Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	OCCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.07	0.361	0.014	0.098	0.025	0.261	0.061	0.001	0.075	0.001	0.097
Compound_2	CCCCN(c1nc2Oc3cc(ccc3C3(c2c(n1)c1ccccc1)OC(=O)c1c3cccc1)N(CC)CC)CCCC	0.341	0.639	0.278	0.668	0.817	0.664	0.999	0.921	0.602	0.958	0.436
Compound_3	CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.587	0.504	0.578	0.588	0.98	0.92	1.0	0.971	1.004	0.999	0.89
Compound_4	CCCCCC1CCCOC1=O	0.881	0.284	0.172	0.694	0.072	0.018	0.988	0.64	0.48	0.977	0.373
Compound_5	[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.887	0.414	0.956	0.478	0.833	0.737	0.71	0.985	0.408	0.652	0.074
Compound_6	Nc1ccc2c(c1N=Nc1ccccc1S(=O)(=O)N(C1CCCCC1)C)c(O)cc(c2)S(=O)(=O)[O-]	0.518	0.485	0.61	0.551	0.817	0.693	0.89	0.979	0.39	0.066	0.384
Compound_7	CCC[n+]1ccc(c2c1cccc2)C	0.476	0.551	0.467	0.65	0.109	0.375	0.016	0.983	0.927	0.058	0.573
Compound_8	CN(CCOC(=O)CCCCC(=O)OCCN(C)C)C	0.043	0.124	0.005	0.158	0.038	0.007	0.009	0.091	0.288	0.112	0.429
Compound_9	ClCCS(=O)(=O)CC[NH2+]CCS(=O)(=O)CCCl	0.061	0.201	0.178	0.555	0.392	0.091	0.001	0.972	0.382	0.157	0.374
Compound_10	Oc1ccc(c(c1)O)C(O)C	0.531	0.225	0.418	0.458	0.467	0.474	0.154	0.217	0.354	0.721	0.165
Compound_11	O=C(Cc1ccccc1)Cc1cccc(c1)C(F)(F)F	0.661	0.559	0.827	0.704	0.338	0.585	0.964	0.988	0.364	0.985	0.956
Compound_12	OC(CN(c1ccccc1)C)CNC(=O)c1ccccc1F	0.464	0.538	0.375	0.297	0.148	0.568	0.01	0.204	0.3	0.009	0.152
Compound_13	O=C(CN1CCCC1=O)NNC(=O)CN1CCCC1=O	0.048	0.332	0.288	0.325	0.17	0.262	0.006	0.056	0.421	0.382	0.517
Compound_14	OCC(COCC(CBr)Br)O	0.788	0.213	0.095	0.516	0.272	0.161	0.396	0.052	0.198	0.793	0.67
Compound_15	O=C1NC2(OC1C)CCCCC2Oc1cccc(c1)Cl	0.274	0.539	0.517	0.449	0.272	0.39	0.387	0.487	0.264	0.361	0.218
Compound_16	Oc1ccc(cc1)C(c1ccccc1O)c1ccc(cc1)O	0.882	0.732	0.809	0.674	0.99	0.996	0.892	0.88	0.45	0.932	0.951
Compound_17	COC1CC(OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC)C	0.955	1.0	0.002	0.754	0.986	0.947	0.954	0.995	0.955	0.463	0.905
Compound_18	CCCC(CCO)SC	0.689	0.087	0.024	0.411	0.091	0.07	0.882	0.349	0.362	0.743	0.724
Compound_19	O=CC(N(C(C1CCNC(=N1)N)(C(=O)N)CC(C)C)C(=O)CNC(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1	0.36	0.475	0.013	0.2	0.09	0.739	0.335	0.015	0.397	0.029	0.245
Compound_20	O=CC(N(C(C1CCNC(=N1)N)(C(CC)C)C(=O)N)C(=O)CNC(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1	0.36	0.516	0.001	0.203	0.083	0.716	0.295	0.016	0.398	0.067	0.354
Compound_21	C=CC=CCCCCCCCCOC(=O)C	0.978	0.014	0.331	0.725	0.523	0.132	0.997	0.998	0.882	1.0	0.933
Compound_22	ON=C(C1CC1)C	0.746	0.297	0.704	0.538	0.113	0.091	0.726	0.228	0.457	0.984	0.888
Compound_23	CN(c1ccc(cc1)N=Nc1ncnn1C)Cc1ccccc1	0.682	0.654	0.392	0.549	0.187	0.886	0.615	0.144	0.85	0.712	0.346
Compound_24	CCCCC(COCC(OS(=O)(=O)[O-])COCC(CCCC)CC)CC	0.961	0.111	0.033	0.411	0.065	0.301	0.998	0.313	0.172	0.957	0.368
Compound_25	CC1CCC(=C1)C	0.944	0.294	0.666	0.579	0.159	0.005	0.966	0.9	0.784	0.988	0.904
Compound_26	CCNc1ccc(c(c1)C)[N+]#N	0.496	0.327	0.897	0.51	0.043	0.298	0.022	0.098	0.673	0.934	0.612
Compound_27	CCC(S(=O)(=O)[O-])OCCOCCOCCOC(S(=O)(=O)[O-])CC	0.806	0.063	0.16	0.462	0.139	0.319	0.963	0.721	0.386	0.985	0.31
Compound_28	CCCCCCCCCCCCC(C(=O)O)CC(=O)OC(CO)C	0.641	0.065	0.02	0.279	0.162	0.183	0.96	0.3	0.534	0.281	0.494
Compound_29	COC(=O)CC(=CC(=O)OC)C	0.884	0.063	0.495	0.621	0.212	0.021	0.992	0.998	0.613	0.969	0.948
Compound_30	N#CC(c1cccc(c1)Oc1ccccc1)O	0.485	0.721	0.177	0.389	0.769	0.267	0.901	0.126	0.345	0.566	0.932
Compound_31	CC(COC(=O)C1CCC(=O)N1)O	0.024	0.298	0.015	0.365	0.062	0.042	0.01	0.072	0.389	0.25	0.025
Compound_32	CCCCCCCCCCCCCCCCCCOOC(=O)C(=O)OOCCCCCCCCCCCCCCCCCC	0.905	0.03	0.173	0.579	0.191	0.162	0.998	0.885	0.402	0.996	0.854
Compound_33	COC(COC(COB(OCC(OCC(OC)C)C)OCC(OCC(OC)C)C)C)C	0.641	0.129	0.242	0.491	0.687	0.757	0.998	0.328	0.625	0.991	0.68
Compound_34	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCCn1c(=O)[nH]c2c1ccc(c2)Cl	0.826	0.425	0.062	0.268	0.391	0.907	0.117	0.617	0.49	0.238	0.212
Compound_35	CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)CCCCN	0.073	0.078	0.003	0.161	0.044	0.025	0.074	0.001	0.238	0.006	0.028
Compound_36	COc1ccc(cc1)NN=C1CC(C)CCC1=O	0.723	0.587	0.346	0.618	0.575	0.903	0.778	0.544	0.534	0.212	0.292
Compound_37	COc1ccc2c(c1)c1C(C)CCC(=O)c1[nH]2	0.321	0.784	0.816	0.561	0.711	0.712	0.861	0.252	0.471	0.19	0.75
Compound_38	CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1cccc(c1)P(=O)(O)O)S(=O)(=O)O	0.758	0.46	0.305	0.319	0.742	0.677	0.927	0.03	0.479	0.505	0.337
Compound_39	CCC[Si](n1cncc1)(C)C	0.482	0.522	0.093	0.619	0.665	0.585	0.011	0.115	0.807	0.156	0.362
Compound_40	COC1C=CC(O1)(OC)C(=O)OC	0.852	0.252	0.393	0.58	0.137	0.278	0.995	0.997	0.468	0.734	0.725
Compound_41	CCCC1CCC(CC1)C(=O)Oc1ccc(cc1)C#N	0.945	0.473	0.299	0.662	0.931	0.526	0.96	0.781	0.441	0.974	0.711
Compound_42	O=C(Nc1c(I)cc(c(c1I)C(=O)O)I)CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I	0.047	0.581	0.112	0.347	0.175	0.4	0.205	0.292	0.112	0.625	0.451
Compound_43	CCOC(=O)C1C(=CC(CC1(C)C)O)C	0.807	0.469	0.548	0.701	0.688	0.104	0.264	0.984	0.294	0.898	0.407
Compound_44	CCCCCCCCCCCCOCCOCCOCCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-]	0.834	0.07	0.139	0.59	0.15	0.404	0.973	0.961	0.419	0.964	0.33
Compound_45	CSc1nn2c(n1)nc(cc2O)C	0.485	0.488	0.428	0.506	0.522	0.606	0.009	0.33	0.163	0.527	0.527
Compound_46	CCCCCCCOc1ccc(cc1)C(=O)Cl	0.913	0.244	0.66	0.757	0.591	0.392	0.601	0.95	0.806	0.998	0.961
Compound_47	CC(c1ccccc1OCC1CO1)(C)C	0.095	0.293	0.398	0.593	0.598	0.458	0.649	0.992	0.879	0.989	0.763
Compound_48	CCOC(=O)C(SC)C	0.524	0.087	0.498	0.556	0.118	0.047	0.998	0.317	0.59	0.839	0.906
Compound_49	CCCCCCCCCCCCCCCCOc1ccc(cc1NC(=O)CC(=O)C(C)(C)C)S(=O)(=O)NC	0.43	0.592	0.038	0.333	0.271	0.594	0.073	0.485	0.395	0.667	0.218
Compound_50	CCCCCCCCCCCCC(C(=O)O)Oc1ccc(c(c1)CC(C)C)OC(=O)C	0.381	0.337	0.098	0.377	0.256	0.055	0.845	0.204	0.136	0.872	0.533
Compound_51	COc1cc(ccc1N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.754	0.554	0.964	0.625	0.731	0.684	0.852	0.997	0.473	0.543	0.125
Compound_52	Cn1oc(=O)c(c1c1ccccc1)C=CC1N(C)c2c([NH+]1C)nc1c(n2)cccc1	0.533	0.669	0.382	0.633	0.602	0.747	0.052	0.671	0.249	0.115	0.807
Compound_53	CCCCCCCCCCCCCCC=CC=C[N+](Cc1ccccc1)(CC(O)C)CC(O)C	0.321	0.376	0.568	0.611	0.027	0.756	0.059	0.914	0.517	0.055	0.234
Compound_54	Nc1ccc(cc1)c1nc2c(s1)c(cc(c2)C)S(=O)(=O)[O-]	0.72	0.621	0.99	0.634	0.58	0.717	0.99	0.993	0.492	0.316	0.429
Compound_55	COCC(c1ccccc1)C	0.454	0.116	0.715	0.522	0.029	0.046	0.977	0.196	0.415	0.942	0.259
Compound_56	CCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCC	0.946	0.041	0.149	0.628	0.206	0.194	0.998	0.823	0.862	0.996	0.494
Compound_57	COc1cc(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)c(cc1OC)Br	0.271	0.624	0.261	0.592	0.687	0.098	0.015	0.218	0.369	0.812	0.463
Compound_58	CCC1CC(=C(C1=O)O)C	0.785	0.435	0.119	0.532	0.07	0.048	0.722	0.768	0.248	0.823	0.693
Compound_59	O=CC(C(C(C(OC(=O)C)COC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C	0.653	0.347	0.282	0.577	0.384	0.625	0.956	0.18	0.642	0.115	0.673
Compound_60	O=C(c1cc2ccccc2c(c1O)N=Nc1ccccc1N(=O)=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.84	0.64	0.994	0.694	0.819	0.702	0.865	0.985	0.511	0.891	0.862
Compound_61	C=C1CC(=C)C[N+](C1)(C)C	0.357	0.278	0.047	0.494	0.019	0.018	0.001	0.11	0.61	0.045	0.224
Compound_62	[O-]S(=O)(=O)C(CC(S(=O)(=O)[O-])c1ccccc1)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.212	0.242	0.008	0.115	0.379	0.443	0.544	0.12	0.35	0.052	0.415
Compound_63	OCCC1C(C)CCC2C1(C)CCCC2(C)C	0.928	0.384	0.216	0.591	0.444	0.319	0.584	0.411	0.196	0.837	0.538
Compound_64	CCCCCCCCCCCCCCCCCC(OS(=O)(=O)[O-])OC(=O)C	0.937	0.008	0.029	0.4	0.089	0.395	0.998	0.983	0.381	0.945	0.331
Compound_65	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.8	0.492	0.999	0.633	0.849	0.734	0.851	0.996	0.498	0.056	0.288
Compound_66	CCc1cccc2c1C(O)c1c(C2O)cccc1	0.49	0.77	0.501	0.536	0.667	0.681	0.455	0.179	0.415	0.973	0.945
Compound_67	O=CC1CC(=CCC1C)CCC=C(C)C	0.962	0.196	0.631	0.599	0.128	0.162	0.665	0.964	0.65	0.999	0.788
Compound_68	CCOC(=Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)OC)CC	0.712	0.669	0.683	0.475	0.483	0.734	0.106	0.813	0.363	0.919	0.508
Compound_69	Clc1ccc(cc1Cl)[NH2+]C(=N)N	0.85	0.424	0.27	0.429	0.297	0.837	0.88	0.958	0.607	0.496	0.304
Compound_70	CC(c1ccccc1)COC(=O)C(C)C	0.394	0.103	0.471	0.602	0.105	0.031	0.953	0.177	0.179	0.458	0.219
Compound_71	CCOc1cc([N+]#N)c(cc1N(CC)CC)OCC	0.254	0.597	0.712	0.573	0.314	0.336	0.05	0.445	0.453	0.8	0.706
Compound_72	O=C(C(=C)C)OCC(OP(=O)(O)O)COC(=O)C(=C)C	0.932	0.132	0.025	0.466	0.517	0.112	0.882	0.058	0.868	0.936	0.393
Compound_73	CCCCCCCCCOC(=O)COc1ccc(cc1C)Cl	0.338	0.253	0.872	0.786	0.14	0.175	0.32	0.982	0.614	0.999	0.616
Compound_74	CCOC(=O)C1C2C=CC(C1C)C2	0.881	0.319	0.432	0.721	0.65	0.047	0.729	0.98	0.146	0.99	0.785
Compound_75	COC1CCCC(C1O)C1CC2C(C1(C)CC2)(C)C	0.855	0.87	0.005	0.475	0.653	0.331	0.476	0.59	0.466	0.533	0.699
Compound_76	[O-]CCCCC	0.878	0.043	0.27	0.639	0.019	0.015	0.996	0.961	0.617	0.996	0.903
Compound_77	COc1ccc2c(c1)ccc(c2)CC(O)C	0.066	0.695	0.415	0.654	0.521	0.852	0.521	0.847	0.546	0.43	0.559
Compound_78	O=C1C(C)C(=NN1c1ccccc1)NC(=O)C(=C)C	0.464	0.457	0.337	0.352	0.045	0.321	0.043	0.355	0.406	0.199	0.329
Compound_79	C1COC2(O1)CCN(CC2)Cc1ccccc1	0.072	0.535	0.067	0.092	0.023	0.679	0.004	0.019	0.351	0.075	0.104
Compound_80	CC(=Cc1sc2c([n+]1CCCCS(=O)(=O)[O-])cccc2)C=c1sc2c(n1CCCCS(=O)(=O)[O-])cccc2	0.753	0.579	0.245	0.56	0.575	0.815	0.694	0.98	0.351	0.36	0.5
Compound_81	CCCCOC(=O)C1CC=CCC1C(=O)OCCCC	0.813	0.199	0.229	0.745	0.428	0.086	0.919	0.947	0.71	1.0	0.73
Compound_82	ClCCOP(OCCCl)Cl	0.884	0.255	0.535	0.619	0.1	0.03	0.977	0.987	0.932	0.996	0.728
Compound_83	CCOC(OCC=C(CCC=C(C)C)C)C	0.824	0.12	0.84	0.499	0.18	0.198	0.975	0.969	0.434	1.0	0.966
