Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	ClCOC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.84	1.0	0.349	0.964	0.945	0.905	0.913	0.945	0.266	0.328	0.182
Compound_2	COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC=C)ccc1O)O	0.721	0.676	0.026	0.317	0.702	0.293	0.029	0.774	0.103	0.459	0.407
Compound_3	OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)n1ncc(c1)C(=O)NC	0.484	0.626	0.013	0.405	0.467	0.62	0.051	0.568	0.354	0.019	0.939
Compound_4	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)NC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl	0.728	0.531	0.987	0.619	0.899	0.849	0.746	0.956	0.916	0.246	0.918
Compound_5	N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br	0.624	0.632	0.831	0.558	0.64	0.661	0.616	0.35	0.748	0.355	0.561
Compound_6	OC(=O)COc1ccc(c2c1nccc2)Cl	0.492	0.423	0.718	0.443	0.365	0.398	0.394	0.441	0.342	0.342	0.79
Compound_7	CC(CC1CNC(=O)C1)C	0.054	0.249	0.175	0.249	0.004	0.017	0.005	0.042	0.465	0.013	0.093
Compound_8	CCCCCc1cc2OC(C)(C)C3C(c2c(c1C(=O)O)O)C=C(CC3)C	0.688	0.558	0.133	0.467	0.933	0.976	0.98	0.707	0.729	0.997	0.666
Compound_9	C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C	0.305	0.439	0.689	0.734	0.123	0.36	0.089	0.968	0.316	0.084	0.344
Compound_10	NC(=O)c1cccc(c1N)N	0.857	0.299	0.239	0.343	0.058	0.024	0.697	0.001	0.711	0.76	0.826
Compound_11	NC(=O)C(N)C	0.079	0.093	0.01	0.211	0.011	0.004	0.0	0.003	0.373	0.693	0.42
Compound_12	Nc1nc(N)c2c(n1)nc1c(n2)c(N)nc(n1)N	0.717	0.839	0.61	0.51	0.8	0.594	0.412	0.846	0.96	0.925	0.901
Compound_13	NC=N	0.326	0.162	0.44	0.448	0.317	0.154	0.001	0.595	0.861	0.482	0.583
Compound_14	NCc1ncccn1	0.217	0.276	0.416	0.439	0.101	0.09	0.001	0.022	0.412	0.006	0.051
Compound_15	NCCON	0.179	0.159	0.084	0.349	0.016	0.012	0.001	0.012	0.236	0.014	0.445
Compound_16	CCCCCCCCCCCCCCCCCCOP(=O)(O)O	0.983	0.06	0.039	0.401	0.159	0.122	0.988	0.028	0.8	0.649	0.367
Compound_17	NCc1ccc(c(c1)Cl)OC	0.632	0.146	0.781	0.647	0.399	0.548	0.005	0.033	0.598	0.286	0.293
Compound_18	CC(c1cc(C(=O)O)c(c(c1)C(c1ccccc1)C)O)c1ccccc1	0.443	0.775	0.076	0.296	0.966	0.987	0.545	0.024	0.597	0.56	0.164
Compound_19	ClCCCC(S(=O)(=O)O)O	0.669	0.135	0.035	0.566	0.249	0.311	0.728	0.962	0.316	0.037	0.246
Compound_20	COc1cc(ccc1OC)CC1NCCc2c1cc(OC)c(c2)OC	0.102	0.621	0.107	0.467	0.043	0.474	0.083	0.019	0.265	0.023	0.349
Compound_21	CC(=O)Nc1ccc(cc1S(=O)(=O)O)Cl	0.388	0.391	0.907	0.417	0.72	0.632	0.817	0.095	0.439	0.806	0.178
Compound_22	NC(C(=O)NN)CO	0.008	0.16	0.117	0.289	0.115	0.172	0.001	0.005	0.38	0.0	0.205
Compound_23	CC(OC(=O)C(N)C)C	0.068	0.09	0.089	0.382	0.028	0.002	0.002	0.023	0.541	0.111	0.27
Compound_24	ClCCCN1C(C)CCCC1C	0.796	0.314	0.033	0.167	0.126	0.475	0.043	0.947	0.065	0.245	0.267
Compound_25	OC(=O)c1ccccc1NN=C1C(=O)C=Cc2c1cccc2	0.589	0.724	0.814	0.484	0.757	0.815	0.996	0.77	0.555	0.816	0.771
Compound_26	ClC1=C(CCCC1=CNc1ccccc1)C=Nc1ccccc1	0.541	0.586	0.929	0.599	0.685	0.927	0.362	0.939	0.718	0.83	0.663
Compound_27	OS(=O)(=O)c1ccc(cc1NN=C1C(=O)c2c(C=C1S(=O)(=O)O)cc(c(c2N)N=Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1nc(N)nc(n1)Cl	0.654	0.513	0.998	0.529	0.74	0.651	0.497	0.814	0.415	0.054	0.432
Compound_28	ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)O)NNC1=C2C(=O)C=C(C=C2C=CC1=N)S(=O)(=O)N(c1ccccc1)C	0.693	0.609	0.903	0.629	0.754	0.655	0.836	0.786	0.411	0.273	0.532
Compound_29	COc1cc(c(cc1NC(=O)CC(=O)C)C)S(=O)(=O)O	0.345	0.418	0.857	0.394	0.409	0.642	0.032	0.032	0.411	0.18	0.361
Compound_30	CCCCCCCCCCCCCC(=O)NC(C(=O)O)CCC(=O)O	0.059	0.05	0.022	0.124	0.077	0.061	0.11	0.035	0.364	0.129	0.035
Compound_31	CCCCCCCCCCCCCOCCCN	0.356	0.127	0.029	0.421	0.037	0.202	0.461	0.025	0.511	0.95	0.263
Compound_32	O=C1CC2CCC(C1)N2Cc1ccccc1	0.284	0.463	0.229	0.17	0.003	0.131	0.0	0.115	0.166	0.686	0.103
Compound_33	OC(=O)C1(CCNCC1)c1ccccc1	0.005	0.322	0.094	0.08	0.013	0.017	0.0	0.003	0.115	0.0	0.038
Compound_34	COc1cc(c(cc1NN=C1C(=Cc2c(C1=O)c(N)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)OC)S(=O)(=O)CCOS(=O)(=O)O	0.648	0.604	0.99	0.482	0.712	0.653	0.957	0.514	0.407	0.073	0.385
Compound_35	Clc1nc(NCCNc2ccc3c(c2S(=O)(=O)O)Oc2c(=N3)c(Cl)c3c(=Nc4c(O3)c(c(cc4)NCCNc3nc(Cl)nc(n3)Nc3ccc(cc3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)c2Cl)nc(n1)Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O	0.621	0.522	0.997	0.49	0.712	0.652	0.718	0.136	0.432	0.307	0.678
Compound_36	CCC(=O)Nc1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.416	0.471	0.831	0.553	0.713	0.642	0.61	0.789	0.233	0.035	0.435
Compound_37	Cc1ccc(c(c1)S(=O)(=O)O)NN=C1C(=O)c2c(NC(=O)c3ccccc3)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O	0.596	0.565	0.896	0.617	0.728	0.657	0.939	0.267	0.422	0.521	0.175
Compound_38	COc1ccc(cc1NN=C1C(=O)c2c(C=C1S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.619	0.594	0.99	0.454	0.719	0.653	0.957	0.686	0.407	0.057	0.407
Compound_39	CC(CCc1ccccc1)NCC(=O)c1ccc(c(c1)C(=O)N)O	0.141	0.612	0.009	0.174	0.04	0.536	0.03	0.088	0.245	0.003	0.031
Compound_40	COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)C=CC1O)C	0.634	0.679	0.127	0.109	0.209	0.12	0.007	0.419	0.042	0.084	0.45
Compound_41	CN1C(=O)N(C(=O)C1=O)C	0.165	0.164	0.138	0.477	0.062	0.023	0.004	0.07	0.304	0.134	0.22
Compound_42	COC1(C)CC(C)C(=O)C(C)C(O)C(C)(O)C(OC(=O)C(C(C(C1OC1OC(C)CC(C1O)N(C)C)C)OC1OC(C)C(C(C1)(C)OC)O)C)(O)CC	0.094	0.704	0.0	0.145	0.375	0.614	0.003	0.192	0.261	0.141	0.101
Compound_43	CNCCN1C(=O)C(O)C(Sc2c1cccc2)c1ccc(cc1)OC	0.505	0.552	0.005	0.358	0.727	0.521	0.009	0.034	0.263	0.014	0.347
Compound_44	OC(=O)C(c1ccc(cc1)CC1CCCC1O)C	0.133	0.225	0.003	0.25	0.096	0.102	0.064	0.284	0.108	0.435	-0.001
Compound_45	Cc1onc(c1)NS(=O)(=O)c1ccccc1	0.081	0.224	0.046	0.124	0.223	0.556	0.019	0.015	0.378	0.03	0.107
Compound_46	Cc1onc(c1)NS(=O)(=O)c1ccc(cc1)N(=O)=O	0.181	0.281	0.066	0.172	0.218	0.38	0.02	0.13	0.079	0.204	0.4
Compound_47	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@]2(OCC3(CO[C@@]1(C)C=C3C)[C@H](C)C2)C	0.424	0.86	0.006	0.201	0.708	0.766	0.008	0.65	0.227	0.688	0.696
Compound_48	COc1cc(cc(c1OC)OC)C(=O)c1cnc(nc1N)N	0.094	0.542	0.335	0.601	0.178	0.352	0.033	0.037	0.867	0.008	0.832
Compound_49	O=Cc1cnc(nc1N)N	0.356	0.225	0.064	0.455	0.03	0.197	0.0	0.038	0.899	0.07	0.418
Compound_50	CN(C(=O)C)Nc1ccccc1	0.336	0.245	0.802	0.699	0.1	0.161	0.61	0.943	0.511	0.63	0.206
Compound_51	Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(cc1O)Cl	0.974	0.582	0.664	0.738	0.373	0.727	0.87	0.946	0.875	0.991	0.995
Compound_52	Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(c(c1O)Cl)Cl	0.965	0.582	0.754	0.772	0.373	0.727	0.87	0.966	0.868	0.991	0.995
Compound_53	Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl	0.903	0.59	0.861	0.701	0.682	0.627	0.634	0.558	0.902	0.985	0.986
Compound_54	Clc1ccc2c(c1)Oc1c(O2)ccc(c1)Cl	0.898	0.59	0.861	0.701	0.682	0.627	0.634	0.558	0.902	0.985	0.986
Compound_55	CNCN=O	0.28	0.058	0.176	0.421	0.131	0.017	0.002	0.677	0.746	0.11	0.575
Compound_56	O=CN(C1(NC(=N)NC1=O)C(=O)N)COCC(=O)O	0.073	0.328	0.0	0.198	0.071	0.658	0.001	0.023	0.28	0.003	0.376
Compound_57	CN(NS(=O)(=O)O)C	0.302	0.134	0.067	0.23	0.396	0.315	0.034	0.084	0.218	0.51	0.407
Compound_58	CN(S(=O)(=O)O)C	0.454	0.153	0.06	0.231	0.309	0.263	0.173	0.099	0.278	0.74	0.359
Compound_59	OC(=O)C(=O)NS(=O)(=O)O	0.088	0.113	0.056	0.189	0.131	0.157	0.02	0.867	0.044	0.048	0.401
Compound_60	OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cc(cc1Cl)O	0.323	0.474	0.037	0.312	0.888	0.712	0.992	0.027	0.363	0.126	0.749
Compound_61	Oc1cccc2c1N(C(=O)N)c1ccccc1C=C2	0.565	0.531	0.175	0.429	0.811	0.354	0.914	0.011	0.546	0.338	0.218
Compound_62	OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccc(cc1)O	0.595	0.656	0.96	0.783	0.925	0.833	0.979	0.92	0.339	0.394	0.121
Compound_63	OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1O	0.595	0.636	0.898	0.686	0.848	0.717	0.986	0.928	0.214	0.758	0.166
Compound_64	CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C=C2)C)(C)C	0.902	0.88	0.013	0.366	0.929	0.684	0.087	0.982	0.372	0.972	0.391
Compound_65	ClCCN(P(=O)(OCCC(=O)O)N)CCCl	0.045	0.079	0.01	0.332	0.603	0.151	0.158	0.516	0.491	0.042	0.299
Compound_66	O=CN1CCCC1c1cccnc1	0.064	0.386	0.081	0.472	0.012	0.505	0.002	0.01	0.396	0.017	0.112
Compound_67	Oc1ccc2c(c1)CC(=O)N2c1c(Cl)cccc1Cl	0.498	0.656	0.936	0.653	0.926	0.869	0.974	0.87	0.358	0.616	0.884
Compound_68	OC(=O)CCNc1ccccc1Cl	0.268	0.399	0.686	0.267	0.32	0.089	0.019	0.013	0.338	0.002	0.347
Compound_69	OC(COc1ccc(c2c1cccc2)OS(=O)(=O)O)CNC(C)C	0.025	0.535	0.039	0.22	0.356	0.35	0.53	0.008	0.279	0.146	0.556
Compound_70	COc1ccc(cc1C(=O)NCCN(=O)(CC)CC)S(=O)(=O)C	0.049	0.285	0.394	0.391	0.037	0.158	0.009	0.013	0.377	0.033	0.438
Compound_71	CN(=O)(CCOC(c1ccccc1)c1ccccc1)C	0.062	0.406	0.311	0.545	0.224	0.659	0.002	0.042	0.134	0.001	0.293
Compound_72	COc1ccc(cc1C(=O)NCC1CCCN1(=O)CC)S(=O)(=O)N	0.079	0.422	0.233	0.183	0.031	0.346	0.039	0.01	0.167	0.003	0.455
Compound_73	CCN(=O)(C(=O)c1cccc(c1)C)CC	0.191	0.464	0.756	0.599	0.004	0.6	0.014	0.117	0.437	0.225	0.389
Compound_74	Nc1nc2nc(N)nc3n2c(n1)nc(n3)N	0.286	0.65	0.71	0.564	0.383	0.667	0.006	0.885	0.823	0.277	0.631
Compound_75	Cc1nc(Nc2ccc(cc2)O)nc(c1)C1CC1	0.745	0.683	0.801	0.644	0.83	0.804	0.03	0.902	0.364	0.857	0.885
Compound_76	Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F	0.954	0.376	0.876	0.787	0.54	0.4	0.897	0.976	0.864	0.957	0.972
Compound_77	OC(=O)C1OC(=C(C(C1O)O)O)n1nc(c(=N)nc1N)c1cccc(c1Cl)Cl	0.646	0.371	0.997	0.616	0.272	0.641	0.507	0.696	0.225	0.012	0.304
Compound_78	OC(=O)C1OC(=C(C(C1O)O)O)n1nc(c(=O)nc1N)c1cccc(c1Cl)Cl	0.567	0.403	0.992	0.571	0.257	0.64	0.618	0.693	0.22	0.014	0.352
Compound_79	OC(c1ccc(cc1)C(C)C)CCC(=O)O	0.192	0.16	0.087	0.145	0.119	0.046	0.093	0.098	0.26	0.001	0.001
Compound_80	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1cc(I)ccc1C(=O)O	0.289	0.298	0.305	0.292	0.299	0.646	0.018	0.054	0.376	0.056	0.472
Compound_81	Cl	0.917	0.074	0.752	0.552	0.685	0.048	0.904	0.866	0.975	1.0	0.894
Compound_82	O=S	0.904	0.188	0.734	0.483	0.608	0.059	0.779	0.825	0.941	1.0	0.89
Compound_83	OP=O	0.887	0.218	0.047	0.262	0.605	0.081	0.456	0.025	0.901	0.969	0.771
Compound_84	CN(C=C(C=[N+](C)C)Cl)C	0.43	0.255	0.007	0.375	0.116	0.009	0.161	0.987	0.536	0.788	0.819
Compound_85	C[n+]1ccc(cc1)C(=O)C	0.366	0.178	0.652	0.54	0.01	0.179	0.002	0.774	0.49	0.072	0.242
Compound_86	NC(Cc1ccccc1)CCC(Cc1ccccc1)NC(=O)OCc1cncs1	0.221	0.558	0.105	0.35	0.147	0.878	0.89	0.31	0.53	0.02	0.508
Compound_87	CCOC(=O)C(NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1	0.366	0.549	0.046	0.158	0.232	0.515	0.041	0.537	0.387	0.434	0.284
Compound_88	CCCCCCC(CC=CCCCCCCCC(=O)NCCC[N+](C)(C)C)O	0.519	0.238	0.002	0.398	0.026	0.268	0.004	0.844	0.347	0.01	0.197
Compound_89	OC(=O)Cn1c(=O)n(C)c2c(c1=O)n(C)cn2	0.086	0.377	0.013	0.17	0.151	0.109	0.001	0.135	0.076	0.001	0.102
Compound_90	COc1cc2N(C)C3C4(c2cc1C1(CC2CN(Cc5c1[nH]c1c5cccc1)CC(C2)C(F)(F)C)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1	0.808	0.779	0.879	0.416	0.895	0.653	0.995	0.841	0.776	0.866	0.946
Compound_91	NCCCCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)N)CO)C)CO)CO)CC(=O)N)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(Cc1nc[nH]c1)N)CCC(=O)O)Cc1ccccc1)CO)CC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)N)CCSC)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)CCCNC(=N)N)CC(C)C)Cc1ccccc1)CCC(=O)O)CC(C)C	0.534	0.668	0.024	0.386	0.693	0.653	0.968	0.473	0.407	0.737	0.546
Compound_92	CCCCCCCCCCCCOS(=O)(=O)c1ccccc1	0.94	0.242	0.493	0.615	0.3	0.331	0.989	0.881	0.288	0.97	0.2
Compound_93	OC(=O)c1ccc(cc1NNc1ccccc1)S(=O)(=O)O	0.275	0.316	0.701	0.571	0.675	0.639	0.676	0.088	0.428	0.114	0.362
Compound_94	CCC[N+](CC)(CC)CC	0.156	0.769	0.275	0.594	0.032	0.054	0.01	0.116	0.522	0.157	0.203
Compound_95	CCC(c1ccccc1)(C(=O)O)N	0.016	0.129	0.053	0.193	0.005	0.022	0.831	0.0	0.084	0.0	0.021
Compound_96	OCC(CNC(=O)c1cc(N)cc(c1)C(=O)NCC(CO)O)O	0.068	0.368	0.197	0.234	0.011	0.108	0.003	0.003	0.354	0.002	0.206
Compound_97	NC1C(=O)N2C1SCC(=C2C(=O)O)Sc1scc(n1)c1cc[n+](cc1)C	0.51	0.327	0.187	0.301	0.494	0.542	0.006	0.524	0.139	0.092	0.161
Compound_98	OC(=O)Cc1nc(sc1C)SCC1=C(C(=O)O)N2C(=CC1)C(C2=O)N	0.627	0.298	0.619	0.326	0.437	0.436	0.02	0.867	0.061	0.13	0.184
Compound_99	OC(=O)CN(c1c(C)cccc1C)C(=O)C(=O)O	0.439	0.365	0.084	0.191	0.048	0.012	0.334	0.012	0.167	0.013	0.039
Compound_100	COCC(N(c1c(C)csc1C)C(=O)CSSCC(=O)N(c1c(C)csc1C)C(COC)C)C	0.368	0.629	0.162	0.44	0.538	0.75	0.944	0.085	0.441	0.906	0.71
Compound_101	COCC(N(C(S(=O)C(N(c1c(C)csc1C)C(COC)C)C(=O)O)C(=O)O)c1c(C)csc1C)C	0.426	0.55	0.272	0.268	0.512	0.499	0.974	0.303	0.43	0.943	0.45
Compound_102	CC(Nc1nc(O)nc(n1)O)(C)C	0.307	0.223	0.726	0.371	0.166	0.49	0.002	0.146	0.511	0.356	0.236
Compound_103	COCC(Nc1c(C)cccc1CC)C	0.359	0.34	0.894	0.351	0.054	0.029	0.008	0.257	0.367	0.114	0.237
Compound_104	OCC(Nc1c(C)cccc1CC)C	0.201	0.275	0.899	0.296	0.039	0.029	0.005	0.302	0.122	0.292	0.203
Compound_105	COCN(c1c(CC)cccc1CC)C(=O)C	0.537	0.683	0.848	0.673	0.052	0.13	0.382	0.347	0.676	0.349	0.398
Compound_106	COCC(N(c1c(C)cccc1CC)C(=O)C)C	0.698	0.508	0.561	0.698	0.067	0.073	0.312	0.112	0.471	0.042	0.215
Compound_107	Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O	0.859	0.352	0.999	0.592	0.752	0.71	0.885	0.773	0.504	0.157	0.272
Compound_108	Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O	0.675	0.44	0.994	0.596	0.694	0.664	0.698	0.891	0.488	0.48	0.217
Compound_109	O=C1C=CC2(C(=C1)C1(CO1)CC1C2CCC2(C1CCC2O)C)C	0.97	0.99	0.028	0.87	0.997	0.983	0.214	0.989	0.491	0.947	0.154
Compound_110	OC(c1cc(Cl)c(c(c1)Br)N)CNC(C)(C)C	0.107	0.241	0.131	0.206	0.609	0.506	0.002	0.011	0.244	0.032	0.364
Compound_111	Cc1cccc[n+]1CCCc1ccccc1	0.132	0.449	0.213	0.603	0.076	0.909	0.0	0.907	0.814	0.008	0.39
Compound_112	O=C1c2cc(N)c(cc2C=C(C1=NNc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.588	0.5	1.0	0.576	0.78	0.663	0.943	0.913	0.413	0.085	0.187
Compound_113	OS(=O)(=O)c1cc2C=C(C(=NNc3cc(ccc3S(=O)(=O)O)Nc3nc(F)nc(c3Cl)F)C(=O)c2c(c1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)N)S(=O)(=O)O	0.657	0.523	0.996	0.519	0.735	0.653	0.79	0.903	0.407	0.037	0.513
Compound_114	OCC[N+](CC(C[N+](CCO)(C)C)O)(C)C	0.046	0.229	0.005	0.409	0.032	0.02	0.003	0.068	0.04	0.001	0.137
Compound_115	CCCCCCCCC=CCCCCCCCCCCCC[N+](CCO)(CCO)C	0.769	0.317	0.011	0.554	0.211	0.795	0.68	0.706	0.938	0.009	0.231
Compound_116	Nc1ccc(cc1)Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)Nc1ccccc1	0.816	0.822	0.985	0.7	0.851	0.669	0.342	0.991	0.725	0.967	0.979
