074	0.211
Compound_768	CC1CCC2C(C1)C(=O)OC2=O	0.792	0.245	0.186	0.429	0.129	0.034	0.961	0.921	0.742	0.177	0.271
Compound_769	O=N(=O)c1cc(N(=O)=O)c(c(c1)C(C)(C)C)O	0.828	0.159	0.71	0.61	0.905	0.898	0.867	0.983	0.922	0.678	0.929
Compound_770	CC(COC(=O)OC1CC(C)CCC1C(C)C)O	0.747	0.393	0.023	0.5	0.236	0.111	0.626	0.284	0.446	0.685	0.374
Compound_771	O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.802	0.819	0.708	0.39	0.851	0.653	0.958	0.752	0.81	0.909	0.96
Compound_772	CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC	0.817	0.497	0.981	0.688	0.128	0.178	0.909	0.433	0.198	0.99	0.319
Compound_773	O=C(C1=Cc2c(S1(=O)=O)cccc2)NC1CCCCC1	0.344	0.539	0.302	0.416	0.176	0.308	0.085	0.153	0.415	0.152	0.108
Compound_774	COC(=O)C(=C)C	0.945	0.12	0.226	0.571	0.193	0.01	0.995	0.982	0.935	0.993	0.963
Compound_775	CCOC(=O)c1ccc(c(c1)N(=O)=O)O	0.651	0.341	0.985	0.676	0.921	0.806	0.988	0.512	0.427	0.742	0.805
Compound_776	Clc1ccccc1c1ccccc1Cl	0.973	0.396	0.954	0.779	0.698	0.547	0.989	0.476	0.976	0.986	0.648
Compound_777	CC([C@@H](C(=O)OCCOCn1cnc2c1[nH]c(=N)nc2O)N)C	0.344	0.501	0.195	0.449	0.145	0.372	0.004	0.021	0.334	0.006	0.109
Compound_778	CC(C(Cl)(Cl)Cl)(O)C	0.837	0.099	0.122	0.619	0.029	0.104	0.946	0.115	0.276	0.532	0.941
Compound_779	CCCCCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)C(F)(F)F	0.089	0.418	0.007	0.112	0.434	0.596	0.09	0.163	0.273	0.046	0.14
Compound_780	CC(CN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccc(cc3)S(=O)(=O)O)nc(n2)N(CC(O)C)CC(O)C)nc(n1)Nc1ccc(cc1)S(=O)(=O)O)CC(O)C)O	0.881	0.559	0.61	0.338	0.887	0.663	0.952	0.204	0.421	0.544	0.664
Compound_781	OP(=O)(CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O	0.168	0.132	0.003	0.073	0.17	0.166	0.003	0.046	0.438	0.041	0.299
Compound_782	O[C@H]1CN=C(N[C@@H]1C(=O)O)C	0.022	0.373	0.231	0.226	0.062	0.007	0.0	0.048	0.062	0.001	0.01
Compound_783	O=C1c2ccccc2CCc2c1cccc2	0.619	0.807	0.94	0.604	0.229	0.396	0.833	0.958	0.566	0.993	0.906
Compound_784	CCCCc1cc2ccccc2c(n1)OCCN(C)C	0.289	0.838	0.045	0.128	0.093	0.585	0.001	0.033	0.409	0.05	0.087
Compound_785	OC(=O)C(c1ccc(cc1)C(c1cc(C)c(c(c1)C)N)(C)C)(C)C	0.167	0.677	0.553	0.264	0.565	0.845	0.991	0.007	0.553	0.045	0.856
Compound_786	NC(c1ccccc1)C(=O)OCCC(C)C	0.122	0.225	0.807	0.632	0.018	0.036	0.017	0.01	0.163	0.003	0.021
Compound_787	OC(=O)CCC=CC1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)OC(C(CC1C)C)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)C)O	0.607	0.759	0.012	0.261	0.805	0.663	0.15	0.192	0.2	0.604	0.487
Compound_788	Clc1cc(N)c(c(c1)C(=O)O)Cl	0.368	0.38	0.483	0.41	0.521	0.098	0.965	0.43	0.54	0.2	0.73
Compound_789	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)N(C)C)O)[C@@H](CCN2C[C@H](C)C[C@@H](C2)C)C[C@H](C(=O)C=CC(=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)C)C	0.275	0.689	0.034	0.217	0.568	0.778	0.003	0.23	0.215	0.724	0.545
Compound_790	CCCCC(CNC(=O)CCCCCC(C)C)CC	0.263	0.06	0.185	0.264	0.008	0.151	0.437	0.057	0.291	0.847	0.15
Compound_791	FC(C1(F)C(F)(F)C(F)(F)C(C(C1(F)S(=O)(=O)O)(F)F)(F)F)(F)F	0.746	0.481	0.108	0.595	0.279	0.289	0.988	0.776	0.382	0.927	0.123
Compound_792	CCCc1nc(c2n1[nH]c(nc2=O)c1ccccc1OCC)C	0.64	0.77	0.524	0.583	0.292	0.588	0.058	0.84	0.396	0.041	0.328
Compound_793	COc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C	0.904	0.778	0.902	0.602	0.909	0.881	0.871	0.122	0.539	0.078	0.208
Compound_794	O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O	0.347	0.582	0.189	0.364	0.16	0.059	0.001	0.038	0.415	0.016	0.696
