Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCC(C(C=O)C)C	0.826	0.061	0.22	0.487	0.021	0.068	0.988	0.229	0.699	0.995	0.859
Compound_2	O=CCC(CCCC(CC)(O)C)C	0.814	0.076	0.044	0.449	0.112	0.212	0.919	0.497	0.156	0.929	0.595
Compound_3	CCn1ccccc1=CC=Cc1sc2c([n+]1CC)cccc2	0.722	0.74	0.738	0.325	0.398	0.867	0.339	0.703	0.944	0.275	0.614
Compound_4	Nc1ccc2c(c1)[nH][nH]c2=O	0.818	0.409	0.978	0.585	0.149	0.243	0.635	0.484	0.811	0.134	0.768
Compound_5	CC(CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCC(C)C)C	0.848	0.002	0.658	0.693	0.156	0.064	0.996	0.551	0.289	0.99	0.859
Compound_6	CCCCC#CCCC#CCCCCCCOC(=O)C	0.765	0.097	0.182	0.685	0.179	0.882	0.998	0.865	0.762	0.998	0.732
Compound_7	CC(CC(S(=O)(=O)[O-])O)CCC=C(C)C	0.676	0.13	0.146	0.441	0.064	0.112	0.356	0.973	0.352	0.712	0.291
Compound_8	OS(=O)(=O)c1ccc2c(c1)nccc2	0.583	0.376	0.954	0.495	0.648	0.582	0.076	0.687	0.492	0.582	0.284
Compound_9	CCC=CCOC(=O)c1ccccc1	0.653	0.195	0.405	0.607	0.049	0.129	0.993	0.551	0.872	0.996	0.71
Compound_10	OCCCC(C(C)C)(C)C	0.767	0.12	0.282	0.553	0.086	0.053	0.728	0.228	0.085	0.029	0.408
Compound_11	ON=C(c1cc[n+](cc1)C)C#N	0.243	0.334	0.727	0.547	0.099	0.42	0.002	0.889	0.519	0.065	0.789
Compound_12	[O-]C(=O)COc1ccc(cc1S(=O)(=O)[O-])C	0.408	0.547	0.573	0.371	0.162	0.464	0.569	0.941	0.231	0.212	0.161
Compound_13	COC(=O)C(=O)C(C(=O)OC)Cl	0.897	0.092	0.439	0.666	0.072	0.102	0.999	0.999	0.501	0.23	0.839
Compound_14	COCC(CNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)O	0.775	0.689	0.7	0.52	0.687	0.652	0.031	0.29	0.421	0.456	0.536
Compound_15	CCCCN(c1ccc(cc1)N)CCCCS(=O)(=O)O	0.313	0.295	0.102	0.295	0.142	0.512	0.01	0.678	0.255	0.032	0.433
Compound_16	OC(c1ccc(c(c1)Cl)c1ccccc1)c1ccccc1	0.542	0.494	0.9	0.754	0.938	0.846	0.709	0.783	0.297	0.952	0.933
Compound_17	CC(Cc1ccc(c(c1CC(C)C)C)O)C	0.73	0.15	0.622	0.647	0.424	0.568	0.058	0.94	0.546	0.9	0.327
Compound_18	Oc1ccc(cc1N=Nc1ccc2c(c1O)c(Cl)ccc2Cl)S(=O)(=O)N	0.748	0.348	0.028	0.268	0.729	0.664	0.203	0.063	0.503	0.366	0.441
Compound_19	CCCCCCCC(OC(=O)C)C=C	0.985	0.009	0.1	0.668	0.689	0.105	0.997	0.996	0.916	1.0	0.889
Compound_20	OCCOCC#CI	0.415	0.243	0.031	0.546	0.209	0.839	0.891	0.628	0.31	0.81	0.762
Compound_21	ClCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	0.726	0.199	0.037	0.664	0.374	0.42	0.999	0.994	0.067	0.833	0.593
Compound_22	CC=CCC=CC(=O)OC	0.902	0.025	0.225	0.575	0.572	0.116	1.0	0.996	0.938	0.985	0.83
Compound_23	CCOC(=O)C=C(OCC)CCl	0.938	0.191	0.759	0.786	0.544	0.096	0.999	0.994	0.927	0.999	0.968
Compound_24	O=C1c2c(NCCc3ccc(cc3)S(=O)(=O)N)ccc(c2C(=O)c2c1cccc2)NCCc1ccc(cc1)S(=O)(=O)N	0.341	0.338	0.025	0.225	0.825	0.557	0.762	0.055	0.223	0.002	0.093
Compound_25	Nc1ccc(c(n1)N)N=Nc1ccc(c(c1)C)C	0.897	0.808	0.985	0.741	0.363	0.822	0.257	0.806	0.787	0.016	0.233
Compound_26	CC(C1SCC(=N1)C)C	0.288	0.428	0.273	0.523	0.128	0.055	0.246	0.069	0.646	0.616	0.761
Compound_27	O=C(C=Cc1ccccc1)OCC1CCCO1	0.958	0.276	0.215	0.827	0.5	0.435	0.995	0.94	0.558	0.996	0.611
Compound_28	CCOC(=O)C1C2(C1(C)C)C=Cc1c2cccc1	0.785	0.3	0.887	0.695	0.581	0.067	0.908	0.964	0.413	0.992	0.845
Compound_29	NN=c1sc2c(n1C)ccc(c2)S(=O)(=O)[O-]	0.295	0.395	0.51	0.382	0.534	0.59	0.106	0.869	0.267	0.119	0.291
Compound_30	CCCOC(=O)c1ccc(cc1)OC(=O)c1ccc(c(c1)N)C	0.297	0.757	0.97	0.69	0.905	0.936	0.979	0.1	0.458	0.043	0.586
Compound_31	CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CCC#N)(CCO)CC	0.078	0.238	0.006	0.354	0.077	0.188	0.006	0.168	0.375	0.003	0.353
Compound_32	CCCCC(S(=O)(=O)O)C(=O)OC	0.359	0.068	0.054	0.373	0.057	0.136	0.755	0.66	0.401	0.212	0.236
Compound_33	COc1cc(ccc1OC)CC1(C)CN(CCN1C)C(c1ccccc1)c1ccccc1	0.059	0.552	0.109	0.074	0.096	0.826	0.006	0.17	0.192	0.034	0.462
Compound_34	CCCCCCOc1ccc(c2c1cccc2)C#N	0.893	0.674	0.762	0.674	0.824	0.628	0.421	0.981	0.801	0.998	0.99
Compound_35	CCCCCCOc1ccc(c2c1cccc2)Br	0.885	0.686	0.914	0.719	0.654	0.683	0.878	0.959	0.747	1.0	0.991
Compound_36	COC(=O)C(CC=C(C)C)(C=C)C	0.554	0.011	0.434	0.7	0.309	0.01	0.971	1.0	0.511	0.99	0.921
Compound_37	Fc1ccc(cc1)C1CC(=O)c2c1cccc2	0.782	0.681	0.53	0.477	0.268	0.678	0.334	0.736	0.851	0.969	0.958
Compound_38	BrC(C(C1CCC(C(C1)Br)Br)Br)C1CCC(C(C1)Br)Br	0.989	0.182	0.36	0.597	0.592	0.635	0.975	0.95	0.7	1.0	0.407
Compound_39	C=CC(C1C=CCCC1C=O)C	0.867	0.197	0.298	0.596	0.212	0.156	0.879	0.943	0.717	0.999	0.525
Compound_40	ClC(C1CCC2C1CCC2)(Cl)Cl	1.002	0.288	0.179	0.637	0.559	0.602	0.889	0.826	0.206	1.0	0.936
Compound_41	ClC1=C(Cl)C2(C(C1(Cl)C(C2)[Si](Cl)(Cl)Cl)(Cl)Cl)Cl	0.851	0.789	0.607	0.628	0.785	0.576	0.995	0.347	0.132	0.999	0.588
Compound_42	O=C1CCCCC1=Cc1ccco1	0.715	0.4	0.661	0.598	0.033	0.375	0.969	0.982	0.417	0.997	0.887
Compound_43	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCC	0.971	0.009	0.689	0.718	0.438	0.112	0.999	0.956	0.243	1.0	0.942
Compound_44	CC[n+]1c2ccccc2nc2c1cccc2	0.497	0.629	0.802	0.659	0.56	0.556	0.239	0.946	0.596	0.549	0.938
Compound_45	C=C[Si](C=C)(C)C	0.863	0.161	0.765	0.644	0.092	0.236	0.962	0.99	0.904	0.994	0.478
Compound_46	CCCCCCCC=CC(=O)C	1.001	0.037	0.271	0.626	0.415	0.084	0.954	0.636	1.001	1.0	0.944
Compound_47	CCN(c1ccc(c(c1)O)N=Nc1ccc(cn1)Br)CC	0.58	0.717	0.896	0.593	0.532	0.593	0.011	0.943	0.385	0.433	0.267
Compound_48	Clc1sc(c(c1)c1noc(c1C(=O)O)C)Cl	0.387	0.626	0.901	0.487	0.638	0.647	0.7	0.292	0.757	0.294	0.729
Compound_49	CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)(CC(=O)OCCCC)O	0.841	0.034	0.105	0.719	0.319	0.232	0.995	0.777	0.54	0.603	0.693
Compound_50	CC(=O)OCC(=O)C1(O)C(O)CC2C1(C)CC1OC31C2CC(C1=CC(=O)C(=CC31C)Br)F	0.902	1.0	0.023	0.912	0.887	0.739	0.584	0.327	0.182	0.367	0.33
Compound_51	CC(=O)OCC(=O)C1(O)C(O)CC2C1(C)CC=C1C2CC(C2=CC(=O)C(=CC12C)Br)F	0.874	1.0	0.033	0.873	0.853	0.711	0.348	0.513	0.127	0.419	0.188
Compound_52	CCCCCCCCC=CCCCCCCCC1=NCC[N+]1(C)CCO	0.428	0.462	0.092	0.556	0.055	0.517	0.099	0.643	0.935	0.014	0.235
Compound_53	O=C1CCN2C(N1)(C=Cc1ccc(cc1)N(C)C)C(C)(C)c1c2cccc1	0.56	0.624	0.078	0.554	0.572	0.807	0.38	0.802	0.693	0.167	0.067
Compound_54	CCCCCCCCCCCCCOC(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC	0.947	0.047	0.177	0.587	0.161	0.281	0.999	0.93	0.845	0.999	0.494
Compound_55	CCCCCP(c1ccccc1)(c1ccccc1)(c1ccccc1)Br	0.36	0.529	0.692	0.687	0.965	0.805	1.0	0.988	0.971	1.0	0.671
Compound_56	COC(=O)c1ccccc1c1c2ccc(cc2[o+]c2c1ccc(c2)N)N	0.175	0.843	0.989	0.759	0.772	0.644	0.997	0.956	0.869	0.265	0.932
Compound_57	Fc1cccc(c1)c1nnc(o1)c1cccc(c1)F	0.505	0.585	0.942	0.816	0.512	0.59	0.628	0.108	0.663	0.316	0.593
Compound_58	[O-]S(=O)(=O)CCc1cccc[n+]1Cc1ccccc1	0.315	0.468	0.106	0.434	0.043	0.844	0.066	0.464	0.403	0.172	0.455
Compound_59	[O-]S(=O)(=O)CCc1cccc[n+]1Cc1ccccc1C[n+]1ccccc1CCS(=O)(=O)[O-]	0.395	0.467	0.106	0.434	0.131	0.945	0.776	0.464	0.401	0.504	0.447
Compound_60	CCc1ccccc1C(c1ccccc1)C	0.677	0.43	0.882	0.539	0.327	0.163	0.97	0.655	0.529	0.997	0.891
Compound_61	CC(CCC(N=NC(C)(C)C)(O)C)C	0.382	0.062	0.173	0.445	0.021	0.123	0.216	0.479	0.167	0.018	0.153
Compound_62	CCN(c1ccc(cc1)N=NC1=N[N+](C=N1)(C)C)CCOC(=O)c1ccccc1	0.423	0.778	0.966	0.689	0.221	0.759	0.045	0.823	0.329	0.187	0.337
Compound_63	NNC(=O)C(=NNC(=O)C)c1ccccc1	0.062	0.334	0.991	0.356	0.058	0.622	0.966	0.07	0.32	0.125	0.197
Compound_64	FC(=C(F)C)F	0.918	0.405	0.428	0.603	0.213	0.013	0.991	0.994	0.936	1.0	0.787
Compound_65	CCOC(=O)OC1CC(C)CCC1C(C)C	0.928	0.344	0.361	0.482	0.162	0.041	0.796	0.108	0.423	0.991	0.417
Compound_66	NCCNCCNCCC[Si](OC)(OC)OC	0.035	0.107	0.014	0.399	0.02	0.102	0.0	0.044	0.077	0.009	0.189
Compound_67	CCCCCCCCC=CCCCCOC(=O)C	0.983	0.009	0.235	0.728	0.652	0.14	1.0	0.986	0.968	1.0	0.942
Compound_68	CCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCC(=O)OC(C)C	0.921	0.068	0.036	0.416	0.066	0.124	0.999	0.298	0.288	0.995	0.34
Compound_69	CCCCCCCCCCCCCCCCCCNCCC(=O)[O-]	0.175	0.112	0.021	0.358	0.046	0.06	0.197	0.106	0.423	0.345	0.205
Compound_70	CC(CCC1C(=C)C=CCC1(C)C)O	0.975	0.234	0.352	0.667	0.422	0.225	0.413	0.987	0.342	0.984	0.872
Compound_71	CCCCCC=CCCCO	0.882	0.075	0.123	0.558	0.244	0.075	0.886	0.632	0.183	0.979	0.681
Compound_72	CC(OP(Oc1ccccc1)Oc1ccccc1)COCC(OP(Oc1ccccc1)Oc1ccccc1)C	0.848	0.523	0.671	0.673	0.973	0.506	0.983	0.634	0.674	0.98	0.461
Compound_73	CC(C(Cl)(Cl)[SiH3])(C)C	0.941	0.089	0.737	0.634	0.145	0.394	0.99	0.91	0.635	0.997	0.753
Compound_74	O=C1c2ccccc2C(N1c1ccccc1)O	0.577	0.762	0.537	0.391	0.182	0.869	0.345	0.027	0.298	0.904	0.562
Compound_75	ClCCCC(OC)(OC)[SiH3]	0.902	0.046	0.183	0.662	0.142	0.28	1.0	0.994	0.048	0.4	0.95
Compound_76	ClCC(CCl)(Cl)[SiH3]	0.925	0.108	0.132	0.607	0.433	0.386	0.993	0.619	0.926	0.999	0.956
Compound_77	CC1=CCC2C(C1)(C)C(=O)CC(C2)C(=C)C	0.983	0.568	0.359	0.545	0.314	0.076	0.025	0.971	0.419	1.0	0.926
Compound_78	CCCCC(CNC(=O)CC(=O)C)CC	0.13	0.067	0.072	0.26	0.011	0.063	0.001	0.032	0.482	0.448	0.216
Compound_79	N#CC(c1cccc(c1)Oc1ccccc1)C	0.723	0.693	0.675	0.55	0.669	0.237	0.958	0.595	0.458	0.951	0.917
Compound_80	OC(=O)Cc1ccc(cc1)C(F)(F)F	0.06	0.123	0.107	0.395	0.172	0.058	0.996	0.959	0.245	0.031	0.152
Compound_81	NC(=O)c1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)C(=O)N	0.539	0.66	0.716	0.305	0.272	0.432	0.994	0.011	0.899	0.03	0.967
Compound_82	CCCC(=O)C=CC=C(CCC=C(C)C)C	0.872	0.039	0.918	0.627	0.167	0.037	0.41	0.881	0.827	0.998	0.973
Compound_83	CCSC(=O)OC(=O)OC(C)(C)C	0.526	0.058	0.158	0.547	0.168	0.07	0.982	0.18	0.251	0.416	0.434
Compound_84	Oc1ccc(cc1C1CCCC1)O	0.821	0.259	0.485	0.68	0.656	0.101	0.795	0.949	0.442	0.659	0.584
Compound_85	Clc1c(cccc1Cl)Cc1ccccc1	0.752	0.388	0.904	0.587	0.541	0.499	0.985	0.996	0.827	0.999	0.836
Compound_86	CC(Oc1[nH]cnc2c1ncn2)C	0.606	0.575	0.649	0.427	0.279	0.175	0.019	0.866	0.946	0.299	0.263
Compound_87	CC1=NN(C(=O)C1N=Nc1ccc(c(c1)C)C(c1ccc(cc1C)N=NC1C(=NN(C1=O)c1ccccc1)C)c1ccccc1)c1ccccc1	0.554	0.666	0.988	0.706	0.736	0.72	0.994	0.695	0.406	0.929	0.405
Compound_88	CCC(=Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(c(c2)C)C)C=c1sc2c(n1CC)cc(cc2)C	0.736	0.659	0.655	0.608	0.582	0.828	0.946	0.979	0.397	0.515	0.5
Compound_89	NC(=N)NCCCC(C(=O)Nc1ccc(cc1)C(=O)O)NC(=O)c1ccccc1	0.202	0.586	0.272	0.406	0.207	0.824	0.011	0.481	0.376	0.066	0.101
Compound_90	CCCCCCCCC=CCCCCCCCC(=O)NCCS(=O)(=O)[O-]	0.437	0.149	0.025	0.231	0.045	0.347	0.466	0.94	0.394	0.609	0.34
Compound_91	CCC(c1ccc(c2c1cccc2)C)C	0.747	0.568	0.334	0.613	0.147	0.127	0.801	0.956	0.905	1.0	0.878
Compound_92	CC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)Br)C(=O)COC(=O)C	0.932	1.0	0.068	0.997	0.686	0.678	0.09	0.027	0.214	0.378	0.115
Compound_93	CO[Si](O[Si](OC)(OC)C)(OC)C	0.84	0.066	0.511	0.517	0.203	0.317	0.908	0.608	0.885	0.861	0.666
Compound_94	CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(O)(C)C)C)C)C1)C	0.955	0.99	0.006	0.759	0.971	0.93	0.036	0.923	0.579	0.983	0.04
Compound_95	Oc1ccc(cc1)C1(C)CC(c2c1cc(O)cc2)(C)C	0.87	0.671	0.301	0.651	0.983	0.983	0.311	0.889	0.748	0.995	0.941
Compound_96	ON=C1CCCC(=NO)C1=O	0.68	0.444	0.883	0.504	0.066	0.156	0.45	0.79	0.439	0.406	0.677
Compound_97	Clc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1cc(Cl)c(cc1Cl)c1cc(Cl)c(cc1Cl)N=NC(C(=O)Nc1ccc(cc1C)Cl)C(=O)C	0.725	0.686	0.998	0.733	0.812	0.828	0.956	0.567	0.456	0.993	0.692
Compound_98	Nc1ccc2c(c1N=Nc1ccccc1S(=O)(=O)Oc1ccc(cc1)C(c1ccc(cc1)OS(=O)(=O)c1ccccc1N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)[O-])(C)C)c(O)cc(c2)S(=O)(=O)[O-]	0.766	0.472	0.951	0.595	0.817	0.744	0.745	0.975	0.432	0.25	0.221
Compound_99	CC1=NN(C(=O)C1C=CC=CC=C1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)O)C)c1ccc(cc1)S(=O)(=O)O	0.652	0.559	0.984	0.484	0.594	0.651	0.056	0.947	0.392	0.44	0.239
Compound_100	CCCCCCCCCCCCCCCCC=C[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.183	0.376	0.339	0.602	0.027	0.756	0.059	0.852	0.517	0.055	0.234
Compound_101	C1CC=C(C1)OC1=CCCC1	0.787	0.335	0.163	0.604	0.341	0.21	0.99	0.9	0.572	0.999	0.941
Compound_102	CN(CCCSSNC(=O)C(=O)NSSCCCN(C)C)C	0.06	0.131	0.003	0.149	0.413	0.39	0.003	0.113	0.151	0.623	0.5
Compound_103	Oc1ccc(cc1)CC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1)C)N	0.421	0.643	0.023	0.276	0.298	0.557	0.041	0.013	0.404	0.077	0.044
Compound_104	CC(=O)OC1(C(C)CC2C1(C)CC(Cl)C1(C2CC(C2=CC(=O)C=CC12C)F)Cl)C(=O)COC(=O)C	0.969	1.0	0.271	0.98	0.937	0.883	0.877	0.179	0.133	0.84	0.101
Compound_105	CC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)COC(=O)C	0.952	1.0	0.127	0.997	0.753	0.932	0.322	0.025	0.148	0.197	0.032
Compound_106	ClCOC(C(Cl)(Cl)F)(F)F	0.962	0.059	0.971	0.609	0.114	0.163	0.934	0.925	0.65	0.996	0.977
Compound_107	N#CCCN(c1ccc(c(c1)C)C=CC1=[N+](C)c2c(C1(C)C)cc(cc2)Cl)CC	0.538	0.671	0.278	0.704	0.834	0.683	0.995	0.967	0.73	0.518	0.748
Compound_108	COC(c1ccccc1)C1OC1	0.312	0.244	0.698	0.514	0.247	0.181	0.832	0.377	0.724	0.882	0.769
Compound_109	O=CC(C=CC1=C(C)CCCC1(C)C)C	0.996	0.189	0.756	0.697	0.391	0.648	0.964	0.95	0.935	0.999	0.789
Compound_110	CCC(=O)OCC(C(C(C)C)OC(=O)CC)(C)C	0.836	0.029	0.132	0.707	0.098	0.022	0.968	0.517	0.185	0.471	0.868
Compound_111	O=N(=O)c1cc(ccc1S)C(F)(F)F	0.977	0.361	0.73	0.744	0.672	0.367	1.0	0.999	0.654	0.951	0.925
Compound_112	COC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)OC	0.809	0.723	0.861	0.628	0.837	0.816	0.994	0.012	0.89	0.11	0.711
Compound_113	C[SiH2]O[SiH2]C	0.799	0.139	0.659	0.506	0.179	0.345	0.917	0.08	0.903	0.999	0.845
Compound_114	CC1=CC(=O)C(O1)C	0.639	0.28	0.597	0.579	0.026	0.052	0.968	0.94	0.575	0.986	0.538
Compound_115	SC1CCOC1C	0.537	0.335	0.005	0.466	0.075	0.288	0.993	0.035	0.682	0.496	0.491
Compound_116	COc1nc(OOC(C)(C)C)nc(n1)OC	0.789	0.32	0.558	0.531	0.052	0.12	0.365	0.823	0.78	0.37	0.184
Compound_117	Oc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2N=Nc1ccc(cc1N)O)S(=O)(=O)O	0.654	0.418	0.999	0.716	0.761	0.692	0.923	0.997	0.46	0.352	0.143
Compound_118	CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.108	0.388	0.138	0.574	0.018	0.646	0.059	0.124	0.483	0.035	0.124
Compound_119	CCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.097	0.388	0.138	0.574	0.018	0.646	0.059	0.124	0.483	0.035	0.124
Compound_120	CCCCCCCCCCCCCCCCCC(=O)OCCN(CCN(CC[N+](CCN(C(=O)CCCCCCCCCCCCCCCCC)CCO)(CCO)C)CCO)CCO	0.154	0.175	0.057	0.38	0.068	0.388	0.113	0.082	0.156	0.007	0.243
Compound_121	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-]	0.674	0.507	1.001	0.614	0.81	0.701	0.827	0.994	0.438	0.182	0.268
Compound_122	Cc1cc2CCC(c2cc1O)(C)C	0.783	0.503	0.851	0.633	0.6	0.966	0.008	0.9	0.789	0.975	0.768
Compound_123	Oc1ccc2c(c1C)C(C)(C)CC2	0.757	0.503	0.561	0.622	0.683	0.944	0.016	0.881	0.722	0.975	0.768
Compound_124	COc1cccc(c1)C(S(=O)(=O)[O-])O	0.279	0.328	0.503	0.501	0.047	0.146	0.442	0.276	0.241	0.241	0.181
Compound_125	COCCOCCOc1ccc(cc1)N	0.384	0.475	0.952	0.643	0.632	0.866	0.828	0.863	0.783	0.527	0.505
Compound_126	ClC(=O)OC1CCCCCCCCCCC1	0.943	0.137	0.131	0.6	0.238	0.143	0.993	0.998	0.528	0.998	0.5
Compound_127	O=Cc1cc(Cl)c(c(c1)C(C)(C)C)O	0.713	0.213	0.301	0.583	0.794	0.828	0.843	0.895	0.844	0.98	0.65
Compound_128	CCCCCCCCCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C	0.239	0.378	0.014	0.331	-0.0	0.428	0.571	0.109	0.424	0.018	0.101
Compound_129	OCCC1OC1CC	0.799	0.313	0.081	0.463	0.129	0.115	0.455	0.235	0.088	0.83	0.757
Compound_130	OCCN(c1ccc(c(c1)C)N=Nc1cc(Cl)ccc1Cl)CC	0.68	0.52	0.847	0.548	0.482	0.717	0.702	0.521	0.341	0.528	0.372