Compound_117	c1ccc(cc1)[S+](Cc1ccccc1)Cc1ccccc1	0.516	0.548	0.618	0.519	0.905	0.955	0.999	0.732	0.613	0.998	0.884
Compound_118	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC(CO)O)(C)C	0.081	0.231	0.0	0.315	0.019	0.175	0.006	0.006	0.367	0.001	0.129
Compound_119	Clc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)O	0.634	0.57	0.828	0.706	0.536	0.904	0.988	0.843	0.373	0.397	0.819
Compound_120	Nc1nc(I)c2c(n1)[nH]cn2	0.386	0.649	0.721	0.396	0.35	0.696	0.002	0.12	0.524	0.723	0.372
Compound_121	Oc1ccccc1N=Cc1c(O)ccc2c1cccc2	0.592	0.803	0.929	0.701	0.918	0.875	0.862	0.982	0.551	0.99	0.994
Compound_122	N=c1o[nH][n+](c1)N1CCOCC1	0.116	0.378	0.227	0.484	0.042	0.058	0.001	0.063	0.481	0.085	0.281
Compound_123	O[N+]12CC[N+](CC1)(CC2)F	0.131	0.375	0.705	0.544	0.023	0.06	0.001	0.915	0.522	0.094	0.57
Compound_124	C[S+](=O)(C)C	0.749	0.116	0.402	0.508	0.164	0.077	0.954	0.732	0.769	0.999	0.544
Compound_125	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)NNC2=C3C(=O)C=C(C=C3C=CC2=N)S(=O)(=O)O)nc(n1)NCCS(=O)(=O)O)CCO	0.68	0.498	0.994	0.387	0.669	0.655	0.122	0.516	0.41	0.022	0.638
Compound_126	OC(=O)CNc1ccc(cc1)F	0.66	0.335	0.392	0.218	0.474	0.013	0.007	0.033	0.336	0.001	0.151
Compound_127	COc1cc(N=Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c(cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O)C	0.694	0.56	0.979	0.564	0.761	0.685	0.643	0.2	0.455	0.567	0.349
Compound_128	COC(CNCC(=O)NCCc1ccccc1)OC	0.021	0.286	0.019	0.18	0.007	0.056	0.003	0.004	0.246	0.003	0.028
Compound_129	CCCC[n+]1ccccc1C	0.227	0.356	0.177	0.655	0.061	0.632	0.009	0.969	0.927	0.04	0.279
Compound_130	CN(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C	0.12	0.509	0.009	0.053	0.938	0.797	0.975	0.005	0.511	0.001	0.315
Compound_131	CCc1cccc[n+]1CCC1OCCCO1	0.133	0.356	0.126	0.618	0.046	0.73	0.024	0.881	0.673	0.244	0.57
Compound_132	N=C1C=CC2=CC(=CC(=O)C2=C1NNc1ccccc1S(=O)(=O)N(C1CCCCC1)C)S(=O)(=O)O	0.602	0.544	0.799	0.482	0.68	0.673	0.107	0.974	0.4	0.084	0.522
Compound_133	BrCCC[N+](C)(C)C	0.289	0.548	0.049	0.635	0.089	0.04	0.018	0.837	0.166	0.027	0.291
Compound_134	Oc1c2ccccc2c(c2c1cccc2)O	0.957	0.826	0.919	0.639	0.926	0.826	0.906	0.963	0.854	0.954	0.975
Compound_135	Oc1ccc(cc1N=Nc1c(O)ccc2c1cccc2)N(=O)=O	0.965	0.724	0.982	0.698	0.959	0.907	0.988	0.993	0.546	0.997	0.994
Compound_136	Nc1ccc(cc1)NN=C1C=Cc2c(C1=O)cccc2S(=O)(=O)O	0.572	0.463	0.907	0.532	0.649	0.698	0.892	0.52	0.442	0.076	0.193
Compound_137	Ic1ccc(c(c1)S(=O)(=O)O)C(=O)O	0.425	0.378	0.803	0.434	0.531	0.511	0.304	0.06	0.358	0.796	0.18
Compound_138	c1cc2ccccc2c(c1)C[n+]1cccc2c1cccc2	0.738	0.521	0.856	0.66	0.647	0.681	0.788	0.979	0.714	0.958	0.841
Compound_139	CC[N+]1(C)CCOCC1	0.087	0.43	0.038	0.526	0.01	0.007	0.006	0.008	0.215	0.038	0.163
Compound_140	O=C(c1ccccc1)Oc1ccc(cc1)S(=O)(=O)O	0.692	0.509	0.913	0.448	0.518	0.499	0.909	0.029	0.297	0.294	0.213
Compound_141	Cc1nn(c(c1N=Nc1cc(Cl)c(cc1O)S(=O)(=O)N)O)c1ccccc1	0.608	0.383	0.012	0.236	0.691	0.651	0.114	0.155	0.363	0.368	0.365
Compound_142	Oc1ccc2c(c1N=Nc1cc(cc(c1O)S(=O)(=O)O)N(=O)=O)cccc2	0.82	0.469	0.992	0.571	0.693	0.653	0.582	0.967	0.468	0.473	0.427
Compound_143	CC1=NN(C(=O)C1N=Nc1cc(cc(c1O)S(=O)(=O)O)N(=O)=O)c1ccccc1	0.489	0.459	0.96	0.551	0.625	0.647	0.165	0.278	0.405	0.186	0.426
Compound_144	CC1=NN(C(=O)C1N=Nc1ccc(cc1O)N(=O)=O)c1ccccc1	0.661	0.627	0.834	0.679	0.468	0.609	0.177	0.619	0.404	0.893	0.73
Compound_145	CN=C1C=CC2=CC(=CC(=O)C2=C1NNc1ccc(cc1S(=O)(=O)O)NC(=O)C(=C)Br)S(=O)(=O)O	0.685	0.641	0.999	0.723	0.713	0.654	0.133	0.964	0.429	0.388	0.528
Compound_146	O=C(C(=C)Br)Nc1ccc(c(c1)S(=O)(=O)O)NNC1=C2C(=O)C=C(C=C2C=CC1=N)S(=O)(=O)O	0.705	0.629	1.0	0.667	0.713	0.654	0.325	0.985	0.43	0.271	0.529
Compound_147	Clc1nc(Nc2ccc(cc2)Nc2nc(Cl)nc(n2)N=C2C(=O)c3c(NNc4ccc5c(c4S(=O)(=O)O)cccc5S(=O)(=O)O)cc(cc3C=C2S(=O)(=O)O)S(=O)(=O)O)nc(n1)N=C1C(=O)c2c(NNc3ccc4c(c3S(=O)(=O)O)cccc4S(=O)(=O)O)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O	0.638	0.507	0.996	0.553	0.736	0.655	0.882	0.886	0.412	0.164	0.527
Compound_148	O=C(c1ccc(c(c1)N)C)Nc1ccc(cc1)S(=O)(=O)O	0.708	0.404	0.982	0.642	0.447	0.529	0.256	0.073	0.399	0.024	0.145
Compound_149	CC(=CC(=O)OCC)NCC(=O)O	0.058	0.172	0.138	0.354	0.623	0.024	0.015	0.88	0.195	0.196	0.5
Compound_150	O=C(N1CC2(CC1C(=O)O)CC2)OC(C)(C)C	0.043	0.344	0.009	0.19	0.138	0.116	0.064	0.652	0.29	0.063	0.284
Compound_151	COCCOCC(C(=O)OC(C)(C)C)CC1(CCCC1)C(=O)O	0.699	0.253	0.008	0.258	0.506	0.209	0.965	0.39	0.377	0.117	0.666
Compound_152	CCOc1ccc(cc1)Nc1ccc(cc1)C(=C1C=CC(=[N+](Cc2cccc(c2)S(=O)(=O)O)CC)C=C1C)c1ccc(cc1C)N(Cc1cccc(c1)S(=O)(=O)O)CC	0.69	0.564	0.641	0.682	0.905	0.764	0.938	0.988	0.321	0.823	0.459
Compound_153	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)O)Nc1cc(cc2c1C(=O)C(=NNc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)C(=C2)S(=O)(=O)O)S(=O)(=O)O	0.642	0.564	0.931	0.509	0.755	0.656	0.485	0.663	0.407	0.11	0.568
Compound_154	CCCCCCCCCCCCc1cccc(c1Oc1ccccc1S(=O)(=O)O)S(=O)(=O)O	0.594	0.654	0.385	0.322	0.283	0.499	0.543	0.159	0.471	0.942	0.223
Compound_155	CN(C1C(=O)C(=C(C2(C1CC1Cc3c(cc(c(c3C(=C1C2=O)O)O)N)N(C)C)O)O)C(=O)N)C	0.52	0.706	0.003	0.126	0.512	0.632	0.279	0.054	0.31	0.031	0.15
Compound_156	OS(=O)(=O)OCC1(OC2OC(COS(=O)(=O)O)C(C(C2OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O	0.664	0.512	0.008	0.236	0.657	0.642	0.682	0.781	0.152	0.47	0.303
Compound_157	CCCCCCCCCCCC(=O)OC(CS(=O)(=O)O)C	0.482	0.08	0.051	0.29	0.126	0.201	0.858	0.161	0.348	0.677	0.271
Compound_158	COC(=O)c1csc(c1N)C	0.249	0.49	0.9	0.363	0.164	0.431	0.972	0.09	0.82	0.203	0.532
Compound_159	Fc1ccc(c(c1)F)C(C(c1ncnc(c1F)Cl)C)(Cn1cncn1)O	0.425	0.74	0.881	0.836	0.398	0.737	0.833	0.63	0.431	0.009	0.568
Compound_160	CNC1CN(CCC1C)Cc1ccccc1	0.024	0.305	0.051	0.162	0.001	0.079	0.0	0.09	0.43	0.006	0.016
Compound_161	Nc1ccc(cc1C)NCCCn1cncc1	0.273	0.545	0.873	0.553	0.137	0.687	0.014	0.425	0.754	0.004	0.199
Compound_162	O=C1CN(C(=O)N1)N	0.059	0.242	0.008	0.36	0.099	0.163	0.001	0.102	0.511	0.003	0.549
Compound_163	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Cl	0.068	0.395	0.139	0.093	0.008	0.194	0.001	0.904	0.706	0.066	0.221
Compound_164	CCC1CCC(CC1)CCC(=O)O	0.754	0.063	0.266	0.135	0.119	0.013	0.835	0.22	0.117	0.851	0.082
Compound_165	OC(COc1cccc2c1cc([nH]2)C)CNC(C)C	0.049	0.588	0.48	0.164	0.679	0.637	0.008	0.002	0.127	0.054	0.257
Compound_166	CCCCCCCCc1ccccc1OCCOCCOCCS(=O)(=O)O	0.211	0.49	0.2	0.371	0.217	0.594	0.827	0.73	0.439	0.923	0.28
Compound_167	ClNS(=O)(=O)c1ccccc1	0.334	0.392	0.182	0.247	0.046	0.247	0.601	0.229	0.429	0.843	0.519
Compound_168	CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC	0.957	0.67	0.327	0.598	0.905	0.884	1.0	0.988	1.0	1.0	0.918
Compound_169	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3cccc(c3)S(=O)(=O)O)nc(n2)N(CCO)CCO)nc(n1)Nc1cccc(c1)S(=O)(=O)O)CCO	0.927	0.446	0.236	0.304	0.877	0.67	0.974	0.207	0.429	0.203	0.868
Compound_170	CC(c1cc(C2CCCCC2)c(cc1C)O)CC(c1cc(C2CCCCC2)c(cc1C)O)c1cc(C2CCCCC2)c(cc1C)O	0.87	0.66	0.324	0.602	0.99	0.989	0.247	0.935	0.817	0.98	0.625
Compound_171	CC(CC(OOC(=O)CCCCCC(C)(C)C)(C)C)O	0.823	0.032	0.011	0.53	0.155	0.108	0.788	0.837	0.05	0.868	0.552
Compound_172	COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccccc1	0.195	0.656	0.916	0.583	0.101	0.637	0.967	0.145	0.705	0.075	0.955
Compound_173	O=C(CP(=O)(CCCCc1ccccc1)O)OCc1ccccc1	0.41	0.503	0.032	0.329	0.893	0.547	0.993	0.063	0.527	0.663	0.387
Compound_174	CCOP(Oc1c(C)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(C)cc(cc1C(C)(C)C)C(C)(C)C	0.505	0.562	0.897	0.579	0.699	0.738	0.281	0.302	0.819	0.987	0.664
Compound_175	OCC12COP(=O)(OC1)OC2	0.726	0.425	0.15	0.487	0.059	0.085	0.045	0.486	0.354	0.755	0.25
Compound_176	CC1CCC(C(C1)OC(=O)C(O)O)C(C)C	0.889	0.294	0.04	0.439	0.081	0.131	0.68	0.594	0.408	0.814	0.327
Compound_177	CCCCC(COc1ccc(cc1)N1CCS(CC1)([O-])[O-])CC	0.335	0.58	0.339	0.677	0.655	0.875	0.109	0.763	0.301	0.025	0.541
Compound_178	CCCC(C(=O)OCC)N	0.045	0.077	0.117	0.474	0.016	0.004	0.002	0.006	0.31	0.091	0.057
Compound_179	Cc1cc2nc3ccc(=[N+](C)C)cc3sc2cc1N	0.484	0.728	0.9	0.528	0.455	0.79	0.726	0.742	0.898	0.495	0.834
Compound_180	CCOC(=S)SCC	0.837	0.15	0.741	0.545	0.055	0.114	0.977	0.161	0.29	1.0	0.93
Compound_181	COc1c2c(=O)c3C[N+]4(CCCCC4)CC(=C)c3oc2c(c2c1cco2)OC	0.368	0.769	0.85	0.502	0.021	0.526	0.463	0.127	0.32	0.007	0.38
Compound_182	ICC[N+](C)(C)C	0.287	0.518	0.13	0.61	0.053	0.196	0.009	0.976	0.147	0.015	0.35
Compound_183	OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2(C)O)C)C	0.928	0.97	0.013	0.58	0.934	0.894	0.088	0.454	0.179	0.996	0.632
Compound_184	O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CC(C2(O)C(=O)COC1OC(C(=O)O)C(C(C1O)O)O)C)C)C	0.849	0.99	0.354	0.911	0.857	0.902	0.547	0.03	0.242	0.358	0.058
Compound_185	OC(=O)C1OC(OCCn2c(C)ncc2N(=O)=O)C(C(C1O)O)O	0.19	0.472	0.025	0.378	0.25	0.337	0.002	0.046	0.085	0.247	0.691
Compound_186	OC1C(O)C(Oc2ccc3c(c2)CCC2C3CCC3(C2CCC3O)C)OC(C1O)C(=O)O	0.571	0.871	0.005	0.365	0.871	0.834	0.678	0.771	0.108	0.918	0.439
Compound_187	C=CCNCCCCCC[N+](C)(C)C	0.131	0.44	0.011	0.6	0.069	0.015	0.002	0.162	0.058	0.002	0.277
Compound_188	N#CC(Cc1ccc(c(c1)OC)OC)(N)C	0.154	0.203	0.169	0.53	0.062	0.424	0.138	0.297	0.353	0.035	0.38
Compound_189	CC(CCCCCCCOOC(=O)C(S(=O)(=O)O)CC(=O)O)C	0.583	0.128	0.277	0.264	0.27	0.357	0.646	0.259	0.403	0.136	0.271
Compound_190	O=C(c1ccc(c(c1)N(=O)=O)C)Nc1ccc(cc1)S(=O)(=O)O	0.829	0.426	0.983	0.718	0.444	0.569	0.356	0.874	0.403	0.173	0.343
Compound_191	N#Cc1c(cccc1S(=O)(=O)CCCS(=O)(=O)O)C#N	0.404	0.337	0.281	0.293	0.558	0.562	0.795	0.082	0.363	0.053	0.15
Compound_192	OCC(CN(c1ccc(c(c1)N(=O)=O)NC)C)O	0.628	0.281	0.9	0.443	0.588	0.084	0.001	0.629	0.197	0.034	0.564
Compound_193	CN(c1ccc(cc1)N=Nc1sc(n[n+]1C)N(C(C)C)C(C)C)C	0.684	0.652	0.972	0.636	0.091	0.894	0.578	0.935	0.518	0.85	0.3
Compound_194	CC[N+](CC)(C)C	0.23	0.497	0.063	0.518	0.015	0.019	0.008	0.043	0.554	0.29	0.09
Compound_195	COCC(=O)Nc1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)N(CC(C(=O)O)O)C)I	0.057	0.503	0.005	0.162	0.072	0.273	0.012	0.033	0.385	0.007	0.213
Compound_196	COCC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N(CC(CO)O)C)I	0.06	0.51	0.002	0.202	0.072	0.273	0.012	0.034	0.364	0.007	0.234
Compound_197	COCC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N(CC(C(=O)O)O)C)I	0.063	0.503	0.005	0.177	0.072	0.273	0.012	0.145	0.351	0.007	0.213
Compound_198	COCC(=O)Nc1c(I)c(C(=O)N(CC(=O)C(=O)O)C)c(c(c1I)C(=O)N)I	0.112	0.49	0.007	0.317	0.08	0.232	0.287	0.019	0.344	0.004	0.203
Compound_199	COCC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N(CC(=O)C(=O)O)C)I	0.073	0.503	0.005	0.186	0.101	0.263	0.012	0.145	0.359	0.007	0.213
Compound_200	COCC(=O)Nc1c(I)c(C(=O)N(CC(=O)C(=O)O)C)c(c(c1I)C(=O)NCC(=O)O)I	0.096	0.503	0.057	0.331	0.124	0.264	0.037	0.094	0.37	0.006	0.202
Compound_201	COCC(=O)Nc1c(I)c(C(=O)N(CC(C(=O)O)O)C)c(c(c1I)C(=O)N)I	0.059	0.511	0.004	0.322	0.054	0.243	0.023	0.031	0.348	0.008	0.23
Compound_202	COCC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)NC)I	0.064	0.543	0.02	0.223	0.058	0.243	0.004	0.352	0.346	0.008	0.171
Compound_203	COCC(=O)Nc1c(I)c(C(=O)NCC(=O)O)c(c(c1I)C(=O)N(CC(=O)O)C)I	0.096	0.481	0.048	0.308	0.122	0.252	0.069	0.065	0.365	0.017	0.268
Compound_204	COCC(=O)Nc1c(I)c(C(=O)NCC(=O)O)c(c(c1I)C(=O)NC)I	0.091	0.514	0.176	0.343	0.087	0.219	0.022	0.356	0.334	0.02	0.219
Compound_205	COCC(=O)Nc1c(I)c(C(=O)N(CC(=O)O)C)c(c(c1I)C(=O)N)I	0.083	0.469	0.006	0.293	0.077	0.22	0.17	0.015	0.339	0.012	0.267
Compound_206	COCC(=O)Nc1c(I)c(C(=O)N)c(c(c1I)C(=O)NC)I	0.126	0.515	0.071	0.372	0.044	0.267	0.051	0.035	0.298	0.093	0.367
Compound_207	OC(=O)c1ccccc1n1c(=O)[nH]c(=O)c2c1cccc2	0.579	0.624	0.021	0.347	0.545	0.585	0.626	0.249	0.786	0.036	0.414
Compound_208	Oc1cc(Cl)c(c(c1)Cl)N1C(=O)Cc2c1cccc2	0.505	0.659	0.901	0.629	0.931	0.84	0.985	0.788	0.571	0.592	0.924
Compound_209	OC(=O)C(CN(c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)NCC(C(=O)O)O)I)C(=O)C)O	0.077	0.431	0.009	0.271	0.081	0.257	0.006	0.267	0.327	0.026	0.193
Compound_210	OCC(CNC(=O)c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)N(C(=O)C)CC(C(=O)O)O)I)O	0.073	0.45	0.002	0.264	0.081	0.257	0.006	0.061	0.371	0.035	0.229
Compound_211	OC(=O)CNC(=O)c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)N(C(=O)C)CC(C(=O)O)O)I	0.092	0.431	0.021	0.276	0.12	0.233	0.006	0.303	0.349	0.026	0.193
Compound_212	CC(=O)Nc1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N)I	0.038	0.432	0.001	0.203	0.06	0.223	0.006	0.008	0.32	0.008	0.118
Compound_213	OC(=O)CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)N)I	0.048	0.431	0.009	0.335	0.137	0.159	0.008	0.01	0.302	0.008	0.163
Compound_214	CC(=O)Nc1c(I)c(C(=O)N)c(c(c1I)C(=O)N)I	0.17	0.445	0.045	0.452	0.082	0.225	0.466	0.014	0.343	0.25	0.297
Compound_215	OCC(=O)N(c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)NCC(C(=O)O)O)I)C	0.07	0.495	0.005	0.231	0.081	0.257	0.006	0.057	0.33	0.007	0.229
Compound_216	OCC(CNC(=O)c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)N(C(=O)CO)C)I)O	0.066	0.495	0.002	0.22	0.081	0.257	0.006	0.022	0.375	0.007	0.229
Compound_217	OCC(=O)N(c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)NCC(=O)O)I)C	0.086	0.495	0.014	0.246	0.12	0.233	0.006	0.067	0.353	0.007	0.229
Compound_218	OCC(CNC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)N(C(=O)CO)C)I)O	0.066	0.495	0.019	0.242	0.115	0.234	0.008	0.024	0.375	0.007	0.229
Compound_219	OCC(=O)N(c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)C(=O)NCC(=O)O)I)C	0.091	0.489	0.042	0.29	0.099	0.221	0.007	0.071	0.311	0.014	0.301
Compound_220	OC(=O)C(CNC(=O)c1c(I)c(N(C(=O)C(=O)O)C)c(c(c1I)C(=O)N)I)O	0.076	0.427	0.001	0.203	0.09	0.219	0.006	0.011	0.321	0.007	0.17
Compound_221	OCC(=O)N(c1c(I)c(C(=O)NCC(C(=O)O)O)c(c(c1I)C(=O)N)I)C	0.061	0.503	0.001	0.185	0.052	0.217	0.006	0.017	0.33	0.007	0.228
Compound_222	OC(=O)CNC(=O)c1c(I)c(N(C(=O)C(=O)O)C)c(c(c1I)C(=O)N)I	0.127	0.416	0.014	0.249	0.098	0.175	0.012	0.017	0.305	0.011	0.22
Compound_223	OCC(=O)N(c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)C(=O)N)I)C	0.079	0.487	0.007	0.227	0.083	0.197	0.007	0.02	0.311	0.009	0.296
Compound_224	OC(=O)C(=O)N(c1c(I)c(C(=O)N)c(c(c1I)C(=O)N)I)C	0.141	0.447	0.014	0.274	0.132	0.207	0.204	0.017	0.263	0.106	0.146
Compound_225	OCC(=O)N(c1c(I)c(C(=O)N)c(c(c1I)C(=O)N)I)C	0.095	0.491	0.02	0.36	0.051	0.266	0.125	0.018	0.293	0.003	0.413
Compound_226	OCC(NC(=O)c1c(I)c(C(=O)NC(C(=O)O)CO)c(c(c1I)NC(=O)C(O)C)I)CO	0.058	0.661	0.001	0.523	0.141	0.251	0.005	0.027	0.341	0.108	0.103