Compound_795	NC(=O)C(F)(F)F	0.357	0.077	0.034	0.374	0.134	0.014	0.248	0.284	0.438	0.548	0.696
Compound_796	CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C(=O)O)C(=O)O	0.195	0.762	0.209	0.425	0.537	0.547	0.938	0.959	0.131	0.156	0.924
Compound_797	CCCC1CC(N(C1=O)C)C(=O)NC(C1OC(S(=O)C)C(C(C1O)O)O)C(Cl)C	0.778	0.344	0.064	0.43	0.374	0.208	0.003	0.672	0.394	0.673	0.329
Compound_798	Clc1ccc(cc1)S(=O)C	0.818	0.324	0.691	0.616	0.289	0.631	0.98	0.263	0.155	1.0	0.4
Compound_799	CCCSP(=S)(Oc1ccc(cc1Cl)Cl)OCC	0.874	0.544	0.985	0.716	0.517	0.271	0.88	0.851	0.613	0.999	0.725
Compound_800	CSC(C(=NOC(=O)NC)C)C	0.112	0.134	0.119	0.273	0.142	0.049	0.012	0.312	0.467	0.918	0.766
Compound_801	SCC(C(=O)O)NC(=O)C	0.003	0.117	0.005	0.106	0.105	0.023	0.001	0.018	0.213	0.004	0.068
Compound_802	CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CS(=O)(=O)O	0.095	0.503	0.185	0.287	0.075	0.499	0.978	0.675	0.334	0.931	0.405
Compound_803	ClCCCCc1nnnn1C1CCCCC1	0.44	0.532	0.095	0.547	0.18	0.804	0.018	0.865	0.135	0.064	0.296
Compound_804	SCC1SCC(SC1)CS	0.373	0.342	0.081	0.464	0.481	0.42	0.957	0.228	0.832	0.901	0.089
Compound_805	CC(OC(=O)CCCCC(=O)OC(C)C)C	0.659	0.017	0.232	0.543	0.059	0.027	0.972	0.158	0.361	0.826	0.767
Compound_806	Clc1ccc(cc1)C(=C1C(=O)NC(=C1C(=O)O)c1ccc(cc1)Cl)N	0.299	0.625	0.024	0.229	0.712	0.843	0.904	0.018	0.417	0.04	0.75
Compound_807	C1CC(CC(C1)C1CCCCC1)C1CCCCC1	0.993	0.265	0.179	0.452	0.595	0.702	0.962	0.657	0.94	0.997	0.42
Compound_808	COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1	0.791	0.488	0.013	0.328	0.523	0.784	0.055	0.871	0.406	0.147	0.462
Compound_809	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1OCC(C1O)O)O	0.944	0.5	0.095	0.726	0.568	0.157	0.948	0.962	0.272	0.988	0.117
Compound_810	Oc1ccccc1c1ccccc1O	0.959	0.779	0.916	0.823	0.554	0.512	0.963	0.99	0.862	0.777	0.845
Compound_811	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C	0.856	1.0	0.031	0.996	0.899	0.911	0.273	0.063	0.256	0.208	0.087
Compound_812	NCCS(=O)(=O)O	0.053	0.047	0.005	0.161	0.054	0.098	0.001	0.003	0.319	0.002	0.34
Compound_813	O=C1[C@@H](NC(=O)C(=NOC(C(=O)O)(C)C)c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)[O-]	0.505	0.315	0.018	0.051	0.159	0.306	0.007	0.185	0.038	0.007	0.187
Compound_814	Oc1c(Br)c(Br)c(c(c1Br)Br)O	0.903	0.166	0.833	0.68	0.469	0.652	0.994	0.969	0.584	0.985	0.954
Compound_815	Oc1c(OP(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(cc(c1O)C(C)(C)C)C(C)(C)C	0.726	0.549	0.611	0.608	0.972	0.546	0.346	0.734	0.861	0.914	0.649
Compound_816	OC(CC(=O)N)CC=[N+](C)C	0.004	0.107	0.003	0.246	0.011	0.016	0.011	0.016	0.09	0.006	0.291
Compound_817	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=CC(=O)OC(C(F)(F)F)C(F)(F)F	0.938	0.541	0.766	0.781	0.976	0.429	0.948	0.241	0.397	0.429	0.607
Compound_818	O=C1C=CC2(C(=C1)CCC1C2=CCC2(C1CCC2=O)C)C	0.971	1.0	0.221	0.808	0.948	0.93	0.009	0.895	0.187	0.998	0.5
Compound_819	FC(C=CC(F)(F)F)(F)F	0.944	0.086	0.705	0.678	0.554	0.031	0.997	0.971	0.875	0.999	0.92
Compound_820	O=C(N(C)C)Nc1ccc(c(c1)NC(=O)N(C)C)C	0.575	0.317	0.824	0.56	0.374	0.438	0.037	0.054	0.721	0.023	0.136
Compound_821	ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC	0.898	0.932	0.95	0.878	0.905	0.898	0.995	0.998	0.95	0.986	0.647
Compound_822	OCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.265	0.438	0.591	0.585	0.659	0.898	0.976	0.491	0.256	0.858	0.928