Compound_131	Clc1cc(NC(=O)c2cc3ccccc3c(c2O)N=Nc2cc(ccc2Cl)C(F)(F)F)c(cc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(F)(F)F)Cl	0.887	0.689	0.984	0.753	0.883	0.703	0.92	0.995	0.46	0.956	0.918
Compound_132	CC[n+]1c(C=CC=c2cc(C)n(c3c2cccc3)CC)cc(c2c1cccc2)C	0.688	0.714	0.701	0.685	0.696	0.769	0.02	0.96	0.578	0.813	0.794
Compound_133	CC(N(C)C)CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl	0.528	0.569	0.306	0.208	0.654	0.647	0.337	0.126	0.377	0.602	0.356
Compound_134	BrCc1ccc(cc1)C(=O)C(=O)c1ccccc1	0.46	0.54	0.815	0.692	0.384	0.944	0.975	0.971	0.311	0.914	0.991
Compound_135	COCN1C(=O)N(C(C1O)OC)CO	0.063	0.363	0.006	0.28	0.05	0.026	0.002	0.202	0.285	0.034	0.308
Compound_136	CC(COCC(P(C(COCC(OP(OC(COCC(O)C)C)OC(COCC(O)C)C)C)C)C(COCC(OP(OC(COCC(O)C)C)OC(COCC(O)C)C)C)C)C)O	0.496	0.136	0.006	0.474	0.957	0.572	0.756	0.164	0.261	0.814	0.293
Compound_137	CCCCCCC1COCCOCCOCCOCCO1	0.952	0.169	0.079	0.621	0.182	0.435	0.999	0.894	0.777	0.998	0.842
Compound_138	SCCNC(=O)OCc1ccc(cc1)N(=O)=O	0.384	0.346	0.484	0.292	0.234	0.711	0.014	0.514	0.55	0.418	0.265
Compound_139	CNC1CCCCNC1=O	0.041	0.325	0.014	0.258	0.044	0.037	0.001	0.023	0.43	0.004	0.186
Compound_140	N#[N+]c1ccc(c(c1)Cl)N1CCOCC1	0.705	0.509	0.779	0.607	0.423	0.513	0.486	0.927	0.667	0.19	0.5
Compound_141	O=C1CC(OC1(C)SCc1ccco1)(C)C(=O)C	0.622	0.479	0.007	0.447	0.133	0.506	0.952	0.862	0.34	0.386	0.971
Compound_142	ClCCCC(CNC(=O)c1cc(ccc1OC)S(=O)(=O)N)Cl	0.172	0.275	0.045	0.129	0.145	0.407	0.054	0.063	0.072	0.005	0.155
Compound_143	COc1cc(OC)c(c(c1)S(=O)(=O)CCOS(=O)(=O)O)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O	0.582	0.584	0.424	0.464	0.713	0.661	0.928	0.681	0.398	0.285	0.328
Compound_144	CCC(=Cc1cccc(c1)N)C(=O)O	0.549	0.429	0.203	0.223	0.211	0.138	0.961	0.02	0.348	0.024	0.627
Compound_145	CC1CC2CC3C1C(C2(C)C)(O)CC3	0.917	0.937	0.048	0.435	0.693	0.427	0.018	0.275	0.373	0.989	0.407
Compound_146	CCOC(=O)C(CBr)C	0.768	0.044	0.507	0.723	0.168	0.033	0.993	0.969	0.317	0.998	0.934
Compound_147	CON=C(c1ccco1)C(=O)Cl	0.271	0.289	0.574	0.586	0.073	0.512	0.822	0.986	0.468	0.913	0.939
Compound_148	Fc1cccc(c1C(=O)c1ccccc1)F	0.955	0.422	0.939	0.651	0.265	0.606	0.953	0.826	0.657	0.998	0.941
Compound_149	CCCCC(=O)OCC(=O)C1C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.952	1.0	0.116	0.995	0.768	0.959	0.337	0.022	0.384	0.519	0.051
Compound_150	CCCCCCCCC=CCCCCCCCCNC(=O)C(S(=O)(=O)[O-])CC(=O)[O-]	0.491	0.099	0.049	0.269	0.122	0.223	0.326	0.867	0.41	0.372	0.349
Compound_151	CCOS(=O)(=O)c1ccccc1C	0.65	0.455	0.787	0.611	0.24	0.293	0.993	0.231	0.282	0.936	0.089
Compound_152	CC(=O)OC1(C(C)CC2C1(C)CC1OC31C2CC(C1=CC(=O)C=CC31C)F)C(=O)COC(=O)C	0.957	0.99	0.182	0.964	0.931	0.865	0.09	0.811	0.166	0.898	0.235
Compound_153	C[N+]1=C(SCC1)C=CNc1ccccc1	0.172	0.441	0.892	0.548	0.183	0.134	0.006	0.562	0.702	0.088	0.392
Compound_154	CCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2(C)O)C)C1)C	0.947	0.99	0.006	0.801	0.979	0.911	0.036	0.915	0.18	0.993	0.174
Compound_155	CC(=O)OCC(=O)C1=CCC2C1(C)CC=C1C2CC(C2=CC(=O)C(=CC12C)Br)F	0.888	0.99	0.056	0.844	0.844	0.659	0.556	0.911	0.149	0.966	0.229
Compound_156	CCC1(C)CC(c2c1cccc2)(C)C	0.787	0.309	0.465	0.543	0.225	0.232	0.486	0.61	0.71	0.999	0.655
Compound_157	CCOC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.73	0.295	0.74	0.738	0.701	0.208	0.996	0.995	0.259	0.996	0.862
Compound_158	CC1OC(=O)C(C1)(Cl)Cl	0.867	0.238	0.378	0.715	0.099	0.398	0.999	0.835	0.495	0.939	0.523
Compound_159	CC1CC(N)CC(C1)(C)C	0.158	0.15	0.056	0.282	0.027	0.098	0.001	0.008	0.681	0.05	0.056
Compound_160	O=C1NCC(C(N1)C(C)C)(C)C	0.06	0.317	0.225	0.282	0.018	0.067	0.0	0.116	0.567	0.09	0.038
Compound_161	COC(=O)c1cccn(=O)c1	0.185	0.26	0.865	0.463	0.016	0.023	0.107	0.012	0.126	0.099	0.683
Compound_162	COc1cc([N+]#N)c(cc1N(Cc1ccccc1)C)Cl	0.598	0.766	0.457	0.55	0.341	0.399	0.177	0.044	0.802	0.961	0.862
Compound_163	CC[n+]1c2ccc(cc2n(c1C)CCN1CCOCC1)Cl	0.223	0.395	0.238	0.222	0.256	0.332	0.061	0.319	0.329	0.737	0.109
Compound_164	CCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)C	0.578	0.253	0.407	0.73	0.771	0.826	0.994	0.98	0.897	0.993	0.537
Compound_165	OCCC=CCCC=CCC	0.626	0.071	0.071	0.51	0.237	0.041	0.832	0.17	0.349	0.981	0.79
Compound_166	Brc1c(C)cccc1F	0.963	0.081	0.918	0.633	0.107	0.58	0.996	0.933	0.797	0.999	0.303
Compound_167	CCCCCCCC(CCCCCCCCC(CCCCCCC)N)N	0.321	0.024	0.1	0.412	0.044	0.349	0.16	0.073	0.932	0.866	0.128
Compound_168	Cn1c(=O)n(C)c2c(c1=O)n(cn2)C(=O)C	0.075	0.25	0.067	0.236	0.117	0.209	0.001	0.036	0.683	0.009	0.114
Compound_169	CCOC(OCC)CCCN1CCCCC1=O	0.318	0.377	0.437	0.485	0.009	0.185	0.064	0.227	0.11	0.181	0.069
Compound_170	C=CCOCC1COC(O1)(Cn1cncc1)c1ccc(cc1Cl)Cl	0.244	0.646	0.948	0.892	0.801	0.855	0.028	0.936	0.359	0.942	0.551
Compound_171	BrCCNC(=O)c1ccccc1N(=O)=O	0.59	0.254	0.543	0.41	0.134	0.41	0.006	0.995	0.453	0.199	0.207
Compound_172	O=C(OC(C)(C)C)NC(C(=O)O)Cc1ncn(c1)S(=O)(=O)c1ccc(cc1)C	0.267	0.396	0.093	0.236	0.262	0.499	0.186	0.147	0.357	0.494	0.344
Compound_173	CCCCCCCCCCCCC=C(S(=O)(=O)O)S(=O)(=O)O	0.96	0.183	0.085	0.36	0.478	0.287	0.989	0.727	0.667	0.948	0.281
Compound_174	OCCOCCOc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(OCCOCCO)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.876	0.448	0.963	0.435	0.801	0.745	0.602	0.676	0.427	0.04	0.779
Compound_175	OC(=O)c1cc(ccc1O)S(=O)(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.286	0.365	0.315	0.371	0.681	0.663	0.936	0.246	0.433	0.242	0.561
Compound_176	CCCCCCCCCCCCCCCCCC(=O)NCCNCCC[Si](OC)(OC)OC	0.15	0.126	0.006	0.277	0.013	0.216	0.114	0.207	0.343	0.007	0.223
Compound_177	[O-]S(=O)OCC[N+](C)(C)C	0.111	0.347	0.023	0.365	0.013	0.014	0.069	0.182	0.036	0.103	0.481
Compound_178	OCC(COCCOCC(CO)O)O	0.702	0.248	0.039	0.402	0.168	0.317	0.073	0.002	0.344	0.787	0.203
Compound_179	COC(N1CCCCCC1)OC	0.19	0.292	0.049	0.088	0.143	0.283	0.022	0.188	0.511	0.336	0.326
Compound_180	CCCCCCOc1ccc(cc1)CCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.909	0.97	0.666	0.784	0.979	0.996	0.38	0.848	0.39	0.999	0.67
Compound_181	OCCC1CCC(C1(C)C)C	0.919	0.333	0.132	0.452	0.257	0.227	0.273	0.196	0.145	0.306	0.632
Compound_182	CC1CCC(CC1)OC(=O)C(=C)C	0.979	0.346	0.029	0.456	0.489	0.101	0.947	0.821	0.772	1.0	0.586
Compound_183	Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)cccc2S(=O)(=O)O	0.448	0.445	0.752	0.378	0.725	0.669	0.665	0.88	0.399	0.029	0.332
Compound_184	CCCCCCCCCCCCOC(=O)CN	0.469	0.063	0.029	0.535	0.084	0.008	0.007	0.012	0.561	0.341	0.189
Compound_185	CCc1ncsc1C	0.667	0.527	0.428	0.426	0.053	0.627	0.743	0.366	0.86	0.642	0.773
Compound_186	O=C(N1CCCC1)Nc1cccc(c1C)NC(=O)N1CCCC1	0.505	0.315	0.675	0.487	0.347	0.252	0.34	0.583	0.497	0.009	0.087
Compound_187	ClCCC1CCCC[NH2+]1	0.112	0.097	0.267	0.504	0.058	0.208	0.002	0.862	0.536	0.05	0.086
Compound_188	OC1CC2C(C1(O)O)C1CC2CC1	0.854	0.347	0.068	0.367	0.734	0.729	0.253	0.058	0.298	0.82	0.09
Compound_189	O=CNC(C(Cl)(Cl)Cl)N1CCOCC1	0.114	0.209	0.053	0.21	0.151	0.201	0.001	0.889	0.298	0.66	0.245
Compound_190	CCCCCCCCCCCC(=O)c1ccc(c(c1)NC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)N(c2cc(cc(c2)C(=O)OC)C(=O)OC)CC)c2c(c1O)cccc2)C	0.734	0.739	0.552	0.563	0.846	0.724	0.926	0.59	0.411	0.968	0.26
Compound_191	Cc1ccc(nc1)Cc1ccccc1	0.218	0.568	0.843	0.535	0.071	0.63	0.001	0.83	0.376	0.16	0.69
Compound_192	Clc1ccc(c(c1)I)N	0.86	0.237	0.943	0.658	0.351	0.333	0.998	0.929	0.741	0.992	0.483
Compound_193	CC(C(Cc1ccccc1)(C)C)O	0.591	0.09	0.136	0.525	0.084	0.194	0.595	0.566	0.455	0.291	0.151
Compound_194	CN(c1ccc(cc1)C1(OC(=O)c2c1cccc2)N(c1ccccc1)c1ccccc1)C	0.764	0.673	0.979	0.53	0.954	0.931	0.999	0.129	0.483	0.159	0.561
Compound_195	COc1cc(N)c(cc1C(=O)O)N	0.145	0.371	0.253	0.214	0.437	0.186	0.287	0.018	0.349	0.073	0.52
Compound_196	OC(C(Cl)(F)F)O	0.869	0.06	0.135	0.579	0.059	0.053	0.852	0.063	0.686	0.227	0.962
Compound_197	CCC(OP(=O)(OC(CC)Br)OC(Cl)C)Br	0.892	0.245	0.463	0.647	0.449	0.21	0.999	0.998	0.492	0.967	0.859
Compound_198	ONC(=O)C1CCN(CC21OCCO2)C(=O)OC	0.073	0.488	0.495	0.351	0.109	0.112	0.084	0.326	0.359	0.031	0.535
Compound_199	Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(N)nc(n2)N)nc(n1)Nc1ccccc1	0.95	0.455	0.968	0.457	0.773	0.75	0.751	0.96	0.494	0.043	0.423
Compound_200	CC[n+]1c(C)oc2c1c1ccccc1cc2	0.325	0.606	0.955	0.672	0.094	0.112	0.532	0.981	0.511	0.826	0.745
Compound_201	N=C(N1CCN2C1=NCC2)NC(=N)N1CCN2C1=NCC2	0.093	0.345	0.412	0.519	0.298	0.663	0.001	0.077	0.442	0.432	0.239
Compound_202	C1CCCCCCC(C1)O[Si](OC1CCCCCCCC1)(OC1CCCCCCCC1)OC1CCCCCCCC1	0.939	0.305	0.119	0.466	0.243	0.567	0.998	0.914	0.44	0.978	0.5
Compound_203	COc1ccc(cc1)CCC(O)C	0.602	0.158	0.092	0.603	0.257	0.648	0.414	0.582	0.175	0.022	0.051
Compound_204	CC(c1ccc(c2c1c(ccc2S(=O)(=O)[O-])C(C)C)S(=O)(=O)[O-])C	0.644	0.575	0.65	0.399	0.673	0.589	0.73	0.904	0.375	0.991	0.168
Compound_205	CC(OCCOC(=O)N)C	0.406	0.135	0.06	0.283	0.067	0.062	0.395	0.012	0.419	0.057	0.086
Compound_206	CC(CC(OCC(CS(=O)(=O)[O-])O)C)C	0.422	0.131	0.126	0.414	0.059	0.196	0.394	0.547	0.369	0.703	0.288
Compound_207	CCC(C1CCC(CC1)C(C)(C)C)O	0.929	0.151	0.035	0.45	0.184	0.07	0.384	0.396	0.442	0.952	0.545
Compound_208	CCCCCCC(OC(=O)C(=C)C)C	0.992	0.025	0.047	0.605	0.459	0.049	0.995	0.727	0.873	1.0	0.962
Compound_209	ClC(C1NCCO1)(Cl)Cl	0.061	0.262	0.024	0.421	0.048	0.048	0.022	0.036	0.283	0.126	0.406
Compound_210	CCOCCCNC(=O)c1cc2ccccc2c(c1O)N=Nc1ccccc1N(=O)=O	0.65	0.679	0.118	0.457	0.801	0.764	0.742	0.933	0.427	0.65	0.543
Compound_211	CCCCCCCCCCCCCCCCCC1=NCCN1CCNCCNCCN	0.121	0.366	0.027	0.395	0.018	0.423	0.034	0.037	0.543	0.142	0.213
Compound_212	CCCCN(CC(CO)O)CC(CO)O	0.052	0.152	0.041	0.109	0.053	0.05	0.004	0.016	0.232	0.142	0.054
Compound_213	CC(OC(=O)c1ccccc1C(=O)O)COC(=O)C(=C)C	0.792	0.379	0.303	0.485	0.155	0.064	0.891	0.449	0.589	0.913	0.61
Compound_214	CON=C(c1ccco1)C(=O)O	0.115	0.215	0.088	0.243	0.046	0.505	0.356	0.279	0.415	0.552	0.659
Compound_215	CON=C(c1csc(n1)N)C(=O)O	0.172	0.408	0.119	0.217	0.042	0.444	0.394	0.112	0.394	0.165	0.592
Compound_216	OC(=O)C1CSC(N1C(=O)C)c1cccnc1	0.181	0.441	0.108	0.254	0.094	0.064	0.147	0.054	0.043	0.004	0.056
Compound_217	CCC(C=C(CCC=C(C)C)C)O	0.413	0.067	0.5	0.501	0.187	0.028	0.045	0.684	0.405	0.931	0.936
Compound_218	CCCC1CCC(C(C1)OC)OC(=O)C	0.951	0.274	0.03	0.463	0.267	0.073	0.968	0.379	0.644	0.972	0.35
Compound_219	CC1=CC(C)C(C(C1)C(=C)C)C	0.947	0.289	0.426	0.589	0.183	0.017	0.609	0.981	0.896	0.995	0.704
Compound_220	CC1=CC(C(C(C1)C)C(=C)C)C	0.948	0.328	0.426	0.64	0.183	0.017	0.609	0.972	0.883	0.998	0.678
Compound_221	N#CC(=Cc1ccc2c(c1)C(C)CC(N2CCSc1nc2c(s1)cccc2)(C)C)C#N	0.778	0.764	0.233	0.571	0.666	0.705	0.957	0.947	0.608	0.78	0.611
Compound_222	CCCCCCCC1(CCCC1=O)C(=O)OC	0.87	0.459	0.237	0.557	0.193	0.138	0.955	0.866	0.307	0.594	0.885
Compound_223	CCn1c(=CC=Cc2oc3c([n+]2C)cccc3)sc2c1cccc2	0.559	0.669	0.926	0.653	0.624	0.635	0.122	0.91	0.928	0.982	0.61
Compound_224	CCCCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.108	0.388	0.138	0.574	0.018	0.646	0.059	0.124	0.483	0.035	0.124
Compound_225	CCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.108	0.388	0.138	0.574	0.018	0.646	0.059	0.124	0.483	0.035	0.124
Compound_226	CCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.108	0.388	0.138	0.574	0.018	0.646	0.059	0.124	0.483	0.035	0.124
Compound_227	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-]	0.782	0.467	1.001	0.618	0.834	0.722	0.856	0.997	0.472	0.082	0.293
Compound_228	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-]	0.779	0.467	1.001	0.621	0.834	0.724	0.862	0.997	0.463	0.082	0.293
Compound_229	CCOC(=O)C(NCCC(=O)C1CCCCC1)CCCCCCC(=O)OCC	0.126	0.201	0.068	0.389	0.065	0.03	0.107	0.009	0.296	0.084	0.057
Compound_230	Clc1cc(c(c(c1Cl)Cl)Cl)[Si](Cl)(Cl)Cl	0.942	0.339	0.925	0.701	0.254	0.645	0.999	0.997	0.976	1.0	0.54
Compound_231	CC(c1ccc(cc1)C)(C1CC1)O	0.25	0.35	0.156	0.529	0.266	0.121	0.42	0.1	0.493	0.506	0.403
Compound_232	BrC(C(=O)c1ccc(cc1)Cl)CC(=O)O	0.68	0.152	0.536	0.372	0.866	0.749	0.995	0.901	0.386	0.123	0.332
Compound_233	CCCn1cncc1	0.455	0.45	0.372	0.593	0.551	0.313	0.012	0.667	0.807	0.103	0.355
Compound_234	CC(NC(C(=O)c1ccc(cc1)OCc1ccccc1)C)COc1ccccc1	0.119	0.661	0.435	0.462	0.723	0.885	0.138	0.39	0.332	0.053	0.092
Compound_235	CC(COc1ccccc1)N	0.094	0.126	0.527	0.504	0.054	0.087	0.019	0.032	0.614	0.078	0.041
Compound_236	CCCCCCCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCC	0.931	0.291	0.39	0.673	0.548	0.102	0.995	0.989	0.423	1.0	0.716
Compound_237	CCCCCCCCC=CCCCCCCCC1N(CCO)CC[NH+]1CCO	0.136	0.41	0.124	0.31	0.205	0.262	0.013	0.376	0.391	0.162	0.351
Compound_238	CCCCCCCCC=CCCCCCCCC(=O)NCC[N+]1(CC)CCN=C1CCCCCCCC=CCCCCCCCC	0.211	0.453	0.154	0.504	0.02	0.3	0.07	0.239	0.451	0.412	0.225
Compound_239	ClCCc1c(C)nc2n(c1=O)ccc(c2)C	0.209	0.497	0.245	0.547	0.227	0.438	0.021	0.149	0.727	0.151	0.374
Compound_240	CCOC(=O)C(C(=O)OCC)C(=O)NCC1(C)CC(NC(=O)C(C(=O)OCC)C(=O)OCC)CC(C1)(C)C	0.098	0.37	0.216	0.295	0.079	0.436	0.037	0.128	0.329	0.035	0.137
Compound_241	O=Cc1cccn(c1=S)c1ccccc1	0.234	0.55	0.016	0.482	0.202	0.961	0.344	0.006	0.929	0.672	0.753
Compound_242	CCOc1cc([N+]#N)c(cc1N(C(=O)c1ccccc1)C(=O)c1ccccc1)OCC	0.678	0.698	0.843	0.61	0.828	0.607	0.982	0.826	0.393	0.915	0.706
Compound_243	O=C1C=C2C(N1c1ccc(cc1)OCCN1CCOCC1)CCCC2	0.42	0.626	0.504	0.514	0.628	0.891	0.57	0.78	0.408	0.739	0.145
Compound_244	OC(=O)C1CCC(=O)N1Cl	0.013	0.304	0.107	0.456	0.056	0.035	0.227	0.986	0.183	0.073	0.46
Compound_245	Cc1ccc2c(c1)NC(CC2C)(C)C	0.195	0.533	0.755	0.487	0.068	0.143	0.038	0.495	0.539	0.364	0.149
Compound_246	CCCCCCCCCCCCOC(=O)C(N)(C)C	0.346	0.079	0.072	0.585	0.042	0.045	0.872	0.069	0.466	0.275	0.243
Compound_247	CC1CCC(CC1)OC(=O)Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O	0.69	0.574	0.91	0.497	0.755	0.694	0.689	0.887	0.409	0.242	0.449
Compound_248	CCN(CCOC(CS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl)C)CC	0.417	0.599	0.274	0.191	0.674	0.666	0.508	0.121	0.375	0.615	0.296
Compound_249	CCOC(=O)C(NCCC(C1CCCCC1)O)CCCCCCC(=O)OCC	0.089	0.228	0.017	0.368	0.07	0.023	0.01	0.021	0.238	0.041	0.072
Compound_250	CCCCCC=CCC1CCCC1=O	0.961	0.285	0.397	0.625	0.186	0.026	0.828	0.214	0.402	1.0	0.927
Compound_251	CCOC(=O)CC(=NC(c1ccccc1)C(=O)[O-])C	0.337	0.359	0.817	0.495	0.032	0.104	0.632	0.753	0.078	0.255	0.608
Compound_252	Cc1ccc(cc1)c1cc(C)[o+]c(c1)c1ccc(cc1)C	0.231	0.663	0.88	0.749	0.258	0.851	0.952	0.874	0.842	0.975	0.931
Compound_253	Cc1sc2c([n+]1CCCO)cc(cc2)OC	0.576	0.575	0.752	0.697	0.491	0.733	0.078	0.584	0.322	0.012	0.703
Compound_254	CCOC(=O)C(c1ccc(cc1O)O)O	0.134	0.209	0.528	0.545	0.361	0.256	0.086	0.06	0.148	0.666	0.132
Compound_255	CCCCC=CCC(=O)OC	0.84	0.008	0.522	0.646	0.352	0.012	0.997	0.997	0.671	1.0	0.895
Compound_256	CCOC(=O)C(=C(C(=O)OCC)C#N)C#N	0.901	0.263	0.457	0.56	0.614	0.072	0.966	0.835	0.575	0.944	0.975
Compound_257	OCC(C(O)C)CO	0.631	0.118	0.011	0.49	0.025	0.009	0.445	0.05	0.188	0.187	0.249
Compound_258	Clc1ccccc1C(n1cncc1)c1ccc(cc1)c1ccccc1	0.953	0.613	0.976	0.879	0.883	0.97	0.943	0.546	0.59	0.867	0.663
Compound_259	CC[N+](CCOC(=O)C(=C)C)(CC)CC	0.121	0.207	0.232	0.661	0.285	0.011	0.017	0.426	0.383	0.297	0.463
Compound_260	CC(c1c(O)ccc(c1C(CC(C)(C)C)(C)C)O)(CC(C)(C)C)C	0.797	0.095	0.507	0.595	0.778	0.364	0.357	0.94	0.652	0.978	0.306