Compound_227	OCC(C(=O)O)NC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)C(O)C)I	0.06	0.607	0.005	0.424	0.141	0.251	0.005	0.021	0.362	0.044	0.124
Compound_228	OCC(C(=O)O)NC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)C(=O)C)I	0.055	0.607	0.049	0.384	0.171	0.248	0.015	0.035	0.351	0.044	0.124
Compound_229	OCC(NC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)C(O)C)I)CO	0.06	0.607	0.004	0.551	0.111	0.233	0.005	0.023	0.321	0.044	0.124
Compound_230	OC(=O)CNC(=O)c1c(I)c(C(=O)NCC(=O)O)c(c(c1I)NC(=O)C(O)C)I	0.066	0.469	0.005	0.414	0.092	0.217	0.004	0.027	0.313	0.066	0.18
Compound_231	OCC(C(=O)O)NC(=O)c1c(I)c(NC(=O)C(O)C)c(c(c1I)C(=O)N)I	0.054	0.61	0.0	0.334	0.09	0.214	0.004	0.013	0.341	0.007	0.098
Compound_232	OC(=O)CNC(=O)c1c(I)c(NC(=O)C(O)C)c(c(c1I)C(=O)N)I	0.06	0.417	0.001	0.351	0.077	0.194	0.004	0.014	0.313	0.016	0.16
Compound_233	CC(=O)OC1C(=O)C2(C)C(O)C(O)C3C(C2C(C2(C(C1=C(C)C(OC(=O)C(C(c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.946	0.737	0.006	0.467	0.721	0.814	0.335	0.744	0.393	0.285	0.716
Compound_234	Fc1ccc(c(c1)F)[C@]([C@H](c1ncnc(c1F)O)C)(Cn1cncn1)O	0.505	0.667	0.665	0.827	0.63	0.611	0.711	0.571	0.428	0.007	0.389
Compound_235	Fc1ccc(c(c1)F)C(Cn1cncn1)O	0.419	0.625	0.784	0.838	0.033	0.448	0.864	0.113	0.47	0.005	0.383
Compound_236	O=C1[NH2+]C[C@@H]2C[C@H]1c1cc3nccnc3cc21	0.052	0.67	0.216	0.284	0.043	0.617	0.08	0.052	0.321	0.06	0.788
Compound_237	O=C[NH+]1C[C@@H]2C[C@H](C1=O)c1c2cc2c(c1)nccn2	0.054	0.599	0.148	0.382	0.072	0.621	0.09	0.045	0.398	0.015	0.805
Compound_238	CC(=O)[NH+]1C[C@@H]2C[C@H](C1=O)c1c2cc2c(c1)nccn2	0.065	0.637	0.481	0.411	0.057	0.554	0.062	0.035	0.405	0.021	0.726
Compound_239	O=NN(c1c(Cl)cccc1Cl)c1ccccc1CC(=O)O	0.119	0.46	0.136	0.362	0.813	0.803	0.999	0.038	0.335	0.862	0.559
Compound_240	OC(=O)Cc1cc(ccc1Nc1c(Cl)cccc1Cl)N(=O)=O	0.285	0.482	0.258	0.455	0.511	0.685	0.994	0.724	0.353	0.557	0.73
Compound_241	OC(=O)CNC(=O)c1c(I)c(N(C(=O)C)CC(C(=O)O)O)c(c(c1I)C(=O)N)I	0.079	0.409	0.011	0.265	0.106	0.218	0.006	0.048	0.347	0.012	0.18
Compound_242	OC(C(=O)O)CNC(=O)c1c(I)c(N(C(=O)C)CC(C(=O)O)O)c(c(c1I)C(=O)N)I	0.068	0.429	0.001	0.22	0.081	0.257	0.006	0.041	0.323	0.013	0.19
Compound_243	OCC(C(=O)O)NC(=O)c1c(I)c(C(=O)NC(C(=O)O)CO)c(c(c1I)NC(=O)C(O)C)I	0.06	0.661	0.001	0.396	0.141	0.251	0.005	0.019	0.341	0.108	0.103
Compound_244	O=C1NS(=O)(=O)OCC1=C	0.415	0.474	0.326	0.302	0.076	0.06	0.791	0.643	0.263	0.295	0.466
Compound_245	CC1OS(=O)(=O)NC(=O)C1O	0.16	0.367	0.028	0.308	0.012	0.055	0.2	0.015	0.221	0.076	0.39
Compound_246	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(CC1)C(=O)OC1OC(C(=O)O)C(C(C1O)O)O)(C)C	0.752	0.642	0.118	0.523	0.762	0.72	0.904	0.641	0.621	0.899	0.91
Compound_247	Oc1ccc2c(c1)nn[nH]2	0.405	0.634	0.961	0.559	0.7	0.574	0.92	0.074	0.92	0.368	0.885
Compound_248	O=C1C=Cc2c(C1=NNc1cc(Cl)c(cc1S(=O)(=O)O)C)cccc2	0.641	0.483	0.902	0.462	0.732	0.691	0.923	0.673	0.46	0.881	0.199
Compound_249	Oc1cc(c2c(c1N=Nc1c(O)ccc3c1cccc3)ccc(c2)[N+](=O)O)S(=O)(=O)O	0.83	0.433	0.833	0.563	0.826	0.673	0.884	0.951	0.451	0.555	0.429
Compound_250	CC(CN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(nc(n2)N(CC(O)C)CC(O)C)Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)CC(O)C)O	0.76	0.554	0.739	0.338	0.835	0.645	0.952	0.204	0.433	0.705	0.649
Compound_251	Clc1nc(nc(n1)Nc1ccc(cc1S(=O)(=O)O)C)Nc1cc(cc2c1C(=O)C(=NNc1cc(C)c(cc1S(=O)(=O)O)C)C(=C2)S(=O)(=O)O)S(=O)(=O)O	0.658	0.544	0.999	0.519	0.74	0.662	0.72	0.415	0.419	0.756	0.398
Compound_252	COC(=O)C1=C(O)COC1=O	0.745	0.403	0.128	0.59	0.226	0.152	0.705	0.799	0.876	0.665	0.657
Compound_253	Clc1c[nH]c(=O)cc1O	0.165	0.39	0.098	0.494	0.521	0.303	0.793	0.047	0.425	0.122	0.61
Compound_254	OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2	0.577	0.423	0.984	0.473	0.814	0.689	0.978	0.946	0.434	0.314	0.227
Compound_255	NCCN(c1ccc(cc1)[N+](=O)O)C(=O)N	0.48	0.23	0.001	0.183	0.106	0.765	0.004	0.03	0.295	0.023	0.154
Compound_256	CC(=O)C(C(=O)Nc1ccccc1Cl)N=Nc1ccc(cc1[N+](=O)O)S(=O)(=O)O	0.6	0.436	0.919	0.588	0.675	0.641	0.712	0.677	0.404	0.896	0.394
Compound_257	Clc1ccc(c(c1)[N+](=O)O)NN=C1C(=Nn2c1nc1ccccc1c2=O)C	0.641	0.609	0.779	0.462	0.763	0.566	0.849	0.842	0.511	0.385	0.724
Compound_258	CCc1c(Cl)cc(c(c1Cl)O)[N+](=O)O	0.865	0.226	0.643	0.559	0.794	0.552	0.998	0.712	0.617	0.986	0.923
Compound_259	CCOC(=O)CN(C(=O)Oc1n2nc([nH]c2c(c1C#N)C(=O)OC1C(CC(CC1C(C)(C)C)C)C(C)(C)C)c1ccc(cc1)C(C)(C)C)CC(=O)OCC	0.709	0.786	0.734	0.618	0.613	0.665	0.968	0.946	0.382	0.969	0.797
Compound_260	CCCCCCCCCCNCCNC1(C)CC(OC2C(OC(C(C2O)O)CO)Oc2c3cc4cc2Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C4NC(=O)C(CC(=O)N)NC(=O)C(C(c4ccc(O3)c(Cl)c4)O)NC(=O)C(CC(C)C)NC)c3ccc(c(c3)c3c(C(NC2=O)C(=O)O)cc(c(c3O)CNCP(=O)(O)O)O)O)OC(C1O)C	0.753	0.829	0.48	0.204	0.765	0.665	0.047	0.18	0.402	0.701	0.38
Compound_261	Oc1ccc(cc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1	0.908	0.843	0.99	0.739	0.981	0.851	0.624	0.991	0.706	0.99	0.969
Compound_262	OC1CC(=C(C(C1)(C)C)C=CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C)C	0.837	0.611	0.382	0.766	0.98	0.927	0.164	0.96	0.747	0.966	0.801
Compound_263	Nc1cc2N(CC#C)C(=O)COc2cc1F	0.653	0.485	0.883	0.666	0.089	0.516	0.038	0.919	0.428	0.154	0.533
Compound_264	OC(C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1)O	0.405	0.563	0.225	0.284	0.151	0.367	0.156	0.051	0.535	0.069	0.229
Compound_265	Clc1ccc2c(c1)[Cl](O)c1c(O2)ccc(c1Cl)Cl	0.834	0.606	0.225	0.284	0.569	0.846	0.81	0.051	0.859	0.988	0.72
Compound_266	c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.665	0.471	0.784	0.547	0.973	0.571	0.999	0.836	0.979	0.998	0.828
Compound_267	CNCCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2c1cccc2)c1ccccc1	0.616	0.643	0.028	0.326	0.694	0.316	0.292	0.015	0.256	0.007	0.211
Compound_268	CN(CCC=C1c2ccccc2CC(c2c1cccc2)O)C	0.041	0.546	0.009	0.234	0.2	0.171	0.002	0.048	0.029	0.013	0.086
Compound_269	CCCC1CC(N(=O)(C1)C)C(=O)NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C	0.819	0.35	0.007	0.488	0.524	0.298	0.007	0.541	0.364	0.302	0.5
Compound_270	CCCC1CC(N(=O)(C1)C)C(=O)NC(C1OC(S(=O)C)C(C(C1O)O)O)C(Cl)C	0.789	0.311	0.008	0.46	0.399	0.29	0.007	0.649	0.372	0.634	0.5
Compound_271	CCN1C(=O)C(=NNc2cc3CCC4(Nc5nc(N(c3cc2S(=O)(=O)O)S(=O)(=O)O)nc(n5)F)Nc2nc(F)nc(n2)N(c2c4cc(NN=C3C(=O)N(CC)C(=O)C(=C3C)C(=O)N)c(c2)S(=O)(=O)O)S(=O)(=O)O)C(=C(C1=O)C(=O)N)C	0.774	0.508	0.5	0.33	0.714	0.652	0.908	0.164	0.41	0.194	0.553
Compound_272	OCCCOC(COC(C)(C)C)C	0.734	0.124	0.02	0.548	0.106	0.096	0.617	0.303	0.277	0.471	0.427
Compound_273	Cc1ccc2c(c1)c1c3ccccc3cc3c1c(O2)ccc3C	0.868	0.712	0.974	0.666	0.957	0.97	0.381	0.978	0.879	0.982	0.843
Compound_274	O=C(c1ccccc1)OCCOC(=O)c1ccccc1	0.492	0.552	0.886	0.625	0.295	0.741	0.997	0.005	0.863	0.754	0.903
Compound_275	C=CCC1CCCCC1=O	0.969	0.264	0.319	0.636	0.233	0.034	0.978	0.829	0.133	1.0	0.635
Compound_276	OCCCN1CCCCC1C	0.25	0.216	0.056	0.092	0.012	0.217	0.0	0.086	0.116	0.015	0.054
Compound_277	Cc1nccnc1Cl	0.434	0.33	0.724	0.479	0.289	0.082	0.047	0.759	0.941	0.752	0.24
Compound_278	CC(C(=O)OC(=O)C(O)C)O	0.556	0.096	0.045	0.529	0.049	0.066	0.535	0.468	0.212	0.015	0.619
Compound_279	CC(C#N)CN	0.174	0.131	0.022	0.404	0.058	0.007	0.001	0.033	0.558	0.412	0.5
Compound_280	CCCCCCCCCCC([N+](C)(C)C)C(=O)[O-]	0.727	0.286	0.033	0.368	0.047	0.009	0.001	0.711	0.041	0.068	0.282
Compound_281	CCOC(=O)C1C(C1(C)C)C=C(C)C	0.693	0.248	0.774	0.748	0.419	0.017	0.887	0.994	0.364	0.995	0.974
Compound_282	CCOc1ccc(c(c1)OCC)N	0.587	0.341	0.993	0.68	0.5	0.158	0.652	0.943	0.718	0.333	0.586
Compound_283	FC(C(F)(F)F)(C(F)(F)F)Cl	0.945	0.068	0.726	0.635	0.5	0.043	0.993	0.394	0.755	0.999	0.931
Compound_284	O=C(C1(C)CCC(C1(C)C)C(=O)O)OC(=O)C1(C)CCC(C1(C)C)C(=O)O	0.275	0.294	0.045	0.194	0.455	0.142	0.19	0.555	0.336	0.021	0.508
Compound_285	COC(C(Cl)Cl)(F)F	0.945	0.103	0.64	0.623	0.109	0.088	0.98	0.993	0.632	0.987	0.966
Compound_286	CC1CN1P(=S)(N1CC1C)N1CC1C	0.272	0.382	0.214	0.467	0.858	0.698	0.032	0.306	0.642	0.993	0.802
Compound_287	CCC(=O)OC1(CCCN(CC1C)C)c1ccccc1	0.093	0.456	0.023	0.126	0.18	0.101	0.007	0.033	0.203	0.035	0.311
Compound_288	OCC(N(=O)=O)(CO)C	0.471	0.118	0.125	0.453	0.021	0.107	0.038	0.951	0.421	0.009	0.487
Compound_289	CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2)(C)CCC(C3)O)C	0.839	0.835	0.003	0.347	0.95	0.779	0.13	0.608	0.511	0.952	0.528
Compound_290	CCCC[Sn]1(CCCC)SCCC(=O)O1	0.642	0.468	0.162	0.526	0.874	0.825	0.993	0.95	0.412	0.975	0.698
Compound_291	CCOC(OCC)(OCC)OCC	0.738	0.047	0.741	0.524	0.072	0.05	0.904	0.152	0.577	0.996	0.419
Compound_292	CCC(CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC)CC	0.81	0.051	0.127	0.495	0.09	0.221	0.999	0.04	0.599	0.996	0.706
Compound_293	COP(=S)(SCc1nc(N)nc(n1)N)OC	0.569	0.398	0.789	0.543	0.101	0.113	0.004	0.335	0.829	0.003	0.554
Compound_294	CCCCCCOP(=S)(OCCCCCC)S	0.863	0.09	0.04	0.421	0.131	0.053	0.999	0.028	0.889	0.999	0.696
Compound_295	OCC=C(C=CC=C(C=CC1=C(C)C=CCC1(C)C)C)C	0.812	0.271	0.41	0.657	0.533	0.715	0.666	0.775	0.847	0.56	0.728
Compound_296	CCC(C(=O)O)Br	0.349	0.037	0.055	0.458	0.661	0.073	0.992	0.987	0.121	0.569	0.634
Compound_297	FC(Br)(F)F	0.931	0.064	0.453	0.591	0.732	0.069	0.897	0.979	0.839	1.0	0.937
Compound_298	C[Si](Cl)(Cl)C	0.89	0.263	0.721	0.63	0.321	0.212	0.966	0.905	0.941	0.989	0.658
Compound_299	O=CC(F)(F)F	0.875	0.076	0.407	0.642	0.122	0.585	0.876	0.992	0.627	0.999	0.974
Compound_300	O=C1C(=O)c2c3c1cccc3ccc2	0.788	0.75	0.948	0.586	0.084	0.776	0.668	0.869	0.43	0.64	0.979
Compound_301	CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)[N+](C)(C)C)C	0.963	0.667	0.859	0.766	0.872	0.995	0.994	0.929	0.763	0.844	0.702
Compound_302	CCC(C(C(=O)OCC)C(=O)OCC)C	0.772	0.019	0.356	0.612	0.098	0.027	0.935	0.398	0.349	0.69	0.838
Compound_303	C=CC1CN2CCC1CC2C(=O)c1ccnc2c1cc(OC)cc2	0.137	0.794	0.747	0.42	0.427	0.633	0.38	0.248	0.418	0.145	0.195
Compound_304	COc1ccc(cc1O)CC1N(C)CCc2c1cc(OC)c(c2)OC	0.148	0.7	0.149	0.24	0.157	0.322	0.003	0.044	0.264	0.15	0.194
Compound_305	Cc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)C	0.873	0.889	0.966	0.707	0.951	0.875	0.943	0.993	0.598	0.99	0.908
Compound_306	OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1cnc2c1ncnc2O	0.797	0.625	0.098	0.6	0.463	0.649	0.01	0.01	0.469	0.541	0.5
Compound_307	CCOC(=O)C(C(C(=O)OCC)O)O	0.653	0.121	0.086	0.603	0.122	0.164	0.136	0.084	0.451	0.25	0.555
Compound_308	O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1	0.197	0.601	0.144	0.574	0.5	0.652	0.087	0.214	0.362	0.753	0.289
Compound_309	CCC(=O)OC1(CC(C)N(CC1C)C)c1ccccc1	0.064	0.524	0.028	0.064	0.031	0.045	0.0	0.047	0.159	0.179	0.288
Compound_310	NNC(c1ccccc1)C	0.339	0.208	0.623	0.423	0.047	0.916	0.027	0.607	0.594	0.572	0.139
Compound_311	O=Cc1ccc2c(c1)cccc2	0.956	0.67	0.834	0.609	0.084	0.667	0.997	0.919	0.906	0.997	0.988
Compound_312	N#CC1CC2CC1C=C2	0.967	0.414	0.068	0.529	0.81	0.135	0.884	0.869	0.483	0.991	0.892
Compound_313	O=C(NCSc1nc2c(s1)cccc2)NCSc1nc2c(s1)cccc2	0.658	0.46	0.966	0.483	0.673	0.72	0.362	0.789	0.857	0.13	0.428
Compound_314	CC(C1CCCCC1O)C	0.919	0.187	0.056	0.476	0.065	0.026	0.867	0.268	0.399	0.808	0.121
Compound_315	Cl[Si](C1CCCCC1)(Cl)Cl	0.963	0.328	0.299	0.638	0.139	0.236	0.993	0.883	0.914	1.0	0.584
Compound_316	Clc1cccc(c1)C(F)(F)F	0.957	0.174	0.866	0.716	0.323	0.073	0.999	0.966	0.457	0.997	0.218
Compound_317	OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.968	1.0	0.265	0.986	0.715	0.914	0.008	0.181	0.066	0.018	0.06
Compound_318	OC1C(O)C(OC1n1cnc2c1ncnc2S)COP(=O)(O)O	0.654	0.687	0.213	0.537	0.313	0.799	0.028	0.01	0.523	0.454	0.552
Compound_319	CCC(c1ccc(c(c1)Sc1cc(ccc1O)C(CC)(C)C)O)(C)C	0.458	0.527	0.379	0.667	0.757	0.764	0.857	0.101	0.761	0.998	0.909
Compound_320	CCCCCCCCCCCCCCCCC([N+](C)(C)C)C(=O)[O-]	0.727	0.286	0.033	0.368	0.061	0.044	0.499	0.711	0.041	0.068	0.282
Compound_321	Nc1cc(N)c(cc1N=C1C=CC(=[N+](C)C)C=C1)C	0.137	0.586	0.957	0.742	0.443	0.375	0.177	0.652	0.94	0.953	0.799
Compound_322	O=c1[nH]c(=O)[nH]cc1C(F)(F)F	0.159	0.435	0.07	0.444	0.165	0.032	0.654	0.857	0.529	0.099	0.96
Compound_323	ClCC[NH+](Cc1ccccc1)Cc1ccccc1	0.22	0.307	0.5	0.543	0.362	0.604	0.801	0.829	0.422	0.665	0.611
Compound_324	COc1cc(NC(=O)c2ccccc2)c(cc1[N+]#N)C	0.74	0.701	0.814	0.719	0.243	0.461	0.935	0.069	0.769	0.805	0.707
Compound_325	OC(=O)C(Cl)(F)F	0.795	0.015	0.047	0.438	0.331	0.015	0.841	0.998	0.782	0.521	0.962
Compound_326	CC(C(Br)(Br)Br)(O)C	0.603	0.063	0.122	0.619	0.11	0.035	0.898	0.115	0.498	0.841	0.937
Compound_327	CCCC(C1(CC)C(=O)NC(=O)NC1=O)CC	0.285	0.393	0.102	0.259	0.06	0.079	0.001	0.053	0.318	0.801	0.182
Compound_328	OC(=O)C(C(C(=O)O)(O)O)(O)O	0.435	0.107	0.026	0.156	0.21	0.064	0.063	0.708	0.524	0.014	0.759
Compound_329	O=CC(C(Cl)C)(Cl)Cl	0.919	0.086	0.774	0.638	0.393	0.852	1.0	0.987	0.464	0.999	0.975
Compound_330	OC(C(C(Cl)C)(Cl)Cl)O	0.854	0.087	0.421	0.584	0.057	0.207	0.99	0.312	0.34	0.232	0.925
Compound_331	CCN1c2ccccc2[Si](c2c1cccc2)(c1ccccc1)c1ccccc1	0.396	0.679	0.819	0.546	0.946	0.653	0.609	0.122	0.85	0.318	0.435
Compound_332	C=CC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0.893	0.567	0.649	0.681	0.996	0.995	1.0	0.946	0.396	0.993	0.679
Compound_333	CCC(=O)C(c1ccccc1)(c1ccccc1)C(CN1CCCCC1)C	0.192	0.377	0.103	0.077	0.057	0.296	0.002	0.074	0.124	0.099	0.297
Compound_334	C=CCC1(C(=O)NC(=O)NC1=O)C1CCC=C1	0.438	0.361	0.23	0.382	0.3	0.123	0.002	0.95	0.295	0.043	0.376
Compound_335	O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0.952	0.367	0.12	0.527	0.996	0.997	0.996	0.282	0.915	0.99	0.708
Compound_336	OC(c1ccccc1)(C1CCCC1)CCN1CCCCC1	0.047	0.366	0.128	0.044	0.039	0.189	0.001	0.004	0.156	0.054	0.031
Compound_337	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)CC	0.936	0.011	0.229	0.63	0.166	0.12	0.992	0.643	0.206	0.965	0.924
Compound_338	CCCC[Sn]1(CCCC)SCC(=O)O1	0.79	0.53	0.147	0.514	0.9	0.888	0.998	0.986	0.644	0.988	0.728
Compound_339	CCCCCCC(CC=CCCCCCCCC(=O)OCC(CO)(CO)CO)O	0.975	0.208	0.088	0.713	0.382	0.212	0.928	0.84	0.086	0.952	0.302
Compound_340	ON=Cc1ccccc1O	0.55	0.241	0.865	0.651	0.079	0.249	0.421	0.752	0.688	0.828	0.883
Compound_341	CC(CN1CCN(C(C1)C)CC(O)C)O	0.013	0.32	0.086	0.11	0.024	0.014	0.001	0.039	0.211	0.072	0.09
Compound_342	OC1C(O)C(OC1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1ncnc2N)O)O	0.709	0.676	0.112	0.443	0.359	0.635	0.013	0.704	0.432	0.103	0.545
Compound_343	OOC1(C)CCC(CC1)C(C)C	0.966	0.268	0.037	0.476	0.244	0.094	0.611	0.264	0.338	0.773	0.576
Compound_344	CCO[Si](OCC)(C)C	0.9	0.036	0.639	0.503	0.037	0.101	0.959	0.182	0.461	0.989	0.888