Compound_823	CCc1sc2c(c1)C(=NCC(=O)N2C)c1ccccc1Cl	0.651	0.596	0.844	0.685	0.357	0.75	0.847	0.859	0.749	0.236	0.452
Compound_824	CC(NSc1nc2c(s1)cccc2)(C)C	0.78	0.483	0.924	0.603	0.525	0.689	0.942	0.952	0.59	0.965	0.458
Compound_825	CO[C@H]1C[C@@H](O[C@H](C1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)OC1[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)C1CCCCC1)C	0.874	0.97	0.095	0.567	0.963	0.945	0.836	0.995	0.9	0.463	0.535
Compound_826	N#CC(C(=O)N)(Br)Br	0.339	0.139	0.063	0.385	0.659	0.207	0.67	0.643	0.579	0.694	0.801
Compound_827	Fc1ccc(cc1Cl)C(F)(F)F	0.986	0.21	0.962	0.719	0.539	0.11	0.999	0.994	0.787	1.0	0.484
Compound_828	CCCCOC(=O)CSCSCC(=O)OCCCC	0.66	0.002	0.167	0.664	0.539	0.359	0.994	0.861	0.584	0.997	0.917
Compound_829	O=c1[nH]c(=S)c2c([nH]1)nc[nH]2	0.123	0.427	0.215	0.406	0.152	0.867	0.001	0.511	0.444	0.045	0.573
Compound_830	Oc1ccc(cc1)C(c1ccccc1)(C)C	0.955	0.558	0.749	0.64	0.92	0.981	0.972	0.94	0.665	0.79	0.765
Compound_831	CCNC(Cc1cccc(c1)C(F)(F)F)C	0.049	0.263	0.105	0.308	0.03	0.098	0.027	0.02	0.058	0.4	0.082
Compound_832	O=C1OC(=O)c2c1c(Cl)ccc2	0.859	0.105	0.881	0.625	0.553	0.255	0.996	0.263	0.536	0.373	0.649
Compound_833	CCCCS(=O)(=O)Nc1ccc(cc1)C1=C(C#N)C(=O)OC1=Cc1ccco1	0.57	0.619	0.16	0.645	0.434	0.773	0.985	0.843	0.413	0.195	0.52
Compound_834	CCOP(=S)(OP(=S)(OCC)OCC)OCC	0.797	0.109	0.892	0.529	0.126	0.291	0.943	0.226	0.44	0.996	0.494
Compound_835	CN(CCOc1cc(C)c(cc1C(C)C)OC(=O)C)C	0.053	0.314	0.009	0.165	0.282	0.092	0.031	0.082	0.436	0.001	0.008
Compound_836	O=N(=O)c1cc(ccc1O)C(c1ccc(c(c1)N(=O)=O)O)(C)C	0.963	0.672	0.698	0.643	0.957	0.89	0.981	0.971	0.668	0.407	0.977
Compound_837	CCCCCCCCCCCCCCCCOC(=O)CCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.449	0.998	0.912
Compound_838	Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(C)C)Cn1cncn1	0.053	0.789	0.944	0.561	0.692	0.828	0.016	0.872	0.418	0.066	0.379
Compound_839	CC(=O)c1ccc(cc1)N	0.904	0.201	0.863	0.532	0.069	0.798	0.975	0.405	0.703	0.73	0.586
Compound_840	OCCOC(C)C	0.65	0.106	0.101	0.486	0.073	0.098	0.877	0.714	0.301	0.362	0.513
Compound_841	CNC(=O)Oc1ccccc1C1OCCO1	0.105	0.393	0.589	0.396	0.059	0.238	0.201	0.961	0.414	0.078	0.341
Compound_842	CCOC(=O)NS(=O)(=O)c1ccc(cc1)C	0.162	0.314	0.156	0.184	0.198	0.212	0.029	0.156	0.316	0.011	0.176
Compound_843	OC(=O)C(Cc1ccc(cc1)Oc1ccc(cc1)O)N	0.142	0.524	0.029	0.296	0.557	0.888	0.96	0.027	0.291	0.027	0.05
Compound_844	NC(=O)c1ccccc1C(F)(F)F	0.745	0.326	0.107	0.369	0.04	0.19	0.933	0.392	0.296	0.18	0.492
Compound_845	Brc1ccc(c(c1)F)I	0.999	0.131	0.849	0.629	0.339	0.339	0.999	0.925	0.639	1.0	0.507
Compound_846	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F	0.944	0.583	0.965	0.672	0.953	0.825	0.986	0.954	0.478	0.943	0.94
Compound_847	OC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F	0.151	0.399	0.483	0.438	0.91	0.499	0.903	0.769	0.276	0.237	0.308
Compound_848	CC(CC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)C	0.047	0.345	0.076	0.056	0.095	0.122	0.002	0.03	0.315	0.028	0.089
Compound_849	O=N(=O)c1ccnc(c1C)CSc1nc2c([nH]1)cccc2	0.216	0.533	0.796	0.487	0.431	0.723	0.061	0.353	0.41	0.422	0.787
Compound_850	COc1cc(ccc1OC)CC(C(=O)O)(NC(=O)N)C	0.097	0.267	0.068	0.162	0.017	0.085	0.134	0.019	0.285	0.006	0.022
Compound_851	CC(=CCCC=C(CCC=C(CCC=C(C)C)C)C)CCC=C(CCC=C(C)C)C	0.83	0.049	0.76	0.521	0.193	0.036	0.996	0.923	0.888	0.996	0.934
Compound_852	OC(=O)CN=C(N)N	0.028	0.077	0.086	0.174	0.032	0.003	0.0	0.134	0.093	0.0	0.034