Compound_261	OCC[n+]1c(C)sc2c1cccc2	0.382	0.453	0.831	0.687	0.206	0.214	0.003	0.728	0.416	0.034	0.573
Compound_262	CCCCCCCCCCCCC(C(=O)OC)Oc1ccc(cc1)N	0.692	0.409	0.474	0.658	0.353	0.585	0.859	0.97	0.463	0.503	0.397
Compound_263	[O-]S(=O)(=O)CCC[n+]1c(ccc2c1cccc2)C=c1sc2c(n1CCCS(=O)(=O)[O-])cccc2	0.646	0.593	0.161	0.55	0.754	0.702	0.663	0.755	0.394	0.05	0.52
Compound_264	CCCCCCCCCCCCCCCCC=CN(CC(O)C)CC(O)C	0.345	0.081	0.085	0.219	0.386	0.51	0.319	0.698	0.539	0.366	0.442
Compound_265	CCCCCCCCCCCCC(C(=O)Nc1ccc(c(c1)NC1=NN(C(=O)C1N=Nc1ccc(c(c1)OC)OC)c1c(Cl)cc(cc1Cl)Cl)Cl)Oc1ccc(c(c1)C(C)(C)C)O	0.721	0.799	0.964	0.645	0.737	0.681	0.968	0.764	0.409	0.914	0.494
Compound_266	CCCCS(=O)(=O)Nc1ccc(c(c1)[N+]#N)OC	0.42	0.513	0.746	0.62	0.128	0.569	0.534	0.379	0.411	0.019	0.533
Compound_267	[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1S(=O)(=O)[O-])C)Cl	0.781	0.554	0.94	0.579	0.748	0.671	0.959	0.904	0.418	0.946	0.222
Compound_268	O=C(OC1CCCCC1)COc1ccc(cc1C)Cl	0.214	0.41	0.743	0.641	0.141	0.177	0.156	0.943	0.511	0.995	0.62
Compound_269	CCCCCCCCCCOC(=O)COc1ccc(cc1C)Cl	0.338	0.253	0.872	0.786	0.14	0.175	0.32	0.982	0.614	0.999	0.616
Compound_270	CCCOc1cncc(n1)C	0.525	0.288	0.37	0.537	0.1	0.1	0.001	0.226	0.671	0.22	0.466
Compound_271	CC(=CCCC(=CC(O)C)C)C	0.401	0.123	0.204	0.493	0.186	0.031	0.045	0.695	0.519	0.61	0.886
Compound_272	O=C(Nc1cccc(c1)N)CC(=O)C	0.492	0.265	0.931	0.609	0.086	0.184	0.544	0.191	0.498	0.039	0.265
Compound_273	N#Cc1c(=O)[nH]c(c(c1C)N=Nc1ccccc1c1onc(n1)c1ccccc1)O	0.527	0.631	0.448	0.533	0.921	0.807	0.217	0.646	0.591	0.014	0.424
Compound_274	CCC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N)CCCNC(=N)N)C)NC(=O)CNC(=O)C(NC(=O)C1CCCN1c1ccc(cc1N(=O)=O)N(=O)=O)CC(C)C)C	0.389	0.394	0.002	0.228	0.591	0.572	0.019	0.067	0.407	0.463	0.35
Compound_275	CCCCCCCCCCCCCCCC(=O)Oc1cc2CC(CCCC(CCCC(CCCC(C)C)C)C)C(Oc2c(c1C)C)C	0.724	0.451	0.864	0.522	0.469	0.346	0.258	0.59	0.151	0.998	0.536
Compound_276	N#CCCn1c(c2ccccc2)c(c2c1cccc2)C=CC1=[N+](C)c2c(C1(C)C)cccn2	0.654	0.657	0.054	0.615	0.641	0.757	0.951	0.873	0.485	0.103	0.375
Compound_277	Oc1ccccc1C=NCC1CCCC1N=Cc1ccccc1O	0.629	0.635	0.299	0.637	0.483	0.708	0.059	0.505	0.246	0.54	0.742
Compound_278	[O-]C(=O)CNc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)NCC(=O)[O-])ccc2cc1S(=O)(=O)O	0.672	0.414	0.998	0.506	0.749	0.682	0.201	0.997	0.386	0.022	0.34
Compound_279	OC1Cc2c(C1)cc(cc2)S(=O)(=O)[O-]	0.126	0.464	0.122	0.354	0.584	0.491	0.639	0.465	0.195	0.387	0.161
Compound_280	CCCCCCCCC(OS(=O)(=O)O)CCCCCCCCC(=O)OCC(C)C	0.897	0.071	0.011	0.398	0.166	0.252	0.997	0.555	0.273	0.826	0.339
Compound_281	CC(c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2)C(=O)O	0.519	0.758	0.021	0.329	0.576	0.833	0.982	0.016	0.577	0.779	0.153
Compound_282	COC(C(C=O)Br)OC	0.726	0.033	0.502	0.575	0.579	0.362	0.999	0.999	0.74	0.76	0.891
Compound_283	COc1ccc2c(c1)c1ccc3c4c1c(o2)ccc4c(=O)n(c3=O)CCS(=O)(=O)[O-]	0.346	0.627	0.961	0.598	0.207	0.918	0.762	0.387	0.41	0.221	0.517
Compound_284	OC1OC2C(C1)C(C(C2)O)C=C(C(CCC1CCCCC1)O)Br	0.952	0.515	0.013	0.697	0.813	0.692	0.693	0.893	0.265	0.97	0.435
Compound_285	[O-]S(=O)(=O)CCCSSc1ccccc1NCCCS(=O)(=O)[O-]	0.337	0.301	0.838	0.404	0.663	0.671	0.024	0.266	0.35	0.019	0.494
Compound_286	CC(CC(C)(C)C)CCOC(=O)C=CC(=O)OCCC(CC(C)(C)C)C	0.959	0.067	0.166	0.661	0.833	0.758	0.992	0.913	0.865	0.997	0.858
Compound_287	O=C1C=CC2=Nc3c(C4(C2=C1)C(=C(C)C(=O)C(=C4C)C)C)cc(cc3)O	0.505	0.757	0.987	0.732	0.995	0.898	0.534	0.998	0.874	0.422	0.683
Compound_288	CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)OCCCCCCCCCCCCCCCCCC)NCCNCCNC(C(=O)OCCCCCCCCCCCCCCCCCC)CC(=O)OCCCCCCCCCCCCCCCCCC	0.112	0.152	0.025	0.427	0.3	0.041	0.029	0.029	0.395	0.218	0.329
Compound_289	Oc1ccccc1c1ccc(=O)[nH]n1	0.236	0.545	0.696	0.59	0.526	0.746	0.555	0.458	0.825	0.015	0.399
Compound_290	CCC(C(=O)Nc1ccc(cc1)N1N=C(CC1=O)N1CCCC1)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.568	0.689	0.965	0.607	0.207	0.83	0.134	0.122	0.417	0.397	0.132
Compound_291	CCC(c1cc(ccc1OC(C(=O)Nc1ccc(cc1)N1N=C(CC1=O)N1CCCC1)CCSc1nnnn1c1ccccc1)C(CC)(C)C)(C)C	0.685	0.659	0.93	0.557	0.582	0.739	0.905	0.227	0.414	0.494	0.292
Compound_292	CN(c1ccc2c(c1)ccc([n+]2C)C)C	0.572	0.805	0.908	0.692	0.239	0.763	0.131	0.977	0.973	0.887	0.863
Compound_293	C[n+]1c(C)oc2c1cc(cc2)c1ccccc1	0.303	0.734	0.96	0.791	0.134	0.225	0.696	0.979	0.843	0.917	0.844
Compound_294	CC(C(C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)O	0.055	0.391	0.019	0.4	0.258	0.089	0.002	0.292	0.312	0.143	0.703
Compound_295	CC1CN=C(C(=N1)C)C	0.47	0.423	0.575	0.51	0.06	0.077	0.02	0.187	0.653	0.025	0.12
Compound_296	Oc1cc2nc(C)c(nc2cc1C)C	0.257	0.778	0.881	0.536	0.741	0.595	0.364	0.917	0.566	0.964	0.98
Compound_297	Nc1cc(C)c(c(c1)N)O	0.394	0.522	0.868	0.487	0.155	0.267	0.912	0.815	0.883	0.539	0.815
Compound_298	O=C1N(N2C(C2c2ccccc2)c2ccccc2)C(=O)c2c1cccc2	0.169	0.611	0.943	0.45	0.892	0.844	0.578	0.29	0.441	0.795	0.761
Compound_299	CCCCCCCCCCCCCC=CCC1CC(=O)N(C1=O)c1ccc2c(c1)[nH][nH]c2=O	0.776	0.511	0.311	0.498	0.432	0.447	0.868	0.35	0.725	0.17	0.373
Compound_300	COC(=O)CCC(C(=O)OC)C	0.625	0.001	0.757	0.552	0.049	0.008	0.988	0.871	0.349	0.143	0.722
Compound_301	OCC(=O)C1(OC(=O)C)C(C)CC2C1(C)CC(OC(=O)C)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.949	1.0	0.076	0.933	0.753	0.932	0.322	0.181	0.142	0.185	0.084
Compound_302	CCCCCCCC[Sn](SCC(=O)OCC(CCCC)CC)(CCCCCCCC)CCCCCCCC	0.7	0.118	0.015	0.663	0.943	0.969	0.999	0.77	0.69	0.997	0.688
Compound_303	Nc1ccc2c(c1)[n+](CCCNCCNCCC[n+]1c(c3ccccc3)c3cc(N)ccc3c3c1cc(N)cc3)c(c1c2ccc(c1)N)c1ccccc1	0.37	0.483	0.097	0.586	0.925	0.825	0.88	0.501	0.562	0.041	0.685
Compound_304	Brc1c(Br)c(Br)c2c(c1Br)C(=O)c1c3c2cc2ccc4c5c2c3c(cc1)cc5c1c(C4=O)cccc1	0.936	0.633	0.982	0.638	0.651	0.46	0.994	0.83	0.431	0.98	0.997
Compound_305	CCOC(=O)CC(c1ccc(cc1)C(CC(=O)OCC)O)O	0.476	0.16	0.192	0.55	0.202	0.105	0.548	0.296	0.213	0.35	0.469
Compound_306	OCCN1c2cc(C)c(cc2C(CC1(C)C)C)N=Nc1ccc(cc1Cl)S(=O)(=O)C	0.473	0.619	0.029	0.489	0.669	0.65	0.196	0.281	0.391	0.247	0.281
Compound_307	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)Nc1cccc(c1)C(=O)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)CC	0.841	0.691	0.986	0.646	0.598	0.813	0.968	0.903	0.41	0.771	0.321
Compound_308	CCCCC(C(=O)OCC(O)C)CC	0.764	0.036	0.036	0.641	0.083	0.043	0.662	0.327	0.166	0.763	0.574
Compound_309	CCC=CCC(O)C	0.781	0.062	0.063	0.543	0.107	0.011	0.877	0.498	0.256	0.971	0.744
Compound_310	BrC1CCC2(CC1Br)COP(=S)(OC2)OP1(=S)OCC2(CO1)CCC(C(C2)Br)Br	0.865	0.572	0.452	0.606	0.642	0.649	0.973	0.996	0.511	0.984	0.733
Compound_311	CC(C1OP(=S)(OCC1(C)C)OP1(=S)OCC(C(O1)C(C)C)(C)C)C	0.749	0.64	0.372	0.526	0.188	0.384	0.992	0.404	0.388	0.937	0.411
Compound_312	Cc1cc(Cl)c(cc1C1=NN(CC1CS(=O)(=O)[O-])c1ccc2c(c1)COC2=O)Cl	0.655	0.592	0.97	0.54	0.385	0.725	0.981	0.902	0.411	0.658	0.449
Compound_313	CCOP(=O)(C(CC1(C)NC(=O)NC1=O)(C)C)OCC	0.159	0.386	0.33	0.288	0.141	0.187	0.014	0.038	0.253	0.637	0.292
Compound_314	CCCCCCC(CC=O)C	0.972	0.023	0.241	0.479	0.056	0.197	0.993	0.66	0.709	1.0	0.936
Compound_315	CCCCC(Nc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)C	0.776	0.769	0.866	0.532	0.685	0.652	0.399	0.72	0.683	0.954	0.613
Compound_316	CC(CC(CCOc1ccc(c(c1)O)C(=O)c1ccccc1)C)C	0.9	0.604	0.983	0.74	0.979	0.972	0.976	0.594	0.413	0.382	0.698
Compound_317	CCC(C(CCOc1ccc(c(c1)O)C(=O)c1ccccc1)C)C	0.9	0.704	0.815	0.777	0.975	0.962	0.981	0.54	0.486	0.882	0.973
Compound_318	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)N)CC	0.06	0.079	0.001	0.071	0.02	0.195	0.118	0.023	0.383	0.122	0.174
Compound_319	OC(=O)C1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)N(=O)=O	0.723	0.694	0.434	0.448	0.212	0.708	0.968	0.271	0.645	0.964	0.597
Compound_320	Fc1ccc(cc1)C1(CCCN2CCC(CC2)Nc2ccccc2N(=O)=O)OCCO1	0.313	0.705	0.302	0.197	0.72	0.568	0.023	0.61	0.422	0.13	0.53
Compound_321	O=C(Nc1ccc(c(c1)C(=O)[O-])N(=O)=O)CCC(C(=O)O)N	0.463	0.206	0.563	0.44	0.047	0.301	0.036	0.713	0.371	0.028	0.121
Compound_322	CCCCN1C=C(CC)C=C(C1CCC)CC	0.559	0.477	0.139	0.253	0.129	0.659	0.637	0.09	0.734	0.694	0.261
Compound_323	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)[O-]	0.962	0.065	0.039	0.475	0.175	0.714	0.999	0.867	0.093	0.994	0.374
Compound_324	Oc1c2cccc(c2c(cc1S(=O)(=O)NC(C)(C)C)N=Nc1ccc(cc1)S(=O)(=O)O)NS(=O)(=O)C	0.292	0.438	0.956	0.441	0.659	0.656	0.129	0.466	0.402	0.965	0.362
Compound_325	COc1ccc(cc1S(=O)(=O)[O-])C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C	0.842	0.612	0.63	0.651	0.461	0.787	0.965	0.991	0.511	0.928	0.373
Compound_326	CC(=O)c1ccccc1NC=CC=Cc1sc2c([n+]1CCC(S(=O)(=O)[O-])C)cc1c(c2)cccc1	0.753	0.658	0.712	0.552	0.617	0.768	0.993	0.991	0.444	0.166	0.447
Compound_327	CC(c1nccn1CCC#N)C	0.176	0.435	0.165	0.536	0.668	0.367	0.009	0.448	0.62	0.011	0.419
Compound_328	CCC1COC(O1)(CBr)c1ccc(cc1Cl)Cl	0.529	0.421	0.773	0.806	0.743	0.783	0.934	0.948	0.396	0.993	0.859
Compound_329	CC(CCCCCCCOC(=O)C(C)(C)C)C	0.923	0.011	0.615	0.618	0.135	0.032	0.995	0.812	0.274	0.968	0.749
Compound_330	O=C(Nc1cc(Cl)cc(c1)Cl)NCC(=O)O	0.552	0.281	0.677	0.714	0.835	0.099	0.03	0.725	0.368	0.005	0.152
Compound_331	CC(c1ccc(cc1)Cl)(C1CC1)O	0.38	0.363	0.595	0.632	0.605	0.231	0.825	0.318	0.377	0.681	0.723
Compound_332	NNc1ccccc1N	0.806	0.463	0.972	0.596	0.23	0.444	0.98	0.983	0.763	0.804	0.364
Compound_333	COC(=O)c1ccc(cc1)OC(C(=O)C(C)(C)C)C(=O)Nc1ccc(cc1Cl)Cl	0.599	0.662	0.973	0.651	0.681	0.814	0.709	0.325	0.426	0.787	0.462
Compound_334	Oc1ccc(cc1)N=Nc1ccc2c(c1)nc([nH]2)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O	0.653	0.378	0.999	0.59	0.724	0.654	0.504	0.883	0.439	0.036	0.369
Compound_335	CC1CCC2(N(C1)C(=O)C)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C	0.759	0.829	0.011	0.723	0.585	0.923	0.018	0.987	0.253	0.706	0.194
Compound_336	OCCc1cccc[n+]1C	0.034	0.253	0.528	0.455	0.023	0.347	0.022	0.886	0.355	0.001	0.298
Compound_337	ClCCC1CCCC[NH+]1C	0.215	0.222	0.267	0.494	0.075	0.208	0.002	0.831	0.56	0.006	0.2
Compound_338	COC(=O)c1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1OC)C(=O)Nc1cc(Cl)ccc1Cl	0.71	0.793	0.979	0.687	0.868	0.712	0.918	0.744	0.412	0.986	0.607
Compound_339	C1NC1C#N	0.094	0.265	0.016	0.302	0.63	0.367	0.001	0.087	0.665	0.469	0.918
Compound_340	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc2c(c1Cc1c(ccc3c1cccc3)OS(=O)(=O)c1cccc3c1C=CC(=N#N)C3=O)cccc2	0.75	0.61	0.867	0.732	0.876	0.845	0.231	0.978	0.432	0.382	0.204
Compound_341	SCS(=O)(=O)[O-]	0.704	0.119	0.075	0.347	0.379	0.299	0.875	0.646	0.565	0.932	0.284
Compound_342	CC(CC(C1C=Nc2c1cccc2)C1C=Nc2c1cccc2)CCCC(O)(C)C	0.43	0.707	0.332	0.527	0.362	0.682	0.845	0.099	0.194	0.805	0.653
Compound_343	CCCCCCCCCCOC(=O)CC(CC(C(=O)OCCCCCCCC)C)(C)C	0.848	0.002	0.663	0.634	0.175	0.109	0.992	0.892	0.37	0.993	0.882
Compound_344	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)(COC(=O)CCCCCCCCCCC)C	0.934	0.011	0.156	0.685	0.135	0.13	0.995	0.712	0.184	0.965	0.924
Compound_345	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(COC(=O)CCCCCCCCC)C	0.934	0.011	0.156	0.685	0.135	0.13	0.995	0.712	0.184	0.965	0.924
Compound_346	CCCCCCCCCCCCCCCCCCCCCC(=O)N(CC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCCCCCCC)CCC#N	0.309	0.547	0.247	0.607	0.064	0.518	0.522	0.112	0.45	0.75	0.427
Compound_347	O=N(=O)C=C1CCCN1CC1CC1	0.227	0.551	0.041	0.152	0.251	0.242	0.021	0.639	0.674	0.585	0.782
Compound_348	C=CC[NH+]1c2nc3ccccc3nc2N(C1C=Cc1c(c2ccccc2)n(c2c1cccc2)OC)CC=C	0.422	0.653	0.85	0.524	0.739	0.795	0.953	0.948	0.236	0.657	0.734
Compound_349	Clc1ccc2c(c1)C(=NCc1n2c(C)nc1C(=O)O)c1ccccc1F	0.583	0.621	0.642	0.511	0.757	0.721	0.851	0.146	0.688	0.047	0.374
Compound_350	OC(=O)CCCC=CCC1C(O)CC(C1C#CC(CCC1CCCCC1)O)O	0.851	0.476	0.097	0.146	0.888	0.821	0.398	0.425	0.401	0.765	0.03
Compound_351	Nc1ccc(cc1)c1ccc2c(c1)nc([nH]2)N	0.412	0.757	0.974	0.743	0.5	0.794	0.731	0.556	0.62	0.937	0.82
Compound_352	CCCCC(=O)OCC(O)C	0.642	0.028	0.056	0.737	0.124	0.054	0.611	0.416	0.22	0.864	0.484
Compound_353	[O-]C(=O)c1ccccc1C(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])O	0.583	0.654	0.125	0.376	0.977	0.976	0.979	0.13	0.385	0.816	0.297
Compound_354	O=C(c1ccc2c(c1)nc(c(n2)Cl)Cl)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.713	0.398	0.961	0.648	0.733	0.7	0.852	0.983	0.431	0.62	0.5
Compound_355	CNCc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.42	0.496	0.82	0.427	0.697	0.648	0.568	0.971	0.364	0.013	0.426
Compound_356	CN(Cc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C	0.462	0.51	0.579	0.316	0.673	0.63	0.895	0.984	0.334	0.07	0.424
Compound_357	CCCCN(c1ccc(cc1)N=Nc1sc2c(n1)ccc(c2)N(=O)=O)CCC#N	0.823	0.584	0.958	0.615	0.266	0.728	0.104	0.954	0.692	0.907	0.728
Compound_358	CCC[Si](OCCOC)(OCCOC)OCCOC	0.899	0.022	0.274	0.573	0.125	0.114	0.993	0.875	0.75	0.926	0.674
Compound_359	COc1cc(N=Nc2cccc(c2)S(=O)(=O)O)c(cc1N=Nc1ccc(cc1)O)OC	0.765	0.404	0.968	0.477	0.747	0.659	0.312	0.066	0.442	0.359	0.162
Compound_360	CCn1c(=Cc2ccc3c([n+]2CC)cccc3)oc2c1cccc2	0.539	0.63	0.686	0.641	0.649	0.756	0.256	0.582	0.81	0.708	0.744
Compound_361	CCn1c(C)cc(c1C)C=CC1Oc2c([NH+]1CC)cccc2	0.505	0.564	0.626	0.475	0.287	0.523	0.007	0.735	0.43	0.991	0.757
Compound_362	OCCSCC(COC(COCC(CSCCO)O)COCC(CSCCO)O)O	0.345	0.149	0.038	0.523	0.685	0.74	0.308	0.218	0.21	0.808	0.647
Compound_363	CCOC(=O)C(=O)OCCC(CCCC(C)C)C	0.918	0.0	0.798	0.612	0.052	0.053	0.993	0.246	0.111	0.993	0.875
Compound_364	OCCn1c(=CC=CC=Cc2sc3c([n+]2CCO)ccc(c3)OC)sc2c1ccc(c2)OC	0.817	0.56	0.856	0.625	0.588	0.857	0.1	0.891	0.741	0.533	0.742
Compound_365	CCC(=Cc1sc2c([n+]1CC)cc(c(c2)OC)C)SC	0.697	0.705	0.671	0.592	0.514	0.812	0.241	0.664	0.816	0.996	0.899
Compound_366	CCCCCCCCCCCCCC(CO)O	0.907	0.227	0.05	0.548	0.123	0.215	0.923	0.035	0.197	0.444	0.219
Compound_367	Cc1cc(N=NC2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)[O-])C)c(c(c1)N(=O)=O)O	0.555	0.534	0.96	0.596	0.678	0.685	0.117	0.988	0.407	0.129	0.406
Compound_368	COc1cc(N=Nc2c(O)c(cc3c2cccc3)C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)c(cc1S(=O)(=O)NC)C	0.609	0.584	0.991	0.53	0.641	0.649	0.685	0.906	0.415	0.612	0.334
Compound_369	CCCCC(CNCCO)CC	0.024	0.106	0.01	0.282	0.012	0.02	0.0	0.062	0.102	0.785	0.05
Compound_370	CCC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)Cl)C=c1oc2c(n1CC)cc(cc2)Cl	0.644	0.622	0.929	0.528	0.59	0.648	0.506	0.971	0.358	0.935	0.544
Compound_371	CCC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)Cl)C=c1oc2c(n1CCC(S(=O)(=O)[O-])C)cc(cc2)c1ccccc1	0.656	0.562	0.756	0.548	0.694	0.665	0.995	0.951	0.362	0.92	0.53
Compound_372	COc1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(s2)C=c1sc2c(n1CCCS(=O)(=O)[O-])cc(cc2)OC	0.663	0.518	0.407	0.604	0.615	0.653	0.023	0.471	0.378	0.024	0.546
Compound_373	CCOC(=Cc1oc2c([n+]1CCC(S(=O)(=O)[O-])C)cc(cc2)c1ccccc1)CC	0.397	0.769	0.89	0.53	0.477	0.647	0.853	0.83	0.35	0.935	0.471
Compound_374	CC(C1CCC(=O)O1)O	0.581	0.214	0.014	0.553	0.103	0.1	0.775	0.253	0.186	0.034	0.037
Compound_375	COC=C(c1ccccc1)C	0.909	0.522	0.689	0.572	0.043	0.216	0.996	0.331	0.902	0.977	0.834
Compound_376	CCCCC(COC(=O)c1cc(ccc1C(=O)OCC(CCCC)CC)C(=O)O)CC	0.841	0.131	0.339	0.26	0.214	0.356	0.919	0.052	0.696	0.916	0.762
Compound_377	CO[Si](CCCOC(=O)C)(OC)OC	0.869	0.043	0.143	0.651	0.147	0.111	0.986	0.907	0.912	0.655	0.608