Compound_345	CCC(CCC(CC)(O)C)(O)C	0.889	0.092	0.055	0.501	0.101	0.05	0.863	0.215	0.262	0.773	0.681
Compound_346	BrCC(Br)C	0.88	0.095	0.523	0.649	0.203	0.052	0.995	0.99	0.686	0.999	0.871
Compound_347	CCC(C(=O)OCCOCCOCCOC(=O)C(CC)CC)CC	0.856	0.003	0.125	0.638	0.157	0.093	0.992	0.295	0.668	0.99	0.92
Compound_348	C=CC(=O)OCC1CC2CC1C=C2	0.964	0.29	0.036	0.658	0.872	0.356	0.968	0.994	0.565	0.999	0.857
Compound_349	ClC1OCCOC1Cl	0.867	0.2	0.421	0.587	0.098	0.107	0.984	0.967	0.798	0.84	0.575
Compound_350	O=C1CC(C(O1)(C)C)C(=O)O	0.311	0.351	0.025	0.226	0.089	0.023	0.529	0.851	0.548	0.012	0.63
Compound_351	ClCCOS(=O)(=O)c1ccc(cc1)C	0.636	0.407	0.871	0.681	0.68	0.187	0.989	0.923	0.375	0.898	0.183
Compound_352	OC(=O)CCC(=O)OCC(=O)C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(=O)C2	0.67	0.85	0.061	0.407	0.489	0.853	0.091	0.627	0.386	0.268	0.394
Compound_353	CC[N+](C)(C)C	0.282	0.384	0.068	0.516	0.012	0.016	0.009	0.171	0.133	0.296	0.106
Compound_354	CCN(c1cccc(c1)C(=O)O)CC	0.136	0.63	0.335	0.353	0.083	0.083	0.048	0.625	0.339	0.017	0.307
Compound_355	OCC(CN(c1cccc(c1)C)CC)O	0.18	0.394	0.356	0.444	0.081	0.044	0.012	0.017	0.286	0.018	0.169
Compound_356	CN(c1ccc2c(c1)[o+]c1c(c2)ccc(c1)N(C)C)C	0.505	0.787	0.982	0.613	0.562	0.638	0.949	0.991	0.916	0.972	0.953
Compound_357	O=C1c2cccc(c2C(=O)c2c1c(ccc2)Nc1ccc(cc1)C)Nc1ccc(cc1)C	0.623	0.749	0.957	0.69	0.971	0.857	0.998	0.974	0.815	0.649	0.997
Compound_358	FC(Cl)(F)F	0.933	0.068	0.453	0.591	0.814	0.046	0.896	0.979	0.815	0.999	0.931
Compound_359	ClC(C(Cl)(F)F)(Cl)Cl	0.944	0.068	0.433	0.615	0.689	0.469	0.883	0.883	0.126	0.999	0.931
Compound_360	O=C1CC2C(C1(CC2)CS(=O)(=O)O)(C)C	0.735	0.708	0.029	0.257	0.328	0.37	0.009	0.585	0.353	0.734	0.272
Compound_361	Nc1cc(Cl)c(cc1S(=O)(=O)O)C	0.435	0.325	0.932	0.293	0.661	0.647	0.977	0.177	0.423	0.26	0.186
Compound_362	OC(=O)C(c1ccccc1)Cc1ccc(cc1)O	0.117	0.719	0.019	0.294	0.872	0.877	0.999	0.021	0.104	0.09	0.075
Compound_363	O=C1NC(=O)NC1c1ccccc1	0.075	0.182	0.723	0.251	0.029	0.13	0.043	0.008	0.511	0.044	0.511
Compound_364	BrCC(Br)(F)F	0.919	0.063	0.433	0.635	0.237	0.09	0.897	0.891	0.796	1.0	0.948
Compound_365	ClCC(F)(F)F	0.937	0.062	0.433	0.635	0.323	0.049	0.935	0.891	0.919	0.999	0.955
Compound_366	COc1c2c(CCN(C2O)C)cc2c1OCO2	0.317	0.681	0.233	0.172	0.032	0.273	0.002	0.025	0.401	0.222	0.277
Compound_367	BrCc1ccccc1C	0.835	0.172	0.828	0.704	0.219	0.181	0.981	0.962	0.703	0.993	0.703
Compound_368	O=CC1CC=CCC1C	0.902	0.22	0.301	0.617	0.147	0.144	0.974	0.796	0.773	0.999	0.408
Compound_369	Brc1cccc2c1cccc2	0.996	0.567	0.976	0.61	0.521	0.814	0.995	0.906	0.971	1.0	0.918
Compound_370	CCC1CC2CN3C1C(C2)c1[nH]c2c(c1CC3)cc(cc2)OC	0.285	0.688	0.235	0.242	0.689	0.705	0.116	0.047	0.652	0.908	0.702
Compound_371	O=C1c2cc(Cl)c(cc2C(=O)c2c1cccc2)N	0.689	0.603	0.971	0.694	0.682	0.796	0.998	0.954	0.623	0.947	0.996
Compound_372	OCC1OC(C(C1OP(=O)([O-])[O-])O)n1ccc(nc1=O)N	0.679	0.292	0.076	0.468	0.342	0.125	0.042	0.214	0.123	0.011	0.683
Compound_373	C[Si]1(O[Si](C)(O[Si](O[Si](O1)(C)c1ccccc1)(C)c1ccccc1)c1ccccc1)c1ccccc1	0.633	0.52	0.755	0.553	0.939	0.499	0.999	0.345	0.916	0.974	0.475
Compound_374	CCOC(=O)C(CC)(O)C	0.415	0.034	0.22	0.616	0.047	0.03	0.863	0.116	0.15	0.244	0.409
Compound_375	c1ccc(cc1)[Sn](c1ccccc1)(c1ccccc1)S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	0.951	0.52	0.904	0.556	0.997	0.987	0.999	0.534	0.968	1.0	0.683
Compound_376	CC[N+](Cc1ccccc1)(CCOc1ccc(cc1)C(CC(C)(C)C)(C)C)CC	0.097	0.508	0.732	0.709	0.357	0.983	0.016	0.809	0.333	0.011	0.107
Compound_377	CCO[Si](OCC)(OCC)C=C	0.87	0.078	0.853	0.621	0.198	0.104	0.984	0.978	0.44	0.999	0.774
Compound_378	CCCCCCCCO[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC	0.933	0.043	0.24	0.605	0.196	0.322	0.999	0.906	0.877	0.997	0.725
Compound_379	CCCCC(=O)OCC(COC(=O)CCCC)(COC(=O)CCCC)CC	0.78	0.011	0.229	0.63	0.107	0.08	0.983	0.643	0.341	0.969	0.919
Compound_380	ClC(c1ccccc1)c1ccccc1	0.88	0.503	0.763	0.636	0.646	0.814	0.992	0.964	0.808	0.999	0.921
Compound_381	OC(=O)C(=Cc1ccccc1)c1ccccc1	0.285	0.601	0.351	0.281	0.413	0.635	0.999	0.074	0.602	0.823	0.919
Compound_382	OCC1OC(C(C1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O	0.696	0.329	0.005	0.254	0.437	0.211	0.167	0.003	0.169	0.045	0.488
Compound_383	FC(=C(Cl)Cl)F	0.943	0.398	0.433	0.535	0.488	0.121	0.939	0.991	0.633	0.999	0.884
Compound_384	Clc1ccc2c(c1)c(=O)c1c(s2)cccc1	0.785	0.773	0.973	0.541	0.655	0.678	0.996	0.884	0.791	0.999	0.943
Compound_385	CC(=O)C=CC1C(=C)CCC(C1(C)C)C	0.994	0.212	0.553	0.708	0.511	0.091	0.236	0.985	0.932	0.998	0.783
Compound_386	OOC(c1cccc(c1)C(C)C)(C)C	0.453	0.149	0.76	0.5	0.091	0.141	0.391	0.101	0.455	0.717	0.63
Compound_387	Oc1ccc2c(c1)c1ccccc1o2	0.616	0.762	0.959	0.651	0.685	0.794	0.993	0.661	0.511	0.954	0.861
Compound_388	CC(=O)OCCOC(=O)c1ccccc1O	0.505	0.293	0.481	0.724	0.317	0.073	0.112	0.096	0.412	0.506	0.537
Compound_389	COc1ccc(cc1)C(S(=O)(=O)O)O	0.49	0.281	0.738	0.423	0.237	0.476	0.649	0.058	0.357	0.392	0.169
Compound_390	ClC(c1c(Cl)cccc1Cl)Cl	0.959	0.088	0.84	0.673	0.698	0.71	0.995	0.98	0.407	0.999	0.279
Compound_391	ClS(=O)(=O)c1ccc2c(c1)cccc2	0.967	0.687	0.958	0.729	0.375	0.47	0.936	0.974	0.868	0.995	0.546
Compound_392	CCOc1ccc(cc1OC)CC(=O)NC(Cc1ccc(c(c1)OC)OC)C	0.033	0.706	0.212	0.36	0.031	0.559	0.376	0.22	0.347	0.054	0.339
Compound_393	O=C(c1ccccc1)Oc1ccc2c(c1)cccc2	0.879	0.736	0.833	0.747	0.957	0.879	0.998	0.514	0.716	0.969	0.839
Compound_394	OOC(=O)c1ccccc1	0.865	0.208	0.814	0.603	0.018	0.104	0.985	0.053	0.804	0.744	0.277
Compound_395	Clc1ncnc2c1nc[nH]2	0.365	0.591	0.873	0.435	0.338	0.728	0.007	0.635	0.693	0.554	0.145
Compound_396	OCC(=O)C1(O)CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O	0.851	0.915	0.007	0.604	0.637	0.873	0.004	0.141	0.021	0.184	0.136
Compound_397	CC(=O)N1CCCC1C(=O)O	0.027	0.327	0.071	0.141	0.026	0.012	0.057	0.098	0.139	0.008	0.036
Compound_398	FC(Br)(Br)F	0.924	0.064	0.453	0.591	0.732	0.128	0.897	0.979	0.937	1.0	0.937
Compound_399	C[Si](Cl)(C)C	0.903	0.261	0.428	0.624	0.307	0.201	0.963	0.952	0.941	0.992	0.562
Compound_400	C[Si](Cl)(Cl)Cl	0.887	0.201	0.428	0.635	0.575	0.255	0.966	0.935	0.941	0.997	0.688
Compound_401	CC(c1ccccc1)OC(c1ccccc1)C	0.347	0.624	0.761	0.558	0.261	0.695	0.931	0.391	0.503	0.984	0.881
Compound_402	O=Cc1ccc(cc1)N(CCC#N)C	0.721	0.483	0.116	0.498	0.218	0.649	0.077	0.86	0.71	0.025	0.733
Compound_403	O=N(=O)c1ccc(c(c1)N(=O)=O)F	0.996	0.425	0.931	0.66	0.14	0.222	0.997	0.986	0.748	0.999	0.888
Compound_404	OCC(=O)C1CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)CCC12C	0.972	1.0	0.02	0.741	0.059	0.169	0.011	0.054	0.171	0.094	0.086
Compound_405	CN1CC(C=C2C1Cc1c[nH]c3c1c2ccc3)C(=O)O	0.559	0.615	0.196	0.123	0.448	0.658	0.965	0.254	0.061	0.032	0.139
Compound_406	CCC(OP(=S)(OC(CC)C)S)C	0.762	0.163	0.029	0.315	0.15	0.034	0.997	0.009	0.743	0.996	0.69
Compound_407	O=S1(=O)CCOCC1	0.568	0.406	0.14	0.512	0.065	0.085	0.785	0.891	0.425	0.526	0.231
Compound_408	BrCCC(Br)C	0.887	0.098	0.094	0.632	0.193	0.045	0.995	0.978	0.669	0.997	0.889
Compound_409	CCCC(Br)C	0.906	0.158	0.371	0.662	0.196	0.023	0.995	0.987	0.787	0.999	0.87
Compound_410	CC(=O)OC1CCC2C1(C)CCC1C2CCC2C1(C)C=CC(=O)C2	0.988	0.872	0.039	0.743	0.977	0.935	0.028	0.981	0.334	0.999	0.659
Compound_411	CCCCC(COC(=O)C1CCCCC1C(=O)OCC(CCCC)CC)CC	0.838	0.109	0.125	0.66	0.134	0.082	0.989	0.391	0.904	0.992	0.635
Compound_412	CC1CCC(=O)N1	0.011	0.304	0.078	0.314	0.004	0.013	0.003	0.022	0.282	0.058	0.128
Compound_413	CC(=O)Oc1cccc(c1)OC(=O)C	0.73	0.132	0.727	0.675	0.637	0.006	0.646	0.271	0.614	0.042	0.131
Compound_414	CC[N+](c1cccc(c1)O)(CC)CC	0.664	0.589	0.362	0.454	0.606	0.089	0.026	0.312	0.168	0.057	0.263
Compound_415	OCC1C2C=CC(C1CO)C2	0.911	0.306	0.113	0.485	0.622	0.12	0.875	0.23	0.17	0.658	0.747
Compound_416	CCOC(=O)COC(=O)c1ccccc1C(=O)OC	0.823	0.139	0.849	0.588	0.017	0.025	0.994	0.057	0.402	0.905	0.751
Compound_417	Nc1ccc(cc1)N=Nc1cccc(c1)S(=O)(=O)O	0.857	0.205	0.993	0.465	0.568	0.678	0.719	0.427	0.449	0.028	0.19
Compound_418	CCc1cc(CC)cc(c1)CC	0.62	0.108	0.644	0.577	0.04	0.064	0.945	0.798	0.856	1.0	0.3
Compound_419	CCCC(OC=C)OC=C	0.726	0.06	0.187	0.568	0.105	0.079	1.0	0.947	0.656	0.993	0.804
Compound_420	CC(Cn1c(=O)n(C)c2c(c1=O)n(C)cn2)O	0.092	0.441	0.009	0.192	0.109	0.102	0.002	0.004	0.072	0.002	0.091
Compound_421	CC(NCC(c1ccc(c(c1)Cl)Cl)O)C	0.008	0.242	0.235	0.183	0.052	0.135	0.001	0.096	0.272	0.005	0.067
Compound_422	Oc1ccc2c(c1N=Nc1ccccn1)cccc2	0.626	0.834	0.843	0.665	0.631	0.611	0.476	0.972	0.693	0.84	0.642
Compound_423	N1CNCNC1	0.128	0.147	0.226	0.424	0.171	0.011	0.001	0.104	0.533	0.13	0.244
Compound_424	CCCCCCCCC=CCCCCCCCC(=O)OCCOC	0.985	0.121	0.577	0.717	0.527	0.165	1.0	0.979	0.437	0.998	0.843
Compound_425	NC(=N)NCCCCCCCCCCNC(=N)N	0.157	0.095	0.158	0.345	0.042	0.928	0.001	0.561	0.601	0.016	0.055
Compound_426	ClCC(=O)c1ccc(c(c1)O)O	0.985	0.174	0.707	0.722	0.969	0.648	0.975	0.999	0.371	0.831	0.908
Compound_427	CCCCOC(=O)C(C(C(=O)OCCCC)O)O	0.771	0.114	0.022	0.691	0.149	0.161	0.15	0.31	0.569	0.332	0.489
Compound_428	OC(=O)CSC(C(=O)O)CC(=O)O	0.402	0.103	0.061	0.232	0.322	0.049	0.337	0.423	0.419	0.013	0.214
Compound_429	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.963	1.0	0.034	0.997	0.759	0.904	0.127	0.008	0.138	0.193	0.029
Compound_430	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C	0.042	0.571	0.014	0.311	0.019	0.024	0.001	0.006	0.093	0.0	0.087
Compound_431	CCN(CCn1c2cc(OC)ccc2c2c1C1CC3C(CN1CC2)CC(C(C3C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC)CC	0.672	0.802	0.195	0.418	0.872	0.881	0.967	0.24	0.572	0.276	0.902
Compound_432	O=C(c1cccnc1)OCC1CCCO1	0.313	0.35	0.532	0.585	0.047	0.042	0.088	0.008	0.095	0.416	0.444
Compound_433	O=c1nc[nH]c(=O)[nH]1	0.321	0.2	0.138	0.347	0.223	0.158	0.022	0.183	0.683	0.209	0.474
Compound_434	N#[N+]c1ccccc1	0.971	0.398	0.936	0.577	0.114	0.219	0.999	0.333	0.973	0.994	0.79
Compound_435	NCc1cccc(c1)F	0.624	0.115	0.624	0.534	0.009	0.077	0.018	0.186	0.642	0.254	0.028
Compound_436	C[N+](Cc1ccccc1)(Cc1ccccc1)C	0.419	0.441	0.109	0.513	0.039	0.817	0.598	0.232	0.477	0.077	0.087
Compound_437	NC(=N)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)C(CC(=O)N)N	0.773	0.4	0.001	0.229	0.487	0.713	0.116	0.076	0.37	0.549	0.193
Compound_438	OCC1OC(C(C1O)O)n1ncc(nc1=O)O	0.492	0.094	0.074	0.416	0.075	0.222	0.355	0.074	0.131	0.011	0.847
Compound_439	Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.848	0.478	0.984	0.625	0.751	0.898	0.958	0.998	0.461	0.359	0.087
Compound_440	C1=CC2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C=C4)C=C3)C=C1	0.334	0.551	0.749	0.628	0.642	0.661	0.892	0.838	0.913	0.94	0.839
Compound_441	N1CCC=N1	0.151	0.334	0.211	0.459	0.053	0.066	0.001	0.46	0.395	0.002	0.396
Compound_442	C[Si](c1ccccc1)(O[Si](c1ccccc1)(C)C)C	0.781	0.395	0.922	0.587	0.379	0.453	0.999	0.874	0.916	0.988	0.573
Compound_443	O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N	0.313	0.614	0.386	0.453	0.139	0.906	0.696	0.065	0.791	0.098	0.74
Compound_444	CCCC1CCCCC1=O	0.979	0.14	0.294	0.524	0.051	0.024	0.969	0.092	0.526	1.0	0.642
Compound_445	OCCNc1ccccc1Cl	0.381	0.397	0.977	0.503	0.194	0.139	0.009	0.397	0.36	0.038	0.739
Compound_446	Oc1ccc(c(c1)O)N=Nc1ccc(cc1)N(=O)=O	0.992	0.724	0.99	0.742	0.796	0.791	0.994	0.986	0.645	0.986	0.985
Compound_447	CC[N+](CCOc1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)(CC)CC	0.145	0.439	0.833	0.589	0.256	0.096	0.642	0.059	0.072	0.009	0.148
Compound_448	CCCCCCCCOC(=O)CCCCCCCC1OC1CCCCCCCC	0.867	0.272	0.099	0.722	0.363	0.144	0.999	0.699	0.281	0.999	0.863
Compound_449	O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1	0.334	0.689	0.923	0.701	0.408	0.935	0.97	0.404	0.856	0.995	0.947
Compound_450	O=N(=O)c1ccc(c(c1)C(F)(F)F)N	0.96	0.448	0.916	0.687	0.104	0.756	0.98	0.997	0.696	0.424	0.801
Compound_451	CC(CNC1CCCCC1)O	0.02	0.251	0.004	0.182	0.02	0.026	0.0	0.015	0.049	0.035	0.024
Compound_452	ON=Cc1cc[n+](cc1)CCC[n+]1ccc(cc1)C=NO	0.186	0.595	0.564	0.532	0.045	0.907	0.006	0.768	0.533	0.099	0.753
Compound_453	CC[Sn](OS(=O)(=O)O[Sn](CC)(CC)CC)(CC)CC	0.853	0.237	0.028	0.485	0.741	0.867	0.935	0.712	0.372	0.997	0.605
Compound_454	OC(=O)CN(C(=N)NP(=O)(O)O)C	0.078	0.069	0.002	0.195	0.168	0.185	0.001	0.028	0.113	0.001	0.139
Compound_455	CC12CCC(=CC1=CCC1C2CCC2(C1CCC2(C)O)C)OC1CCCC1	0.881	0.99	0.002	0.742	0.968	0.84	0.072	0.862	0.34	0.986	0.423
Compound_456	OCCNC(COc1ccccc1)C	0.021	0.449	0.025	0.151	0.079	0.036	0.003	0.007	0.069	0.019	0.062
Compound_457	ICCC1OCC(O1)CO	0.619	0.208	0.045	0.625	0.148	0.418	0.158	0.564	0.297	0.707	0.48
Compound_458	OCCc1ccc(cc1)N	0.135	0.302	0.988	0.47	0.108	0.727	0.985	0.77	0.371	0.003	0.689
Compound_459	CCN(CCSC(=S)N(c1ccccc1)c1ccccc1)CC	0.172	0.607	0.109	0.137	0.458	0.952	0.978	0.007	0.414	0.931	0.535
Compound_460	FC(c1ccccc1)(F)F	0.956	0.15	0.81	0.702	0.085	0.03	0.998	0.963	0.742	0.998	0.408
Compound_461	Cl[Si](c1ccccc1)(Cl)Cl	0.953	0.334	0.81	0.702	0.078	0.262	0.998	0.963	0.984	0.999	0.565
Compound_462	CCC(CN)C	0.096	0.063	0.04	0.366	0.007	0.005	0.001	0.006	0.635	0.979	0.121
Compound_463	CCC(c1ccccc1)(COC(=O)N)O	0.131	0.257	0.055	0.352	0.141	0.185	0.202	0.012	0.097	0.0	0.09
Compound_464	O=C(OCC1CCCO1)CCCCC(=O)OCC1CCCO1	0.783	0.216	0.099	0.722	0.321	0.097	0.972	0.809	0.269	0.991	0.939
Compound_465	CCOC(=O)C(C(=O)OCC)NC(=O)c1ccccc1	0.224	0.267	0.803	0.416	0.041	0.2	0.08	0.212	0.347	0.122	0.061
Compound_466	OC(c1nc2c([nH]1)cccc2)c1ccccc1	0.064	0.687	0.988	0.496	0.431	0.73	0.45	0.294	0.301	0.609	0.916
Compound_467	CC(CC)CC(=O)O	0.344	0.025	0.02	0.109	0.037	0.001	0.938	0.095	0.174	0.07	0.18
Compound_468	CCOC(=O)OCC	0.693	0.04	0.741	0.545	0.041	0.022	0.962	0.161	0.459	0.994	0.391
Compound_469	SC(=S)N1CCNCC1	0.027	0.125	0.005	0.195	0.024	0.203	0.0	0.008	0.792	0.338	0.128
Compound_470	CCOC(=O)C(C(=O)CCl)Cl	0.812	0.105	0.192	0.59	0.227	0.124	0.999	0.628	0.6	0.857	0.949
Compound_471	O=N(=O)c1cc(ccc1O)S(=O)(=O)C	0.874	0.274	0.614	0.594	0.429	0.619	0.772	0.297	0.42	0.559	0.645
Compound_472	CC(C(Cl)(Cl)Cl)O	0.844	0.114	0.059	0.618	0.037	0.226	0.978	0.102	0.287	0.886	0.957
Compound_473	FC(C(Cl)(F)F)(Cl)F	0.938	0.068	0.433	0.615	0.589	0.078	0.921	0.883	0.733	0.999	0.931
Compound_474	C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1	0.094	0.49	0.036	0.623	0.064	0.582	0.001	0.046	0.544	0.0	0.089
Compound_475	OC1CN(C2=CC(=O)C(=O)C=C12)C	0.284	0.637	0.106	0.208	0.158	0.263	0.022	0.874	0.097	0.064	0.064
Compound_476	C[N+]1(C)CCN(CC1)c1ccccc1	0.362	0.517	0.325	0.534	0.086	0.132	0.013	0.125	0.435	0.0	0.146