Compound_853	CCCCCCCCCCCC(=O)OCC(C=NCCCCCCN=CC(COC(=O)CCCCCCCCCCC)(C)C)(C)C	0.68	0.141	0.724	0.693	0.089	0.36	0.916	0.68	0.107	0.484	0.553
Compound_854	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.877	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_855	Ic1ccc(cc1)c1ccc(cc1)I	0.982	0.462	0.901	0.805	0.698	0.172	0.997	0.309	0.748	0.983	0.509
Compound_856	CCCC[C@@H](CO)O	0.721	0.186	0.05	0.548	0.045	0.051	0.922	0.035	0.088	0.413	0.189
Compound_857	CCOC=C(C(=O)OCC)C(=O)OCC	0.949	0.116	0.527	0.587	0.513	0.25	0.991	0.501	0.655	0.995	0.982
Compound_858	ClCCN(C(COc1ccccc1)C)Cc1ccccc1	0.053	0.396	0.209	0.141	0.629	0.623	0.015	0.653	0.618	0.895	0.753
Compound_859	OCC(c1ccccc1)C(=O)OC1CC2C3C(C(C1)[N+]2(C)CC)O3	0.052	0.661	0.008	0.366	0.297	0.049	0.001	0.018	0.049	0.005	0.151
Compound_860	CC(=O)OC1CCCCC1C	0.889	0.229	0.038	0.535	0.091	0.024	0.98	0.514	0.641	0.99	0.178
Compound_861	CCCCCCCCCCCCNCCC#N	0.361	0.123	0.024	0.406	0.114	0.059	0.001	0.347	0.753	0.947	0.41
Compound_862	CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2	0.235	0.477	0.042	0.174	0.24	0.666	0.023	0.077	0.147	0.414	0.432
Compound_863	CN(C(=S)SSC(=S)N(C)C)C	0.567	0.114	0.068	0.478	0.341	0.898	0.189	0.859	0.96	1.0	0.649
Compound_864	CCOP(=O)(OCC)OCC	0.934	0.124	0.892	0.529	0.037	0.026	0.922	0.221	0.396	0.996	0.618
Compound_865	COC(=O)C(CSC(=O)C)C	0.471	0.063	0.197	0.605	0.166	0.015	0.993	0.317	0.207	0.47	0.825
Compound_866	C=CC(=O)OCCOc1ccccc1	0.734	0.207	0.905	0.811	0.527	0.143	0.952	0.972	0.979	0.939	0.173
Compound_867	CCOC(=O)CCCN(CCC(=O)OCC)C	0.096	0.147	0.049	0.198	0.057	0.035	0.016	0.017	0.146	0.137	0.654
Compound_868	c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1	0.952	0.635	0.741	0.663	0.924	0.098	0.999	0.652	0.969	0.99	0.677
Compound_869	CCC(OOC(OO)(CC)C)(OO)C	0.756	0.068	0.247	0.52	0.134	0.058	0.921	0.234	0.353	0.414	0.381
Compound_870	C1CCN(CC1)CCC(c1ccccc1)c1ccccc1	0.241	0.364	0.078	0.056	0.078	0.546	0.008	0.03	0.404	0.384	0.027
Compound_871	C=CC(=O)OCCCCCCCCCCOC(=O)C=C	1.0	0.151	0.239	0.768	0.896	0.857	0.999	0.999	0.929	1.0	0.968
Compound_872	CC(=O)CC(=O)OCCNCCc1ccccc1	0.021	0.279	0.045	0.476	0.035	0.059	0.002	0.023	0.411	0.118	0.015
Compound_873	CCOC(=O)C1C2CCC(N2)CC1OC(=O)c1ccccc1	0.104	0.515	0.156	0.446	0.011	0.069	0.04	0.044	0.088	0.385	0.139
Compound_874	CCCOc1ccc(cc1NC(=O)C)N(=O)=O	0.505	0.459	0.55	0.476	0.222	0.477	0.208	0.368	0.519	0.291	0.348
Compound_875	COC(C(=O)c1ccccc1)(c1ccccc1)OC	0.271	0.586	0.762	0.515	0.065	0.898	0.904	0.495	0.377	0.156	0.767
Compound_876	Cc1ccc(cc1)C=C1C(=O)C2(C(C1CC2)(C)C)C	0.969	0.634	0.207	0.513	0.243	0.555	0.084	0.611	0.262	0.998	0.888
Compound_877	OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl	0.155	0.446	0.182	0.339	0.955	0.736	0.992	0.05	0.16	0.056	0.334
Compound_878	Clc1ccc(cc1)SC(P(=O)(O)O)P(=O)(O)O	0.424	0.343	0.691	0.349	0.615	0.499	0.952	0.017	0.336	0.261	0.393
Compound_879	CCCCN(c1nc(c(s1)C=C1C(=O)N(N(C(=O)c2ccccc2)C(=O)C)C(=O)C(=C1C)C#N)c1ccccc1)CCCC	0.688	0.568	0.067	0.619	0.5	0.81	0.71	0.918	0.416	0.977	0.411
Compound_880	COC(=O)c1ccc(cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)CNS(=O)(=O)C	0.373	0.448	0.644	0.207	0.331	0.75	0.173	0.028	0.399	0.275	0.311
Compound_881	N#Cc1ccccc1C#N	0.975	0.199	0.779	0.594	0.409	0.03	0.991	0.564	0.916	0.985	0.941
Compound_882	OCC(C(CO)Br)Br	0.645	0.119	0.16	0.589	0.208	0.104	0.983	0.894	0.356	0.675	0.956