Compound_378	Clc1ccc2c(c1)C(c1ccccc1)N(CC(=O)N2C)C(=O)N	0.482	0.539	0.22	0.352	0.662	0.869	0.785	0.102	0.561	0.014	0.5
Compound_379	CCCCNCC(CO)O	0.005	0.18	0.007	0.233	0.021	0.004	0.0	0.007	0.286	0.15	0.038
Compound_380	OCC(CN(Cc1ccccc1)C)O	0.011	0.174	0.037	0.029	0.011	0.076	0.004	0.015	0.081	0.005	0.013
Compound_381	OCCCn1c(=CC(=Cc2sc3c([n+]2CCCO)cc(cc3)OC)C)sc2c1cc(OC)cc2	0.743	0.58	0.303	0.654	0.599	0.758	0.163	0.863	0.398	0.369	0.834
Compound_382	COc1ccc(cc1NCC(CO)O)NC(=O)C	0.334	0.408	0.548	0.464	0.091	0.102	0.0	0.021	0.294	0.004	0.037
Compound_383	COc1cc2nc3ccc(cc3[o+]c2cc1N)N(C)C	0.218	0.762	1.0	0.599	0.556	0.54	0.862	0.973	0.892	0.914	0.98
Compound_384	COc1cc([N+]#N)c(cc1N=NC(C(=O)Nc1ccccc1)C(=O)C)OC	0.437	0.75	0.983	0.676	0.442	0.539	0.193	0.334	0.438	0.931	0.648
Compound_385	CCCCCC(S(=O)(=O)OOC(=O)C)C	0.623	0.09	0.192	0.519	0.095	0.128	0.95	0.811	0.423	0.442	0.254
Compound_386	OCC1C(C)CCCC1(C)C	0.919	0.128	0.154	0.558	0.149	0.076	0.739	0.244	0.286	0.102	0.335
Compound_387	[O-]S(=O)(=O)CCCC[n+]1ccc(cc1)Sc1ccccc1	0.3	0.437	0.402	0.478	0.233	0.757	0.341	0.879	0.366	0.057	0.442
Compound_388	CC(OP(O)C)C	0.711	0.159	0.018	0.467	0.192	0.026	0.989	0.469	0.805	0.856	0.738
Compound_389	CCCC1CCC(CC1)C(=O)Oc1ccc(cc1)OCC	0.919	0.555	0.478	0.65	0.854	0.688	0.957	0.89	0.317	0.978	0.477
Compound_390	CO[Si](CCC1CCC=CC1)(OC)OC	0.963	0.244	0.287	0.63	0.321	0.169	0.992	0.752	0.874	0.971	0.616
Compound_391	CCCCC(C=CC(=O)O)CC	0.883	0.018	0.02	0.351	0.736	0.104	0.977	0.371	0.868	0.993	0.8
Compound_392	[O-]S(=O)(=O)c1cc(ccc1c1c2cc3CCCN4c3c(c2[o+]c2c1cc1CCCN3c1c2CCC3)CCC4)S(=O)(=O)[O-]	0.284	0.473	0.236	0.507	0.695	0.669	0.961	0.989	0.404	0.177	0.419
Compound_393	Brc1ccc(cc1)c1ccc(cc1)C1CC(=O)c2c(C1)cccc2	0.777	0.686	0.825	0.639	0.314	0.671	0.987	0.556	0.476	0.992	0.99
Compound_394	Brc1ccc(cc1)c1ccc(cc1)C(Cc1ccccc1)Br	0.751	0.49	0.883	0.745	0.273	0.662	0.999	0.482	0.511	0.988	0.681
Compound_395	OC(=O)C(C(c1ccc(cc1)c1ccc(cc1)Br)Cc1ccccc1)C(=O)O	0.516	0.405	0.418	0.356	0.331	0.664	0.989	0.031	0.428	0.068	0.492
Compound_396	CCOC(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C	0.576	0.656	0.739	0.621	0.971	0.873	0.984	0.894	0.559	0.983	0.858
Compound_397	CCOC(=O)C1=C(C)NC(=C(C1c1cccnc1SC)C(=O)OCC)C	0.676	0.713	0.933	0.582	0.253	0.486	0.007	0.103	0.396	0.088	0.961
Compound_398	Fc1ccc2c(c1)NC(=O)c1c(C2)cccc1	0.842	0.679	0.964	0.722	0.46	0.525	0.961	0.971	0.924	0.969	0.565
Compound_399	COc1cc(OC)c(cc1NC(=O)c1ccccc1)[N+]#N	0.619	0.751	0.916	0.674	0.367	0.499	0.519	0.055	0.712	0.64	0.592
Compound_400	ClCC(OCC(CCl)Cl)CCl	0.849	0.103	0.636	0.648	0.342	0.594	0.996	0.998	0.824	1.0	0.994
Compound_401	CCC(COC(=O)Cc1ccccc1)C	0.357	0.155	0.134	0.581	0.061	0.043	0.978	0.406	0.441	0.933	0.505
Compound_402	CCCCCCCCCCCCCCCCCCN(C(C(=O)[O-])CC(=O)[O-])C(=O)C=CC(=O)[O-]	0.735	0.133	0.332	0.352	0.467	0.309	0.98	0.875	0.432	0.995	0.663
Compound_403	CCCCCCCCCCCCCCCCCC(=O)N(CC[N+]1(CC)CCN=C1CCCCCCCCCCCCCCCCC)CCC#N	0.309	0.547	0.247	0.607	0.064	0.518	0.522	0.112	0.45	0.75	0.427
Compound_404	[O-]C(=O)CCN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-]	0.052	0.142	0.024	0.108	0.077	0.029	0.005	0.624	0.118	0.671	0.855
Compound_405	CCC(=O)OCCS[Sn](SCCOC(=O)CC)(SCCOC(=O)CC)C	0.65	0.059	0.396	0.703	0.939	0.953	0.995	0.77	0.265	0.992	0.718
Compound_406	OC(CS(=O)(=O)[O-])COCC#CCOCC(CS(=O)(=O)[O-])O	0.303	0.137	0.021	0.375	0.196	0.786	0.103	0.122	0.392	0.615	0.418
Compound_407	COc1cc(N=Nc2ccc(cc2N(=O)=O)N(=O)=O)c(cc1NCC(COc1ccccc1)O)NC(=O)C	0.609	0.671	0.413	0.44	0.788	0.57	0.046	0.165	0.439	0.143	0.555
Compound_408	CC[n+]1c(C=CC=CNc2ccccc2)oc2c1cccc2	0.358	0.592	0.982	0.735	0.165	0.213	0.073	0.989	0.554	0.981	0.915
Compound_409	CCCCC(COC(=O)c1ccc(cc1)C(=O)OC)CC	0.807	0.09	0.335	0.547	0.103	0.283	0.965	0.004	0.8	0.898	0.759
Compound_410	CCCCC(C(=O)OCCOCCOCCO)CC	0.802	0.057	0.064	0.656	0.085	0.07	0.446	0.498	0.226	0.792	0.333
Compound_411	COc1ccc(cc1)CC1N(C)CCC2=C1CCCC2	0.408	0.613	0.076	0.147	0.146	0.957	0.002	0.013	0.462	0.165	0.168
Compound_412	COc1ccccc1OC(=O)C(O)C	0.193	0.125	0.133	0.509	0.156	0.005	0.076	0.081	0.252	0.369	0.094
Compound_413	NS(=O)(=O)c1ccccc1n1c(O)c(C=CC=CC=C2C(=O)N(C3CCCCC3)C(=O)N(C2=O)c2ccccc2S(=O)(=O)N)c(=O)n(c1=O)C1CCCCC1	0.68	0.458	0.189	0.38	0.838	0.743	0.073	0.743	0.39	0.001	0.286
Compound_414	CCCOc1ccc(cc1N)C(=O)O	0.125	0.435	0.88	0.35	0.479	0.264	0.919	0.102	0.403	0.004	0.293
Compound_415	ClC(C(C)C)CC(Cl)(Cl)Cl	0.966	0.168	0.308	0.633	0.458	0.777	0.989	0.926	0.092	0.985	0.82
Compound_416	CCCCCCCCC1(C)OC1C(=O)O	0.697	0.412	0.007	0.301	0.294	0.098	0.906	0.192	0.118	0.909	0.57
Compound_417	O=C1c2c(ccc(c2C(=O)c2c1cc(Cl)c(c2)Cl)Nc1c(C)cccc1C)Nc1c(C)cccc1C	0.619	0.78	0.992	0.639	0.844	0.576	0.998	0.994	0.689	0.972	0.996
Compound_418	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-]	0.855	0.531	0.967	0.459	0.848	0.754	0.095	0.976	0.476	0.503	0.175
Compound_419	COc1ccccc1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccc(cc1)O	0.831	0.58	0.99	0.559	0.842	0.735	0.784	0.766	0.504	0.812	0.17
Compound_420	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])ccc1N	0.746	0.54	1.0	0.557	0.601	0.697	0.985	0.993	0.495	0.54	0.206
Compound_421	Nc1ccc2c(c1N=Nc1cccc(c1)S(=O)(=O)O)cc(cc2O)S(=O)(=O)O	0.701	0.351	1.0	0.674	0.761	0.691	0.845	0.925	0.492	0.137	0.408
Compound_422	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)Nc1ccc(c(c1)NC(=O)CC(=O)C(C)(C)C)Cl)CC	0.668	0.763	0.993	0.633	0.509	0.718	0.9	0.825	0.408	0.945	0.456
Compound_423	CCC(=O)Nc1cc2c(cc1N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)C(C)CC(N2CC)(C)C	0.755	0.629	0.035	0.535	0.687	0.652	0.64	0.806	0.511	0.954	0.472
Compound_424	CCCCCCCCCCCCC(C(=O)OC)Oc1ccc(cc1)NC(=O)C	0.392	0.501	0.276	0.589	0.225	0.41	0.719	0.421	0.229	0.419	0.286
Compound_425	CCCCCCCCCCCCCCCCCCN(C(=O)C1(O)CC=C(c2c1cccc2)N)CCCCCCCCCCCCCCCCCC	0.317	0.727	0.037	0.63	0.029	0.705	0.071	0.936	0.406	0.015	0.533
Compound_426	[O-]C(=O)c1cccc(c1)C(=C1C=CC(=O)C(=C1)S(=O)(=O)[O-])c1ccc(c(c1)S(=O)(=O)[O-])O	0.773	0.637	0.859	0.626	0.439	0.769	0.767	0.996	0.415	0.968	0.171
Compound_427	NC(=N)SCCCCCCSC(=N)N	0.251	0.11	0.103	0.543	0.245	0.481	0.005	0.347	0.398	0.86	0.304
Compound_428	CC1(O)CCOC(C1)c1ccccc1	0.545	0.583	0.42	0.546	0.126	0.283	0.306	0.163	0.33	0.225	0.31
Compound_429	CCN(c1ccc2c(c1)OC1(C=C2)Oc2ccccc2C=C1c1ccccc1)CC	0.627	0.715	0.769	0.592	0.855	0.675	0.885	0.975	0.789	0.956	0.935
Compound_430	Cc1sc2c([n+]1CCCCS(=O)(=O)[O-])cccc2	0.607	0.625	0.743	0.546	0.33	0.828	0.793	0.887	0.353	0.228	0.446
Compound_431	CC1CCOC(O1)C=C(C)C	0.907	0.276	0.477	0.615	0.125	0.063	0.903	0.991	0.581	0.825	0.63
Compound_432	CCOC(=O)CP(c1ccccc1)c1ccccc1	0.619	0.609	0.682	0.57	0.945	0.751	0.999	0.876	0.353	0.978	0.846
Compound_433	CCOC(=C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.554	0.618	0.85	0.503	0.936	0.553	0.995	0.595	0.511	0.992	0.769
Compound_434	OCc1cc(C)cc(c1O)C=O	0.261	0.256	0.095	0.554	0.131	0.757	0.057	0.065	0.82	0.085	0.043
Compound_435	CC(=O)OC1(CCC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C(=CC12C)Cl)F)F)C(=O)COC(=O)C	0.96	1.0	0.068	0.952	0.896	0.896	0.614	0.042	0.163	0.158	0.027
Compound_436	CC(=O)OC(C(OC(=O)C)CSC(=O)C)CSC(=O)C	0.594	0.066	0.282	0.633	0.601	0.121	0.993	0.098	0.454	0.952	0.896
Compound_437	O=CC1CCC(C23C41C2CC(C4(C)C)C3)(C)C	0.972	0.556	0.097	0.441	0.45	0.426	0.359	0.413	0.437	0.997	0.462
Compound_438	CC(=O)C1=C2C(C)(C)C3CC2(C(CC1)(C)C)CC3	0.999	0.716	0.412	0.507	0.359	0.314	0.034	0.665	0.676	1.0	0.475
Compound_439	CCCCC(COCC(COCC(CCCC)CC)O)CC	0.915	0.166	0.021	0.523	0.106	0.422	0.904	0.065	0.359	0.835	0.645
Compound_440	CCCCC(COCC(OCC(CCCC)CC)CO)CC	0.878	0.256	0.026	0.522	0.108	0.383	0.904	0.08	0.363	0.781	0.576
Compound_441	CCCCCCCCC=CCCCCCCCC(=O)OCCNCCO	0.195	0.193	0.007	0.542	0.218	0.045	0.08	0.181	0.175	0.39	0.082
Compound_442	CCCCCCCC(c1ccccc1O)(N(=O)=O)N(=O)=O	0.757	0.316	0.525	0.634	0.266	0.766	0.775	0.963	0.904	0.123	0.839
Compound_443	CC(C#C)CCl	0.966	0.178	0.36	0.597	0.154	0.193	0.996	0.957	0.772	0.998	0.825
Compound_444	CCCCCCCCCCCCC=CC=COP(=O)(OC=CC=CCCCCCCCCCCCC)O	0.957	0.068	0.16	0.46	0.64	0.226	0.996	0.748	0.808	0.967	0.646
Compound_445	Brc1ccccc1CCc1ccccc1Br	0.85	0.396	0.742	0.621	0.099	0.73	0.995	0.936	0.611	0.999	0.777
Compound_446	CSCc1cnc(c(c1CNCC)O)C	0.102	0.365	0.023	0.194	0.086	0.334	0.001	0.028	0.384	0.676	0.221
Compound_447	COc1ccc(cc1N=Nc1ccc(cc1)N(C)C)OC	0.925	0.732	0.989	0.703	0.593	0.553	0.664	0.105	0.812	0.977	0.713
Compound_448	C=CCON=C(C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)CCC	0.658	0.516	0.424	0.569	0.171	0.192	0.766	0.979	0.409	0.328	0.75
Compound_449	OC(=O)C(C(C(=O)O)NCc1ccccc1)NCc1ccccc1	0.006	0.442	0.06	0.163	0.116	0.038	0.032	0.005	0.327	0.137	0.477
Compound_450	OCC(COCC(COC(=O)C)O)O	0.71	0.171	0.027	0.522	0.183	0.107	0.19	0.002	0.305	0.683	0.083
Compound_451	CCCCCCCCCCCCCOB(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC	0.903	0.028	0.177	0.587	0.663	0.757	1.0	0.93	0.877	0.999	0.679
Compound_452	CCCCCCCC1CCCOC1=O	0.878	0.284	0.172	0.694	0.072	0.018	0.988	0.64	0.528	0.977	0.373
Compound_453	C=CCCOC(=O)c1ccc(cc1)C(=O)O	0.334	0.219	0.734	0.465	0.126	0.516	0.931	0.894	0.131	0.203	0.65
Compound_454	Fc1ccccc1c1nnc(o1)c1ccccc1	0.466	0.519	0.936	0.817	0.44	0.589	0.728	0.348	0.649	0.161	0.586
Compound_455	Fc1cccc(c1)c1nnc(o1)c1ccccc1	0.505	0.585	0.942	0.816	0.44	0.589	0.728	0.108	0.666	0.316	0.593
Compound_456	Oc1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2	0.308	0.762	0.959	0.71	0.776	0.645	0.916	0.928	0.932	0.64	0.844
Compound_457	OCCN(CCOC(=O)C)CCOC(=O)C	0.022	0.061	0.08	0.187	0.068	0.015	0.004	0.201	0.31	0.102	0.226
Compound_458	CCCCCCCCc1ccccc1OCCOS(=O)(=O)[O-]	0.343	0.469	0.267	0.495	0.184	0.482	0.978	0.971	0.134	0.996	0.339
Compound_459	Nc1ccc(c(c1)N)N=Nc1cccc(c1)N	0.979	0.894	0.995	0.732	0.513	0.898	0.954	0.996	0.94	0.952	0.887
Compound_460	OC(=O)C1C(C(=O)O)N(C(=O)N1Cc1ccccc1)Cc1ccccc1	0.05	0.449	0.049	0.226	0.205	0.134	0.079	0.032	0.321	0.421	0.368
Compound_461	COCCCn1c(O)c(N=Nc2cccc(c2)OC(=O)OCc2ccccc2)c(c(c1=O)C#N)C	0.658	0.589	0.782	0.649	0.956	0.684	0.373	0.92	0.425	0.126	0.604
Compound_462	CC(OC(=O)C(Oc1ccc(cc1Cl)Cl)C)C	0.146	0.137	0.768	0.665	0.123	0.092	0.642	0.742	0.545	0.959	0.118
Compound_463	COc1cc(N=Nc2ccc(cc2N(=O)=O)C)c(cc1[N+]#N)C	0.829	0.831	0.943	0.752	0.777	0.499	0.965	0.871	0.834	0.979	0.968
Compound_464	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N(=O)=O)CC	0.847	0.46	0.786	0.603	0.34	0.932	0.129	0.465	0.26	0.039	0.629
Compound_465	CC(=O)OC1CC2CC1(C)CC2(C)C	0.937	0.536	0.145	0.433	0.645	0.136	0.056	0.507	0.721	0.999	0.441
Compound_466	C=CCc1cc(OC)c(cc1C(C)(C)C)O	0.893	0.34	0.848	0.615	0.67	0.16	0.847	0.995	0.305	0.849	0.389
Compound_467	CC(CCOC(=O)Cc1ccccc1)CCCC(C)C	0.568	0.098	0.787	0.62	0.104	0.06	0.989	0.402	0.247	0.954	0.389
Compound_468	CCOc1ccc(cc1)N=Nc1cc(OC)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.772	0.626	0.967	0.525	0.786	0.686	0.422	0.871	0.301	0.917	0.188
Compound_469	OCCN(c1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccccc1C)CCO	0.645	0.419	0.95	0.494	0.81	0.741	0.299	0.736	0.383	0.062	0.432
Compound_470	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)NCCC[N+](C)(C)C	0.291	0.649	0.006	0.235	0.353	0.548	0.132	0.111	0.353	0.673	0.459
Compound_471	CCCCCCCN1C(=O)COC1=S	0.169	0.485	0.283	0.676	0.007	0.8	0.586	0.21	0.586	0.996	0.458
Compound_472	CCCCCCCCCCCCCC(=O)N(CCO)CCN	0.1	0.082	0.028	0.323	0.016	0.258	0.007	0.014	0.087	0.018	0.2
Compound_473	COC(CCl)O	0.832	0.098	0.1	0.617	0.024	0.036	0.961	0.975	0.833	0.028	0.822
Compound_474	CC12CCCC3(C2(C)CCC2C3(C)O2)CC1	0.953	0.668	0.016	0.53	0.785	0.71	0.109	0.968	0.44	1.0	0.79
Compound_475	CC(=O)OCCN(c1ccc(c(c1)Cl)N=Nc1ccc(cc1)N(=O)=O)CCOC(=O)C	0.915	0.6	0.98	0.7	0.783	0.694	0.928	0.951	0.665	0.976	0.65
Compound_476	COC(OC(c1ccccc1)C)Cc1ccccc1	0.242	0.58	0.829	0.549	0.186	0.838	0.91	0.456	0.43	0.491	0.598
Compound_477	OCCN(c1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccccc1)CCO	0.753	0.339	0.956	0.483	0.821	0.749	0.388	0.822	0.394	0.077	0.524
Compound_478	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)c1ccc(cc1)C	0.302	0.695	0.987	0.619	0.885	0.701	0.998	0.662	0.483	0.755	0.879
Compound_479	CCCCCCCCCCCCCCCCCC[N+](CCC[Si](OCC)(OCC)OCC)(C)C	0.869	0.455	0.122	0.647	0.052	0.238	0.964	0.29	0.727	0.02	0.334
Compound_480	CC(Cc1cccs1)O	0.229	0.344	0.093	0.435	0.114	0.519	0.948	0.377	0.433	0.395	0.077
Compound_481	ClCC[NH+]1CCCCC1C	0.124	0.202	0.269	0.52	0.129	0.088	0.001	0.934	0.504	0.028	0.176
Compound_482	Oc1ccc(cc1C)N=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(c(c1)C)O	0.832	0.429	0.978	0.559	0.874	0.794	0.718	0.974	0.431	0.546	0.106
Compound_483	CC[n+]1c(C=CC=CN(c2ccccc2)C(=O)C)oc2c1cc(cc2)S(=O)(=O)[O-]	0.428	0.575	0.949	0.585	0.387	0.579	0.036	0.972	0.397	0.219	0.48
Compound_484	CCOC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)Cl)CC	0.444	0.669	0.82	0.507	0.507	0.628	0.196	0.598	0.319	0.938	0.5
Compound_485	CC[n+]1c(C)oc2c1cc(cc2)S(=O)(=O)[O-]	0.293	0.454	0.854	0.475	0.264	0.505	0.008	0.969	0.374	0.064	0.434
Compound_486	CCC=CCCOC(=O)C=CC	0.94	0.018	0.173	0.666	0.731	0.256	0.999	0.983	0.947	1.0	0.954
Compound_487	O=C(OC(C(Cl)(Cl)Cl)c1ccccc1)Cc1ccccc1	0.4	0.593	0.506	0.631	0.47	0.83	0.985	0.846	0.311	0.759	0.966
Compound_488	CCCCCCCCCCCCC=COS(=O)(=O)[O-]	0.968	0.044	0.171	0.412	0.37	0.163	0.998	0.918	0.443	1.0	0.316
Compound_489	CCCCCCCCCCCCC=COP(=O)(O)O	0.959	0.077	0.079	0.454	0.489	0.065	0.968	0.542	0.959	0.966	0.528
Compound_490	Brc1cc(Br)c2c(c1O)c1nc3ccc4c(c3nc1cc2)c(O)c(cc4Br)Br	0.864	0.684	0.844	0.464	0.707	0.653	0.953	0.844	0.44	0.92	0.996
Compound_491	COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])n1nc2c(n1)c1ccccc1c(c2)S(=O)(=O)[O-]	0.505	0.624	0.996	0.614	0.692	0.707	0.987	0.952	0.404	0.309	0.339
Compound_492	Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.829	0.367	1.0	0.638	0.715	0.689	0.809	0.967	0.504	0.24	0.461
Compound_493	COC1OC(C)C2C(C1C(=O)OC)CC1N(C2)CCc2c1[nH]c1c2cccc1	0.521	0.774	0.264	0.266	0.547	0.657	0.42	0.554	0.236	0.317	0.832
Compound_494	COc1ccccc1N=NC1C(=NN(C1=O)c1c(Cl)cc(cc1Cl)Cl)NC(=O)c1cccc(c1)NC(=O)COc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.739	0.672	0.939	0.694	0.628	0.757	0.918	0.757	0.41	0.861	0.58
Compound_495	Oc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)c(cc1N)S(=O)(=O)[O-]	0.616	0.447	0.922	0.631	0.646	0.692	0.791	0.995	0.424	0.069	0.479
Compound_496	O=COCc1ccc(cc1)C(C)C	0.474	0.133	0.657	0.527	0.072	0.187	0.86	0.402	0.778	0.39	0.264
Compound_497	OC(CN1C(C)CCCC1C)CON=Cc1ccc(o1)N(=O)=O	0.224	0.47	0.039	0.205	0.339	0.521	0.017	0.674	0.388	0.766	0.133
Compound_498	CC(=O)C=CC1CC=CC(C1)(C)C	0.94	0.118	0.094	0.584	0.428	0.195	0.443	0.339	0.939	1.0	0.574
Compound_499	O=Cc1ccc(c(c1)S(=O)(=O)[O-])O	0.639	0.412	0.101	0.383	0.248	0.617	0.671	0.889	0.352	0.366	0.09
Compound_500	NCCCN(CCN(C)C)CCCN	0.025	0.155	0.0	0.127	0.017	0.016	0.0	0.459	0.204	0.06	0.177
Compound_501	CCN(c1ccc2c(c1)[o+]c1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)Cl)ccc(c1)N(CC)CC)CC	0.28	0.565	0.89	0.539	0.705	0.703	0.941	0.979	0.357	0.971	0.547