Compound_477	CC(=O)N(c1ccc(cc1)N(=O)=O)C	0.915	0.272	0.769	0.548	0.067	0.704	0.883	0.377	0.552	0.942	0.189
Compound_478	CC(C(=O)Cl)Oc1ccccc1	0.706	0.144	0.813	0.746	0.059	0.159	0.831	0.818	0.668	0.98	0.535
Compound_479	Oc1ccc2c(c1)nc1c(n2)cc(c(c1)N)C	0.516	0.821	0.935	0.585	0.931	0.716	0.632	0.844	0.549	0.808	0.99
Compound_480	CCOC(=O)C(C(=O)OCC)(C(CC)C)CC	0.829	0.003	0.218	0.557	0.156	0.059	0.915	0.389	0.351	0.969	0.91
Compound_481	Cl[Si](c1ccccc1)(c1ccccc1)c1ccccc1	0.875	0.479	0.763	0.676	0.88	0.627	1.0	0.964	0.984	1.0	0.643
Compound_482	CC[Si](OCC)(OCC)OCC	0.921	0.057	0.467	0.498	0.062	0.093	0.972	0.447	0.461	0.997	0.741
Compound_483	CCO[Si](OCC)(OCC)OCC	0.872	0.088	0.741	0.524	0.064	0.112	0.925	0.152	0.461	0.996	0.69
Compound_484	CC1CN1P(=O)(c1ccccc1)N1CC1C	0.308	0.368	0.391	0.513	0.839	0.68	0.024	0.062	0.608	0.569	0.5
Compound_485	CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl	0.991	0.357	0.309	0.705	0.305	0.306	1.0	0.986	1.003	1.0	0.761
Compound_486	CCOC(OCC)(OCC)C	0.79	0.03	0.816	0.514	0.081	0.06	0.964	0.163	0.575	0.996	0.434
Compound_487	CCC(c1ccccc1)C(=O)N	0.045	0.099	0.034	0.244	0.002	0.026	0.391	0.019	0.292	0.135	0.045
Compound_488	CC1CCCC(C1CCC([N+](CCCCCC[N+](C(CCC1C(C)CCCC1(C)C)C)(C)C)(C)C)C)(C)C	0.927	0.473	0.046	0.625	0.223	0.85	0.069	0.288	0.416	0.004	0.119
Compound_489	O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1C1=CC(=O)OC1)C)OC(=O)C	0.963	0.98	0.006	0.736	0.982	0.957	0.467	0.969	0.685	0.407	0.948
Compound_490	C=C[Si](Cl)(Cl)C	0.89	0.237	0.85	0.686	0.175	0.27	0.955	0.973	0.914	0.998	0.695
Compound_491	FC(C(Br)(F)F)(Br)F	0.94	0.064	0.433	0.615	0.434	0.099	0.897	0.883	0.722	1.0	0.937
Compound_492	CC1CCC2N(C1)CC1C(C2(C)O)(O)C(O)CC2(C1(O)CC1C2CCC2C1(C)CCC(C2O)OC(=O)C)O	0.389	0.749	0.002	0.218	0.771	0.736	0.031	0.177	0.479	0.297	0.217
Compound_493	CN(CC(C(c1ccccc1)(Cc1ccccc1)O)C)C	0.003	0.381	0.02	0.144	0.092	0.34	0.001	0.044	0.063	0.009	0.056
Compound_494	CCC(CCO[Si](O[Si](OCCC(CC)C)(OCCC(CC)C)OCCC(CC)C)(OCCC(CC)C)OCCC(CC)C)C	0.845	0.041	0.264	0.474	0.137	0.463	0.999	0.039	0.583	0.992	0.709
Compound_495	Cl[Si](c1ccccc1)(c1ccccc1)Cl	0.862	0.502	0.726	0.659	0.475	0.543	0.998	0.964	0.984	1.0	0.727
Compound_496	ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl	0.184	0.297	0.121	0.211	0.247	0.191	0.143	0.959	0.162	0.37	0.542
Compound_497	OC(=O)c1oc(cc(=O)c1)C(=O)O	0.415	0.271	0.231	0.31	0.258	0.239	0.822	0.204	0.131	0.255	0.225
Compound_498	CCCCOC(=O)C(C(=O)CCl)Cl	0.802	0.056	0.048	0.667	0.317	0.164	0.999	0.626	0.632	0.8	0.931
Compound_499	COc1cc(N(=O)=O)c(cc1NC(=O)c1ccccc1)OC	0.808	0.814	0.884	0.674	0.466	0.693	0.905	0.817	0.45	0.961	0.663
Compound_500	COc1cc(OC)c(cc1NC(=O)CC(=O)c1ccc(cc1)C(=O)CC(=O)Nc1cc(Cl)c(cc1OC)OC)Cl	0.427	0.687	0.889	0.593	0.783	0.759	0.992	0.682	0.457	0.946	0.583
Compound_501	C[Si](O[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C	0.676	0.193	0.02	0.655	0.902	0.605	0.997	0.582	0.905	0.857	0.634
Compound_502	CCCCCCCCCCCCCCCCCC(=O)OC=C	0.897	0.008	0.341	0.615	0.253	0.097	0.999	0.979	0.149	1.0	0.905
Compound_503	NNc1cc(ccc1Cl)S(=O)(=O)O	0.582	0.363	0.877	0.516	0.622	0.646	0.493	0.155	0.453	0.079	0.363
Compound_504	O=N(=O)c1cccc(c1)C(F)(F)F	0.989	0.33	0.857	0.761	0.266	0.249	0.999	0.995	0.555	0.889	0.896
Compound_505	Nc1ccc2c(c1)[n+](c1ccccc1)c1c(n2)ccc(c1)N	0.789	0.822	0.992	0.687	0.871	0.697	0.625	0.984	0.714	0.967	0.979
Compound_506	CCCCC(COC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)CC	0.966	0.12	0.84	0.564	0.104	0.098	0.987	0.022	0.415	0.991	0.796
Compound_507	COc1cc2C(C)NCCc2cc1O	0.121	0.511	0.158	0.394	0.013	0.057	0.002	0.136	0.461	0.01	0.16
Compound_508	CCCCC(=O)OC1CC(C)CCC1C(C)C	0.871	0.268	0.092	0.491	0.126	0.012	0.797	0.094	0.398	0.998	0.426
Compound_509	OCC(C(C1OC(=O)C(C1O)O)O)O	0.54	0.184	0.022	0.401	0.083	0.156	0.017	0.044	0.092	0.174	0.012
Compound_510	CCS(=O)(=O)c1ccc(cc1)C=NNC(=S)N	0.384	0.269	0.781	0.42	0.323	0.342	0.049	0.021	0.388	0.058	0.179
Compound_511	OCCN(c1ccc(cc1)N)CC	0.373	0.295	0.666	0.409	0.061	0.297	0.001	0.883	0.151	0.042	0.328
Compound_512	FC(F)(F)F	0.927	0.065	0.453	0.591	0.782	0.063	0.706	0.979	0.832	1.0	0.9
Compound_513	C=C[Si](Cl)(Cl)Cl	0.887	0.181	0.705	0.698	0.184	0.231	0.947	0.991	0.916	1.0	0.717
Compound_514	NCc1ccccc1F	0.703	0.142	0.507	0.541	0.009	0.077	0.018	0.341	0.701	0.433	0.06
Compound_515	CCC(c1ccccc1)C(=O)O	0.025	0.111	0.026	0.225	0.055	0.009	0.753	0.006	0.028	0.037	0.022
Compound_516	O=CC(C(C(C(COC1OC(C)C(C(C1O)O)O)O)O)O)O	0.122	0.168	0.037	0.384	0.128	0.567	0.03	0.052	0.467	0.104	0.0
Compound_517	COc1ccc(cc1)C(=O)C(c1ccc(cc1)OC)O	0.075	0.67	0.235	0.387	0.731	0.963	0.724	0.089	0.367	0.067	0.727
Compound_518	c1ccc2c(c1)nc(cc2)c1ccc2c(n1)cccc2	0.913	0.746	0.996	0.689	0.858	0.921	0.991	0.72	0.97	0.832	0.989
Compound_519	CCN(c1ccccc1)CC[N+](C)(C)C	0.412	0.597	0.267	0.552	0.105	0.137	0.144	0.276	0.086	0.009	0.183
Compound_520	O=C(C(O)C)Oc1ccc2c(c1)cccc2	0.322	0.637	0.462	0.66	0.5	0.039	0.947	0.371	0.403	0.723	0.419
Compound_521	Nc1cc(cc2c1c(cc(c2)S(=O)(=O)O)OS(=O)(=O)c1ccccc1)S(=O)(=O)O	0.787	0.249	0.971	0.484	0.758	0.705	0.853	0.212	0.476	0.081	0.895
Compound_522	CCCC(C1C(=O)NC(=O)NC1=O)C	0.168	0.247	0.094	0.273	0.023	0.063	0.006	0.029	0.295	0.137	0.121
Compound_523	CC(C(=O)c1ccccc1)C[NH+](C)C	0.116	0.225	0.341	0.447	0.003	0.065	0.0	0.045	0.234	0.025	0.126
Compound_524	COC1OCC(C(C1O)O)O	0.275	0.22	0.039	0.411	0.041	0.069	0.044	0.173	0.372	0.063	0.01
Compound_525	C=CC1=C(C)C(=CC2=NC(=Cc3[nH]c(c(c3CCC(=O)O)C)C=C3NC(=O)C(=C3C=C)C)C(=C2C)CCC(=O)O)NC1=O	0.663	0.518	0.264	0.294	0.654	0.654	0.439	0.794	0.347	0.028	0.718
Compound_526	O=C(c1ccccc1)Oc1cccc(c1)OC(=O)c1ccccc1	0.885	0.762	0.882	0.71	0.966	0.505	0.999	0.079	0.549	0.077	0.761
Compound_527	OCCOC(=O)c1ccccc1	0.325	0.164	0.586	0.548	0.075	0.264	0.935	0.023	0.278	0.109	0.148
Compound_528	OC(c1ccccc1)COC(=O)N	0.073	0.203	0.021	0.213	0.091	0.236	0.244	0.001	0.046	0.001	0.072
Compound_529	OS(=O)(=O)c1cc2onnc2c2c1cccc2	0.601	0.464	0.99	0.439	0.602	0.661	0.861	0.817	0.48	0.281	0.337
Compound_530	CCNc1cc(ccc1C)S(=O)(=O)O	0.213	0.272	0.902	0.321	0.657	0.499	0.047	0.013	0.366	0.007	0.173
Compound_531	NNc1ccc(cc1C)S(=O)(=O)O	0.38	0.238	0.85	0.482	0.438	0.623	0.433	0.082	0.432	0.006	0.311
Compound_532	BrC(=C)c1ccccc1	0.981	0.473	0.763	0.655	0.226	0.107	0.999	0.969	0.954	0.999	0.705
Compound_533	O=NNNC(NNNNC(N)N)N	0.443	0.115	0.034	0.245	0.333	0.263	0.001	0.003	0.688	0.555	0.418
Compound_534	CC(C1CCC2C(=C1)CCC1C2(C)CCCC1(C)C(=O)OCCOCCOC(=O)C1(C)CCCC2(C1CCC1=CC(CCC21)C(C)C)C)C	0.973	0.663	0.805	0.691	0.989	0.841	0.984	0.982	0.423	0.968	0.183
Compound_535	CCN(S(=O)(=O)c1cc(ccc1N)N(=O)=O)c1ccccc1	0.451	0.32	0.661	0.592	0.304	0.646	0.294	0.626	0.185	0.346	0.456
Compound_536	C=CC[Si](Cl)(Cl)Cl	0.886	0.181	0.204	0.639	0.389	0.195	0.996	0.977	0.395	0.999	0.731
Compound_537	C[Si](O[Si](C)(C)C)(C)C	0.805	0.085	0.057	0.515	0.182	0.464	0.929	0.687	0.903	0.997	0.514
Compound_538	CC(CC1(C)CO1)(C)C	0.869	0.184	0.226	0.497	0.274	0.136	0.856	0.712	0.666	0.983	0.879
Compound_539	OP(=O)(OCC[N+](C)(C)C)O	0.384	0.207	0.009	0.281	0.034	0.024	0.019	0.003	0.045	0.008	0.305
Compound_540	Cc1nc2c(o1)ccc1c2cccc1	0.193	0.606	0.988	0.543	0.576	0.607	0.86	0.985	0.94	0.957	0.907
Compound_541	ClS(=O)(=O)c1cccc2c1cccc2	0.967	0.687	0.982	0.697	0.148	0.56	0.936	0.965	0.856	0.995	0.546
Compound_542	S=c1sc2c(s1)nc1c(n2)cccc1	0.438	0.546	0.789	0.524	0.433	0.52	0.862	0.447	0.649	0.977	0.752
Compound_543	CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCN	0.341	0.112	0.037	0.442	0.053	0.439	0.007	0.016	0.112	0.1	0.214
Compound_544	O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1c(C)cc(cc1C)C)Nc1c(C)cc(cc1C)C	0.56	0.825	0.977	0.688	0.953	0.613	0.998	0.917	0.777	0.887	0.995
Compound_545	Oc1cccc2c1c(ccc2)S(=O)(=O)O	0.854	0.437	0.945	0.511	0.574	0.584	0.511	0.916	0.485	0.908	0.306
Compound_546	Oc1ccc(cc1)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1c(O)ccc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.639	0.433	0.998	0.646	0.768	0.693	0.784	0.985	0.48	0.669	0.162
Compound_547	OCC1OC(C(C1O)OP(=O)([O-])[O-])n1ccc(nc1=O)N	0.788	0.322	0.066	0.47	0.342	0.125	0.042	0.091	0.123	0.004	0.714
Compound_548	OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)O	0.287	0.533	0.779	0.442	0.601	0.709	0.787	0.924	0.456	0.598	0.207
Compound_549	OC(=O)c1cccc2c1Sc1c(S2)cccc1C(=O)O	0.164	0.383	0.511	0.342	0.648	0.658	0.68	0.078	0.504	0.303	0.782
Compound_550	C=CC1CCC2C(C1)O2	0.945	0.313	0.027	0.627	0.731	0.247	0.991	0.962	0.591	1.0	0.667
Compound_551	C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C	0.733	0.132	0.294	0.516	0.316	0.468	0.916	0.689	0.903	0.983	0.452
Compound_552	C[Si](O[Si](O[Si](C)(C)C)(C)C)(O[Si](O[Si](O[Si](C)(C)C)(C)C)(C)C)C	0.733	0.079	0.036	0.519	0.316	0.468	0.916	0.702	0.903	0.96	0.536
Compound_553	CCCCC[Si](Cl)(Cl)Cl	0.936	0.329	0.309	0.705	0.083	0.171	0.997	0.986	0.944	0.999	0.755
Compound_554	CN(CC(N)C)C	0.035	0.144	0.001	0.151	0.007	0.008	0.0	0.071	0.468	0.3	0.26
Compound_555	CCCCCCCCCCCC[N+](Cc1ccc(c(c1)Cl)Cl)(C)C	0.584	0.559	0.371	0.645	0.083	0.778	0.95	0.955	0.73	0.219	0.167
Compound_556	C=CCOP(OCC=C)OCC=C	0.91	0.201	0.576	0.644	0.466	0.033	1.0	0.991	0.261	1.0	0.729
Compound_557	CC(CNCC(C)C)C	0.039	0.081	0.029	0.33	0.019	0.005	0.0	0.018	0.284	0.753	0.232
Compound_558	OC(=O)CCC(C(=O)O)(N)C	0.005	0.04	0.04	0.09	0.009	0.006	0.058	0.002	0.251	0.0	0.025
Compound_559	c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1	0.92	0.703	0.971	0.535	0.929	0.726	0.998	0.834	0.968	0.988	0.938
Compound_560	c1ccc2c(c1)Oc1c3c2cccc3ccc1	0.958	0.718	0.99	0.805	0.763	0.505	0.925	0.989	0.914	0.998	0.908
Compound_561	C1=Cc2c3c(C1)cccc3ccc2	0.86	0.663	0.937	0.692	0.242	0.405	0.985	0.98	0.97	0.999	0.959
Compound_562	c1ccc2c(c1)ccc1c2c2cccc3c2c1ccc3	0.988	0.725	0.98	0.825	0.905	0.898	0.993	0.992	0.953	0.999	0.935
Compound_563	O=C(C(Cl)(F)F)C(Cl)(F)F	0.944	0.088	0.592	0.651	0.687	0.187	0.99	0.987	0.834	0.999	0.989
Compound_564	CCCCCCCCCCCCCCNCCC(O)C	0.094	0.168	0.008	0.344	0.026	0.207	0.014	0.061	0.361	0.751	0.13
Compound_565	CC[N+](CCOC(=O)CCC(=O)OCC[N+](CC)(C)C)(C)C	0.057	0.267	0.033	0.659	0.094	0.04	0.803	0.017	0.411	0.03	0.282
Compound_566	CCCCCCCCC=CCCCCCCCC(=O)NCCCN	0.546	0.083	0.006	0.319	0.029	0.19	0.395	0.021	0.397	0.553	0.169
Compound_567	ClC(=O)CCCCCCCCC(=O)Cl	0.992	0.072	0.291	0.671	0.312	0.119	0.997	0.998	0.334	0.997	0.989
Compound_568	c1ccc(cc1)OP1OCC2(CO1)COP(OC2)Oc1ccccc1	0.858	0.674	0.76	0.649	0.756	0.441	0.995	0.634	0.755	0.915	0.778
Compound_569	O=C(C([N+]1(C)CCCC1)C)N1c2ccccc2Sc2c1cccc2	0.088	0.733	0.225	0.621	0.881	0.095	0.003	0.136	0.074	0.002	0.162
Compound_570	OCC1OC(C(C1O)O)n1cnc2c1nc(Cl)nc2N	0.817	0.744	0.096	0.577	0.099	0.142	0.008	0.987	0.337	0.161	0.91
Compound_571	O=C=Nc1ccc(cc1)N(=O)=O	0.959	0.278	0.942	0.667	0.114	0.623	0.997	0.996	0.583	0.994	0.413
Compound_572	CCCCCCCCCCCCNC(=O)C[N+](Cc1ccccc1)(C)C	0.044	0.37	0.03	0.346	0.003	0.194	0.142	0.18	0.485	0.014	0.099
Compound_573	FC(c1cccc(c1)Nc1ccccc1)(F)F	0.925	0.641	0.906	0.561	0.675	0.395	0.998	0.945	0.595	0.977	0.929
Compound_574	OC(=O)c1ccc(cc1)C=Cc1ccc(cc1)C(=O)O	0.709	0.489	0.337	0.334	0.385	0.752	0.963	0.809	0.193	0.47	0.868
Compound_575	CC(CCCC(CCCC(C)C)C)CCCC1(C)CCc2c(O1)c(C)cc(c2C)O	0.492	0.592	0.5	0.553	0.671	0.254	0.49	0.312	0.209	0.997	0.685
Compound_576	C[Si](c1ccccc1)(Cl)Cl	0.942	0.382	0.759	0.682	0.094	0.416	0.996	0.965	0.951	0.994	0.516
Compound_577	OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1ccc(nc1=O)N	0.726	0.312	0.014	0.467	0.38	0.446	0.03	0.007	0.346	0.011	0.535
Compound_578	CC(=O)OC1CC2C(C1(O)C(=O)COC(=O)C)(C)CC(C1(C2CCC2=CC(=O)C=CC12C)F)O	0.94	1.0	0.155	1.0	0.903	0.882	0.294	0.017	0.194	0.193	0.029
Compound_579	OC1CCC(C(=CC=C2CCCC3(C2CCC3C(C=CC(C(C)C)C)C)C)C1)C	0.974	0.92	0.383	0.755	0.855	0.965	0.101	0.98	0.327	0.998	0.949
Compound_580	Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1	0.177	0.239	0.406	0.364	0.403	0.367	0.748	0.347	0.359	0.82	0.202
Compound_581	OS(=O)(=O)Cc1ccccc1	0.63	0.272	0.251	0.274	0.079	0.271	0.992	0.045	0.383	0.205	0.116
Compound_582	OCCN(CC(CCCC)CC)CC(CCCC)CC	0.31	0.107	0.169	0.178	0.026	0.477	0.348	0.276	0.409	0.529	0.172
Compound_583	CCCCCCCCC=CCCCCCCCC(=O)OCC1COCC1	0.993	0.223	0.669	0.739	0.291	0.082	1.0	0.923	0.351	1.0	0.872
Compound_584	CCCCCCCCCCCCCCCCCC[N+](CC)(C)C	0.919	0.773	0.038	0.666	0.052	0.843	0.992	0.235	0.95	0.075	0.238
Compound_585	OCCOc1ccc(cc1Cl)Cl	0.505	0.11	0.902	0.688	0.19	0.293	0.745	0.713	0.511	0.963	0.69
Compound_586	Oc1ccccc1C=NCCCN=Cc1ccccc1O	0.495	0.609	0.614	0.628	0.5	0.803	0.135	0.617	0.262	0.166	0.47
Compound_587	OC(=O)C1CC2CC1C=C2	0.671	0.299	0.03	0.181	0.671	0.039	0.826	0.526	0.076	0.216	0.116
Compound_588	Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O	0.767	0.852	0.856	0.504	0.677	0.776	0.89	0.33	0.798	0.334	0.617
Compound_589	O=C(Oc1ccccc1)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Oc1ccccc1	0.676	0.822	0.977	0.704	0.976	0.99	0.98	0.931	0.812	0.371	0.56
Compound_590	COc1ccc(cc1)Nc1ccc(cc1)[N+]#N	0.932	0.765	0.95	0.698	0.564	0.948	0.896	0.744	0.857	0.993	0.939
Compound_591	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)N(=O)=O	0.668	0.574	0.269	0.396	0.477	0.36	0.999	0.612	0.463	0.982	0.829
Compound_592	OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1	0.513	0.469	0.284	0.61	0.884	0.754	0.765	0.291	0.476	0.604	0.772
Compound_593	Nc1ccc(cc1)N=Nc1ccc(cc1)O	0.963	0.831	0.99	0.757	0.793	0.961	0.994	0.948	0.95	0.813	0.959
Compound_594	CCCCCCC(CC1OC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCC1OC1CC(OC(=O)C)CCCCCC)COC(=O)CCCCCCCC1OC1CC(OC(=O)C)CCCCCC)OC(=O)C	0.961	0.267	0.095	0.75	0.898	0.211	0.998	0.074	0.303	0.988	0.937
Compound_595	CCOC1CCC=CO1	0.598	0.21	0.443	0.626	0.151	0.141	0.999	0.957	0.41	0.991	0.649
Compound_596	ClC(=O)Cc1ccccc1	0.77	0.125	0.545	0.71	0.061	0.085	1.0	0.972	0.529	0.991	0.836
Compound_597	OC1C(COP(=O)(OP(=O)(O)O)O)OC(C1O)n1ccc(nc1=O)N	0.725	0.312	0.014	0.457	0.342	0.444	0.042	0.007	0.346	0.011	0.535
Compound_598	N#N=C1C=CC(C(=C1)C(=O)O)O	0.28	0.577	0.051	0.316	0.341	0.091	0.706	0.893	0.532	0.239	0.601
Compound_599	CCCCC(CCC(CC(C)C)O)CC	0.928	0.07	0.315	0.549	0.063	0.028	0.902	0.511	0.337	0.99	0.69
Compound_600	CCCCC(c1ccccc1)OC(=O)CCC(=O)O	0.416	0.127	0.386	0.277	0.135	0.044	0.851	0.872	0.527	0.248	0.085
Compound_601	Oc1ccc2c(c1)cc(cc2)S(=O)(=O)[O-]	0.911	0.526	0.949	0.529	0.798	0.637	0.913	0.985	0.46	0.895	0.297
Compound_602	Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CCc1ccccc1	0.239	0.728	0.695	0.312	0.615	0.907	0.01	0.229	0.345	0.045	0.918