Compound_883	CCOC(=O)CCN(C(=O)c1ccc(c(c1)N(=O)=O)NC)c1ccccn1	0.348	0.687	0.658	0.574	0.27	0.405	0.121	0.473	0.392	0.446	0.396
Compound_884	CC(=O)Nc1ccc(cc1)C(=O)O	0.287	0.377	0.125	0.322	0.057	0.572	0.771	0.124	0.405	0.015	0.109
Compound_885	COP(=O)(Oc1ccc(cc1)N(=O)=O)OC	1.0	0.61	0.979	0.775	0.889	0.089	0.995	0.894	0.223	0.089	0.735
Compound_886	CC(c1cc(c(cc1C)O)C(C)(C)C)CC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C	0.836	0.588	0.421	0.55	0.984	1.0	0.236	0.947	0.916	0.99	0.76
Compound_887	C=CCCCCC=C	0.936	0.11	0.335	0.626	0.368	0.029	0.999	0.942	0.338	0.999	0.874
Compound_888	BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)Cl	0.505	0.42	0.994	0.719	0.755	0.753	0.992	0.996	0.598	0.96	0.754
Compound_889	Oc1cc2ccccc2c(c1)O	0.97	0.837	0.963	0.641	0.843	0.824	0.989	0.917	0.915	0.81	0.894
Compound_890	CCCC1C(=O)n2n(C1=O)c1cc(C)ccc1nc2N(C)C	0.471	0.528	0.093	0.712	0.272	0.719	0.01	0.035	0.447	0.61	0.138
Compound_891	BrCC(COP(=O)(OCC(CBr)Br)OCC(CBr)Br)Br	0.864	0.28	0.73	0.684	0.291	0.499	0.996	0.999	0.484	0.998	0.869
Compound_892	COP(=O)(OC)C	0.864	0.082	0.294	0.536	0.401	0.083	0.959	0.722	0.753	0.965	0.708
Compound_893	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O	0.975	0.363	0.074	0.675	0.455	0.243	0.804	0.386	0.067	0.992	0.129
Compound_894	C[C@@]12CC[C@H](C2(C)C)C[C@]1(C)O	0.917	0.745	0.053	0.453	0.542	0.109	0.047	0.219	0.402	0.974	0.483
Compound_895	CC1CC=C(C(=O)C1C)C	0.965	0.353	0.631	0.629	0.095	0.031	0.169	0.876	0.672	0.998	0.798
Compound_896	CCCCOC(=O)CCC(=O)C	0.685	0.02	0.205	0.704	0.099	0.059	0.987	0.296	0.511	0.992	0.895
Compound_897	Clc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1ccccc1	0.379	0.676	0.294	0.288	0.187	0.886	0.947	0.448	0.433	0.88	0.641
Compound_898	CC1CO1	0.811	0.17	0.392	0.541	0.134	0.058	0.993	0.522	0.868	0.992	0.851
Compound_899	Oc1cc(C)c(c(c1C)C)O	0.694	0.114	0.636	0.597	0.361	0.086	0.633	0.993	0.887	0.974	0.595
Compound_900	CON(C(=O)c1cc(oc1C)C)C1CCCCC1	0.481	0.51	0.294	0.468	0.027	0.601	0.06	0.345	0.541	0.522	0.68
Compound_901	CCN(CCN1c2ccccc2Sc2c1cccc2)CC	0.07	0.53	0.453	0.12	0.909	0.085	0.021	0.048	0.074	0.035	0.154
Compound_902	Fc1ccc(cc1)N1CCNCC1	0.199	0.408	0.085	0.261	0.095	0.06	0.002	0.769	0.548	0.003	0.028
Compound_903	CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1	0.559	0.582	0.491	0.65	0.616	0.658	0.057	0.952	0.539	0.168	0.535
Compound_904	O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	0.557	0.577	0.894	0.898	0.049	0.655	0.046	0.016	0.195	0.558	0.45
Compound_905	CN1CCN2C(C1)c1ccccc1Cc1c2nccc1	0.278	0.796	0.049	0.029	0.163	0.395	0.002	0.001	0.468	0.052	0.078
Compound_906	OCc1ccc(cc1)OC	0.451	0.116	0.712	0.613	0.38	0.265	0.768	0.084	0.511	0.027	0.236
Compound_907	CCCCC(CP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC	0.622	0.038	0.099	0.542	0.5	0.516	1.0	0.242	0.624	0.997	0.695
Compound_908	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC	0.577	0.558	0.929	0.31	0.259	0.731	0.541	0.141	0.348	0.652	0.537
Compound_909	CCSCCSP(=O)(OCC)OCC	0.886	0.041	0.864	0.534	0.275	0.095	0.983	0.087	0.181	0.996	0.682
Compound_910	OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl	0.062	0.521	0.013	0.241	0.781	0.517	0.027	0.616	0.057	0.987	0.117
Compound_911	Clc1ccc(c(c1)O)N	0.72	0.59	0.956	0.554	0.516	0.243	0.969	0.931	0.744	0.827	0.991
Compound_912	Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.908	0.149	0.843	0.688	0.905	0.902	0.987	0.969	0.796	0.994	0.918
