Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1S(=O)(=O)[O-])NC(=O)C	0.605	0.549	0.845	0.627	0.783	0.68	0.663	0.981	0.406	0.396	0.173
Compound_2	NC(=O)c1ncccc1C=Cc1ccccc1	0.459	0.614	0.107	0.433	0.034	0.344	0.001	0.094	0.629	0.778	0.548
Compound_3	CCOC(=O)OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)OC)C)C)O)C	0.67	0.827	0.017	0.636	0.863	0.814	0.03	0.709	0.252	0.948	0.452
Compound_4	NC1CS(=O)(=O)c2c1cccc2	0.423	0.473	0.521	0.527	0.12	0.285	0.033	0.016	0.354	0.042	0.153
Compound_5	OCC(Cc1ncn(c1)CC(CCl)O)O	0.381	0.364	0.165	0.555	0.218	0.262	0.006	0.21	0.357	0.005	0.67
Compound_6	CC(=O)OC(C=CC1C(=CC(=O)CC1(C)C)C)C	0.899	0.412	0.494	0.63	0.582	0.285	0.619	0.987	0.601	0.984	0.594
Compound_7	CCC(C(C(=O)NCC(=O)NCC(=O)O)NC(=O)OCc1ccccc1)C	0.052	0.276	0.045	0.291	0.023	0.066	0.001	0.276	0.277	0.142	0.071
Compound_8	CC(NC(=O)c1cccc(c1)N)C	0.24	0.2	0.558	0.323	0.008	0.103	0.02	0.031	0.09	0.113	0.49
Compound_9	CCCC1CCC(CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N	0.952	0.654	0.338	0.671	0.975	0.838	0.994	0.62	0.593	0.896	0.791
Compound_10	OC(COc1ccccc1c1ccc(nn1)Cl)CNC(C)(C)C	0.081	0.656	0.005	0.362	0.292	0.546	0.001	0.048	0.366	0.278	0.406
Compound_11	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(OC)c(cc1OC)Cl)C(=O)N	0.836	0.775	0.854	0.647	0.822	0.698	0.97	0.106	0.421	0.92	0.804
Compound_12	ClC(=O)C(CC(Cl)(Cl)Cl)Cl	0.931	0.082	0.352	0.666	0.604	0.233	0.998	0.99	0.111	0.999	0.985
Compound_13	CCCCCCCCOCCC[N+](C)(C)C	0.311	0.48	0.011	0.666	0.03	0.463	0.065	0.646	0.373	0.041	0.275
Compound_14	CCCCCCCCCCCCCCCC=CCC(C(=O)[O-])CC(=O)OC1CCC2C(C1)CCCC2	0.942	0.597	0.046	0.452	0.86	0.279	0.971	0.987	0.598	0.999	0.957
Compound_15	O=C(c1c(C(=O)OCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br)OCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.962	0.321	0.92	0.591	0.631	0.208	1.0	0.748	0.43	0.989	0.91
Compound_16	OCC1CCC(CC1C)C	0.919	0.129	0.086	0.314	0.12	0.044	0.705	0.065	0.31	0.118	0.125
Compound_17	OCC(CN(c1ccc(c(c1)C)N=Nc1ncc(s1)N(=O)=O)CC)O	0.309	0.489	0.587	0.576	0.303	0.62	0.35	0.05	0.218	0.269	0.652
Compound_18	CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.845	0.718	0.496	0.658	0.941	0.937	0.965	0.904	0.681	0.987	0.796
Compound_19	CCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.891	0.66	0.484	0.646	0.855	0.956	0.952	0.698	0.692	0.969	0.587
Compound_20	CCCCCCCC[Sn](O[Sn](OC(=O)C)(CCCCCCCC)CCCCCCCC)(OC(=O)C)CCCCCCCC	0.634	0.039	0.144	0.52	0.948	0.967	0.999	0.994	0.996	0.956	0.74
Compound_21	ClCC(OC(C)C)OC(C)C	0.831	0.071	0.545	0.49	0.061	0.055	0.999	0.995	0.937	0.832	0.926
Compound_22	Oc1cc(O)c(cc1N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1ccc(c(c1)N)N(=O)=O	0.868	0.434	0.997	0.588	0.739	0.684	0.883	0.998	0.518	0.185	0.413
Compound_23	O=C(c1ccccc1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1Oc1ccccc1C1CCCCC1)S(=O)(=O)[O-]	0.764	0.493	0.899	0.667	0.749	0.798	0.987	0.975	0.437	0.444	0.202
Compound_24	CCCCCCCCCCCCCC(C(=O)O)CC	0.754	0.01	0.072	0.2	0.115	0.023	0.992	0.226	0.08	0.854	0.358
Compound_25	CCCCCCCCCCCCCCCC(C(=O)O)CC	0.754	0.01	0.072	0.2	0.115	0.023	0.992	0.226	0.08	0.854	0.358
Compound_26	CCCCCCCCCCOC(=O)CCCCC(=O)OCCCC	0.848	0.003	0.251	0.736	0.105	0.106	0.998	0.649	0.423	0.998	0.912
Compound_27	CCCCCCCCCC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.715	0.639	0.902	0.445	0.787	0.709	0.793	0.995	0.417	0.492	0.301
Compound_28	O=C(Nc1ccc(cc1S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C=CC(=O)Nc1ccc(cc1S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.498	0.566	0.981	0.537	0.747	0.678	0.743	0.985	0.439	0.255	0.315
Compound_29	CCSC(CO)C	0.4	0.152	0.276	0.454	0.114	0.043	0.963	0.307	0.219	0.917	0.752
Compound_30	COC(=O)c1ccccc1N=NC(C(=O)Nc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccccc1C(=O)OC)C(=O)C	0.498	0.786	0.994	0.64	0.663	0.833	0.434	0.197	0.472	0.946	0.41
Compound_31	O=Cc1cccc(c1)Oc1ccc(cc1)C	0.791	0.715	0.618	0.569	0.484	0.904	0.904	0.352	0.454	0.902	0.796
Compound_32	COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])NC(=O)c1ccccc1)c1ccc(c(c1)OC)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cccc2S(=O)(=O)[O-]	0.737	0.574	0.995	0.744	0.805	0.721	0.975	0.994	0.479	0.366	0.149
Compound_33	COc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)S(=O)(=O)N(C)C	0.616	0.545	0.908	0.601	0.646	0.694	0.887	0.829	0.407	0.885	0.374
Compound_34	CCN1CCCC1CNC(=O)c1cc(cc(c1OC)OC)S(=O)(=O)N	0.094	0.426	0.006	0.072	0.031	0.536	0.106	0.002	0.162	0.016	0.105
Compound_35	CC=CCSCCO	0.57	0.236	0.117	0.498	0.348	0.034	0.98	0.798	0.291	0.846	0.722
Compound_36	OCCSCCC(=C)C	0.695	0.218	0.112	0.545	0.188	0.014	0.83	0.866	0.271	0.872	0.881
Compound_37	CC(C=C)CSCCO	0.641	0.263	0.044	0.569	0.372	0.03	0.978	0.91	0.189	0.945	0.708
Compound_38	Cn1nc2c(c1)c(ccc2)NC1=NCCN1	0.258	0.483	0.114	0.231	0.304	0.347	0.008	0.01	0.3	0.035	0.172
Compound_39	OC(=O)CC[n+]1c(C=CNc2ccccc2)oc2c1cccc2	0.398	0.575	0.805	0.264	0.307	0.167	0.057	0.418	0.427	0.016	0.584
Compound_40	CC(CNCCNCCNCC(O)C)O	0.002	0.108	0.005	0.249	0.026	0.001	0.0	0.005	0.014	0.019	0.054
Compound_41	OC(=O)Cc1nn(cc1c1ccc(cc1)Cl)c1ccc(cc1)F	0.371	0.29	0.189	0.357	0.723	0.131	0.962	0.263	0.472	0.011	0.58
Compound_42	COc1cc(ccc1N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)[O-])N=Nc1ccc(cc1C(=O)[O-])N(=O)=O)N)c1ccc(c(c1)OC)N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-]	0.737	0.523	0.997	0.678	0.766	0.678	0.875	0.997	0.417	0.14	0.389
Compound_43	CCN=c1cc2oc3cc(ccc3nc2cc1C)Nc1ccccc1C	0.626	0.818	0.959	0.607	0.838	0.48	0.983	0.939	0.545	0.959	0.875
Compound_44	O=C(C(=C)C)OCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.147	0.12	0.715	0.54	0.243	1.0	0.963	0.886	1.0	0.973
Compound_45	CCN(c1ccccc1)c1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.845	0.478	0.999	0.518	0.737	0.757	0.772	0.952	0.435	0.625	0.5
Compound_46	CCOC(=O)C(Cc1cc(OC)c(c(c1)OC)OC)C=O	0.485	0.219	0.44	0.665	0.489	0.272	0.952	0.259	0.596	0.519	0.764
Compound_47	CCC(=O)OCCC(=CC)C	0.753	0.043	0.517	0.753	0.211	0.009	0.981	0.992	0.224	1.0	0.972
Compound_48	BrCC(=O)c1ccc(c(c1)C(=O)N)OCc1ccccc1	0.673	0.573	0.606	0.449	0.699	0.813	0.988	0.211	0.632	0.207	0.749
Compound_49	NCCNCCNC(=O)c1cc2ccccc2cc1O	0.05	0.568	0.22	0.311	0.106	0.965	0.101	0.235	0.385	0.012	0.21
Compound_50	OCC(C(C(=O)NCCS(=O)(=O)[O-])O)(C)C	0.011	0.139	0.002	0.187	0.016	0.089	0.002	0.635	0.329	0.017	0.343
Compound_51	O=C1C=CNC(N1)(O)c1ccccc1	0.16	0.433	0.248	0.401	0.091	0.743	0.0	0.22	0.511	0.005	0.302
Compound_52	O=COC1CCCC=CCC1	0.954	0.237	0.185	0.602	0.365	0.299	0.998	0.936	0.536	0.999	0.472
Compound_53	C=CC(=O)N1C(=O)CCC1C(=O)O	0.06	0.391	0.168	0.278	0.409	0.215	0.385	0.711	0.288	0.233	0.153
Compound_54	CON=C(c1csc(n1)N)C(=O)Sc1nc2c(s1)cccc2	0.695	0.577	0.98	0.622	0.524	0.724	0.501	0.936	0.605	0.688	0.718
Compound_55	CCOC(=O)N1CCC(C(C1)OC)(OC)OC	0.103	0.482	0.135	0.509	0.036	0.065	0.18	0.494	0.186	0.4	0.291
Compound_56	O=C(Nc1c(Cl)cccc1Cl)CN1CCNC(C1)C(=O)N	0.154	0.403	0.004	0.197	0.192	0.294	0.001	0.023	0.25	0.082	0.244
Compound_57	CCOC(=O)C1OC1CC(CCC=C(C)C)C	0.965	0.341	0.537	0.691	0.43	0.042	0.965	0.995	0.086	0.981	0.879
Compound_58	CCOC(=O)CC1CCCCC1C(=O)C(C)C	0.887	0.15	0.236	0.626	0.005	0.011	0.961	0.57	0.34	0.965	0.703
Compound_59	CC(=O)Nc1ccc2c(c1)c(ccc2)S(=O)(=O)[O-]	0.64	0.499	0.854	0.515	0.374	0.711	0.805	0.977	0.454	0.872	0.406
Compound_60	O(P(OCC1CC2CC1C1C2C2CC1C=C2)OCC1CC2CC1C1C2C2CC1C=C2)CC1CC2CC1C=C2	0.962	0.438	0.015	0.452	0.787	0.647	0.805	0.208	0.349	1.0	0.632
Compound_61	O=C1N(CCN2CC(C)(C)NC(C2=O)(C)C)CC(NC1(C)C)(C)C	0.03	0.395	0.097	0.407	0.009	0.048	0.004	0.013	0.229	0.081	0.167
Compound_62	COc1cc(N=Nc2ccc(c3c2cc(cc3)S(=O)(=O)[O-])N=Nc2cc(ccc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])NC(=O)c1ccc(cc1)N)OC	0.701	0.555	0.996	0.635	0.737	0.652	0.994	0.961	0.457	0.077	0.187
Compound_63	COC(=O)c1ccc(cc1)c1nn(c(=Cc2ccc3c([n+]2C)cccc3)s1)C	0.642	0.691	0.701	0.609	0.582	0.95	0.924	0.133	0.655	0.344	0.379
Compound_64	CCOC(=O)N1CCC(CC1)(O)c1ccc(cc1)Br	0.11	0.456	0.611	0.706	0.153	0.607	0.005	0.275	0.382	0.025	0.232
Compound_65	CCCCCCCCCCC=CCCO	0.989	0.07	0.123	0.55	0.35	0.122	0.952	0.574	0.759	0.974	0.76
Compound_66	CCC(=O)Nc1cc2c(cc1N=Nc1c(C#N)cc(cc1N(=O)=O)N(=O)=O)C(C)CC(N2CC)(C)C	0.753	0.619	0.038	0.588	0.816	0.465	0.595	0.775	0.488	0.815	0.684
Compound_67	O=C(Nc1ccccc1)NCSc1nccn1C	0.601	0.481	0.834	0.699	0.185	0.703	0.008	0.251	0.655	0.022	0.409
Compound_68	ClCC(CNc1ccccn1)OCC(CCl)O	0.341	0.408	0.043	0.532	0.129	0.184	0.002	0.099	0.524	0.078	0.259
Compound_69	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1c(Sc2cc3ccccc3c(c2OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3=O)OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3=O)cc2c(c1OS(=O)(=O)c1cccc3c1C=CC(=N#N)C3=O)cccc2	0.737	0.55	0.919	0.744	0.736	0.654	0.284	0.943	0.437	0.252	0.205
Compound_70	Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.396	0.565	0.817	0.657	0.986	0.892	0.965	0.965	0.775	0.95	0.805
Compound_71	CCCC1=NCC[N+]1(CCOCC(=O)[O-])CC(=O)[O-]	0.135	0.445	0.109	0.396	0.025	0.047	0.003	0.158	0.462	0.368	0.35
Compound_72	CCCCCCCCCCC1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2	0.245	0.23	0.018	0.138	0.1	0.194	0.664	0.525	0.621	0.921	0.506
Compound_73	COc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cccc(c1)C(=O)Nc1ccc(cc1)S(=O)(=O)[O-]	0.818	0.545	0.996	0.735	0.834	0.725	0.766	0.966	0.427	0.56	0.178
Compound_74	CCOc1cc(ccc1C1(OC(=O)c2c1nccc2)c1c2ccccc2n(c1C)CC)N(CC)CC	0.656	0.748	0.979	0.583	0.775	0.654	0.999	0.724	0.271	0.59	0.95
Compound_75	CCOc1cc(ccc1C1(OC(=O)c2c1ccc(c2)C(=O)O)c1c(C)n(c2c1cccc2)CC)N(CC)CC	0.681	0.738	0.932	0.518	0.984	0.878	1.0	0.649	0.413	0.519	0.988
Compound_76	CCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)OC2(c1ccc(cc1OCC)N(CC)CC)c1c2ccccc2n(c1C)CC	0.745	0.807	0.893	0.62	0.981	0.878	1.0	0.611	0.441	0.992	0.992
Compound_77	CC1CCC(C(C1)(C)C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.432	0.704	0.615	0.403	0.642	0.622	0.65	0.895	0.343	0.753	0.406
Compound_78	CCCCCC1CCC(C1)OC(=O)CCC	0.907	0.323	0.054	0.552	0.196	0.038	0.982	0.211	0.356	0.998	0.778
Compound_79	CC=Cc1ccc(c(c1)OC)OC(=O)C(=CC)C	0.839	0.439	0.892	0.745	0.424	0.096	0.525	0.906	0.651	0.942	0.871
Compound_80	O=N(=Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(c(c1)C(=O)[O-])O)c1ccc(c(c1)O)C(=O)[O-]	0.76	0.396	0.944	0.569	0.742	0.633	0.946	0.957	0.228	0.154	0.285
Compound_81	OCCNC(=O)c1cc(OC(=O)C)cc(c1)OC(=O)C	0.065	0.449	0.256	0.36	0.044	0.093	0.075	0.032	0.504	0.015	0.005
Compound_82	O=C(c1ccccc1C)NNC(=O)c1cccc2c1cccc2	0.575	0.71	0.931	0.516	0.313	0.934	0.989	0.896	0.489	0.913	0.328
Compound_83	COCCCN(c1nc(nc(n1)Cl)N(C1CC(C)(C)NC(C1)(C)C)CCCOC)C1CC(C)(C)NC(C1)(C)C	0.054	0.515	0.011	0.339	0.058	0.619	0.11	0.407	0.511	0.534	0.57
Compound_84	OC(=O)CCCc1ccc(cc1)C(=O)c1ccccc1C(=O)O	0.645	0.479	0.181	0.333	0.54	0.612	0.848	0.126	0.502	0.032	0.044
Compound_85	NNCc1cccc(c1)O	0.247	0.409	0.946	0.644	0.121	0.757	0.005	0.971	0.461	0.002	0.146
Compound_86	CCCCCCCCCCCC[Sn](OC(=O)C=CC(=O)OCCCCCCCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCCCCCCCCCC)OC(=O)C=CC(=O)OCCCCCCCCCCCCCC	0.883	0.074	0.203	0.782	0.996	0.994	1.0	0.996	0.972	0.999	0.747
Compound_87	CCCC[Sn](OC(=O)C=CC(=O)OCC)(OC(=O)C=CC(=O)OCC)OC(=O)C=CC(=O)OCC	0.886	0.099	0.483	0.76	0.994	0.991	0.999	0.996	0.87	0.989	0.757
Compound_88	CCCCCCC([Sn](OC(=O)C=CC(=O)OCCCC)OC(=O)C=CC(=O)OCCCC)CCCCCOC(=O)C=CC(=O)OCCCC	0.85	0.172	0.239	0.743	0.996	0.994	1.0	0.99	0.827	0.999	0.704
Compound_89	NC1C(C)C(C(C)C)C(C(C1C)C)N	0.336	0.179	0.122	0.382	0.029	0.079	0.001	0.007	0.719	0.891	0.362
Compound_90	CCCCCCCCCCCCCCCC=CC1=NCCN1C(N)C	0.222	0.519	0.16	0.559	0.096	0.283	0.038	0.314	0.962	0.212	0.136
Compound_91	CN(C1CCCCNC1=O)C	0.027	0.356	0.004	0.071	0.066	0.048	0.0	0.088	0.37	0.002	0.09
Compound_92	O=Cc1c2cc(C)ccc2nc2c1cccc2	0.87	0.616	0.896	0.579	0.748	0.861	0.995	0.969	0.555	0.611	0.961
Compound_93	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)C(C)(C)C)CC	0.206	0.71	0.94	0.626	0.811	0.706	0.992	0.843	0.511	0.884	0.745
Compound_94	COC(CC(CC(C)(C)C)C)OC	0.851	0.007	0.109	0.368	0.066	0.101	0.986	0.266	0.555	0.716	0.666
Compound_95	O=C(C(C)C)OC1C2(C)CCCC1(C)CC2	0.923	0.554	0.167	0.543	0.315	0.148	0.925	0.633	0.154	0.998	0.215
Compound_96	CCOC(=O)c1cnc2c(c1O)cc(c(c2)Cl)F	0.636	0.519	1.0	0.616	0.588	0.278	0.632	0.748	0.426	0.199	0.936
Compound_97	CCCCc1c(=O)n(n(c1OC(=O)Oc1n(c2ccccc2)n(c(=O)c1CCCC)c1ccccc1)c1ccccc1)c1ccccc1	0.689	0.656	0.153	0.472	0.681	0.762	0.85	0.723	0.41	0.656	0.583
Compound_98	COc1cc(N=Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1cc(ccc1OC)C(=O)[O-])S(=O)(=O)[O-])C	0.721	0.605	0.995	0.646	0.76	0.703	0.948	0.976	0.423	0.661	0.282
Compound_99	N#CCCCCN1CCCC1	0.5	0.38	0.048	0.089	0.219	0.179	0.031	0.562	0.553	0.926	0.776
Compound_100	COC1CC(CCC1O)C1CC2C(C1(C)CC2)(C)C	0.855	0.87	0.002	0.444	0.724	0.41	0.4	0.515	0.41	0.677	0.668
Compound_101	CCCCCCCCCCCC(=O)NCCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-]	0.091	0.077	0.006	0.36	0.066	0.195	0.067	0.921	0.408	0.215	0.38
Compound_102	[O-]S(=O)(=O)c1cc(cc2c1cccc2S(=O)(=O)[O-])N1N=C(C(C1=O)N=Nc1cc(ccc1S(=O)(=O)[O-])Nc1nc(F)nc(n1)Nc1ccccc1C)C	0.612	0.559	0.999	0.594	0.699	0.682	0.954	0.994	0.408	0.049	0.405
Compound_103	COc1cc2c(cc1OC)CC(=Cc1cc3CCCN4c3c(c1)CCC4)C2=O	0.769	0.732	0.264	0.566	0.437	0.908	0.809	0.576	0.771	0.011	0.391
Compound_104	NC(=O)C1CNCCN1	0.022	0.203	0.003	0.139	0.007	0.002	0.0	0.004	0.043	0.006	0.084
Compound_105	O=CC(CCC1=C(C)CCCC1(C)C)C	0.986	0.182	0.571	0.578	0.15	0.284	0.974	0.871	0.668	0.999	0.787
Compound_106	CCN(c1ccc(c(c1)O)N=Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)N=Nc1ccc(cc1O)N(CC)CC)S(=O)(=O)[O-])CC	0.709	0.534	0.99	0.536	0.742	0.729	0.745	0.995	0.435	0.819	0.259
Compound_107	O=C(NC1C(=O)N(C1SSc1sc2c(n1)cccc2)C(=C(OS(=O)(=O)C)C)C(=O)OC(c1ccccc1)c1ccccc1)COc1ccccc1	0.751	0.355	0.893	0.561	0.681	0.639	0.987	0.819	0.407	0.094	0.59
Compound_108	C[Si](n1nnn(c1=O)c1ccccc1)(C)C	0.377	0.371	0.119	0.412	0.115	0.558	0.056	0.041	0.711	0.053	0.285
Compound_109	OCN(CCN(CO)CO)CCC[Si](OC)(OC)OC	0.124	0.136	0.04	0.193	0.032	0.138	0.002	0.364	0.291	0.007	0.373
Compound_110	CCCCCCCCCCCCCOC(=O)CC(C(=O)O)C=CCCCCCCCCCC	0.917	0.058	0.374	0.421	0.56	0.169	0.991	0.978	0.698	0.98	0.857
Compound_111	O=CC(=C(CC1C(=CCCC1(C)C)C)C)C	0.988	0.182	0.637	0.588	0.286	0.342	0.822	0.984	0.909	0.999	0.787
Compound_112	Cc1occc(=O)c1OC(=O)OCC	0.691	0.383	0.571	0.506	0.233	0.861	0.999	0.256	0.535	0.53	0.32
Compound_113	C=CCC1(C=O)C(C)CC(=CC1C)C	0.962	0.26	0.35	0.651	0.224	0.276	0.502	0.993	0.254	0.999	0.869
Compound_114	CC1(CCC=CC1C(=C)C)C=O	0.879	0.248	0.489	0.68	0.246	0.233	0.835	0.997	0.736	0.996	0.854
Compound_115	CCCCC(C=C=C(CC(C)C)C)(C=O)CC	0.869	0.053	0.684	0.712	0.22	0.236	0.995	0.857	0.574	1.0	0.974
Compound_116	ClCC(CN(CC(CCl)O)C)O	0.092	0.105	0.026	0.168	0.048	0.033	0.113	0.822	0.57	0.012	0.693
Compound_117	OCC1OC(C)(C)CCCC1C	0.839	0.325	0.015	0.522	0.511	0.159	0.877	0.32	0.236	0.175	0.595
Compound_118	Nc1ccc(c(c1)N)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.744	0.468	0.996	0.667	0.733	0.712	0.762	0.999	0.433	0.352	0.101
Compound_119	BrCC(c1ccc(cc1)OC)OC(C)(C)C	0.584	0.231	0.238	0.755	0.624	0.754	0.923	0.095	0.485	0.745	0.826
Compound_120	CC(C1c2ccc(cc2C(C1C)(C)C)C)C	0.626	0.3	0.459	0.589	0.254	0.379	0.316	0.296	0.97	0.999	0.62
Compound_121	CCCCOC(=O)c1ccc[n+](c1)C	0.203	0.401	0.865	0.673	0.021	0.067	0.018	0.072	0.439	0.007	0.246
Compound_122	CCC(C(=CC1CCC(=CC1)C)C)O	0.777	0.227	0.087	0.59	0.263	0.114	0.056	0.804	0.547	0.994	0.892
Compound_123	COc1cccc(c1)C1CCCCN(C1=O)C	0.06	0.574	0.383	0.598	0.058	0.22	0.005	0.18	0.215	0.034	0.062
Compound_124	CC(CCCCCCCCCCCCCCC(=O)N)C	0.247	0.01	0.123	0.226	0.014	0.066	0.954	0.042	0.171	0.18	0.086
Compound_125	Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.661	0.45	0.993	0.629	0.756	0.698	0.572	0.993	0.423	0.1	0.229
Compound_126	CCCCC(C(=O)N(CC)CC)CC	0.648	0.135	0.238	0.56	0.005	0.105	0.009	0.108	0.241	0.993	0.473
Compound_127	O=C(Nc1ccccc1S(=O)(=O)[O-])CCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1CCCCC1	0.419	0.466	0.919	0.338	0.785	0.529	0.641	0.711	0.341	0.046	0.5