Compound_84	CC(=CCCC1=CCC(CC1)(C)C(=O)C)C	0.971	0.141	0.8	0.649	0.195	0.076	0.51	0.865	0.553	0.999	0.796
Compound_85	CCOC(=O)NC#N	0.369	0.091	0.793	0.458	0.036	0.012	0.02	0.485	0.214	0.178	0.644
Compound_86	COC(=O)C=C(O[Si](C)(C)C)C	0.89	0.096	0.139	0.652	0.539	0.163	0.994	0.993	0.974	0.989	0.606
Compound_87	COc1cc(OC)ccc1N=Nc1c(O)ccc2c1cccc2	0.928	0.916	0.94	0.736	0.974	0.821	0.896	0.46	0.729	0.978	0.871
Compound_88	CCCCCCC(OC(=O)C)CCOC(=O)C	0.945	0.011	0.073	0.646	0.11	0.043	0.996	0.297	0.859	0.936	0.93
Compound_89	N#Cc1c(NCCCOCCOc2ccccc2)nc(c(c1C)N=Nc1cccc2c1C(=O)N(C2=O)c1ccc(cc1)C)NCCCOCCOc1ccccc1	0.651	0.689	0.876	0.609	0.892	0.735	0.985	0.516	0.627	0.071	0.568
Compound_90	CC(=CCn1ccc2c1cccc2)CCC=C(C)C	0.704	0.562	0.97	0.559	0.176	0.622	0.869	0.914	0.886	0.963	0.287
Compound_91	BrCC(C(=O)OC(C(Br)(Br)Br)Cl)Br	0.76	0.028	0.34	0.678	0.749	0.499	1.0	0.996	0.68	0.987	0.985
Compound_92	COC(C(C(F)(F)F)(F)F)O	0.851	0.046	0.099	0.634	0.206	0.089	0.942	0.646	0.156	0.384	0.891
Compound_93	CCC1CCCCN(C1=O)C	0.674	0.388	0.238	0.517	0.053	0.153	0.009	0.137	0.391	0.809	0.289
Compound_94	OC1CC(OC1COP(=O)(OP(=O)(CP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O	0.553	0.348	0.015	0.249	0.272	0.411	0.009	0.003	0.304	0.156	0.396
Compound_95	CCCCCCCCCCCCCCCCC(c1cc(O)c(cc1O)S(=O)(=O)[O-])C	0.816	0.513	0.179	0.433	0.659	0.585	0.143	0.967	0.409	0.814	0.165
Compound_96	CC(=O)OC(=CC(=O)C)C	0.632	0.115	0.529	0.598	0.184	0.023	0.977	0.989	0.976	0.994	0.945
Compound_97	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1ccc(cc1)OS(=O)(=O)c1cccc(c1)C(=O)[O-]	0.609	0.39	0.978	0.595	0.75	0.691	0.593	0.988	0.336	0.093	0.543
Compound_98	CCC=CCCC(=O)CCC=O	0.957	0.026	0.186	0.508	0.226	0.316	0.995	0.332	0.656	1.0	0.97
Compound_99	CCN(CC=C(CCCC(C)C)C)CC	0.595	0.248	0.575	0.227	0.064	0.027	0.018	0.4	0.232	0.982	0.72
Compound_100	CCN(CCC[Si](OC)(OC)OC)CC	0.331	0.197	0.023	0.193	0.032	0.124	0.023	0.222	0.517	0.028	0.511
Compound_101	O=C(OCC1OC1)CCC1(CCC(=O)OCC2OC2)CCCC(C1)(CCC(=O)OCC1OC1)CCC(=O)OCC1OC1	0.974	0.315	0.279	0.733	0.913	0.219	0.968	0.891	0.384	0.872	0.962
Compound_102	O=C1CCC(O1)c1ccc(cc1)F	0.548	0.217	0.657	0.665	0.136	0.091	0.996	0.93	0.822	0.138	0.089
Compound_103	O=CC(NC(=O)C(C1CCNC(=N1)N)(NC(=O)CNC(=O)NC(C(=O)O)CC(C)C)CCC(=O)N)C	0.099	0.332	0.034	0.188	0.087	0.607	0.003	0.01	0.404	0.571	0.122
Compound_104	OCC(C(C(C(C(=O)NCCCN(C)C)O)O)O)O	0.023	0.174	0.0	0.121	0.012	0.049	0.001	0.004	0.216	0.003	0.041
Compound_105	CCCC[Sn](OC(=O)C=CC(=O)OCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCCCC)OC(=O)C=CC(=O)OCCCCCCCC	0.913	0.074	0.203	0.782	0.996	0.994	1.0	0.996	0.972	0.999	0.747
Compound_106	NC(C1=CCC=CC1)C(=O)Cl	0.325	0.373	0.154	0.562	0.142	0.125	0.056	0.892	0.547	0.792	0.628
Compound_107	FC(S(=O)(=O)O)F	0.622	0.114	0.035	0.46	0.568	0.3	0.624	0.998	0.44	0.889	0.205
Compound_108	O=P(Oc1ccccc1C(c1ccccc1)(C)C)(Oc1ccccc1C(c1ccccc1)(C)C)Oc1ccccc1	0.845	0.524	0.938	0.694	0.966	0.605	0.915	0.893	0.663	0.991	0.73
Compound_109	OCCOS(=O)(=O)CC(NC(=O)C=C)(C)C	0.18	0.3	0.028	0.438	0.101	0.308	0.099	0.907	0.371	0.258	0.429
Compound_110	CCOC(=O)CCCCCCC(C(=O)OCC)N	0.148	0.066	0.168	0.489	0.03	0.015	0.013	0.011	0.2	0.294	0.126
Compound_111	CCN(S(=O)(=O)c1cc(ccc1C)N=Cc1ccc(cc1)N(C)C)c1ccccc1	0.38	0.554	0.776	0.453	0.529	0.785	0.801	0.365	0.381	0.959	0.358
Compound_112	CC[N+](CCOC(=O)C(=C)C)(CC)C	0.121	0.244	0.025	0.663	0.285	0.011	0.017	0.382	0.366	0.077	0.435
Compound_113	CC(CC1OCC=C(C1)C)C	0.96	0.226	0.782	0.536	0.296	0.146	0.777	0.921	0.625	0.924	0.712
Compound_114	O=C(C1CCC(=O)N1)Oc1c(Cl)cc(cc1Cl)Cl	0.066	0.31	0.199	0.511	0.151	0.337	0.025	0.525	0.412	0.17	0.041
Compound_115	ClC(c1ccccc1)(c1ccc(cc1)N(=O)=O)Cl	0.973	0.512	0.803	0.696	0.921	0.944	0.999	0.996	0.511	0.988	0.977
Compound_116	COCCNC(=O)COC1=CCC(c2c1cccc2)(O)C(=O)NCCCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.651	0.76	0.01	0.401	0.169	0.89	0.469	0.921	0.413	0.058	0.438
Compound_117	OCCNC(=O)COc1cc(C(=O)NCCCCOc2ccc(cc2C(CC)(C)C)C(CC)(C)C)c(c2c1cccc2)O	0.231	0.758	0.158	0.428	0.568	0.963	0.637	0.463	0.413	0.369	0.354
Compound_118	CCC(C1N=C(C(S1)C)C)C	0.393	0.415	0.488	0.461	0.182	0.075	0.182	0.141	0.701	0.963	0.666
Compound_119	NCCCCCCNC(=O)OC(C)(C)C	0.031	0.079	0.007	0.251	0.026	0.083	0.001	0.016	0.42	0.005	0.076
Compound_120	CC(C(CCCOc1ccc(c(c1)O)C(=O)c1ccccc1)C)C	0.9	0.611	0.778	0.772	0.979	0.969	0.992	0.671	0.442	0.193	0.614
Compound_121	O=C(c1ccc(cc1C(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1	0.684	0.282	0.416	0.464	0.87	0.904	0.99	0.287	0.738	0.659	0.907
Compound_122	CCCCCCCCC(OS(=O)(=O)O)CCCCCCCCC(=O)OC	0.909	0.026	0.023	0.334	0.164	0.242	0.995	0.69	0.188	0.874	0.321
Compound_123	O=CC(CC1CCC(CC1)C(C)(C)C)C	0.972	0.092	0.252	0.422	0.114	0.307	0.894	0.524	0.595	0.993	0.403
Compound_124	NCCC1CCCN1C	0.079	0.357	0.001	0.105	0.008	0.068	0.003	0.059	0.175	0.008	0.138
Compound_125	CCCCCCCCCCCCCCCCCCCCCCNC(=O)CCCCC(=O)NCCCCCCCCCCCCCCCCCCCCCC	0.305	0.055	0.043	0.287	0.026	0.176	0.302	0.097	0.422	0.149	0.207
Compound_126	CCCCO[Si](OCCCC)(OCCCC)CCCNCCN	0.122	0.112	0.012	0.398	0.026	0.133	0.009	0.033	0.274	0.04	0.16
Compound_127	C=CC(OC([SiH2]c1ccccc1)OC(C=C)(C)C)(C)C	0.851	0.16	0.512	0.65	0.168	0.528	0.987	0.977	0.772	0.996	0.357
Compound_128	CCCCC(C(=O)OC(OC(=O)C(CCCC)CC)(OC(=O)C(CCCC)CC)[Sn])CC	0.728	0.026	0.283	0.537	0.805	0.836	0.992	0.891	0.226	0.924	0.606
Compound_129	CCCCC1(C)OOC(C)(C)CCC(OO1)(C)C	0.886	0.169	0.026	0.518	0.077	0.39	0.986	0.656	0.703	0.942	0.396
Compound_130	CCOC(=O)CC1(C)OOC(C)(C)CCC(OO1)(C)C	0.773	0.196	0.077	0.656	0.124	0.409	0.97	0.301	0.173	0.896	0.412
Compound_131	COc1ccc2c(c1)NC(=O)C12CCN2C1CC1C(C2)C(C)OC=C1C(=O)OC	0.66	0.739	0.069	0.388	0.672	0.471	0.854	0.686	0.311	0.941	0.777
Compound_132	CC[Si](n1cncc1)(C)C	0.511	0.431	0.232	0.566	0.438	0.539	0.01	0.505	0.807	0.118	0.383
Compound_133	Clc1ccc(cc1)C(=O)c1cc(F)ccc1O	0.879	0.608	0.951	0.801	0.907	0.825	0.885	0.939	0.451	0.984	0.966
Compound_134	O=C(CNC(=O)C(Cc1ccc(cc1)O)N)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1	0.421	0.523	0.023	0.278	0.298	0.557	0.041	0.013	0.405	0.048	0.026
Compound_135	Fc1ccc(cc1)c1ccccn1	0.895	0.545	0.866	0.771	0.186	0.389	0.009	0.439	0.962	0.657	0.4
Compound_136	CCOC(=Cc1oc2c([n+]1C)cc(cc2)c1ccccc1)CC	0.357	0.707	0.867	0.633	0.589	0.633	0.94	0.76	0.519	0.972	0.945
Compound_137	CCCCCCCCC=CCCCCCCCC(=O)NC(=O)C(C(C(C(CO)O)O)O)O	0.242	0.229	0.011	0.415	0.151	0.41	0.591	0.075	0.3	0.06	0.151
Compound_138	COc1cc(c(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C)S(=O)(=O)NC	0.615	0.584	0.977	0.555	0.655	0.671	0.542	0.906	0.415	0.612	0.334
Compound_139	CCCCCCCCCCCCCCCCCCCCCCNC(=O)C(C(C(C(CO)O)O)O)O	0.051	0.17	0.007	0.328	0.031	0.183	0.013	0.012	0.386	0.04	0.041
Compound_140	Cc1cc(=O)n2c(n1)nc([nH]2)C(=O)O	0.342	0.473	0.151	0.402	0.209	0.384	0.044	0.842	0.668	0.002	0.185
Compound_141	OCC1OC(C(C1O)O)CO	0.654	0.258	0.036	0.426	0.064	0.237	0.03	0.255	0.141	0.688	0.083
Compound_142	CCOC(=O)CC(C(=O)OCC)C(=O)CCC	0.764	0.025	0.359	0.621	0.102	0.101	0.99	0.616	0.417	0.989	0.878
Compound_143	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CCO	0.797	0.387	0.544	0.605	0.824	0.376	0.131	0.556	0.511	0.167	0.715
Compound_144	CCCCCCCCCCCCOC(=O)C(S(=O)(=O)[O-])CC(=O)NCCO	0.077	0.127	0.021	0.324	0.079	0.201	0.054	0.636	0.413	0.158	0.37
Compound_145	O=c1n(C)cc(c(=O)n1C)N(=O)=O	0.24	0.43	0.06	0.359	0.079	0.107	0.021	0.191	0.696	0.13	0.55
Compound_146	CCn1c2cc(Cl)c(cc2n(c1=CC=CC1[NH+](CCCOC(=O)C)c2c(N1CC)cc(c(c2)Cl)Cl)CCCOC(=O)C)Cl	0.505	0.581	0.414	0.538	0.566	0.844	0.502	0.942	0.716	0.75	0.526
Compound_147	CCO[Si](OCC)(OCC)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.989	0.132	0.83	0.713	0.583	0.206	0.998	0.657	0.086	0.995	0.757
Compound_148	CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)c(cc(c2O)C(=O)O)C1(OC(=O)c2c3c1cccc3ccc2)c1cc(C(=O)OC)c(c2c1cccc2)O	0.711	0.799	0.021	0.388	0.994	0.979	0.909	0.312	0.433	0.145	0.998
Compound_149	OCCN(c1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)S(=O)(=O)[O-])CCO	0.753	0.339	0.967	0.495	0.823	0.703	0.388	0.851	0.375	0.077	0.524
Compound_150	OC(=O)C(C1=CCCCC1)N	0.212	0.276	0.112	0.305	0.08	0.032	0.075	0.128	0.042	0.024	0.182
Compound_151	Nc1ccc(cc1)N=Nc1cc(C)c(c(c1)C(=O)O)O	0.548	0.853	0.82	0.393	0.547	0.78	0.837	0.15	0.499	0.559	0.465
Compound_152	CC(CN=Cc1ccccc1O)CCCN=Cc1ccccc1O	0.505	0.609	0.432	0.568	0.372	0.726	0.028	0.334	0.239	0.253	0.425
Compound_153	Clc1ccc(cc1)N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C	0.465	0.503	0.991	0.522	0.699	0.654	0.92	0.321	0.407	0.813	0.265
Compound_154	CNc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)ccc(c2)S(=O)(=O)O	0.484	0.495	0.993	0.438	0.736	0.666	0.731	0.861	0.399	0.163	0.305
Compound_155	COP(=O)(OCCO)O	0.727	0.083	0.01	0.303	0.072	0.065	0.207	0.013	0.297	0.17	0.177
Compound_156	C=CCn1c(=C2N(CC)C(=S)N(C2=O)C)sc(=c2ccccn2C)c1=O	0.697	0.514	0.235	0.293	0.17	0.795	0.074	0.743	0.409	0.811	0.343
Compound_157	CCCCCCCCCCCCCCCC(=O)N1CCCC1C(=O)O	0.388	0.409	0.057	0.198	0.073	0.16	0.971	0.069	0.24	0.111	0.103
Compound_158	COC(C1CCC=C(C1)CCC=C(C)C)OC	0.956	0.25	0.642	0.603	0.125	0.125	0.932	0.949	0.629	0.992	0.846
Compound_159	Brc1ccc(c(c1)C)F	0.985	0.081	0.862	0.678	0.546	0.148	0.996	0.432	0.71	0.999	0.303
Compound_160	C=CC(=O)OCC[N+](Cc1ccccc1)(CC)CC	0.083	0.488	0.901	0.741	0.087	0.318	0.508	0.926	0.211	0.083	0.175
Compound_161	CC(OC(=O)C=C)CCCC	0.991	0.027	0.1	0.648	0.771	0.457	0.997	0.996	0.884	0.992	0.805
Compound_162	CCCCCCCCCCC(OC(=O)C=C)C	1.0	0.009	0.1	0.648	0.799	0.404	0.999	0.996	0.938	1.0	0.889
Compound_163	O=CCCCCCCCCCCC=O	0.972	0.087	0.273	0.473	0.106	0.568	0.996	0.957	0.606	0.993	0.915
Compound_164	CC(=CC1CC2CC1C=C2)C=O	0.973	0.495	0.168	0.612	0.466	0.294	0.91	0.997	0.465	0.999	0.924
Compound_165	CCCCC(=CC1CC2CC1C=C2)C=O	0.96	0.471	0.468	0.643	0.465	0.251	0.801	0.95	0.443	1.0	0.916