Compound_502	O=C1NCC(O1)Cc1ccccc1Br	0.399	0.25	0.724	0.333	0.168	0.657	0.053	0.632	0.422	0.025	0.056
Compound_503	CC(c1c(O)cccc1O)C	0.769	0.188	0.738	0.666	0.442	0.123	0.214	0.893	0.667	0.783	0.195
Compound_504	OCCC(CO)(O)C	0.544	0.234	0.089	0.478	0.034	0.032	0.423	0.097	0.166	0.21	0.075
Compound_505	COC(=O)C(C(C(=O)OC)Cl)Cl	0.897	0.057	0.406	0.605	0.268	0.087	0.998	0.998	0.741	0.626	0.846
Compound_506	CCCCCCCCCCCCCCCCCC(=O)N(C1CCCCC1)CCS(=O)(=O)[O-]	0.726	0.438	0.185	0.388	0.028	0.675	0.883	0.537	0.375	0.872	0.352
Compound_507	CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.108	0.388	0.138	0.574	0.018	0.646	0.059	0.124	0.483	0.035	0.124
Compound_508	CCOC(=O)C(C(c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)C#N)C#N	0.606	0.611	0.85	0.634	0.96	0.751	0.982	0.537	0.468	0.857	0.942
Compound_509	N#[N+]c1nc(c([nH]1)C#N)C#N	0.72	0.289	0.473	0.517	0.514	0.721	0.007	0.599	0.845	0.531	0.842
Compound_510	COc1c2cc(ccc2c(c2c1cccc2)OC)S(=O)(=O)[O-]	0.847	0.593	0.962	0.468	0.774	0.704	0.523	0.841	0.452	0.826	0.294
Compound_511	CCN(S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC[Si](Cl)(Cl)Cl	0.337	0.369	0.519	0.693	0.373	0.424	0.877	0.945	0.337	0.995	0.661
Compound_512	CCCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)OCCC	0.919	0.582	0.654	0.651	0.84	0.8	0.973	0.948	0.286	0.986	0.668
Compound_513	CCCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)CCCCC	0.864	0.522	0.291	0.636	0.792	0.874	0.975	0.895	0.24	0.997	0.568
Compound_514	CC(COP1OCC(CO1)(C)C)(COP1OCC(CO1)(C)C)C	0.738	0.557	0.341	0.544	0.094	0.314	0.979	0.569	0.701	0.922	0.349
Compound_515	COCCOC(=O)C=CC	0.978	0.097	0.622	0.733	0.674	0.197	0.999	0.99	0.912	0.978	0.677
Compound_516	[O-]S(=O)(=O)c1ccc(cc1)N1N=C(C(C1=O)N=Nc1c(C)cc(cc1S(=O)(=O)[O-])c1ccc(c(c1)C)N=Nc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)C	0.651	0.579	0.998	0.596	0.813	0.689	0.965	0.975	0.407	0.807	0.238
Compound_517	CC(=O)CC=CC1CC=C(C1(C)C)C	0.868	0.364	0.431	0.623	0.45	0.039	0.074	0.912	0.702	0.998	0.967
Compound_518	N#CCCN(c1ccc(cc1)N=Nc1cc(Cl)cc2c1N(C)C[NH+]2C)CC	0.678	0.717	0.54	0.53	0.785	0.77	0.638	0.971	0.681	0.781	0.55
Compound_519	O=C1NCCCC1Br	0.032	0.205	0.101	0.32	0.478	0.151	0.003	0.98	0.64	0.084	0.038
Compound_520	CCCCCCCCCCOOC(=O)C(=O)OOCCCCCCCCCC	0.905	0.03	0.173	0.579	0.126	0.143	0.998	0.885	0.402	0.996	0.854
Compound_521	CC(=CC1OCC(C(=C1)C)C)C	0.871	0.298	0.253	0.571	0.249	0.078	0.568	0.952	0.704	0.907	0.669
Compound_522	COc1ccc(cc1)N=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)OC	0.829	0.504	0.956	0.52	0.858	0.82	0.936	0.737	0.493	0.631	0.142
Compound_523	NNc1ccc(cc1)CCNS(=O)(=O)C	0.303	0.359	0.54	0.485	0.211	0.867	0.085	0.335	0.417	0.002	0.452
Compound_524	O=Cc1ccc(c(c1)C(C)(C)C)O	0.754	0.145	0.448	0.622	0.484	0.98	0.296	0.837	0.902	0.887	0.407
Compound_525	c1ccc2c(c1)sc(c2)c1cc2c(s1)cccc2	0.957	0.78	0.996	0.685	0.651	0.672	0.996	0.607	0.891	0.993	0.434
Compound_526	CCCCCCC1OC(=O)CC1C	0.86	0.434	0.037	0.591	0.09	0.047	0.987	0.506	0.488	0.998	0.717
Compound_527	CCCCCCCCCCCCCCC=CC=COS(=O)(=O)[O-]	0.981	0.044	0.349	0.431	0.4	0.689	1.0	0.933	0.443	1.0	0.316
Compound_528	COc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)[O-]	0.77	0.493	0.982	0.663	0.734	0.751	0.978	0.996	0.47	0.269	0.107
Compound_529	O=CC1CC=C(CC1C)CCC=C(C)C	0.973	0.196	0.631	0.599	0.128	0.162	0.665	0.964	0.615	0.999	0.788
Compound_530	O=CC1(C)CCC2=C(C1)CCCC2(C)C	0.981	0.507	0.653	0.604	0.342	0.724	0.832	0.976	0.701	1.0	0.475
Compound_531	OCCN(C(CC)C)CCO	0.029	0.099	0.169	0.08	0.044	0.059	0.004	0.073	0.242	0.073	0.275
Compound_532	O=C(ON1C(=O)C2C(C1=O)C1CC2C=C1)OCc1ccccc1	0.363	0.5	0.483	0.566	0.379	0.499	0.925	0.801	0.405	0.936	0.58
Compound_533	[O-]C(=O)c1cc(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2c(O)c3c(cc2S(=O)(=O)[O-])cc(c(c3N)N=Nc2ccc(cc2)N(=O)=O)S(=O)(=O)[O-])ccc1O	0.898	0.439	0.999	0.639	0.733	0.708	0.982	0.989	0.416	0.087	0.39
Compound_534	CCC(n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C(OCC)CC)OCC	0.214	0.683	0.666	0.522	0.512	0.9	0.9	0.461	0.432	0.436	0.865
Compound_535	CCCCC1(C)OCCC(=C1)C	0.933	0.196	0.175	0.696	0.253	0.224	0.429	0.895	0.851	0.996	0.933
Compound_536	CCCCCCCCCCCC[N+](CCC[Si](OCC)(OCC)OCC)(C)C	0.869	0.455	0.122	0.647	0.052	0.238	0.964	0.29	0.727	0.02	0.334
Compound_537	O=C1N(N=C(C1N=Nc1cc(cc(c1O)S(=O)(=O)O)N(=O)=O)c1ccccc1)c1ccccc1	0.568	0.449	0.963	0.586	0.661	0.651	0.615	0.472	0.404	0.137	0.439
Compound_538	CC(CCC=C(C)C)CCCC1(C)OC1C(=O)O	0.878	0.45	0.031	0.406	0.569	0.077	0.773	0.73	0.044	0.94	0.626
Compound_539	CC(=CCCC1(C)OC1C(=O)O)C	0.619	0.362	0.035	0.339	0.415	0.064	0.186	0.811	0.05	0.781	0.489
Compound_540	CCOCc1cnccn1	0.17	0.457	0.708	0.411	0.121	0.059	0.002	0.015	0.372	0.119	0.736
Compound_541	C=C1CCOC(C1)c1ccccc1	0.616	0.52	0.401	0.573	0.061	0.293	0.939	0.814	0.445	0.946	0.854
Compound_542	C1CNCCOCCOCCN1	0.029	0.125	0.01	0.339	0.059	0.006	0.0	0.006	0.211	0.068	0.52
Compound_543	COC(=O)c1cc(N(=O)=O)c(c(c1)S(=O)(=O)N=CN(C)C)Oc1ccccc1	0.352	0.541	0.648	0.672	0.544	0.647	0.456	0.433	0.409	0.836	0.581
Compound_544	Nc1sc2c(n1)c(ccc2)C(F)(F)F	0.815	0.815	0.94	0.68	0.379	0.831	0.921	0.899	0.776	0.441	0.531
Compound_545	[NH2+]1CCC(CC1)COc1ccccc1	0.023	0.244	0.291	0.468	0.033	0.24	0.003	0.154	0.312	0.074	0.126
Compound_546	O=C(c1ccccc1)Oc1cc(c2c(c1N=NC1C(=NN(C1=O)c1ccccc1)C)cccc2)S(=O)(=O)Cl	0.6	0.568	0.991	0.694	0.707	0.695	0.889	0.77	0.407	0.675	0.519
Compound_547	CCC=CCCC1(O)CCCC1	0.968	0.352	0.053	0.547	0.399	0.094	0.621	0.673	0.575	0.975	0.76
Compound_548	Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O	0.886	0.389	0.991	0.677	0.745	0.712	0.06	0.996	0.538	0.175	0.388
Compound_549	CC(C1CCC(OC1=O)(C)C)C	0.777	0.235	0.036	0.538	0.098	0.012	0.855	0.898	0.292	0.67	0.081
Compound_550	CCCCCCCC[Sn](SCCC(=O)OCC(CCCC)CC)(SCCC(=O)OCC(CCCC)CC)SCCC(=O)OCC(CCCC)CC	0.675	0.059	0.096	0.667	0.949	0.961	0.999	0.635	0.568	0.997	0.714
Compound_551	OC(=O)CCC(=O)OCc1cn(=O)c2c(n1=O)cccc2	0.269	0.559	0.255	0.185	0.388	0.15	0.227	0.428	0.446	0.791	0.727
Compound_552	CO[Si](CCCOCC(COC(=O)C(=C)C)O)(OC)OC	0.939	0.13	0.014	0.68	0.512	0.183	0.302	0.956	0.625	0.811	0.649
Compound_553	Fc1ccc2c(c1)c(CCN1CCCCC1=O)c[nH]2	0.258	0.654	0.97	0.508	0.169	0.647	0.002	0.86	0.494	0.831	0.147
Compound_554	Clc1nc(nc(n1)Nc1ccc(cc1C(=O)O)S(=O)(=O)O)Nc1ccc(c(c1)N=NC1C(=O)N(N=C1C(=O)O)c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.519	0.438	0.998	0.502	0.708	0.649	0.646	0.602	0.408	0.147	0.441
Compound_555	CCC(C=Cc1ccccc1)(O)C	0.729	0.156	0.376	0.625	0.121	0.162	0.209	0.785	0.46	0.633	0.385
Compound_556	CCCCC(COC(=O)C1CCC2C(C1)O2)CC	0.752	0.266	0.042	0.658	0.596	0.12	0.934	0.467	0.552	0.998	0.68
Compound_557	CC1CC=CCC1C(=O)OC	0.798	0.186	0.275	0.614	0.207	0.012	0.968	0.985	0.562	0.992	0.242
Compound_558	Brc1ccc(cc1)C1CN2C(=N1)SCC2	0.126	0.477	0.489	0.543	0.2	0.621	0.069	0.248	0.4	0.806	0.108
Compound_559	O=C(Oc1c(C)cc(cc1C)N(=O)=O)Nc1cc(ccc1C)N1C(=O)N(C1=O)c1ccc(c(c1)NC(=O)Oc1c(C)cc(cc1C)N(=O)=O)C	0.663	0.708	0.645	0.612	0.931	0.756	0.94	0.871	0.606	0.844	0.636
Compound_560	O=C(OC(C(=O)c1ccccc1)c1ccccc1)NC1CCC(CC1)CC1CCC(CC1)NC(=O)OC(C(=O)c1ccccc1)c1ccccc1	0.23	0.602	0.445	0.328	0.594	0.965	0.976	0.537	0.345	0.668	0.293
Compound_561	COc1cc(Cl)ccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1OC)C(=O)N	0.877	0.741	0.932	0.653	0.849	0.818	0.957	0.188	0.447	0.815	0.776
Compound_562	COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1C)Cl	0.813	0.816	0.985	0.771	0.83	0.87	0.957	0.965	0.418	0.984	0.864
Compound_563	CCCCCCC(S(=O)(=O)O)C(=O)OC	0.55	0.048	0.054	0.373	0.108	0.158	0.652	0.66	0.402	0.664	0.254
Compound_564	COc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])Nc2ccc3c(c2)[n+](c2ccc(c(c2)S(=O)(=O)[O-])OC)c2c(n3)ccc(c2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)nc(n1)Cl	0.536	0.518	0.975	0.522	0.706	0.656	0.895	0.966	0.451	0.956	0.62
Compound_565	Cc1cc2Oc3cc(ccc3C3(c2cc1Nc1ccccc1)OC(=O)c1c3cccc1)N1CCCC1	0.237	0.632	0.67	0.545	0.891	0.666	0.998	0.86	0.483	0.003	0.456
Compound_566	OC(=O)CC[n+]1c(C)sc2c1cccc2	0.353	0.472	0.58	0.297	0.276	0.15	0.003	0.498	0.386	0.001	0.403
Compound_567	SCCC[NH+](C)C	0.029	0.184	0.084	0.416	0.042	0.065	0.002	0.084	0.544	0.074	0.488
Compound_568	CC=Cc1ccc(cn1)CC	0.608	0.264	0.934	0.61	0.028	0.406	0.001	0.839	0.176	0.345	0.366
Compound_569	O=C1OC(=O)C(N1)Cc1c[nH]c2c1cccc2	0.404	0.434	0.959	0.326	0.289	0.608	0.28	0.924	0.208	0.037	0.293
Compound_570	CCC(=O)c1ccc(cc1)OCCNC(Cc1ccccc1)C	0.051	0.509	0.057	0.267	0.213	0.843	0.062	0.579	0.237	0.124	0.146
Compound_571	CCc1ccccc1S(=O)(=O)F	0.674	0.529	0.98	0.72	0.112	0.249	0.994	0.972	0.578	0.996	0.495
Compound_572	OC(=O)C1C2(C1(C)C)C=Cc1c2cccc1	0.575	0.322	0.451	0.362	0.456	0.033	0.827	0.139	0.393	0.935	0.565
Compound_573	O=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.415	0.472	0.554	0.535	0.955	0.881	0.999	0.539	0.89	0.95	0.87
Compound_574	ON=CCNC(=O)Cc1ccccc1	0.011	0.417	0.374	0.246	0.005	0.252	0.009	0.163	0.321	0.02	0.371
Compound_575	Brc1cc2c(c(c1Br)Br)oc1c2c(Br)c(c(c1Br)Br)Br	0.719	0.522	0.994	0.591	0.708	0.651	0.986	0.989	0.629	0.999	0.976
Compound_576	CCC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)N)C)NC(=O)CNC(=O)C(NC(=O)C1CCCN1c1ccc(cc1N(=O)=O)N(=O)=O)CCC(=O)N)C	0.386	0.389	-0.0	0.252	0.58	0.499	0.036	0.093	0.403	0.319	0.297
Compound_577	CCC(C(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)N)C)NC(=O)CNC(=O)C(Nc1ccc(cc1N(=O)=O)N(=O)=O)CCC(=O)N)C	0.337	0.28	0.001	0.317	0.595	0.499	0.008	0.252	0.403	0.157	0.241
Compound_578	CC(c1ccccc1)c1ccc(cc1)Nc1ccccc1	0.922	0.658	0.913	0.504	0.959	0.986	0.998	0.884	0.722	0.996	0.871
Compound_579	CCCCCCCCCc1ccc(cc1)OCC(OP(=O)(S)[S-])S	0.688	0.362	0.24	0.475	0.613	0.469	0.977	0.098	0.846	0.953	0.66
Compound_580	CC(CN1CC(C)OC(C1)C)O	0.03	0.128	0.008	0.139	0.034	0.021	0.004	0.098	0.263	0.086	0.033
Compound_581	NCNC1CCCC1	0.038	0.238	0.036	0.336	0.025	0.068	0.0	0.026	0.365	0.023	0.147
Compound_582	CCCCCCCCCc1ccc(cc1)OP(Oc1ccc(cc1)CCCCCCCCC)Cl	0.894	0.533	0.509	0.75	0.845	0.514	0.507	0.918	0.898	1.0	0.667
Compound_583	CCCCC(COC(=O)C1CCC=CC1)CC	0.796	0.106	0.237	0.68	0.337	0.053	0.958	0.814	0.669	1.0	0.685
Compound_584	O=P(Oc1ccccc1C(c1ccccc1)(C)C)(Oc1ccccc1C(c1ccccc1)(C)C)Oc1ccccc1C(c1ccccc1)(C)C	0.845	0.524	0.938	0.631	0.966	0.605	0.915	0.956	0.632	0.991	0.73
Compound_585	CCCCCCCCCCCCCCCC(OS(=O)(=O)[O-])OC(=O)C	0.937	0.008	0.029	0.4	0.089	0.395	0.998	0.983	0.381	0.945	0.331
Compound_586	O=N(=O)c1cccc(c1)C=Cc1cn[n+](c2c1cccc2)C	0.814	0.703	0.951	0.7	0.563	0.439	0.957	0.952	0.811	0.926	0.919
Compound_587	ClCCS(=O)(=O)CCN(c1nc(nc(n1)Cl)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O)CCS(=O)(=O)CCCl	0.68	0.468	0.171	0.484	0.755	0.676	0.763	0.905	0.416	0.665	0.678
Compound_588	CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC[n+]1ccccc1	0.723	0.557	0.951	0.772	0.704	0.728	0.576	0.987	0.678	0.559	0.765
Compound_589	OC1CCC(C1)O	0.661	0.187	0.055	0.476	0.436	0.646	0.29	0.25	0.184	0.103	0.116
Compound_590	Fc1ccccc1c1nnc(o1)c1ccccc1F	0.463	0.519	0.936	0.816	0.512	0.59	0.628	0.26	0.643	0.161	0.586
Compound_591	[O-]C(=O)CN(Cc1cc2c(cc1O)oc1c(c2c2ccccc2C(=O)[O-])cc(c(=O)c1)CN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	0.774	0.717	0.893	0.518	0.711	0.828	0.654	0.978	0.29	0.296	0.233
Compound_592	Nc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1)c(O)cc(c2)S(=O)(=O)O	0.388	0.331	0.959	0.401	0.864	0.663	0.694	0.829	0.381	0.042	0.418
Compound_593	O=c1[nH]c2cccc3c2c2c1cccc2cc3	0.955	0.796	0.914	0.469	0.253	0.807	0.945	0.4	0.697	0.926	0.811
Compound_594	Cc1noc(n1)c1ccc(cc1)C=Cc1ccc(cc1)c1nc2c(o1)cccc2	0.241	0.791	0.94	0.768	0.76	0.664	0.864	0.924	0.963	0.881	0.507
Compound_595	CCCC(=O)Oc1ccc(cc1OC)CC=C	0.613	0.306	0.693	0.644	0.39	0.043	0.663	0.927	0.04	0.976	0.115
Compound_596	CCCCCCCCCCCCCCCC(=O)Nc1cc(ccc1OP(=O)(OCC[N+](C)(C)C)O)N(=O)=O	0.673	0.582	0.181	0.382	0.5	0.247	0.056	0.079	0.395	0.015	0.471
Compound_597	C=CCC1(O)CC2CC1C1C2CCC1	0.958	0.492	0.105	0.537	0.792	0.749	0.381	0.941	0.23	0.954	0.492
Compound_598	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(OC)nc(n2)N(CCO)C)nc(n1)OC)C	0.875	0.599	0.916	0.321	0.74	0.684	0.916	0.41	0.437	0.641	0.698
Compound_599	CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)[O-]	0.962	0.065	0.039	0.475	0.716	0.782	0.999	0.867	0.093	0.994	0.374
Compound_600	CCOC(=O)C1(CC=C(CC1C)C)C(=O)C	0.84	0.378	0.547	0.678	0.356	0.165	0.17	0.953	0.349	0.998	0.901
Compound_601	CCC=CCCC=CCOC=O	0.773	0.065	0.178	0.503	0.451	0.284	0.997	0.915	0.856	1.0	0.873
Compound_602	FC(C(C(F)(F)F)OS(=O)(=O)c1ccc(cc1)C)(F)F	0.674	0.366	0.78	0.69	0.784	0.187	0.99	0.953	0.35	0.959	0.146
Compound_603	C=CC1(C)CCC(O1)C(OC(=O)C)(C)C	0.977	0.24	0.029	0.666	0.832	0.154	0.976	0.999	0.788	0.926	0.623
Compound_604	O=CC12CCC(CC2(O)CCC2C1CCC1(C2(O)CCC1c1ccc(=O)oc1)C)OC(=O)C=C(C)C	0.922	0.99	0.039	0.607	0.993	0.98	0.846	0.952	0.705	0.911	0.963
Compound_605	CCCCCCCCc1ccc(cc1)N(C1(OC(=O)c2c1cccc2)c1ccc(cc1)N(C)C)c1ccc(cc1)CCCCCCCC	0.859	0.704	0.817	0.498	0.962	0.963	0.999	0.865	0.698	0.914	0.646
Compound_606	CCCCC(CCCO)Cl	0.964	0.109	0.157	0.671	0.31	0.258	0.971	0.601	0.1	0.932	0.814
Compound_607	OC(=O)C(c1cccc2c1occ2c1ccccc1)C	0.059	0.583	0.398	0.45	0.115	0.484	0.961	0.55	0.067	0.537	0.356
Compound_608	O=COC(C(O)(C)C)(C)C	0.613	0.042	0.051	0.506	0.075	0.081	0.908	0.455	0.579	0.103	0.596
Compound_609	CCCCCCCCCC(=O)NCCCCC(C(=O)O)N	0.083	0.078	0.003	0.19	0.022	0.05	0.074	0.002	0.378	0.006	0.028
Compound_610	CC(CCCCCCCCCCOB(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)C	0.903	0.024	0.569	0.533	0.646	0.748	0.999	0.575	0.157	0.996	0.679
Compound_611	Clc1ccccc1OP(=O)(OCC(Cl)(Cl)Cl)Cl	0.96	0.515	0.875	0.747	0.734	0.357	0.876	0.802	0.306	0.993	0.565
Compound_612	O=C1OC23CC1(C)CCC3C(CCC2)(C)C	0.84	0.757	0.113	0.549	0.402	0.195	0.423	0.936	0.471	0.999	0.47
Compound_613	Clc1ccc(c(c1Cl)Cl)Cc1ccccc1	0.786	0.388	0.911	0.587	0.731	0.525	0.98	0.996	0.726	0.999	0.836
Compound_614	O=CC1CC2CCC1C(C2)C(C)C	0.972	0.313	0.252	0.474	0.145	0.394	0.837	0.522	0.464	0.987	0.731
Compound_615	N=C(NC(=N)N)NCCNC(=N)NC(=N)N	0.01	0.125	0.372	0.35	0.045	0.568	0.0	0.614	0.132	0.009	0.072
Compound_616	CCCCCCCCCCCCCC(=O)N(=O)CCCN(CCO)CCO	0.576	0.095	0.372	0.35	0.037	0.731	0.18	0.614	0.765	0.093	0.522
Compound_617	CCCCC(Cn1c(=O)c2ccc(c3c2c(c1=O)ccc3OC)OC)CC	0.665	0.805	0.754	0.606	0.183	0.959	0.673	0.327	0.637	0.674	0.397
Compound_618	CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC)COC(=O)CCC	0.966	0.005	0.231	0.786	0.101	0.077	0.998	0.068	0.208	0.982	0.887
Compound_619	[O-]S(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1	0.961	0.537	0.97	0.475	0.835	0.675	0.974	0.978	0.458	0.989	0.165
Compound_620	COC(=O)c1cc(N(=O)=O)c(cc1OC)N	0.595	0.325	0.984	0.631	0.646	0.254	0.406	0.761	0.458	0.712	0.781
Compound_621	COC(=O)c1cc2[nH]nnc2cc1OC	0.331	0.685	0.91	0.537	0.616	0.612	0.113	0.012	0.741	0.067	0.812
Compound_622	COc1cc2nn[nH]c2cc1C(=O)O	0.213	0.627	0.169	0.247	0.617	0.599	0.136	0.012	0.525	0.078	0.843
Compound_623	BrCC1(OCC(O1)COc1ccc(cc1)Br)c1ccc(cc1Cl)Cl	0.199	0.567	0.772	0.759	0.692	0.671	0.874	0.933	0.403	0.966	0.98
Compound_624	COC(=O)C1C(=O)CC(=O)CC1(C)C	0.887	0.279	0.338	0.493	0.014	0.04	0.963	0.588	0.511	0.186	0.436