Compound_128	CCCCCCCCCCCCOCC(C[N+](CC)(CC)C)O	0.189	0.285	0.003	0.609	0.101	0.518	0.278	0.148	0.46	0.012	0.185
Compound_129	CCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CCO)CC(CS(=O)(=O)[O-])O	0.237	0.398	0.377	0.435	0.07	0.458	0.125	0.741	0.445	0.077	0.5
Compound_130	CC=CC(=O)C1CC=C(CC1(C)C)C	0.981	0.248	0.853	0.585	0.252	0.099	0.069	0.831	0.727	0.999	0.835
Compound_131	CCC(=O)OC1C=CC2C34C1Oc1c4c(CC2NCC3)ccc1OC(=O)CC	0.742	0.558	0.074	0.305	0.212	0.142	0.543	0.164	0.179	0.026	0.684
Compound_132	N#CSC1CCC2C34C1Oc1c4c(CC2N(CC3)C)ccc1OC	0.593	0.702	0.01	0.159	0.468	0.566	0.019	0.343	0.194	0.073	0.779
Compound_133	Cc1ccccc1C(c1cccc(c1C(c1ccccc1C)C)O)C	0.706	0.547	0.824	0.64	0.958	0.75	0.719	0.937	0.416	0.995	0.88
Compound_134	CCC(C(COC(=O)c1cc(ccc1C(=O)OCC(C(CC)CC)C)C(=O)OCC(C(CC)CC)C)C)CC	0.884	0.099	0.228	0.561	0.17	0.276	0.95	0.006	0.726	0.95	0.675
Compound_135	CC(CCC(=CC#N)C)C	0.973	0.132	0.871	0.573	0.346	0.019	0.922	0.904	0.38	0.926	0.929
Compound_136	OCCSc1ccc(cc1N)N	0.292	0.443	0.973	0.566	0.629	0.373	0.506	0.783	0.17	0.023	0.577
Compound_137	CC(COC(=O)c1ccccc1SSc1ccccc1C(=O)OCC(C)C)C	0.715	0.485	0.81	0.603	0.681	0.779	0.978	0.015	0.501	0.945	0.71
Compound_138	CCCCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O	0.712	0.121	0.005	0.463	0.163	0.104	0.165	0.001	0.217	0.013	0.096
Compound_139	C=Cc1ccc(cc1)C=CC#N	0.962	0.319	0.584	0.702	0.211	0.086	0.996	0.979	0.964	0.985	0.813
Compound_140	O=C(NC(C(=O)O)Cc1ncn(c1)Cc1ccccc1)OCC1c2ccccc2c2c1cccc2	0.505	0.559	0.592	0.38	0.442	0.844	0.986	0.72	0.399	0.938	0.837
Compound_141	CCOc1ccc(cc1C)N=Nc1cc(OC)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.67	0.651	0.966	0.506	0.77	0.659	0.635	0.909	0.334	0.907	0.196
Compound_142	CCCCCCCCCCCCCOCCC[N+](CCO)(CCO)C	0.122	0.273	0.003	0.598	0.074	0.511	0.725	0.491	0.876	0.001	0.206
Compound_143	CCCCCCCCCCCCCCCCCc1nc2c(n1C)cccc2	0.466	0.796	0.168	0.493	0.526	0.801	0.842	0.86	0.909	0.66	0.328
Compound_144	CCCCCCCCCCC=C(C(=O)CCC(=O)O)NCC(=O)O	0.235	0.152	0.057	0.143	0.47	0.041	0.011	0.013	0.337	0.046	0.16
Compound_145	Nc1ccc(c(c1)N)N=Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.88	0.426	0.998	0.67	0.736	0.738	0.653	0.997	0.493	0.234	0.181
Compound_146	Clc1nc(nc(n1)N(c1ccccc1)C)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.862	0.428	1.0	0.543	0.741	0.759	0.869	0.974	0.437	0.766	0.461
Compound_147	Clc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)N(c1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])C	0.824	0.458	0.999	0.578	0.731	0.738	0.789	0.995	0.488	0.766	0.481
Compound_148	COc1ccc(cc1)NC(=O)NC(=O)c1cccnc1	0.438	0.657	0.948	0.629	0.239	0.438	0.003	0.006	0.305	0.016	0.378
Compound_149	Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)C	0.227	0.669	0.543	0.49	0.313	0.619	0.145	0.837	0.322	0.393	0.439
Compound_150	CCC(CC(C(=O)O)C)C	0.46	0.025	0.053	0.158	0.06	0.005	0.658	0.134	0.056	0.165	0.354
Compound_151	Nc1ccc(c(c1)N)N=Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N	0.744	0.802	0.997	0.709	0.907	0.721	0.69	0.99	0.69	0.335	0.837
Compound_152	C=CCOCC(COC(=O)C=CC(=O)OCC(COCC=C)(COCC=C)CC)(COCC=C)CC	0.955	0.061	0.142	0.588	0.822	0.628	0.998	0.998	0.667	0.999	0.952
Compound_153	CCCCCCCCCCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)[O-]	0.843	0.212	0.161	0.373	0.761	0.186	0.994	0.935	0.445	0.995	0.15
Compound_154	N#CC(c1ccccn1)(c1ccccc1)CCN(C)C	0.094	0.576	0.002	0.188	0.283	0.56	0.001	0.014	0.502	0.0	0.349
Compound_155	CCOC(=O)On1ccc(=O)n1c1ccccc1	0.245	0.327	0.631	0.489	0.3	0.662	0.921	0.088	0.557	0.431	0.592
Compound_156	CCC(C1CCCC(C1=O)C(CC)C)C	0.979	0.217	0.215	0.467	0.05	0.015	0.413	0.084	0.761	1.0	0.638
Compound_157	COc1ccc(cc1)CCCC(=O)c1ccc(cc1)OC	0.829	0.704	0.536	0.615	0.705	0.991	0.886	0.508	0.473	0.113	0.537
Compound_158	Clc1cc(C)c2c(c1)[nH]cc2S	0.537	0.514	0.867	0.572	0.537	0.639	0.139	0.931	0.968	0.936	0.795
Compound_159	Cc1cc(N(=O)=O)c(c(c1)S(=O)(=O)[O-])Cl	0.903	0.393	0.603	0.529	0.531	0.635	0.971	0.993	0.43	0.989	0.381
Compound_160	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])Nc1ccc(c(c1)S(=O)(=O)O)N=NC1C(=NN(C1=O)c1cc(cc(c1C)Nc1nc(Cl)nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)[O-]	0.596	0.478	0.992	0.538	0.739	0.654	0.823	0.947	0.408	0.163	0.416
Compound_161	FC(=CCn1c(=O)n(CC=C(F)F)c(=O)n(c1=O)CC=C(F)F)F	0.401	0.379	0.67	0.629	0.591	0.207	0.657	0.924	0.725	0.235	0.837
Compound_162	[O-]C(=O)CCCC=CCC1C(O)CC(C1C=CC(COc1cscc1)O)O	0.88	0.417	0.165	0.368	0.804	0.7	0.907	0.224	0.202	0.897	0.604
Compound_163	O=C1C=CC2(C(=C1)CCC1C2CCC2(C1CCC2C(C(=O)O)C)C)C	0.941	0.94	0.098	0.571	0.956	0.918	0.032	0.745	0.083	0.983	0.05
Compound_164	COC(=N)CC(=O)OC	0.566	0.089	0.274	0.551	0.036	0.005	0.089	0.986	0.502	0.03	0.271
Compound_165	Oc1cc(O)c(cc1N=Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)N(=O)=O)S(=O)(=O)[O-])N=Nc1ccc(cc1)N(=O)=O	0.879	0.519	0.996	0.576	0.739	0.709	0.922	0.995	0.474	0.473	0.397
Compound_166	CC(=O)Nc1cc(ccc1N=Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-])NC(=O)c1ccc(cc1)C(=O)Nc1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.682	0.465	0.984	0.593	0.768	0.674	0.316	0.916	0.398	0.177	0.095
Compound_167	COc1cc(ccc1NC(=O)C(C(=O)C)N=Nc1cc(cc(c1O)NC(=O)c1ccccc1)S(=O)(=O)[O-])c1ccc(c(c1)OC)NC(=O)C(C(=O)C)N=Nc1cc(ccc1O)S(=O)(=O)C	0.48	0.481	0.945	0.705	0.742	0.67	0.797	0.98	0.407	0.873	0.167
Compound_168	O=C(c1ccccc1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1Oc1ccccc1C)S(=O)(=O)[O-]	0.752	0.523	0.973	0.614	0.741	0.796	0.99	0.975	0.447	0.39	0.16
Compound_169	BrCC(C(=O)Nc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])c(c(c1C)S(=O)(=O)[O-])C)Br	0.46	0.534	0.906	0.464	0.721	0.656	0.936	0.943	0.42	0.717	0.411
Compound_170	CCCCCCC(=Cc1ccccc1)C(OC)OC	0.948	0.294	0.736	0.622	0.083	0.6	0.998	0.987	0.826	0.999	0.894
Compound_171	CN(c1ccc(cc1)N=Nc1nncn1C)Cc1ccccc1	0.641	0.694	0.806	0.563	0.178	0.911	0.55	0.433	0.85	0.712	0.332
Compound_172	CCc1cc(C=O)cc(c1O)CC	0.574	0.251	0.099	0.603	0.257	0.956	0.537	0.389	0.918	0.919	0.248
Compound_173	O=C1OCCC1N(C(=O)C1CC1)c1cccc(c1)Cl	0.756	0.468	0.78	0.653	0.809	0.341	0.917	0.84	0.414	0.082	0.716
Compound_174	Fc1ccc(cc1CC#N)F	0.795	0.158	0.817	0.683	0.449	0.09	0.999	0.853	0.853	0.938	0.779
Compound_175	CC(CCc1ccc(cc1)O)O	0.801	0.2	0.058	0.555	0.455	0.615	0.75	0.409	0.211	0.04	0.02
Compound_176	Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(C)c2c3c1c(=O)c1c(c3c(c(=O)[nH]2)C(=O)c2ccccc2)cccc1	0.629	0.714	0.691	0.519	0.804	0.692	0.958	0.857	0.463	0.118	0.342
Compound_177	[O-]C(=O)c1cc(N=Nc2ccc(c(c2)N=Nc2c(O)c3c(cc2S(=O)(=O)[O-])cc(cc3NS(=O)(=O)c2ccc(c(c2)C(=O)[O-])O)S(=O)(=O)[O-])S(=O)(=O)[O-])ccc1O	0.585	0.376	0.7	0.406	0.731	0.677	0.912	0.869	0.368	0.234	0.317
Compound_178	ClC1CCCC1C(=O)C1CCCC1Cl	0.993	0.267	0.376	0.614	0.6	0.629	0.955	0.996	0.548	1.0	0.908
Compound_179	CCOC(=O)CC(Nc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)C	0.723	0.792	0.874	0.506	0.688	0.652	0.216	0.485	0.414	0.965	0.603
Compound_180	NCC(CC(CCNS(=O)(=O)c1ccc(cc1)C)C)(C)C	0.22	0.376	0.001	0.095	0.163	0.168	0.047	0.008	0.456	0.007	0.089
Compound_181	CO[Si](CCc1ccc(cc1)S(=O)(=O)N=N#N)(OC)OC	0.438	0.385	0.542	0.496	0.292	0.461	0.818	0.057	0.226	0.115	0.292
Compound_182	CCO[Si](OCC)(OCC)CCCNC(=O)OC1CC(C)CCC1C(C)C	0.494	0.453	0.29	0.393	0.071	0.281	0.107	0.527	0.392	0.026	0.175
Compound_183	CCN(c1ccc(cc1C)[N+]#N)CC	0.493	0.472	0.486	0.634	0.074	0.467	0.423	0.519	0.844	0.912	0.515
Compound_184	CCO[SiH2]C=C	0.83	0.14	0.812	0.622	0.066	0.093	0.978	0.957	0.44	1.0	0.885
Compound_185	ClCC(=O)CC(=O)OC(C)C	0.799	0.055	0.09	0.6	0.453	0.155	0.999	0.991	0.667	0.151	0.936
Compound_186	CC(CC(C)(C)C)Cc1ccc(cc1)Nc1ccccc1	0.923	0.573	0.495	0.414	0.823	0.959	0.986	0.757	0.83	0.842	0.807
Compound_187	CCOC(c1ccccc1)CCC#N	0.519	0.194	0.7	0.57	0.208	0.14	0.964	0.795	0.346	0.864	0.942
Compound_188	O=C1N(SC2CCCCC2)C(=O)C2C1CCCC2	0.606	0.609	0.107	0.451	0.5	0.689	0.308	0.536	0.605	0.997	0.598
Compound_189	N#CC(c1nc(=O)c2c([nH]1)cccc2)N=Nc1cccc2c1C(=O)c1c(C2=O)cccc1	0.685	0.673	1.001	0.726	0.972	0.6	0.994	0.913	0.573	0.067	0.791
Compound_190	CC(OCCOCCOC(C)C)C	0.758	0.079	0.309	0.508	0.136	0.088	0.993	0.369	0.86	0.984	0.824
Compound_191	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)O)Nc1ccc(c(c1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1cc(ccc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cccc(c1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.738	0.363	1.0	0.562	0.743	0.665	0.763	0.874	0.455	0.193	0.515
Compound_192	O=C1CC2=CCCC(C2CC1(C)C)(C)C	0.988	0.728	0.737	0.622	0.304	0.053	0.101	0.902	0.401	1.0	0.406
Compound_193	C=CC(CCC=C(CC(C=O)C)C)C	0.872	0.046	0.397	0.594	0.128	0.077	0.93	0.99	0.628	1.0	0.969
Compound_194	CCOC(OCCC(=C)C1CCC(=CC1)C)C	0.944	0.264	0.802	0.632	0.152	0.221	0.951	0.982	0.391	1.0	0.899
Compound_195	CCCCCCC(c1cc(OC(=O)C=CC)c(cc1N(=O)=O)N(=O)=O)C	0.787	0.46	0.453	0.663	0.955	0.834	0.989	0.99	0.652	0.999	0.869
Compound_196	O=C(c1ccccc1O)OCC=Cc1ccccc1	0.704	0.687	0.702	0.761	0.734	0.592	0.985	0.835	0.234	0.626	0.753
Compound_197	C=CC(OC(=O)CCc1ccccc1)(CCC=C(C)C)C	0.851	0.169	0.669	0.668	0.19	0.132	0.957	0.999	0.459	0.996	0.683
Compound_198	CCC(=O)C1CC(CCC1C)C(C)C	0.979	0.144	0.144	0.425	0.062	0.019	0.343	0.082	0.226	1.0	0.664
Compound_199	CC(=O)OC(Cc1ccc(cc1)C)(C)C	0.38	0.138	0.134	0.621	0.127	0.084	0.679	0.945	0.755	0.529	0.178
Compound_200	CC(OP(=O)([O-])[O-])CC(C)C	0.904	0.178	0.765	0.579	0.037	0.023	0.996	0.536	0.433	0.941	0.694
Compound_201	O=C(Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.892	0.422	0.999	0.542	0.805	0.706	0.299	0.995	0.432	0.102	0.305
Compound_202	O=C=NCCCCC(CC(CN=C=O)C)C	0.947	0.117	0.481	0.396	0.067	0.229	0.256	0.444	0.713	0.861	0.6
Compound_203	CC1=NN(C(=O)C1N=Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1cc(cc(c1O)N(=O)=O)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccccc1	0.678	0.579	0.968	0.59	0.723	0.669	0.899	0.984	0.408	0.297	0.435
Compound_204	CCCCCCCCCCCCN(C(=N)N)CCCNC(=N)N	0.229	0.2	0.057	0.388	0.031	0.973	0.324	0.338	0.801	0.487	0.105
Compound_205	O=C1c2cc3c(cc2C(=O)c2c1cccc2)nc(nc3Nc1cc2c(c3c1C(=O)c1ccccc1C3=O)[nH]c1c(c2=O)cccc1)c1ccc(cc1)c1ccccc1	0.746	0.695	0.999	0.783	0.849	0.652	0.919	0.83	0.72	0.051	0.939
Compound_206	CC1=NNC(=O)C1C=C1C(=O)NN=C1C	0.417	0.397	0.773	0.461	0.161	0.562	0.422	0.948	0.289	0.342	0.689
Compound_207	CC(CC(CC(C=CCC1CC(=O)OC1=O)C)C)C	0.883	0.154	0.8	0.551	0.487	0.039	0.999	0.996	0.703	0.995	0.72
Compound_208	CCCCCC#CC(=O)OCCC=CCC	0.827	0.092	0.446	0.658	0.506	0.862	0.998	0.98	0.799	1.0	0.76
Compound_209	COc1cc(ccc1N=NC(C(=O)Nc1ccccc1Cl)C(=O)C)c1ccc(c(c1)OC)N=NC(C(=O)Nc1ccccc1Cl)C(=O)C	0.505	0.729	0.994	0.767	0.861	0.728	0.772	0.683	0.451	0.986	0.684
Compound_210	CCCCCCC(OC(=O)C)CCCCCCCCCCC(=O)OCCOC	0.94	0.015	0.149	0.694	0.129	0.098	0.999	0.14	0.398	0.974	0.883
Compound_211	CC[N+]1=C(C=Cc2c(=O)on(c2c2ccccc2)C)C(c2c1ccc(c2)S(=O)(=O)c1ccccc1)(C)C	0.547	0.629	0.111	0.739	0.659	0.671	0.957	0.824	0.432	0.976	0.653
Compound_212	C=CCCCCc1ccccn1	0.181	0.256	0.562	0.598	0.09	0.515	0.037	0.9	0.415	0.422	0.396
Compound_213	CC(C#N)CC[Si]1(C)O[Si](C)(CCC(C#N)C)O[Si](O[Si](O1)(C)CCC(C#N)C)(C)CCC(C#N)C	0.779	0.209	0.102	0.44	0.389	0.463	0.875	0.789	0.657	0.805	0.5
Compound_214	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)[O-])Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-]	0.773	0.465	0.99	0.553	0.775	0.686	0.407	0.985	0.407	0.388	0.618
Compound_215	CN1C(=S)N(C(=CC=C2CCC(N2C)(C)C)C1=O)C	0.349	0.544	0.008	0.515	0.12	0.696	0.024	0.603	0.484	0.832	0.424
Compound_216	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1C#N)N(=O)=O)CC[N+](C)(C)C	0.808	0.61	0.744	0.778	0.635	0.698	0.88	0.928	0.503	0.026	0.711
Compound_217	Cc1ccc(cc1)N1N=C(CC1C)C1=[N+](C)c2c(C1(C)C)cccc2	0.56	0.753	0.124	0.555	0.402	0.728	0.924	0.219	0.587	0.117	0.728
Compound_218	CC(Nc1ccc2c(c1N=Nc1ccc(c(c1)C)N=Nc1cccc(c1)C)cccc2)C	0.857	0.752	0.997	0.566	0.836	0.783	0.852	0.97	0.486	0.997	0.82
Compound_219	ClC1(Cl)CCCC2(C1O2)Cl	0.909	0.238	0.12	0.452	0.319	0.525	0.997	0.394	0.358	0.983	0.875
Compound_220	CCN(c1ccc(cc1)C(c1ccc(cc1C)N(Cc1ccccc1S(=O)(=O)O)CC)c1ccc(cc1C)N(Cc1ccccc1S(=O)(=O)O)CC)CC	0.402	0.452	0.594	0.412	0.941	0.737	0.95	0.502	0.412	0.65	0.225
Compound_221	CCOP(=S)(OC(CC)C)S	0.756	0.188	0.105	0.336	0.077	0.023	0.998	0.005	0.57	0.983	0.609
Compound_222	CCCC[Sn](OS(=O)(=O)CC)(CCCC)CCCC	0.775	0.3	0.027	0.564	0.662	0.847	0.993	0.935	0.382	0.998	0.603
Compound_223	CSCCC(C(=O)OCc1ccccc1)N	0.089	0.214	0.152	0.418	0.083	0.042	0.006	0.056	0.346	0.098	0.033
Compound_224	CNc1ccc(cc1N(=O)=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.401	0.593	0.697	0.236	0.876	0.263	0.107	0.986	0.546	0.043	0.641
Compound_225	C#CCOP(=O)(OCC#C)OCC	0.922	0.229	0.892	0.492	0.091	0.154	0.998	0.262	0.43	0.998	0.594
Compound_226	COC1=C(C)CC=CC1	0.752	0.394	0.491	0.534	0.113	0.053	0.891	0.964	0.853	0.978	0.876
Compound_227	CCCOCC#CCOCCC	0.79	0.142	0.308	0.539	0.109	0.634	0.998	0.306	0.597	0.993	0.719
Compound_228	CO[Si](CCCN=C(N(C)C)N(C)C)(OC)OC	0.423	0.201	0.144	0.588	0.035	0.159	0.014	0.756	0.402	0.006	0.359
Compound_229	CCC1(CCCCN(C1=O)C)c1cccc(c1)OC	0.086	0.556	0.418	0.64	0.102	0.333	0.016	0.156	0.273	0.061	0.304
Compound_230	CCC1(CCCCN(C1=O)C)c1cccc(c1)O	0.128	0.566	0.35	0.545	0.241	0.302	0.011	0.526	0.259	0.002	0.28
Compound_231	CCCCCC(C1CCCO1)O	0.806	0.317	0.014	0.577	0.182	0.205	0.873	0.489	0.352	0.777	0.389
Compound_232	CCC#CCC1(CCCC1=O)C(=O)OC	0.744	0.46	0.237	0.535	0.172	0.85	0.921	0.866	0.332	0.562	0.678
Compound_233	CCCCCCC#CC(=O)OCCC=CCC	0.873	0.092	0.446	0.658	0.52	0.862	0.999	0.98	0.835	1.0	0.76
Compound_234	Oc1c(C)nc(c2c1COC2)Cc1ccccc1	0.511	0.552	0.498	0.473	0.323	0.576	0.236	0.664	0.465	0.707	0.783
Compound_235	CC(C1(CCCCC1)C(=O)N1CCCC1)C	0.853	0.352	0.568	0.609	0.02	0.206	0.015	0.243	0.374	0.039	0.169
Compound_236	O=C1C=CC2(C(=C1)C(F)CC1C2(F)C(O)CC2(C1CC(C2(O)C(=O)COC(=O)c1ccccc1O)C)C)C	0.921	0.96	0.155	0.967	0.902	0.967	0.634	0.04	0.147	0.594	0.184
Compound_237	Oc1c2c(cc(c1N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.853	0.511	0.984	0.597	0.802	0.737	0.939	0.988	0.511	0.48	0.144
Compound_238	CCCCNC(=O)c1cc(ccc1OCC#C)N(=O)=O	0.523	0.492	0.462	0.465	0.251	0.7	0.011	0.883	0.421	0.146	0.336
Compound_239	CC(C(=C)C1C(=CCCC1C#N)C)C	0.982	0.276	0.472	0.625	0.604	0.063	0.453	0.989	0.749	0.839	0.845
Compound_240	OCCCC(=CCCC(C=C)C)C	0.792	0.147	0.159	0.528	0.139	0.027	0.314	0.589	0.087	0.624	0.899
Compound_241	CCCC=CC(=O)OCCC(C)C	0.965	0.019	0.715	0.731	0.664	0.153	0.996	0.882	0.32	0.964	0.898
Compound_242	CCN(CC(COCCCCCCOCC(CN(CC)CC)O)O)CC	0.081	0.078	0.021	0.139	0.073	0.387	0.079	0.188	0.368	0.173	0.24
Compound_243	CCCCCCCCCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCCCCCCCCC	0.082	0.376	0.084	0.433	0.007	0.249	0.085	0.093	0.446	0.203	0.12
Compound_244	CCCCCOC1CCCCC1O	0.658	0.297	0.014	0.577	0.151	0.274	0.794	0.489	0.49	0.882	0.333
Compound_245	CCCCCCCCCCOC1CCCCC1O	0.85	0.297	0.014	0.577	0.253	0.62	0.979	0.489	0.581	0.882	0.333
Compound_246	Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.756	0.3	0.962	0.564	0.834	0.675	0.831	0.174	0.45	0.038	0.763
Compound_247	C=CC(c1cccnc1)(c1ccc(cc1)Br)O	0.196	0.726	0.902	0.743	0.218	0.621	0.005	0.891	0.461	0.704	0.837
Compound_248	CC1=CCC(CC1)C(OC(=O)c1ccccc1)(C)C	0.878	0.497	0.514	0.573	0.191	0.563	0.442	0.57	0.566	0.999	0.764
Compound_249	CCCCCCCC(=O)OC(C1CCC(=CC1)C)(C)C	0.906	0.186	0.563	0.592	0.336	0.066	0.87	0.723	0.404	1.0	0.86
Compound_250	CCN(c1ccc(cc1)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-])Cc1ccc(cc1)S(=O)(=O)[O-]	0.498	0.507	0.963	0.518	0.783	0.737	0.826	0.942	0.469	0.901	0.297
Compound_251	CC(C1=Cc2ccccc2OC21C=Cc1c(O2)cc(cc1)N(Cc1ccccc1)Cc1ccccc1)C	0.659	0.615	0.867	0.59	0.912	0.679	0.973	0.967	0.562	0.893	0.843
Compound_252	CC[n+]1c(C=CC=c2ccn(c3c2cccc3)CC)sc2c1c1ccccc1cc2	0.66	0.634	0.694	0.622	0.613	0.641	0.854	0.959	0.78	0.437	0.761
Compound_253	[O-]CCCCCCC	0.957	0.06	0.27	0.639	0.019	0.017	0.998	0.961	0.698	1.0	0.908
Compound_254	COc1cc2C=C(CCc2c(c1OC)OC)C(=O)O	0.622	0.621	0.585	0.305	0.609	0.401	0.604	0.1	0.749	0.118	0.693