Compound_166	CC1OCCC21SC1C(S2)(C)OCC1	0.562	0.415	0.158	0.476	0.655	0.549	0.993	0.568	0.556	0.975	0.931
Compound_167	CC(SN(P(=O)(N(c1ccccc1)SC(C)C)N(c1ccccc1)SC(C)C)c1ccccc1)C	0.83	0.552	0.82	0.521	0.956	0.794	0.99	0.697	0.282	0.969	0.77
Compound_168	OC(C[N+](C)(C)C)C[N+](CCOC(=O)C(=C)C)(C)C	0.103	0.226	0.002	0.635	0.212	0.015	0.005	0.107	0.349	0.032	0.352
Compound_169	O=C(Cc1cscc1)OCc1ccccc1	0.452	0.624	0.457	0.53	0.247	0.697	0.999	0.086	0.691	0.815	0.622
Compound_170	CN(C(=Nc1ccccc1)N(C(=S)N(C)C)c1ccccc1)C	0.718	0.724	0.394	0.542	0.319	0.991	0.312	0.033	0.504	0.996	0.435
Compound_171	O=CC(=CC=CC(=CCC1=C(C)CCCC1(C)C)C)C	0.978	0.182	0.946	0.668	0.545	0.873	0.999	0.987	0.964	0.999	0.787
Compound_172	CC(=O)OCC(C1OCC(C1OC(=O)C)OC(=O)C)OC(=O)C	0.925	0.328	0.282	0.633	0.229	0.109	0.992	0.114	0.74	0.827	0.929
Compound_173	OC(=O)C(c1cccc2c1occ2c1ccccc1)(O)C	0.069	0.58	0.567	0.471	0.11	0.281	0.973	0.685	0.081	0.456	0.575
Compound_174	CCc1ccccc1NCc1cccc(c1)S(=O)(=O)[O-]	0.534	0.396	0.734	0.33	0.312	0.615	0.35	0.861	0.339	0.144	0.286
Compound_175	CCC(=Cc1sc2c([n+]1C)c1ccccc1cc2)C=c1oc2c(n1CCC(S(=O)(=O)[O-])C)cc(cc2)c1ccccc1	0.724	0.637	0.536	0.643	0.672	0.748	0.99	0.99	0.424	0.98	0.507
Compound_176	Nc1nc(NCCCCCCCCCCCCNc2nc(N)nc(n2)N)nc(n1)N	0.371	0.413	0.68	0.414	0.101	0.713	0.053	0.2	0.841	0.033	0.259
Compound_177	OCCN1c2cc(C)c(cc2C(CC1(C)C)C)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O	0.679	0.599	0.032	0.605	0.81	0.523	0.358	0.571	0.493	0.723	0.667
Compound_178	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCN1C(=O)c2c(C1=O)cccc2	0.66	0.654	0.422	0.656	0.76	0.812	0.994	0.934	0.552	0.877	0.5
Compound_179	CCCCCCCCCC=CCOC(=O)C	0.997	0.013	0.242	0.618	0.742	0.266	0.999	0.99	0.997	1.0	0.932
Compound_180	OC1C(OC(C(C1O)O)C)Oc1ccc2c(c1)oc(=O)cc2C	0.381	0.693	0.247	0.523	0.432	0.39	0.766	0.288	0.72	0.211	0.849
Compound_181	OC1CCC=CCCC1O	0.945	0.257	0.135	0.573	0.457	0.259	0.981	0.588	0.353	0.75	0.413
Compound_182	O=C(C(=C)C)OCCSSCCOC(=O)C(=C)C	0.815	0.135	0.223	0.659	0.691	0.213	0.997	0.814	0.863	1.0	0.805
Compound_183	CC=C1OC(=O)C(=C1C)O	0.678	0.308	0.386	0.579	0.166	0.307	0.821	0.995	0.709	0.915	0.395
Compound_184	BrCCC(C(=O)OCC)Br	0.772	0.051	0.161	0.724	0.678	0.126	0.998	0.983	0.288	0.999	0.948
Compound_185	CC(c1ccccc1c1ccccc1C(C)C)C	0.78	0.392	0.897	0.788	0.273	0.148	0.983	0.848	0.643	0.99	0.741
Compound_186	CCCCCC(C(=O)OCC)C	0.829	0.016	0.846	0.675	0.053	0.009	0.986	0.596	0.19	0.997	0.887
Compound_187	CCOc1nc(nc(n1)OCC)[N+]1(C)CCCCC1	0.256	0.6	0.081	0.573	0.018	0.269	0.001	0.527	0.65	0.855	0.429
Compound_188	COC(CCl)Cl	0.901	0.134	0.407	0.632	0.066	0.056	0.996	0.99	0.918	0.784	0.968
Compound_189	CCCCCCC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.619	0.486	0.644	0.622	0.96	0.846	0.996	0.199	0.646	0.999	0.828
Compound_190	O=C(C(Cl)(Cl)Cl)c1ccc(cc1)C(C)(C)C	0.971	0.14	0.716	0.709	0.551	0.946	0.679	0.928	0.403	0.996	0.703
Compound_191	CCN(c1ccc2c(c1)oc(=NC1CCCCC1)c(c2)c1nc(=O)c2c([nH]1)cccc2)CC	0.757	0.675	0.922	0.498	0.402	0.651	0.504	0.839	0.897	0.151	0.326
Compound_192	CCCCCCCCCCCC[Sn](Cl)(Cl)Cl	0.969	0.454	0.309	0.705	0.932	0.962	0.995	0.986	1.003	1.0	0.747
Compound_193	CCCCCCCCCCCCCCC=CC=COP(=O)(OC=CC=CCCCCCCCCCCCCCC)O	0.957	0.068	0.16	0.46	0.64	0.226	0.996	0.748	0.808	0.967	0.646
Compound_194	O=C=Nc1cccc(c1)CNC(=O)OCCC(OC(=O)NCc1cccc(c1)N=C=O)C	0.286	0.666	0.751	0.467	0.212	0.733	0.149	0.848	0.299	0.094	0.371
Compound_195	O=CC(CCC1CC=C(C1(C)C)C)C	0.983	0.3	0.453	0.618	0.387	0.166	0.713	0.974	0.522	0.998	0.936
Compound_196	CCSC(=N)NN=C(C)C	0.312	0.09	0.863	0.395	0.162	0.283	0.128	0.046	0.372	0.925	0.394
Compound_197	NCCNCCNC(C#N)C	0.03	0.075	0.008	0.259	0.083	0.015	0.0	0.064	0.173	0.045	0.423
Compound_198	c1nc[n-]n1	0.778	0.296	0.96	0.52	0.122	0.193	0.033	0.393	0.972	0.49	0.729
Compound_199	CC1C=CN(C(=O)N1C)C	0.156	0.291	0.574	0.636	0.189	0.094	0.01	0.785	0.573	0.364	0.082
Compound_200	CCN1C(=O)C(=CC=CC=Cc2c(O)n(CC)c(=O)n(c2=O)CC)C(=O)N(C1=O)CC	0.465	0.407	0.633	0.593	0.321	0.609	0.006	0.933	0.382	0.416	0.677
Compound_201	CCCCCCCCc1ccc2c(c1)CCc1c2ccc(c1)CC(=O)CCCC	0.734	0.594	0.654	0.719	0.228	0.807	0.884	0.754	0.476	1.0	0.958
Compound_202	CC12CC3C4CCC(C3CC2O1)C4	0.953	0.677	0.013	0.468	0.657	0.277	0.454	0.369	0.528	0.997	0.796
Compound_203	COc1cc(ccc1O)CC1CO1	0.594	0.239	0.648	0.694	0.877	0.104	0.881	0.285	0.627	0.943	0.803
Compound_204	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)O	0.897	0.048	0.056	0.734	0.118	0.198	0.823	0.278	0.11	0.936	0.644
Compound_205	CCCC(CC(C)C)CO	0.858	0.091	0.514	0.521	0.056	0.043	0.885	0.079	0.433	0.623	0.57
Compound_206	Clc1ccc(c(c1)C(=O)c1ccccc1F)NCC(F)(F)F	0.715	0.504	0.961	0.635	0.825	0.631	0.812	0.416	0.6	0.535	0.967
Compound_207	CCCCCCCCCCCCCCC(OC(=O)C=C)CCCCCCCCCCCC	1.0	0.009	0.1	0.638	0.839	0.703	1.0	0.996	0.948	1.0	0.889
Compound_208	CCCCCCCCCCCCCCCCC(C(=O)NCCNC(=O)C(CCCCCCCCCCCCCCCC)O)O	0.063	0.108	0.008	0.342	0.013	0.123	0.009	0.153	0.201	0.027	0.041
Compound_209	CCCCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F)C(=O)COC(=O)CCCC	0.975	1.0	0.482	0.99	0.737	0.935	0.078	0.053	0.383	0.353	0.057
Compound_210	O=C(c1ccccc1N)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F	0.075	0.606	0.756	0.245	0.64	0.208	0.963	0.715	0.437	0.053	0.561
Compound_211	CCn1c(C)csc1=CC=Cc1oc2c([n+]1CC)cccc2	0.433	0.652	0.325	0.303	0.396	0.624	0.063	0.636	0.936	0.992	0.604
Compound_212	CC(Cc1ccc(cc1)C(C(=O)N)C)C	0.048	0.086	0.039	0.263	0.004	0.056	0.117	0.027	0.173	0.128	0.078
Compound_213	COC(=O)c1ccc(cc1)C=Nc1ccc(cc1)Cl	0.486	0.676	0.701	0.608	0.551	0.893	0.713	0.019	0.731	0.911	0.84
Compound_214	CC(COC(=O)C(Oc1ccc(cc1Cl)Cl)C)C	0.169	0.187	0.695	0.735	0.136	0.117	0.503	0.872	0.451	0.909	0.082
Compound_215	BrC(c1ccc(cc1)Cl)Br	0.88	0.145	0.793	0.677	0.329	0.505	0.998	0.969	0.735	0.999	0.3
Compound_216	CC[NH+]1C(C=CNc2ccccc2)N(c2c1cc(Cl)c(c2)Cl)CCC(S(=O)(=O)[O-])C	0.326	0.549	0.45	0.39	0.443	0.648	0.276	0.949	0.416	0.169	0.522
Compound_217	CC[n+]1c(C=CC=CNc2ccccc2)oc2c1cc(cc2)S(=O)(=O)[O-]	0.423	0.545	0.983	0.57	0.387	0.579	0.036	0.994	0.436	0.33	0.5
Compound_218	CC=CC1OC23CCC(O1)(C3(C)CC(C1C2CCC2=CC(=O)CCC12C)O)C(=O)COC(=O)c1ccncc1	0.819	0.96	0.594	0.788	0.597	0.696	0.348	0.179	0.352	0.679	0.228
Compound_219	CCCC=CCOC(OCC)C	0.859	0.082	0.458	0.543	0.333	0.277	0.997	0.979	0.582	1.0	0.928
Compound_220	CCCCc1ccc(cc1)C(=Cc1ccc(cc1)OCC)Cl	0.606	0.628	0.556	0.758	0.867	0.994	0.184	0.95	0.604	0.981	0.976
Compound_221	ClCCS(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccccc1S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O	0.698	0.469	0.934	0.573	0.779	0.67	0.749	0.793	0.409	0.611	0.359
Compound_222	ClCCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC)C	0.961	0.718	0.949	0.554	0.748	0.508	0.089	0.394	0.897	0.119	0.846
Compound_223	CCCCCCCCCCCCCCCCCC(C(C(OC(=O)C=C)(CCCCCCCCCC)CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC)(CCCCCCCCCC)CCCCCCCCCC	0.995	0.052	0.092	0.705	0.92	0.67	0.987	1.0	0.927	1.0	0.896
Compound_224	CC(CCCCCCCCCCCC(=O)O)C	0.754	0.026	0.624	0.153	0.083	0.005	0.888	0.122	0.038	0.613	0.12
Compound_225	CCCC(=O)OCC(OC(=O)CCC)C	0.84	0.019	0.213	0.721	0.14	0.028	0.983	0.074	0.43	0.97	0.865
Compound_226	Cc1ccccc1OP(=O)(S)S	0.586	0.304	0.426	0.341	0.085	0.025	0.813	0.004	0.785	0.997	0.657
Compound_227	O=C1CCC2(O1)CCCCCC2	0.882	0.408	0.112	0.59	0.278	0.104	0.866	0.952	0.236	0.986	0.67
Compound_228	[O-]C(=O)Oc1ccc(cc1CCC(=O)C1CCCC1=O)OC(=O)[O-]	0.757	0.262	0.283	0.394	0.564	0.576	0.924	0.475	0.272	0.891	0.328
Compound_229	CC(=C)C(=O)OCCOP(=O)O	0.918	0.202	0.026	0.413	0.347	0.072	0.99	0.061	0.891	0.928	0.441
Compound_230	CC=C(CCOC(=O)Cc1ccccc1)C	0.427	0.216	0.699	0.724	0.06	0.042	0.988	0.985	0.444	0.998	0.714
Compound_231	CCOC(C=CC1=C(C)CCCC1(C)C)C	1.001	0.275	0.927	0.641	0.612	0.746	0.664	0.851	0.769	0.998	0.935
Compound_232	CCC=CCCOC(=O)C=C(C)C	0.877	0.054	0.368	0.692	0.575	0.161	0.993	0.995	0.977	1.0	0.982
Compound_233	CC(=CC(=O)C)CC(C)(C)C	0.935	0.073	0.483	0.677	0.182	0.027	0.328	0.924	0.929	0.999	0.948
Compound_234	FC(c1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F)(F)F	0.92	0.679	0.847	0.769	0.995	0.979	0.98	0.964	0.524	0.964	0.975
Compound_235	FC(C(C1(F)C(F)(F)C(F)(F)C(C(C1(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(F)F	0.818	0.469	0.396	0.63	0.216	0.156	0.996	0.504	0.349	0.988	0.165
Compound_236	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N=Nc1ccccc1)CCCS(=O)(=O)[O-]	0.505	0.629	0.826	0.571	0.5	0.918	0.977	0.987	0.368	0.138	0.328
Compound_237	OC(=O)C(c1ccc2c(c1)Cc1c2cccc1)C	0.1	0.604	0.078	0.277	0.303	0.552	0.813	0.131	0.229	0.798	0.617
Compound_238	CSCCC1NC(=O)C(NC1=O)CCSC	0.026	0.334	0.219	0.305	0.12	0.025	0.0	0.288	0.251	0.052	0.147
Compound_239	OCC1OC(OC(c2cccc(c2)O)C#N)C(C(C1O)O)O	0.372	0.418	0.154	0.563	0.637	0.33	0.149	0.093	0.271	0.203	0.3
Compound_240	CCCCCCCCN(C(=S)[S-])CCCCCCCC	0.686	0.282	0.562	0.648	0.046	0.994	0.995	0.959	1.018	0.999	0.92
Compound_241	COC(=O)C(Oc1ccc2c(c1Cl)cccc2)C	0.291	0.522	0.916	0.688	0.812	0.285	0.962	0.974	0.463	0.792	0.846
Compound_242	FC(S(=O)[O-])(F)F	0.742	0.11	0.129	0.504	0.553	0.086	0.836	0.997	0.704	1.0	0.595
Compound_243	CC(=O)OCC(CC1=C(C)CCC1C(=C)C)C	0.96	0.307	0.349	0.599	0.579	0.027	0.969	0.837	0.766	0.999	0.942
Compound_244	O=C(Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-])Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)[O-]	0.746	0.506	0.996	0.696	0.749	0.709	0.929	0.991	0.447	0.014	0.344
Compound_245	CCC(CN)(O)C	0.022	0.096	0.023	0.349	0.01	0.003	0.001	0.005	0.186	0.019	0.046
Compound_246	O=C1c2ccc(cc2C(=C1c1nc2ccccc2cc1O)O)OS(=O)(=O)c1ccccc1	0.658	0.729	0.948	0.577	0.869	0.738	0.775	0.716	0.439	0.201	0.368
Compound_247	CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)O)C)C1)C	0.917	1.0	0.025	0.481	0.94	0.923	0.023	0.99	0.099	0.943	0.112