Compound_603	NC(=N)c1ccc(cc1)OCCCOc1ccc(cc1)C(=N)N	0.809	0.617	0.416	0.666	0.302	0.97	0.156	0.958	0.679	0.147	0.276
Compound_604	OCCCN1CCCCC1	0.132	0.143	0.082	0.099	0.015	0.176	0.001	0.224	0.106	0.11	0.02
Compound_605	OCC1CCC(O1)CO	0.687	0.203	0.026	0.44	0.089	0.221	0.799	0.164	0.142	0.326	0.3
Compound_606	C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1	0.469	0.58	0.054	0.616	0.052	0.329	0.047	0.1	0.486	0.005	0.286
Compound_607	O=CC(Cc1ccc(cc1)C(C)C)C	0.655	0.092	0.393	0.516	0.043	0.195	0.834	0.158	0.81	0.971	0.306
Compound_608	OC(=O)Cc1ccc(cc1)N(=O)=O	0.175	0.183	0.223	0.325	0.232	0.09	0.99	0.691	0.355	0.331	0.561
Compound_609	COC(=O)C=CC(=O)NC(=O)N	0.471	0.119	0.06	0.353	0.309	0.138	0.215	0.902	0.628	0.4	0.167
Compound_610	COC(=O)CCN(CCC(=O)OC)C	0.072	0.127	0.016	0.107	0.04	0.02	0.007	0.134	0.291	0.065	0.573
Compound_611	CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC	0.815	0.321	0.049	0.581	0.861	0.966	0.998	0.976	0.909	1.0	0.714
Compound_612	CCCC[Sn+](CCCC)CCCC	0.961	0.35	0.294	0.561	0.847	0.89	0.981	0.905	0.938	1.0	0.734
Compound_613	CCC1CCC(NC1)C	0.093	0.213	0.018	0.183	0.008	0.043	0.0	0.021	0.447	0.471	0.015
Compound_614	CCN(CC=CCN(CC)CC)CC	0.223	0.213	0.113	0.266	0.138	0.01	0.029	0.926	0.769	0.964	0.426
Compound_615	CC(=O)CC1CCC=C1	0.946	0.19	0.12	0.615	0.236	0.01	0.914	0.818	0.578	1.0	0.818
Compound_616	NN1CCN(CC1)N	0.082	0.229	0.381	0.486	0.03	0.08	0.004	0.638	0.716	0.055	0.096
Compound_617	CCCCCCCCCCCCCCCC(=O)OCC1CCCO1	0.928	0.252	0.097	0.748	0.218	0.094	1.0	0.646	0.229	0.998	0.722
Compound_618	OC(CCl)CC#N	0.919	0.107	0.028	0.601	0.185	0.101	0.961	0.883	0.6	0.243	0.974
Compound_619	CC(CC(C)C)NC(CC(C)C)C	0.056	0.033	0.322	0.285	0.015	0.02	0.0	0.044	0.548	0.955	0.285
Compound_620	CCCCCCCCC=CCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCC=CCCCCCCCC	0.992	0.078	0.235	0.74	0.867	0.719	0.999	0.992	0.97	1.0	0.943
Compound_621	O=CC(CCCC(CCCC(C)C)C)C	0.972	0.034	0.743	0.435	0.056	0.197	0.993	0.539	0.165	0.997	0.821
Compound_622	NC(=N)c1ccc(cc1)C=Cc1ccc(cc1)C(=N)N	0.755	0.621	0.665	0.551	0.12	0.929	0.644	0.972	0.952	0.659	0.395
Compound_623	COc1cc(ccc1OC)C=C(N(=O)=O)C	0.696	0.513	0.767	0.624	0.247	0.808	0.926	0.803	0.652	0.85	0.944
Compound_624	NN(c1cccc(c1)C(=O)N)C(=O)N	0.726	0.241	0.019	0.172	0.147	0.378	0.682	0.002	0.636	0.067	0.389
Compound_625	CN1CCN(CC1)CC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.763	0.839	0.029	0.611	0.393	0.815	0.014	0.153	0.114	0.441	0.137
Compound_626	CC[N+](CCOC(=O)C(c1cccs1)(C1CCCC1)O)(CC)C	0.189	0.479	0.001	0.456	0.329	0.471	0.456	0.126	0.187	0.001	0.202
Compound_627	CCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C	0.871	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.171	0.996	0.89
Compound_628	CCC(CC(C)C)CO	0.798	0.065	0.461	0.461	0.046	0.041	0.802	0.041	0.178	0.459	0.615
Compound_629	OCC1OC(C(C1O)OP(=O)(O)O)n1cnc2c1ncnc2N	0.778	0.651	0.083	0.425	0.093	0.273	0.006	0.092	0.449	0.035	0.431
Compound_630	CCC1CN2CCC1CC2C(c1ccnc2c1cc(OCCCCCC(C)C)cc2)O	0.14	0.704	0.851	0.332	0.57	0.631	0.024	0.1	0.214	0.794	0.387
Compound_631	OC(=O)c1cnccn1	0.083	0.281	0.252	0.316	0.254	0.058	0.006	0.132	0.713	0.021	0.43
Compound_632	OC(=O)C(NC(=O)N)NC(=O)N	0.02	0.14	0.004	0.136	0.109	0.005	0.0	0.04	0.319	0.008	0.131
Compound_633	CCC(c1ccccc1)C1[NH2+]OC([NH2+]1)CC[NH+](CC)CC	0.237	0.398	0.212	0.29	0.037	0.669	0.47	0.03	0.164	0.175	0.289
Compound_634	OCc1ccccc1OC1OC(COC(=O)c2ccccc2)C(C(C1O)O)O	0.34	0.471	0.342	0.533	0.574	0.578	0.443	0.032	0.511	0.735	0.301
Compound_635	Oc1ccc(cc1Br)c1ccccc1	0.978	0.706	0.789	0.769	0.681	0.689	0.999	0.979	0.833	0.995	0.982
Compound_636	c1cc(cc(c1)c1ccccc1)c1ccccc1	0.988	0.631	0.952	0.832	0.678	0.898	0.999	0.826	0.956	0.99	0.832
Compound_637	FC(c1ccc2c(c1)Nc1c(S2)cccc1)(F)F	0.424	0.621	0.352	0.546	0.903	0.216	0.972	0.085	0.495	0.954	0.844
Compound_638	OC(=C(C(=O)O)O)C(=O)O	0.793	0.184	0.018	0.16	0.304	0.03	0.832	0.812	0.704	0.428	0.696
Compound_639	CC(=O)Nc1cc2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)N)S(=O)(=O)[O-]	0.347	0.481	0.076	0.301	0.755	0.68	0.647	0.405	0.359	0.147	0.314
Compound_640	OC(=O)C1CCC(C1(C)C)(C)C(=O)O	0.411	0.255	0.114	0.146	0.193	0.084	0.072	0.278	0.295	0.121	0.299
Compound_641	O=C1OC2C(C1C1(O)CC3C4(C1(C2OC4=O)C)O3)C(O)(C)C	0.849	0.692	0.01	0.398	0.894	0.682	0.464	0.56	0.388	0.136	0.762
Compound_642	OC(C[N+](C)(C)C)C[N+](C)(C)C	0.072	0.181	0.007	0.442	0.023	0.015	0.001	0.051	0.01	0.006	0.08
Compound_643	OCC1OC(OC2CCC3(C(=C2)CCC2C3CCC3(C2(O)CCC3c2ccc(=O)oc2)C)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O	0.865	1.0	0.001	0.548	0.983	0.97	0.895	0.065	0.927	0.179	0.435
Compound_644	CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C	0.483	0.829	0.003	0.615	0.667	0.857	0.017	0.445	0.177	0.317	0.232
Compound_645	OC(=O)C1CC=CCC1C(=O)O	0.456	0.176	0.076	0.213	0.363	0.06	0.659	0.59	0.783	0.204	0.083
Compound_646	CC(C1=CC23CCC4C(C3CC1C(C2C(=O)O)C(=O)O)(C)CCCC4(C)C(=O)O)C	0.867	0.581	0.19	0.304	0.907	0.459	0.493	0.833	0.787	0.963	0.699
Compound_647	N#CC1CC(C1(F)F)(F)F	0.967	0.269	0.346	0.641	0.697	0.606	0.946	0.959	0.477	0.984	0.86
Compound_648	FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F	0.778	0.152	0.162	0.619	0.403	0.142	0.633	0.992	0.383	0.97	0.236
Compound_649	CC(C1CCC2C(=C1)CCC1C2(C)CCCC1(C)C(=O)OC(COC(=O)C1(C)CCCC2C1CCC1=CC(CCC21C)C(C)C)COC(=O)C1(C)CCCC2C1CCC1=CC(CCC21C)C(C)C)C	0.974	0.73	0.174	0.738	0.972	0.767	0.977	0.838	0.31	0.961	0.204
Compound_650	ICS(=O)(=O)[O-]	0.771	0.156	0.243	0.561	0.39	0.319	0.87	0.995	0.404	0.982	0.413
Compound_651	COC([SiH2]CCC(F)(F)F)OC	0.958	0.045	0.291	0.615	0.137	0.339	0.996	0.964	0.558	0.799	0.873
Compound_652	BrCC(Br)F	0.908	0.077	0.433	0.593	0.13	0.069	0.888	0.983	0.761	0.999	0.931
Compound_653	FCC(=O)Cl	0.925	0.062	0.454	0.656	0.068	0.071	0.955	1.0	0.814	0.995	0.988
Compound_654	FC(C(=O)C(F)F)F	0.919	0.103	0.44	0.594	0.244	0.087	0.937	0.999	0.868	0.999	0.962
Compound_655	CCCC(c1cc(Sc2cc(cc(c2O)C(CCC)C)C(CCC)C)c(c(c1)C(CCC)C)O)C	0.569	0.513	0.19	0.579	0.637	0.766	0.193	0.297	0.691	0.994	0.795
Compound_656	CCCNCCN	0.012	0.036	0.017	0.294	0.008	0.002	0.0	0.019	0.235	0.801	0.207
Compound_657	CN(CC=CCN(C)C)C	0.306	0.171	0.01	0.234	0.147	0.009	0.029	0.888	0.665	0.708	0.357
Compound_658	CCCCCCCCCCC(C(=O)O)Br	0.735	0.031	0.067	0.463	0.731	0.132	0.952	0.991	0.124	0.972	0.649
Compound_659	O=CCC(CCCC(=C)C)C	0.966	0.045	0.502	0.473	0.107	0.061	0.988	0.941	0.557	1.0	0.974
Compound_660	CCCCCSSCCCCC	0.823	0.076	0.24	0.581	0.218	0.09	0.991	0.946	0.611	1.0	0.818
Compound_661	COc1ccc(cc1)S(=O)(=O)Cl	0.887	0.371	0.812	0.773	0.049	0.191	0.731	0.023	0.526	0.881	0.48
Compound_662	CCC(c1ccccc1)C(=O)OCC	0.391	0.12	0.427	0.64	0.066	0.024	0.907	0.203	0.195	0.962	0.54
Compound_663	O=CCCCC(C=O)O	0.52	0.063	0.05	0.477	0.028	0.411	0.869	0.483	0.164	0.017	0.155
Compound_664	Fc1ccc(cc1)C(=O)c1ccccc1	0.971	0.546	0.636	0.634	0.161	0.566	0.948	0.714	0.72	0.994	0.882
Compound_665	CC(C(=O)c1ccc(cc1)F)Cl	0.981	0.124	0.767	0.706	0.581	0.609	0.984	0.975	0.494	0.996	0.37
Compound_666	Nc1ccccc1F	0.92	0.293	0.969	0.636	0.108	0.101	0.99	0.967	0.918	0.99	0.293
Compound_667	OCc1cccc(c1)C(F)(F)F	0.421	0.12	0.862	0.654	0.119	0.129	0.916	0.856	0.28	0.389	0.71
Compound_668	CC(=O)Nc1cccc(c1)F	0.916	0.399	0.881	0.779	0.118	0.094	0.944	0.457	0.87	0.898	0.231
Compound_669	O=Cc1ccc(c(c1)F)OC	0.851	0.232	0.707	0.717	0.176	0.727	0.783	0.056	0.511	0.941	0.5
Compound_670	ICC(F)(F)F	0.921	0.197	0.433	0.635	0.264	0.236	0.706	0.891	0.595	0.999	0.868
Compound_671	N#CC(F)(F)F	0.941	0.169	0.273	0.661	0.397	0.05	0.586	0.983	0.842	0.992	0.966
Compound_672	FC(C(Br)(F)F)Br	0.922	0.064	0.433	0.583	0.237	0.09	0.897	0.883	0.881	1.0	0.937
Compound_673	FC(C(Cl)(Cl)Cl)Cl	0.941	0.068	0.433	0.583	0.5	0.739	0.927	0.883	0.109	0.999	0.931
Compound_674	ClC(C(Cl)(Cl)F)Cl	0.93	0.068	0.433	0.583	0.5	0.739	0.927	0.883	0.558	0.999	0.931
Compound_675	ClC(C(=O)F)Cl	0.953	0.083	0.407	0.53	0.281	0.44	0.954	1.0	0.783	0.999	0.98
Compound_676	FC(=O)C(Cl)(F)F	0.946	0.078	0.407	0.661	0.475	0.037	0.938	0.992	0.896	0.999	0.988
Compound_677	CCC(C1NC(=O)C(NC(=O)CCSSCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CC(C)C)Cc1ccc(cc1)O)C	0.814	0.518	0.014	0.312	0.453	0.834	0.046	0.024	0.104	0.133	0.508
Compound_678	CC1Nc2ncncc2NC1C	0.08	0.59	0.866	0.364	0.106	0.204	0.001	0.171	0.649	0.208	0.372
Compound_679	CC[Si](Cl)(Cl)Cl	0.877	0.228	0.287	0.641	0.065	0.177	0.966	0.93	0.899	0.999	0.72
Compound_680	CC1CCCCN1	0.036	0.133	0.022	0.257	0.004	0.028	0.001	0.042	0.605	0.009	0.004
Compound_681	C1CC[NH+](CC1)CC1COc2c(O1)cccc2	0.026	0.403	0.096	0.402	0.055	0.053	0.014	0.425	0.351	0.409	0.072
Compound_682	OC(=O)CN(N=Nc1cc(Cl)ccc1C)C	0.238	0.459	0.6	0.476	0.775	0.163	0.628	0.061	0.384	0.035	0.208
Compound_683	OC1CCC(=C(C1)C=CC1=CCCC2(C1CCC2C(C=CC(C(C)C)C)C)C)C	0.971	0.92	0.094	0.753	0.866	0.938	0.032	0.973	0.406	0.998	0.949
Compound_684	CCC#CC(O)C	0.84	0.235	0.061	0.414	0.042	0.707	0.902	0.046	0.469	0.69	0.561
Compound_685	c1ccc2c(c1)Sc1c(S2)cccc1	0.589	0.6	0.908	0.57	0.719	0.657	0.977	0.526	0.916	0.995	0.632
Compound_686	COc1cc(OC)c2c(c1)CCN1(C2CC(OC(=O)C)C(C1)C(=O)N)(CC)CC	0.449	0.798	0.908	0.57	0.031	0.499	0.052	0.526	0.434	0.326	0.263
Compound_687	CCC(C(=O)C)(O)C	0.583	0.039	0.035	0.442	0.018	0.014	0.826	0.127	0.284	0.153	0.549
Compound_688	OCCc1sc(=S)n(c1C)Cc1cnc(nc1N)C	0.274	0.429	0.775	0.421	0.046	0.309	0.001	0.16	0.222	0.006	0.23
Compound_689	CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCOP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O	0.593	0.679	0.013	0.444	0.336	0.623	0.06	0.151	0.405	0.087	0.39
Compound_690	OCC1OC(C2(C1(O)C2(C)C)O)n1cnc2c1ncnc2N	0.653	0.703	0.06	0.395	0.178	0.388	0.011	0.892	0.466	0.039	0.83
Compound_691	Nc1c(F)cccc1Cl	0.936	0.271	0.957	0.601	0.182	0.078	0.999	0.557	0.945	0.992	0.447
Compound_692	Fc1cc(F)c(c(c1)F)N	0.921	0.293	0.933	0.615	0.115	0.048	0.985	0.545	0.745	0.99	0.293
Compound_693	Fc1ccc(c(c1)N)F	0.936	0.293	0.943	0.573	0.183	0.098	0.986	0.868	0.978	0.99	0.293
Compound_694	Fc1ccc(c(c1)N)N	0.965	0.404	0.943	0.605	0.14	0.021	0.983	0.98	0.926	0.992	0.616
Compound_695	O=N(=O)c1cc(N(=O)=O)c(cc1N)F	0.995	0.374	0.963	0.625	0.531	0.184	0.943	0.997	0.759	0.999	0.78
Compound_696	FC(c1cc(N)cc(c1)N)(F)F	0.901	0.348	0.912	0.614	0.101	0.085	0.881	0.77	0.704	0.732	0.636
Compound_697	N#Cc1cccc(c1)C(F)(F)F	0.97	0.198	0.873	0.734	0.632	0.103	0.994	0.981	0.683	0.961	0.86
Compound_698	O=N(=O)c1ccc(c(c1)N)F	0.962	0.308	0.973	0.609	0.097	0.188	0.951	0.978	0.807	0.993	0.735
Compound_699	Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)cc(c2c1nccc2)S(=O)(=O)O	0.644	0.398	0.951	0.577	0.692	0.657	0.752	0.92	0.476	0.263	0.334
Compound_700	CC[n+]1c(C=Cc2ccc(cc2)N(C)C)ccc2c1cccc2	0.877	0.781	0.948	0.684	0.846	0.962	0.424	0.84	0.878	0.66	0.75
Compound_701	C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C	0.729	0.061	0.036	0.519	0.328	0.464	0.962	0.702	0.903	0.993	0.56
Compound_702	OS(=O)(=O)c1cc2nnoc2c2c1cccc2	0.744	0.464	0.964	0.404	0.578	0.657	0.891	0.836	0.48	0.281	0.337
Compound_703	OC1=C(O)C(=O)C(=O)C(=O)C1=O	0.819	0.311	0.397	0.53	0.17	0.275	0.379	0.21	0.233	0.527	0.5
Compound_704	NNc1ccc(cc1)F	0.9	0.405	0.851	0.631	0.194	0.58	0.986	0.676	0.789	0.696	0.275
Compound_705	CSc1ccc(cc1)F	0.937	0.302	0.843	0.69	0.109	0.093	0.999	0.038	0.277	0.988	0.172
Compound_706	Fc1ccc(cc1)S	0.969	0.289	0.711	0.593	0.15	0.143	0.998	0.118	0.984	0.999	0.247
Compound_707	OCCF	0.711	0.09	0.115	0.585	0.045	0.037	0.625	0.885	0.298	0.685	0.842
Compound_708	CCCCCCF	0.966	0.046	0.309	0.704	0.058	0.012	0.995	0.997	0.972	1.0	0.863
Compound_709	CCCCCCCCC=CCCCCCCCC(=O)OCCCCC	0.971	0.009	0.461	0.741	0.438	0.112	0.999	0.969	0.646	1.0	0.942
Compound_710	ClC(=O)CCCCCC(=O)Cl	0.959	0.072	0.291	0.671	0.13	0.095	0.998	0.998	0.34	0.997	0.989
Compound_711	CCCCCC(=O)Cl	0.95	0.038	0.286	0.72	0.049	0.067	1.0	0.999	0.471	0.999	0.974
Compound_712	CCCCCCCCCCCCCCCCC(C(=O)O)Br	0.735	0.031	0.067	0.463	0.743	0.177	0.998	0.991	0.124	0.972	0.649
Compound_713	F[Si](c1ccccc1)(c1ccccc1)c1ccccc1	0.884	0.436	0.763	0.676	0.851	0.618	1.0	0.964	0.98	0.999	0.602
Compound_714	CCOC(=O)C(Cl)(Cl)F	0.921	0.04	0.847	0.722	0.097	0.1	0.993	0.942	0.574	0.975	0.968
Compound_715	c1ccc2c(n1)c1cccc3c1c2ccc3	0.878	0.649	0.93	0.753	0.418	0.469	0.941	0.914	0.93	0.978	0.92
Compound_716	c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1	0.988	0.649	0.974	0.622	0.937	0.898	0.998	0.968	0.969	1.0	0.952
Compound_717	c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3ccc2c1cccc2	0.988	0.649	0.974	0.622	0.949	0.921	0.996	0.968	0.969	1.0	0.952
Compound_718	C1CCCCC2(CC1)COCC2	0.956	0.305	0.214	0.534	0.135	0.314	0.975	0.823	0.511	0.998	0.963
Compound_719	c1ccc2c(c1)ccc1c2c2ccccc2cc1	0.988	0.649	0.977	0.622	0.843	0.737	0.998	0.924	0.969	1.0	0.952
Compound_720	c1cc2cccc3c2c(c1)c1c2c(sc31)c1c3c2cccc3ccc1	0.96	0.745	0.978	0.65	0.85	0.667	0.988	0.791	0.986	0.999	0.087
Compound_721	c1ccc2c(c1)ccc1c2c2ccccc2[nH]1	0.92	0.703	0.971	0.529	0.906	0.741	0.998	0.826	0.968	0.988	0.938
Compound_722	c1ccc2c(c1)c1cc3ccc4c5c3c(c1cc2)ccc5ccc4	0.988	0.649	0.977	0.697	0.937	0.898	0.998	0.924	0.918	1.0	0.952
Compound_723	c1ccc2c(c1)c1cc3ccc4c5c3c3c1c(c2)ccc3cc5c1c(c4)cccc1	0.988	0.649	0.977	0.697	0.949	0.921	0.996	0.924	0.957	1.0	0.952
Compound_724	c1cc2ccc3c4c2c(c1)cnc4ccc3	0.873	0.598	0.978	0.617	0.543	0.211	0.938	0.19	0.983	0.987	0.941
Compound_725	c1cc2ccc3c4c2c(c1)c1cccc(c41)cc3	0.988	0.725	0.982	0.818	0.905	0.898	0.993	0.982	0.972	0.999	0.935
Compound_726	c1ccc2c(c1)Cc1c2c2ccccc2cc1	0.925	0.725	0.938	0.806	0.792	0.922	0.995	0.994	0.921	0.999	0.935
Compound_727	c1ccc2c(c1)c1occc1cc2	0.637	0.68	0.91	0.572	0.075	0.716	0.974	0.653	0.803	0.999	0.934
Compound_728	c1ccc2c(c1)c1[nH]c3c(c1cc2)cccc3	0.926	0.703	0.971	0.5	0.885	0.738	0.995	0.826	0.968	0.988	0.938
Compound_729	c1ccc2c(c1)c1Cc3c(c1cc2)cc1c(c3)cccc1	0.916	0.725	0.968	0.785	0.905	0.898	0.993	0.997	0.909	0.999	0.935
Compound_730	c1ccc2c(c1)Cc1c2nc2c(c1)cccc2	0.713	0.649	0.976	0.813	0.552	0.482	0.958	0.984	0.917	0.978	0.92
Compound_731	c1ccc2c(c1)c1cc3cc4ccccc4cc3cc1C2	0.925	0.725	0.971	0.797	0.905	0.898	0.993	0.997	0.921	0.999	0.935
Compound_732	c1ccc2c(c1)nncc2	0.845	0.732	0.978	0.582	0.196	0.133	0.27	0.372	0.951	0.66	0.943
Compound_733	C1Oc2c(O1)cc1c(c2)[nH]cc1	0.347	0.483	0.943	0.483	0.5	0.672	0.003	0.767	0.623	0.958	0.943
Compound_734	C1C2C3C2C2C1C32	0.969	0.465	0.236	0.473	0.666	0.624	0.892	0.509	0.505	0.999	0.478