Compound_255	OCCN(c1ccc(cc1)C(=O)c1ccc(cc1)N(CCO)C)C	0.813	0.478	0.304	0.542	0.362	0.903	0.175	0.542	0.437	0.001	0.161
Compound_256	OCC(CNc1cccc2c1cccc2)O	0.406	0.62	0.938	0.432	0.178	0.078	0.06	0.135	0.38	0.038	0.561
Compound_257	CCc1cc(C)c(c(c1Nc1cc(Oc2ccccc2)c(c2c1C(=O)c1ccccc1C2=O)N)CC)S(=O)(=O)[O-]	0.598	0.541	0.905	0.492	0.767	0.669	0.989	0.977	0.44	0.847	0.454
Compound_258	CC=Cc1cc(C=CC)c(cc1C=CC)C=CC	0.89	0.162	0.888	0.695	0.085	0.056	0.964	0.938	1.006	0.997	0.415
Compound_259	Clc1nc(Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)[O-])C)S(=O)(=O)[O-])nc(n1)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)[O-]	0.605	0.518	0.963	0.555	0.739	0.655	0.415	0.981	0.408	0.097	0.509
Compound_260	CC(=O)Nc1cc(ccc1N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)N(CCOc1ccccc1)CCOc1ccccc1	0.829	0.699	0.731	0.583	0.707	0.652	0.491	0.556	0.693	0.962	0.446
Compound_261	CC(C(=O)OC(C(Cl)(Cl)Cl)c1ccccc1)C	0.477	0.149	0.554	0.677	0.188	0.328	0.924	0.926	0.267	0.835	0.514
Compound_262	CCCCCCCCCCCCC(OCC)OCC	0.925	0.045	0.449	0.572	0.083	0.28	0.999	0.931	0.588	0.999	0.9
Compound_263	O=N(=O)c1cc(ccc1C(c1ccc(cc1N(=O)=O)N(=O)=O)[n+]1ccc(cc1)C(C)(C)C)N(=O)=O	0.571	0.649	0.67	0.526	0.794	0.733	0.655	0.895	0.52	0.905	0.913
Compound_264	O=C1c2ccccc2C(=O)c2c1c1oc(nc1cc2)c1ccc(cc1)c1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)c1nc2c(o1)c1C(=O)c3ccccc3C(=O)c1cc2	0.5	0.65	0.996	0.881	0.825	0.657	0.997	0.934	0.771	0.9	0.897
Compound_265	CCCCCCCOC(=O)OCCOCCOCCOC(=O)OCCCCCCC	0.907	0.022	0.176	0.663	0.247	0.54	0.996	0.783	0.833	0.997	0.481
Compound_266	O=C(N1CCNCC1)OCC(O)(C)C	0.027	0.264	0.008	0.406	0.023	0.021	0.0	0.013	0.191	0.001	0.115
Compound_267	OCC(C1CCC2C1(C)CCC1C2CCC2=CC(=O)C=CC12C)C	0.978	0.93	0.117	0.816	0.957	0.983	0.125	0.444	0.32	0.713	0.134
Compound_268	CC(CCC=C(C)C)CCOC(=O)CCC(C)C	0.863	0.021	0.893	0.711	0.232	0.014	0.989	0.948	0.131	0.999	0.94
Compound_269	CCCCCCC(=O)Oc1ccc(cc1)C	0.794	0.25	0.469	0.673	0.347	0.112	0.669	0.806	0.125	0.997	0.558
Compound_270	CC(CCC(=O)OC1CCCCC1)C	0.722	0.188	0.375	0.516	0.071	0.017	0.911	0.176	0.128	0.988	0.098
Compound_271	c1ccc(cc1)c1nn2c(nc1c1ccccc1)nc(c2c1ccccc1)c1ccccc1	0.487	0.616	0.874	0.791	0.727	0.828	0.825	0.744	0.979	0.183	0.783
Compound_272	CCCCCCCCCCc1c(cccc1S(=O)(=O)[O-])Oc1cccc(c1CCCCCCCCCC)S(=O)(=O)[O-]	0.646	0.655	0.377	0.457	0.653	0.75	0.688	0.988	0.463	0.978	0.238
Compound_273	[O-]C(=O)c1cc2ccccc2c(c1O)c1c(O)c(cc2c1cccc2)C(=O)[O-]	0.846	0.775	0.97	0.489	0.968	0.982	0.382	0.942	0.678	0.124	0.985
Compound_274	CCOc1cc(N)c(cc1NC(=O)c1ccc(cc1)N)OCC	0.656	0.736	0.989	0.646	0.536	0.468	0.944	0.313	0.462	0.086	0.676
Compound_275	BrCOc1cccc(c1)O	0.863	0.252	0.881	0.752	0.477	0.134	0.986	0.554	0.245	0.322	0.892
Compound_276	Cc1ccc(cc1)C1(CC=Cc2c1c(N)ccc2)S(=O)(=O)O	0.532	0.491	0.058	0.436	0.477	0.601	0.863	0.272	0.397	0.16	0.355
Compound_277	CCCCCCCCCCCCCC[N+](Cc1ccc(cc1)CC)(C)C	0.364	0.619	0.069	0.667	0.016	0.837	0.433	0.754	0.941	0.023	0.085
Compound_278	CN(CCCNC(=O)CCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl)C	0.498	0.601	0.014	0.111	0.515	0.594	0.781	0.079	0.403	0.04	0.213
Compound_279	CCN(c1ccc(c(c1)C)N=Nc1cc(Cl)ccc1C#N)CC[N+](C)(C)C	0.645	0.694	0.648	0.656	0.842	0.716	0.969	0.839	0.511	0.238	0.542
Compound_280	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)N(CC)CC)CC	0.183	0.75	0.958	0.626	0.791	0.571	0.997	0.815	0.502	0.89	0.86
Compound_281	OCC(=O)Nc1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.439	0.469	0.966	0.566	0.662	0.636	0.32	0.876	0.236	0.009	0.514
Compound_282	OCC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.494	0.492	0.966	0.566	0.65	0.633	0.481	0.876	0.361	0.009	0.516
Compound_283	CC(=O)NC1CCC(CC1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.428	0.534	0.282	0.401	0.607	0.618	0.568	0.905	0.379	0.22	0.408
Compound_284	CC=C(CCOC(=O)c1ccccc1)C	0.661	0.223	0.776	0.707	0.065	0.146	0.981	0.922	0.763	0.942	0.609
Compound_285	COc1cc(C=O)ccc1O[Si](OC)(OC)C	0.463	0.32	0.678	0.6	0.214	0.499	0.693	0.057	0.584	0.667	0.545
Compound_286	C#CC(OC(OC(C#C)(C)C)(OC(C#C)(C)C)[SiH3])(C)C	0.82	0.14	0.086	0.497	0.142	0.396	0.97	0.684	0.619	0.987	0.444
Compound_287	COC([SiH2]OC(CCCC(C=C)C)(C)C)OC	0.952	0.034	0.022	0.552	0.272	0.207	0.969	0.945	0.459	0.95	0.612
Compound_288	CCCC[Sn](SCCC(=O)OCCCCCCCCCC)(SCCC(=O)OCCCCCCCCCC)SCCC(=O)OCCCCCCCCCC	0.738	0.059	0.173	0.716	0.955	0.969	0.998	0.93	0.658	0.997	0.714
Compound_289	CCCC(CC(CC(C)C)(S)C)C	0.94	0.06	0.559	0.499	0.168	0.135	0.992	0.308	0.728	0.998	0.682
Compound_290	Clc1nc(nc(n1)Nc1ccccc1S(=O)(=O)[O-])Nc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])c(c(c1C)S(=O)(=O)[O-])C	0.626	0.481	0.984	0.547	0.734	0.686	0.84	0.987	0.445	0.471	0.547
Compound_291	CCCCCCCCCCCCCCC#CCCCCCCCCCCCCC	0.966	0.138	0.309	0.563	0.196	0.933	1.0	0.989	0.924	1.0	0.71
Compound_292	O=C1C(=Cc2ccc(cc2)S(=O)(=O)[O-])Sc2c1ccc(c2)S(=O)(=O)[O-]	0.526	0.729	0.426	0.451	0.494	0.741	0.777	0.95	0.39	0.983	0.204
Compound_293	O=COC1C=C(C)CCC1C(C)C	0.949	0.361	0.321	0.577	0.282	0.193	0.279	0.688	0.665	0.995	0.491
Compound_294	NC(=O)NC(=O)NC(=O)C(=O)N	0.146	0.119	0.019	0.204	0.148	0.02	0.002	0.017	0.356	0.501	0.37
Compound_295	O=C1CCNc2c1cccc2	0.432	0.433	0.914	0.405	0.07	0.098	0.008	0.216	0.487	0.016	0.28
Compound_296	CCCCOC(=O)CC(OOC(C)(C)C)(OOC(C)(C)C)CC	0.739	0.019	0.132	0.672	0.159	0.101	0.991	0.465	0.712	0.971	0.766
Compound_297	CCCCCCCCCCC(C(=O)O)SCCCC	0.587	0.076	0.062	0.396	0.427	0.06	0.996	0.28	0.363	0.744	0.48
Compound_298	N#[N+]c1cccc(c1N)N(C)C	0.79	0.319	0.899	0.519	0.223	0.15	0.634	0.862	0.833	0.951	0.455
Compound_299	Nc1ccccc1C(=O)c1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.41	0.342	0.962	0.491	0.875	0.698	0.891	0.937	0.472	0.082	0.763
Compound_300	Nc1ccccc1C(=O)c1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.477	0.342	0.959	0.533	0.9	0.704	0.891	0.942	0.483	0.082	0.763
Compound_301	CCCCCCCC[Si](CCCCCCCC)(CCCCCCCC)Br	0.971	0.612	0.267	0.682	0.197	0.35	1.0	0.987	1.009	1.0	0.641
Compound_302	O=C(C1CCCCC1C(=O)[O-])OC(COC(=O)C1CCCCC1C(=O)O)COC(=O)C1CCCCC1C(=O)[O-]	0.762	0.348	0.038	0.308	0.686	0.678	0.957	0.566	0.859	0.532	0.726
Compound_303	CC(=O)CCC(=O)C1CC2CC1C=C2	0.983	0.391	0.075	0.548	0.623	0.073	0.279	0.603	0.393	0.999	0.78
Compound_304	Cc1cc(ccc1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C(C)(C)C	0.551	0.485	0.927	0.519	0.697	0.647	0.981	0.981	0.443	0.662	0.35
Compound_305	Cc1ccc(c(c1C)O)c1c(O)ccc(c1C)C	0.897	0.601	0.487	0.797	0.799	0.948	0.288	0.991	0.602	0.991	0.89
Compound_306	OCC1C(=CCC2C1C2(C)C)C	0.98	0.312	0.025	0.583	0.517	0.135	0.292	0.356	0.414	0.751	0.829
Compound_307	N#CN1CCOCCOCCOCCOCCOCC1	0.086	0.251	0.044	0.151	0.113	0.043	0.014	0.298	0.601	0.957	0.768
Compound_308	CCOC(=O)N1CCC(CC1)(Nc1ccc(cc1)F)C(=O)N	0.124	0.458	0.161	0.381	0.077	0.158	0.001	0.069	0.33	0.119	0.332
Compound_309	CCOC(=O)C1CC2CC1CC2C	0.902	0.294	0.22	0.596	0.265	0.07	0.66	0.377	0.202	0.999	0.738
Compound_310	CCCCCCCCCCCCCCCCCCOCN(c1nc(nc(n1)N(COCC[N+](CCO)(CCO)C)COC)N(COC(=O)C)COCCCCCCCCCCCCCCCCCC)COC	0.463	0.47	0.001	0.453	0.142	0.233	0.602	0.447	0.553	0.666	0.453
Compound_311	CCOc1cc(N)cc(c1O)C	0.257	0.261	0.835	0.579	0.417	0.146	0.93	0.664	0.413	0.074	0.826
Compound_312	CCCNCC(CO)O	0.003	0.17	0.007	0.192	0.019	0.002	0.0	0.005	0.243	0.193	0.038
Compound_313	NCCCCC(C(=O)OCCN)N	0.064	0.079	0.019	0.396	0.031	0.017	0.0	0.022	0.142	0.008	0.094
Compound_314	COc1cc(N=Nc2ccc(c(c2)C(=O)[O-])O)c2c(c1N=Nc1c(O)cc(c3c1ccc(c3)NC(=O)C(C(=O)C)N=Nc1ccccc1C(=O)[O-])S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-]	0.482	0.554	0.996	0.507	0.776	0.669	0.795	0.885	0.407	0.468	0.205
Compound_315	Clc1cc(c(cc1n1[nH]c2c(c1=O)cc(cc2N(=O)=O)N(=O)=O)Cl)S(=O)(=O)[O-]	0.543	0.589	0.936	0.487	0.697	0.654	0.424	0.966	0.418	0.522	0.521
Compound_316	COc1ccc2c(c1)c1c(C)cc(c(c1[nH]2)C)C=O	0.389	0.77	0.969	0.617	0.794	0.742	0.996	0.138	0.694	0.663	0.994
Compound_317	OC=C1CC(C)c2c(C1=O)[nH]c1c2cc(cc1)OC	0.482	0.837	0.911	0.572	0.729	0.71	0.883	0.815	0.622	0.346	0.941
Compound_318	CCOC(=O)C(c1nc2c(n1C)c(=O)n(c(=O)n2C)C)C#N	0.279	0.327	0.057	0.419	0.294	0.277	0.007	0.145	0.441	0.019	0.61
Compound_319	CCCCOC(=O)CC(C(=O)OCCCC)SP(=S)(OCCC)OCCC	0.658	0.034	0.498	0.708	0.361	0.225	0.995	0.913	0.495	0.999	0.731
Compound_320	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3cccc(c3)S(=O)(=O)[O-])nc(n2)N(CCO)C)nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])C	0.958	0.497	0.554	0.384	0.862	0.71	0.961	0.928	0.424	0.039	0.814
Compound_321	CC(=N)NOC(=O)c1ccc(cc1)C=Cc1ccc(cc1)c1nc2c(o1)cccc2	0.241	0.731	1.001	0.76	0.771	0.645	0.944	0.936	0.841	0.862	0.518
Compound_322	N#[N+]c1ccc(cc1Cl)N=Nc1ccc(cc1)N(=O)=O	1.003	0.574	0.993	0.771	0.68	0.693	0.998	0.998	0.805	0.999	0.972
Compound_323	O=C1NC(=O)C(C(=O)N1Cc1ccccc1)c1ccccc1	0.057	0.384	0.169	0.257	0.076	0.396	0.021	0.153	0.313	0.009	0.327
Compound_324	O=COC1C2(C)CCCC1(C)CC2	0.94	0.621	0.408	0.573	0.24	0.403	0.917	0.959	0.389	0.996	0.315
Compound_325	CCCCCCCCCCC(CN(CCC(=O)[O-])CCO)O	0.45	0.125	0.033	0.164	0.059	0.101	0.046	0.235	0.13	0.091	0.142
Compound_326	Nc1ccc(c(c1)N)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.764	0.426	0.996	0.688	0.745	0.74	0.66	0.998	0.494	0.234	0.181
Compound_327	N#N=C1C=C(c2c(C1=O)cccc2)S(=O)(=O)Oc1c(ccc(c1OS(=O)(=O)C1=CC(=N#N)C(=O)c2c1cccc2)C(=O)c1ccccc1)OS(=O)(=O)C1=CC(=N#N)C(=O)c2c1cccc2	0.735	0.672	0.864	0.604	0.936	0.705	0.689	0.825	0.485	0.258	0.25
Compound_328	CCC(NC(=O)c1cc(NC)c2c(c1N)C(=O)c1c(C2=O)cccc1)NC1CCCC(C1)C	0.633	0.646	0.224	0.46	0.22	0.438	0.893	0.511	0.783	0.469	0.259
Compound_329	CCOC(=O)C1CC2CC(C1CC2C)C(C)C	0.902	0.321	0.22	0.601	0.249	0.063	0.908	0.347	0.226	0.999	0.78
Compound_330	COc1cc(ccc1OC)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.562	0.546	0.917	0.797	0.539	0.601	0.555	0.93	0.334	0.225	0.786
Compound_331	O=C1c2cccc(c2C(=O)c2c1c(ccc2)NC(=O)c1ccccc1)Nc1nc(nc(n1)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.776	0.622	0.993	0.709	0.892	0.836	0.75	0.854	0.714	0.193	0.937
Compound_332	CCC(c1ccc(cc1)OCC1OC1)(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1	0.284	0.65	0.567	0.729	0.985	0.817	0.92	0.977	0.655	0.973	0.985
Compound_333	CCCCCC=CCCCCC	0.964	0.053	0.331	0.625	0.319	0.019	0.993	0.952	0.97	1.0	0.845
Compound_334	CCC1=C(CC)C(C(CC1=O)(C)C)(C)CC	0.993	0.349	0.34	0.495	0.131	0.093	0.075	0.951	0.432	1.0	0.951
Compound_335	CCCCCCCCCCCCCCCCCCCCCCc1ccccc1	0.9	0.12	0.443	0.557	0.118	0.401	0.999	0.926	0.972	1.0	0.528
Compound_336	CCCCCc1ccc(cc1)Oc1ccccc1N=Nc1c(O)c2c(ccc(c2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)COc1cccc(c1)NC(=O)CCl	0.741	0.609	0.872	0.54	0.804	0.675	0.71	0.939	0.41	0.466	0.347
Compound_337	CCN(c1ccc(cc1)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-])Cc1cccc(c1)S(=O)(=O)[O-]	0.575	0.507	0.963	0.509	0.683	0.807	0.826	0.942	0.518	0.901	0.297
Compound_338	CCCCCCCCCCC=CC(C(=O)N1CCCCC1)CC(=O)O	0.522	0.312	0.043	0.178	0.155	0.311	0.829	0.096	0.497	0.341	0.092
Compound_339	COc1cc(N=Nc2cccc(c2)S(=O)(=O)[O-])ccc1NC(=O)NNc1cc(C)c(cc1OC)N=Nc1cccc(c1)S(=O)(=O)[O-]	0.662	0.459	0.99	0.514	0.672	0.655	0.494	0.927	0.42	0.675	0.461
Compound_340	CCOc1ccc(cc1)N=Nc1ccc(cc1)N=Nc1cc(ccc1Cl)S(=O)(=O)[O-]	0.854	0.589	0.977	0.54	0.713	0.726	0.387	0.957	0.355	0.936	0.27
Compound_341	[O-]S(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1cc(ccc1S(=O)(=O)[O-])Nc1nc(F)nc(c1Cl)F)N)O)N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.752	0.403	1.0	0.602	0.744	0.652	0.868	0.99	0.469	0.318	0.388
Compound_342	COC(CCC(C(OC)OC)C)OC	0.785	0.026	0.252	0.482	0.06	0.035	0.989	0.713	0.421	0.643	0.598
Compound_343	CC1=NN(C(=N)C1N=Nc1ccc(cc1N(=O)=O)S(=O)(=O)C)c1ccccc1	0.587	0.488	0.97	0.674	0.52	0.621	0.006	0.252	0.402	0.557	0.669
Compound_344	CCC(=O)C(=CC1CCC(=CC1)C)C	0.976	0.199	0.411	0.608	0.173	0.061	0.31	0.874	0.348	1.0	0.923
Compound_345	CCOc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)C(c1ccc(c(c1)OCC)N=Nc1c(O)ccc2c1cccc2)c1ccccc1	0.609	0.787	0.861	0.713	0.986	0.888	0.989	0.919	0.453	0.971	0.937
Compound_346	CCCCCCCCCCCCCCCCCc1[nH]c2c(n1)c(ccc2)S(=O)(=O)[O-]	0.492	0.358	0.991	0.421	0.605	0.676	0.36	0.949	0.394	0.281	0.403
Compound_347	CCCCCC(=O)CC(=O)OC(COC(=O)CC(=O)CCCCC)COC(=O)CC(=O)CCCCC	0.952	0.005	0.279	0.757	0.206	0.304	0.998	0.3	0.444	0.982	0.887
Compound_348	CCCCCCCCCCCCc1ccccc1C[n+]1cccc2c1cccc2	0.687	0.493	0.638	0.663	0.409	0.843	0.3	0.949	0.996	0.963	0.693
Compound_349	O=C1c2cccc(c2C(=O)c2c1c(ccc2)NC(=O)c1ccccc1)Nc1nc(Oc2ccccc2)nc(n1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.813	0.605	0.993	0.668	0.871	0.845	0.859	0.67	0.7	0.157	0.93
Compound_350	CCOc1cc(N=Nc2ccc(c(c2)OC)N)c2c(c1N=Nc1c(O)ccc3c1ccc(c3)S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-]	0.741	0.556	1.0	0.58	0.844	0.707	0.609	0.963	0.419	0.348	0.22
Compound_351	CCOc1cc(N=Nc2cc(OC)c(cc2Cl)N)c2c(c1N=Nc1c(O)ccc3c1ccc(c3)S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-]	0.741	0.577	0.997	0.533	0.782	0.659	0.534	0.956	0.429	0.844	0.274
Compound_352	COc1cc(N=Nc2ccc(cc2)N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])C	0.752	0.495	0.996	0.561	0.741	0.768	0.914	0.967	0.477	0.302	0.136
Compound_353	CCC(c1ccc2c(c1)c(C)ccc2)C	0.805	0.568	0.334	0.625	0.147	0.127	0.801	0.985	0.886	1.0	0.878
Compound_354	CC(=O)C(C(=O)Nc1ccc(c(c1)C(=O)[O-])O)N=Nc1ccc(cc1C(=O)[O-])c1ccc(c(c1)C(=O)[O-])N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)[O-])N=Nc1cc(ccc1O)S(=O)(=O)N)Nc1ccccc1	0.588	0.457	0.053	0.424	0.721	0.665	0.657	0.54	0.407	0.187	0.307
Compound_355	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])Nc1ccc(c(c1)N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])C)S(=O)(=O)[O-]	0.638	0.458	0.991	0.556	0.706	0.653	0.894	0.989	0.408	0.125	0.385
Compound_356	CCCCCCCCCCc1ccccc1Oc1ccccc1	0.661	0.579	0.602	0.595	0.486	0.711	0.847	0.982	0.97	1.0	0.979
Compound_357	C=C1CCC(O)C(CCC2C1CC2(C)C)C	0.951	0.452	0.119	0.563	0.594	0.629	0.715	0.973	0.264	0.992	0.888
Compound_358	Nc1ccc(c(c1)N)N=Nc1cc2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.794	0.426	0.989	0.674	0.774	0.694	0.264	0.996	0.479	0.234	0.181
Compound_359	C=CC1C[N+]2(CCC1CC2C(c1ccnc2c1cccc2)O)Cc1ccccc1	0.107	0.325	0.879	0.441	0.51	0.481	0.074	0.613	0.299	0.334	0.258
Compound_360	Cc1ccc(cc1)S(=O)(=O)N(c1ccccc1O)C(=O)C	0.32	0.484	0.815	0.668	0.566	0.432	0.142	0.035	0.387	0.175	0.202
Compound_361	Clc1ccc2c(c1)C(c1c(O2)ccc(c1)Cl)c1ccccc1C(=O)[O-]	0.786	0.504	0.843	0.535	0.86	0.75	0.958	0.596	0.564	0.941	0.941
Compound_362	Clc1ccc(cc1)CCCC(=O)c1ccc(cc1)Cl	0.901	0.525	0.45	0.582	0.728	0.956	0.977	0.794	0.388	0.978	0.939
Compound_363	CCCCCCCCCC(=O)OCCOCCOCCO	0.883	0.07	0.09	0.727	0.157	0.336	0.907	0.625	0.184	0.842	0.332
Compound_364	CCCCCCCC[Sn]1(OC(=O)C=CC(=O)O[Sn]2(CCCCCCCC)OC(=O)C=CC(=O)O2)OC(=O)C=CC(=O)O1	0.861	0.282	0.245	0.657	0.983	0.971	1.0	0.998	0.985	0.999	0.772
Compound_365	OC1(CCCCC1)C1CC2C(C1(C)CC2)(C)C	0.917	0.896	0.04	0.463	0.611	0.187	0.134	0.352	0.4	0.978	0.648
Compound_366	CCN(c1ccc(cc1)N=NC1N(C)C=N[NH+]1C)Cc1ccccc1	0.404	0.735	0.363	0.576	0.297	0.852	0.06	0.303	0.363	0.932	0.42
Compound_367	COc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])N(c1nc(Cl)nc(n1)OC)C	0.736	0.599	0.995	0.591	0.794	0.69	0.833	0.791	0.493	0.936	0.475
Compound_368	COc1ccc(cc1)N=Nc1c(O)c(N=Nc2ccc(cc2)Nc2ccc(cc2S(=O)(=O)[O-])N(=O)=O)cc(c1O)N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.802	0.518	0.994	0.612	0.727	0.704	0.882	0.991	0.511	0.622	0.404
Compound_369	Oc1cc(O)c(cc1N=Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O)S(=O)(=O)[O-])N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O	0.801	0.464	0.995	0.608	0.738	0.699	0.928	0.997	0.495	0.333	0.407
Compound_370	BrC(=C)C(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-]	0.801	0.621	0.989	0.597	0.729	0.691	0.906	0.98	0.481	0.629	0.402
Compound_371	CCOc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.692	0.531	0.989	0.635	0.726	0.674	0.904	0.964	0.375	0.081	0.33
Compound_372	CC(=O)Nc1nnc(s1)SCC#C	0.261	0.351	0.401	0.371	0.29	0.426	0.224	0.017	0.463	0.054	0.533
Compound_373	CCCO[Si](CC(CNCCN)C)(OCCC)C	0.091	0.118	0.018	0.321	0.017	0.159	0.001	0.01	0.093	0.052	0.248