Compound_248	CCCCCCCCC(OC(=O)C=C)C	1.0	0.009	0.1	0.648	0.799	0.404	0.999	0.996	0.938	1.0	0.889
Compound_249	CSCc1cc(=O)[nH]c(=O)[nH]1	0.187	0.461	0.146	0.372	0.321	0.055	0.759	0.021	0.541	0.006	0.802
Compound_250	CC(c1ccccc1)C=NO	0.663	0.349	0.815	0.545	0.06	0.291	0.154	0.179	0.374	0.945	0.662
Compound_251	COC(=O)c1ccc(cc1N)C(=O)Nc1cc(Cl)ccc1Cl	0.794	0.644	0.964	0.568	0.519	0.647	0.979	0.159	0.56	0.835	0.553
Compound_252	O=CC1CC2CC1C1C2C=CC1	0.986	0.414	0.143	0.489	0.576	0.273	0.844	0.627	0.452	1.0	0.857
Compound_253	O=CC1CC2CC1C1C2CC=C1	0.988	0.414	0.143	0.489	0.576	0.273	0.844	0.627	0.452	1.0	0.857
Compound_254	CCC(C(C(=O)NC(C)C)(C(CC)C)C)C	0.071	0.066	0.072	0.287	0.009	0.041	0.001	0.059	0.343	0.821	0.356
Compound_255	O=C(NC(c1ccc(cc1)O)C(=O)O)Cc1ccccc1	0.006	0.606	0.024	0.314	0.172	0.332	0.569	0.077	0.176	0.228	0.05
Compound_256	Cc1cc(cn1CCCO)C	0.213	0.324	0.199	0.586	0.018	0.349	0.02	0.127	0.092	0.002	0.268
Compound_257	NCCCN(CCO)C	0.007	0.093	0.01	0.106	0.006	0.004	0.0	0.105	0.054	0.009	0.126
Compound_258	N#CCCN1CCN(CC1)c1cccc(c1)Cl	0.28	0.525	0.453	0.119	0.756	0.295	0.222	0.968	0.46	0.061	0.618
Compound_259	CCC(C(O)C)O	0.653	0.109	0.086	0.475	0.055	0.039	0.921	0.12	0.222	0.258	0.203
Compound_260	C#Cc1cccc(c1)N	0.821	0.276	0.936	0.538	0.065	0.43	0.991	0.856	0.82	0.989	0.626
Compound_261	N#CCCN(c1ccc(cc1)C=CC1=[N+](C)c2c(C1(C)C)cccc2)CC	0.499	0.737	0.037	0.659	0.866	0.51	0.968	0.971	0.781	0.118	0.664
Compound_262	CCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCOc1ccccc1C1CCCCC1	0.473	0.576	0.453	0.578	0.9	0.548	0.409	0.996	0.53	0.515	0.909
Compound_263	Cc1ccc(c(c1)N(=O)=O)S(=O)(=O)Cl	0.844	0.323	0.939	0.731	0.484	0.181	0.979	0.957	0.607	0.965	0.618
Compound_264	CC1CC(=CC(=O)C1)N	0.149	0.282	0.07	0.565	0.046	0.078	0.204	0.328	0.464	0.374	0.241
Compound_265	CCC(COC(=O)Nc1ccc(c(c1)NC(=O)Oc1ccccc1)C)(COC(=O)Nc1ccc(c(c1)NC(=O)Oc1ccccc1)C)COC(=O)Nc1ccc(c(c1)NC(=O)Oc1ccccc1)C	0.521	0.769	0.878	0.685	0.966	0.941	0.834	0.969	0.538	0.201	0.542
Compound_266	CN(CCC(=O)[O-])C	0.108	0.084	0.001	0.113	0.019	0.005	0.006	0.087	0.069	0.002	0.416
Compound_267	ClC(=O)COc1c(F)c(F)c(c(c1F)F)F	0.796	0.188	0.705	0.701	0.173	0.244	0.99	0.967	0.517	0.978	0.882
Compound_268	CCN1CCNC(=O)C1=O	0.03	0.227	0.109	0.245	0.005	0.0	0.0	0.03	0.135	0.031	0.089
Compound_269	CN1CCCC(C1)OC(=O)C(=C)C	0.326	0.397	0.002	0.138	0.134	0.016	0.014	0.104	0.526	0.102	0.116
Compound_270	CCC(OCCCC)(OCCCC)OCCCC	0.764	0.037	0.14	0.566	0.089	0.157	0.998	0.687	0.74	0.998	0.5
Compound_271	CC(Cc1ccc(cc1)C(Cl)C)C	0.669	0.151	0.592	0.631	0.385	0.567	0.973	0.977	0.745	0.994	0.178
Compound_272	CC1CC(=O)c2c(N1)cc(cc2O)O	0.356	0.541	0.672	0.376	0.616	0.337	0.166	0.37	0.357	0.123	0.208
Compound_273	CN(Cc1ccccc1N)CC(c1ccccc1)O	0.01	0.503	0.217	0.042	0.134	0.26	0.001	0.066	0.125	0.064	0.27
Compound_274	ClC(=O)C1CCNCC1	0.06	0.124	0.024	0.45	0.011	0.085	0.001	0.266	0.247	0.176	0.09
Compound_275	CCCSP(=S)(OCC)Cl	0.751	0.312	0.74	0.669	0.119	0.06	0.999	0.977	0.444	0.999	0.7
Compound_276	CCC(C(=O)SC)C	0.765	0.087	0.676	0.528	0.048	0.005	0.988	0.811	0.255	0.989	0.849
Compound_277	CCCCCCCCCCCCCCCCCCOC(=O)C(CSCCCCCCCCCCCCC)C	0.747	0.016	0.065	0.712	0.568	0.183	0.999	0.744	0.452	0.998	0.924
Compound_278	CCOC(=O)C(=C)OC	0.947	0.132	0.603	0.622	0.203	0.198	0.998	0.707	0.667	0.99	0.873
Compound_279	Cc1cc(O)[nH]c(=O)c1C(=O)C	0.256	0.495	0.313	0.376	0.331	0.521	0.337	0.153	0.625	0.009	0.427
Compound_280	[S-]C(=S)N(CO)C	0.303	0.125	0.063	0.492	0.088	0.888	0.146	0.515	0.719	0.679	0.626
Compound_281	C[Si](SCCS[Si](C)(C)C)(C)C	0.808	0.309	0.056	0.529	0.161	0.535	0.961	0.236	0.816	0.985	0.477
Compound_282	OC(CCCC(O)O)O	0.593	0.018	0.136	0.522	0.034	0.081	0.465	0.282	0.274	0.015	0.061
Compound_283	O=N(=O)c1ccc2c(c1)ncnc2C1CCN(CC1)CCCN1CCC(CC1)c1ncnc2c1ccc(c2)N(=O)=O	0.272	0.603	0.91	0.282	0.89	0.655	0.915	0.989	0.47	0.897	0.683
Compound_284	CNC(=NC)S(=O)(=O)O	0.068	0.175	0.26	0.29	0.286	0.276	0.001	0.19	0.346	0.164	0.26
Compound_285	Cc1cc(ccc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)S(=O)(=O)O	0.667	0.438	0.986	0.543	0.872	0.66	0.756	0.909	0.455	0.757	0.215
Compound_286	CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CC[N+](C)(C)C	0.919	0.61	0.884	0.769	0.635	0.698	0.88	0.928	0.511	0.026	0.711
Compound_287	CCCCCCCCCCCCCCC(CS)O	0.724	0.206	0.05	0.548	0.179	0.479	0.983	0.035	0.76	0.781	0.446
Compound_288	OC(CO)CCC=C	0.625	0.312	0.063	0.53	0.273	0.059	0.931	0.324	0.033	0.128	0.447
Compound_289	CCCN1CCCC1CN	0.032	0.362	0.008	0.09	0.016	0.04	0.0	0.046	0.414	0.277	0.166
Compound_290	Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(c(c1)C)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.635	0.393	0.997	0.631	0.814	0.672	0.757	0.881	0.428	0.318	0.282
Compound_291	ClC(S(=O)(=O)Cl)Cl	0.837	0.15	0.162	0.593	0.565	0.42	0.922	1.0	0.596	0.998	0.604
Compound_292	CC1(O)CCC2C(C1)CCCC2(C)C	0.917	0.698	0.045	0.553	0.47	0.211	0.202	0.511	0.458	0.977	0.449
Compound_293	CCC1CCC(O1)CC	0.971	0.297	0.09	0.47	0.071	0.148	0.993	0.587	0.385	0.999	0.932
Compound_294	Cc1ccc2c(c1)nn[n-]2	0.813	0.472	0.975	0.585	0.033	0.034	0.94	0.838	0.915	0.325	0.719
Compound_295	CCCC(CCN)C	0.113	0.038	0.049	0.329	0.008	0.02	0.002	0.01	0.544	0.908	0.137
Compound_296	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCC	0.848	0.003	0.251	0.736	0.174	0.127	0.998	0.649	0.35	0.998	0.912
Compound_297	S=C1NC(C(=O)N1c1ccccc1)CS(=O)(=O)[O-]	0.349	0.421	0.261	0.326	0.114	0.666	0.006	0.322	0.388	0.024	0.366
Compound_298	C=CCC(C(=O)OCC)(C(=O)OCC)CCC(C)C	0.857	0.055	0.831	0.681	0.553	0.083	0.969	0.994	0.116	1.0	0.926
Compound_299	CCCOC(=O)C(CC)C	0.71	0.013	0.777	0.638	0.081	0.01	0.982	0.255	0.389	0.976	0.869
Compound_300	Clc1ccc(cc1)N1N=C(C(C1=O)N=Nc1cc(ccc1Cl)S(=O)(=O)[O-])C	0.567	0.513	0.941	0.598	0.61	0.678	0.434	0.881	0.406	0.741	0.252
Compound_301	CCC(C(=O)OCC=C(CCC=C(C)C)C)C	0.774	0.052	0.93	0.596	0.336	0.018	0.973	0.977	0.59	1.0	0.968
Compound_302	CCCCC(CNC(=O)c1ccc(cc1)N)CC	0.17	0.306	0.119	0.266	0.018	0.544	0.011	0.02	0.78	0.571	0.156
Compound_303	CCN(S(=O)(=O)c1cc(N)ccc1C)c1ccccc1	0.336	0.409	0.594	0.513	0.286	0.729	0.39	0.292	0.276	0.088	0.178
Compound_304	CCCCC(COC(=O)NCc1cccc(c1)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC	0.754	0.544	0.494	0.689	0.21	0.859	0.203	0.885	0.647	0.06	0.583
Compound_305	CCCCCCCCOC(=O)C(CCC)C	0.871	0.012	0.698	0.688	0.075	0.014	0.996	0.559	0.651	0.997	0.905
Compound_306	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.379	0.396	0.995	0.606	0.821	0.697	0.779	0.625	0.374	0.122	0.135
Compound_307	CC(=O)C=CC1C2CCC(C1(C)C)C2	1.001	0.425	0.129	0.564	0.626	0.225	0.231	0.615	0.895	0.997	0.695
Compound_308	O=C(c1ccccc1)CCn1c(CN2CCN(CC2)CC=Cc2ccccc2)nc2c1cccc2	0.286	0.667	0.182	0.281	0.676	0.874	0.978	0.6	0.535	0.532	0.116
Compound_309	Clc1ccc(cc1)OC(C(=O)Cl)(C)C	0.595	0.223	0.199	0.669	0.053	0.254	0.081	0.496	0.353	0.751	0.283
Compound_310	OCC(COC(=O)c1ccccc1Nc1ccnc2c1cccc2SC(F)(F)F)O	0.125	0.584	0.965	0.67	0.851	0.492	0.913	0.047	0.309	0.018	0.848
Compound_311	OCCC(CCCC(OC)(C)C)C	0.871	0.09	0.036	0.429	0.131	0.072	0.92	0.468	0.175	0.117	0.707
Compound_312	OCC[N+](CCO)(C)C	0.053	0.203	0.013	0.416	0.019	0.012	0.004	0.229	0.174	0.001	0.141
Compound_313	CCOC(=O)C(=O)CC(=O)[O-]	0.682	0.031	0.269	0.42	0.033	0.117	0.996	0.188	0.45	0.835	0.969
Compound_314	CCOC(=O)C(C(=O)C)CC(=O)C	0.66	0.005	0.276	0.621	0.126	0.131	0.987	0.702	0.402	0.759	0.906
Compound_315	CCCCCCCCCCCC(=O)CCCC	0.979	0.019	0.315	0.548	0.062	0.095	1.0	0.667	0.566	1.0	0.929
Compound_316	O=CN1C2CCCCC2C2C1CCCC2	0.919	0.437	0.277	0.513	0.087	0.85	0.019	0.794	0.435	0.988	0.212
Compound_317	OCCOCC(COCCO)O	0.68	0.149	0.039	0.453	0.104	0.224	0.051	0.097	0.33	0.773	0.517
Compound_318	CCOC(=O)C(C(=O)NCCCCCCN(C(=O)NCCCCCCNC(=O)C(C(=O)OCC)C(=O)C)C(=O)NCCCCCCNC(=O)C(C(=O)OCC)C(=O)C)C(=O)C	0.072	0.111	0.186	0.28	0.207	0.441	0.007	0.134	0.413	0.229	0.185
Compound_319	[S-]C(=S)SCCCC	0.742	0.101	0.25	0.75	0.371	0.316	0.996	0.372	0.612	0.999	0.969
Compound_320	CC(=O)SCC(C(=O)Cl)C	0.76	0.129	0.162	0.694	0.285	0.117	0.999	0.993	0.219	0.939	0.973
Compound_321	CC(=O)CC(SCc1ccco1)(C)C	0.624	0.289	0.015	0.445	0.123	0.63	0.896	0.736	0.409	0.972	0.886
Compound_322	CC[N+]1=C(C)SCC1	0.055	0.563	0.487	0.546	0.055	0.053	0.053	0.177	0.569	0.803	0.618
Compound_323	COC(=O)C(=CC=Cc1ccccc1)C(=O)OC	0.917	0.484	0.962	0.74	0.178	0.368	0.94	0.993	0.938	0.91	0.792
Compound_324	OC(=O)Cc1c(F)cccc1Cl	0.182	0.126	0.172	0.332	0.422	0.05	0.998	0.039	0.333	0.644	0.113
Compound_325	CC(CN1CCCC1)O	0.069	0.242	0.048	0.089	0.012	0.021	0.006	0.035	0.096	0.357	0.081
Compound_326	CC(CCCCCCCCCCOC(=O)CCCCCC(C)C)C	0.871	0.012	0.658	0.693	0.087	0.048	0.998	0.551	0.1	0.98	0.799
Compound_327	CCCCCC(C=CC1C(O)CC(C1CC=C=CCCC(=O)OC)O)(O)C	0.838	0.695	0.039	0.637	0.899	0.712	0.723	0.961	0.371	0.93	0.796
Compound_328	OCC(CNCc1ccccc1)O	0.008	0.163	0.01	0.252	0.006	0.036	0.006	0.008	0.186	0.02	0.018
Compound_329	Clc1ccc(c(c1)Cl)C(Cn1cc[n+](c1)CCc1ccccc1)OCc1ccc(cc1Cl)Cl	0.111	0.668	0.826	0.752	0.964	0.943	0.621	0.72	0.354	0.981	0.697
Compound_330	O=C1OC(=O)NC1c1ccc(cc1)O[Si](C)(C)C	0.096	0.444	0.204	0.464	0.057	0.47	0.097	0.482	0.295	0.105	0.363
Compound_331	CCOC(C(=O)c1ccc(cc1)Cl)OCC	0.645	0.148	0.765	0.606	0.065	0.72	0.996	0.698	0.373	0.989	0.314
Compound_332	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](Cc1cccc2c1cccc2)(C)C	0.178	0.654	0.094	0.681	0.071	0.386	0.393	0.205	0.355	0.073	0.13
Compound_333	CCCC(CC=O)SC	0.839	0.046	0.076	0.45	0.078	0.315	0.998	0.366	0.578	0.99	0.911
Compound_334	OC(COc1ccccc1)COc1ccc(cc1)C(c1ccc(cc1)OCC(COc1ccccc1)O)(C)C	0.23	0.628	0.078	0.535	0.992	0.986	0.77	0.103	0.346	0.47	0.645
Compound_335	COc1cc(OC)c(cc1C(=O)CCC(=O)O)C1CCCCC1	0.652	0.494	0.26	0.334	0.802	0.814	0.991	0.045	0.5	0.216	0.126
Compound_336	CC(C1=CC=C(C2=CCC(C2=C1)(C)S(=O)(=O)[O-])C)C	0.839	0.379	0.826	0.482	0.216	0.593	0.992	0.902	0.398	0.998	0.295