Compound_625	CCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC(=O)c1ccccc1	0.966	0.81	0.085	0.56	0.988	0.983	0.926	0.393	0.106	0.988	0.989
Compound_626	CCCCN1C(=O)CC(=O)N(C1=O)CC(=O)O	0.093	0.312	0.016	0.127	0.091	0.027	0.012	0.069	0.362	0.559	0.212
Compound_627	CSc1nn2c(n1)nc(c(c2O)C(=O)O)C	0.435	0.473	0.21	0.358	0.528	0.619	0.037	0.089	0.406	0.327	0.616
Compound_628	Clc1cc(ccc1NCC[n+]1ccccc1)N=Nc1ccc(cc1)N(=O)=O	0.704	0.578	0.991	0.621	0.669	0.725	0.146	0.949	0.658	0.152	0.667
Compound_629	OCCN(C(=O)CCCCCCCC=CCC=CCC=CCC)CCO	0.715	0.07	0.116	0.553	0.098	0.846	0.665	0.094	0.06	0.213	0.202
Compound_630	Cc1cc(N=Nc2ccc(c(c2)C)O)c(cc1N=Nc1ccc(cc1)N(=O)=O)C	0.961	0.739	0.991	0.768	0.963	0.986	0.816	0.988	0.651	0.993	0.972
Compound_631	CC1COC2(O1)CCC(CC2)C(C)(C)C	0.94	0.374	0.145	0.428	0.344	0.36	0.882	0.316	0.437	0.985	0.706
Compound_632	OCCCn1c(=O)[nH]c2c1ccc(c2)Cl	0.564	0.431	0.118	0.473	0.227	0.607	0.064	0.019	0.283	0.002	0.279
Compound_633	CCC(C=CC(CC)(O)C)C	0.651	0.055	0.128	0.572	0.401	0.023	0.293	0.752	0.452	0.921	0.751
Compound_634	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N)S(=O)(=O)N	0.068	0.476	0.02	0.094	0.32	0.447	0.043	0.001	0.267	0.002	0.143
Compound_635	COc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1[N+]#N	0.696	0.454	0.966	0.475	0.537	0.634	0.769	0.187	0.432	0.547	0.162
Compound_636	N#CC(c1ccccn1)(c1ccc(cc1)Br)CCN(C)C	0.156	0.542	0.007	0.217	0.319	0.661	0.001	0.071	0.451	0.001	0.383
Compound_637	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC	0.966	0.005	0.231	0.786	0.168	0.091	0.998	0.068	0.36	0.982	0.887
Compound_638	C1CCN=C(CC1)N1CCCCCC1	0.231	0.379	0.215	0.496	0.321	0.387	0.003	0.467	0.644	0.56	0.339
Compound_639	CCCCC1OC(=O)C(C1)(Cl)Cl	0.938	0.415	0.178	0.717	0.208	0.604	1.0	0.955	0.436	0.999	0.789
Compound_640	CCC1OC(=O)C(C1)(Cl)Cl	0.911	0.272	0.337	0.688	0.113	0.506	0.998	0.85	0.417	0.939	0.713
Compound_641	O=C1CCC(N1)C(=O)OCCCCc1ccccc1	0.05	0.291	0.122	0.345	0.031	0.05	0.009	0.105	0.402	0.161	0.04
Compound_642	N#CNC(=Nc1ccncc1)NC(C(C)(C)C)C	0.036	0.325	0.783	0.365	0.152	0.377	0.0	0.046	0.366	0.08	0.087
Compound_643	OCCCCC(C(C)C)C	0.844	0.141	0.106	0.532	0.062	0.017	0.86	0.16	0.058	0.117	0.329
Compound_644	CP(=O)(C=C)OC	0.654	0.103	0.806	0.621	0.733	0.32	0.985	0.997	0.855	0.994	0.863
Compound_645	CCOC(=O)C1CCN(CC21OCCO2)C(=O)OC	0.163	0.529	0.302	0.627	0.071	0.071	0.233	0.558	0.385	0.142	0.538
Compound_646	CCOC(=O)N(C(=N)N(C)C)C	0.171	0.087	0.119	0.609	0.015	0.23	0.009	0.081	0.146	0.078	0.579
Compound_647	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCN1C(=O)CCC1=O	0.57	0.615	0.572	0.689	0.521	0.756	0.992	0.96	0.533	0.925	0.437
Compound_648	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)OC)N)CC	0.14	0.791	1.0	0.596	0.804	0.644	0.997	0.626	0.473	0.505	0.937
Compound_649	CCn1c(=Cc2oc3c([n+]2CC)cccc3)sc2c1cccc2	0.52	0.599	0.887	0.643	0.623	0.632	0.122	0.668	0.884	0.962	0.627
Compound_650	CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)c(cc(c2O)C(=O)O)C1(OC(=O)c2c3c1cccc3ccc2)c1cc(C(=O)O)c(c2c1cccc2)O	0.702	0.737	0.305	0.41	0.994	0.979	0.909	0.555	0.433	0.174	0.995
Compound_651	NCCC(c1ccccc1)C	0.085	0.141	0.063	0.346	0.007	0.051	0.001	0.004	0.27	0.022	0.011
Compound_652	CN1C(=O)CCC1C(=O)c1ccc(cc1)C	0.094	0.262	0.306	0.47	-0.0	0.088	0.062	0.034	0.255	0.004	0.071
Compound_653	CC(CC(c1ccc2c(c1)Sc1c(N2Cc2ccccc2)ccc(c1)C(CC(C)(C)C)(C)C)(C)C)(C)C	0.528	0.605	0.64	0.602	0.956	0.683	0.634	0.525	0.761	0.918	0.398
Compound_654	CCCCCCCC[Sn](SCCC(=O)OCC(CCCC)CC)(SCCC(=O)OCC(CCCC)CC)CCCCCCCC	0.677	0.048	0.082	0.616	0.949	0.961	0.999	0.489	0.568	0.993	0.711
Compound_655	CCCCCCCCCCCCOP(Oc1ccc(cc1)C(c1ccc(cc1)O)(C)C)OCCCCCCCCCCCC	0.935	0.625	0.488	0.7	0.969	0.791	0.915	0.879	0.734	0.975	0.703
Compound_656	OC(=O)CCCCCC(C(C)C)NCc1ccc(cc1)F	0.069	0.194	0.259	0.231	0.023	0.059	0.01	0.048	0.153	0.001	0.01
Compound_657	ClCCCC(C[NH3+])Cl	0.198	0.094	0.325	0.539	0.117	0.192	0.003	0.924	0.067	0.96	0.658
Compound_658	Fc1ccc2c(c1)c1CCN3C(=CCCC3)c1[nH]2	0.596	0.616	0.693	0.22	0.622	0.698	0.004	0.11	0.809	0.12	0.064
Compound_659	COc1cc(cc(c1O)Cl)C(=O)O	0.522	0.12	0.04	0.404	0.683	0.328	0.919	0.169	0.298	0.929	0.314
Compound_660	OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1ccc(cc1)Cl	0.395	0.363	0.267	0.517	0.832	0.886	0.967	0.593	0.31	0.798	0.848
Compound_661	CN(c1c(cc(cc1C(F)(F)F)N(=O)=O)N(=O)=O)c1ccccc1	0.917	0.668	0.928	0.766	0.911	0.372	0.987	0.929	0.47	0.902	0.952
Compound_662	CCO[Si](OCC)(OCC)CCCn1cncc1	0.57	0.624	0.415	0.533	0.582	0.456	0.008	0.496	0.39	0.314	0.41
Compound_663	OCCOCCOCCOCCOCCOCCOCCOCCOCCOc1cccc(c1CCCCCCCCC)CCCCCCCCC	0.386	0.377	0.551	0.539	0.484	0.215	0.619	0.891	0.492	0.964	0.606
Compound_664	CC(C1CCC(=CC1)CC1CCCC1=O)C	0.985	0.337	0.461	0.623	0.183	0.051	0.085	0.61	0.25	0.998	0.903
Compound_665	CCCCCCCCC(C(=O)O[Sn](CCCC)(CCCC)CCCC)CC(=O)O[Sn](CCCC)(CCCC)CCCC	0.873	0.094	0.072	0.595	0.885	0.806	0.988	0.966	0.661	0.993	0.707
Compound_666	CCCCCCCCCCCCOC(=O)C(C(C)C)N	0.234	0.052	0.057	0.53	0.065	0.021	0.497	0.037	0.511	0.701	0.295
Compound_667	CCCCCCCCCCCC(=O)NC(C(=O)O)CCCCN	0.073	0.078	0.003	0.161	0.044	0.025	0.074	0.001	0.238	0.006	0.028
Compound_668	[O-][Si](c1ccccc1)(C)C	0.91	0.224	0.768	0.623	0.07	0.249	0.999	0.41	0.865	0.985	0.4
Compound_669	COCCC(=O)CC(=O)OC	0.591	0.045	0.364	0.512	0.11	0.04	0.994	0.98	0.472	0.14	0.792
Compound_670	CCCCCCNCC(CC)C	0.101	0.148	0.028	0.401	0.014	0.027	0.001	0.139	0.731	0.93	0.094
Compound_671	COC(=O)N1C2C3CC(C2N1C(=O)OC)C1C3N(N=N1)c1ccc(cc1)Cl	0.6	0.459	0.492	0.632	0.555	0.616	0.412	0.722	0.444	0.553	0.482
Compound_672	Clc1ccc(cc1)n1nc(c(c1N)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])C	0.413	0.497	0.247	0.462	0.698	0.653	0.221	0.961	0.41	0.744	0.291
Compound_673	CCC(=Cc1sc2c([n+]1CCC(=O)O)cc(cc2)C)C=c1sc2c(n1CC)cc(cc2)C	0.742	0.604	0.502	0.496	0.573	0.802	0.947	0.945	0.519	0.068	0.602
Compound_674	CCc1ncc(o1)CC	0.155	0.293	0.603	0.474	0.17	0.421	0.022	0.466	0.886	0.661	0.764
Compound_675	C=CCN1CCCC1=CN(=O)=O	0.172	0.541	0.015	0.263	0.26	0.341	0.272	0.716	0.283	0.536	0.751
Compound_676	CCOC=C(C(=O)C(OCC)OCC)C(=O)OCC	0.785	0.165	0.448	0.578	0.154	0.418	0.992	0.377	0.449	0.998	0.97
Compound_677	SCCC(=O)OCCCCC(CC)C	0.713	0.043	0.066	0.621	0.18	0.153	0.991	0.637	0.641	0.992	0.804
Compound_678	Cn1ncn(c1=NN=C1c2ccccc2[N+](=C1c1ccccc1)C)C	0.505	0.675	0.016	0.623	0.251	0.716	0.737	0.091	0.445	0.969	0.619
Compound_679	CC=CC(CC=C(C)C)(C=O)C	0.693	0.03	0.527	0.586	0.201	0.149	0.949	0.992	0.82	0.997	0.952
Compound_680	CC(=CCC(C(O)C)C)C	0.685	0.094	0.08	0.582	0.111	0.013	0.126	0.899	0.38	0.693	0.908
Compound_681	CCCCCCCCCCCCCCC=C(S(=O)(=O)O)S(=O)(=O)O	0.96	0.183	0.085	0.36	0.539	0.413	0.998	0.727	0.667	0.948	0.281
Compound_682	O=C1NCCNCCNC(=O)c2ccccc2C(=O)NCCNCCNC(=O)c2c1cccc2	0.076	0.475	0.029	0.198	0.033	0.659	0.048	0.001	0.147	0.075	0.839
Compound_683	C=CC1(C)CCC(C(O1)(C)C)OC(=O)C	0.996	0.322	0.017	0.684	0.637	0.21	0.757	0.997	0.855	0.8	0.05
Compound_684	C=CC1(CCCC1CC=C(C)C)OC(=O)C	0.981	0.508	0.074	0.642	0.771	0.198	0.665	0.984	0.682	1.0	0.938
Compound_685	CCC1(O)CCCC1CC=C(C)C	0.955	0.483	0.087	0.584	0.404	0.062	0.272	0.915	0.351	0.994	0.993
Compound_686	O=C1CCCCCCCCC2C(CCCCCO1)O2	0.87	0.289	0.102	0.688	0.444	0.144	0.995	0.857	0.158	0.974	0.833
Compound_687	C[N+]#Cc1ccccc1	0.877	0.194	0.118	0.469	0.382	0.055	0.827	0.349	0.908	0.935	0.729
Compound_688	CO[Si](CCCN=Cc1ccccc1)(OC)OC	0.539	0.406	0.558	0.527	0.042	0.29	0.521	0.637	0.335	0.003	0.214
Compound_689	CCO[Si](OCC)(OCC)CCCNCCC(=O)O	0.086	0.058	0.112	0.152	0.049	0.113	0.001	0.12	0.125	0.037	0.185
Compound_690	O=C1CC(Cc2c1cccc2)c1ccc(cc1)c1ccccc1	0.738	0.797	0.784	0.609	0.751	0.9	0.972	0.915	0.518	0.939	0.984
Compound_691	COCCCN1C(=O)N(C)C(=O)C(=c2[nH]c(=C(c3nc4c([nH]3)cccc4)C#N)c3c2cccc3)C1=O	0.594	0.646	0.995	0.426	0.454	0.7	0.019	0.453	0.404	0.023	0.829
Compound_692	CCCCC(CCC(=O)OCC)C	0.894	0.012	0.424	0.648	0.061	0.015	0.993	0.512	0.068	0.997	0.905
Compound_693	N#CC12OC2(Cl)CCCC1(Cl)Cl	0.913	0.337	0.128	0.676	0.568	0.471	0.974	0.983	0.485	0.952	0.96
Compound_694	OCC(OC(=O)c1ccccc1C(=O)O)C	0.408	0.081	0.269	0.4	0.09	0.051	0.887	0.022	0.446	0.242	0.386
Compound_695	CCN1C(=S)SC(=CC=C2CCCN2CCCOS(=O)(=O)[O-])C1=O	0.471	0.569	0.008	0.352	0.19	0.772	0.795	0.968	0.442	0.864	0.464
Compound_696	N#[N+]c1ccc(cc1)N1CCCCCC1	0.802	0.405	0.449	0.515	0.353	0.658	0.523	0.948	0.662	0.612	0.373
Compound_697	NCCNC(=N)N	0.034	0.098	0.043	0.266	0.022	0.477	0.0	0.015	0.133	0.013	0.067
Compound_698	O=C(Nc1ccc(c2c1cccc2)S(=O)(=O)O)CC(=O)C	0.607	0.364	0.749	0.412	0.475	0.611	0.717	0.659	0.423	0.314	0.5
Compound_699	C=C[Si](O[Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)C)(C)C	0.8	0.096	0.223	0.652	0.228	0.368	0.978	0.993	0.873	0.996	0.561
Compound_700	C=C[Si](O[Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)O[Si](C=C)(C)C)(C)C	0.822	0.096	0.156	0.662	0.293	0.375	0.99	0.997	0.873	0.995	0.56
Compound_701	[NH3+]CCSC(C)(C)C	0.092	0.098	0.034	0.441	0.066	0.013	0.002	0.077	0.646	0.041	0.418
Compound_702	OCCN(c1ccc(cc1)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CCO	0.933	0.39	0.718	0.583	0.828	0.402	0.008	0.711	0.522	0.226	0.747
Compound_703	COc1cccc(c1)C(C1CCCCC1O)N(C)C	0.27	0.402	0.022	0.295	0.092	0.402	0.007	0.421	0.225	0.104	0.186
Compound_704	CCCCCCCCCCCCCCCCCCCC(=O)N	0.247	0.01	0.028	0.309	0.017	0.1	0.988	0.059	0.572	0.841	0.131
Compound_705	O=CC(CC1CCC(CC1)C(C)C)C	0.972	0.069	0.147	0.423	0.072	0.219	0.969	0.417	0.495	0.995	0.377
Compound_706	COc1cc(ccc1OC)C(CCC[NH+](CCc1cccc(c1OC)OC)C)(C#N)CC	0.041	0.499	0.336	0.491	0.096	0.612	0.02	0.71	0.398	0.005	0.829
Compound_707	CCOC(=NOS(=O)(=O)c1c(C)cc(cc1C)C)C	0.332	0.45	0.908	0.703	0.569	0.385	0.972	0.337	0.4	0.754	0.272
Compound_708	CCCCCCCCCCCC(=O)NCCNCCC[Si](OC)(OC)OC	0.15	0.126	0.006	0.277	0.013	0.216	0.114	0.207	0.343	0.007	0.223
Compound_709	CCO[Si](OCC)(OCC)CCCN=C(c1ccccc1)C	0.604	0.465	0.851	0.526	0.111	0.338	0.967	0.74	0.434	0.297	0.369
Compound_710	COC(CC=C)(OC)[SiH3]	0.861	0.028	0.198	0.654	0.163	0.172	0.998	0.99	0.223	0.975	0.828
Compound_711	CCn1c2ccccc2c(c1C)C1(OC(=O)c2c1cccc2)N(c1ccccc1)c1ccccc1	0.708	0.718	0.998	0.621	0.953	0.832	0.999	0.176	0.311	0.063	0.691
Compound_712	ClCC(CN(CC(CCl)O)CCN(CC(CCl)O)CC(CCl)O)O	0.051	0.111	0.078	0.195	0.258	0.232	0.004	0.854	0.529	0.312	0.77
Compound_713	Nc1cccc(n1)O	0.42	0.25	0.789	0.563	0.403	0.371	0.134	0.166	0.841	0.081	0.173
Compound_714	C1CC(OCC2OC2)CCC1CC1CCC(CC1)OCC1OC1	0.982	0.533	0.089	0.491	0.941	0.21	0.957	0.643	0.793	0.989	0.912
Compound_715	CC(CN=Cc1cccs1)C	0.525	0.294	0.283	0.448	0.165	0.566	0.894	0.451	0.519	0.787	0.415
Compound_716	COc1cc(ccc1N=Nc1ccc(cc1)OC)N=Nc1cccc(c1)S(=O)(=O)[O-]	0.79	0.474	0.964	0.499	0.647	0.685	0.5	0.734	0.482	0.452	0.127
Compound_717	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccc(cc1)C)c1ccc(cc1)C	0.302	0.695	0.987	0.619	0.884	0.721	0.998	0.662	0.488	0.755	0.879
Compound_718	CN(C(=O)C1CCC(=O)N1)C	0.011	0.259	0.063	0.304	0.011	0.014	0.0	0.026	0.3	0.013	0.184
Compound_719	CCCCCCCCC=CCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCC=CCCCCCCCC	0.211	0.356	0.14	0.461	0.02	0.3	0.07	0.479	0.458	0.307	0.128
Compound_720	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CC	0.894	0.061	0.139	0.726	0.117	0.188	0.763	0.587	0.118	0.855	0.565
Compound_721	COC(C(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CC(C1=CC(=O)C=CC21C)F)F)(C)C)OC	0.881	0.99	0.006	0.954	0.89	0.905	0.731	0.477	0.283	0.348	0.225
Compound_722	CCCCCCCCCCCC[Sn](SCC(=O)OCCCCCCCCCCCC)(SCC(=O)OCCCCCCCCCCCC)CCCCCCCCCCCC	0.701	0.048	0.121	0.65	0.96	0.975	0.998	0.961	0.708	0.993	0.711
Compound_723	CCCCCCCCCCc1cc(C)ccc1S(=O)(=O)Nc1cccc2c1nccc2	0.623	0.523	0.883	0.37	0.444	0.565	0.704	0.926	0.42	0.904	0.162
Compound_724	[O-]P(=O)(OCCOc1ccccc1)[O-]	0.514	0.407	0.886	0.704	0.36	0.035	0.985	0.788	0.781	0.844	0.57
Compound_725	OCCCCc1ccc(cc1)C	0.474	0.118	0.179	0.529	0.06	0.156	0.684	0.24	0.171	0.319	0.041
Compound_726	CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1C)c1ccc(cc1)S(=O)(=O)O	0.557	0.432	0.831	0.311	0.461	0.568	0.19	0.046	0.4	0.033	0.281
Compound_727	COC(=O)CCN(C(=O)c1c(I)cc(c(c1I)N)I)c1ccccc1	0.399	0.602	0.381	0.582	0.434	0.317	0.975	0.843	0.361	0.02	0.283
Compound_728	CCCC[Sn]12OCCN(CCO1)CCO2	0.474	0.252	0.058	0.206	0.742	0.85	0.051	0.722	0.491	0.474	0.714
Compound_729	BrCC1(OCC(O1)COc1ccc(cc1)c1ccccc1)c1ccc(cc1Cl)Cl	0.17	0.567	0.87	0.782	0.946	0.927	0.555	0.855	0.431	0.966	0.98
Compound_730	OCCCCCCCCC=CC=CCC	0.967	0.206	0.144	0.549	0.276	0.162	0.951	0.797	0.132	0.96	0.654
Compound_731	CCCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OC(=O)CCC)C	0.945	0.708	0.027	0.478	0.979	0.961	0.11	0.395	0.1	0.997	0.973
Compound_732	Oc1c2cccc(c2ccc1S(=O)(=O)NC(C)(C)C)NS(=O)(=O)C	0.101	0.439	0.453	0.448	0.477	0.653	0.123	0.351	0.394	0.968	0.458
Compound_733	COC(=O)C=Cc1ccc(cc1)N	0.9	0.298	0.853	0.752	0.379	0.856	0.994	0.868	0.889	0.776	0.343
Compound_734	CCCCCCCCNc1cc2c(cc1C)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)N(CC)CC	0.236	0.709	0.957	0.464	0.774	0.693	0.985	0.606	0.572	0.435	0.771
Compound_735	CCOC(OC(c1ccccc1)C)C	0.257	0.162	0.892	0.566	0.044	0.447	0.985	0.333	0.29	0.932	0.484
Compound_736	O=C(Nc1ccc(cc1)N=Nc1cc(C)c(c(c1)C(=O)[O-])O)Nc1ccc(cc1)N=Nc1cc(C)c(c(c1)C(=O)[O-])O	0.854	0.794	0.997	0.613	0.95	0.858	0.609	0.179	0.483	0.724	0.378
Compound_737	[O-]S(=O)(=O)c1ccc(cc1N=Nc1cc(C)c(cc1C)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)c1ccccc1)S(=O)(=O)[O-]	0.709	0.495	1.001	0.728	0.738	0.645	0.59	0.982	0.511	0.494	0.343
Compound_738	CC(=O)C(C(=O)C)N=Nc1ccccc1	0.871	0.333	0.98	0.705	0.239	0.492	0.82	0.817	0.522	0.758	0.697
Compound_739	CCN=C(C=C(C=CC=C(C=Cc1c(C)cc(c(c1C)C)OC)C)C)O	0.656	0.497	0.977	0.633	0.303	0.868	0.214	0.763	0.818	0.049	0.422
Compound_740	OCC(C1OCOC1C(C=O)O)O	0.066	0.233	0.046	0.326	0.07	0.55	0.011	0.014	0.158	0.83	0.271
Compound_741	CC(=O)NC(C(=O)OCC)CCCNC(=N)N	0.031	0.111	0.152	0.257	0.037	0.133	0.001	0.027	0.363	0.006	0.034
Compound_742	CC(c1ccccc1)CC(c1ccc(c(c1)C)C)c1ccccc1	0.765	0.387	0.304	0.472	0.735	0.738	0.982	0.594	0.635	0.998	0.667
Compound_743	C1CCCC2COCC32C(=CCCC1)CC3	0.957	0.426	0.594	0.663	0.661	0.607	0.97	0.697	0.462	0.999	0.86
Compound_744	BrCC1(CBr)COP(=O)(OC1)OP1(=O)OCC(CO1)(CBr)CBr	0.797	0.545	0.511	0.656	0.253	0.598	0.974	0.999	0.497	0.684	0.784
Compound_745	CCOC(=O)CCCCCC1CCCC1O	0.75	0.317	0.132	0.653	0.166	0.067	0.933	0.401	0.044	0.604	0.149
Compound_746	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C2(C1(C)C)C=Cc1c2cccc1	0.866	0.573	0.822	0.718	0.976	0.381	0.712	0.843	0.413	0.583	0.555
Compound_747	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)n1cnc(n1)Cl)Cl)C(CC)(C)C)(C)C	0.517	0.66	0.808	0.634	0.5	0.772	0.808	0.661	0.417	0.87	0.525
Compound_748	O=C(OC(C)(C)C)C[Si](C)(C)C	0.823	0.074	0.1	0.552	0.121	0.251	0.736	0.98	0.724	0.414	0.333
Compound_749	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc(c(c1)O)C(=O)c1ccccc1	0.744	0.617	0.943	0.808	0.81	0.873	0.862	0.885	0.41	0.234	0.192
Compound_750	COC(=O)NC(S(=O)(=O)c1ccc(cc1)C)C(=O)O	0.09	0.267	0.08	0.195	0.536	0.17	0.015	0.07	0.406	0.039	0.206
Compound_751	OCC(C(C(C(=O)COC1OC(CO)C(C(C1O)O)O)O)O)O	0.168	0.182	0.028	0.468	0.099	0.392	0.021	0.013	0.247	0.595	0.007