Compound_374	C=CC(C(=O)C)(CC=C(C)C)C	0.782	0.05	0.381	0.619	0.195	0.013	0.492	0.982	0.661	0.999	0.946
Compound_375	CCOC[SiH](NCCC[Si](OCC)(OCC)OCC)NCCC[Si](OCC)(OCC)OCC	0.355	0.099	0.478	0.468	0.039	0.128	0.144	0.301	0.373	0.082	0.259
Compound_376	CCOC[SiH](OC(=C)C)OC(=C)C	0.899	0.167	0.407	0.464	0.225	0.106	0.992	0.329	0.399	0.998	0.832
Compound_377	CCOP(=O)(C(=O)c1c(C)cc(cc1C)C)c1ccccc1	0.654	0.528	0.94	0.548	0.603	0.183	0.982	0.221	0.783	0.484	0.911
Compound_378	C=CC[N+]1=C(SC(=C(c2ccccc2)C=c2sc3c(n2CC)cccc3)C1=O)C=c1sc(c(n1CC)c1ccccc1)c1ccccc1	0.685	0.71	0.583	0.361	0.796	0.659	0.963	0.492	0.356	0.8	0.614
Compound_379	CCCCCc1ccccc1c1ccccc1	0.873	0.463	0.698	0.742	0.266	0.154	0.986	0.799	0.942	0.989	0.752
Compound_380	CCCCCCCCCc1ccccc1c1ccccc1	0.934	0.43	0.698	0.742	0.266	0.154	0.986	0.799	1.003	0.996	0.806
Compound_381	CCCCCCCCCCCC(C(=O)O)CC	0.754	0.01	0.072	0.2	0.087	0.005	0.888	0.226	0.08	0.854	0.358
Compound_382	CCCC(C(COC(=O)CO)CC)OC(=O)CO	0.756	0.06	0.007	0.62	0.054	0.097	0.288	0.131	0.396	0.744	0.638
Compound_383	O=C(C(=O)Nc1ccc(c(c1)S(=O)(=O)O)N)Nc1ccc(c(c1)S(=O)(=O)O)N	0.373	0.405	0.963	0.463	0.647	0.636	0.081	0.101	0.17	0.165	0.167
Compound_384	O=C1CC(=NN1Cc1ccc(cc1)S(=O)(=O)O)C(=O)O	0.085	0.291	0.849	0.307	0.616	0.513	0.448	0.277	0.398	0.015	0.314
Compound_385	[O-]C(=O)C(=O)Nc1cccc(c1)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1cccc(c1)NC(=O)C(=O)[O-])S(=O)(=O)[O-]	0.786	0.489	1.0	0.63	0.826	0.703	0.611	0.997	0.332	0.318	0.235
Compound_386	Clc1cc(N=Nc2c(N)ccc3c2c(O)cc(c3)S(=O)(=O)[O-])c(cc1C)S(=O)(=O)[O-]	0.638	0.483	0.975	0.586	0.772	0.685	0.864	0.926	0.454	0.873	0.267
Compound_387	CCO[Si](OCC)(OCC)CCCNC(=O)NC(c1ccccc1)C	0.334	0.344	0.662	0.345	0.023	0.44	0.667	0.739	0.402	0.026	0.132
Compound_388	CC(N(CC(COc1ccc(cc1)NC(=O)C)O)CC(COc1ccc(cc1)NC(=O)C)O)C	0.032	0.602	0.013	0.347	0.531	0.702	0.02	0.006	0.334	0.451	0.508
Compound_389	CCCCCCCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCC	0.871	0.012	0.147	0.702	0.151	0.063	0.998	0.401	0.229	0.997	0.905
Compound_390	N#CCC(CCCC(OC)(C)C)C	0.976	0.104	0.009	0.434	0.273	0.081	0.699	0.801	0.537	0.07	0.838
Compound_391	O=C(c1ccc(cc1)N=Nc1cc(N=Nc2cc(N=Nc3ccc(c(c3)C(=O)[O-])O)ccc2O)c(cc1O)O)Nc1ccc(cc1)N=NC1C(=O)NN=C1C	0.705	0.612	0.997	0.608	0.822	0.698	0.8	0.341	0.397	0.839	0.61
Compound_392	CCCCC(C[N+](CC)(C)C)CC	0.732	0.746	0.029	0.551	0.02	0.21	0.004	0.105	0.673	0.398	0.233
Compound_393	CCCCCCCCC=CCCCCCCCC(=O)OC(CCC)N	0.617	0.064	0.163	0.561	0.206	0.262	0.398	0.704	0.368	0.889	0.097
Compound_394	COC(c1ccccc1OC)OC	0.255	0.14	0.808	0.618	0.032	0.136	0.369	0.035	0.642	0.798	0.247
Compound_395	COc1ccccc1COC(=O)CC(C)C	0.195	0.239	0.917	0.587	0.104	0.019	0.644	0.761	0.36	0.565	0.274
Compound_396	O=COC(CCCC(=C)C=C)(C)C	0.901	0.032	0.586	0.603	0.233	0.119	0.647	0.99	0.583	0.983	0.873
Compound_397	CC(=O)OCCCCCC(C)(C)C	0.896	0.011	0.182	0.65	0.15	0.053	0.981	0.853	0.818	0.968	0.749
Compound_398	COC(=O)c1ccc2c(c1)n(CCCCS(=O)(=O)[O-])c(=Cc1ccc3c([n+]1C)cccc3)s2	0.713	0.663	0.058	0.539	0.646	0.721	0.924	0.551	0.377	0.067	0.541
Compound_399	CCN(c1ccc2c(c1)[o+]c1c(n2)ccc(c1)Nc1cccc(c1)C)CC	0.23	0.77	0.979	0.57	0.574	0.519	0.713	0.988	0.827	0.97	0.902
Compound_400	ClCC(C[N+](CC(CCl)O)(CC)CC)O	0.092	0.256	0.023	0.522	0.093	0.053	0.069	0.218	0.538	0.073	0.328
Compound_401	CCCCCCCCC(COC(=O)C=CC(=O)OCC(CCCCCCCC)CCCCCC)CCCCCC	0.988	0.067	0.178	0.755	0.861	0.598	0.998	0.943	0.963	1.0	0.938
Compound_402	C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl)C	0.911	0.53	0.841	0.738	0.228	0.454	0.443	0.972	0.412	0.407	0.603
Compound_403	CCCCCC(=O)CC=CC(=O)OC	0.995	0.028	0.309	0.599	0.576	0.184	0.995	0.962	0.793	0.999	0.912
Compound_404	CCN(c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C)CC[n+]1ccccc1	0.347	0.602	0.823	0.615	0.684	0.654	0.664	0.947	0.38	0.42	0.393
Compound_405	Cc1csc(=CC=Cc2oc3c([n+]2Cc2ccccc2)cccc3)n1Cc1ccccc1	0.542	0.673	0.186	0.342	0.663	0.648	0.97	0.443	0.755	0.919	0.517
Compound_406	OC(=O)C(Cc1ccc(cc1Cl)Cl)O	0.312	0.19	0.38	0.38	0.658	0.262	0.881	0.41	0.16	0.392	0.067
Compound_407	OC(=O)C(Cc1ccc(c(c1)Cl)Cl)O	0.243	0.19	0.686	0.347	0.234	0.198	0.943	0.769	0.281	0.392	0.067
Compound_408	O=C1NC(O)(NC=C1N(=O)=O)c1ccccc1	0.235	0.456	0.116	0.305	0.197	0.86	0.0	0.029	0.511	0.085	0.663
Compound_409	COc1ccc(cc1F)CCC(=O)O	0.475	0.196	0.352	0.52	0.274	0.265	0.941	0.015	0.455	0.11	0.015
Compound_410	OCCS(=O)(=O)c1cc(N)ccc1OC	0.26	0.33	0.536	0.5	0.473	0.588	0.248	0.309	0.315	0.006	0.176
Compound_411	COc1cc(N=Nc2cccc(c2)S(=O)(=O)[O-])ccc1N=Nc1ccc(cc1)O	0.796	0.494	0.967	0.546	0.668	0.673	0.506	0.588	0.461	0.547	0.134
Compound_412	COc1cc(N=Nc2ccc(c(c2)C(=O)O)O)c2c(c1[N+]#N)cccc2	0.647	0.831	0.859	0.428	0.898	0.608	0.998	0.307	0.504	0.981	0.917
Compound_413	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1cccc(c1)NC(=O)C(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1cccc(c1)NC(=O)C(=O)[O-])S(=O)(=O)[O-]	0.736	0.481	1.0	0.624	0.812	0.69	0.626	0.996	0.343	0.122	0.328
Compound_414	CC1=CCC2C(C1C1(C)OCCO1)C2(C)C	0.972	0.564	0.146	0.609	0.704	0.346	0.674	0.805	0.414	0.964	0.875
Compound_415	CCCCCCCCCCCC1CC(=C(C1)O[Si](C)(C)C)O[Si](C)(C)C	0.91	0.491	0.039	0.562	0.382	0.524	0.997	0.764	0.819	0.988	0.739
Compound_416	CCCCCCCCCc1ccc(c(c1CCCCCCCCC)O)S(=O)(=O)O	0.585	0.518	0.682	0.323	0.547	0.55	0.354	0.108	0.477	0.779	0.154
Compound_417	Oc1ccc(cc1C=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N=Cc1cc(Br)ccc1O)Br	0.466	0.468	0.816	0.793	0.658	0.654	0.623	0.691	0.389	0.965	0.66
Compound_418	Oc1c(Br)cc(cc1Br)C(c1ccccc1S(=O)(=O)O)(c1cc(Br)c(c(c1)Br)O)O	0.359	0.556	0.095	0.438	0.705	0.66	0.581	0.08	0.554	0.995	0.258
Compound_419	CC(=O)OC(CC(CC(C)(C)C)C)C	0.882	0.017	0.067	0.403	0.196	0.052	0.937	0.482	0.762	0.735	0.616
Compound_420	O=C1c2cccc(c2Cc2c1cccc2N(=O)=O)N(=O)=O	0.893	0.791	0.868	0.637	0.55	0.847	0.997	0.996	0.544	0.999	0.964
Compound_421	CCC(C(=O)C)C(=O)[O-]	0.793	0.057	0.025	0.304	0.06	0.014	0.908	0.56	0.315	0.376	0.924
Compound_422	COc1ccc(cc1OP(=O)(O)O)C1CC(=O)c2c(O1)cc(cc2OP(=O)(O)O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O	0.301	0.752	0.011	0.339	0.9	0.639	0.067	0.018	0.382	0.023	0.488
Compound_423	CCCCCCCCCCCCCCCCCC(=O)OCC(C(C(C(CN)O)O)O)O	0.12	0.268	0.019	0.549	0.052	0.04	0.022	0.022	0.269	0.065	0.026
Compound_424	CN1CCC(C1)(C)CN1c2ccccc2Sc2c1cccc2	0.046	0.699	0.075	0.168	0.924	0.139	0.013	0.013	0.103	0.002	0.212
Compound_425	COc1ccccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)S(=O)(=O)[O-]	0.674	0.495	0.997	0.637	0.837	0.684	0.922	0.971	0.448	0.176	0.329
Compound_426	O=c1c2ccc(c3c2c(c2c1cccc2)nn3C(C)C)c1ccc2c3c1n(nc3c1c(c2=O)cccc1)C(C)C	0.679	0.713	0.994	0.793	0.895	0.737	0.993	0.994	0.56	0.784	0.871
Compound_427	CCC=C(c1ccc(cc1)Cl)Cl	0.88	0.429	0.547	0.746	0.339	0.437	0.992	0.797	0.74	0.997	0.168
Compound_428	O=CC(=C(c1ccc(cc1)F)Cl)C	0.952	0.478	0.328	0.671	0.135	0.353	0.997	0.986	0.962	0.999	0.721
Compound_429	CCC=C(c1ccc(cc1)F)Cl	0.927	0.427	0.547	0.746	0.139	0.07	0.997	0.797	0.963	0.997	0.185
Compound_430	CCOc1cc(ccc1C1(OC(=O)c2c1cc(cc2)C(=O)O)c1c2ccccc2n(c1C)CC)N(CC)CC	0.681	0.738	0.932	0.518	0.99	0.884	1.0	0.649	0.413	0.519	0.988
Compound_431	CCOC(=O)c1ccc2c(c1)C(=O)OC2(c1ccc(cc1OCC)N(CC)CC)c1c2ccccc2n(c1C)CC	0.695	0.738	0.999	0.634	0.981	0.878	1.0	0.491	0.421	0.703	0.992
Compound_432	O=C(C(=C)Cl)NCc1c(C)cc(c(c1C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C	0.625	0.559	0.75	0.397	0.729	0.647	0.961	0.935	0.441	0.264	0.441
Compound_433	CCCCCCCCCCCCCCCCCCOC(=O)CC#N	0.955	0.086	0.153	0.739	0.395	0.21	0.997	0.982	0.61	0.923	0.94
Compound_434	OCC1COC(O1)CC1OCC(O1)CO	0.544	0.146	0.076	0.479	0.148	0.261	0.076	0.3	0.277	0.804	0.329
Compound_435	CCCC(=O)OC(Cc1ccccc1)C	0.423	0.094	0.3	0.57	0.081	0.03	0.973	0.54	0.282	0.961	0.36
Compound_436	CCCCCCC(CC(=O)O)COC(=O)C	0.587	0.017	0.012	0.291	0.107	0.054	0.883	0.218	0.42	0.572	0.664
Compound_437	[O-]S(=O)(=O)c1ccc(c2c1cccc2)N=Nc1c(O)c2cc(N=Nc3cc(N)c(c(c3)N)N=Nc3ccc(cc3C)c3ccc(c(c3)C)N=Nc3ccc(c(c3)C(=O)[O-])O)c(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.61	0.474	0.998	0.664	0.765	0.673	0.897	0.989	0.419	0.13	0.119
Compound_438	COC(c1ccccc1)CCC#N	0.573	0.187	0.283	0.552	0.176	0.111	0.964	0.699	0.486	0.015	0.689
Compound_439	CCCCCCCCCCCCOCCOCCC#N	0.978	0.183	0.104	0.637	0.424	0.535	0.998	0.952	0.746	0.961	0.828
Compound_440	O=S(=O)(c1ccccc1S(=O)(=O)[O-])c1ccccc1S(=O)(=O)[O-]	0.603	0.563	0.488	0.442	0.649	0.657	0.962	0.849	0.422	0.988	0.068
Compound_441	Clc1cc(ccc1c1ccc(cc1Cl)N=Nc1ccc(c(c1)C(=O)[O-])O)N=NC1(N)C=Cc2c(C1)c(O)cc(c2)S(=O)(=O)[O-]	0.662	0.529	0.996	0.599	0.928	0.725	0.75	0.971	0.267	0.104	0.337
Compound_442	CCOc1cc(ccc1O)C1OCC(CO1)(C)C	0.381	0.557	0.703	0.682	0.635	0.189	0.354	0.908	0.308	0.821	0.448
Compound_443	CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(cc1C(=O)O)C(=O)O	0.842	0.182	0.698	0.473	0.13	0.357	0.939	0.373	0.624	0.746	0.885
Compound_444	CC1=NN(C(=O)C1N=Nc1cc(ccc1S(=O)(=O)[O-])NC(=O)C(=C)Br)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]	0.53	0.518	0.983	0.597	0.71	0.653	0.888	0.97	0.408	0.942	0.394
Compound_445	CC(CC(CC(OC(=O)C)CC(C)C)C)C	0.941	0.018	0.466	0.42	0.156	0.032	0.981	0.485	0.715	0.978	0.695
Compound_446	O=C(c1cccnc1)OCCc1ccccc1	0.1	0.728	0.711	0.559	0.058	0.122	0.03	0.005	0.319	0.027	0.673
Compound_447	CCCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.942	0.646	0.54	0.752	0.97	0.992	0.988	0.821	0.533	0.996	0.726
Compound_448	CCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCCC)CC)CC	0.965	0.113	0.275	0.535	0.104	0.098	0.987	0.016	0.604	0.992	0.769
Compound_449	[O-]S(=O)(=O)c1ccc2c(c1)c(N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])ccc2N=Nc1ccc(c2c1cccc2S(=O)(=O)[O-])Nc1nc(N)nc(n1)Cl	0.872	0.465	1.0	0.617	0.749	0.648	0.247	0.995	0.511	0.309	0.372
Compound_450	CCCCCCSc1ncn(n1)CC(=O)c1ccccc1O	0.709	0.678	0.534	0.683	0.159	0.604	0.808	0.431	0.425	0.248	0.398
Compound_451	NC(=N)N1N=C(C(=Cc2ccc(cc2)N(C)C)C1=O)C	0.405	0.336	0.646	0.518	0.115	0.682	0.061	0.922	0.393	0.145	0.188
Compound_452	N#CC(c1ccc(cc1Cl)N(=O)=O)c1ccccc1	0.928	0.513	0.503	0.617	0.966	0.59	0.998	0.992	0.695	1.0	0.979
Compound_453	Fc1ccc(cc1)Cn1c(N)nc2c1cccc2	0.353	0.588	0.852	0.494	0.55	0.794	0.042	0.327	0.643	0.93	0.738
Compound_454	O=C1NCCCCC1N(Cc1ccccc1)Cc1ccccc1	0.056	0.431	0.029	0.085	0.068	0.333	0.298	0.032	0.401	0.027	0.123
Compound_455	CCCCCCCCCCCCCCCCc1c(CCC)c(O)c(c2c1OC(=O)C2(O)c1ccccc1)C	0.665	0.847	0.103	0.547	0.904	0.614	0.996	0.643	0.401	0.97	0.892
Compound_456	CCCCCCCCCCCCCCCCOc1ccc(cc1)C1=C(C(=O)C=C(C1=O)C)C(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N=NC1C(=NN(C1=O)c1ccccc1)C)OC)C	0.678	0.659	0.334	0.452	0.663	0.667	0.823	0.848	0.407	0.974	0.273
Compound_457	CCOC(=O)C1CCC(=S)N1	0.018	0.367	0.394	0.601	0.025	0.066	0.004	0.089	0.302	0.689	0.377
Compound_458	OCC(COC(=O)CCSCCC(=O)OCC(CO)O)O	0.356	0.192	0.028	0.618	0.58	0.271	0.078	0.041	0.118	0.605	0.444
Compound_459	OC(=O)C1SC(SC(S1)C(=O)O)C(=O)O	0.527	0.311	0.12	0.189	0.456	0.202	0.039	0.432	0.547	0.096	0.217
Compound_460	CCCCCCCCCCCCCCCCCC(=O)N(CCCN(C)C)CCCN(C)C	0.834	0.137	0.037	0.282	0.01	0.547	0.924	0.037	0.302	0.487	0.349
Compound_461	CN1CCOCCOCCOCC1	0.08	0.253	0.027	0.082	0.06	0.029	0.017	0.018	0.475	0.195	0.419
Compound_462	COC(=O)Cc1cc(C)cc(=O)o1	0.775	0.421	0.379	0.533	0.256	0.21	0.991	0.903	0.558	0.571	0.866
Compound_463	OC(=O)CC(C(=O)O)NC(P(=O)(O)O)P(=O)(O)O	0.015	0.095	0.004	0.111	0.278	0.26	0.003	0.01	0.214	0.002	0.055
Compound_464	COC(=O)CCC=C=CCC1C(O)CC(C1C=CC(COc1ccccc1)O)O	0.724	0.529	0.104	0.527	0.894	0.733	0.665	0.857	0.404	0.764	0.283
Compound_465	Nc1cc(Cl)cc(c1)C(F)(F)F	0.929	0.275	0.955	0.604	0.484	0.128	0.997	0.954	0.713	0.972	0.353
Compound_466	CCCCN(CC(C(=O)OC)C)CCCC	0.095	0.159	0.041	0.147	0.028	0.018	0.001	0.408	0.332	0.279	0.514
Compound_467	Cc1cc(SCC(=O)O)c(cc1Cl)Cl	0.449	0.273	0.136	0.571	0.668	0.639	0.995	0.206	0.395	0.524	0.213
Compound_468	CCC(C(C(=O)OC)(C#N)CC)C	0.888	0.053	0.094	0.48	0.346	0.046	0.591	0.955	0.54	0.162	0.845
Compound_469	Fc1c(F)c(F)c(c(c1F)S(=O)(=O)[O-])F	0.887	0.51	0.688	0.526	0.244	0.144	0.99	0.942	0.409	0.995	0.105
Compound_470	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(C)C	0.487	0.352	0.021	0.432	-0.0	0.428	0.571	0.405	0.43	0.056	0.116
Compound_471	Clc1ccc(c(c1)Nc1ccccc1)N	0.963	0.76	0.914	0.597	0.674	0.411	0.991	0.993	0.974	0.998	0.951
Compound_472	CCCCCCCC[Sn](OC(=O)C=CC(=O)OCCCCCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCCCCCCCC)OC(=O)C=CC(=O)OCCCCCCCCCCCC	0.883	0.074	0.203	0.782	0.996	0.994	1.0	0.996	0.972	0.999	0.747
Compound_473	CC(CC(C)C)CCOP(=S)(OCCC(CC(C)C)C)S	0.863	0.101	0.245	0.332	0.173	0.093	1.0	0.009	0.567	0.997	0.631
Compound_474	[O-]S(=O)(=O)c1ccc2c(c1)c(ccc2N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])N=Nc1ccc(c2c1cccc2S(=O)(=O)[O-])Nc1nc(N)nc(n1)Cl	0.872	0.465	1.0	0.617	0.749	0.648	0.247	0.995	0.511	0.309	0.372
Compound_475	Clc1nc(Nc2ccc(cc2)NC2=CC(S(=O)(=O)[O-])C(C3=C2C(=O)c2ccccc2C3=O)(N)S(=O)(=O)[O-])nc(n1)Cl	0.658	0.627	0.99	0.558	0.77	0.77	0.892	0.924	0.425	0.407	0.573
Compound_476	CCOCCOc1nc(Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2cc(Cl)c(cc2Cl)S(=O)(=O)[O-])C)S(=O)(=O)[O-])nc(n1)Cl	0.618	0.639	0.997	0.553	0.703	0.653	0.636	0.979	0.408	0.243	0.531
Compound_477	N#Cc1cc(ccc1N=Nc1cc(Cl)c(cc1NC(=O)C)NCC(O)C)N(=O)=O	0.887	0.516	0.919	0.457	0.668	0.618	0.061	0.289	0.528	0.467	0.645
Compound_478	CCCC(C(Cc1c(cccc1O)Sc1cccc(c1CC(C(C(CCC)C)CCC)C)O)C)C(CCC)C	0.572	0.613	0.51	0.724	0.897	0.745	0.668	0.61	0.623	0.998	0.892
Compound_479	OC(C(C)(C)C)(Cn1ncnc1)COc1ccc(cc1)Cl	0.363	0.706	0.462	0.84	0.096	0.656	0.17	0.125	0.365	0.072	0.519
Compound_480	CC1=NN(C(=O)C1N=Nc1cccc(c1)NS(=O)(=O)c1ccccc1)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]	0.458	0.473	0.954	0.449	0.702	0.654	0.798	0.959	0.407	0.781	0.35
Compound_481	OCC(C(=O)C)CC=C(C)C	0.629	0.149	0.06	0.597	0.222	0.019	0.498	0.169	0.259	0.53	0.933
Compound_482	CC(CC(C)(C)C)CCOP(=O)(O)O	0.926	0.09	0.029	0.243	0.14	0.069	0.956	0.021	0.439	0.186	0.335
Compound_483	CCC(CCOC(=O)C(CC)C)C	0.747	0.012	0.641	0.591	0.076	0.012	0.981	0.145	0.559	0.997	0.905
Compound_484	CCC(C(=O)OCC(=C)C)C	0.906	0.084	0.441	0.618	0.308	0.009	0.976	0.934	0.611	1.0	0.967
Compound_485	Fc1ccc(cc1)c1oc(=O)oc1CCN1CCN(CC1)c1ccccc1	0.214	0.609	0.606	0.361	0.429	0.689	0.003	0.791	0.486	0.022	0.57
Compound_486	CC(C[N+](CCOC(=O)C(=C)C)(C)C)O	0.058	0.186	0.002	0.635	0.258	0.018	0.025	0.107	0.389	0.023	0.294
Compound_487	CCC(c1cc(ccc1OCC(=O)Nc1ccc(c(c1)NC(=O)c1ccc2c(c1O)cccc2)Cl)C(CC)(C)C)(C)C	0.741	0.719	0.979	0.748	0.823	0.853	0.926	0.887	0.464	0.747	0.593
Compound_488	Nc1cc2[nH]c(=O)c(=O)[nH]c2cc1N	0.505	0.579	0.397	0.482	0.349	0.608	0.353	0.021	0.606	0.146	0.79
Compound_489	N#CC1(CCCCC1)c1ccc(cc1)F	0.986	0.312	0.611	0.775	0.671	0.214	0.718	0.816	0.672	0.913	0.776
Compound_490	COC(=O)C1CNCCC1=O	0.013	0.254	0.022	0.342	0.006	0.016	0.004	0.047	0.212	0.004	0.037
Compound_491	OCCN(c1cccc(c1)N)CCO	0.194	0.249	0.616	0.375	0.117	0.134	0.002	0.877	0.267	0.002	0.491
Compound_492	CCCCCP(c1ccccc1)CCCCC	0.587	0.218	0.384	0.514	0.844	0.546	1.0	0.944	0.944	0.999	0.676
Compound_493	CCCCn1c2ccccc2c(c1C)C1(OC(=O)c2c1cccc2)c1c2ccccc2n(c1C)CC	0.661	0.708	0.634	0.539	0.928	0.823	0.999	0.513	0.381	0.099	0.809
Compound_494	COCc1ccc(c2c1cccc2)C	0.683	0.581	0.976	0.591	0.089	0.316	0.942	0.973	0.848	0.971	0.859
Compound_495	Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2cc(c(cc2S(=O)(=O)[O-])C)S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)N(c1ccccc1)C	0.765	0.488	1.0	0.616	0.729	0.648	0.789	0.994	0.435	0.782	0.454
Compound_496	Clc1nc(Nc2ccc(c(c2)C)N=Nc2ccc(cc2)C(=O)Nc2ccc(c(c2)S(=O)(=O)O)N=NC2C(=NN(C2=O)c2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)C)c(c(n1)Cl)Cl	0.649	0.508	1.001	0.553	0.722	0.648	0.979	0.876	0.408	0.138	0.321
Compound_497	CCOC(=O)C(=NOC(C(=O)OC(C)(C)C)(C)C)c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1	0.609	0.725	0.165	0.624	0.255	0.855	0.995	0.7	0.343	0.227	0.821
Compound_498	CCCCCCCCCCCCCC(=O)OCC(C(OC(=O)CCCCCCCCCCCCC)C)(COC(=O)CCCCCCCCCCCCC)CO	0.878	0.063	0.081	0.721	0.185	0.164	0.913	0.345	0.086	0.809	0.791
Compound_499	CCCCC(CCC(=O)C=C(C)C)CC	0.994	0.033	0.421	0.703	0.112	0.014	0.869	0.838	0.596	1.0	0.982