Compound_337	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)C(=O)C[N+](C)(C)C)CC(C[N+](C)(C)C)O	0.465	0.585	0.228	0.471	0.446	0.859	0.052	0.143	0.255	0.095	0.316
Compound_338	CN1CCC2C(C1)c1ccccc1Sc1c2cccc1	0.072	0.59	0.03	0.113	0.563	0.356	0.007	0.009	0.181	0.006	0.146
Compound_339	CCCCCCCCCCC(C#N)C	0.997	0.127	0.17	0.532	0.376	0.08	0.844	0.914	0.836	0.999	0.941
Compound_340	CC(=CCCC1=CCCC(C1)(C)C(=O)O)C	0.834	0.182	0.451	0.299	0.349	0.047	0.706	0.82	0.11	0.856	0.409
Compound_341	CCOC(=O)C1(C)CCC=C(C1)CCC=C(C)C	0.903	0.221	0.84	0.701	0.408	0.111	0.98	0.991	0.179	0.999	0.828
Compound_342	OCC(c1ccc(cc1)C(C)C)C	0.095	0.069	0.258	0.482	0.041	0.112	0.26	0.144	0.353	0.124	0.178
Compound_343	CCCC1CC(C)CC(=O)C1	0.979	0.14	0.212	0.463	0.05	0.024	0.829	0.642	0.603	0.999	0.653
Compound_344	CNCCC(c1ccccc1)O	0.006	0.249	0.01	0.081	0.003	0.013	0.0	0.011	0.035	0.0	0.006
Compound_345	FC(C(Oc1ccccc1C)(F)F)F	0.464	0.175	0.913	0.724	0.552	0.129	0.751	0.878	0.469	0.998	0.819
Compound_346	CCCCCCCCCCCCCCCCOC(=O)C(S(=O)(=O)[O-])CC(=O)[O-]	0.627	0.02	0.159	0.537	0.089	0.272	0.965	0.905	0.419	0.929	0.3
Compound_347	CCCCOP(=S)(SSSSP(=S)(OCCCC)OCCCC)OCCCC	0.796	0.043	0.359	0.547	0.442	0.467	0.999	0.425	0.697	0.997	0.628
Compound_348	[O-]S(=O)(=O)c1ccccc1C=Cc1ccc(cc1)c1ccc(cc1)C=Cc1cnn(n1)c1ccccc1	0.773	0.443	0.652	0.582	0.835	0.642	0.977	0.91	0.453	0.036	0.249
Compound_349	c1ccc(cc1)C=Cc1c2ccccc2cc2c1cccc2	0.969	0.663	0.981	0.705	0.877	0.806	0.996	0.981	0.964	0.999	0.959
Compound_350	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.944	0.521	0.991	0.497	0.831	0.749	0.588	0.963	0.499	0.612	0.449
Compound_351	CCC(OC(=O)CCCCC(=O)OC(CC)C)C	0.666	0.031	0.201	0.565	0.059	0.027	0.972	0.092	0.285	0.996	0.828
Compound_352	NCC1CC2CC1C1C2C2CC1CC2	0.321	0.305	0.049	0.347	0.423	0.697	0.001	0.007	0.501	0.567	0.056
Compound_353	NCC1CC2CC1C1C2C2CC1C1C2C2CC1CC2	0.321	0.305	0.049	0.347	0.544	0.67	0.012	0.007	0.501	0.567	0.056
Compound_354	CSCCC(C(=O)O)NC(=O)CC	0.005	0.056	0.007	0.153	0.177	0.005	0.003	0.035	0.253	0.028	0.084
Compound_355	CCNc1ccc2c(c1)oc(=O)cc2C(F)(F)F	0.149	0.64	0.934	0.497	0.938	0.199	0.832	0.383	0.657	0.65	0.802
Compound_356	Oc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)N(C)C	0.728	0.818	0.993	0.722	0.935	0.565	0.893	0.988	0.779	0.668	0.939
Compound_357	COC(=O)C(Nc1c(C)cccc1C)C	0.321	0.34	0.957	0.405	0.114	0.003	0.005	0.515	0.483	0.107	0.358
Compound_358	CCC(N[Si](NC(CC)C)(NC(CC)C)C)C	0.145	0.077	0.309	0.556	0.027	0.155	0.003	0.778	0.769	0.422	0.185
Compound_359	CN1CCCCC1c1ccccc1	0.11	0.369	0.021	0.071	0.008	0.342	-0.0	0.037	0.511	0.003	0.023
Compound_360	CCO[Si](C(CN)C)(OCC)OCC	0.424	0.082	0.15	0.444	0.028	0.095	0.002	0.001	0.128	0.066	0.288
Compound_361	CCOC(=O)C(c1ccc(cc1)CC(C)C)C	0.3	0.108	0.38	0.582	0.058	0.048	0.729	0.184	0.146	0.607	0.35
Compound_362	CCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCOC(=O)c1ccc(cc1)C(=O)OC	0.371	0.71	0.92	0.668	0.796	0.304	0.738	0.784	0.66	0.476	0.828
Compound_363	C=CC[n+]1cccc(c1)C(=O)N	0.17	0.201	0.27	0.5	0.008	0.072	0.001	0.687	0.041	0.148	0.301
Compound_364	O=CCCC=CCCC=O	0.819	0.107	0.252	0.591	0.26	0.314	1.0	0.966	0.859	1.0	0.927
Compound_365	O=C1c2ccccc2S(=O)(=O)N1CCCS(=O)(=O)[O-]	0.263	0.553	0.352	0.388	0.065	0.737	0.204	0.224	0.386	0.026	0.424
Compound_366	CCCCC(=O)OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CCC1=CC(=O)C=CC21C)F)(C)C	0.944	1.0	0.082	1.0	0.907	0.919	0.763	0.048	0.4	0.629	0.176
Compound_367	N1CCN(CC1)c1ccc(cc1)Oc1ccccc1	0.132	0.446	0.029	0.272	0.636	0.804	0.005	0.223	0.517	0.006	0.288
Compound_368	OCCCNc1ccc(cc1N)Cl	0.389	0.456	0.921	0.43	0.322	0.15	0.002	0.611	0.223	0.008	0.506
Compound_369	ClCCCn1c(=O)n(c2c1cccc2)C(=C)C	0.629	0.567	0.235	0.606	0.181	0.254	0.117	0.961	0.095	0.043	0.519
Compound_370	COCCOc1ccccc1N(=O)=O	0.603	0.403	0.836	0.659	0.716	0.66	0.992	0.918	0.547	0.975	0.744
Compound_371	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)Nc1cccc(c1)S(=O)(=O)[O-]	0.944	0.521	0.991	0.516	0.874	0.719	0.588	0.962	0.501	0.612	0.449
Compound_372	C=CC1=NC(CCO1)(C)C	0.741	0.295	0.123	0.758	0.365	0.437	0.874	0.992	0.639	0.004	0.351
Compound_373	CC(COC(=O)C1CCCCC1)C	0.802	0.059	0.125	0.636	0.062	0.016	0.985	0.724	0.458	0.974	0.222
Compound_374	CCCCCCC=CCCCCO	0.933	0.078	0.123	0.558	0.24	0.074	0.953	0.632	0.223	0.947	0.622
Compound_375	CC1CCC(=C(C1=O)C)N	0.148	0.327	0.12	0.453	0.024	0.124	0.166	0.057	0.511	0.055	0.405
Compound_376	O=CC(CCc1ccccc1)C	0.61	0.122	0.308	0.514	0.035	0.148	0.993	0.63	0.637	0.925	0.276
Compound_377	COc1c(C(CCc2ccc(cc2)O)O)c(OCCN2CCCCC2)c(c2c1cco2)OC	0.274	0.686	0.69	0.355	0.194	0.71	0.434	0.128	0.266	0.337	0.335
Compound_378	COc1cc(C)c(cc1C1(OC(=O)c2c1cccc2)c1ccc(cc1O)N(CC)CC)Nc1ccccc1	0.679	0.807	0.994	0.561	0.991	0.803	0.999	0.901	0.455	0.35	0.97
Compound_379	CCCCCCCCCCCCc1ccccc1Oc1cccc(c1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.566	0.675	0.29	0.453	0.416	0.652	0.688	0.977	0.479	0.931	0.25
Compound_380	CC(=O)OCC=C(CCC1OC1(C)C)C	0.961	0.35	0.23	0.636	0.75	0.12	0.803	0.992	0.756	1.0	0.864
Compound_381	ClCCCCOC1CCCCO1	0.838	0.154	0.186	0.684	0.253	0.28	0.995	0.994	0.058	0.99	0.721
Compound_382	CCCCC(C(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C)CC	0.946	0.96	0.307	0.729	0.951	0.879	0.013	0.881	0.134	1.0	0.387
Compound_383	OCC1OC(CC1OC(=O)c1ccccc1)n1cnc2c1ncnc2NC(=O)c1ccccc1	0.41	0.623	0.618	0.56	0.368	0.815	0.941	0.314	0.573	0.304	0.875
Compound_384	CC(COC(=O)CCCOc1ccc(cc1Cl)Cl)C	0.659	0.203	0.634	0.767	0.272	0.282	0.622	0.935	0.455	0.997	0.196
Compound_385	CCCCC(C(=O)NCC)(C(C)C)C	0.104	0.081	0.131	0.375	0.007	0.022	0.001	0.172	0.399	0.602	0.171
Compound_386	ClCCCCc1ccc(cc1)F	0.92	0.128	0.529	0.655	0.404	0.315	0.999	0.875	0.192	0.996	0.234
Compound_387	CC1C=CP(=O)(C1)c1ccccc1	0.352	0.423	0.305	0.653	0.677	0.209	0.988	0.874	0.851	0.98	0.516
Compound_388	OCC(CSCC(=O)OCCCCCC(C)C)O	0.591	0.253	0.155	0.643	0.449	0.076	0.716	0.095	0.428	0.64	0.095
Compound_389	CCCCCCNCCO	0.016	0.111	0.012	0.346	0.016	0.019	0.0	0.098	0.32	0.789	0.087
Compound_390	CC=C(C#CC(CC)(O)C)C	0.774	0.186	0.332	0.593	0.197	0.654	0.049	0.952	0.48	0.941	0.77
Compound_391	Cc1cccc2c1cncc2	0.569	0.583	0.918	0.587	0.023	0.185	0.003	0.491	0.905	0.911	0.836
Compound_392	[O-]C(=O)CCC(C(=O)OCC)N	0.027	0.028	0.045	0.322	0.041	0.009	0.003	0.013	0.265	0.124	0.23
Compound_393	CCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(cc1S(=O)(=O)[O-])OC	0.593	0.589	0.586	0.442	0.567	0.682	0.251	0.985	0.379	0.467	0.374
Compound_394	Clc1ccc(cc1C(=O)C#N)Cl	0.893	0.145	0.811	0.683	0.726	0.471	0.989	0.98	0.798	0.989	0.968
Compound_395	CNC(=N)NC(=[NH+]c1c(C)cccc1C)O	0.2	0.322	0.103	0.327	0.088	0.607	0.001	0.013	0.57	0.077	0.374
Compound_396	COC=[N+]1CCCCCC1	0.453	0.289	0.286	0.563	0.112	0.382	0.006	0.574	0.301	0.412	0.379
Compound_397	Oc1cc(Cl)c2c(c1)C(C)(C)CC2	0.793	0.526	0.739	0.643	0.948	0.599	0.633	0.776	0.68	0.555	0.926
Compound_398	Oc1cc(C)c2c(c1)C(C)(C)CC2	0.781	0.483	0.802	0.609	0.731	0.887	0.072	0.675	0.792	0.829	0.699
Compound_399	OCC(NC(=O)C1(CCCCC1C)C(C)C)(C)C	0.086	0.259	0.063	0.367	0.029	0.131	0.023	0.088	0.339	0.001	0.028
Compound_400	CCC(c1ccc(c(c1)N(=O)=O)O)C#N	0.875	0.149	0.131	0.53	0.925	0.677	0.994	0.99	0.549	0.95	0.937
Compound_401	N#CCCc1ccc2c(c1)nc(o2)c1ccc(cc1)Cl	0.278	0.648	0.655	0.705	0.768	0.632	0.808	0.98	0.704	0.667	0.953
Compound_402	[O-]C(=O)CCc1ccc2c(c1)nc(o2)c1ccc(cc1)Cl	0.259	0.582	0.973	0.679	0.789	0.61	0.941	0.573	0.386	0.174	0.764
Compound_403	Clc1ccc(cc1)C(=O)Nc1cc(ccc1O)C(C(=O)O)C	0.477	0.664	0.048	0.587	0.769	0.652	0.966	0.054	0.301	0.976	0.455
Compound_404	O=COC1CC2(C(C1C1=CC(=O)OC1)(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O	0.94	0.99	0.006	0.765	0.945	0.739	0.92	0.952	0.937	0.281	0.989
Compound_405	[O-]S(=O)(=O)c1ccc(cc1)c1ccnc2c1ccc1c2nccc1c1ccc(cc1)S(=O)(=O)[O-]	0.756	0.425	0.942	0.618	0.74	0.732	0.973	0.98	0.392	0.819	0.253
Compound_406	OP(=O)(CCC(P(=O)(O)O)(P(=O)(O)O)O)O	0.221	0.09	0.007	0.308	0.544	0.248	0.325	0.007	0.533	0.01	0.086
Compound_407	COCCN1CCCC1=O	0.095	0.372	0.377	0.521	0.017	0.025	0.125	0.334	0.315	0.301	0.198
Compound_408	Oc1cc(c(c(c1)S(=O)(=O)[O-])O)S(=O)(=O)[O-]	0.799	0.402	0.614	0.423	0.456	0.632	0.426	0.688	0.392	0.726	0.079
Compound_409	CCCC[Sn]=O	0.821	0.19	0.268	0.536	0.718	0.858	0.992	0.966	0.903	0.998	0.68
Compound_410	[O-]C(=O)c1ccncc1S(=O)(=O)[O-]	0.237	0.378	0.618	0.406	0.094	0.237	0.321	0.379	0.479	0.16	0.126
Compound_411	CC(=CC1=C(C)CCCC1(C)C)C(O)C	0.946	0.229	0.345	0.676	0.5	0.553	0.325	0.972	0.757	0.979	0.866
Compound_412	CC1=NN(C(=O)C1=Cc1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O	0.621	0.569	0.861	0.43	0.788	0.645	0.035	0.82	0.4	0.261	0.272
Compound_413	[O-]C(CC(C)(C)[O-])C	0.872	0.028	0.044	0.555	0.021	0.01	0.878	0.879	0.463	0.864	0.903
Compound_414	CC[N+](OC(=O)c1ccc(cc1)N)(CC)CC	0.082	0.441	0.84	0.604	0.056	0.581	0.005	0.07	0.604	0.009	0.49
Compound_415	Fc1ccc(cc1)C(=O)CCCN1CCN2C(C1)Cc1c(C2)[nH]c2c1cccc2	0.436	0.614	0.743	0.111	0.715	0.712	0.601	0.738	0.139	0.478	0.136
Compound_416	CC(NS(=O)(=O)O)C	0.134	0.123	0.079	0.287	0.094	0.186	0.001	0.283	0.05	0.141	0.369
Compound_417	COc1cccc2c1c(=O)cc(o2)c1ccccc1	0.851	0.885	0.988	0.827	0.51	0.759	0.991	0.954	0.931	0.101	0.961
Compound_418	CCSCS(=O)CC	0.675	0.124	0.424	0.537	0.259	0.182	0.909	0.085	0.392	1.0	0.64
Compound_419	N#CC(c1ccccn1)(c1ccc(cc1)Cl)CCN(C)C	0.091	0.497	0.007	0.217	0.456	0.571	0.011	0.071	0.46	0.002	0.535
Compound_420	FC(C(c1ccccc1)NC1=NCCO1)(F)F	0.204	0.464	0.252	0.509	0.043	0.57	0.503	0.444	0.289	0.008	0.358
Compound_421	O=C1OC(=O)c2c1c1c3ccccc3sc1c1c2c2ccccc2s1	0.867	0.408	0.981	0.565	0.741	0.654	0.999	0.806	0.628	0.082	0.591
Compound_422	O=C1OC(=O)c2c1c1sc3c(c1c1c2c2ccccc2s1)cccc3	0.782	0.408	0.986	0.545	0.651	0.673	0.999	0.935	0.481	0.082	0.591
Compound_423	CC(CC(C1(C)C=Nc2c1cccc2)C1(C)C=Nc2c1cccc2)CCCC(O)(C)C	0.485	0.707	0.32	0.58	0.409	0.707	0.845	0.799	0.251	0.805	0.653