Compound_735	C1CC2CC1C1C2O1	0.902	0.465	0.244	0.442	0.385	0.161	0.965	0.622	0.531	0.99	0.372
Compound_736	C1CN2CC1CC2	0.367	0.305	0.089	0.167	0.031	0.164	0.005	0.301	0.675	0.744	0.048
Compound_737	[CH-]1C=CC=C1	0.947	0.284	0.9	0.549	0.041	0.021	0.994	0.719	0.972	0.998	0.884
Compound_738	CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)O	0.813	0.046	0.071	0.119	0.185	0.22	0.948	0.345	0.088	0.874	0.3
Compound_739	CC1OC(C)CN(C1)Sc1nc2c(s1)cccc2	0.577	0.61	0.976	0.53	0.551	0.672	0.051	0.705	0.725	0.234	0.347
Compound_740	COc1ccc(cc1Br)C(=O)O	0.741	0.137	0.259	0.466	0.679	0.655	0.907	0.201	0.482	0.753	0.593
Compound_741	CC(CC(C(=O)O)(N)C)C	0.015	0.01	0.083	0.154	0.006	0.001	0.103	0.004	0.121	0.0	0.032
Compound_742	CCCCCCCCCCCCCCCC(=O)OC1CC(=C(C(C1)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)C)C)C	0.901	0.713	0.818	0.688	0.892	0.85	0.59	0.976	0.428	1.0	0.904
Compound_743	C1CN2CCOB(O1)OCC2	0.087	0.176	0.059	0.074	0.367	0.738	0.012	0.414	0.366	0.936	0.676
Compound_744	O1CC2C(C1)O2	0.819	0.284	0.308	0.523	0.204	0.136	0.838	0.801	0.595	0.503	0.617
Compound_745	c1ccnnc1	0.88	0.304	0.893	0.49	0.085	0.061	0.828	0.258	0.95	0.368	0.522
Compound_746	N#N=C1C=CC(C=C1)S(=O)(=O)O	0.396	0.375	0.385	0.423	0.22	0.246	0.916	0.936	0.447	0.213	0.114
Compound_747	C[Si](c1ccccc1)(c1ccccc1)Cl	0.89	0.453	0.514	0.544	0.317	0.475	0.998	0.946	0.951	0.995	0.602
Compound_748	O=C1CCC2(C(=C1O)CCC1C2CCC2(C1CCC2(C)O)C)C	0.963	1.0	0.009	0.748	0.714	0.874	0.028	0.486	0.058	0.895	0.055
Compound_749	C=C1CCC(=CC1)C(C)C	0.955	0.268	0.612	0.631	0.256	0.029	0.931	0.986	0.882	0.995	0.843
Compound_750	N#[N+]c1ccc(cc1)N(C)C	0.974	0.362	0.96	0.575	0.141	0.679	0.981	0.839	0.958	0.98	0.687
Compound_751	C1CC=COC1C=O	0.542	0.123	0.177	0.605	0.073	0.359	0.995	0.989	0.521	0.374	0.293
Compound_752	Ic1ccc(cc1)N1[NH2+]C(=NN1c1ccc(cc1)N(=O)=O)c1ccccc1	0.562	0.578	0.379	0.611	0.643	0.706	0.87	0.862	0.439	0.858	0.755
Compound_753	CCC1CN2CCc3c(C2CC1CC1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC	0.338	0.625	0.122	0.639	0.119	0.776	0.207	0.835	0.88	0.09	0.743
Compound_754	CCC1CN2CCC1CC2C(c1ccnc2c1cccc2)O	0.061	0.392	0.366	0.228	0.199	0.297	0.011	0.008	0.345	0.635	0.282
Compound_755	Clc1cccc2c1c(ccc2)S(=O)(=O)O	0.884	0.579	0.968	0.491	0.668	0.574	0.928	0.689	0.466	0.93	0.185
Compound_756	CCCCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N	0.089	0.66	0.394	0.785	0.5	0.936	0.003	0.985	0.845	0.676	0.568
Compound_757	ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC	0.273	0.491	0.938	0.326	0.975	0.827	0.128	0.875	0.803	0.793	0.911
Compound_758	FC(c1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N)(F)F	0.197	0.269	0.081	0.303	0.436	0.619	0.011	0.63	0.198	0.001	0.166
Compound_759	OCCN(C(COc1ccccc1)C)Cc1ccccc1	0.018	0.355	0.442	0.205	0.13	0.661	0.004	0.098	0.136	0.026	0.063
Compound_760	NC(C(=O)O)Cc1c[nH]c2c1cc(F)cc2	0.241	0.425	0.415	0.277	0.338	0.602	0.135	0.085	0.089	0.002	0.1
Compound_761	Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O	0.282	0.589	0.022	0.282	0.053	0.576	0.0	0.011	0.477	0.071	0.106
Compound_762	CSC1OC(CO)C(C(C1O)O)O	0.629	0.31	0.036	0.356	0.11	0.129	0.06	0.114	0.511	0.046	0.046
Compound_763	FC1(F)C(CC1(F)F)[Si](C)(C)C	0.951	0.286	0.557	0.628	0.566	0.632	0.986	0.849	0.453	0.971	0.328
Compound_764	FC(=O)c1ccccc1C(F)(F)F	0.958	0.157	0.698	0.69	0.342	0.126	0.993	0.99	0.38	0.997	0.899
Compound_765	CC(=O)c1ccc(c2c1cccc2)F	0.959	0.656	0.915	0.657	0.072	0.202	0.558	0.881	0.751	0.998	0.912
Compound_766	OCC1OC(Oc2c(N)nc([nH]c2=O)N)C(C(C1O)O)O	0.363	0.486	0.018	0.359	0.19	0.153	0.007	0.218	0.27	0.06	0.475
Compound_767	CCN(CCOc1c(OCCN(CC)CC)cccc1OCCN(CC)CC)CC	0.145	0.346	0.23	0.24	0.256	0.096	0.642	0.025	0.072	0.021	0.098
Compound_768	Cc1ccc(cc1)C(=O)c1ccc(cc1)O	0.904	0.717	0.88	0.784	0.864	0.997	0.895	0.404	0.643	0.636	0.571
Compound_769	COc1ccccc1F	0.942	0.166	0.863	0.688	0.055	0.016	0.98	0.153	0.831	0.989	0.564
Compound_770	Fc1ccc(cc1)c1ccccc1	0.995	0.393	0.912	0.794	0.22	0.098	0.997	0.087	0.959	0.983	0.46
Compound_771	O=C(c1ccccc1)CC(=O)C(F)(F)F	0.961	0.192	0.504	0.687	0.212	0.898	0.975	0.974	0.511	0.4	0.863
Compound_772	Fc1cc(Br)c(cc1Br)F	1.0	0.093	0.898	0.651	0.242	0.649	0.998	0.991	0.992	1.0	0.447
Compound_773	Fc1cc(Br)c(cc1F)F	0.996	0.093	0.898	0.651	0.241	0.181	0.998	0.991	0.832	1.0	0.447
Compound_774	Fc1cc(F)c(cc1F)F	0.98	0.098	0.898	0.651	0.194	0.04	0.997	0.991	0.638	0.999	0.209
Compound_775	O=N(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.967	0.33	0.935	0.725	0.475	0.331	0.998	0.998	0.658	0.889	0.896
Compound_776	N#Cc1cc(ccc1Cl)C(F)(F)F	0.972	0.253	0.911	0.725	0.873	0.227	0.988	0.992	0.794	0.996	0.912
Compound_777	ClC(=O)c1ccc(cc1)C(F)(F)F	0.933	0.141	0.812	0.69	0.208	0.176	0.999	0.993	0.573	0.998	0.873
Compound_778	OC(=O)c1ccc(cc1)OC(F)(F)F	0.465	0.161	0.255	0.367	0.861	0.682	0.938	0.709	0.275	0.091	0.458
Compound_779	Fc1ccc(cc1)Oc1ccc(cc1)F	0.976	0.73	0.861	0.713	0.713	0.377	0.99	0.817	0.957	0.994	0.921
Compound_780	OC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N	0.054	0.241	0.044	0.127	0.012	0.347	0.002	0.094	0.121	0.0	0.014
Compound_781	Oc1ccc2c(c1)OC(=Cc1ccc(c(c1)O)O)C2=O	0.768	0.709	0.567	0.688	0.872	0.518	0.878	0.856	0.316	0.955	0.877
Compound_782	CCCCCCCCC1OC1CCCCCCCC(=O)OCCCC	0.899	0.272	0.099	0.722	0.363	0.144	0.999	0.699	0.529	0.999	0.863
Compound_783	CCCCCCCCCCCCOc1ccc(cc1NC(=N)N)NC(=N)N	0.686	0.482	0.131	0.517	0.414	0.574	0.13	0.934	0.669	0.296	0.529
Compound_784	Cc1ccc2c(c1)Sc1c(S2)cc(cc1)C	0.367	0.548	0.882	0.609	0.65	0.656	0.884	0.204	0.877	0.961	0.61
Compound_785	Nc1ccc2c(c1)sc1c(n2)ccc(=N)c1	0.482	0.67	0.939	0.545	0.55	0.72	0.969	0.973	0.82	0.596	0.849
Compound_786	CCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCC)C)C	0.397	0.02	0.116	0.465	0.068	0.115	0.902	0.956	0.414	0.98	0.299
Compound_787	CCC1C(Cc2c[nH]cn2)COC1=O	0.536	0.352	0.103	0.471	0.132	0.729	0.007	0.549	0.611	0.345	0.524
Compound_788	ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl	0.858	0.107	0.402	0.608	0.341	0.796	0.998	0.884	0.187	0.999	0.99
Compound_789	CCCCCCCC=CC(=O)O	0.952	0.017	0.124	0.317	0.825	0.182	0.989	0.645	0.944	0.978	0.645
Compound_790	CCCCCCCCCCCCF	0.996	0.046	0.309	0.704	0.168	0.034	0.996	0.997	1.0	1.0	0.863
Compound_791	O=C1CCC2(C(=C1)CCC1C2(F)C(O)CC2(C1CCC2(O)C(=O)C)C)C	0.956	1.0	0.037	0.982	0.673	0.898	0.004	0.112	0.078	0.567	0.057
Compound_792	OC(C(F)(F)F)c1ccccc1	0.417	0.111	0.129	0.527	0.185	0.098	0.974	0.167	0.097	0.783	0.733
Compound_793	Fc1ccccc1C(=O)c1ccccc1	0.969	0.422	0.721	0.66	0.161	0.566	0.948	0.825	0.818	0.998	0.941
Compound_794	Cc1cc(ccc1N=Nc1ccc(c(c1)C)N)S(=O)(=O)O	0.68	0.36	0.992	0.445	0.473	0.635	0.898	0.454	0.385	0.065	0.087
Compound_795	CN1CCN(C(C1)C)C	0.08	0.391	0.045	0.089	0.01	0.021	0.001	0.341	0.388	0.024	0.035
Compound_796	CCCCCCCCCCCCSSNC(=O)C(=O)NSSCCCCCCCCCCCC	0.443	0.113	0.374	0.471	0.533	0.591	0.904	0.147	0.419	0.985	0.479
Compound_797	CCCCC(CCC(O)C)CC	0.928	0.074	0.056	0.549	0.058	0.029	0.935	0.391	0.185	0.992	0.651
Compound_798	CN(CC(=O)O)N=Nc1ccc(cc1)C	0.155	0.377	0.892	0.417	0.419	0.155	0.127	0.142	0.294	0.003	0.132
Compound_799	OC1CCC2(C(C1)CCC1=C2CCC2(C1CCC2C(CCC=C(C)C)C)C)C	0.968	0.96	0.021	0.575	0.919	0.88	0.008	0.924	0.335	0.992	0.584
Compound_800	Fc1c(Br)c(F)c(c(c1F)Br)F	0.969	0.093	0.848	0.601	0.379	0.649	0.997	0.911	0.616	1.0	0.447
Compound_801	CC(=O)Nc1ccccc1C(F)(F)F	0.686	0.584	0.854	0.616	0.188	0.08	0.975	0.978	0.691	0.602	0.655
Compound_802	Fc1ccc(c(c1)N(=O)=O)Cl	1.001	0.213	0.833	0.672	0.44	0.132	1.0	0.962	0.697	0.999	0.928
Compound_803	ClCc1ccccc1F	0.957	0.114	0.818	0.663	0.155	0.108	0.999	0.967	0.939	0.998	0.399
Compound_804	OC(=O)C(Cc1cc(Br)c(c(c1)Br)O)N	0.168	0.19	0.024	0.401	0.664	0.796	0.01	0.024	0.258	0.007	0.044
Compound_805	C=CCc1ccccc1	0.852	0.259	0.881	0.656	0.067	0.111	0.999	0.979	0.389	0.996	0.42
Compound_806	CC(C#C)(OC(=O)N)CC	0.449	0.152	0.008	0.287	0.055	0.19	0.012	0.02	0.228	0.004	0.493
Compound_807	Cl[N-]S(=O)(=O)c1ccccc1	0.682	0.402	0.698	0.679	0.051	0.275	0.861	0.864	0.591	0.949	0.569
Compound_808	Nc1cccc2c1C(=O)c1c(C2=O)cccc1N	0.771	0.57	0.961	0.701	0.549	0.72	0.993	0.964	0.828	0.742	1.001
Compound_809	CCCCCC(=O)OCC(=O)C1C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.961	1.0	0.166	0.949	0.663	0.961	0.083	0.141	0.307	0.519	0.051
Compound_810	CC(CC(C(C)C)C)C	0.949	0.062	0.75	0.472	0.071	0.011	0.919	0.563	0.711	0.995	0.681
Compound_811	CCCC(C#CC(CCC)O)O	0.671	0.228	0.079	0.525	0.107	0.884	0.861	0.267	0.499	0.082	0.357
Compound_812	CCC(C(c1ccc(cc1)OC)CC)c1ccc(cc1)OC	0.438	0.657	0.378	0.65	0.753	0.94	0.966	0.045	0.309	0.985	0.943
Compound_813	COC(=O)C1=COC(C2C1CC1N(C2)CCc2c1[nH]c1c2cc(c(c1)OC)OC)C	0.575	0.754	0.112	0.291	0.688	0.677	0.712	0.733	0.545	0.292	0.846
Compound_814	OC(=O)C=CC(=O)NC(=O)N	0.146	0.092	0.007	0.234	0.366	0.088	0.175	0.588	0.591	0.067	0.184
Compound_815	O=C1c2ccccc2C(=O)c2c1cc(c(c2O)O)S(=O)(=O)[O-]	0.736	0.609	0.912	0.547	0.562	0.673	0.572	0.99	0.395	0.544	0.239
Compound_816	CCCCCCCCCCCCNC(=O)C(=C)C	0.377	0.165	0.081	0.363	0.041	0.05	0.37	0.694	0.73	0.932	0.668
Compound_817	SCCCCCCS	0.867	0.181	0.115	0.517	0.17	0.211	0.991	0.319	0.931	0.988	0.7
Compound_818	COCCOCCOCCOCCOCCOCCOCCOC	0.774	0.042	0.368	0.513	0.189	0.514	0.982	0.299	0.746	0.974	0.785
Compound_819	CC1CCCC1C	0.969	0.202	0.294	0.514	0.075	0.033	0.892	0.831	0.765	0.992	0.62
Compound_820	BrCC1CCCO1	0.827	0.175	0.087	0.617	0.144	0.088	0.995	0.993	0.142	0.999	0.954
Compound_821	CC1=CCS(=O)(=O)C1	0.651	0.564	0.424	0.574	0.126	0.013	0.908	0.99	0.731	0.999	0.434
Compound_822	CC1CN2CCN1CC2	0.059	0.369	0.144	0.094	0.007	0.026	0.001	0.594	0.471	0.124	0.196
Compound_823	CC[NH+](C(C=C(c1cccs1)c1cccs1)C)CC	0.26	0.581	0.677	0.505	0.25	0.784	0.931	0.934	0.44	0.977	0.893
Compound_824	CCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCC	0.939	0.011	0.221	0.748	0.135	0.137	0.998	0.597	0.372	0.996	0.871
Compound_825	CCC(C(=O)O)(CC(=O)O)C	0.28	0.02	0.076	0.12	0.074	0.018	0.551	0.229	0.406	0.024	0.151
Compound_826	BrCC(C(Br)C)Br	0.903	0.137	0.504	0.649	0.165	0.039	0.997	0.99	0.693	0.998	0.889
Compound_827	CC[n+]1c(C=CC=c2oc3c(n2CC)cccc3)oc2c1cccc2	0.56	0.635	0.952	0.666	0.193	0.646	0.076	0.91	0.537	0.269	0.611
Compound_828	OCCOP1OCCO1	0.783	0.24	0.073	0.473	0.082	0.055	0.127	0.568	0.161	0.713	0.272
Compound_829	O=S(=O)(c1ccc(cc1)NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c1ccccc1)c1ccc(cc1)NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c1ccccc1	0.207	0.294	0.284	0.437	0.815	0.662	0.737	0.433	0.352	0.557	0.301
Compound_830	OC1COC(C1O)COP(=O)(OP(=O)(OCC1OC(O)C(C(C1O)O)O)O)O	0.497	0.447	0.003	0.379	0.108	0.418	0.065	0.011	0.453	0.602	0.108
Compound_831	COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O)O	0.398	0.781	0.93	0.758	0.62	0.49	0.812	0.992	0.882	0.091	0.94
Compound_832	CC1COCOC1c1ccc2c(c1)OCO2	0.651	0.482	0.95	0.565	0.279	0.284	0.572	0.158	0.372	0.903	0.756
Compound_833	CC(=C)C1CCC2(C(C1)O2)C	0.96	0.315	0.041	0.527	0.609	0.123	0.702	0.912	0.611	0.998	0.921
Compound_834	N=C1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1	0.856	0.732	0.98	0.691	0.807	0.963	0.996	0.99	0.945	0.972	0.966
Compound_835	CCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C	0.968	0.96	0.331	0.746	0.946	0.881	0.015	0.922	0.163	1.0	0.387
Compound_836	NNC(=O)C[N+](C)(C)C	0.035	0.106	0.317	0.392	0.047	0.069	0.002	0.059	0.312	0.008	0.341
Compound_837	CCOC(CC(OC)OC)OC	0.841	0.02	0.468	0.514	0.053	0.082	0.988	0.755	0.344	0.9	0.901
Compound_838	NCCNCC(O)C	0.001	0.137	0.003	0.231	0.007	0.0	0.0	0.003	0.011	0.02	0.056
Compound_839	ClC(=O)CCCCCCCC(=O)Cl	0.992	0.072	0.291	0.671	0.257	0.117	0.999	0.998	0.334	0.997	0.989
Compound_840	ClC(=O)C(C(C(=O)Cl)(F)F)(F)F	0.922	0.071	0.741	0.638	0.517	0.179	0.994	0.99	0.592	0.986	0.997
Compound_841	FC1(F)C(F)(F)C(C1(F)Cl)(F)Cl	0.945	0.191	0.726	0.624	0.745	0.605	0.993	0.629	0.478	0.999	0.669
Compound_842	BrC=C(F)F	0.957	0.401	0.433	0.518	0.33	0.047	0.924	0.991	0.946	1.0	0.905
Compound_843	ClC(=C(Cl)F)Cl	0.937	0.398	0.433	0.535	0.331	0.105	0.934	0.991	0.633	0.999	0.884
Compound_844	FC(=C(F)F)I	0.912	0.546	0.433	0.535	0.453	0.186	0.871	0.991	0.779	0.999	0.794
Compound_845	OC(=O)c1[nH]c(cc(=O)c1)C(=O)O	0.315	0.287	0.033	0.305	0.616	0.219	0.448	0.055	0.41	0.067	0.53
Compound_846	CCN(CCCC(Nc1cc(OC)cc2c1nccc2)C)CC	0.046	0.552	0.584	0.18	0.232	0.899	0.01	0.634	0.606	0.9	0.853
Compound_847	O=C(C(NC(=O)c1ccccc1)CCCNC(=N)N)Nc1ccc(cc1)N(=O)=O	0.455	0.561	0.77	0.437	0.14	0.935	0.042	0.715	0.269	0.613	0.226
Compound_848	CC(S(=O)(=O)[O-])O	0.474	0.088	0.082	0.337	0.022	0.066	0.235	0.436	0.351	0.608	0.171
Compound_849	CC(C=C)(CC)O	0.743	0.062	0.163	0.585	0.237	0.015	0.659	0.959	0.384	0.84	0.735
Compound_850	CCOC(C(C(C(F)(F)F)(F)F)(F)F)O	0.813	0.055	0.287	0.692	0.223	0.134	0.947	0.12	0.078	0.402	0.848
Compound_851	O=C(C(C(F)(F)F)(F)F)OOC(=O)C(C(F)(F)F)(F)F	0.762	0.099	0.602	0.674	0.356	0.097	0.933	0.95	0.27	0.589	0.941
Compound_852	CC[Si](CC)(CC)F	0.927	0.448	0.287	0.631	0.035	0.232	0.936	0.93	0.894	0.999	0.56
Compound_853	FC=C(Cl)F	0.926	0.398	0.433	0.518	0.242	0.023	0.969	0.991	0.929	0.999	0.884
Compound_854	ClC=C(F)F	0.945	0.398	0.433	0.518	0.464	0.038	0.979	0.991	0.929	0.999	0.884
Compound_855	FC(C(F)F)F	0.908	0.085	0.433	0.578	0.245	0.049	0.706	0.984	0.713	1.0	0.855
Compound_856	[O-]S(=O)(=O)CNc1ccc(cc1)S(=O)(=O)N	0.143	0.25	0.003	0.078	0.187	0.321	0.009	0.024	0.189	0.005	0.379
Compound_857	CC1CCC2N(C1)CC1C(C2(C)O)(O)C(O)CC2(C1(O)CC13C2CCC2C3(C)CCC(C2(O1)O)O)O	0.392	0.704	0.01	0.214	0.863	0.68	0.017	0.06	0.378	0.667	0.376
Compound_858	OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)N)ccc1O	0.225	0.21	0.023	0.152	0.567	0.363	0.099	0.011	0.471	0.012	0.225
Compound_859	OC(=O)C(Cc1cccs1)N	0.173	0.337	0.063	0.245	0.106	0.256	0.005	0.046	0.291	0.001	0.048
Compound_860	CCCCCCCCC(OS(=O)(=O)O)CCCCCCCCC(=O)OCCC	0.897	0.04	0.046	0.421	0.18	0.277	0.995	0.498	0.134	0.754	0.332
Compound_861	CCO[Si](OCC)(OCC)CCC#N	0.974	0.107	0.412	0.528	0.246	0.172	0.992	0.921	0.488	0.524	0.795
Compound_862	O=C1ON=C(C1)c1ccccc1	0.539	0.342	0.462	0.548	0.045	0.062	0.989	0.859	0.285	0.016	0.693
Compound_863	OCCc1cccc(n1)CCO	0.08	0.212	0.824	0.393	0.263	0.542	0.725	0.783	0.329	0.001	0.5
Compound_864	C(Cc1ccccc1)Cc1ccccc1	0.597	0.595	0.449	0.554	0.297	0.507	0.989	0.722	0.814	0.996	0.756
Compound_865	CCCCCCC(OC(=O)C)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC(OC(=O)C)CCCCCC)COC(=O)CCCCCCCCCCC(OC(=O)C)CCCCCC	0.957	0.005	0.104	0.761	0.223	0.173	0.998	0.074	0.303	0.982	0.887