Compound_500	CC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O	0.476	0.516	0.937	0.474	0.731	0.673	0.849	0.889	0.397	0.325	0.365
Compound_501	CCOC(C=CC1C(=CCCC1(C)C)C)C	0.965	0.26	0.82	0.579	0.485	0.253	0.368	0.847	0.711	0.993	0.906
Compound_502	COc1cc(N=Nc2ccccc2OC)c(cc1N)C	0.704	0.73	0.993	0.638	0.451	0.554	0.993	0.439	0.839	0.969	0.869
Compound_503	CC1(C)CC(CC(N1)(C)C)N1CN(CN(C1)C1CC(C)(C)NC(C1)(C)C)C1CC(C)(C)NC(C1)(C)C	0.116	0.371	0.03	0.167	0.299	0.644	0.024	0.078	0.285	0.17	0.204
Compound_504	COCCOc1cc(N=Nc2c(Cl)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(CCOC)CCOC)NC(=O)C	0.712	0.682	0.728	0.597	0.714	0.571	0.628	0.401	0.537	0.676	0.492
Compound_505	[SiH3]COC(OCCC(CCC=C(C)C)C)OCCC(CCC=C(C)C)C	0.938	0.109	0.731	0.589	0.146	0.341	0.997	0.797	0.495	0.999	0.623
Compound_506	C[Si](OCCc1ccccc1)(OCCc1ccccc1)OCCc1ccccc1	0.64	0.566	0.76	0.552	0.764	0.541	0.997	0.409	0.897	0.738	0.714
Compound_507	CCC[n+]1c(C=C(C=c2oc3c(n2CCC)cc(cc3)c2ccccc2)CC)oc2c1cc(cc2)c1ccccc1	0.639	0.62	0.523	0.655	0.621	0.727	0.973	0.968	0.6	0.275	0.478
Compound_508	CCCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCC#N	0.969	0.487	0.679	0.632	0.705	0.903	0.831	0.969	0.611	0.927	0.911
Compound_509	OC1COCCOCCOCCOCCOC1	0.732	0.186	0.047	0.458	0.165	0.346	0.073	0.008	0.511	0.829	0.342
Compound_510	CCCC[N+](CCCC)(CCO)C	0.07	0.373	0.009	0.531	0.024	0.046	0.001	0.133	0.214	0.044	0.168
Compound_511	CC(=O)NCCS(=O)(=O)[O-]	0.031	0.138	0.029	0.173	0.007	0.016	0.001	0.834	0.394	0.093	0.341
Compound_512	CC1CCC(C(C1)C)O	0.844	0.18	0.078	0.422	0.052	0.061	0.558	0.211	0.302	0.93	0.141
Compound_513	CC(c1ccccc1)N1CCNCC1	0.013	0.311	0.014	0.238	0.002	0.106	-0.0	0.057	0.33	0.003	0.025
Compound_514	[O-]S(=O)(=O)c1cc(N=Nc2c(O)c3c(N=Nc4cc(N=Nc5ccc(c(c5)S(=O)(=O)[O-])c5nc6c(s5)cc(cc6)C)c(cc4O)O)cc(cc3cc2S(=O)(=O)[O-])S(=O)(=O)[O-])ccc1N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.67	0.574	1.0	0.7	0.717	0.662	0.943	0.998	0.448	0.369	0.23
Compound_515	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)ccc(c2)S(=O)(=O)[O-])CC	0.406	0.636	0.99	0.625	0.615	0.647	0.262	0.991	0.339	0.537	0.489
Compound_516	CCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]	0.985	0.01	0.047	0.418	0.085	0.275	0.999	0.921	0.058	0.993	0.353
Compound_517	CCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]	0.985	0.01	0.047	0.418	0.085	0.275	0.999	0.921	0.058	0.993	0.353
Compound_518	CCCCCCCCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O	0.976	0.019	0.048	0.28	0.221	0.36	0.987	0.592	0.061	0.845	0.317
Compound_519	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)C(O)C)O	0.954	0.171	0.144	0.745	0.235	0.268	0.819	0.917	0.112	0.989	0.568
Compound_520	CCC(c1cccc(c1N)CC)C	0.418	0.3	0.442	0.426	0.104	0.1	0.415	0.341	0.748	0.682	0.184
Compound_521	COC1CCc2c(C1=O)cccc2	0.695	0.558	0.716	0.456	0.027	0.407	0.789	0.203	0.418	0.646	0.815
Compound_522	N#Cc1c(=O)[nH]c(c(c1C)C=Nc1cccc2c1C(=O)c1ccccc1C2=O)O	0.602	0.726	0.615	0.603	0.926	0.333	0.989	0.494	0.497	0.162	0.61
Compound_523	N#Cc1c(O)[nH]c(=O)c(c1C)C=Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.685	0.758	0.885	0.601	0.952	0.55	0.611	0.894	0.564	0.062	0.687
Compound_524	C=CCc1cc(Nc2cccc(c2CC)CC=C)c(c(c1)CC=C)CC	0.418	0.471	0.957	0.589	0.447	0.278	0.959	0.984	0.595	0.869	0.75
Compound_525	CCCCCCCCC=CCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCC=CCCCCCCCC	0.211	0.453	0.023	0.481	0.02	0.3	0.07	0.296	0.453	0.162	0.226
Compound_526	CC(C1(C)CO1)C	0.821	0.133	0.043	0.509	0.118	0.03	0.944	0.189	0.462	0.979	0.85
Compound_527	O=CC1=C(C)c2c(C(C1)C)c1c([nH]2)ccc(c1)OC	0.505	0.736	0.924	0.573	0.742	0.746	0.743	0.485	0.754	0.856	0.988
Compound_528	COc1ccc(c(c1CN(c1nc(F)nc(c1Cl)F)C)S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.56	0.548	0.94	0.598	0.726	0.679	0.925	0.976	0.406	0.163	0.634
Compound_529	CCCCCC=CCCCC	0.964	0.053	0.331	0.625	0.319	0.019	0.993	0.952	0.97	1.0	0.845
Compound_530	COc1ccc(c2c1cccc2)S(=O)(=O)[O-]	0.85	0.586	0.945	0.476	0.215	0.587	0.603	0.818	0.498	0.918	0.308
Compound_531	CC(=O)SCC(C1CCC(=CC1)C)C	0.866	0.243	0.172	0.655	0.489	0.035	0.882	0.946	0.379	0.999	0.823
Compound_532	OC1OC(=O)C2C1OC1(O2)CCCCC1	0.788	0.279	0.047	0.458	0.09	0.314	0.053	0.878	0.306	0.41	0.303
Compound_533	OCCN(Cn1sc2c(c1=O)cccc2)C	0.139	0.659	0.603	0.161	0.06	0.499	0.03	0.214	0.081	0.359	0.404
Compound_534	CC(CC(c1ccc(cc1)C(C)C)(C)C)OC(=O)C	0.719	0.138	0.248	0.562	0.292	0.194	0.398	0.388	0.803	0.529	0.178
Compound_535	C=CC(OC(=O)Cc1ccccc1)(CCC=C(CCC=C(C)C)C)C	0.607	0.177	0.69	0.63	0.144	0.286	0.983	0.995	0.392	0.999	0.743
Compound_536	CCCCCCCCCCCCCC(=O)OCC1OC(C(C1OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)OC1C([O-])OC(C(C1O)O)CO	0.576	0.564	0.067	0.716	0.2	0.282	0.904	0.279	0.251	0.65	0.921
Compound_537	CCCCCCCCCCCCCCCCCC(OS(=O)(=O)[O-])(OS(=O)(=O)[O-])OC(=O)C	0.914	0.008	0.165	0.409	0.256	0.472	0.999	0.991	0.408	0.945	0.587
Compound_538	OCC1COC(O1)(CBr)c1ccc(cc1Cl)Cl	0.266	0.309	0.678	0.789	0.729	0.78	0.296	0.669	0.371	0.787	0.705
Compound_539	OC(COc1ccc(cc1)OCc1ccccc1)CNCCNC(=O)N1CCOCC1	0.077	0.235	0.001	0.196	0.419	0.203	0.022	0.025	0.382	0.623	0.204
Compound_540	Brc1ccc2c(c1)ccc(c2)OS(=O)(=O)[O-]	0.956	0.667	0.915	0.547	0.598	0.621	0.998	0.951	0.497	0.978	0.512
Compound_541	CCCCCCCCCCCCCCCCCC[Si](OC)(C)C	0.993	0.241	0.046	0.524	0.119	0.151	1.0	0.977	0.977	0.989	0.687
Compound_542	CC[N+](=C1C=CC(=C(c2ccccc2Cl)c2ccc(cc2)N(CC)CC)C=C1)CC	0.926	0.717	0.911	0.788	0.941	0.988	0.903	0.986	0.921	0.993	0.754
Compound_543	Oc1ccc2c(c1N=Nc1ccc(c(c1)N(=O)=O)N)cc(cc2)[N+](C)(C)C	0.959	0.705	0.93	0.576	0.905	0.623	0.496	0.996	0.498	0.86	0.834
Compound_544	ClCCn1nnn(c1=O)CC	0.273	0.388	0.316	0.612	0.072	0.285	0.052	0.688	0.777	0.524	0.535
Compound_545	CCC(c1cc(Cc2cc(cc(c2O)C(C)(C)C)C(CC)C)c(c(c1)C(C)(C)C)O)C	0.68	0.504	0.061	0.538	0.828	0.992	0.47	0.911	0.893	0.992	0.783
Compound_546	CC(CC(C(=O)NCC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C1CCCN1C(=O)CNC(=O)CCC(=O)O)C	0.288	0.549	0.619	0.464	0.534	0.505	0.073	0.719	0.34	0.917	0.219
Compound_547	CC1=Nc2c(C1C=CC1=[N+](C)c3c(C1(C)C)cccc3)cccc2	0.326	0.737	0.72	0.77	0.391	0.677	0.901	0.774	0.82	0.953	0.917
Compound_548	CC(CC(S(=O)(=O)[O-])O)CCCC(C)C	0.732	0.078	0.449	0.316	0.055	0.103	0.683	0.796	0.32	0.535	0.267
Compound_549	ClCC(=O)NCc1c(C)cc(c(c1C)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C	0.557	0.505	0.75	0.399	0.754	0.645	0.961	0.953	0.434	0.073	0.457
Compound_550	ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)Nc1ccccc1C	0.609	0.491	0.852	0.383	0.762	0.708	0.9	0.985	0.415	0.131	0.418
Compound_551	O=C(C(=C)Br)Nc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.479	0.594	0.968	0.656	0.718	0.648	0.911	0.952	0.425	0.705	0.458
Compound_552	Clc1nc(Nc2ccc(c(c2)N=Nc2c(C)nn(c2O)c2ccc(cc2)C(=O)Nc2ccc(c(c2)N=Nc2c(nn(c2O)c2ccc(cc2)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)Cl)Cl	0.712	0.468	0.952	0.619	0.729	0.652	0.725	0.965	0.383	0.323	0.339
Compound_553	O=C(Nc1ccc(c(c1)C)N=Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-])C=CC(=O)Nc1ccc(c(c1)C)N=Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.695	0.465	0.994	0.542	0.77	0.694	0.321	0.995	0.439	0.773	0.078
Compound_554	N#CC(c1ccccc1)c1ccc(cc1)N	0.714	0.757	0.846	0.508	0.796	0.751	0.996	0.831	0.884	0.997	0.974
Compound_555	CCCCOC(=O)CCC(O)C	0.434	0.035	0.041	0.712	0.093	0.066	0.709	0.238	0.496	0.838	0.353
Compound_556	Cc1ccc(cc1)OCCOCCOCCOCCOCCOP(=O)([O-])[O-]	0.251	0.459	0.851	0.712	0.508	0.204	0.994	0.931	0.613	0.947	0.548
Compound_557	CCCCCCCCOC(=O)C(=CC)C	0.986	0.043	0.46	0.798	0.52	0.069	0.997	0.994	0.968	1.0	0.972
Compound_558	CCCC(c1cc(C)c(c(c1N)C)N)C	0.757	0.347	0.715	0.569	0.141	0.222	0.637	0.625	0.808	0.876	0.311
Compound_559	OCC=C(C#CC(CC)(CC)O)C	0.835	0.239	0.18	0.56	0.355	0.86	0.144	0.459	0.577	0.517	0.75
Compound_560	[O-]P(=O)OCCOCCOc1ccc(cc1)N(=O)=O	0.792	0.609	0.882	0.725	0.932	0.269	0.993	0.883	0.157	0.986	0.451
Compound_561	CCOC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1	0.089	0.574	0.028	0.315	0.278	0.397	0.004	0.251	0.301	0.01	0.19
Compound_562	CCCOCC#CCO	0.687	0.183	0.292	0.517	0.059	0.58	0.955	0.128	0.472	0.764	0.635
Compound_563	CC(=O)Nc1ccc(cc1)OC(=O)c1cccc(c1OC(=O)C)C	0.262	0.814	0.722	0.585	0.558	0.79	0.612	0.07	0.511	0.625	0.167
Compound_564	C[Si](C(C)(C)C)(OS(=O)(=O)C(F)(F)F)C	0.82	0.15	0.01	0.642	0.06	0.245	0.996	0.987	0.416	0.995	0.416
Compound_565	O=C1C2=C(C(=O)c3c1cccc3)C(C(C=C2NC1CCCCC1)S(=O)(=O)[O-])(N)S(=O)(=O)[O-]	0.662	0.619	0.535	0.46	0.428	0.766	0.114	0.677	0.384	0.226	0.409
Compound_566	O=C(c1ccc(cc1)N=NC1C(=O)N(N=C1C(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)[O-]	0.555	0.433	0.983	0.682	0.676	0.661	0.392	0.951	0.408	0.043	0.381
Compound_567	OC(=O)C(c1ccc(c(c1)Cl)O)O	0.096	0.127	0.051	0.376	0.769	0.237	0.725	0.124	0.223	0.983	0.408
Compound_568	O=C1OC(c2c1cccc2)(Cl)c1ccc(c(c1)S(=O)(=O)Cl)Cl	0.586	0.593	0.966	0.615	0.593	0.669	0.662	0.84	0.431	0.896	0.522
Compound_569	C=CCN(CC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CN(CC=C)CC=C)O)(C)C)O)CC=C	0.049	0.499	0.077	0.352	0.626	0.883	0.013	0.719	0.089	0.222	0.17
Compound_570	CCCCC(C(=O)[O-])(C)C	0.85	0.038	0.22	0.299	0.049	0.008	0.962	0.944	0.136	0.784	0.826
Compound_571	Oc1c(N=Nc2cccc3c2cccc3)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.82	0.536	0.985	0.6	0.683	0.699	0.817	0.985	0.49	0.628	0.176
Compound_572	O=C1C(N=Nc2ccccc2S(=O)(=O)O)C(=NN1c1cc(NC(=O)c2cc(Cl)nnc2Cl)cc(c1C)S(=O)(=O)O)C(=O)O	0.59	0.503	0.983	0.713	0.711	0.655	0.621	0.651	0.408	0.192	0.336
Compound_573	O=C(C(=C)C)Oc1ccc(cc1)C(c1ccccc1)(C)C	0.781	0.463	0.583	0.685	0.955	0.913	0.985	0.965	0.748	0.996	0.798
Compound_574	C=CCOc1ccc(cc1)C(c1ccccc1)(C)C	0.805	0.558	0.945	0.767	0.862	0.983	0.953	0.992	0.235	0.943	0.66
Compound_575	CCCCCCCCCCCCCCCCCCOC(=O)C(S(=O)(=O)[O-])CC(=O)OCC(CCCC)CC	0.648	0.02	0.105	0.545	0.077	0.192	0.969	0.789	0.419	0.98	0.299
Compound_576	CCCCCCCC1N(CCOCCC(=O)[O-])C=CN1CCC(=O)[O-]	0.43	0.389	0.039	0.185	0.404	0.126	0.835	0.262	0.368	0.985	0.834
Compound_577	CCCCCCCCOC(=O)CCS	0.804	0.046	0.087	0.729	0.203	0.286	0.998	0.794	0.773	0.993	0.816
Compound_578	OC(=O)CC1=NN(C(=O)C1)c1ccc(cc1)S(=O)(=O)O	0.312	0.283	0.935	0.241	0.378	0.536	0.081	0.052	0.401	0.009	0.301
Compound_579	O=N(=O)c1cc2ccccc2c(c1N(=O)=O)S(=O)(=O)O	0.935	0.422	0.972	0.427	0.66	0.635	0.956	0.989	0.454	0.845	0.369
Compound_580	Cc1ccc(c(c1)C)NS(=O)(=O)c1cc(ccc1Cl)N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-]	0.451	0.418	0.992	0.441	0.713	0.669	0.854	0.986	0.411	0.57	0.374
Compound_581	Cc1ccc(cc1)S(=O)(=O)c1ccccc1N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-]	0.559	0.456	0.964	0.618	0.871	0.702	0.871	0.995	0.427	0.442	0.21
Compound_582	COC(=O)C(Oc1ccccc1)(C)C	0.169	0.147	0.159	0.641	0.074	0.009	0.35	0.095	0.422	0.203	0.071
Compound_583	Nc1ccc(cc1)SCC1COC(O1)(Cn1ccnc1)c1ccc(cc1Cl)Cl	0.354	0.615	0.944	0.746	0.904	0.765	0.014	0.986	0.376	0.985	0.69
Compound_584	CCCCC1OC(C)CC(C1)(C)O	0.924	0.43	0.043	0.543	0.091	0.072	0.87	0.624	0.55	0.942	0.61
Compound_585	CCC1CN2CCC1CC2C(c1ccnc2c1c(N(=O)=O)c(cc2)OC)O	0.268	0.685	0.794	0.295	0.855	0.687	0.048	0.029	0.456	0.843	0.888
Compound_586	N#CC(=c1[nH]c(=C2C(=O)NC(=O)N(C2=O)c2ccccc2)c2c1cccc2)C(=O)Nc1cccc(c1)C	0.604	0.651	0.961	0.562	0.85	0.431	0.095	0.921	0.407	0.055	0.805
Compound_587	O=C(c1ccccc1C(=O)O)c1ccc(c(c1)S(=O)(=O)Cl)Cl	0.412	0.546	0.689	0.505	0.644	0.678	0.412	0.883	0.43	0.978	0.517
Compound_588	N#CCCOCC[N+](Cc1ccccc1)(CC)CC	0.095	0.481	0.356	0.584	0.088	0.133	0.423	0.102	0.238	0.17	0.405
Compound_589	Nc1c(OS(=O)(=O)c2ccccc2)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O	0.649	0.34	0.969	0.399	0.856	0.668	0.829	0.815	0.48	0.169	0.703
Compound_590	Nc1ccc(cc1)NCc1ccc(cc1)N	0.785	0.661	0.949	0.543	0.23	0.933	0.145	0.823	0.925	0.532	0.928
Compound_591	O=C(c1ccccc1N)Nc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N	0.837	0.613	0.988	0.737	0.659	0.652	0.99	0.96	0.511	0.835	0.86
Compound_592	CCON(C(=N)C)OCC	0.428	0.134	0.706	0.506	0.037	0.171	0.021	0.585	0.313	0.871	0.587
Compound_593	CCOc1cccc(c1C#N)OCC	0.714	0.171	0.904	0.66	0.589	0.083	0.527	0.865	0.676	0.681	0.849
Compound_594	C=CC(COC(=O)C)CCC=C(C)C	0.817	0.043	0.256	0.716	0.323	0.02	0.978	0.999	0.817	0.996	0.964
Compound_595	CCCCCCCCCCCCCCCCCC(=O)NCC[NH+](CCO)CC	0.038	0.138	0.018	0.275	0.016	0.195	0.006	0.029	0.371	0.04	0.211
Compound_596	O=N(=O)Nc1[nH]cc(c(=O)n1)Cc1ccc(nc1)C	0.196	0.507	0.171	0.436	0.097	0.623	0.0	0.329	0.109	0.029	0.652
Compound_597	CCCCCCCCCOC(=O)c1ccccc1N	0.555	0.425	0.754	0.587	0.288	0.542	0.882	0.136	0.744	0.777	0.682
Compound_598	CCCCOC(=O)C(CCl)Cl	0.856	0.039	0.228	0.782	0.297	0.074	1.0	0.992	0.751	0.997	0.958
Compound_599	CCCCCC(C1(C)OCCO1)C(=O)OCC	0.915	0.308	0.298	0.672	0.15	0.06	0.998	0.496	0.332	0.994	0.917
Compound_600	COC(=O)c1ccccc1N=CC(CC1CC2CC1CC2)C	0.719	0.618	0.202	0.511	0.45	0.401	0.526	0.058	0.614	0.939	0.441
Compound_601	CCOC(=O)C1CCNCC1=O	0.044	0.275	0.071	0.448	0.053	0.024	0.001	0.005	0.267	0.114	0.026
Compound_602	CCCCCCCCCCCCCCCCCN1CC[N+](=C1CCCCCCCCCCCCCCCCC)C	0.282	0.644	0.037	0.566	0.043	0.674	0.537	0.904	0.968	0.449	0.267
Compound_603	CCOP(=O)(OCCOC(=O)N)CO	0.492	0.109	0.036	0.334	0.171	0.118	0.09	0.006	0.108	0.003	0.357
Compound_604	O=C(c1ccccc1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc2c(c1S(=O)(=O)O)ccc(c2)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O	0.71	0.506	0.919	0.531	0.745	0.698	0.972	0.881	0.403	0.188	0.37
Compound_605	CCCCOC(=O)CC[Sn](OC(=O)C)(OC(=O)C)CCC(=O)OCCCC	0.838	0.029	0.158	0.64	0.91	0.976	0.995	0.606	0.773	0.953	0.736
Compound_606	CCN(c1ccc(c(c1)C)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CC[n+]1ccccc1	0.603	0.611	0.872	0.772	0.693	0.652	0.516	0.988	0.714	0.505	0.694
Compound_607	SC1CC2CC(C1C)C2(C)C	0.921	0.361	0.037	0.476	0.605	0.642	0.842	0.376	0.665	0.996	0.404
Compound_608	CC(=O)Nc1cc2C(OS(=O)(=O)[O-])c3ccccc3C(c2cc1Cl)OS(=O)(=O)[O-]	0.489	0.732	0.14	0.472	0.71	0.761	0.975	0.097	0.431	0.977	0.554
Compound_609	CCCCCCCCCCC1CCC(=O)OC1	0.878	0.225	0.147	0.702	0.072	0.018	0.988	0.401	0.315	0.975	0.399
Compound_610	CCOc1cc(ccc1C1(OC(=O)c2c1cccn2)c1c2ccccc2n(c1C)CC)N(CC)CC	0.658	0.748	0.943	0.589	0.828	0.649	1.0	0.677	0.289	0.59	0.95
Compound_611	COC1=C(C)CC(C1=O)C	0.795	0.4	0.076	0.482	0.028	0.059	0.937	0.645	0.358	0.962	0.93
Compound_612	CCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)OC2(c1ccc(cc1OCC)N(CC)CC)c1c2ccccc2n(c1C)CC	0.745	0.807	0.893	0.62	0.981	0.878	1.0	0.611	0.441	0.992	0.992
Compound_613	CCCCCC1CCC(CC1)c1ccc(cc1)c1ccc(cc1)CC	0.955	0.429	0.21	0.711	0.531	0.888	0.996	0.8	0.64	0.997	0.812
Compound_614	CCCCCCCCCCCCC1CC(=O)N(C1=O)C1CC(C)(C)NC(C1)(C)C	0.326	0.5	0.028	0.356	0.014	0.297	0.052	0.07	0.394	0.877	0.483
Compound_615	CC1=CCC2C(C1)C(=O)N(C2=O)C1CC(C)(C)NC(C1)(C)C	0.25	0.727	0.075	0.41	0.028	0.222	0.023	0.616	0.419	0.863	0.706
Compound_616	CC1CCC2C(C1)C(=O)N(C2=O)C1CC(C)(C)NC(C1)(C)C	0.243	0.71	0.037	0.299	0.025	0.24	0.024	0.011	0.42	0.53	0.378
Compound_617	CCCCCCCCCCCCCCCCOc1ccc(cc1)c1c(O)c(C)cc(c1C(S(=O)(=O)c1ccc(c(c1)N=NC1C(=NN(C1=O)c1ccccc1)C)OC)C)O	0.596	0.684	0.829	0.588	0.709	0.683	0.457	0.934	0.407	0.914	0.256
Compound_618	CC(=O)COC(=O)CN1C(=CC=c2oc3c(n2CCCCS(=O)(=O)[O-])cccc3)C(=O)N(C1=S)c1ccccc1	0.629	0.579	0.097	0.523	0.24	0.745	0.14	0.29	0.406	0.595	0.523
Compound_619	CCC=CC(=O)SC	0.701	0.134	0.176	0.572	0.237	0.024	0.997	0.993	0.44	0.998	0.926
Compound_620	O=C(c1ccc(cc1)N=Nc1c(O)ccc(c1O)N=Nc1cc(N=Nc2cccc(c2)S(=O)(=O)[O-])ccc1O)Nc1ccc(c(c1)C(=O)[O-])O	0.708	0.349	0.997	0.734	0.784	0.685	0.74	0.754	0.371	0.142	0.167
Compound_621	OCCN1CCC(CC1)CCC(C1CCN(CC1)CCO)C1CCNCC1	0.069	0.164	0.02	0.211	0.074	0.333	0.005	0.456	0.106	0.044	0.068
Compound_622	CC(=O)OCC(C(C)C)C	0.814	0.019	0.07	0.584	0.106	0.014	0.98	0.174	0.782	0.673	0.767
Compound_623	Nc1nc(nc(n1)Cl)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-]	0.895	0.415	1.001	0.641	0.775	0.719	0.454	0.995	0.486	0.33	0.468
Compound_624	CC1CCC(=O)C(C1)C(C)(C)C	0.976	0.166	0.221	0.394	0.083	0.027	0.502	0.074	0.459	0.998	0.476
Compound_625	CCCCCCCCCCCCc1ccc(cc1)OCC(C[N+](C)(C)C)O	0.103	0.437	0.003	0.444	0.198	0.617	0.02	0.732	0.151	0.012	0.097