Compound_913	Clc1cc2c(=O)[nH]c(=O)c3c2c2c1c1c(Cl)cc4c5c1c(c2c(c3)Cl)c(Cl)cc5c(=O)[nH]c4=O	0.895	0.544	0.917	0.448	0.808	0.787	0.972	0.629	0.442	0.536	0.968
Compound_914	Oc1ccc(cc1)Cc1ccc(cc1)O	0.899	0.784	0.69	0.635	0.889	0.972	0.99	0.918	0.791	0.598	0.842
Compound_915	COCC(OCC(OCC(O)C)C)C	0.594	0.065	0.059	0.502	0.156	0.215	0.344	0.416	0.277	0.564	0.611
Compound_916	O=C1CCCCCN1SSN1CCCCCC1=O	0.275	0.403	0.202	0.433	0.222	0.356	0.011	0.691	0.394	0.982	0.625
Compound_917	CCCCCCCCCCCCCCCCOC(=O)C=C	1.0	0.009	0.234	0.807	0.846	0.782	1.0	0.999	0.986	1.0	0.94
Compound_918	CCCC(C(=O)c1ccccc1)NC	0.06	0.155	0.186	0.316	0.008	0.059	0.001	0.09	0.479	0.107	0.026
Compound_919	O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.92	0.118	0.919	0.581	0.783	0.623	0.997	0.765	0.458	0.44	0.616
Compound_920	NC(=NC(=Nc1ccccc1C)N)N	0.473	0.355	0.887	0.611	0.099	0.155	0.514	0.515	0.553	0.146	0.181
Compound_921	O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1CC(C2)n1c(C)nnc1C(C)C	0.407	0.716	0.07	0.276	0.11	0.882	0.451	0.633	0.35	0.469	0.094
Compound_922	CCC[N+]12C3CC45C(C2CC(C3C4O)C(C1O)CC)N(C)c1c5cccc1	0.422	0.727	0.001	0.499	0.409	0.512	0.004	0.413	0.276	0.684	0.396
Compound_923	OC(C[N+](C)(C)C)CC(=O)[O-]	0.059	0.067	0.002	0.286	0.038	0.005	0.007	0.024	0.01	0.0	0.069
Compound_924	CCOCN(c1c(C)cccc1CC)C(=O)C(=O)O	0.726	0.481	0.336	0.336	0.086	0.061	0.514	0.18	0.165	0.191	0.326
Compound_925	C=CC[N@+]12CC[C@@]34[C@@H]2C[C@@H](/C(=C\CO)/C1)C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N@+](C/C/1=C/CO)(CC5)CC=C	0.053	0.549	0.046	0.557	0.822	0.67	0.005	0.921	0.091	0.016	0.527
Compound_926	FC(C(F)(F)F)(C(F)(F)F)C(F)(F)O	0.803	0.076	0.135	0.577	0.281	0.024	0.96	0.119	0.35	0.916	0.96
Compound_927	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1nc(ccc1C(=O)O)C(F)(F)F	0.369	0.318	0.101	0.306	0.371	0.672	0.077	0.991	0.282	0.045	0.438
Compound_928	COC(=O)C(C#N)(C)C	0.844	0.069	0.199	0.496	0.148	0.026	0.837	0.977	0.59	0.043	0.797
Compound_929	OCCN1CCOC21CCCCC2	0.069	0.303	0.289	0.137	0.054	0.358	0.005	0.113	0.148	0.005	0.123
Compound_930	O=C=NC(c1cccc(c1)C(=C)C)(C)C	0.752	0.399	0.77	0.553	0.011	0.348	0.843	0.739	0.786	0.727	0.788
Compound_931	O=C=Nc1ccc(c(c1)C(F)(F)F)Cl	0.778	0.625	0.816	0.757	0.655	0.483	0.998	0.962	0.709	0.978	0.872
Compound_932	CSc1ccc(cc1)C(=O)C(C)C	0.788	0.229	0.713	0.691	0.316	0.312	0.935	0.019	0.199	0.947	0.605
Compound_933	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F	0.321	0.268	0.259	0.328	0.606	0.67	0.183	0.641	0.296	0.038	0.488
Compound_934	O=N(=O)C(=Cc1ccco1)Br	0.625	0.449	0.513	0.52	0.138	0.511	0.97	0.907	0.649	0.971	0.829
Compound_935	COC(=O)NC(=NC(=O)OC)SC	0.151	0.149	0.637	0.576	0.14	0.063	0.02	0.998	0.501	0.368	0.715
Compound_936	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(O[C@]3(O[C@@]1(C)[C@H](O)[C@H]3C)[C@H](C)C2)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C	0.112	0.729	0.0	0.146	0.438	0.523	0.007	0.079	0.138	0.106	0.434
Compound_937	CCCCCCCC(=O)N(C)C	0.861	0.057	0.203	0.507	0.012	0.117	0.15	0.195	0.607	0.793	0.523
Compound_938	O=C1Nc2c(C1Cl)c(CCOC(=O)c1ccccc1)ccc2	0.431	0.558	0.971	0.581	0.927	0.706	0.995	0.967	0.655	0.507	0.703
Compound_939	OC(=O)COCn1cnc2c1[nH]c(N)nc2=O	0.064	0.467	0.148	0.198	0.115	0.168	0.001	0.064	0.069	0.025	0.235
Compound_940	CN(CCOC(c1ccccc1C)c1ccccc1)C	0.071	0.122	0.01	0.075	0.093	0.098	0.002	0.004	0.122	0.002	0.027
Compound_941	O=C(NC(c1ccccc1)(C)C)Nc1ccc(cc1)C	0.889	0.633	0.978	0.637	0.635	0.986	0.874	0.175	0.549	0.287	0.653