Compound_752	CCC(COc1ccc(cc1C)N=Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)[O-])O	0.468	0.629	0.224	0.35	0.64	0.654	0.103	0.892	0.312	0.428	0.227
Compound_753	N#[N+]c1ccc(c(c1)Cl)N1CCCC1	0.854	0.509	0.244	0.58	0.424	0.568	0.967	0.979	0.841	0.374	0.289
Compound_754	COCc1cc(ccc1C(CC)C)N(=O)=O	0.671	0.398	0.349	0.623	0.395	0.444	0.974	0.818	0.735	0.839	0.864
Compound_755	CCCCn1c2ccccc2c2c1ccc(c2)C=O	0.63	0.628	0.136	0.562	0.557	0.947	0.954	0.801	0.475	0.237	0.607
Compound_756	CCOC(OCC(OC(OCC)C)C)C	0.695	0.032	0.61	0.53	0.089	0.112	0.992	0.603	0.369	0.996	0.766
Compound_757	ClCCOC(=O)c1ccc(c(c1)N(=O)=O)C	0.588	0.383	0.979	0.716	0.391	0.372	0.983	0.865	0.469	0.956	0.77
Compound_758	Cc1ccc(c(c1)C(=O)c1ccccc1)F	0.92	0.412	0.82	0.646	0.094	0.479	0.554	0.801	0.943	0.997	0.863
Compound_759	COC=CC(=C)O[Si](C)(C)C	0.843	0.134	0.189	0.699	0.453	0.161	0.993	0.983	0.907	0.986	0.672
Compound_760	ClCc1ccc2c3c1cccc3CC2	0.651	0.649	0.938	0.633	0.64	0.833	0.989	0.969	0.987	0.996	0.977
Compound_761	N1CCN(CC1)c1nccnc1	0.019	0.391	0.005	0.284	0.223	0.106	0.001	0.026	0.42	0.026	0.035
Compound_762	Oc1ccccc1c1cc[nH]n1	0.627	0.575	0.98	0.694	0.702	0.68	0.011	0.86	0.742	0.03	0.901
Compound_763	CC(=O)OC1C(C)OC=CC1OC(=O)C	0.843	0.301	0.562	0.608	0.662	0.339	0.975	0.995	0.92	0.418	0.348
Compound_764	CCN(c1ccc(c(c1)C)N=Nc1snc(n1)c1ccccc1)CC[N+](Cc1ccccc1)(C)C	0.302	0.769	0.821	0.748	0.546	0.932	0.949	0.973	0.631	0.25	0.392
Compound_765	CCCCc1ccc(cc1)N=Nc1c(O)c(cc2c1cccc2)C(=O)[O-]	0.809	0.729	0.824	0.531	0.948	0.941	0.972	0.4	0.511	0.982	0.699
Compound_766	CCCCCCS(=O)S(=O)CCCCCC	0.683	0.098	0.136	0.534	0.133	0.113	0.995	0.539	0.537	1.0	0.491
Compound_767	CCCCCCCCCCCC(=O)N(CCO)CCN	0.1	0.082	0.028	0.323	0.016	0.258	0.007	0.014	0.087	0.018	0.2
Compound_768	CCC(=O)CCC1C(C)CCCC1(C)C	0.979	0.133	0.344	0.557	0.101	0.024	0.562	0.149	0.132	1.0	0.723
Compound_769	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O)Cl	0.633	0.719	0.915	0.623	0.745	0.702	0.198	0.572	0.404	0.837	0.38
Compound_770	CCCCC(COC(=O)C(=C)C)C	0.968	0.084	0.065	0.682	0.379	0.044	0.98	0.952	0.891	1.0	0.972
Compound_771	CCCCCCCCCCCC=C(C(=O)OC)Br	1.002	0.103	0.364	0.771	0.847	0.41	0.999	0.999	1.008	1.0	0.957
Compound_772	Cc1ccc(cc1)c1cc(=CC=CC2=[N+](C)c3c(C2(C)C)cccc3)n(c(c1)c1ccc(cc1)C)Nc1ccccc1C	0.723	0.685	0.369	0.559	0.925	0.875	0.982	0.974	0.574	0.345	0.641
Compound_773	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)Cl)CC	0.762	0.267	0.593	0.728	0.116	0.223	0.861	0.804	0.478	0.999	0.887
Compound_774	[NH3+]C(c1ccc(cc1)O)C(=O)Cl	0.322	0.217	0.345	0.607	0.216	0.328	0.007	0.914	0.378	0.243	0.95
Compound_775	Brc1ccc(c(c1)F)C	0.984	0.081	0.733	0.684	0.137	0.525	0.996	0.504	0.548	0.999	0.303
Compound_776	CC(C[N+](C)(C)C)NC(=O)C(=C)C	0.034	0.178	0.009	0.396	0.02	0.004	0.0	0.382	0.283	0.166	0.357
Compound_777	NC(=O)NN=C1C=C2CC(N(C2=CC1=O)C)S(=O)(=O)[O-]	0.443	0.452	0.262	0.205	0.237	0.364	0.028	0.797	0.406	0.004	0.447
Compound_778	Nc1cccc(c1C)C(F)(F)F	0.818	0.339	0.912	0.629	0.272	0.049	0.977	0.949	0.265	0.852	0.508
Compound_779	O=C1c2ccccc2c2c3c1cccc3c1c(c2)c2c3ccccc3C(=O)c3c2c(n1)ccc3	0.884	0.781	0.99	0.672	0.958	0.877	0.997	0.791	0.607	0.501	0.994
Compound_780	CCCCCCCCCCCC=CCC1CC(=O)OC1=O	0.939	0.189	0.483	0.639	0.548	0.06	1.0	0.994	0.836	0.999	0.798
Compound_781	CC(=CC1CC2CC1C=C2)C(=O)C	0.976	0.491	0.448	0.603	0.538	0.069	0.318	0.961	0.479	0.998	0.936
Compound_782	O=C1N(CC(CN2C(=O)N(C(C2=O)(C)C)CC2OC2)OCC2OC2)C(=O)C(N1CC1OC1)(C)C	0.222	0.606	0.15	0.485	0.874	0.465	0.099	0.083	0.42	0.974	0.81
Compound_783	[NH2+]1CCC(CC1)OC(c1ccccc1)c1ccccc1	0.008	0.339	0.215	0.328	0.054	0.397	0.047	0.439	0.092	0.018	0.145
Compound_784	N#CCCNCCCNCCNCCCNCCC#N	0.035	0.116	0.022	0.332	0.131	0.033	0.0	0.193	0.341	0.15	0.408
Compound_785	CCCCCCOc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)OC(CCCCCC)C	0.804	0.719	0.681	0.763	0.79	0.986	0.984	0.927	0.676	0.964	0.944
Compound_786	CC(COC(=O)CC(C(=O)OCC(C)C)S)C	0.52	0.119	0.017	0.656	0.19	0.257	0.985	0.747	0.496	0.989	0.712
Compound_787	CC(CC=NCCN=CCC(O)C)O	0.102	0.116	0.434	0.505	0.062	0.032	0.097	0.039	0.026	0.1	0.279
Compound_788	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)C(=O)N	0.896	0.778	0.973	0.699	0.892	0.896	0.963	0.102	0.478	0.661	0.737
Compound_789	OC(C[n+]1cccc(c1)C(=O)[O-])COc1ccc(cc1)C(S(=O)(=O)[O-])O	0.254	0.45	0.137	0.492	0.13	0.426	0.039	0.49	0.247	0.158	0.519
Compound_790	OCCOCCOc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(OCC(O)C)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.862	0.529	0.775	0.412	0.791	0.737	0.705	0.608	0.407	0.062	0.747
Compound_791	Oc1cc(c2c(c1N=Nc1c3ccc(cc3cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-]	0.755	0.521	0.978	0.595	0.688	0.686	0.715	0.987	0.466	0.48	0.171
Compound_792	CCCCC(C=NNC(=O)c1ccccc1)CC	0.756	0.21	0.689	0.431	0.027	0.35	0.016	0.115	0.426	0.931	0.191
Compound_793	CSc1cc(ccc1OC(=O)c1ccccc1)C(=O)C[NH2+]C(CCc1ccc(cc1)OC)C	0.297	0.517	0.616	0.491	0.598	0.648	0.469	0.387	0.329	0.038	0.403
Compound_794	CC(=O)C1CCC2=C(C1)C(C)(C)CCC2	0.988	0.568	0.575	0.601	0.356	0.405	0.141	0.731	0.531	1.0	0.476
Compound_795	OCC(COC(=O)C)(COC(=O)C)COCC(COC(=O)C)(COC(=O)C)CO	0.768	0.031	0.065	0.578	0.235	0.287	0.822	0.187	0.698	0.17	0.793
Compound_796	C=CC(=O)OC(COC(=O)NC1CCC(CC1C)CC1(CCCCC1C)NC(=O)OCC(OC(=O)C=C)C)C	0.578	0.554	0.424	0.498	0.643	0.96	0.118	0.988	0.453	0.553	0.417
Compound_797	CCOC(=O)CN1CC(=O)CC1=O	0.06	0.425	0.423	0.624	0.092	0.046	0.277	0.877	0.38	0.864	0.454
Compound_798	O=CC=Cc1ccc(c(c1)OC)OC(=O)C	0.837	0.266	0.848	0.738	0.366	0.119	0.677	0.45	0.822	0.92	0.375
Compound_799	CCn1c(O)c(N=Nc2ccc(cc2)C(=O)Nc2ccc(cc2)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)O)c(c(c1=O)CS(=O)(=O)O)C	0.691	0.498	1.001	0.732	0.665	0.788	0.992	0.923	0.415	0.68	0.482
Compound_800	CCCCCCCCC(CCNCCOC(=O)C(=C)C)C	0.116	0.199	0.01	0.477	0.287	0.075	0.561	0.075	0.637	0.723	0.606
Compound_801	CC1OCC=C1SC1(S)CCOC1C	0.451	0.482	0.128	0.555	0.648	0.513	0.961	0.904	0.641	0.969	0.866
Compound_802	CCN([Si](c1c(F)c(F)c(c(c1F)F)F)(C)C)CC	0.465	0.467	0.547	0.592	0.194	0.499	0.83	0.787	0.511	0.679	0.103
Compound_803	N#CC(c1cscc1)C1CCCCC1	0.913	0.434	0.118	0.52	0.5	0.537	0.996	0.127	0.693	0.996	0.516
Compound_804	COC(=O)C(c1cccs1)C1CCCCC1	0.617	0.426	0.133	0.463	0.246	0.439	0.994	0.952	0.688	0.932	0.064
Compound_805	COC(CCn1c(=N)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2)C	0.695	0.757	0.922	0.492	0.052	0.499	0.95	0.891	0.606	0.013	0.282
Compound_806	CCCCOC(=O)C(Br)C	0.785	0.024	0.228	0.764	0.62	0.125	0.998	0.992	0.772	0.923	0.919
Compound_807	CCCCCC[Si](O[Si](C=C)(C)C)(O[Si](C=C)(C)C)O[Si](C=C)(C)C	0.884	0.207	0.06	0.653	0.395	0.378	1.0	0.99	0.927	0.997	0.641
Compound_808	ClC(c1c(F)cccc1Cl)Cl	0.976	0.104	0.84	0.673	0.457	0.375	0.995	0.98	0.74	0.999	0.304
Compound_809	CC[n+]1c(C)oc2c1cc(C)c(c2)C	0.319	0.515	0.862	0.629	0.075	0.11	0.074	0.911	0.62	0.834	0.534
Compound_810	CCCC1OC(=O)C(=O)C1C	0.768	0.258	0.051	0.522	0.023	0.059	0.986	0.189	0.347	0.15	0.5
Compound_811	ClCc1nnc(n1c1sc(cc1C(c1ccccc1Cl)Br)Br)C	0.488	0.76	0.52	0.589	0.554	0.74	0.993	0.901	0.872	0.138	0.299
Compound_812	CCC(c1ccc2c(c1)ccc(c2)C)C	0.803	0.568	0.399	0.62	0.147	0.127	0.801	0.976	0.75	1.0	0.878
Compound_813	Clc1ccc(cc1)c1ccccc1C[NH+]1CCN(CC1)CC=Cc1ccccc1	0.063	0.42	0.126	0.348	0.288	0.644	0.023	0.082	0.418	0.002	0.044
Compound_814	OC1CCC2(C3(C1)OC3CC1C2CCC2(C1CC(C2(O)C(=O)C)C)C)C	0.786	0.953	0.045	0.632	0.905	0.894	0.011	0.614	0.093	0.872	0.534
Compound_815	OC1C=Cc2c1cccc2	0.436	0.395	0.619	0.547	0.141	0.03	0.958	0.741	0.56	0.857	0.891
Compound_816	ClC=CC(=C(Cl)Cl)Cl	0.953	0.418	0.63	0.613	0.708	0.765	0.996	0.993	0.666	0.999	0.882
Compound_817	CC(C1CCCCC1C)O	0.928	0.158	0.056	0.469	0.089	0.024	0.931	0.237	0.438	0.768	0.118
Compound_818	CC1Cc2c(N1C=CC1=[N+](C)c3c(C1(C)C)cc(cc3)OCc1ccccc1)cccc2	0.548	0.633	0.027	0.557	0.962	0.918	0.458	0.937	0.677	0.78	0.894
Compound_819	CCCCOC(=O)C(Br)(C)C	0.742	0.022	0.179	0.76	0.649	0.146	0.995	0.957	0.77	0.863	0.869
Compound_820	OCC(CN(CC(C)C)CC(C)C)O	0.025	0.119	0.049	0.117	0.05	0.024	0.004	0.118	0.187	0.053	0.057
Compound_821	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)NC(=O)C)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)NC(=O)C)S(=O)(=O)[O-]	0.802	0.538	0.974	0.512	0.805	0.71	0.818	0.985	0.485	0.097	0.245
Compound_822	Clc1ccc(cc1C(F)(F)F)N1CCNCC1	0.188	0.488	0.062	0.388	0.362	0.316	0.239	0.664	0.451	0.025	0.1
Compound_823	CCOC(=O)C1NCc2c(C1)cccc2	0.124	0.347	0.775	0.452	0.017	0.004	0.007	0.059	0.242	0.194	0.154
Compound_824	Cc1c(OCCO)cccc1C	0.108	0.18	0.476	0.562	0.174	0.011	0.609	0.513	0.148	0.835	0.221
Compound_825	CC(OC(=O)C1CCC(=O)N1)CCCCCC	0.065	0.409	0.028	0.377	0.059	0.037	0.03	0.052	0.407	0.5	0.108
Compound_826	[O-]CCC[O-]	0.805	0.059	0.298	0.561	0.045	0.052	0.919	0.811	0.586	0.808	0.936
Compound_827	NC(=O)C1CCCN1C(=O)OC(C)(C)C	0.013	0.334	0.005	0.257	0.023	0.034	0.001	0.136	0.213	0.014	0.115
Compound_828	Cc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)C)C	0.957	0.413	0.929	0.685	0.845	0.375	0.904	0.802	0.779	0.999	0.86
Compound_829	CCCCCCCCCCCCCCCCC=C(OS(=O)(=O)[O-])OC(=O)C	0.896	0.113	0.167	0.463	0.407	0.387	1.0	0.992	0.498	0.999	0.387
Compound_830	CCCCCCCCCCCCCCC=C(OS(=O)(=O)[O-])OC(=O)C	0.896	0.113	0.167	0.463	0.407	0.387	1.0	0.992	0.498	0.999	0.387
Compound_831	CCOC1=C(C)OC(C1=O)C	0.803	0.392	0.631	0.464	0.016	0.074	0.938	0.29	0.283	0.982	0.898
Compound_832	COC1Cc2c(OC1c1ccc(c(c1)O)O)cc(cc2O)O	0.164	0.736	0.719	0.568	0.966	0.251	0.135	0.613	0.234	0.025	0.536
Compound_833	CCSCc1ccccc1O	0.424	0.272	0.922	0.684	0.364	0.193	0.313	0.397	0.277	0.959	0.426
Compound_834	CCCCCCCCCCCCCCCCCCCCNC(=O)C=C	0.361	0.06	0.076	0.469	0.144	0.499	0.697	0.96	0.818	0.963	0.434
Compound_835	CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO	0.925	0.054	0.063	0.713	0.121	0.174	0.808	0.116	0.252	0.896	0.571
Compound_836	CCOc1cc(O)ccc1OC	0.766	0.166	0.822	0.676	0.788	0.167	0.758	0.046	0.363	0.719	0.546
Compound_837	CC(=O)Nc1ccc2c(c1)c(cc(c2N=Nc1cc(C)cc(c1O)N(=O)=O)O)S(=O)(=O)O	0.674	0.462	0.977	0.446	0.815	0.666	0.338	0.955	0.446	0.294	0.43
Compound_838	c1ccc(cc1)N=Nc1ncc[nH]1	0.816	0.605	0.362	0.607	0.341	0.842	0.002	0.513	0.88	0.423	0.53
Compound_839	CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC	0.924	0.832	0.314	0.665	0.086	0.854	0.992	0.834	0.962	0.635	0.262
Compound_840	N#CCCN(c1ccc(c(c1)C)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.84	0.556	0.607	0.708	0.787	0.737	0.996	0.988	0.544	0.873	0.91
Compound_841	N#CCCN(C(N1C(=O)CCC1=O)C)c1ccc(c(c1)C)N=Nc1ccc(cc1)N(=O)=O	0.781	0.531	0.629	0.583	0.564	0.759	0.987	0.773	0.462	0.127	0.648
Compound_842	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(CO)CO	0.784	0.06	0.107	0.724	0.073	0.152	0.578	0.575	0.082	0.677	0.765
Compound_843	Brc1ccc(cc1)c1ccc(cc1)C(Cc1ccccc1)O	0.131	0.555	0.639	0.652	0.296	0.677	0.831	0.719	0.451	0.787	0.713
Compound_844	CC[n+]1c(C)sc2c1cc(Cl)cc2	0.524	0.494	0.893	0.676	0.5	0.667	0.118	0.815	0.895	0.957	0.641
Compound_845	CC1=[N+](CCCCS(=O)(=O)[O-])c2c(C1(C)C)c1ccccc1cc2	0.443	0.642	0.51	0.497	0.282	0.539	0.987	0.807	0.077	0.546	0.455
Compound_846	CC1=CC(=C(c2ccccc2S(=O)(=O)[O-])c2cc(C)c(c(c2)Br)O)C=C(C1=O)Br	0.831	0.619	0.493	0.608	0.71	0.67	0.275	0.994	0.421	0.997	0.27
Compound_847	BrC1=CC(=C(c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(c(c2)Br)O)C(=C(C1=O)Br)C	0.835	0.619	0.567	0.658	0.711	0.663	0.692	0.999	0.399	0.998	0.276
Compound_848	CN(c1ccccc1N)C	0.904	0.289	0.94	0.506	0.118	0.037	0.79	0.994	0.891	0.978	0.458
Compound_849	O=C(c1ccc(cc1)O)C(=O)[O-]	0.423	0.112	0.3	0.428	0.422	0.837	0.966	0.338	0.379	0.056	0.585
Compound_850	Oc1ccc(c2c1C(O)c1ccccc1C2O)O	0.651	0.798	0.292	0.623	0.841	0.509	0.468	0.546	0.492	0.914	0.928
Compound_851	CCCCCCCCCCCCCCCCOc1ccc(cc1S(=O)(=O)O)C(=O)CSc1nnnn1c1ccccc1	0.766	0.627	0.3	0.406	0.532	0.65	0.687	0.497	0.397	0.137	0.452
Compound_852	CCCCCCCCCC(=O)OCCCN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(SC)cc2	0.214	0.614	0.158	0.341	0.636	0.626	0.107	0.689	0.179	0.069	0.431
Compound_853	O=C1NC(=O)NC1CCCC1NC(=O)NC1=O	0.108	0.177	0.132	0.292	0.123	0.246	0.002	0.048	0.396	0.389	0.299
Compound_854	CCOC(=NNC(=O)OCC)C	0.494	0.116	0.75	0.483	0.096	0.113	0.1	0.095	0.336	0.626	0.405
Compound_855	CCCC1OP(=S)(OCC1(C)C)OP1(=S)OCC(C(O1)CCC)(C)C	0.765	0.679	0.179	0.56	0.171	0.393	0.991	0.753	0.579	0.991	0.471
Compound_856	CC1CS(=O)(=O)C(=CS1(=O)=O)C	0.418	0.537	0.366	0.614	0.3	0.052	0.963	0.997	0.595	0.939	0.141
Compound_857	OC(=O)C1CCSCN1	0.009	0.21	0.033	0.186	0.143	0.003	0.0	0.044	0.276	0.008	0.148
Compound_858	CCC(CCC1C(C)CCCC1(C)C)O	0.928	0.238	0.08	0.556	0.186	0.054	0.699	0.662	0.299	0.995	0.618
Compound_859	OC(c1ccc(cc1)F)(C1CC1)C1CC1	0.647	0.329	0.643	0.636	0.512	0.269	0.964	0.408	0.624	0.943	0.56
Compound_860	CCCC(C(CC)O)O	0.825	0.128	0.086	0.532	0.069	0.06	0.809	0.211	0.462	0.854	0.192
Compound_861	C=C(c1ccccc1)CC(c1ccccc1)(CC(c1ccccc1)(C)C)C	0.911	0.515	0.213	0.534	0.877	0.915	0.996	0.579	0.867	0.997	0.882
Compound_862	COCOC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CCCC(=O)NC1(OC)C(=O)N2C1SCC(=C2C(=O)OCOC)COC(=O)N	0.527	0.488	0.001	0.18	0.412	0.458	0.017	0.076	0.407	0.481	0.471
Compound_863	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N	0.853	0.44	0.992	0.542	0.841	0.795	0.432	0.974	0.497	0.224	0.215
Compound_864	[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1c(Cl)c(C)c(cc1S(=O)(=O)[O-])Cl	0.745	0.554	0.975	0.602	0.744	0.66	0.943	0.91	0.421	0.946	0.222
Compound_865	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O	0.877	0.459	0.993	0.587	0.776	0.693	0.077	0.983	0.422	0.527	0.388
Compound_866	CC(=O)C1CCC(C23C41C2CC(C4(C)C)C3)(C)C	0.979	0.631	0.102	0.347	0.485	0.212	0.052	0.047	0.35	0.998	0.484
Compound_867	C=CC[N+]12CN3CN(C2)CN(C1)C3	0.223	0.455	0.296	0.441	0.397	0.137	0.01	0.993	0.19	0.928	0.303
Compound_868	COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1)C(=O)N	0.825	0.778	0.965	0.665	0.894	0.879	0.993	0.111	0.422	0.661	0.737
Compound_869	CNC1CCS(=O)(=O)C1	0.024	0.418	0.036	0.26	0.057	0.032	0.001	0.504	0.596	0.172	0.224
Compound_870	CC(=CCCc1ccccn1)CCC=C(C)C	0.245	0.292	0.811	0.524	0.079	0.633	0.038	0.918	0.883	0.203	0.333
Compound_871	CCNC(=O)C(C(CC)C)CC(C)C	0.069	0.097	0.328	0.232	0.004	0.013	0.001	0.048	0.427	0.922	0.208
Compound_872	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CO	0.764	0.068	0.025	0.573	0.244	0.205	0.982	0.185	0.107	0.531	0.349
Compound_873	O=C(C(C(=O)C(C)(C)C)Cl)Nc1ccc(cc1Cl)Cl	0.944	0.556	0.757	0.632	0.726	0.6	0.963	0.952	0.427	0.981	0.726
Compound_874	CC1=NN(C(=O)C1N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-]	0.488	0.554	0.993	0.591	0.602	0.724	0.87	0.958	0.405	0.168	0.253
Compound_875	COc1ccc(cc1)C=C(C=O)C	0.907	0.494	0.786	0.717	0.193	0.821	0.829	0.49	0.904	0.966	0.889
Compound_876	CC(=O)Nc1ccc2c(c1)C(=O)C(C2=O)c1nc2ccccc2cc1O	0.593	0.763	0.843	0.573	0.784	0.8	0.952	0.937	0.704	0.219	0.824
Compound_877	COC(=O)CC1=C2N=C(C(=C2C(=O)OC)C)C=C2N=C(C(=C2CC)C)C=C2N=C(C=C3N=C1C(CCC(=O)OC)C3C)C(=C2C=C)C	0.667	0.572	0.787	0.594	0.686	0.666	0.778	0.996	0.377	0.695	0.891
Compound_878	CC(CC)COC=O	0.768	0.026	0.103	0.465	0.033	0.059	0.988	0.083	0.705	0.862	0.847