Compound_626	Fc1nc(NCc2cccc3c2ccc(c3S(=O)(=O)O)N=Nc2c(O)c3c(NC(=O)c4ccccc4)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c(c(n1)F)Cl	0.648	0.388	0.997	0.528	0.746	0.679	0.738	0.765	0.485	0.233	0.486
Compound_627	CC(c1ccccc1)CC(c1ccccc1)(CC(c1ccccc1)(CC(=C)c1ccccc1)C)C	0.885	0.538	0.176	0.521	0.959	0.959	0.992	0.472	0.602	0.999	0.91
Compound_628	CCOc1ccc(cc1)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-]	0.878	0.558	0.984	0.554	0.773	0.793	0.788	0.932	0.457	0.557	0.361
Compound_629	OC1=C(N=Nc2ccc(cc2)N=Nc2ccccc2)C(=C(C(=O)[NH2+]1)[n+]1ccccc1)C	0.572	0.684	0.704	0.609	0.562	0.851	0.016	0.867	0.645	0.03	0.305
Compound_630	COC(CCOC(=O)C(C)C)C	0.868	0.01	0.105	0.593	0.07	0.011	0.926	0.39	0.185	0.115	0.658
Compound_631	CCCCC(Cn1c(O)c(N=Nc2ccc(cc2N(=O)=O)OC)c(c(c1=O)C#N)C)CC	0.686	0.617	0.387	0.643	0.889	0.511	0.035	0.913	0.532	0.161	0.67
Compound_632	CCCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(OC2=O)(c1ccc(cc1OCC)N(CC)CC)c1c2ccccc2n(c1C)CC	0.742	0.807	0.893	0.62	0.988	0.881	1.0	0.611	0.441	0.992	0.992
Compound_633	CCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(OC2=O)(c1ccc(cc1OCC)N(CC)CC)c1c2ccccc2n(c1C)CC	0.742	0.807	0.893	0.62	0.988	0.881	1.0	0.611	0.441	0.992	0.992
Compound_634	O=C(Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-])C=CC(=O)Nc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.511	0.566	0.993	0.645	0.733	0.685	0.743	0.986	0.444	0.255	0.315
Compound_635	CCC[P+](CC)(CC)CC	0.665	0.619	0.304	0.583	0.841	0.404	0.981	0.909	0.886	0.998	0.894
Compound_636	CC(CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C)C	0.935	0.099	0.925	0.581	0.115	0.095	0.993	0.038	0.336	0.824	0.518
Compound_637	CCCCCC(C(CC(=O)O)C)OC(=O)C	0.564	0.032	0.002	0.18	0.107	0.045	0.947	0.144	0.276	0.89	0.714
Compound_638	CC1CCCN(C1)CN1CCCC(C1)C	0.269	0.305	0.091	0.084	0.018	0.049	0.001	0.209	0.511	0.061	0.076
Compound_639	SCCC(=O)OCC(C(C(C(COC(=O)CCS)O)O)O)O	0.511	0.19	0.044	0.655	0.42	0.337	0.05	0.676	0.452	0.563	0.363
Compound_640	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CO1	0.965	0.223	0.112	0.6	0.316	0.255	1.0	0.944	0.943	1.0	0.958
Compound_641	CCCCCCCCCCCCS[Sn](OC(=O)C=CC(=O)OCC(CCCC)CC)(CCCC)CCCC	0.784	0.061	0.108	0.718	0.994	0.991	0.999	0.916	0.65	1.0	0.712
Compound_642	CCCCCCCCCCCCCC(S(=O)(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N=NC1C(=O)N(N=C1C(=O)NC)c1ccccc1)C1=C(CCC)C(=O)C(=C(C1=O)C)C	0.6	0.629	0.982	0.458	0.714	0.652	0.902	0.84	0.407	0.99	0.236
Compound_643	CCCC1=C(C(=O)C(=C(C1=O)C)C)C(S(=O)(=O)c1ccc(cc1)N=Nc1cc(c(c2c1c(ccc2)NS(=O)(=O)N(C)C)O)S(=O)(=O)NC(C)(C)C)CCCCCCCCCCCCC	0.546	0.699	0.806	0.419	0.652	0.662	0.572	0.846	0.403	0.986	0.412
Compound_644	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Sc1ccccc1)Sc1ccccc1)Sc1ccc(cc1)C(C)(C)C)Sc1ccc(cc1)C(C)(C)C	0.526	0.619	0.908	0.668	0.83	0.647	0.781	0.914	0.622	0.921	0.978
Compound_645	CCN(c1cc(ccc1OC)S(=O)(=O)N)CC	0.136	0.452	0.04	0.199	0.173	0.491	0.023	0.015	0.288	0.073	0.217
Compound_646	Oc1ccc(cc1)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-]	0.907	0.457	0.994	0.632	0.809	0.776	0.771	0.969	0.545	0.571	0.332
Compound_647	C[Si](N1N=NC2C1C1CC2C2C1N(N=N2)[Si](C)(C)C)(C)C	0.241	0.501	0.078	0.472	0.473	0.651	0.093	0.315	0.597	0.435	0.329
Compound_648	Oc1c(N=Nc2cc(Cl)c(cc2S(=O)(=O)[O-])C)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.7	0.569	0.906	0.591	0.707	0.671	0.877	0.633	0.456	0.967	0.211
Compound_649	Fc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2c(C)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.678	0.433	0.999	0.615	0.747	0.667	0.929	0.992	0.485	0.562	0.38
Compound_650	CC(COC(=O)C(Br)C)C	0.771	0.017	0.221	0.697	0.617	0.116	0.993	0.993	0.547	0.938	0.873
Compound_651	CCCCCCCCCCCCCCC(CP(=O)(OCCCC)OCCCC)O	0.527	0.128	0.027	0.575	0.592	0.58	0.922	0.578	0.601	0.939	0.378
Compound_652	CCOC(=O)C1CCN(CC1)C(=O)C	0.291	0.299	0.432	0.651	0.016	0.058	0.028	0.246	0.349	0.566	0.121
Compound_653	CCCCCCCCCCCCCCCCCC(=O)NCCOC(=O)CC(S(=O)(=O)[O-])C(=O)OCCNC(=O)CCCCCCCCCCCCCCCCC	0.079	0.097	0.008	0.321	0.097	0.289	0.157	0.901	0.408	0.096	0.347
Compound_654	CCOC(=O)CCCCCCC1C(=O)NC(=O)N1CCC(C1CCCCC1)O	0.179	0.431	0.041	0.407	0.097	0.369	0.011	0.196	0.248	0.396	0.214
Compound_655	CCOc1cc([N+]#N)c(cc1N1CCCC1)OCC	0.358	0.506	0.157	0.558	0.332	0.355	0.033	0.618	0.41	0.242	0.485
Compound_656	CCCCOCCOC(=O)C(Cl)C	0.917	0.081	0.166	0.748	0.319	0.033	0.999	0.956	0.755	0.998	0.882
Compound_657	CSC(=S)OCC(C)C	0.863	0.112	0.213	0.531	0.039	0.126	0.996	0.078	0.461	0.996	0.856
Compound_658	CCOC(=O)Cc1cc(C)cc(=O)o1	0.723	0.401	0.438	0.599	0.335	0.334	0.995	0.724	0.464	0.935	0.898
Compound_659	CCCCCCCCCCCCCCCC=CC1=NCC[N+]1(CCO)CCC(=O)O	0.256	0.402	0.275	0.266	0.158	0.197	0.042	0.326	0.656	0.002	0.238
Compound_660	CCCCCCCCCCCCCOC(S(=O)(=O)[O-])(CC)O	0.791	0.057	0.133	0.435	0.086	0.474	0.625	0.728	0.435	0.508	0.303
Compound_661	COC(=O)Cc1ncsc1CCO	0.486	0.478	0.73	0.439	0.059	0.578	0.757	0.183	0.396	0.002	0.619
Compound_662	CC(CCCC(=O)CCC(C)C)C	0.98	0.026	0.754	0.478	0.045	0.012	0.963	0.098	0.129	0.998	0.821
Compound_663	OCC(COc1c(Br)c(Br)c(c(c1Br)Br)OCC(CO)O)O	0.608	0.189	0.048	0.479	0.426	0.652	0.079	0.032	0.255	0.985	0.662
Compound_664	Clc1ccc(cc1)C(=O)Nc1cc(c2nnc(o2)c2cc(NC(=O)c3ccc(cc3)Cl)c3c(c2N)C(=O)c2c(C3=O)cccc2)c(c2c1C(=O)c1c(C2=O)cccc1)N	0.591	0.679	0.919	0.657	0.753	0.647	0.973	0.256	0.456	0.57	0.902
Compound_665	BrC1CCC(Br)C(Br)CCCC(C(CC1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Br)Br	0.662	0.366	0.125	0.582	0.918	0.685	1.0	0.207	0.86	1.0	0.581
Compound_666	CC1(CC[NH2+]CC1)c1ccccc1	0.038	0.319	0.313	0.421	0.01	0.058	-0.0	0.139	0.425	0.004	0.039
Compound_667	COC1(CC[NH2+]CC1)c1ccccc1	0.017	0.377	0.268	0.414	0.003	0.029	0.0	0.157	0.218	0.006	0.206
Compound_668	CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)O	0.922	0.135	0.033	0.551	0.183	0.138	0.99	0.008	0.183	0.806	0.28
Compound_669	CC(=O)Nc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N(=O)=O)Cl	0.57	0.457	0.323	0.481	0.461	0.683	0.719	0.722	0.415	0.969	0.519
Compound_670	CN(c1cc(C)c(cc1C)N(C(=O)C)C)C(=O)C	0.471	0.308	0.696	0.638	0.032	0.264	0.347	0.041	0.947	0.412	0.255
Compound_671	CCc1cc(C)c(c(c1)CC)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1c(C)cc(cc1CC)CC	0.577	0.786	0.887	0.586	0.951	0.685	0.998	0.957	0.858	0.972	0.98
Compound_672	COc1ccccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1C)S(=O)(=O)[O-]	0.674	0.55	0.991	0.633	0.83	0.727	0.908	0.972	0.439	0.102	0.263
Compound_673	OCCCCCC#CCC	0.699	0.155	0.113	0.521	0.068	0.894	0.798	0.362	0.154	0.922	0.555
Compound_674	CCCCCCCC[Sn]1(CCCCCCCC)SCC(=O)OCCOC(=O)CS1	0.7	0.346	0.147	0.648	0.967	0.986	0.999	0.963	0.813	0.961	0.606
Compound_675	CCOc1cc(Cl)c(cc1NC(=O)CC(=O)C)OCC	0.512	0.486	0.834	0.604	0.561	0.564	0.96	0.124	0.416	0.943	0.203
Compound_676	Cc1ccc(cc1NC(=O)C)O	0.427	0.351	0.375	0.428	0.595	0.123	0.375	0.036	0.63	0.053	0.375
Compound_677	CN(CCCNC(=O)Nc1c(Cl)cccc1Cl)C	0.576	0.36	0.019	0.185	0.353	0.378	0.008	0.1	0.432	0.006	0.089
Compound_678	CC(NC(=O)Nc1c(Cl)cccc1Cl)C	0.747	0.352	0.501	0.515	0.374	0.375	0.058	0.187	0.259	0.568	0.374
Compound_679	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c2c1cccc2)OC)CC	0.148	0.81	0.994	0.667	0.859	0.728	0.998	0.709	0.503	0.805	0.93
Compound_680	COC(=O)c1ccc(c(c1O)C)C	0.492	0.184	0.192	0.54	0.233	0.378	0.057	0.014	0.802	0.149	0.222
Compound_681	CCCCCCCCCOC(=O)Cc1ccccc1	0.586	0.075	0.278	0.694	0.087	0.063	0.997	0.849	0.583	0.995	0.729
Compound_682	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c2c3ccc3c2c(cc1)c1c(c3=O)cccc1	0.641	0.704	0.981	0.564	0.946	0.878	0.99	0.606	0.475	0.19	0.998
Compound_683	CCCCCCCCOC(=O)CC(CC(C(=O)OCCCCCCCC)(C)C)C	0.835	0.002	0.127	0.576	0.175	0.109	0.992	0.9	0.352	0.993	0.882
Compound_684	CCCCCC1=C(C)CC(C1=O)C(=O)OCC	0.931	0.497	0.652	0.702	0.352	0.12	0.976	0.8	0.31	0.998	0.955
Compound_685	C(C#N)C=C1CC2CC1C=C2	0.896	0.459	0.145	0.552	0.697	0.099	0.965	0.968	0.493	0.965	0.942
Compound_686	COc1ccc(cc1CCC(=O)O)N	0.167	0.427	0.313	0.24	0.436	0.376	0.914	0.012	0.423	0.001	0.061
Compound_687	C1=CCC(CC1)c1ccncc1	0.577	0.341	0.354	0.634	0.03	0.463	0.016	0.53	0.886	0.841	0.289
Compound_688	c1cc(nc(c1)c1ccncc1)c1ccncc1	0.86	0.708	0.968	0.71	0.479	0.645	0.315	0.699	0.928	0.66	0.946
Compound_689	CCOC(=O)n1cccc1C(=S)N	0.379	0.402	0.276	0.465	0.043	0.534	0.03	0.142	0.664	0.114	0.703
Compound_690	CCC(CC(C)C)COC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.505	0.237	0.899	0.762	0.5	0.173	0.924	0.977	0.477	0.992	0.328
Compound_691	CCCCCCCCNC(=N)N	0.142	0.09	0.155	0.389	0.026	0.851	0.001	0.764	0.869	0.62	0.076
Compound_692	Clc1cccc(c1)Nc1ccc2c(c1N=Nc1cc(ccc1O)S(=O)(=O)N)cccc2	0.8	0.366	0.011	0.283	0.736	0.66	0.485	0.13	0.446	0.329	0.5
Compound_693	Oc1ccc(cc1N=Nc1c(ccc2c1cccc2)Nc1ccccc1)S(=O)(=O)N	0.793	0.348	0.008	0.296	0.704	0.656	0.784	0.042	0.49	0.039	0.367
Compound_694	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1ccc(c(c1)N(=O)=O)C	0.554	0.466	0.943	0.553	0.653	0.635	0.984	0.997	0.432	0.235	0.469
Compound_695	Nc1cc(Oc2ccccc2)nc(=N)n1O	0.344	0.479	0.557	0.56	0.306	0.84	0.001	0.724	0.603	0.024	0.688
Compound_696	C=CCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O	0.705	0.704	0.95	0.672	0.698	0.556	0.496	0.425	0.511	0.858	0.718
Compound_697	CC(=O)OC1CCC2C1C1CCC2C1	0.943	0.457	0.019	0.484	0.649	0.733	0.669	0.422	0.562	0.996	0.321
Compound_698	NNC1CCN(CC1)Cc1ccccc1	0.106	0.341	0.168	0.109	0.028	0.911	0.0	0.054	0.635	0.022	0.239
Compound_699	CC1N(CCCS(=O)(=O)[O-])c2c([NH+]1C)ccc(c2)C(F)(F)F	0.289	0.485	0.15	0.462	0.338	0.237	0.607	0.924	0.336	0.107	0.468
Compound_700	CCCCCCCCCC[N+](CCC[Si](OC)(OC)OC)(CCCCCCCCCC)C	0.873	0.474	0.028	0.659	0.052	0.244	0.979	0.836	0.889	0.026	0.362
Compound_701	C(CCC(OCC1CO1)COCC1CO1)COCC1CO1	0.919	0.234	0.065	0.658	0.908	0.136	0.967	0.888	0.806	0.993	0.946
Compound_702	N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)Nc2ccccc2S(=O)(=O)O)C=C1	0.673	0.47	0.909	0.453	0.953	0.65	0.974	0.887	0.479	0.055	0.139
Compound_703	COc1cc2c(cc1C(=O)C)C(C)(C)CCC2(C)C	0.88	0.566	0.574	0.609	0.387	0.982	0.232	0.289	0.617	0.801	0.619
Compound_704	O=C1C(N=Nc2cc(ccc2S(=O)(=O)[O-])NC(=O)c2ccc3c(c2)nc(c(n3)Cl)Cl)C(=NN1c1ccc(cc1C)S(=O)(=O)[O-])C(=O)[O-]	0.579	0.551	0.986	0.732	0.725	0.646	0.975	0.986	0.406	0.134	0.342
Compound_705	Clc1nc(Nc2cc(Nc3cc(c(c4c3C(=O)c3ccccc3C4=O)N)S(=O)(=O)[O-])c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)Cl)Cl	0.542	0.401	0.981	0.58	0.703	0.656	0.94	0.982	0.408	0.092	0.5
Compound_706	CNS(=O)(=O)c1ccc(c(c1)C(=O)[O-])N=NC1C(=NN(C1=O)c1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])NC(=O)C=CC(=O)Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)[O-])O)C	0.688	0.509	0.961	0.459	0.721	0.669	0.869	0.889	0.407	0.353	0.329
Compound_707	O=C(Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)[O-])O)C=CC(=O)Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)[O-])O	0.871	0.715	0.998	0.503	0.939	0.879	0.571	0.949	0.402	0.99	0.598
Compound_708	Clc1nc(Nc2ccc(cc2)c2ccc(c(c2)S(=O)(=O)[O-])N=NC2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)[O-])C)c(c(n1)Cl)Cl	0.584	0.458	0.998	0.578	0.724	0.67	0.983	0.959	0.404	0.104	0.326
Compound_709	CCCCCCCCCCCC[S+](C(CC#N)C)CC	0.913	0.274	0.05	0.492	0.741	0.373	0.999	0.767	0.42	0.992	0.932
Compound_710	CCCCCCCCCCCC[Sn](OC(=O)CCCCCCCCCCC)(OC(=O)CCCCCCCCCCC)CCCCCCCCCCCC	0.768	0.039	0.202	0.538	0.896	0.878	0.996	0.954	0.107	0.956	0.74
Compound_711	OCCN(CCCC(N)C)CC	0.01	0.092	0.028	0.084	0.011	0.021	-0.0	0.097	0.197	0.357	0.145
Compound_712	Fc1nc(Nc2ccc(cc2)C(=O)Nc2cc(cc3c2c(O)c(c(c3)S(=O)(=O)[O-])N=Nc2ccccc2S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.783	0.413	0.997	0.597	0.748	0.699	0.887	0.983	0.448	0.532	0.392
Compound_713	Fc1nc(Nc2ccc(c(c2)Nc2ccc(c(c2)N=Nc2c(N)ccc3c2cccc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.644	0.415	1.0	0.599	0.808	0.665	0.898	0.995	0.478	0.34	0.322
Compound_714	COc1cc(N=Nc2cc(cc3c2c(cc(c3)S(=O)(=O)[O-])OS(=O)(=O)c2ccccc2)S(=O)(=O)[O-])c(cc1NC(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)[O-])C	0.688	0.55	0.985	0.641	0.758	0.753	0.904	0.972	0.428	0.102	0.263
Compound_715	Cc1cc(ccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)c1oc2c(n1)ccc(c2)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1	0.648	0.692	1.0	0.845	0.814	0.654	0.996	0.997	0.548	0.868	0.827
Compound_716	CCCCC(COC(=O)CSCSCC(=O)OCC(CCCC)CC)CC	0.733	-0.0	0.125	0.643	0.545	0.472	0.996	0.757	0.673	0.995	0.924
Compound_717	CCN1CCN(C(=O)C1=O)C(=O)NC(c1ccc(cc1)O)C(=O)O	0.078	0.416	0.021	0.268	0.118	0.093	0.0	0.028	0.139	0.552	0.121
Compound_718	COc1cc(N(=O)=O)c(cc1C(=O)O)S(=O)(=O)CC	0.238	0.43	0.15	0.328	0.532	0.472	0.527	0.122	0.386	0.033	0.589
Compound_719	CCN1CCCC1CNC(=O)c1cc(c(cc1OC)N(=O)=O)S(=O)(=O)CC	0.18	0.446	0.036	0.189	0.474	0.446	0.055	0.019	0.394	0.099	0.355
Compound_720	CC(CCOC(=O)C=Cc1ccco1)C	0.727	0.178	0.917	0.649	0.05	0.165	0.906	0.979	0.323	0.891	0.696
Compound_721	[O-]S(=O)(=O)CNc1ccc(cc1)N=Nc1ccc(cc1)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.857	0.454	1.0	0.534	0.71	0.69	0.895	0.996	0.456	0.265	0.336
Compound_722	CCCCOCCOCCOP(=O)([O-])[O-]	0.794	0.055	0.323	0.628	0.127	0.094	0.994	0.567	0.695	0.988	0.747
Compound_723	CCCCCCCCCCCCCCCCCCCCOP(=O)([O-])[O-]	0.99	0.07	0.382	0.627	0.137	0.108	0.999	0.893	0.813	0.993	0.813
Compound_724	OCCOCC(C(C(C)C)OCCO)(C)C	0.776	0.093	0.06	0.463	0.128	0.198	0.447	0.446	0.101	0.574	0.468
Compound_725	CCCCCCCCCC(c1ccccc1)C(=O)OCc1ccccc1	0.603	0.594	0.324	0.558	0.322	0.551	0.995	0.964	0.214	0.997	0.84
Compound_726	O=C(NC1CC(C)(Cn2c(=O)n(CC3(C)CC(NC(=O)ON=C(C)C)CC(C3)(C)C)c(=O)n(c2=O)CC2(C)CC(NC(=O)ON=C(C)C)CC(C2)(C)C)CC(C1)(C)C)ON=C(C)C	0.189	0.549	0.16	0.463	0.53	0.904	0.379	0.242	0.46	0.903	0.591
Compound_727	CC1N=C(N(C1)C(=O)NCC1(C)CC(NC(=O)N2CC(N=C2c2ccccc2)C)CC(C1)(C)C)c1ccccc1	0.206	0.56	0.807	0.37	0.083	0.806	0.618	0.275	0.406	0.2	0.361
Compound_728	OC(C(C)C)CCC1CCCCC1	0.928	0.114	0.056	0.519	0.083	0.042	0.913	0.356	0.405	0.772	0.154
Compound_729	O=C=NC1CC(C)(CNC(=O)[O-])CC(C1)(C)C	0.226	0.35	0.283	0.319	0.055	0.28	0.001	0.643	0.504	0.01	0.334
Compound_730	CCCCCCCCCCCCCCCCCCn1c(nc2c1ccc(c2)S(=O)(=O)O)c1ccc(cc1)NC(=O)COc1ccc(cc1)C1=NC(=O)OC1Sc1nnnn1c1ccccc1	0.695	0.639	0.203	0.572	0.682	0.656	0.996	0.952	0.368	0.328	0.555
Compound_731	CCCCCCCCCCCC(c1ccccc1)c1ccccc1	0.911	0.45	0.545	0.531	0.323	0.656	0.992	0.971	0.945	1.0	0.834
Compound_732	CCCCCCCCCCCCCCCCCC=CC(=O)OCCCCCCCCCCCCCCCC	0.997	0.009	0.235	0.74	0.869	0.685	1.0	0.992	0.97	1.0	0.942
Compound_733	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1c(C)c(Br)c(c(c1C)Br)C	0.49	0.483	0.945	0.511	0.681	0.652	0.991	0.983	0.435	0.97	0.413
Compound_734	OC(COS(=O)(=O)[O-])COc1cc(Nc2c(C)cc(c(c2C)S(=O)(=O)[O-])C)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.531	0.554	0.8	0.412	0.737	0.653	0.947	0.821	0.381	0.559	0.514
Compound_735	Oc1ccc(cc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])Nc1nc(nc(n1)Nc1ccccc1)Nc1ccc2c(c1)cc(c(c2O)N=Nc1cc(ccc1O)S(=O)(=O)C)S(=O)(=O)[O-])S(=O)(=O)C	0.788	0.463	0.973	0.585	0.731	0.705	0.891	0.985	0.415	0.257	0.352
Compound_736	Nc1ccccc1Cc1ccc(c(c1)C)N	0.514	0.644	0.991	0.501	0.414	0.902	0.986	0.979	0.908	0.727	0.811
Compound_737	C=CC1=C(C)C(=O)N=C1C=C1NC(C(=C1C)CCC(=O)NCCS(=O)(=O)[O-])Cc1[nH]c(c(c1CCC(=O)NCCS(=O)(=O)[O-])C)C=C1NC(=O)C(=C1C)C=C	0.684	0.492	0.025	0.42	0.646	0.654	0.678	0.486	0.396	0.282	0.46
Compound_738	CCOC(=O)C(c1ccc(cc1)C)(C(=O)OCC)CC	0.415	0.125	0.383	0.671	0.195	0.281	0.679	0.243	0.392	0.805	0.789
Compound_739	C=CC=CC(=O)C=CC=C(CCCC(C)C)C	0.953	0.053	0.979	0.674	0.346	0.139	0.927	0.94	0.425	0.998	0.943
Compound_740	COc1cc(N=Nc2ccc(cc2S(=O)(=O)[O-])N(=O)=O)c(cc1N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])C	0.759	0.59	0.908	0.462	0.707	0.717	0.944	0.939	0.471	0.884	0.386
Compound_741	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.592	0.52	0.998	0.536	0.721	0.705	0.619	0.991	0.415	0.137	0.18
Compound_742	Fc1nc(Nc2cc(N=NC3C(=NN(C3=O)c3ccc(c(c3)Cl)S(=O)(=O)[O-])C)c(cc2S(=O)(=O)[O-])C)c(c(n1)F)Cl	0.611	0.518	0.998	0.587	0.702	0.65	0.926	0.951	0.408	0.104	0.346