Compound_424	CCC(c1ccccn1)(O)C	0.043	0.193	0.282	0.503	0.048	0.181	0.001	0.801	0.397	0.01	0.24
Compound_425	ClC(=O)c1ncn2c1c(=O)n1c(c2=O)c(nc1)C(=O)Cl	0.494	0.497	0.147	0.511	0.239	0.557	0.021	0.897	0.807	0.772	0.904
Compound_426	OS(=O)(=O)C1CCCc2c1cccc2	0.478	0.36	0.27	0.321	0.241	0.489	0.983	0.139	0.381	0.889	0.134
Compound_427	C[Si](CCC12CC3CC(C2)CC(C1)C3)(Cl)Cl	0.99	0.537	0.454	0.586	0.734	0.412	0.964	0.909	0.077	0.991	0.683
Compound_428	CCC(=NO[Si](ON=C(CC)C)(C)C)C	0.764	0.145	0.226	0.534	0.127	0.169	0.962	0.449	0.568	0.359	0.873
Compound_429	COC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1C(O)CC(OC1C)OC1CCC2(C(C1)CCC1C2CC(OC(=O)C)C2(C1(O)CCC2C1=CC(=O)OC1)C)C	0.948	0.99	0.002	0.724	0.986	0.947	0.954	0.991	0.959	0.244	0.993
Compound_430	CSC(=S)C=c1sc2c(n1C)cccc2	0.361	0.623	0.762	0.568	0.571	0.382	0.84	0.792	0.474	0.95	0.467
Compound_431	CO[Si](CC(OC(=O)C(=C)C)C)(OC)OC	0.933	0.129	0.071	0.541	0.469	0.139	0.988	0.735	0.876	0.968	0.733
Compound_432	O=C(C(=C)C)OC1CCC(CC1)OC(=O)C(=C)C	0.982	0.438	0.043	0.528	0.482	0.172	0.978	0.78	0.764	0.998	0.745
Compound_433	CCCCCCCCCCCCCCCCCC1N(CCO)C=C[NH+]1CC	0.12	0.457	0.061	0.192	0.119	0.248	0.034	0.27	0.373	0.82	0.411
Compound_434	O=C(C(=C)C)OCC1CCC(CC1)COC(=O)C(=C)C	0.98	0.328	0.059	0.641	0.611	0.099	0.993	0.762	0.811	1.0	0.894
Compound_435	COCC1C2C=CC1C(=O)C2	0.85	0.393	0.099	0.606	0.512	0.108	0.812	0.907	0.234	0.995	0.72
Compound_436	N#CCCN(c1ccc(cc1)N=Nc1sc2c(n1)cc(c(c2)Cl)Cl)C	0.805	0.673	0.997	0.594	0.694	0.681	0.817	0.995	0.728	0.274	0.572
Compound_437	[O-]CCCCCCCC[O-]	0.984	0.049	0.274	0.586	0.117	0.123	0.996	0.893	0.466	0.995	0.941
Compound_438	OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)NC(=O)C	0.46	0.747	0.164	0.496	0.172	0.299	0.012	0.463	0.38	0.185	0.332
Compound_439	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1cccc(c1C)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	0.733	0.494	0.915	0.693	0.761	0.797	0.398	0.989	0.611	0.128	0.57
Compound_440	CC(=C)C(=O)OC1C=CC2C1C1C=CC2C1	0.927	0.487	0.119	0.561	0.899	0.181	0.83	0.997	0.498	0.997	0.691
Compound_441	CCCCCCCCCCCC(Br)C	0.989	0.138	0.396	0.694	0.329	0.047	0.996	0.997	0.967	1.0	0.905
Compound_442	ClCCCC(CNC(=O)C)Cl	0.088	0.109	0.065	0.357	0.11	0.085	0.007	0.972	0.22	0.337	0.485
Compound_443	C=CC(=O)Cc1c(C)cc(c(c1C)C)OC	0.363	0.383	0.926	0.699	0.139	0.831	0.064	0.937	0.882	0.957	0.592
Compound_444	N#CC(=Cc1ccc(cc1)N(C)C)C(=O)OCC[n+]1ccccc1	0.71	0.588	0.604	0.702	0.543	0.36	0.178	0.992	0.621	0.011	0.779
Compound_445	CCC=CC(Cc1ccccc1)(C=O)CC	0.735	0.231	0.468	0.658	0.072	0.303	0.984	0.56	0.809	1.0	0.815
Compound_446	NCCC(CN)CC	0.09	0.014	0.04	0.375	0.008	0.008	0.001	0.006	0.404	0.721	0.084
Compound_447	COC1CCC(O1)(OC)C(OC)OC	0.868	0.249	0.186	0.448	0.109	0.169	0.996	0.821	0.404	0.141	0.837
Compound_448	N#[N+]c1ccc(cc1)N=Nc1cc(ccc1Cl)S(=O)(=O)O	0.88	0.465	1.0	0.564	0.664	0.668	0.923	0.585	0.447	0.933	0.137
Compound_449	CS(=O)(=O)Nc1ccccc1Oc1ccccc1	0.207	0.607	0.625	0.456	0.187	0.534	0.991	0.224	0.427	0.555	0.825
Compound_450	Cc1cc(O)n2c(n1)nc(n2)C(=O)O	0.642	0.395	0.067	0.327	0.535	0.613	0.013	0.077	0.135	0.191	0.485
Compound_451	CC(=O)C(S)C	0.697	0.167	0.058	0.479	0.065	0.082	0.988	0.046	0.701	0.991	0.855
Compound_452	OS(=O)(=O)c1cc(c2ccccc2)c2c(n1)c1nccc(c1cc2)c1ccccc1	0.623	0.444	0.929	0.569	0.656	0.693	0.881	0.888	0.539	0.538	0.252
Compound_453	CCSc1sc2c([n+]1CC)c1ccccc1cc2	0.908	0.591	0.95	0.686	0.642	0.73	0.958	0.868	0.517	0.994	0.623
Compound_454	CCCC(N)C	0.125	0.034	0.091	0.4	0.011	0.02	0.001	0.017	0.669	0.781	0.106
Compound_455	CCCCC(Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cccc1)CC	0.951	0.738	0.552	0.692	0.89	0.958	0.671	0.953	0.901	0.787	0.898
Compound_456	CC(CCCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)C(OC(=O)C)CC(C2)OC(=O)C)C)C	0.908	1.0	0.906	0.695	0.959	0.903	0.056	0.99	0.351	0.996	0.18
Compound_457	NC(=O)c1ccc[n+](c1)CCCS(=O)(=O)[O-]	0.139	0.392	0.033	0.287	0.013	0.202	0.001	0.053	0.329	0.011	0.412
Compound_458	CCOC(=O)C(c1cscc1)C(=O)OCC	0.646	0.295	0.529	0.618	0.25	0.469	0.933	0.031	0.517	0.436	0.833
Compound_459	Fc1ccc(c(c1F)N(=O)=O)F	0.999	0.213	0.97	0.592	0.24	0.22	0.999	0.993	0.692	0.999	0.905
Compound_460	Clc1ccc(c(c1Cl)Br)O	0.961	0.146	0.93	0.653	0.673	0.653	0.811	0.977	0.833	0.997	0.972
Compound_461	CCC=CCOC(=O)C	0.92	0.033	0.16	0.584	0.412	0.06	0.999	0.979	0.941	0.998	0.955
Compound_462	CCC=CCOC(=O)CCC	0.886	0.014	0.347	0.597	0.541	0.056	0.998	0.976	0.524	1.0	0.929
Compound_463	CCOC(=O)C(=NNc1ccccc1)CCCCC(=O)O	0.443	0.439	0.607	0.386	0.26	0.483	0.472	0.169	0.35	0.25	0.433
Compound_464	CCCCCCC(CC#N)C	0.997	0.098	0.082	0.477	0.381	0.084	0.844	0.81	0.806	0.99	0.936
Compound_465	N#CCC1=CCC(CC1)CC(C)C	0.997	0.236	0.9	0.562	0.62	0.103	0.748	0.974	0.725	0.793	0.817
Compound_466	O=C(Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-])Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.866	0.486	1.0	0.6	0.739	0.775	0.724	0.992	0.47	0.01	0.287
Compound_467	CCCCCCCCCCCCCC(SCC(=O)[O-])O	0.738	0.089	0.04	0.355	0.526	0.099	0.992	0.85	0.529	0.733	0.441
Compound_468	COC(=O)c1cc(N)c(cc1OC)N	0.238	0.312	0.977	0.549	0.385	0.216	0.324	0.03	0.483	0.067	0.5
Compound_469	CC(=O)C1C(=CCC2C1C2(C)C)C	0.986	0.303	0.21	0.6	0.357	0.058	0.095	0.903	0.462	0.999	0.862
Compound_470	CC(CC#N)Cl	0.945	0.206	0.246	0.655	0.425	0.093	0.995	0.989	0.627	0.969	0.95
Compound_471	O=CCC1C(C)CCC2C1C(C)CCC2(C)C	0.972	0.394	0.275	0.57	0.282	0.586	0.829	0.513	0.454	0.999	0.617
Compound_472	ClCc1nncn1c1ccc(cc1C(=O)c1ccccc1)Cl	0.407	0.609	0.653	0.725	0.578	0.773	0.989	0.927	0.809	0.017	0.711
Compound_473	CCOc1cnccn1	0.671	0.185	0.446	0.543	0.103	0.072	0.002	0.069	0.461	0.41	0.65
Compound_474	Nc1ccc(c(c1)N)N=Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.82	0.426	0.998	0.654	0.733	0.709	0.482	0.997	0.442	0.234	0.181
Compound_475	OCC(CNC1CCCCC1)O	0.015	0.272	0.003	0.166	0.055	0.061	0.0	0.006	0.218	0.021	0.068
Compound_476	O=C(C=Cc1ccc(cc1)C)C=Cc1ccc(cc1)N(C)C	0.816	0.689	0.968	0.732	0.594	0.966	0.99	0.709	0.921	0.973	0.902
Compound_477	CCCCCCOc1ccc(cc1)N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C	0.518	0.727	0.987	0.557	0.529	0.65	0.021	0.984	0.405	0.229	0.36
Compound_478	COC(=O)C1OC1c1ccccc1	0.348	0.291	0.795	0.549	0.153	0.054	0.776	0.745	0.331	0.406	0.209
Compound_479	CC[n+]1c(C=C(C=c2sc3c(n2CC)cc(cc3)C)C)sc2c1cc(C)cc2	0.592	0.688	0.928	0.669	0.51	0.655	0.586	0.967	0.779	0.986	0.744
Compound_480	CCCCCCCCC=CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC=CCCCCCCCC	0.958	0.078	0.461	0.741	0.585	0.147	0.998	0.969	0.371	1.0	0.943
Compound_481	CCC=CCCC(=O)O	0.434	0.029	0.17	0.115	0.207	0.002	0.99	0.084	0.28	0.993	0.348
Compound_482	CCNC(=O)C1(CCCCC1C)C(C)C	0.244	0.184	0.157	0.333	0.015	0.045	0.002	0.14	0.399	0.458	0.074
Compound_483	CCNC(=O)C1(CCCCC1)C(CC)C	0.216	0.153	0.065	0.257	0.012	0.048	0.002	0.114	0.414	0.471	0.097
Compound_484	COc1cc(N)c(cc1C(=O)O)N(=O)=O	0.552	0.225	0.362	0.283	0.671	0.239	0.337	0.897	0.432	0.696	0.837
Compound_485	S=C(SCC(=O)N)OCC(=O)[O-]	0.15	0.072	0.022	0.161	0.031	0.087	0.272	0.046	0.318	0.882	0.604
Compound_486	CCC(=Cc1sc2c(n1)cc(cc2)Cl)C=c1sc2c(n1CC)cc(cc2)Cl	0.652	0.702	0.994	0.522	0.628	0.876	0.928	0.967	0.855	0.928	0.551
Compound_487	CCOC(=O)C1CCN(CC1=O)C(=O)OC	0.143	0.42	0.34	0.588	0.056	0.106	0.116	0.772	0.358	0.304	0.269
Compound_488	CCC(c1ccc(cc1CCl)N(=O)=O)C	0.93	0.216	0.385	0.745	0.753	0.331	0.999	0.991	0.88	0.996	0.937
Compound_489	ICCCC(c1ccc(cc1)F)c1ccc(cc1)F	0.861	0.458	0.487	0.574	0.67	0.308	0.99	0.951	0.876	0.988	0.534
Compound_490	CCCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)N	0.372	0.185	0.18	0.542	0.022	0.092	0.381	0.041	0.593	0.426	0.065
Compound_491	CCCCCCCCCCCCCCOC(=O)C(C(CC)C)N	0.162	0.062	0.04	0.519	0.054	0.031	0.377	0.027	0.53	0.569	0.204
Compound_492	CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)OCC)CCCNC(=N)N	0.147	0.139	0.134	0.339	0.052	0.406	0.171	0.038	0.386	0.037	0.048
Compound_493	ClC(=O)c1cscc1	0.772	0.445	0.684	0.69	0.241	0.366	1.0	0.858	0.828	0.997	0.896
Compound_494	CCN(CCN1C(=O)COc2c1cc(Cl)cc2)CC	0.439	0.659	0.665	0.254	0.103	0.265	0.2	0.733	0.411	0.928	0.257
Compound_495	CC(=O)OC1CC2(C(C1C1=CC(=O)OC1)(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)O)O	0.941	0.99	0.003	0.732	0.953	0.74	0.92	0.911	0.955	0.281	0.989
Compound_496	CCNc1nc(NC#N)nc(n1)Cl	0.346	0.203	0.716	0.437	0.022	0.025	0.0	0.124	0.778	0.113	0.326
Compound_497	Clc1cc(c(c(c1Cl)Cl)Cl)c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.982	0.389	0.992	0.755	0.767	0.766	0.995	0.957	0.865	0.995	0.816
Compound_498	SN1CN=CC=C1	0.111	0.334	0.823	0.621	0.364	0.068	0.162	0.952	0.466	0.197	0.403
Compound_499	COC(c1ccc(cc1)C(OC)OC)OC	0.539	0.11	0.716	0.547	0.032	0.377	0.994	0.164	0.853	0.847	0.184
Compound_500	Fc1ccc(cc1)C(=O)c1ccc(c(c1)C)F	0.945	0.412	0.772	0.649	0.162	0.518	0.603	0.288	0.71	0.997	0.863
Compound_501	CCCCCCCCCCCCOC(=O)C(N)C	0.324	0.062	0.052	0.548	0.06	0.009	0.004	0.039	0.548	0.78	0.305
Compound_502	CCNC(=O)C(C(C)C)(CC(C)C)C	0.051	0.086	0.405	0.314	0.008	0.019	0.001	0.073	0.348	0.849	0.218
Compound_503	CCNC(=O)C(C(CC)C)(C(CC)C)C	0.071	0.068	0.049	0.231	0.008	0.023	0.001	0.062	0.414	0.786	0.311
Compound_504	CCCCCCC(C(=O)OCC)(C)C	0.876	0.013	0.449	0.668	0.105	0.032	0.989	0.822	0.175	0.993	0.83
Compound_505	COc1ccc(c2c1C(=O)CC(S2)CC(=O)O)Cl	0.534	0.429	0.425	0.45	0.458	0.631	0.397	0.069	0.215	0.183	0.289
Compound_506	Clc1ccc(cc1Nc1c(cc(cc1C(F)(F)F)N(=O)=O)N(=O)=O)C(F)(F)F	0.884	0.685	0.888	0.678	0.91	0.542	0.948	0.979	0.627	0.994	0.965
Compound_507	ON=C(C(=NNc1ccc(cc1)N(=O)=O)C)C	0.91	0.217	0.927	0.597	0.313	0.811	0.934	0.871	0.408	0.711	0.933
Compound_508	CCN(CC[N+](CCOC(=O)C(=C)C)(C)C)CC	0.097	0.261	0.002	0.357	0.257	0.007	0.002	0.075	0.453	0.347	0.464
Compound_509	N#Cc1c(C)cc(n(c1=O)CCCN(C)C)O	0.291	0.469	0.006	0.252	0.663	0.238	0.002	0.041	0.419	0.002	0.318