Compound_866	CCCCCCC(OC(=O)C)CC=CCCCCCCCC(=O)OCCOC	0.979	0.087	0.308	0.686	0.5	0.12	0.999	0.924	0.465	0.998	0.923
Compound_867	N#CCCC(C(=O)C)(CCC#N)CCC#N	0.957	0.164	0.159	0.488	0.212	0.06	0.232	0.739	0.614	0.683	0.944
Compound_868	CCC(OOOOOOC(CC)C)C	0.849	0.079	0.205	0.46	0.112	0.062	0.996	0.616	0.622	0.992	0.754
Compound_869	C[Si](O[Si](C)(C)C)(O[Si](O[Si](C)(C)C)(C)C)C	0.749	0.069	0.036	0.519	0.328	0.464	0.962	0.702	0.903	0.967	0.543
Compound_870	O=N(=O)c1cc(ccc1Sc1ccccc1)C(F)(F)F	0.889	0.486	0.817	0.789	0.87	0.461	0.999	0.981	0.535	0.98	0.951
Compound_871	OC(=O)C(c1cccc(c1)C(F)(F)F)O	0.032	0.144	0.166	0.442	0.137	0.074	0.84	0.816	0.104	0.06	0.5
Compound_872	[S-]P(=S)(Oc1ccccc1)Oc1ccccc1	0.899	0.575	0.903	0.687	0.661	0.069	0.997	0.733	0.963	0.99	0.915
Compound_873	C1CCC2(CC1)CCN(CC2)Cc1ccccc1	0.37	0.427	0.114	0.158	0.087	0.879	0.03	0.101	0.579	0.25	0.083
Compound_874	OC(=O)C=Cc1ccccc1C(=O)O	0.743	0.191	0.366	0.42	0.118	0.065	0.96	0.209	0.7	0.607	0.544
Compound_875	OC(=O)CC(C(=O)Nc1ccc2c(c1)cccc2)N	0.219	0.581	0.588	0.386	0.306	0.279	0.761	0.43	0.358	0.047	0.5
Compound_876	[O-]CC	0.817	0.108	0.436	0.571	0.021	0.018	0.951	0.446	0.655	0.995	0.917
Compound_877	CCC[Si](Cl)(Cl)Cl	0.886	0.259	0.287	0.673	0.085	0.181	0.997	0.942	0.899	0.998	0.734
Compound_878	ClC(=O)CCCCC(=O)Cl	0.9	0.069	0.291	0.671	0.13	0.093	0.996	0.998	0.355	0.989	0.989
Compound_879	Fc1ccc(cc1)S(=O)(=O)Cl	0.966	0.439	0.697	0.698	0.072	0.105	0.981	0.918	0.714	0.989	0.517
Compound_880	O=N(=O)c1ccc(c(c1)Cl)F	1.001	0.213	0.978	0.654	0.613	0.181	1.0	0.994	0.654	0.999	0.928
Compound_881	Fc1ccc(cc1)Cl	0.986	0.163	0.821	0.595	0.171	0.039	0.999	0.473	0.963	0.998	0.114
Compound_882	CC(F)(C)C	0.886	0.075	0.428	0.624	0.042	0.004	0.978	0.952	0.943	0.998	0.753
Compound_883	C[Si](F)(F)C	0.914	0.218	0.721	0.63	0.309	0.207	0.913	0.905	0.937	0.995	0.641
Compound_884	ClC(C(Cl)(F)F)Cl	0.939	0.068	0.433	0.583	0.443	0.404	0.919	0.883	0.736	0.999	0.931
Compound_885	ClC(=O)C(Cl)(F)F	0.931	0.078	0.407	0.661	0.616	0.127	0.955	0.992	0.896	0.999	0.988
Compound_886	FC(C(Cl)(F)F)F	0.932	0.068	0.433	0.583	0.347	0.059	0.905	0.883	0.569	0.999	0.931
Compound_887	FC(C(Cl)(F)F)I	0.949	0.18	0.433	0.583	0.359	0.259	0.905	0.883	0.672	0.999	0.872
Compound_888	NC(=O)C(Cl)(F)F	0.48	0.085	0.034	0.374	0.365	0.028	0.856	0.284	0.694	0.862	0.836
Compound_889	FC(C(Cl)(F)F)(I)Cl	0.945	0.18	0.433	0.615	0.612	0.309	0.921	0.883	0.723	0.999	0.872
Compound_890	OC(=O)c1ccc(c(c1)C(=O)O)O	0.313	0.167	0.143	0.476	0.28	0.66	0.051	0.547	0.676	0.123	0.123
Compound_891	CC=CC(C)(C)C	0.876	0.035	0.625	0.614	0.14	0.006	0.987	0.968	0.978	0.999	0.787
Compound_892	CC=CCCO	0.74	0.12	0.112	0.516	0.112	0.018	0.958	0.194	0.345	0.228	0.747
Compound_893	CN1CCCC1C	0.362	0.394	0.014	0.047	0.013	0.15	0.017	0.033	0.367	0.052	0.192
Compound_894	BrC(c1ccc(cc1)F)c1ccc(cc1)F	0.897	0.434	0.687	0.634	0.526	0.413	0.997	0.952	0.997	0.999	0.745
Compound_895	OCc1ccccc1C(F)(F)F	0.482	0.157	0.27	0.683	0.179	0.047	0.982	0.863	0.192	0.924	0.857
Compound_896	Clc1ccnc2c1ccc(c2)C(F)(F)F	0.786	0.57	0.928	0.649	0.467	0.201	0.878	0.419	0.867	0.986	0.889
Compound_897	Fc1ccccc1I	0.987	0.146	0.964	0.576	0.155	0.077	0.999	0.959	0.708	0.999	0.346
Compound_898	OC(=O)c1ccc(c(c1)F)C	0.526	0.084	0.095	0.364	0.079	0.063	0.945	0.233	0.456	0.784	0.059
Compound_899	FCc1ccccc1	0.906	0.167	0.828	0.676	0.026	0.016	0.998	0.968	0.923	0.995	0.507
Compound_900	FC(C(Oc1ccccc1)(F)F)F	0.749	0.146	0.913	0.711	0.706	0.139	0.955	0.694	0.511	0.992	0.784
Compound_901	FC(=Cc1ccccc1)C(=O)O	0.888	0.332	0.162	0.426	0.277	0.162	0.996	0.98	0.708	0.63	0.47
Compound_902	CC(=O)Nc1ccc(cc1)F	0.87	0.399	0.852	0.774	0.118	0.094	0.944	0.181	0.868	0.898	0.231
Compound_903	Cc1ccc(cc1)F	0.954	0.156	0.756	0.624	0.02	0.006	0.994	0.79	0.918	0.997	0.039
Compound_904	FC(=O)F	0.899	0.088	0.407	0.641	0.734	0.051	0.672	1.0	0.912	0.999	0.956
Compound_905	FC(Br)(Cl)Cl	0.936	0.068	0.453	0.591	0.731	0.135	0.934	0.979	0.69	1.0	0.953
Compound_906	FC(C(Br)(F)F)Cl	0.948	0.068	0.433	0.583	0.409	0.07	0.975	0.883	0.864	1.0	0.953
Compound_907	FC(=O)C(F)(F)F	0.913	0.076	0.407	0.661	0.298	0.031	0.697	0.992	0.52	0.999	0.974
Compound_908	FC(C(F)(F)F)(Br)F	0.934	0.064	0.433	0.615	0.434	0.053	0.897	0.883	0.18	1.0	0.937
Compound_909	COc1ccc(cc1N=NN(CC(=O)O)C)Cl	0.31	0.484	0.672	0.483	0.424	0.138	0.181	0.028	0.388	0.04	0.214
Compound_910	OCCCCCCCCC=CC	0.973	0.201	0.123	0.542	0.28	0.077	0.951	0.524	0.131	0.655	0.633
Compound_911	FC(C([Si](Cl)(Cl)Cl)(F)F)F	0.91	0.17	0.816	0.617	0.355	0.293	0.886	0.295	0.591	1.0	0.741
Compound_912	C1CNCCOCCNCCO1	0.029	0.11	0.01	0.325	0.041	0.004	0.0	0.009	0.298	0.056	0.526
Compound_913	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC=C2C(=O)C)C)C	1.0	1.0	0.103	0.769	0.895	0.645	0.06	0.559	0.162	0.999	0.401
Compound_914	c1ccc(cc1)C1=NN(N([NH2+]1)c1ccccc1)c1ccccc1	0.465	0.626	0.547	0.509	0.784	0.918	0.861	0.194	0.511	0.585	0.54
Compound_915	Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)[O-])cccc3)cccc2	0.862	0.528	0.955	0.583	0.843	0.729	0.98	0.995	0.471	0.706	0.17
Compound_916	CCC(C(CC)O)O	0.76	0.135	0.086	0.475	0.058	0.059	0.925	0.12	0.237	0.547	0.257
Compound_917	[O-]C(=O)C(P(=O)(O)O)N(C(=N)N)C	0.059	0.13	0.014	0.162	0.292	0.268	0.001	0.009	0.062	0.003	0.187
Compound_918	Nc1ccc2c(c1)cc(cc2)N	0.957	0.81	0.988	0.724	0.322	0.683	0.995	0.988	0.951	0.997	0.993
Compound_919	O=C(c1ccccc1O)Oc1ccc2c(c1)cccc2	0.834	0.783	0.208	0.768	0.967	0.804	0.973	0.415	0.39	0.791	0.794
Compound_920	C=CC(C(C(F)(F)F)(F)F)(F)F	0.932	0.085	0.865	0.701	0.559	0.032	0.997	0.926	0.262	1.0	0.902
Compound_921	[O-]S(=O)(=O)c1ccc2c(c1)CCCC2	0.615	0.417	0.329	0.335	0.661	0.394	0.969	0.812	0.348	0.992	0.148
Compound_922	C1CCCCCCCCCCCCCCC1	0.993	0.103	0.313	0.516	0.214	0.357	0.999	0.863	0.892	1.0	0.767
Compound_923	C1CCCCCCCNCCCC1	0.321	0.081	0.037	0.47	0.035	0.118	0.001	0.03	0.665	0.193	0.525
Compound_924	Cc1sc(nc1C)N1N=C([NH2+]N1c1ccccc1)c1ccccc1	0.609	0.663	0.452	0.506	0.348	0.83	0.737	0.732	0.484	0.578	0.257
Compound_925	C[n+]1c2ccccc2nc2c1cccc2	0.642	0.758	0.698	0.642	0.599	0.564	0.794	0.958	0.653	0.686	0.926
Compound_926	O=C(c1ccccc1)C=CC=Cc1ccccc1	0.882	0.702	0.933	0.742	0.174	0.85	0.993	0.973	0.963	0.998	0.968
Compound_927	CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC	0.85	0.013	0.291	0.604	0.152	0.067	0.999	0.928	0.198	0.962	0.867
Compound_928	Oc1ccc(cc1)C1(OC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)c1ccc(cc1)O	0.893	0.582	0.914	0.63	0.985	0.857	0.965	0.84	0.42	0.98	0.978
Compound_929	CCC1(CC)NCCS1	0.029	0.441	0.016	0.295	0.106	0.02	0.003	0.004	0.385	0.156	0.252
Compound_930	OC1OC(=O)C(=C1Cl)Cl	0.959	0.366	0.07	0.644	0.205	0.253	0.978	0.976	0.952	0.955	0.729
Compound_931	C[Si](c1ccccc1)(C)C	0.949	0.169	0.748	0.568	0.078	0.409	0.999	0.224	0.943	0.979	0.123
Compound_932	OCC1OC(C2(C1(O)C2(C)C)O)n1ccc(=O)[nH]c1=O	0.716	0.566	0.006	0.307	0.539	0.22	0.114	0.019	0.388	0.027	0.763
Compound_933	OC(=O)CC(c1ccccc1)c1ccc(cc1)F	0.665	0.297	0.105	0.242	0.293	0.085	0.997	0.013	0.652	0.271	0.115
Compound_934	Nc1ccc(c(c1)N(=O)=O)F	0.968	0.308	0.96	0.604	0.097	0.188	0.951	0.991	0.753	0.993	0.735
Compound_935	Fc1ccc(c(c1)F)C(=O)C	0.952	0.08	0.685	0.693	0.055	0.096	0.941	0.807	0.703	0.995	0.412
Compound_936	CCCCC(CO[Si](OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC)CC	0.889	0.045	0.166	0.543	0.126	0.28	0.999	0.213	0.624	0.998	0.712
Compound_937	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)F	0.987	0.425	0.89	0.662	0.109	0.191	0.997	0.992	0.813	0.999	0.888
Compound_938	Fc1ccc(c(c1)N(=O)=O)F	1.0	0.213	0.833	0.672	0.307	0.219	0.999	0.962	0.855	0.999	0.905
Compound_939	Fc1ccc(c(c1)N(=O)=O)N	0.997	0.276	0.929	0.677	0.455	0.056	0.972	0.987	0.767	0.999	0.784
Compound_940	Fc1ccc(cc1)C(=O)Nc1ccccc1	0.935	0.618	0.991	0.858	0.191	0.844	0.941	0.937	0.62	0.991	0.797
Compound_941	Fc1ccccc1F	0.988	0.098	0.964	0.576	0.095	0.013	0.998	0.959	0.949	0.999	0.209
Compound_942	Nc1ccc(c(c1)Cl)F	0.966	0.271	0.988	0.625	0.5	0.17	0.998	0.995	0.876	0.992	0.447
Compound_943	Nc1ccc(c(c1)F)Cl	0.97	0.271	0.988	0.625	0.302	0.274	0.998	0.995	0.904	0.992	0.447
Compound_944	Fc1ccc(c(c1)F)F	0.981	0.098	0.849	0.629	0.091	0.017	0.998	0.925	0.832	0.999	0.209
Compound_945	Fc1ccc(c(c1)N)C	0.866	0.228	0.954	0.533	0.077	0.056	0.984	0.944	0.857	0.979	0.177
Compound_946	Fc1cc(F)c(cc1N)F	0.915	0.293	0.97	0.605	0.133	0.104	0.979	0.99	0.739	0.99	0.293
Compound_947	O=N(=O)c1cc(ccc1F)C(F)(F)F	0.995	0.454	0.811	0.747	0.489	0.289	0.999	0.998	0.705	0.965	0.916
Compound_948	FC(c1nc(nc(n1)C(F)(F)F)C(F)(F)F)(F)F	0.851	0.239	0.333	0.593	0.352	0.097	0.112	0.953	0.783	0.531	0.226
Compound_949	OCC1OC(Oc2ccccc2N(=O)=O)C(C(C1O)O)O	0.35	0.574	0.088	0.427	0.697	0.628	0.055	0.443	0.455	0.306	0.71
Compound_950	Fc1cc(F)c(c(c1F)S)F	0.959	0.268	0.861	0.761	0.289	0.201	0.998	0.996	0.613	1.0	0.43
Compound_951	C[Si](Cc1ccccc1)(C)C	0.777	0.247	0.672	0.547	0.057	0.428	0.989	0.673	0.916	0.969	0.103
Compound_952	OC(=O)CC(C(=O)O)NC(=O)N	0.007	0.023	0.004	0.086	0.083	0.004	0.003	0.013	0.347	0.002	0.042
Compound_953	CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN)O	0.712	0.121	0.005	0.463	0.163	0.104	0.165	0.001	0.217	0.013	0.096
Compound_954	CC(ON=O)CC	0.766	0.13	0.206	0.434	0.036	0.036	0.984	0.616	0.645	0.921	0.831
Compound_955	CCC(=CCOC(=O)C)C	0.905	0.064	0.49	0.613	0.339	0.048	0.995	0.995	0.919	0.998	0.974
Compound_956	NCC(OS(=O)(=O)O)C	0.077	0.191	0.007	0.145	0.063	0.111	0.004	0.019	0.091	0.001	0.384
Compound_957	Oc1ccccc1F	0.959	0.145	0.526	0.57	0.241	0.03	0.963	0.875	0.848	0.991	0.736
Compound_958	Brc1ccc(c(c1)F)N	0.966	0.29	0.943	0.658	0.254	0.651	0.994	0.929	0.761	0.993	0.295
Compound_959	Fc1ccc(c(c1)F)O	0.947	0.145	0.354	0.527	0.373	0.035	0.953	0.772	0.731	0.991	0.736
Compound_960	CC[O+](CC)CC	0.845	0.109	0.232	0.5	0.022	0.025	0.962	0.582	0.372	0.995	0.961
Compound_961	CC[S+](CC)CC	0.692	0.176	0.232	0.5	0.107	0.017	0.967	0.582	0.406	0.999	0.913
Compound_962	NNc1cccc(c1)C(F)(F)F	0.857	0.439	0.89	0.729	0.23	0.641	0.968	0.994	0.703	0.347	0.371
Compound_963	O=N(=O)c1ccc(c(c1)F)F	1.002	0.213	0.978	0.654	0.307	0.219	0.999	0.994	0.846	0.999	0.905
Compound_964	O=N(=O)c1ccc(c(c1)F)N	0.989	0.289	0.972	0.708	0.09	0.598	0.986	0.995	0.881	0.995	0.716
Compound_965	Nc1cccc(c1)SC(F)(F)F	0.591	0.27	0.912	0.712	0.351	0.488	0.986	0.911	0.479	0.969	0.673
Compound_966	N#CC(=NNc1ccc(cc1)OC(F)(F)F)C#N	0.785	0.525	0.829	0.734	0.874	0.803	0.374	0.769	0.5	0.553	0.892
Compound_967	FC1CCCCC1	0.966	0.146	0.401	0.638	0.093	0.037	0.984	0.968	0.909	0.999	0.09
Compound_968	Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)ccc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.773	0.423	1.0	0.649	0.775	0.692	0.687	0.987	0.511	0.508	0.207
Compound_969	O=C(C(=O)NN=C1CCCCC1)NN=C1CCCCC1	0.248	0.438	0.521	0.385	0.278	0.329	0.116	0.192	0.371	0.698	0.442
Compound_970	FC(Sc1ccc(cc1)N)(F)F	0.654	0.27	0.92	0.73	0.436	0.301	0.966	0.889	0.489	0.969	0.673
Compound_971	Oc1cccc(c1)F	0.966	0.155	0.738	0.61	0.241	0.03	0.963	0.167	0.538	0.751	0.381
Compound_972	CC(=CC(=O)C(F)(F)F)C(F)(F)F	0.936	0.179	0.721	0.717	0.336	0.016	0.733	0.996	0.543	1.0	0.987
Compound_973	Fc1cc(F)cc(c1)F	0.982	0.169	0.84	0.622	0.064	0.012	0.996	0.93	0.734	0.997	0.076
Compound_974	Fc1cccnc1	0.609	0.236	0.653	0.557	0.036	0.072	0.252	0.306	0.92	0.89	0.056
Compound_975	FC([SiH3])(F)F	0.933	0.065	0.428	0.635	0.762	0.172	0.706	0.935	0.832	1.0	0.899
Compound_976	FC(C(F)(F)F)(Cl)Cl	0.952	0.068	0.433	0.615	0.5	0.167	0.845	0.883	0.485	0.999	0.931
Compound_977	OC(=O)C(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	0.816	0.021	0.481	0.632	0.482	0.038	0.449	0.837	0.297	0.463	0.933
Compound_978	CC(CC(C(=O)NCC(=O)O)N)C	0.001	0.064	0.029	0.261	0.032	0.002	0.0	0.006	0.11	0.002	0.021
Compound_979	CCC(CCl)C	0.945	0.198	0.195	0.622	0.164	0.046	0.994	0.919	0.892	0.997	0.918
Compound_980	CC(=O)OCC(=O)C1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.978	1.0	0.02	0.945	0.64	0.895	0.173	0.007	0.056	0.099	0.063
Compound_981	Oc1cccc2c1C(=O)c1c(C2C2c3cccc(c3C(=O)c3c2cc(cc3O)C(=O)O)O)cc(cc1O)C(=O)O	0.669	0.762	0.62	0.489	0.988	0.961	0.513	0.928	0.668	0.09	0.831
Compound_982	CC(C(F)(F)F)O	0.758	0.092	0.059	0.618	0.137	0.029	0.893	0.102	0.152	0.931	0.912
Compound_983	OCC(=O)C1(O)C(C)CC2C1(C)CCC1C2CC(C2=CC(=O)CCC12C)F	0.982	1.0	0.169	0.911	0.712	0.852	0.008	0.296	0.027	0.016	0.067
Compound_984	OCC(=O)C1CCC2C1(CO)CCC1C2CCC2=CC(=O)CCC12C	0.957	0.97	0.022	0.834	0.703	0.906	0.014	0.066	0.031	0.593	0.064
Compound_985	COc1cc(N=Nc2cc(cc3c2c(cc(c3)S(=O)(=O)O)OS(=O)(=O)c2ccccc2)S(=O)(=O)O)c(cc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)C	0.699	0.435	0.981	0.536	0.748	0.703	0.914	0.413	0.451	0.204	0.233
Compound_986	CCCC(C(C(=O)OCC)C(=O)OCC)C	0.813	0.006	0.356	0.653	0.078	0.035	0.868	0.435	0.359	0.53	0.858
Compound_987	OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1[nH]c(=N)[nH]c2=O	0.432	0.516	0.014	0.306	0.131	0.379	0.001	0.01	0.11	0.036	0.441
Compound_988	Nc1ccc2c(c1)cc(c(c2O)N=Nc1c(O)cc(c2c1ccc(c2)N(=O)=O)S(=O)(=O)O)S(=O)(=O)O	0.733	0.367	1.0	0.652	0.809	0.67	0.821	0.981	0.45	0.24	0.461
Compound_989	CC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2	0.961	0.427	0.108	0.576	0.832	0.158	0.827	0.998	0.722	1.0	0.904
Compound_990	FC(C1=CC(=CC(O1)(C)C(F)(F)F)C(F)(F)F)(F)F	0.747	0.325	0.246	0.72	0.646	0.226	0.845	0.993	0.36	0.986	0.771
Compound_991	O=C1C=CC2(C(=C1)CCC1C2(F)C(O)CC2(C1CCC2(O)C(=O)COS(=O)(=O)C)C)C	0.91	0.99	0.063	1.0	0.409	0.909	0.016	0.011	0.305	0.265	0.416
Compound_992	CCSC(=O)C(F)(F)F	0.789	0.119	0.847	0.722	0.194	0.016	0.95	0.942	0.363	0.998	0.964
Compound_993	COc1c(F)c(F)c(c(c1F)F)F	0.893	0.166	0.744	0.647	0.146	0.04	0.986	0.091	0.578	0.989	0.564
Compound_994	c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2	0.988	0.649	0.974	0.697	0.937	0.898	0.998	0.968	0.953	1.0	0.952
Compound_995	c1ccc2c(c1)c1ccc3c(c1C2)ccc1c3cccc1	0.916	0.725	0.961	0.81	0.905	0.898	0.993	0.995	0.931	0.999	0.935
Compound_996	c1ccc2c(c1)cc1c(c2)ccc2c1cc1ccccc1c2	0.988	0.649	0.974	0.697	0.937	0.898	0.998	0.968	0.958	1.0	0.952
Compound_997	c1ccc2c(c1)cc1c(c2)cc2c(c1)c1ccccc1cc2	0.988	0.649	0.974	0.697	0.937	0.898	0.998	0.968	0.931	1.0	0.952
Compound_998	OC(=O)Cc1ccc(cc1N(=O)=O)N(=O)=O	0.126	0.237	0.203	0.334	0.238	0.082	0.892	0.691	0.546	0.266	0.652
Compound_999	O=C(c1ccc2c(c1)cccc2)c1ccccc1	0.973	0.753	0.927	0.603	0.483	0.941	0.993	0.943	0.883	0.997	0.988
Compound_1000	CCC(=Cc1ccco1)C=O	0.557	0.32	0.367	0.515	0.027	0.222	0.788	0.981	0.573	0.998	0.97