Compound_743	Fc1nc(Nc2cc(N=NC3C(=NN(C3=O)c3ccc(c(c3)Cl)S(=O)(=O)[O-])C)c(cc2C)S(=O)(=O)[O-])c(c(n1)F)Cl	0.611	0.518	0.998	0.604	0.702	0.65	0.926	0.952	0.408	0.104	0.346
Compound_744	CC(=O)Nc1ccc(c(c1)N=Nc1c(ccc2c1c(O)cc(c2)S(=O)(=O)[O-])Nc1c(C)cccc1C)S(=O)(=O)[O-]	0.505	0.577	0.479	0.474	0.833	0.684	0.728	0.657	0.456	0.859	0.199
Compound_745	N#CCCC1(C(=O)N)c2ccccc2c2c1cccc2	0.189	0.671	0.108	0.499	0.444	0.542	0.563	0.601	0.401	0.007	0.761
Compound_746	COC(c1ccc(cc1)C)C=CC#N	0.802	0.262	0.685	0.645	0.176	0.1	0.901	0.816	0.785	0.816	0.727
Compound_747	CC(Cc1ccccc1N)C	0.482	0.218	0.764	0.38	0.121	0.15	0.973	0.824	0.749	0.586	0.222
Compound_748	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1ccc(cc1S(=O)(=O)[O-])C	0.436	0.453	0.913	0.523	0.819	0.641	0.979	0.987	0.433	0.218	0.279
Compound_749	OCC(CCCCCCC(CO)O)O	0.907	0.158	0.051	0.48	0.171	0.229	0.391	0.026	0.077	0.561	0.123
Compound_750	Brc1c(Br)cc2c(c1Br)c1c(C2)c(Br)c(c(c1Br)Br)Br	0.909	0.533	0.98	0.739	0.611	0.338	0.924	0.993	0.571	1.0	0.945
Compound_751	C=C1N(C)c2c(C1C)cccc2	0.286	0.508	0.288	0.498	0.126	0.062	0.796	0.353	0.602	0.835	0.444
Compound_752	Cc1cc(ccc1Nc1ccccc1S(=O)(=O)O)N(=O)=O	0.505	0.29	0.875	0.471	0.641	0.616	0.933	0.903	0.442	0.336	0.331
Compound_753	OS(=O)(=O)c1ccc2c3c1cccc3OS2(=O)=O	0.819	0.591	0.927	0.412	0.494	0.647	0.237	0.775	0.446	0.845	0.368
Compound_754	CCCCCCCCCCCCC1CC(=O)N(C1=O)CCC[N+](Cc1ccccc1)(C)C	0.48	0.634	0.027	0.577	0.021	0.463	0.892	0.13	0.619	0.082	0.189
Compound_755	CCCCCCCCCCCCCCCC=CCC(C(=O)OC1CCC(CC1)C(C)(C)C)CC(=O)[O-]	0.932	0.332	0.04	0.379	0.807	0.319	0.905	0.959	0.728	1.0	0.92
Compound_756	Oc1ccc(c(c1)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.775	0.429	0.993	0.677	0.748	0.733	0.94	0.997	0.47	0.185	0.187
Compound_757	CC1CC(C(CC1C(C)(C)C)C)C(C)(C)C	0.993	0.104	0.134	0.543	0.293	0.202	0.861	0.641	0.857	0.996	0.23
Compound_758	COC1CC2CC1C1C2C=CC1(C)C	0.975	0.458	0.043	0.506	0.823	0.172	0.105	0.449	0.494	0.954	0.816
Compound_759	Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2	0.89	0.889	0.93	0.713	0.951	0.827	0.947	0.988	0.679	0.99	0.908
Compound_760	CCNc1ccc(cc1N(=O)=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.374	0.549	0.45	0.199	0.876	0.263	0.107	0.951	0.494	0.025	0.68
Compound_761	FC(c1n[nH]c(=S)[nH]1)(F)F	0.241	0.4	0.409	0.472	0.251	0.092	0.019	0.814	0.733	0.489	0.798
Compound_762	OCCCCCCCC1C(CCC(=O)COc2ccccc2)CCC1=O	0.597	0.244	0.147	0.581	0.204	0.609	0.79	0.154	0.145	0.795	0.326
Compound_763	CCN(c1ccc(cc1)N=Nc1nncn1C)CC	0.53	0.676	0.908	0.555	0.09	0.792	0.136	0.453	0.878	0.78	0.292
Compound_764	C=CCOC(C(Cl)(F)F)(F)F	0.986	0.087	0.973	0.719	0.64	0.115	0.993	0.988	0.423	0.998	0.98
Compound_765	NC(=O)C1(CCNCC1)NC1CCCCC1	0.044	0.346	0.003	0.137	0.011	0.024	-0.0	0.005	0.21	0.003	0.122
Compound_766	ClC1=C(Cl)C2(C(C1(Cl)C1C2C2C(c3c1cc(cc3)S(=O)(=O)[O-])C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl)(Cl)Cl)Cl	0.703	0.839	0.629	0.577	0.791	0.651	0.676	0.938	0.22	0.995	0.163
Compound_767	CCOC(=O)CC1(O)C2(C)CCCC1(C)CC2	0.851	0.721	0.276	0.631	0.532	0.286	0.417	0.765	0.133	0.878	0.411
Compound_768	FC(Oc1ccc(cc1)C(=O)C)F	0.826	0.173	0.823	0.776	0.537	0.918	0.906	0.814	0.424	0.948	0.383
Compound_769	C[Si]1(C)OCCOCCOCCOCCOCCO1	0.803	0.168	0.217	0.51	0.111	0.13	0.927	0.13	0.794	0.901	0.865
Compound_770	CCC(SC(CC)O)O	0.284	0.122	0.089	0.538	0.188	0.052	0.981	0.678	0.37	0.401	0.447
Compound_771	CCC(=O)C1CC(C)CC(C1)(C)C	0.98	0.123	0.194	0.404	0.082	0.043	0.874	0.088	0.154	1.0	0.704
Compound_772	[O-]C(=O)C(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)[O-]	0.904	0.486	1.0	0.598	0.725	0.708	0.706	0.991	0.393	0.325	0.217
Compound_773	N#CC1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.14	0.575	0.125	0.188	0.469	0.552	0.006	0.119	0.575	0.029	0.721
Compound_774	COc1cc(COc2ccc(cc2)C(C)(C)C)c(cc1OC)N(=O)=O	0.868	0.745	0.793	0.688	0.951	0.772	0.984	0.867	0.643	0.541	0.952
Compound_775	COc1nc(Cl)nc(n1)N(c1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])C	0.745	0.549	0.993	0.575	0.795	0.696	0.921	0.968	0.492	0.491	0.468
Compound_776	O=Cc1ccccc1SC	0.793	0.315	0.494	0.611	0.208	0.517	0.999	0.012	0.578	0.932	0.657
Compound_777	O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1ccc2c(c1)c1cccc3c1c2ccc3Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1	0.751	0.737	0.989	0.776	0.947	0.814	0.977	0.994	0.742	0.922	0.982
Compound_778	CCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCC	0.102	0.083	0.004	0.213	0.025	0.171	0.131	0.011	0.329	0.094	0.247
Compound_779	CCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCC	0.102	0.083	0.004	0.213	0.017	0.178	0.131	0.01	0.329	0.094	0.247
Compound_780	CCC=CCC=CCC=CCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCC=CCC=CCC=CCC	0.349	0.073	0.002	0.292	0.098	0.277	0.142	0.045	0.304	0.255	0.284
Compound_781	CCC=CCC=CCC=CCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCC=CCC=CCC=CCC	0.349	0.073	0.002	0.292	0.098	0.277	0.142	0.045	0.304	0.255	0.284
Compound_782	CCCCCCCCCCCCCC(=O)NCC(=N)NC(=O)CCCCCCCCCCCCC	0.074	0.115	0.005	0.192	0.014	0.689	0.058	0.04	0.436	0.182	0.179
Compound_783	CCC=CCC=CCC=CCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCC=CCC=CCC=CCC	0.349	0.073	0.002	0.292	0.08	0.223	0.142	0.048	0.304	0.255	0.284
Compound_784	CCCCC(C(=O)OC)O	0.398	0.027	0.037	0.57	0.019	0.029	0.769	0.934	0.076	0.083	0.12
Compound_785	CCOc1ccc2c(c1)ccc(=CC=c1sc(=C3N(CC(=O)O)C(=S)N(C3=O)c3ccccc3)n(c1=O)CC)n2CC	0.744	0.621	0.025	0.532	0.805	0.91	0.618	0.45	0.354	0.909	0.607
Compound_786	Nc1ccc(c(c1)S(=O)(=O)[O-])N(=O)=O	0.885	0.231	0.616	0.41	0.344	0.568	0.502	0.996	0.427	0.254	0.321
Compound_787	CCCCCCCCc1c(N)[nH]c(=S)[nH]c1=O	0.284	0.344	0.07	0.382	0.072	0.218	0.674	0.106	0.997	0.081	0.488
Compound_788	CCC(C(=O)OCc1ccc2c(c1)OCO2)C	0.567	0.339	0.992	0.588	0.357	0.22	0.968	0.854	0.22	0.998	0.857
Compound_789	CCCCCCSc1ncn(n1)C(C(=O)C(C)(C)C)C(=O)Nc1cc(ccc1Cl)NC(=O)CCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.622	0.749	0.941	0.676	0.529	0.729	0.817	0.744	0.411	0.992	0.554
Compound_790	Nc1ccc(c(c1)C)c1cc(c(cc1C)N)S(=O)(=O)O	0.436	0.335	0.972	0.437	0.842	0.583	0.807	0.439	0.389	0.054	0.113
Compound_791	N#CC1(CCC(CC1)N1CCC2(CC1)N(CN(C2=O)CC(=O)N)c1ccc(cc1)F)c1ccc(cc1)F	0.236	0.641	0.024	0.244	0.94	0.765	0.12	0.54	0.464	0.062	0.295
Compound_792	ClC(=O)c1c(F)cccc1Cl	0.985	0.093	0.778	0.718	0.251	0.237	0.998	0.996	0.826	0.999	0.743
Compound_793	CCOC(c1ccc(cc1)C)CCC#N	0.523	0.173	0.669	0.577	0.304	0.197	0.889	0.709	0.414	0.79	0.921
Compound_794	CCCCCCCCCCCCC(c1ccncc1)CCc1ccccc1	0.385	0.481	0.145	0.514	0.068	0.785	0.031	0.156	0.916	0.939	0.531
Compound_795	C[n+]1cnn(c1N=Nc1c([nH]c2c1cccc2)c1ccccc1)C	0.556	0.707	0.977	0.643	0.753	0.766	0.715	0.572	0.381	0.746	0.78
Compound_796	CSc1ccc(c(c1Cl)Cl)O	0.816	0.271	0.711	0.761	0.73	0.667	0.726	0.223	0.482	0.97	0.807
Compound_797	CCc1cc(Sc2cc(CC)cc(c2O)Cl)c(c(c1)Cl)O	0.603	0.441	0.523	0.716	0.844	0.771	0.805	0.496	0.657	0.993	0.96
Compound_798	ClCC(=O)CC(=O)OC(c1ccccc1)C	0.417	0.162	0.304	0.717	0.691	0.432	0.943	0.996	0.555	0.17	0.71
Compound_799	CCOC(=O)CCc1ccc(nc1)C	0.463	0.252	0.767	0.647	0.024	0.162	0.021	0.803	0.154	0.628	0.677
Compound_800	CC(OC(=O)C(C)C)C=CC1C(=CCCC1(C)C)C	0.924	0.222	0.48	0.534	0.754	0.247	0.608	0.99	0.305	0.996	0.559
Compound_801	O=C(N(CCC(c1ccccc1)Oc1ccccc1C)C)Oc1ccccc1	0.175	0.636	0.278	0.588	0.513	0.843	0.201	0.631	0.281	0.001	0.054
Compound_802	NC1CCC(CC1)c1ccc(c2c1C(=O)c1c(ccc(c1C2=O)C1CCC(CC1)N)C1CCC(CC1)N)C1CCC(CC1)N	0.427	0.499	0.25	0.578	0.721	0.958	0.971	0.293	0.793	0.349	0.786
Compound_803	CC(CC(C)(C)C)CC1OCCO1	0.851	0.21	0.078	0.388	0.11	0.26	0.993	0.461	0.351	0.988	0.706
Compound_804	CCOC(=C1SC(=S)N(C1=O)CC(=O)O)C=c1sc(=CC=C2SCCN2CC)c(=O)n1CC	0.627	0.539	0.004	0.301	0.657	0.792	0.782	0.261	0.692	0.955	0.646
Compound_805	[O-]C(=O)CCN(c1nc(F)nc(c1Cl)F)c1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-]	0.584	0.345	0.993	0.62	0.728	0.655	0.892	0.994	0.329	0.018	0.668
Compound_806	COC(c1ccccc1NC(=O)c1ccccc1)N	0.562	0.75	0.875	0.646	0.124	0.878	0.016	0.086	0.608	0.332	0.738
Compound_807	CCCCCCCCCCCCC(=O)CN	0.322	0.097	0.059	0.404	0.017	0.022	0.006	0.01	0.447	0.915	0.164
Compound_808	BrCC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.085	0.385	0.074	0.415	0.575	0.413	0.001	0.818	0.479	0.001	0.26
Compound_809	CCCCCCCCCCCCOC(=O)Nc1ccc(c(c1)N=C=O)C	0.689	0.534	0.952	0.692	0.376	0.779	0.23	0.858	0.637	0.222	0.3
Compound_810	CCCCNS(=O)(=O)c1ccccc1C	0.171	0.421	0.085	0.202	0.038	0.35	0.006	0.045	0.352	0.032	0.092
Compound_811	CCCC[N+](CCO)(CCO)CCO	0.051	0.275	0.088	0.544	0.035	0.056	0.004	0.144	0.849	0.01	0.182
Compound_812	CC(COC(=O)CC(CC(C)(C)C)C)C	0.752	0.005	0.083	0.508	0.104	0.031	0.933	0.802	0.428	0.87	0.758
Compound_813	CCCCCCCCCCCCOCC(COCCCO)O	0.935	0.286	0.031	0.614	0.169	0.555	0.777	0.392	0.392	0.903	0.233
Compound_814	CC1=CC(CC(C1)(C)C)C(=O)C(C)C	0.983	0.213	0.29	0.57	0.175	0.044	0.595	0.763	0.317	1.0	0.854
Compound_815	CCCCC1C(CC(=O)OC)CC(C1=O)C	0.881	0.369	0.134	0.53	0.006	0.021	0.659	0.869	0.378	0.969	0.839
Compound_816	CCCCCC1CCC(C1)OC(=O)CC	0.931	0.323	0.06	0.599	0.211	0.048	0.985	0.591	0.215	0.998	0.778
Compound_817	CCCCC(C1CCCC1O)O	0.935	0.462	0.056	0.549	0.15	0.081	0.836	0.337	0.294	0.893	0.248
Compound_818	CC1=CC(CC(C1)(C)C)C(=O)C	0.976	0.171	0.357	0.574	0.175	0.044	0.595	0.796	0.543	0.999	0.866
Compound_819	CCC(=O)C1C=C(C)CC(C1)(C)C	0.983	0.241	0.306	0.571	0.175	0.044	0.595	0.771	0.222	1.0	0.933
Compound_820	C#CCN1CCC23C4(C1Cc1c3c(OC2C(=O)CC4)c(cc1)OC)O	0.694	0.633	0.175	0.299	0.135	0.513	0.023	0.16	0.138	0.101	0.326
Compound_821	OCN1CC(C)(C)C(NC1=O)O	0.042	0.398	0.014	0.348	0.019	0.037	0.0	0.065	0.36	0.001	0.123
Compound_822	O=C(N(C)C)Nc1ccc(c(c1)C)C(C)C	0.763	0.256	0.725	0.592	0.196	0.564	0.207	0.048	0.746	0.105	0.067
Compound_823	CC(OC(=O)C(O)C)CCOC(=O)C(O)C	0.599	0.026	0.031	0.654	0.068	0.086	0.163	0.274	0.223	0.01	0.642
Compound_824	COc1ccc(cc1OC)c1nc([nH]c1c1ccccc1Cl)c1ccccc1Cl	0.557	0.656	0.923	0.591	0.83	0.731	0.817	0.417	0.618	0.629	0.78
Compound_825	CC(CCOC(=O)C=C(C)C)CCCC(C)C	0.974	0.021	0.878	0.74	0.544	0.06	0.99	0.988	0.529	0.999	0.94
Compound_826	CP(=O)(CP(=O)(O)O)C	0.34	0.124	0.036	0.269	0.67	0.266	0.376	0.016	0.796	0.086	0.431
Compound_827	OCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)S(=O)(=O)C)CC	0.72	0.468	0.66	0.555	0.685	0.65	0.222	0.418	0.351	0.046	0.277
Compound_828	CCC(COCOCC(CO)(CO)CC)(CO)CO	0.513	0.058	0.12	0.522	0.074	0.093	0.361	0.243	0.375	0.539	0.583
Compound_829	CCC(COCC(CO)(CO)CC)(COCC(CO)(CO)CC)CO	0.792	0.053	0.093	0.38	0.132	0.403	0.797	0.059	0.375	0.592	0.733
Compound_830	CCC(COCOCC(CO)(CO)CC)CO	0.474	0.058	0.027	0.541	0.08	0.085	0.361	0.104	0.374	0.539	0.583
Compound_831	CCC(COCC(CO)(CO)CC)(COCOCC(CO)(CO)CC)CO	0.582	0.055	0.093	0.388	0.151	0.446	0.751	0.059	0.375	0.573	0.655
Compound_832	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])Nc1cc(C)c(cc1C)N=Nc1cc(c(cc1S(=O)(=O)[O-])N=Nc1c(O)c2c(Nc3ccccc3)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.782	0.463	0.995	0.551	0.75	0.652	0.822	0.993	0.456	0.506	0.379
Compound_833	CC(Oc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Cl)C	0.677	0.399	0.947	0.494	0.375	0.486	0.043	0.946	0.477	0.095	0.62
Compound_834	CCCCCCCCCCCCCP(c1cc(c(cc1C)C(CC(c1cc(C)c(cc1C(C)(C)C)P(CCCCCCCCCCCCC)CCCCCCCCCCCCC)c1cc(C)c(cc1C(C)(C)C)P(CCCCCCCCCCCCC)CCCCCCCCCCCCC)C)C(C)(C)C)CCCCCCCCCCCCC	0.732	0.474	0.191	0.504	0.937	0.6	0.959	0.926	1.019	0.999	0.822
Compound_835	CCCCCCCCCCCC(=O)NCCC[N+](CC)(C)C	0.254	0.31	0.005	0.34	0.005	0.174	0.521	0.017	0.418	0.064	0.18
Compound_836	C[Si](O[Si](C)(C)C)(O[Si](O[Si](C)(C)C)(CCCOCC1OC1)C)CCCOCC1OC1	0.677	0.193	0.012	0.601	0.902	0.605	0.997	0.646	0.905	0.857	0.634
Compound_837	CCOC(=O)C(=CCC1CC=C(C1(C)C)C)C#N	0.993	0.386	0.196	0.665	0.918	0.251	0.457	0.996	0.58	0.531	0.949
Compound_838	NC(=N)[NH2+]c1ccc(cc1)C	0.493	0.287	0.384	0.438	0.186	0.951	0.684	0.619	0.781	0.365	0.275
Compound_839	CCOc1ncc(c(n1)Cl)C(=O)OCC	0.388	0.34	0.991	0.538	0.112	0.237	0.09	0.075	0.553	0.125	0.342
Compound_840	N#Cc1ccc(c(c1)Br)F	1.004	0.138	0.923	0.676	0.627	0.394	0.997	0.98	0.902	0.996	0.848
Compound_841	OCCS(=O)(=O)c1ccc(c(c1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N)OC	0.519	0.529	0.591	0.48	0.582	0.591	0.92	0.342	0.383	0.045	0.261
Compound_842	COc1ccc(cc1Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)C)S(=O)(=O)CCOC(=O)C	0.51	0.669	0.456	0.528	0.599	0.6	0.832	0.095	0.417	0.94	0.216
Compound_843	N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.857	0.538	0.222	0.322	0.649	0.626	0.012	0.144	0.544	0.002	0.461
Compound_844	N#CCCC(c1ccccc1)(C1CCN(CC1)Cc1ccccc1)C#N	0.115	0.528	0.168	0.209	0.472	0.553	0.012	0.116	0.474	0.102	0.693
Compound_845	CC(CN(S(=O)(=O)c1ccc(cc1)C)CC(Cl)C)Cl	0.133	0.45	0.14	0.649	0.567	0.244	0.314	0.778	0.419	0.833	0.331
Compound_846	OC(=O)c1cc(N=Nc2ccc(cc2)Sc2ccccc2N=Nc2ccc(c(c2)C(=O)O)O)ccc1O	0.439	0.634	0.793	0.583	0.968	0.627	0.666	0.584	0.752	0.89	0.676
Compound_847	O=C(c1cccc(c1C(=O)n1cnc2c1cccc2)C(=O)O)c1cccc(c1C(=O)n1cnc2c1cccc2)C(=O)O	0.458	0.599	0.715	0.482	0.405	0.697	0.889	0.695	0.653	0.32	0.67
Compound_848	N#[N+]c1ccc(cc1Cl)N(=O)=O	0.996	0.238	0.929	0.699	0.351	0.347	1.0	0.995	0.762	0.996	0.938
Compound_849	CCn1[nH]nnc1=O	0.158	0.261	0.421	0.456	0.011	0.206	0.001	0.027	0.617	0.047	0.414
Compound_850	CCCCCCCCC=CCCCCCCCC(=O)N(CC(=O)[O-])CCNCCO	0.4	0.108	0.005	0.273	0.117	0.123	0.005	0.076	0.109	0.401	0.407
Compound_851	CCCCCC=CCC=CCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCC=CCC=CCCCCC	0.245	0.453	0.019	0.481	0.02	0.3	0.07	0.296	0.437	0.162	0.226
Compound_852	Cc1ccc(cc1C)CCNc1ccccc1	0.291	0.426	0.957	0.492	0.223	0.529	0.278	0.296	0.749	0.023	0.274
Compound_853	CCCCCC=CCC=CCCCCCCCC(=O)NCCN(C(=O)C)CCOC(=O)C	0.258	0.142	0.079	0.404	0.101	0.18	0.106	0.762	0.395	0.325	0.22
Compound_854	O=C(Nc1cccc(c1)S(=O)(=O)[O-])CC(=O)C	0.576	0.233	0.879	0.496	0.256	0.507	0.394	0.909	0.417	0.332	0.298
Compound_855	CCCCCCCCC=CCCCCCCCCOC(=O)C(NC(=O)C)CCSC	0.374	0.15	0.165	0.396	0.589	0.167	0.529	0.971	0.425	0.883	0.284
Compound_856	Clc1cccc(c1OC(=O)c1c(Cl)cccc1Cl)Cl	0.748	0.552	0.973	0.699	0.826	0.661	0.993	0.586	0.499	0.991	0.934
Compound_857	CNC(=O)Nc1c(Cl)cccc1Cl	0.839	0.341	0.548	0.495	0.445	0.351	0.331	0.957	0.495	0.666	0.47
Compound_858	CCCCOC(=O)C=CC(=O)OCCCCCC([Sn](OC(=O)C=CC(=O)OCCCC)OC(=O)C=CC(=O)OCCCC)CC	0.853	0.172	0.239	0.733	0.996	0.994	1.0	0.987	0.819	0.999	0.704
Compound_859	Nc1ccc2c(c1)n1CCCN=c1s2	0.326	0.462	0.679	0.638	0.334	0.549	0.003	0.804	0.912	0.101	0.157
Compound_860	CCCC[Sn](SCCC(=O)OCCCCCCCCCCCC)(SCCC(=O)OCCCCCCCCCCCC)SCCC(=O)OCCCCCCCCCCCC	0.738	0.059	0.173	0.716	0.955	0.969	0.998	0.93	0.658	0.997	0.714
Compound_861	O=C(Nc1c(Cl)cccc1Cl)CN1CCN2C(C1)C(=O)NC2(C)C	0.258	0.503	0.094	0.118	0.405	0.459	0.003	0.126	0.303	0.25	0.098
Compound_862	COC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C	0.015	0.115	0.051	0.329	0.055	0.001	0.0	0.009	0.342	0.274	0.22
Compound_863	CCCCCCCCCCCCOC(=O)CC(C(=O)O)(CC(=O)O)O	0.497	0.174	0.031	0.376	0.206	0.22	0.995	0.428	0.644	0.198	0.5
Compound_864	N1CCC(CC1)C1CCNCC1	0.092	0.167	0.013	0.311	0.009	0.024	0.0	0.024	0.422	0.018	0.074
Compound_865	COc1ccc(cc1)COC(=O)C(c1ccc(cc1)O)C(=O)ON1C(=O)CCC1=O	0.236	0.583	0.59	0.616	0.916	0.872	0.998	0.144	0.277	0.28	0.583
Compound_866	Oc1ccc(cc1)C(C(=O)ON1C(=O)CCC1=O)C(=O)O	0.067	0.292	0.049	0.365	0.633	0.738	0.328	0.101	0.216	0.238	0.571
Compound_867	CCCCCC#CC=CC(=O)O	0.896	0.101	0.063	0.326	0.698	0.89	0.998	0.438	0.792	0.952	0.548
Compound_868	O=C(c1ccc2c(c1)nc(c(n2)Cl)Cl)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.792	0.519	0.998	0.674	0.72	0.672	0.879	0.977	0.438	0.587	0.274
Compound_869	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1cc(Nc2nc(nc(c2Cl)C)S(=O)(=O)C)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.556	0.471	0.951	0.531	0.713	0.655	0.898	0.971	0.393	0.139	0.445
Compound_870	CCC(c1cc(C(c2cc(cc(c2O)C(C)(C)C)C(CC)C)C)c(c(c1)C(C)(C)C)O)C	0.68	0.532	0.061	0.512	0.828	0.992	0.47	0.858	0.893	0.998	0.907
Compound_871	N#CCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CCOCCC#N	0.927	0.582	0.916	0.658	0.861	0.726	0.938	0.991	0.517	0.983	0.884