Compound_942	CCN(c1ccc2c(c1)oc(=O)cc2C)CC	0.952	0.827	0.965	0.681	0.899	0.516	0.958	0.965	0.76	0.993	0.923
Compound_943	OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1	0.309	0.406	0.028	0.346	0.409	0.362	0.008	0.109	0.058	0.004	0.2
Compound_944	CN(CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.06	0.353	0.002	0.392	0.135	0.069	0.105	0.506	0.329	0.244	0.656
Compound_945	c1ccc2c(c1)c1ccccc1cc2	0.988	0.649	0.974	0.622	0.566	0.646	0.999	0.968	0.969	1.0	0.952
Compound_946	OCC(Cn1ccc(nc1=O)N)OCP(=O)(O)O	0.275	0.345	0.046	0.336	0.577	0.089	0.037	0.007	0.151	0.003	0.285
Compound_947	Brc1ccc2c(c1)Oc1c(O2)cc(c(c1)Cl)Cl	0.944	0.512	0.952	0.688	0.699	0.625	0.781	0.911	0.649	0.992	0.991
Compound_948	Clc1cc(C(=O)O)c(cc1Cl)Cl	0.647	0.08	0.541	0.592	0.651	0.446	0.996	0.98	0.552	0.915	0.391
Compound_949	CCCCCCCCNCCNCCNCCCCCCCC	0.112	0.067	0.037	0.451	0.033	0.215	0.061	0.137	0.511	0.833	0.154
Compound_950	O=C1OC(=O)c2c1cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)OC2=O)(C)C	0.828	0.592	0.978	0.631	0.997	0.796	0.996	0.243	0.491	0.072	0.959
Compound_951	CCOCCOCCOCCOC(=O)C(=C)C	0.969	0.165	0.343	0.672	0.582	0.114	0.991	0.601	0.648	1.0	0.952
Compound_952	CCOC(=O)[C@@H](N[C@H]1CCCN2N(C1=O)[C@@H](CCC2)C(=O)O)CCc1ccccc1	0.574	0.247	0.012	0.264	0.106	0.098	0.004	0.033	0.269	0.731	0.155
Compound_953	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)CC	0.864	0.011	0.229	0.63	0.079	0.075	0.977	0.643	0.183	0.965	0.924
Compound_954	Brc1cc2c(cc1Br)oc1c2cc(Br)c(c1)Br	0.722	0.522	0.992	0.613	0.689	0.651	0.986	0.97	0.742	0.999	0.976
Compound_955	Clc1ccc(c(c1)Cl)N	0.923	0.218	0.943	0.658	0.203	0.198	0.995	0.929	0.92	0.992	0.399
Compound_956	C=CC(F)(F)F	0.932	0.085	0.705	0.698	0.48	0.038	0.996	0.991	0.789	1.0	0.902
Compound_957	Fc1ccc(c(c1)F)N	0.903	0.293	0.943	0.658	0.183	0.098	0.986	0.929	0.739	0.99	0.293
Compound_958	CCC(c1ccccc1)(C(=O)N)C(=O)N	0.094	0.197	0.062	0.283	0.017	0.133	0.054	0.048	0.392	0.004	0.18
Compound_959	CC(CP1(=O)C(O)C(O)P(=O)(C(C1O)O)CC(C)C)C	0.527	0.392	0.309	0.51	0.78	0.449	0.551	0.187	0.357	0.41	0.263
Compound_960	ClC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl	0.053	0.249	0.009	0.045	0.114	0.265	0.001	0.153	0.218	0.02	0.082
Compound_961	ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl	0.914	0.67	0.853	0.609	0.695	0.585	0.998	0.774	0.548	0.998	0.818
Compound_962	CC(C1=CC(=Cc2ccccc2)C=C(C1=O)C(C)(C)C)(C)C	0.969	0.4	0.957	0.68	0.191	0.63	0.634	0.993	0.907	0.999	0.944
Compound_963	O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O	0.802	0.69	0.53	0.371	0.083	0.499	0.795	0.316	0.215	0.896	0.127
Compound_964	CC(COC(=O)C1CCCCC1C(=O)OCC(C)C)C	0.851	0.077	0.125	0.636	0.147	0.043	0.979	0.724	0.641	0.983	0.349
Compound_965	CC1C(=O)CCC1=O	0.92	0.224	0.186	0.454	0.047	0.075	0.69	0.05	0.338	0.195	0.848
Compound_966	CCCCC(COC(=O)C(O)C)CC	0.75	0.057	0.02	0.653	0.056	0.069	0.776	0.164	0.269	0.558	0.612
Compound_967	OCCNC(CC)C	0.003	0.108	0.074	0.147	0.009	0.004	0.0	0.027	0.362	0.804	0.147
Compound_968	OCNC(=O)NCO	0.216	0.084	0.05	0.262	0.253	0.048	0.001	0.045	0.548	0.017	0.328
Compound_969	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F	0.432	0.358	0.678	0.319	0.335	0.666	0.089	0.892	0.311	0.545	0.493
Compound_970	Clc1ccccc1Oc1ncnc(c1F)Cl	0.813	0.631	0.995	0.754	0.544	0.571	0.088	0.988	0.959	0.952	0.914
Compound_971	OC(=O)CC(C(CC(Cl)(Cl)Cl)Cl)(C)C	0.689	0.063	0.079	0.49	0.642	0.738	0.974	0.93	0.044	0.472	0.641