Compound_879	ClCCOCCOc1cccc(c1CC(C)C)CC(C)C	0.21	0.296	0.906	0.628	0.489	0.121	0.624	0.941	0.81	0.985	0.745
Compound_880	CCCCCCCCCCCCCC[SiH2]C(Cl)Cl	0.997	0.105	0.309	0.654	0.416	0.415	0.993	0.997	0.938	1.0	0.947
Compound_881	CCCCOC(=O)c1ccc(c(c1)N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)Oc1cc(NC(=O)C(Oc2ccc(cc2C(CC)(C)C)C(CC)(C)C)CC)c(c(c1C)Cl)O	0.698	0.629	0.91	0.549	0.739	0.661	0.885	0.433	0.411	0.721	0.393
Compound_882	[O-]S(=O)(=O)c1cccc2c1ccc1c2onn1	0.823	0.484	0.965	0.468	0.527	0.7	0.867	0.921	0.458	0.427	0.337
Compound_883	O=CCCCCC=CC	0.903	0.069	0.268	0.539	0.142	0.164	1.0	0.943	0.763	0.999	0.873
Compound_884	O=C(c1ccc2c(c1)n(c(n2)N)S(=O)(=O)C(C)C)c1ccccc1	0.414	0.528	0.679	0.572	0.509	0.818	0.975	0.264	0.574	0.009	0.442
Compound_885	CCC(NC(=O)C(C(CC)C)C(CC)C)C	0.086	0.03	0.285	0.269	0.004	0.027	0.001	0.031	0.457	0.963	0.201
Compound_886	OCC(OC(=O)CC)C	0.611	0.028	0.063	0.568	0.093	0.039	0.859	0.435	0.142	0.369	0.606
Compound_887	SP(=O)(SCc1ccccc1)OCc1ccccc1	0.569	0.567	0.178	0.321	0.331	0.224	0.999	0.007	0.757	0.993	0.628
Compound_888	CCCCCCCCNc1ccc2c(c1)C1(OC(=O)c3c1cccc3)c1c(O2)cc(cc1)N(CC)CC	0.568	0.689	0.923	0.49	0.701	0.529	0.829	0.482	0.98	0.512	0.778
Compound_889	CC[n+]1c(C)sc2c1ccc1c2cccc1	0.419	0.605	0.911	0.73	0.408	0.627	0.123	0.966	0.771	0.971	0.673
Compound_890	CN(CCOc1ccc2c(c1)oc1c(c2=O)ccc(c1)OCCN(C)C)C	0.655	0.713	0.271	0.531	0.699	0.646	0.378	0.51	0.404	0.085	0.123
Compound_891	COc1ccc2c(c1)sc([n+]2C)C=C(c1c(C)n(n(c1=O)c1ccccc1)C)C=c1sc2c(n1C)cccc2	0.696	0.738	0.217	0.601	0.655	0.689	0.855	0.63	0.578	0.91	0.42
Compound_892	O=C(C=C(N)C)NCCCCCCNC(=O)C=C(N)C	0.059	0.15	0.049	0.401	0.117	0.061	0.005	0.259	0.698	0.004	0.289
Compound_893	CC(c1ccccc1)(C[Sn](=O)CC(c1ccccc1)(C)C)C	0.808	0.481	0.557	0.582	0.972	0.98	0.991	0.098	0.804	0.991	0.716
Compound_894	O=C1c2cc(ccc2C(=O)c2c1cccc2N(=O)=O)S(=O)(=O)[O-]	0.764	0.462	0.793	0.485	0.681	0.7	0.952	0.995	0.412	0.751	0.516
Compound_895	c1ccc(c(c1)OCC1OC1)C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1	0.171	0.521	0.799	0.695	0.98	0.757	0.915	0.977	0.466	0.993	0.992
Compound_896	CCO[Si](OCC)(OCC)CCCN(CC(CCl)O)CC(CCl)O	0.339	0.111	0.122	0.287	0.095	0.245	0.037	0.613	0.471	0.313	0.5
Compound_897	CCCCCCC(OP(=O)(O)O)CC(C(CCCCCCCC(=O)O)Cl)Cl	0.88	0.119	0.012	0.337	0.618	0.264	0.981	0.711	0.083	0.858	0.334
Compound_898	BrCC(C(c1ccccc1)Br)Br	0.706	0.165	0.945	0.698	0.295	0.362	0.998	0.969	0.642	0.998	0.614
Compound_899	CCN(c1ccc(cc1)N=Nc1scc[n+]1C)CC	0.671	0.724	0.971	0.705	0.174	0.888	0.151	0.955	0.86	0.846	0.202
Compound_900	CCCCCCCCCCCCCCCCC=C[N+](Cc1ccccc1)(CCO)CCO	0.186	0.332	0.409	0.548	0.028	0.855	0.458	0.647	0.892	0.027	0.235
Compound_901	COP(=O)(NSC(=O)C)OC	0.767	0.107	0.719	0.435	0.198	0.143	0.309	0.532	0.355	0.235	0.611
Compound_902	COc1cccc(c1C(=O)C=Cc1ccccc1)O	0.823	0.74	0.941	0.821	0.835	0.583	0.983	0.934	0.812	0.532	0.877
Compound_903	NC(=O)C(Oc1ccc(cc1Cl)Cl)C	0.111	0.336	0.808	0.442	0.078	0.215	0.23	0.105	0.568	0.72	0.138
Compound_904	CCCCCCCCCCCCCCCCCCOC(=O)CC(SCCCCCCCCCCCCC)C	0.741	0.051	0.222	0.726	0.574	0.2	0.999	0.929	0.479	0.999	0.9
Compound_905	[O-]C(=O)C(=C(C(=O)[O-])C(=O)[O-])C(=O)[O-]	0.844	0.12	0.129	0.313	0.226	0.037	0.727	0.908	0.763	0.981	0.995
Compound_906	CCC(C1NC(=O)C(NC(=O)CCCSCC(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)OC)C	0.59	0.565	0.158	0.306	0.254	0.728	0.076	0.057	0.314	0.104	0.399
Compound_907	CCCCC[N+](CCCC)(CCCC)CCCC	0.455	0.832	0.314	0.665	0.035	0.587	0.965	0.834	0.794	0.635	0.262
Compound_908	CCCCCCCCCCCCCCCCOP(=O)OCCCCCCCCCCCCCCCC	0.946	0.126	0.24	0.628	0.199	0.112	1.0	0.823	0.877	0.999	0.373
Compound_909	CCCN(CC(CO)O)CCC	0.025	0.116	0.046	0.107	0.058	0.028	0.006	0.013	0.067	0.141	0.053
Compound_910	OC(=O)CC1CCC(=O)N1C	0.08	0.287	0.021	0.15	0.011	0.049	0.019	0.073	0.236	0.012	0.074
Compound_911	CCC(C=CC(=O)O)CC	0.63	0.035	0.014	0.329	0.65	0.06	0.991	0.452	0.797	0.765	0.745
Compound_912	O=C1C(=CC(=C(c2ccccc2S(=O)(=O)[O-])c2cc(Br)c(c(c2)Br)O)C=C1Br)Br	0.855	0.64	0.634	0.64	0.711	0.663	0.812	0.999	0.396	0.997	0.285
Compound_913	C1CN2CCCc3c2c(C1)cc(c3)N=Nc1ccc(cc1)N=Nc1ccc(cc1)N=Nc1cc2CCCN3c2c(c1)CCC3	0.511	0.618	0.768	0.567	0.864	0.668	0.745	0.949	0.899	0.265	0.375
Compound_914	OCCC(CCO)[NH3+]	0.033	0.102	0.066	0.345	0.018	0.031	0.002	0.113	0.078	0.049	0.43
Compound_915	O=C1C=CC2(C(=C1)C(C)CC1C2C(O)CC2(C1CCC2C(=O)C)C)C	0.942	1.0	0.051	0.936	0.916	0.969	0.02	0.955	0.13	0.974	0.087
Compound_916	[O-]C(=O)C1(CCCCC1)S(=O)(=O)[O-]	0.655	0.221	0.191	0.37	0.013	0.024	0.745	0.863	0.396	0.834	0.183
Compound_917	Fc1ccc(c(c1)C)N(C)C	0.87	0.403	0.728	0.601	0.158	0.071	0.939	0.435	0.77	0.915	0.259
Compound_918	OCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.759	0.808	0.765	0.941	0.259	0.799	0.025	0.471	0.389	0.015	0.542
Compound_919	CC(N1CCN(CC1)c1ccc(cc1)O)C	0.19	0.518	0.804	0.324	0.453	0.29	0.001	0.118	0.575	0.027	0.225
Compound_920	Cc1ccc2c3c1c1nc4c(n1c(=O)c3ccc2)cccc4	0.602	0.719	0.822	0.475	0.737	0.867	0.94	0.903	0.674	0.201	0.228
Compound_921	CC(C(Br)(Br)C)Br	0.895	0.116	0.792	0.608	0.165	0.039	0.997	0.908	0.835	0.998	0.885
Compound_922	CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(CC)cc2n1cccc2	0.163	0.735	0.028	0.273	0.453	0.848	0.052	0.473	0.691	0.946	0.726
Compound_923	CCCC[Sn](OC(=O)C=CC(=O)OCC(CCCC)CC)(OC(=O)C=CC(=O)OCC(CCCC)CC)OC(=O)C=CC(=O)OCC(CCCC)CC	0.9	0.074	0.153	0.72	0.993	0.991	0.997	0.948	0.935	0.999	0.747
Compound_924	C=CCCCCCCCCCC=O	0.975	0.154	0.272	0.601	0.298	0.348	0.999	0.984	0.199	1.0	0.905
Compound_925	CCCCC(COC(=O)CC(C(=O)O)(CC(=O)O)O)CC	0.336	0.163	0.016	0.305	0.139	0.102	0.737	0.155	0.614	0.169	0.524
Compound_926	CCCCCCCCCCCC[S+](C)C	0.899	0.189	0.763	0.557	0.298	0.091	0.998	0.882	0.614	0.997	0.929
Compound_927	Nc1ccc(cc1)C1(C)CC(c2c1ccc(c2)N)(C)C	0.775	0.677	0.486	0.548	0.701	0.94	0.938	0.504	0.939	0.946	0.97
Compound_928	CCCCCCCCC(C(S(=O)(=O)[O-])CCCCCCCC(=O)OCCOCC)O	0.659	0.115	0.137	0.589	0.078	0.226	0.583	0.621	0.384	0.827	0.321
Compound_929	COC(=O)c1ccc(cc1N=NC(c1nc(=O)[nH]c(=O)[nH]1)C(=O)Nc1ccccc1OC)C(=O)OC	0.375	0.683	0.962	0.536	0.479	0.538	0.882	0.147	0.387	0.327	0.206
Compound_930	Cc1ccc(cc1)Nc1cc(C(=O)O)c(cc1C(=O)O)Nc1ccccc1	0.653	0.747	0.248	0.181	0.898	0.664	0.953	0.054	0.56	0.199	0.657
Compound_931	COc1cc(N=Nc2ccc(c3c2cc(cc3)S(=O)(=O)O)N=Nc2cccc(c2)S(=O)(=O)O)c2c(c1[N+]#N)ccc(c2)S(=O)(=O)O	0.637	0.49	0.994	0.444	0.771	0.682	0.724	0.39	0.452	0.76	0.206
Compound_932	COc1cc(ccc1N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.708	0.604	0.858	0.549	0.751	0.803	0.982	0.995	0.466	0.879	0.138
Compound_933	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-]	0.855	0.531	0.967	0.459	0.848	0.754	0.095	0.976	0.476	0.503	0.175
Compound_934	[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1c(Cl)c(C)cc(c1S(=O)(=O)[O-])Cl	0.616	0.554	0.949	0.587	0.724	0.654	0.954	0.268	0.416	0.946	0.222
Compound_935	CC(OOC1(C)OOC(C1)(C)OOC(C)(C)C)(C)C	0.774	0.249	0.077	0.51	0.084	0.061	0.991	0.152	0.704	0.898	0.588
Compound_936	Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)C(c1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2)c1ccccc1	0.813	0.862	0.963	0.717	0.987	0.916	0.955	0.988	0.542	0.992	0.941
Compound_937	Cc1cc(N=Nc2c(O)ccc3c2cccc3)c(cc1C(c1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2)c1ccccc1)C	0.8	0.845	0.967	0.701	0.987	0.927	0.959	0.988	0.555	0.998	0.947
Compound_938	O=C1C(=Cc2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])Sc2c1cccc2	0.625	0.729	0.47	0.51	0.494	0.741	0.777	0.831	0.427	0.983	0.204
Compound_939	CC(c1cc(C(C)C)c(c2c1CCCC2)O)C	0.764	0.502	0.11	0.581	0.588	0.909	0.181	0.387	0.84	0.983	0.458
Compound_940	CCCCCC=CCC=CCCCCCCCC(=O)N(CCS(=O)(=O)[O-])C	0.798	0.308	0.287	0.429	0.056	0.618	0.97	0.81	0.378	0.957	0.365
Compound_941	COC(=O)c1ccc(cc1)OC(C(=O)C(C)(C)C)C(=O)Nc1cc(ccc1Cl)NC(=O)CCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.599	0.691	0.911	0.619	0.783	0.809	0.893	0.315	0.414	0.368	0.189
Compound_942	NN1CCCC1	0.091	0.238	0.21	0.491	0.048	0.172	0.034	0.648	0.631	0.074	0.103
Compound_943	COc1ccc(cc1)CCC(NCC(c1ccc(c(c1)S(=O)C)O)O)C	0.109	0.518	0.01	0.101	0.263	0.47	0.008	0.064	0.069	0.41	0.194
Compound_944	O=S(=O)(c1ccccc1)Oc1cc2ccc(cc2cc1OS(=O)(=O)c1ccccc1)S(=O)(=O)[O-]	0.927	0.624	0.951	0.48	0.917	0.756	0.857	0.972	0.487	0.904	0.241
Compound_945	COC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(SC1)C(C2=O)NC(=O)COc1ccccc1	0.445	0.327	0.749	0.428	0.648	0.17	0.441	0.925	0.186	0.851	0.129
Compound_946	C[N+](=C1OCCC1(c1ccccc1)c1ccccc1)C	0.625	0.575	0.747	0.506	0.167	0.75	0.884	0.072	0.342	0.057	0.714
Compound_947	CSc1ncc(cn1)OCC#CI	0.764	0.371	0.561	0.675	0.197	0.558	0.273	0.649	0.418	0.521	0.687
Compound_948	BrCC(COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Br	0.712	0.181	0.888	0.71	0.65	0.648	0.997	0.956	0.552	0.999	0.968
Compound_949	CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CC	0.924	0.832	0.296	0.672	0.086	0.854	0.992	0.672	0.953	0.635	0.262
Compound_950	CCCCCCCCCCCCCCCC[Si](Cl)(Cl)C	0.992	0.52	0.607	0.706	0.305	0.348	1.0	0.972	1.003	0.995	0.747
Compound_951	Cc1ccc(cc1)c1cc(cc([n+]1N(c1ccccc1)C)C)c1ccc(cc1)C	0.719	0.71	0.944	0.686	0.873	0.88	0.74	0.5	0.424	0.517	0.634
Compound_952	Nc1ccc2c(c1)nc(s2)C	0.682	0.778	0.996	0.589	0.457	0.687	0.679	0.978	0.942	0.947	0.291
Compound_953	BrCC(C(=O)Nc1ccc(c(c1)N=Nc1c(O)c2cc(ccc2cc1S(=O)(=O)O)NC(=O)C(CBr)Br)S(=O)(=O)O)Br	0.598	0.463	0.997	0.492	0.758	0.653	0.54	0.95	0.415	0.698	0.418
Compound_954	CCCCC=COC(=O)C	0.765	0.024	0.377	0.655	0.415	0.037	1.0	0.995	0.986	0.995	0.831
Compound_955	CCC(=O)C(=NO)C	0.808	0.122	0.754	0.489	0.059	0.074	0.786	0.169	0.386	0.398	0.823
Compound_956	COC(CCOOC(=O)C(=O)OOCCC(OC)C)C	0.553	0.025	0.127	0.454	0.105	0.107	0.987	0.342	0.159	0.56	0.79
Compound_957	Clc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)O)C(F)(F)F	0.81	0.702	0.828	0.417	0.945	0.783	0.997	0.945	0.461	0.905	0.931
Compound_958	CCOC(=O)C(C1CCCC(=O)C1)(C(=O)OCC)C	0.887	0.294	0.362	0.57	0.016	0.051	0.964	0.691	0.341	0.932	0.908
Compound_959	CCOC(=O)N1CCC(CC1)N(c1ccc(cc1)Cl)C(=O)Cc1ccccc1	0.348	0.599	0.812	0.615	0.406	0.943	0.257	0.777	0.32	0.666	0.5
Compound_960	CCOC(=O)C1(CCN(CC1)Cc1ccccc1)Nc1ccccc1	0.361	0.585	0.468	0.22	0.394	0.174	0.041	0.075	0.306	0.15	0.315
Compound_961	CCCCCCCCCC(S(=O)(=O)O)CCCCCCCC(=O)OC	0.668	0.038	0.116	0.374	0.131	0.224	0.925	0.724	0.376	0.819	0.261
Compound_962	CCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCC(=O)[O-]	0.965	0.047	0.04	0.364	0.06	0.066	0.998	0.81	0.056	0.996	0.34
Compound_963	OC(=O)CN1C(=S)SC(=CC=C2SCCN2C)C1=O	0.314	0.569	0.008	0.18	0.481	0.369	0.565	0.074	0.91	0.758	0.379
Compound_964	Clc1cc(N=Nc2cc(c(c3c2cccc3)N)S(=O)(=O)[O-])c(cc1C)S(=O)(=O)[O-]	0.826	0.471	0.985	0.531	0.709	0.696	0.978	0.855	0.469	0.973	0.151
Compound_965	CCCCCCCCCc1c(ccc(c1CCCCCCCCC)O)Cc1ccc(c(c1CCCCCCCCC)CCCCCCCCC)O	0.851	0.585	0.495	0.581	0.896	0.97	0.383	0.982	0.913	0.997	0.875
Compound_966	O=C1C=CC(=O)N1c1ccc2c3c1ccc1c3c(cc2)ccc1	0.782	0.795	0.848	0.671	0.941	0.858	0.994	0.805	0.676	0.985	0.805
Compound_967	CC1C(C)CCCC1N	0.268	0.148	0.093	0.366	0.028	0.05	0.002	0.02	0.706	0.118	0.012
Compound_968	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-]	0.935	0.521	0.988	0.514	0.885	0.696	0.556	0.97	0.466	0.612	0.449
Compound_969	OCCCOCCCOP(=O)OCCCOCCCO	0.696	0.136	0.079	0.511	0.117	0.125	0.093	0.178	0.139	0.916	0.17
Compound_970	CC[n+]1c(C=CC=c2n(CCC(S(=O)(=O)[O-])C)c3c(n2CC)cc(c(c3)Cl)Cl)oc2c1cccc2	0.596	0.569	0.697	0.512	0.371	0.725	0.193	0.98	0.413	0.974	0.524
Compound_971	CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)C	0.952	0.011	0.231	0.751	0.129	0.098	0.999	0.068	0.254	0.968	0.899
Compound_972	CCCC(=CCCCC)COC(=O)C	0.944	0.084	0.769	0.675	0.36	0.047	0.986	0.989	0.906	1.0	0.969
Compound_973	CC1COn2c1nc1ccccc1c2=O	0.627	0.653	0.836	0.54	0.564	0.488	0.463	0.361	0.554	0.035	0.613
Compound_974	Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)[O-])NC(=O)c1ccccc1)c(O)cc(c2)S(=O)(=O)[O-]	0.833	0.514	0.997	0.689	0.74	0.757	0.943	0.991	0.474	0.056	0.258
Compound_975	CCCCCCCCCCCCC=CC=COP(=O)(O)O	0.971	0.077	0.148	0.459	0.541	0.129	0.995	0.748	0.959	0.966	0.528
Compound_976	BrC(=C)C(=O)Nc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])c(c(c1C)S(=O)(=O)[O-])C	0.496	0.6	0.881	0.486	0.719	0.661	0.936	0.917	0.455	0.97	0.433
Compound_977	Oc1cc[nH]n1	0.447	0.259	0.863	0.466	0.69	0.636	0.006	0.486	0.78	0.16	0.694
Compound_978	COc1ccc(cc1)N=Nc1ccc(nc1N)N	0.894	0.725	0.982	0.804	0.51	0.782	0.018	0.901	0.903	0.198	0.621
Compound_979	[O-]S(=O)(=O)CNc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.903	0.424	0.993	0.469	0.602	0.62	0.33	0.996	0.369	0.11	0.294
Compound_980	COc1ccc2c(c1)cc([nH]2)C(=O)OC	0.516	0.581	0.939	0.56	0.648	0.657	0.871	0.068	0.935	0.105	0.846
Compound_981	OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)Br	0.927	1.0	0.191	0.993	0.687	0.678	0.023	0.008	0.124	0.084	0.209
Compound_982	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC1OC31C2CC(C1=CC(=O)C(=CC31C)Br)F	0.92	1.0	0.011	0.912	0.89	0.746	0.17	0.138	0.165	0.194	0.267
Compound_983	CC(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC=C1C2CC(C2=CC(=O)C(=CC12C)Br)F	0.916	0.99	0.305	0.85	0.854	0.726	0.158	0.583	0.121	0.228	0.185
Compound_984	CCO[Si](OCC)(OCC)CCCNC(=O)c1ccc(cc1)N(=O)=O	0.42	0.423	0.656	0.394	0.059	0.47	0.019	0.643	0.494	0.024	0.139
Compound_985	O=CC1(C)CCC2=C(C1)C(C)(C)CCC2	0.984	0.507	0.653	0.604	0.342	0.724	0.832	0.976	0.717	1.0	0.475
Compound_986	CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(OCCN)O	0.712	0.121	0.005	0.463	0.107	0.093	0.165	0.001	0.217	0.013	0.096
Compound_987	OCC1CC[NH2+]CC1	0.006	0.136	0.335	0.423	0.003	0.019	0.0	0.038	0.063	0.017	0.056
Compound_988	COc1cc(O)c(c(c1)S(=O)(=O)[O-])C(=O)c1ccc(c(c1O)S(=O)(=O)[O-])OC	0.664	0.629	0.899	0.602	0.374	0.633	0.942	0.601	0.407	0.273	0.153
Compound_989	CCCCCCCCCc1ccccc1OP(=O)(Oc1ccccc1CCCCCCCCC)Oc1ccccc1	0.723	0.678	0.79	0.649	0.873	0.306	0.968	0.967	0.853	0.995	0.84
Compound_990	Cl[Si](CCC12CC3CC(C2)CC(C1)C3)(Cl)Cl	0.99	0.443	0.196	0.568	0.783	0.429	0.957	0.884	0.078	1.0	0.704
Compound_991	ClCC[Si](OCCOC)(OCCOC)OCCOC	0.88	0.143	0.264	0.632	0.315	0.178	0.981	0.957	0.872	0.733	0.797
Compound_992	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC	0.97	0.009	0.758	0.724	0.438	0.112	0.999	0.972	0.079	1.0	0.942
Compound_993	CC1COC(OC1(C)c1ccccc1)C	0.554	0.533	0.491	0.554	0.06	0.459	0.724	0.264	0.41	0.784	0.609
Compound_994	CCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCCOC(=O)C	0.949	0.05	0.025	0.525	0.122	0.215	0.999	0.865	0.434	0.988	0.356
Compound_995	Clc1ccc(c(c1)Cl)C1(OCC(O1)COS(=O)(=O)C)Cn1cncn1	0.793	0.639	0.832	0.916	0.209	0.791	0.107	0.814	0.395	0.887	0.474
Compound_996	Clc1ccc(cc1)N1N=C(C(C1=O)N=Nc1ccc(cc1C(F)(F)F)Cl)C	0.65	0.645	0.966	0.743	0.632	0.802	0.852	0.953	0.408	0.601	0.621
Compound_997	CCCCCCCCC(=O)OCCC(CC(C)(C)C)C	0.882	0.011	0.162	0.575	0.166	0.1	0.996	0.489	0.332	0.993	0.857
Compound_998	CC(C=CC1C(C)CC(=CC1C)C)O	0.794	0.367	0.08	0.582	0.344	0.138	0.026	0.654	0.699	0.979	0.731
Compound_999	CCCCCCCCCCOC(CCCCCCCCC)O	0.888	0.094	0.078	0.591	0.1	0.499	0.979	0.815	0.681	0.82	0.524
Compound_1000	O=C(C(O)C)OC1CC2C(C1(C)CC2)(C)C	0.844	0.674	0.005	0.481	0.433	0.191	0.34	0.793	0.269	0.899	0.164