Compound_872	COc1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(=Cc1sc3c([n+]1CCCS(=O)(=O)[O-])c1ccccc1cc3)s2	0.755	0.629	0.499	0.613	0.695	0.69	0.991	0.508	0.374	0.103	0.56
Compound_873	CCCCCCCCCCCC(=O)N(CCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])CCO	0.18	0.175	0.132	0.618	0.08	0.61	0.648	0.843	0.406	0.188	0.415
Compound_874	CCCCC(C(=O)Nc1cc(O)c(cc1O)NC(=O)Nc1ccc(cc1)C#N)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.722	0.641	0.587	0.558	0.909	0.619	0.922	0.735	0.477	0.109	0.398
Compound_875	O=C(C=Cc1ccccc1)OCC1=CCC2CC1C2(C)C	0.977	0.508	0.589	0.691	0.846	0.67	0.443	0.99	0.484	0.999	0.892
Compound_876	CC(=O)Nc1cccc2c1c(N=Nc1cc(ccc1O)S(=O)(=O)CCOS(=O)(=O)[O-])c(cc2)O	0.651	0.514	0.218	0.555	0.661	0.682	0.08	0.762	0.401	0.518	0.299
Compound_877	N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)Nc2ccccc2)C=C1	0.93	0.778	0.945	0.71	0.986	0.982	0.995	0.993	0.95	0.989	0.985
Compound_878	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	0.983	0.065	0.517	0.726	0.573	0.251	0.997	0.973	0.275	1.0	0.95
Compound_879	C=CCCCCCCCCCCC1CO1	0.972	0.246	0.125	0.648	0.72	0.138	0.997	0.973	0.38	0.999	0.952
Compound_880	CCCCCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](OC(=O)C=CC(=O)OCCCCCCCCC)(CCCCCCCC)CCCCCCCC	0.863	0.062	0.159	0.773	0.996	0.994	1.0	0.995	0.972	0.999	0.736
Compound_881	CCCCCCCCC=CCCCCCCCC[N+](CCO)(CCO)CC	0.769	0.317	0.098	0.562	0.211	0.795	0.68	0.619	0.692	0.05	0.227
Compound_882	CCC[N+](CC)(CC)C	0.156	0.749	0.035	0.577	0.032	0.054	0.01	0.085	0.453	0.019	0.194
Compound_883	OC(COc1ccccc1C1CC2CC1CC2)C[NH2+]C(C)C	0.017	0.464	0.016	0.412	0.183	0.201	0.057	0.406	0.27	0.196	0.326
Compound_884	O=C(C(C)C)OC1CC2CC1C1C2CCC1	0.931	0.489	0.043	0.508	0.609	0.723	0.418	0.244	0.265	0.992	0.224
Compound_885	CCCCCCCCCCP(=O)(OC)O	0.896	0.062	0.143	0.375	0.619	0.499	0.991	0.068	0.948	0.464	0.468
Compound_886	O=C(c1cc2ccccc2c(c1O)N=Nc1cccc(c1Cl)Cl)Nc1ccccc1C	0.87	0.785	0.986	0.737	0.807	0.804	0.972	0.993	0.511	0.994	0.904
Compound_887	Cc1ccc(cc1)N1N=C(C(C1=O)N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C)C	0.437	0.531	1.001	0.572	0.764	0.683	0.989	0.558	0.408	0.786	0.238
Compound_888	Clc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1C)C(=O)C	0.68	0.636	0.991	0.762	0.705	0.579	0.947	0.95	0.436	0.996	0.736
Compound_889	O=C(Oc1ccc(cc1)C(c1ccccc1)(C)C)CCCC(=O)Oc1ccc(cc1)C(c1ccccc1)(C)C	0.621	0.669	0.515	0.678	0.996	0.961	0.996	0.898	0.238	0.334	0.455
Compound_890	CCCCCCC1C=CC(C(C1)C(=O)O)CCCCCCCC(=O)[O-]	0.896	0.225	0.025	0.232	0.494	0.07	0.437	0.506	0.063	0.936	0.401
Compound_891	CCCCCCCCCCCCCCCCCCNC(C(=O)OC)CC(=O)OC	0.125	0.088	0.031	0.282	0.117	0.029	0.272	0.055	0.498	0.04	0.222
Compound_892	Cc1ccc(cn1)Cc1c[nH]c(nc1=O)NCCSCc1ccco1	0.269	0.512	0.038	0.307	0.167	0.765	0.027	0.179	0.293	0.009	0.331
Compound_893	CC(COC(=O)C1(C)CCC(=CC1)CCC=C(C)C)C	0.907	0.206	0.448	0.72	0.475	0.123	0.913	0.99	0.401	0.997	0.651
Compound_894	CC(C(CC1CCCCC1)(C)C)O	0.928	0.159	0.049	0.455	0.138	0.089	0.797	0.7	0.53	0.802	0.347
Compound_895	Cc1cc(OCC2CO2)c(cc1Br)Br	0.331	0.215	0.358	0.744	0.686	0.657	0.624	0.787	0.449	0.998	0.924
Compound_896	CCCCOC(=O)CC(C=CC1C(=CCCC1(C)C)C)(O)C	0.865	0.382	0.178	0.708	0.842	0.438	0.829	0.979	0.728	0.986	0.768
Compound_897	Clc1nc(Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2cc(Cl)c(cc2Cl)S(=O)(=O)O)C)S(=O)(=O)O)nc(n1)Nc1ccc(cc1C(=O)O)S(=O)(=O)O	0.539	0.468	0.997	0.455	0.709	0.652	0.668	0.668	0.408	0.163	0.424
Compound_898	CCCCCC(=O)NCCCCC(C(=O)N)NC(=O)CCCCC	0.1	0.085	0.007	0.213	0.023	0.058	0.007	0.05	0.387	0.061	0.117
Compound_899	CC1=CC(CC(C1)C(=O)C)(C)C	0.957	0.171	0.369	0.596	0.162	0.029	0.311	0.905	0.577	0.999	0.866
Compound_900	CCCCCCCCCCCCCCCCCC=C(C(=O)O)CC(=O)N(CC(C)C)CC(C)C	0.527	0.156	0.442	0.243	0.302	0.476	0.986	0.234	0.547	0.552	0.489
Compound_901	CCCCCCOCc1cnccn1	0.271	0.379	0.226	0.513	0.186	0.125	0.001	0.133	0.854	0.515	0.677
Compound_902	Clc1ccc(c(c1)C)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1C)C	0.804	0.8	0.979	0.711	0.846	0.899	0.956	0.984	0.563	0.997	0.856
Compound_903	OCC[N+](CCCOC(=O)C(=Cc1ccc(cc1)N(CC)CC)C#N)(C)C	0.409	0.468	0.013	0.655	0.828	0.445	0.557	0.564	0.466	0.005	0.485
Compound_904	OCCC[N+](CCOC(=O)C(=Cc1ccc(cc1)N(CC)CC)C#N)(C)C	0.4	0.493	0.018	0.666	0.827	0.34	0.533	0.499	0.4	0.005	0.491
Compound_905	OCC(C(O)(C)C)CC=C(C)C	0.685	0.172	0.062	0.563	0.138	0.016	0.228	0.186	0.359	0.179	0.882
Compound_906	CCCCCCCCCCOC(O)O	0.949	0.077	0.046	0.608	0.086	0.202	0.936	0.695	0.753	0.741	0.485
Compound_907	COc1cc(N=Nc2ccc(c(c2)C(=O)O)O)c2c(c1N=Nc1c(O)cc3c(c1S(=O)(=O)O)cc(cc3)N1N=C(C(C1=O)N=Nc1ccccc1)C)ccc(c2)S(=O)(=O)O	0.522	0.556	0.944	0.492	0.764	0.659	0.977	0.669	0.408	0.222	0.303
Compound_908	COc1cc(N=Nc2ccc(cc2)S(=O)(=O)[O-])c(cc1N=Nc1ccc(cc1)O)C	0.677	0.484	0.964	0.586	0.787	0.668	0.211	0.562	0.396	0.419	0.119
Compound_909	CCCCCCCCC(c1ccccc1)CCCC(=O)C(O)(C)C	0.703	0.185	0.166	0.468	0.043	0.198	0.592	0.113	0.189	0.543	0.469
Compound_910	CCCN1CCN(CC1)C(=O)OCC	0.029	0.329	0.182	0.246	0.017	0.048	0.004	0.159	0.266	0.566	0.293
Compound_911	CCCCC(COC(CC(OCC(CCCC)CC)OCC(CCCC)CC)OCC)CC	0.941	0.031	0.288	0.518	0.045	0.22	0.998	0.554	0.384	0.997	0.863
Compound_912	COC(=O)C1C2C=CC(C1(C)C)C2	0.872	0.317	0.251	0.602	0.706	0.052	0.497	0.994	0.22	0.993	0.63
Compound_913	CCC(=C(c1ccc(cc1)Br)Cl)C=O	0.937	0.394	0.732	0.724	0.205	0.608	0.998	0.987	0.568	1.0	0.88
Compound_914	NCc1cc(C)cc(c1)C	0.426	0.104	0.799	0.504	0.003	0.082	0.011	0.168	0.758	0.14	0.034
Compound_915	CC(CC(c1ccccn1)(C(=O)N)CCN(C(C)C)C(C)C)C	0.081	0.351	0.012	0.214	0.028	0.361	0.003	0.281	0.328	0.003	0.019
Compound_916	C=COC(=O)C(C(Cl)(Cl)F)(F)F	0.938	0.043	0.665	0.699	0.608	0.494	0.998	0.974	0.416	0.998	0.958
Compound_917	CCN1C(=O)C(C=CC=CC=C2C(=O)N(CC)C(=O)N(C2=O)CC)C(=O)N(C1=O)CC	0.512	0.478	0.661	0.64	0.162	0.234	0.027	0.98	0.382	0.991	0.567
Compound_918	N#CCCCC1CC=C(C1(C)C)C	0.996	0.382	0.307	0.633	0.794	0.111	0.231	0.982	0.745	0.352	0.933
Compound_919	O=C1c2ccccc2C(=O)c2c1c1[nH]c3ccc4c5c3c(c1cc2)ccc5c(=O)c1c4c(Cl)c(Cl)cc1	0.672	0.634	0.995	0.557	0.867	0.747	0.998	0.88	0.445	0.492	0.979
Compound_920	NCCNCC(C[Si](O[Si](CC(CNCCN)C)(OC)C)(OC)C)C	0.076	0.147	0.008	0.328	0.031	0.355	0.012	0.026	0.077	0.009	0.196
Compound_921	Oc1cc(C)c(c(c1)C(C)C)C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)OP(=O)([O-])[O-]	0.786	0.59	0.963	0.674	0.981	0.804	0.948	0.664	0.454	0.887	0.836
Compound_922	CCOc1cc(N=Nc2ccc(cc2S(=O)(=O)[O-])NC(=O)c2ccccc2)c2c(c1N=Nc1c(O)c3c(NC(=O)c4ccccc4)cc(cc3cc1S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-]	0.748	0.539	0.983	0.644	0.742	0.734	0.984	0.963	0.425	0.327	0.212
Compound_923	O=C1CCCN1CCNCCCN1CCCC1=O	0.025	0.234	0.037	0.416	0.036	0.035	0.001	0.022	0.274	0.003	0.228
Compound_924	CC1CCCCCCCCCC(=O)OCCOC(=O)C1	0.95	0.145	0.238	0.606	0.134	0.033	0.994	0.505	0.257	0.992	0.775
Compound_925	CCCCCCCCCOCCC#N	0.974	0.173	0.104	0.617	0.228	0.164	0.98	0.971	0.739	0.981	0.85
Compound_926	CC(CC(c1ccccc1)(C)C)OC(=O)C(C)C	0.788	0.136	0.242	0.579	0.277	0.093	0.795	0.443	0.215	0.529	0.161
Compound_927	CC(CC(OCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])C)C	0.121	0.225	0.089	0.199	0.145	0.194	0.042	0.249	0.302	0.285	0.619
Compound_928	CC1CC2CC3C1C(C2(C)O)(C)CCC3C	0.917	0.733	0.164	0.512	0.641	0.446	0.497	0.373	0.345	0.989	0.637
Compound_929	CC=CC(=O)OC(Cc1ccccc1)(C)C	0.705	0.151	0.44	0.662	0.294	0.315	0.873	0.994	0.891	0.979	0.254
Compound_930	CCOC(=O)CNC(=O)C(C(CC)C)C(CC)C	0.044	0.051	0.594	0.268	0.038	0.005	0.002	0.111	0.354	0.406	0.225
Compound_931	CC(c1cccc(c1S(=O)(=O)O)S(=O)(=O)O)C	0.579	0.332	0.3	0.318	0.461	0.67	0.787	0.033	0.317	0.814	0.027
Compound_932	CC(=CC1CC2CC1C=C2)CO	0.871	0.426	0.067	0.539	0.664	0.14	0.177	0.555	0.239	0.494	0.748
Compound_933	ClC(=O)c1ccc2c(c1O)cccc2NS(=O)(=O)c1cccc(c1)S(=O)(=O)F	0.251	0.406	0.497	0.448	0.71	0.66	0.539	0.985	0.5	0.818	0.616
Compound_934	OC(=O)c1ccc2c(c1O)cccc2NS(=O)(=O)c1cccc(c1)S(=O)(=O)F	0.112	0.342	0.122	0.374	0.632	0.774	0.862	0.944	0.473	0.59	0.575
Compound_935	C=CCC(C=O)(CC)CC	0.825	0.078	0.285	0.659	0.281	0.18	0.973	0.991	0.321	0.999	0.936
Compound_936	CCOC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)(C(=O)OCC)C	0.565	0.642	0.982	0.661	0.784	0.705	0.998	0.608	0.386	0.487	0.978
Compound_937	O=CC(=C(c1ccc(cc1)C)Cl)C	0.912	0.488	0.437	0.674	0.096	0.651	0.998	0.994	0.817	0.999	0.921
Compound_938	Fc1cccc(c1c1noc(c1C(=O)Cl)C)Cl	0.729	0.555	0.915	0.745	0.869	0.532	0.926	0.905	0.909	0.476	0.814
Compound_939	CCN(c1ccc(cc1)N=Nc1nc2c(s1)ccc(c2)S(=O)(=O)[O-])Cc1ccccc1	0.692	0.597	0.989	0.547	0.416	0.597	0.955	0.977	0.435	0.385	0.441
Compound_940	CC(=O)C1(CO)CC2CC1C=C2	0.927	0.417	0.042	0.525	0.783	0.185	0.437	0.179	0.12	0.341	0.592
Compound_941	[O-]P(=O)OCCCC[Si](O)(O)O	0.832	0.123	0.124	0.717	0.062	0.114	0.94	0.391	0.493	0.464	0.273
Compound_942	COC(=O)C1CC2CC(C1C=C2C)C(C)C	0.952	0.406	0.401	0.617	0.545	0.171	0.547	0.998	0.323	0.993	0.948
Compound_943	O=CC1CC2CC(C1CC2C)C(C)C	0.972	0.278	0.122	0.467	0.145	0.394	0.837	0.223	0.502	0.992	0.718
Compound_944	CCN(c1ccc(cc1)C=Cc1cccc[n+]1C)CC	0.48	0.704	0.589	0.624	0.147	0.902	0.01	0.959	0.934	0.369	0.5
Compound_945	N#N=C1CC(=O)C(c2c1cccc2)S(=O)(=O)Oc1ccccc1C	0.61	0.639	0.564	0.607	0.218	0.823	0.78	0.28	0.381	0.095	0.26
Compound_946	Oc1c(N=Nc2ccc(cc2)N(=O)=O)c(cc2c1c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.901	0.513	0.998	0.597	0.771	0.702	0.819	0.996	0.454	0.706	0.4
Compound_947	CCCC1CCC(CC1)c1ccc(cc1)c1ccc(cc1)CC	0.955	0.44	0.21	0.697	0.548	0.722	0.997	0.895	0.559	0.997	0.798
Compound_948	CCC(=C(c1ccccc1C)c1ccccc1)C	0.694	0.508	0.352	0.588	0.315	0.17	0.975	0.943	0.758	0.999	0.952
Compound_949	Clc1cccc(c1[C+](c1cc(C)c(c(c1)C)N)c1cc(C)c(c(c1)C)N)Cl	0.766	0.643	0.983	0.498	0.972	0.953	0.998	0.831	0.591	0.996	0.922
Compound_950	CCOC(=O)c1cc(C#N)c(cc1O)N	0.28	0.392	0.975	0.622	0.798	0.415	0.372	0.172	0.511	0.011	0.685
Compound_951	CCCCCCCCCCCCCCCC(=O)CC(=O)O	0.765	0.056	0.069	0.163	0.188	0.115	0.996	0.079	0.386	0.668	0.254
Compound_952	CC1=NN(C(=O)C1N=Nc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)[O-])C)c1cc(ccc1Cl)S(=O)(=O)[O-]	0.609	0.644	0.991	0.589	0.719	0.66	0.978	0.962	0.407	0.891	0.296
Compound_953	CCCCCCCCCCCCCCCC(=O)OC(CC(CC(C)C)C)CC(C)C	0.871	0.021	0.475	0.5	0.112	0.04	0.995	0.153	0.217	0.999	0.833
Compound_954	CC1=NC2(NC(C1)(C)C)CCCCC2	0.19	0.514	0.253	0.354	0.063	0.24	0.003	0.137	0.285	0.253	0.038
Compound_955	COc1cc(ccc1OC)C(S(=O)(=O)[O-])O	0.402	0.379	0.487	0.396	0.107	0.222	0.258	0.241	0.369	0.829	0.145
Compound_956	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CC)CC	0.063	0.089	0.027	0.269	0.049	0.25	0.118	0.099	0.379	0.162	0.261
Compound_957	OC1(CCCC1=C1CCCC1)C(C)(C)C	0.892	0.493	0.139	0.522	0.372	0.121	0.512	0.813	0.676	0.939	0.978
Compound_958	CCN(c1ccc(cc1)C=C(C(=O)OCCC[N+](CCOC(=O)C)(C)C)C#N)CC	0.461	0.585	0.042	0.732	0.851	0.364	0.731	0.87	0.457	0.32	0.617
Compound_959	CCOC(=O)C(NC(=O)C(=C)C)O	0.091	0.15	0.119	0.382	0.157	0.039	0.034	0.233	0.31	0.318	0.649
Compound_960	CCCCCCCCCc1ccccc1OC(=O)CCCC(=O)Oc1ccccc1CCCCCCCCC	0.485	0.66	0.459	0.593	0.751	0.437	0.994	0.907	0.395	0.976	0.903
Compound_961	CCCCCCCCCc1ccccc1OC(=O)CCC(=O)Oc1ccccc1CCCCCCCCC	0.522	0.66	0.459	0.593	0.698	0.261	0.992	0.907	0.684	0.976	0.903
Compound_962	CCCCC(CC(CCCC)CC)(CC(CCCC)CC)[NH3+]	0.344	0.097	0.185	0.515	0.025	0.305	0.577	0.323	0.862	0.732	0.37
Compound_963	Nc1nc(N)c(c(n1)N)C	0.479	0.272	0.276	0.47	0.049	0.138	0.005	0.298	0.927	0.112	0.203
Compound_964	O=N(=O)c1cc(c2c(c1O)cccc2)S(=O)(=O)O	0.841	0.488	0.98	0.458	0.64	0.656	0.901	0.99	0.489	0.623	0.569
Compound_965	COCCOCCOCCC[Si](Cl)(C)C	0.818	0.309	0.166	0.635	0.188	0.269	0.999	0.833	0.752	0.702	0.612
Compound_966	COc1cc(C(Oc2ccc(cc2)C(C)(C)C)C)c(cc1OC)N(=O)=O	0.836	0.727	0.701	0.641	0.948	0.736	0.966	0.853	0.619	0.534	0.969
Compound_967	Cc1ccccc1S(=O)(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.364	0.355	0.725	0.448	0.692	0.707	0.724	0.173	0.374	0.638	0.548
Compound_968	Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1C)C(=O)C	0.63	0.686	0.997	0.726	0.882	0.889	0.927	0.599	0.443	0.993	0.692
Compound_969	ClCCC(c1ccc(cc1)F)c1ccc(cc1)F	0.925	0.46	0.494	0.573	0.771	0.492	0.985	0.935	0.987	0.993	0.698
Compound_970	COC(=O)CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)c(Cl)c(cc2)Cl)CCC(=O)OC	0.524	0.759	0.979	0.519	0.691	0.661	0.996	0.993	0.511	0.792	0.493
Compound_971	CC(c1cc(cc2c1sc1ccccc1c2=O)C(C)C)C	0.781	0.743	0.906	0.57	0.545	0.91	0.929	0.974	0.648	0.995	0.883
Compound_972	Nc1ccc(c(c1)O)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(O)c2cc(N=Nc3ccc(cc3O)N)ccc2cc1S(=O)(=O)[O-]	0.787	0.423	0.988	0.653	0.762	0.749	0.912	0.997	0.447	0.24	0.162
Compound_973	O=C1CCCCCCCCCCCC(=O)OC(CO1)C	0.952	0.162	0.231	0.715	0.141	0.048	0.997	0.062	0.141	0.938	0.641
Compound_974	N#Cc1c(C)cc(n(c1=O)Nc1ccccc1)O	0.505	0.503	0.675	0.502	0.666	0.517	0.49	0.475	0.522	0.011	0.385
Compound_975	COc1cc(N)c(cc1C(=O)NCC1CCCN1CC1CC1)S(=O)(=O)CC	0.138	0.529	0.057	0.101	0.533	0.465	0.093	0.037	0.394	0.005	0.138
Compound_976	CCC1CC2C(C1C(=O)CO)(C)CCC1=C3C(=CC(=O)CC3)CCC21	0.985	1.0	0.052	0.646	0.713	0.937	0.257	0.216	0.025	0.551	0.338
Compound_977	CC(C(C(=O)Nc1ccc(c2c1cccc2)S(=O)(=O)[O-])N=Nc1ccc(c(c1)S(=O)(=O)[O-])c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-])O	0.598	0.629	0.993	0.736	0.706	0.673	0.966	0.916	0.427	0.077	0.221
Compound_978	CC=Cc1c(Sc2c([O-])c(C=CC)c(c(c2C=CC)C=CC)C=CC)c([O-])c(c(c1C=CC)C=CC)C=CC	0.544	0.51	0.934	0.604	0.646	0.692	0.388	0.774	0.867	0.998	0.982
Compound_979	NCC(CC(CCNCCC#N)(C)C)C	0.114	0.174	0.009	0.247	0.101	0.047	0.0	0.161	0.413	0.024	0.169
Compound_980	N#CCC=C1C(C)CCC2C1C2(C)C	0.993	0.282	0.188	0.681	0.744	0.113	0.627	0.97	0.622	0.383	0.707
Compound_981	CC1CC2C(CC1=CCC#N)C2(C)C	0.993	0.264	0.257	0.62	0.744	0.113	0.627	0.968	0.617	0.564	0.744
Compound_982	OCCCc1cccc(n1)CCCO	0.379	0.205	0.273	0.464	0.361	0.679	0.516	0.318	0.206	0.002	0.311
Compound_983	CCCCCCCCOC(=O)CC(CC(C(=O)OCCCCCCCC)C)(C)C	0.835	0.002	0.663	0.634	0.175	0.109	0.992	0.892	0.37	0.993	0.882
Compound_984	OC(=O)COc1ccccc1C=CC(=O)c1cc(ccc1O)NC(=O)C	0.505	0.698	0.52	0.668	0.461	0.602	0.649	0.194	0.267	0.885	0.132
Compound_985	OCCCCC1NCCc2c1[nH]c1c2cccc1	0.379	0.408	0.585	0.293	0.331	0.67	0.0	0.059	0.055	0.083	0.48
Compound_986	OCCCC1NCCc2c1[nH]c1c2cccc1	0.369	0.408	0.585	0.272	0.342	0.67	0.0	0.048	0.058	0.083	0.48
Compound_987	COC(=O)c1ccc(c(c1N(=O)=O)OC)OC	0.669	0.311	0.929	0.599	0.569	0.563	0.987	0.303	0.447	0.824	0.886
Compound_988	CCCCCCCCCCCCCCCCCC(=O)OC1(C)CCCCC1	0.866	0.28	0.11	0.614	0.11	0.07	0.991	0.923	0.249	0.994	0.615
Compound_989	CCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(Cl)c2c(c1O)cccc2	0.808	0.766	0.854	0.783	0.789	0.834	0.926	0.915	0.418	0.957	0.959
Compound_990	OC(=O)C(=NOC(C(=O)OC(C)(C)C)(C)C)c1csc(n1)NC(c1ccccc1)(c1ccccc1)c1ccccc1	0.505	0.678	0.016	0.278	0.264	0.847	0.99	0.149	0.351	0.251	0.792
Compound_991	CC(c1ccc(c(c1C)C)C(c1ccccc1)C)c1ccccc1	0.752	0.399	0.755	0.484	0.735	0.738	0.982	0.595	0.793	0.999	0.829
Compound_992	BrCCCCCCCCCCC(=O)NCc1ccccc1	0.249	0.178	0.205	0.437	0.043	0.448	0.754	0.929	0.38	0.39	0.163
Compound_993	Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1C	0.063	0.573	0.009	0.45	0.426	0.304	0.046	0.098	0.395	0.011	0.156
Compound_994	Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F	0.108	0.409	0.124	0.567	0.533	0.328	0.683	0.843	0.393	0.03	0.313
Compound_995	c1ccc2c(c1)c1ccc3c(c1cc2)cc1c2c3ccc3c2c(cc1)c1c(c3)cccc1	0.988	0.649	0.977	0.697	0.96	0.927	0.996	0.924	0.935	1.0	0.952
Compound_996	O=C(c1cc2ccccc2c(c1O)N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2)Nc1cccc(c1)N(=O)=O	0.83	0.502	0.99	0.661	0.79	0.714	0.679	0.996	0.44	0.273	0.413
Compound_997	OS(=O)(=O)c1ccc2c(c1)c1ccccc1o2	0.579	0.593	0.987	0.565	0.241	0.585	0.73	0.8	0.355	0.846	0.189
Compound_998	CC1CCC2(C(C1)C)CCC(=O)CC2	0.985	0.694	0.224	0.4	0.211	0.1	0.147	0.076	0.37	0.997	0.835
Compound_999	OCC(Cn1c(C)cccc1=N)O	0.175	0.353	0.182	0.498	0.427	0.042	0.006	0.457	0.089	0.005	0.078
Compound_1000	OCC(CNCCCN(C)C)O	0.009	0.152	0.0	0.132	0.027	0.004	0.0	0.088	0.174	0.01	0.056