Compound_510	OC(CN(Cc1cccc(c1)CN(CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)COC(=O)C(=C)C	0.112	0.419	0.042	0.244	0.11	0.633	0.199	0.148	0.555	0.451	0.385
Compound_511	CCCCCCCC1CC(OC1=O)C	0.872	0.434	0.12	0.548	0.09	0.047	0.987	0.409	0.556	0.998	0.717
Compound_512	COC(=O)NCOC=N	0.186	0.119	0.384	0.37	0.128	0.022	0.003	0.594	0.851	0.01	0.448
Compound_513	OCCOCCOCCOCCOC(=O)C(CCCC)CC	0.802	0.057	0.064	0.656	0.111	0.223	0.894	0.498	0.226	0.792	0.333
Compound_514	Cc1cc(C)c(cc1C(c1ccccc1)C)C(c1ccccc1)C	0.697	0.399	0.75	0.523	0.735	0.738	0.982	0.601	0.828	0.999	0.829
Compound_515	N#Cc1[nH]nnc1C#N	0.722	0.334	0.507	0.481	0.702	0.516	0.283	0.719	0.953	0.34	0.856
Compound_516	OCCOCCOCCOCCOCCOc1ccc(cc1)CCCCCC(C)C	0.48	0.315	0.649	0.582	0.572	0.896	0.951	0.959	0.127	0.704	0.155
Compound_517	CC(c1c(Cl)cccc1Cl)O	0.491	0.07	0.694	0.546	0.587	0.271	0.82	0.225	0.208	0.982	0.652
Compound_518	O=C(c1ccccc1)OCC1CC2CC1CC2	0.842	0.443	0.096	0.496	0.294	0.489	0.923	0.008	0.632	0.996	0.817
Compound_519	CC(CC=CC(=CC(=O)O)C)CCCC(C)C	0.947	0.014	0.643	0.428	0.737	0.278	0.836	0.666	0.302	0.984	0.879
Compound_520	OC(=O)C1CCC(=O)N1C(=O)OC(C)(C)C	0.012	0.371	0.007	0.207	0.074	0.133	0.222	0.38	0.277	0.037	0.136
Compound_521	CCCCCCCCC=CCCCCCCC(C(=O)OCCCC)OS(=O)(=O)O	0.966	0.106	0.022	0.421	0.356	0.363	0.994	0.976	0.383	0.822	0.334
Compound_522	CC(C(SSSSSC(C(C(C)(C)C)C)(C)C)(C)C)C(C)(C)C	0.912	0.056	0.044	0.484	0.5	0.605	0.989	0.246	0.821	0.999	0.663
Compound_523	Clc1cc(Cl)c2c(c1)c1cc(ccc1c(c2)C(=O)O)C(F)(F)F	0.748	0.399	0.545	0.465	0.985	0.8	0.998	0.99	0.625	0.896	0.938
Compound_524	CCCCCCCCCc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1	0.723	0.668	0.79	0.649	0.832	0.273	0.968	0.967	0.853	0.998	0.835
Compound_525	CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc2c1[nH]cc2C1(OC(=O)c2c3c1cccc3ccc2)c1c[nH]c2c1cccc2C(=O)O	0.672	0.699	0.307	0.4	0.64	0.68	0.991	0.494	0.403	0.713	0.482
Compound_526	CCC(OC(COc1ccccc1)C)O	0.138	0.243	0.212	0.569	0.191	0.307	0.488	0.618	0.487	0.441	0.082
Compound_527	CC(C(C=CC(C1CCC2C1(C)CCC1C2CCC2=CC(CCC12C)O)C)C)C	0.971	0.96	0.093	0.733	0.953	0.939	0.013	0.916	0.286	0.994	0.573
Compound_528	Cc1cc(ccc1N=Nc1ccc(cc1)NC1=NC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)NC1=NC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl	0.843	0.715	0.986	0.612	0.688	0.682	0.992	0.896	0.473	0.888	0.559
Compound_529	[O-]C(=O)CS(=O)CC(=O)[O-]	0.586	0.08	0.192	0.318	0.071	0.013	0.471	0.611	0.555	0.902	0.729
Compound_530	[O-]CCCCCC(C)C	0.957	0.058	0.726	0.575	0.041	0.016	0.984	0.55	0.088	0.982	0.951
Compound_531	CCN(CCCNc1nccc2c1cc1c3cnccc3[nH]c1c2C)CC	0.292	0.48	0.079	0.303	0.646	0.683	0.981	0.426	0.581	0.868	0.164
Compound_532	CON=C(c1csc(n1)N)C(=O)OC	0.311	0.415	0.461	0.512	0.042	0.472	0.418	0.827	0.603	0.202	0.56
Compound_533	CON=C(c1csc(n1)NC(=O)CCl)C(=O)OC	0.388	0.444	0.583	0.499	0.09	0.568	0.762	0.996	0.528	0.46	0.571
Compound_534	OC(C(=O)O)CC(=O)c1ccccc1	0.626	0.149	0.156	0.204	0.07	0.178	0.742	0.362	0.265	0.005	0.025
Compound_535	CCOC(=O)C1CN(CC)c2c(C1=O)cnc(n2)OC	0.364	0.686	0.454	0.543	0.044	0.298	0.011	0.434	0.317	0.811	0.684
Compound_536	C=CCCCCCCCCC(=O)NCCOC(=O)C(S(=O)(=O)[O-])CC(=O)[O-]	0.101	0.13	0.008	0.329	0.202	0.297	0.121	0.95	0.408	0.696	0.47
Compound_537	OCCOCCOCC[NH+]1CC[NH+](CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.037	0.335	0.136	0.422	0.251	0.839	0.01	0.072	0.306	0.042	0.428
Compound_538	CCOC(=O)C1CC2(OC1=O)CCC1C2(C)CCC2C1C=CC1=CC(=O)CCC21C	0.98	0.99	0.071	0.942	0.962	0.939	0.914	0.956	0.287	0.997	0.772
Compound_539	CC(=O)OCC1CCC(=CC1)CCC=C(C)C	0.944	0.254	0.485	0.718	0.386	0.064	0.955	0.923	0.844	0.998	0.833
Compound_540	Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-]	0.844	0.413	0.998	0.615	0.75	0.744	0.631	0.997	0.44	0.472	0.438
Compound_541	CCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCC=CCCCCCCCC	0.575	0.056	0.055	0.372	0.063	0.251	0.625	0.655	0.437	0.933	0.2
Compound_542	O=C1CCC(N1)C(=O)NNC(=O)c1ccccc1O	0.173	0.424	0.176	0.479	0.091	0.657	0.016	0.157	0.456	0.05	0.251
Compound_543	CCCCC1C(=O)CCC1C(=O)OC	0.894	0.359	0.213	0.508	0.009	0.027	0.636	0.49	0.537	0.947	0.794
Compound_544	CC(CC1NC(=O)OC1=O)C	0.02	0.192	0.743	0.374	0.03	0.01	0.011	0.711	0.306	0.095	0.084
Compound_545	CCCCC(CS(=O)(=O)[O-])CC	0.842	0.105	0.196	0.381	0.054	0.062	0.994	0.796	0.427	0.997	0.268
Compound_546	C=CC(C1=CCC(CC1)CO)C(C)C	0.904	0.294	0.2	0.629	0.258	0.091	0.122	0.714	0.273	0.198	0.756
Compound_547	CC(=O)CC(C1=C(C)CCCC1(C)C)S	0.861	0.242	0.108	0.521	0.228	0.257	0.93	0.565	0.639	0.989	0.651
Compound_548	OCC(C(c1ccc(cc1)N(=O)=O)O)N=Cc1ccccc1	0.544	0.611	0.486	0.401	0.613	0.586	0.119	0.219	0.367	0.247	0.649
Compound_549	C=CC(OC(=O)C)(CC=CC(=C)C)C	0.794	0.024	0.325	0.67	0.51	0.112	0.736	1.0	0.895	0.996	0.913
Compound_550	Cc1sc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)C	0.586	0.587	0.543	0.49	0.438	0.769	0.827	0.837	0.371	0.067	0.427
Compound_551	CCCC[Sn](SC(C(=O)OCCCC)CC(=O)OCCCC)(SC(C(=O)OCCCC)CC(=O)OCCCC)SC(C(=O)OCCCC)CC(=O)OCCCC	0.635	0.093	0.192	0.722	0.952	0.967	0.995	0.968	0.511	0.997	0.717
Compound_552	O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)C(=O)N)Nc1ccccc1C	0.844	0.767	0.596	0.616	0.914	0.918	0.848	0.151	0.476	0.524	0.661
Compound_553	CCOC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)c1ccccc1)CC	0.392	0.719	0.842	0.535	0.477	0.647	0.853	0.792	0.31	0.423	0.483
Compound_554	NC(=N)NCCNCCNC(=N)N	0.017	0.105	0.022	0.293	0.017	0.383	0.0	0.026	0.058	0.034	0.063
Compound_555	OC(=O)C(CC(P(=O)(O)O)(C(=O)O)C)(C)C	0.108	0.076	0.014	0.128	0.215	0.06	0.729	0.011	0.34	0.085	0.134
Compound_556	COC(=O)CC1CCCN1C	0.15	0.486	0.015	0.07	0.013	0.075	0.02	0.072	0.192	0.072	0.368
Compound_557	OC(=O)c1cc2ccccc2c(c1O)N=Nc1cccc2c1C(=O)c1c(C2=O)cccc1	0.735	0.789	0.805	0.464	0.952	0.872	0.965	0.912	0.467	0.93	0.791
Compound_558	Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)O)Cl	0.793	0.768	0.86	0.492	0.872	0.734	0.996	0.761	0.497	0.969	0.925
Compound_559	COCC(=O)Nc1c(I)c(C(=O)NC(C(=O)NC)CO)c(c(c1I)C(=O)O)I	0.066	0.559	0.035	0.402	0.094	0.266	0.004	0.394	0.3	0.04	0.231
Compound_560	NCCC[N+](Cc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1OC)OC)(CCCN)C	0.596	0.741	0.291	0.604	0.816	0.862	0.495	0.318	0.403	0.037	0.308
Compound_561	CCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCNCCNCCNCCN	0.214	0.36	0.008	0.334	0.048	0.175	0.238	0.057	0.234	0.03	0.574
Compound_562	Cc1csc(c1NC1=NCCN1)Cl	0.093	0.388	0.409	0.297	0.266	0.507	0.007	0.016	0.38	0.004	0.118
Compound_563	CCCCCCCCCCCCS[Sn](SCCCCCCCCCCCC)(C)C	0.76	0.251	0.163	0.584	0.941	0.985	1.0	0.923	0.691	0.998	0.7
Compound_564	CC(CCc1ccc(cc1)C(C)(C)C)O	0.538	0.127	0.078	0.52	0.077	0.195	0.155	0.259	0.543	0.091	0.094
Compound_565	N#CC1(CCNCC1)c1ccccc1	0.062	0.297	0.092	0.433	0.111	0.064	-0.0	0.064	0.503	0.004	0.329
Compound_566	Clc1cccc(c1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1C)Cl	0.89	0.785	0.997	0.775	0.852	0.887	0.956	0.99	0.473	0.994	0.904
Compound_567	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO	0.902	0.074	0.118	0.715	0.093	0.197	0.834	0.589	0.099	0.877	0.57
Compound_568	CCCCCCC(=O)CCc1ccc(c(c1)OC)O	0.9	0.4	0.391	0.633	0.537	0.172	0.897	0.804	0.454	0.931	0.865
Compound_569	CCC1(COP(Oc2ccc(cc2)C(c2ccc(cc2)OP(OCC2(CC)COC2)OCC2(CC)COC2)(C)C)OCC2(CC)COC2)COC1	0.789	0.613	0.462	0.557	0.822	0.579	0.979	0.748	0.494	0.985	0.642
Compound_570	CN(CC(=O)c1ccc2c(c1)Cc1c(O2)ccc(c1)C(=O)CN(C)C)C	0.274	0.593	0.029	0.135	0.251	0.943	0.02	0.164	0.431	0.151	0.165
Compound_571	CCCCOC(=O)C1CCC=CC1	0.799	0.122	0.289	0.714	0.35	0.051	0.937	0.954	0.749	1.0	0.711
Compound_572	O=CCCCC1=CCC2CC1C2(C)C	0.99	0.48	0.731	0.515	0.524	0.618	0.518	0.858	0.534	0.999	0.897
Compound_573	COC(=O)CCCC1=CCC2CC1C2(C)C	0.955	0.562	0.859	0.586	0.634	0.576	0.484	0.977	0.334	0.997	0.814
Compound_574	CCCCCCCCCC[Si](Cl)(C)C	0.995	0.54	0.267	0.695	0.176	0.282	0.997	0.987	1.003	0.993	0.633
Compound_575	ClCCCC(c1ccc(cc1)F)O	0.628	0.133	0.535	0.55	0.356	0.316	0.926	0.342	0.194	0.144	0.166
Compound_576	BrCCCCCCCCCCOC1CCCCO1	0.912	0.188	0.186	0.684	0.267	0.176	0.994	0.994	0.531	0.983	0.785
Compound_577	O=C(C(F)(F)F)C1C(=O)C2(C(C1CC2)(C)C)C	0.979	0.573	0.123	0.657	0.527	0.32	0.108	0.953	0.368	0.497	0.648
Compound_578	CC(CCC(C(C)C)COC(=O)C)C	0.883	0.028	0.472	0.552	0.124	0.02	0.975	0.041	0.362	0.8	0.718
Compound_579	CCOC(=O)CC(C(CC(Cl)(Cl)Cl)Cl)(C)C	0.876	0.034	0.598	0.735	0.66	0.836	0.968	0.977	0.115	0.975	0.895
Compound_580	O=C1C(c2ccc3c(n2)ccc2c3cc(cc2O)S(=O)(=O)O)C(=O)c2c1cccc2	0.432	0.551	0.906	0.527	0.896	0.69	0.897	0.828	0.572	0.047	0.388
Compound_581	CC(SSSSC(C)C)C	0.717	0.069	0.469	0.489	0.362	0.336	0.996	0.761	0.819	1.0	0.675
Compound_582	C=C[Si](O[Si](c1ccccc1)(O[Si](C=C)(C)C)O[Si](C=C)(C)C)(C)C	0.734	0.274	0.411	0.698	0.193	0.45	1.0	0.96	0.888	0.988	0.416
Compound_583	CCCCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	0.808	0.215	0.041	0.569	0.106	0.366	0.999	0.988	0.949	0.988	0.576
Compound_584	FC(OC(C(F)F)F)F	0.865	0.097	0.407	0.544	0.199	0.091	0.827	0.975	0.354	0.999	0.956
Compound_585	OC(=O)c1ccccc1N=Nc1ccc(c2c1cccc2)Nc1ccccc1	0.969	0.808	0.88	0.431	0.942	0.696	0.952	0.883	0.652	0.796	0.922
Compound_586	COc1ccc(c(c1)OC)NC(=O)C(C(=O)C)N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O	0.343	0.397	0.998	0.555	0.703	0.62	0.103	0.207	0.395	0.735	0.234
Compound_587	CCCCCCCC[Sn](OC(=O)C=CC(=O)OCCCCCCCCCCCCCCCCCC)(OC(=O)C=CC(=O)OCCCCCCCCCCCCCCCCCC)CCCCCCCC	0.863	0.062	0.159	0.773	0.996	0.994	1.0	0.995	0.972	0.999	0.736
Compound_588	CCOCCSP(=S)(Oc1ccc(cc1Cl)Cl)C	0.577	0.478	0.84	0.695	0.618	0.393	0.88	0.501	0.481	0.996	0.832
Compound_589	CCC=CCCOCC(OC)OC	0.756	0.138	0.054	0.498	0.29	0.179	0.997	0.658	0.779	0.992	0.908
Compound_590	CCCCCCCCCCCCCC(C(=O)OCC(COC(=O)C(CCCCCCCCCCCCC)C)(COC(=O)C(CCCCCCCCCCCCC)C)COC(=O)C(CCCCCCCCCCCCC)C)C	0.934	0.013	0.698	0.683	0.199	0.147	0.993	0.72	0.362	0.961	0.905