Compound_972	O=C(C(O)(C)C)c1ccccc1	0.259	0.105	0.394	0.52	0.022	0.223	0.826	0.063	0.401	0.05	0.317
Compound_973	CN1CCC(CC1)C1(O)c2ccccc2C=Cc2c1cccc2	0.09	0.629	0.189	0.135	0.126	0.251	0.0	0.019	0.273	0.002	0.176
Compound_974	OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=CC21C)F)(C)C	0.866	1.0	0.01	0.974	0.899	0.911	0.273	0.363	0.245	0.225	0.104
Compound_975	Nc1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)Cl	0.581	0.619	0.601	0.574	0.444	0.753	0.643	0.865	0.415	0.051	0.481
Compound_976	O=C(N1CCOC21CCCCC2)C(Cl)Cl	0.238	0.445	0.039	0.607	0.694	0.703	0.896	0.994	0.349	0.941	0.872
Compound_977	Brc1cc(Br)c(cc1Oc1c(Br)cc(c(c1Br)Br)Br)Br	0.958	0.704	0.921	0.728	0.647	0.652	0.995	0.98	0.382	0.999	0.995
Compound_978	OCNC(=O)CCP(=O)(OC)OC	0.093	0.06	0.036	0.311	0.23	0.295	0.002	0.145	0.28	0.001	0.269
Compound_979	OC(=N)C1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)C	0.07	0.556	0.208	0.175	0.62	0.307	0.018	0.014	0.345	0.012	0.138
Compound_980	Fc1cc(F)cc(c1)Br	0.997	0.159	0.84	0.622	0.239	0.16	0.997	0.93	0.722	0.998	0.262
Compound_981	OCC(COC1CC(C)CCC1C(C)C)O	0.933	0.332	0.016	0.416	0.163	0.1	0.686	0.009	0.246	0.544	0.119
Compound_982	COc1cc(c(cc1N)C)S(=O)(=O)NC	0.157	0.302	0.406	0.316	0.093	0.599	0.005	0.074	0.137	0.107	0.302
Compound_983	OOC(c1ccccc1)(C)C	0.687	0.176	0.819	0.517	0.066	0.103	0.862	0.244	0.557	0.424	0.583
Compound_984	CCCCCCCCCCCCCCCCCCCCCCO	0.928	0.03	0.113	0.556	0.093	0.229	0.987	0.494	0.204	0.901	0.571
Compound_985	O=C1Nc2c(O)cc(cc2C(O1)(C#CC1CC1)C(F)(F)F)Cl	0.734	0.551	0.41	0.695	0.776	0.681	0.702	0.986	0.376	0.739	0.767
Compound_986	OCCc1ccc(cc1)C(C)(C)C	0.112	0.137	0.884	0.5	0.068	0.274	0.353	0.444	0.607	0.069	0.197
Compound_987	CCC(c1cc(ccc1O)C(C)(C)C)C	0.609	0.093	0.264	0.645	0.514	0.955	0.132	0.255	0.789	0.99	0.428
Compound_988	Cn1c(OC)n[nH]c1=O	0.18	0.135	0.046	0.369	0.048	0.059	0.003	0.005	0.511	0.041	0.314
Compound_989	SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS	0.463	0.056	0.099	0.641	0.568	0.711	0.959	0.721	0.638	0.702	0.918
Compound_990	OCCN(S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC	0.131	0.229	0.306	0.675	0.256	0.121	0.76	0.225	0.304	0.088	0.552
Compound_991	CC(OC(=O)Nc1ccc2c(c1)[nH]c(n2)c1cscn1)C	0.573	0.769	0.915	0.609	0.511	0.674	0.126	0.2	0.448	0.156	0.756
Compound_992	CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C	0.664	0.718	0.377	0.457	0.245	0.342	0.015	0.034	0.725	0.127	0.726
Compound_993	CCOC(=O)C1C(C)CCCC1(C)C	0.894	0.18	0.582	0.619	0.165	0.029	0.931	0.684	0.208	0.977	0.425
Compound_994	O=C1CCC(CC1C(C)(C)C)C(C)(C)C	0.98	0.178	0.221	0.421	0.083	0.027	0.502	0.07	0.461	0.997	0.576
Compound_995	CCCCCCOCC(CO)O	0.837	0.519	0.031	0.591	0.094	0.194	0.64	0.059	0.415	0.858	0.166
Compound_996	OC1CCC2(C(=CCC3C2C(=O)C2=C(C)C4(CCC32)OC2C(C4C)NCC(C2)C)C1)C	0.599	0.85	0.002	0.528	0.709	0.881	0.298	0.446	0.104	0.178	0.162
Compound_997	OC(=O)CCCc1c[nH]c2c1cccc2	0.178	0.364	0.931	0.239	0.293	0.62	0.04	0.114	0.29	0.003	0.144
Compound_998	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl	0.952	0.506	0.824	0.812	0.975	0.333	0.818	0.15	0.366	0.906	0.54
Compound_999	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl	0.96	0.583	0.968	0.858	0.827	0.946	0.991	0.867	0.476	0.943	0.94
Compound_1000	CCCCC[C@@H](C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O	0.943	0.759	0.078	0.083	0.905	0.443	0.315	0.122	0.058	0.956	0.087