Compound_591	COC(=O)C(S)C	0.554	0.105	0.045	0.524	0.093	0.09	0.998	0.761	0.731	0.789	0.755
Compound_592	OCC(OC(=O)C(O)C)COC(=O)C(O)C	0.658	0.098	0.026	0.603	0.078	0.087	0.138	0.103	0.159	0.23	0.383
Compound_593	CCOCCOC(=O)c1ccc(cc1)N(=O)=O	0.593	0.43	0.983	0.594	0.139	0.466	0.996	0.058	0.465	0.968	0.653
Compound_594	[O-]CCS	0.628	0.114	0.118	0.533	0.075	0.143	0.896	0.492	0.828	0.977	0.913
Compound_595	CCCCCCC1C(=O)CCC1C(=O)CC	0.983	0.371	0.239	0.484	0.009	0.027	0.349	0.089	0.293	0.996	0.939
Compound_596	C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C	0.541	0.756	0.965	0.782	0.674	0.926	0.798	0.929	0.517	0.811	0.284
Compound_597	CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(c(c1)NC(=O)c1cc(N=Nc2ccccc2C(=O)OCCCC)c2c(c1O)cccc2)N(CC)CC	0.565	0.689	0.209	0.356	0.661	0.669	0.429	0.82	0.411	0.441	0.231
Compound_598	[O-]S(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)C(=O)Nc1ccc(cc1)N=Nc1ccc(cc1N)O)N)O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.885	0.504	1.001	0.715	0.737	0.71	0.972	0.982	0.481	0.063	0.201
Compound_599	CC(=O)OCC1CC(CC=C1C)C(C)C	0.953	0.366	0.127	0.674	0.402	0.038	0.884	0.991	0.81	0.995	0.871
Compound_600	CCC(C(=O)Oc1ccccc1OC)c1ccccc1	0.179	0.547	0.254	0.549	0.561	0.095	0.986	0.105	0.243	0.699	0.569
Compound_601	NC(C(C)(C)C)O	0.104	0.068	0.058	0.381	0.019	0.033	0.001	0.014	0.501	0.025	0.285
Compound_602	OCCN1c2cc(C)ccc2C(CC1(C)C)C	0.267	0.512	0.011	0.394	0.046	0.105	0.005	0.143	0.412	0.043	0.217
Compound_603	CC1=CC2(C(CC1)C2(C)C)C(=O)C	0.984	0.285	0.475	0.61	0.351	0.059	0.113	0.578	0.416	0.998	0.674
Compound_604	BrCC(C(=O)Nc1ccc(c(c1)N=Nc1c(O)n(CC)c(=O)c(c1C)C(=O)N)S(=O)(=O)O)Br	0.454	0.428	0.916	0.451	0.748	0.628	0.108	0.14	0.333	0.004	0.443
Compound_605	OCCN(c1ccc(cc1)N=Nc1ccc(cc1N(=O)=O)N(=O)=O)CC	0.939	0.47	0.644	0.585	0.814	0.369	0.007	0.487	0.424	0.153	0.705
Compound_606	Oc1ccc(cc1)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	0.735	0.356	0.997	0.623	0.755	0.7	0.826	0.843	0.511	0.153	0.293
Compound_607	Nc1ccc(c(c1)C)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.794	0.37	0.981	0.488	0.362	0.578	0.898	0.987	0.353	0.535	0.093
Compound_608	COc1cc(C=O)cc(c1OCCOC)OC	0.116	0.314	0.584	0.64	0.441	0.297	0.639	0.248	0.784	0.396	0.545
Compound_609	CCOC(=O)C(C(=O)NCCC(CC(CNC(=O)C(C(=O)OCC)C(=O)C)(C)C)C)C(=O)C	0.05	0.118	0.102	0.256	0.08	0.347	0.004	0.17	0.344	0.096	0.127
Compound_610	CCCCCCC(CCCC)O	0.929	0.036	0.059	0.567	0.067	0.044	0.92	0.622	0.465	0.972	0.523
Compound_611	Clc1nc(Nc2ccc(c(c2)N)S(=O)(=O)[O-])nc(n1)Cl	0.699	0.424	0.97	0.519	0.616	0.482	0.006	0.973	0.538	0.178	0.465
Compound_612	OCC1(C)CCC(CO1)C	0.778	0.264	0.008	0.448	0.115	0.178	0.657	0.102	0.384	0.083	0.116
Compound_613	CC=C(Cc1oc2c([n+]1CCCOS(=O)(=O)[O-])cc(cc2)c1ccccc1)C=c1oc2c(n1CCCOS(=O)(=O)[O-])cc(cc2)c1ccccc1	0.642	0.627	0.37	0.558	0.748	0.665	0.995	0.988	0.124	0.943	0.556
Compound_614	OC(=O)CNC(P(=O)(O)O)P(=O)(O)O	0.025	0.104	0.001	0.085	0.292	0.165	0.0	0.004	0.096	0.002	0.062
Compound_615	NCCCC=CCCC=CCCCN	0.138	0.087	0.05	0.424	0.099	0.013	0.002	0.025	0.548	0.107	0.352
Compound_616	CC1CCC(C(C1)(O)C(O)C)C(C)C	0.907	0.363	0.032	0.472	0.203	0.057	0.825	0.066	0.476	0.845	0.191
Compound_617	Cc1cnc(c(n1)C(=O)C)C	0.23	0.333	0.53	0.411	0.094	0.039	0.007	0.316	0.917	0.296	0.679
Compound_618	Fc1ccc(cc1)P(=O)(c1ccc(cc1)F)c1ccccc1	0.783	0.359	0.653	0.605	0.945	0.097	1.0	0.669	0.987	0.999	0.705
Compound_619	CC=CC=CCCCCCCCOC(=O)C	0.971	0.013	0.331	0.702	0.523	0.132	0.997	0.995	0.889	0.999	0.922
Compound_620	COc1ccc(cc1)C=C1C(=O)C2(C(C1CC2)(C)C)C	0.955	0.603	0.408	0.655	0.611	0.956	0.183	0.599	0.219	0.994	0.894
Compound_621	CCCCCCCCCCCCCC[N+](CCC[Si](OC)(OC)OC)(C)C	0.872	0.475	0.028	0.653	0.052	0.244	0.979	0.488	0.905	0.02	0.344
Compound_622	CCCCCCCCCCCCCC(=O)NC(C(=O)OCC)CCCNC(=N)N	0.147	0.139	0.134	0.339	0.052	0.406	0.171	0.038	0.386	0.037	0.048
Compound_623	CCCC(=O)c1cc(F)ccc1OCC(CNC(C)(C)C)O	0.041	0.478	0.325	0.199	0.038	0.111	0.033	0.018	0.392	0.009	0.068
Compound_624	CCCCC(CNc1ccc2c(c1N=Nc1ccccc1)cccc2)CC	0.878	0.514	0.776	0.502	0.758	0.597	0.903	0.505	0.708	0.939	0.384
Compound_625	COc1cc(N)c(cc1N=Nc1ccccc1Cl)OC	0.844	0.746	0.996	0.641	0.494	0.45	0.995	0.668	0.76	0.976	0.868
Compound_626	OCCc1sc[n+](c1C)CC	0.403	0.476	0.935	0.54	0.049	0.701	0.415	0.503	0.263	0.379	0.651
Compound_627	ClCc1ccccc1CC[Si](OC)(OC)OC	0.77	0.432	0.676	0.663	0.398	0.349	0.991	0.957	0.947	0.948	0.81
Compound_628	Nc1nc(Cl)nc(n1)Nc1ccc(c2c1ccc(c2)S(=O)(=O)O)N=Nc1ccc(c2c1cccc2)N=Nc1c2cc(cc(c2ccc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.835	0.455	1.001	0.555	0.742	0.673	0.23	0.848	0.502	0.205	0.384
Compound_629	O=S(=O)(c1ccccc1OCC1CO1)c1ccccc1OCC1CO1	0.104	0.669	0.221	0.654	0.787	0.594	0.858	0.979	0.636	0.942	0.43
Compound_630	O(CC1(COCC2CO2)CCC2C1C1CCC2C1)CC1CO1	0.979	0.383	0.098	0.552	0.902	0.607	0.687	0.541	0.592	0.955	0.931
Compound_631	CCCCCCCC(CO)CC	0.928	0.041	0.07	0.56	0.063	0.041	0.923	0.097	0.48	0.826	0.666
Compound_632	OC1(O)CCNCC1	0.007	0.192	0.123	0.256	0.009	0.011	0.001	0.074	0.173	0.001	0.016
Compound_633	OCNC(=NCO)NC#N	0.263	0.196	0.497	0.336	0.207	0.068	0.0	0.425	0.249	0.013	0.42
Compound_634	ClCCC(OP(=O)(OC(CCCl)Cl)OC(CCCl)Cl)Cl	0.856	0.32	0.423	0.661	0.647	0.378	0.995	0.999	0.596	0.945	0.816
Compound_635	CCCCCCCCCCCCCCCCSCCC(=O)O	0.694	0.052	0.036	0.256	0.61	0.127	0.999	0.25	0.394	0.93	0.506
Compound_636	CCCCC=C(CCC)CO	0.795	0.17	0.338	0.532	0.16	0.035	0.1	0.624	0.52	0.869	0.902
Compound_637	OC(=O)CCC(C(=O)O)NC(=O)c1cccc(c1c1cnc2c(n1)c(N)nc(n2)N)N(C)C	0.599	0.571	0.17	0.232	0.494	0.221	0.533	0.462	0.348	0.434	0.818
Compound_638	CCCCCCCOC(=O)C(CC)C	0.833	0.012	0.651	0.687	0.071	0.011	0.989	0.605	0.724	0.997	0.905
Compound_639	CCC=CCCOCC(OCC)OCC	0.691	0.107	0.128	0.517	0.287	0.203	0.997	0.923	0.537	0.998	0.871
Compound_640	Oc1c(N=Nc2ccc(cc2)S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.789	0.536	0.996	0.59	0.67	0.68	0.683	0.994	0.439	0.628	0.176
Compound_641	CCCCCCCC(=O)OCC(C1OCC(C1O)O)O	0.751	0.441	0.048	0.73	0.15	0.054	0.465	0.737	0.297	0.961	0.087
Compound_642	CCCCCCCCCc1c2ccccc2c(c(c1CCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O	0.674	0.451	0.253	0.333	0.809	0.664	0.629	0.579	0.496	0.972	0.159
Compound_643	CCCC[Si]1(C)O[Si](C)(CCCC)O[Si](O[Si](O1)(C)ON(CC)CC)(C)ON(CC)CC	0.386	0.301	0.245	0.52	0.13	0.38	0.985	0.956	0.826	0.4	0.556
Compound_644	CC(=O)OC(C(CC1C(C)CCCC1(C)C)C)C	0.943	0.172	0.224	0.641	0.415	0.067	0.798	0.682	0.73	0.992	0.195
Compound_645	CC(=O)C(CC1C(C)CCCC1(C)C)C	0.979	0.126	0.344	0.546	0.101	0.024	0.562	0.309	0.383	0.997	0.41
Compound_646	CC[n+]1c(C=CN(c2ccccc2)C(=O)C)oc2c1cc(C)c(c2)C	0.46	0.541	0.853	0.714	0.366	0.499	0.24	0.819	0.526	0.838	0.836
Compound_647	[O-]C(=O)C1C=C(C(=CC1(N)Cc1ccco1)Cl)S(=O)(=O)N	0.405	0.404	0.125	0.428	0.018	0.469	0.456	0.958	0.34	0.586	0.482
Compound_648	ClCc1cn(=O)c(c(n1)C#N)N	0.325	0.353	0.42	0.528	0.409	0.244	0.002	0.942	0.971	0.138	0.804
Compound_649	CSSC(C)C	0.824	0.067	0.469	0.454	0.102	0.044	0.996	0.672	0.69	0.998	0.704
Compound_650	CCCCCCCCC=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC	0.567	0.063	0.036	0.508	0.186	0.322	0.408	0.139	0.937	0.912	0.245
Compound_651	CCNCC(O)C	0.004	0.141	0.005	0.249	0.008	0.001	0.001	0.005	0.035	0.204	0.047
Compound_652	Clc1ccc(cc1)c1oc(nc1c1ccc(cc1)Cl)SC(C(=O)O)C	0.258	0.485	0.649	0.506	0.734	0.62	0.973	0.181	0.388	0.107	0.443
Compound_653	CCCCCCCCCCCCCCCC(=O)N[N+](CC=C)(C)C	0.164	0.256	0.035	0.589	0.116	0.27	0.891	0.926	0.363	0.184	0.384
Compound_654	OC(=O)CCCCCCCCCCCCCCc1ccccc1	0.605	0.075	0.313	0.161	0.158	0.186	0.995	0.012	0.052	0.201	0.015
Compound_655	CC(CC(C)(C)C)CC(=O)C	0.951	0.044	0.11	0.357	0.06	0.018	0.923	0.536	0.532	0.975	0.781
Compound_656	CCOC(=O)OC(Cl)C	0.839	0.082	0.741	0.631	0.145	0.039	0.994	0.987	0.39	0.946	0.398
Compound_657	NC(=O)CC[n+]1ccsc1N=Nc1c2ccccc2n(c1c1ccccc1)C	0.505	0.625	0.345	0.616	0.565	0.875	0.541	0.7	0.388	0.053	0.294
Compound_658	OCC1OC([O-])C(C(C1O)O)OC1OC=CC2C1C(C)(O)CC2O	0.719	0.536	0.107	0.577	0.84	0.699	0.617	0.697	0.446	0.446	0.181
Compound_659	OC(c1ccccc1)C(=O)Cl	0.402	0.134	0.231	0.563	0.023	0.145	0.955	0.471	0.235	0.581	0.832
Compound_660	O=CC=CC(=CCC1=C(C)CCCC1(C)C)C	0.994	0.182	0.81	0.659	0.586	0.913	0.999	0.957	0.978	0.999	0.787
Compound_661	CC(CCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C)C	0.936	0.085	0.982	0.611	0.17	0.276	0.95	0.036	0.531	0.979	0.645
Compound_662	CCCC1OC1CC	0.919	0.256	0.09	0.533	0.14	0.09	0.994	0.746	0.629	1.0	0.914
Compound_663	CCC(c1cc(ccc1OCCCC(=O)Nc1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)Oc1ccc(cc1)C(=O)O)Cl)C(CC)(C)C)(C)C	0.524	0.689	0.812	0.56	0.808	0.812	0.785	0.459	0.41	0.346	0.155
Compound_664	CC(CC(OC(=O)C=CC(=O)OC(CC(C)C)CC(C)C)CC(C)C)C	0.986	0.07	0.555	0.616	0.779	0.528	0.998	0.986	0.855	0.99	0.835
Compound_665	N#CC1=NN(C(=O)C1N=Nc1cc(ccc1OC)S(=O)(=O)Nc1cccc(c1)S(=O)(=O)Nc1cc(C(=O)NCCCCOc2ccc(cc2C(CC)(C)C)C(CC)(C)C)c(c2c1cccc2)O)c1ccccc1	0.657	0.589	0.336	0.469	0.733	0.667	0.955	0.955	0.408	0.735	0.414
Compound_666	COCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(I)cc(cc1N(=O)=O)N(=O)=O)CCOC	0.746	0.692	0.728	0.548	0.672	0.586	0.164	0.402	0.501	0.789	0.547
Compound_667	CCOC(=O)CN1CC(CC1=O)O	0.036	0.419	0.088	0.558	0.138	0.028	0.092	0.255	0.208	0.506	0.212
Compound_668	CCCCC(C(=O)C)CO	0.726	0.08	0.067	0.547	0.071	0.045	0.916	0.047	0.182	0.57	0.527
Compound_669	CCN(c1cccc(c1)C)CC[N+](C)(C)C	0.201	0.597	0.369	0.574	0.043	0.092	0.136	0.434	0.413	0.009	0.183
Compound_670	COP(=O)(c1ccccc1)Cl	0.818	0.39	0.743	0.703	0.24	0.025	1.0	0.965	0.91	0.956	0.594
Compound_671	CCOC(=O)C(C(=O)OCC)(Cc1cccc2c1cccc2)CC1CCCO1	0.917	0.646	0.38	0.582	0.458	0.433	0.991	0.876	0.395	0.93	0.993
Compound_672	O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C	0.555	0.393	0.095	0.6	0.332	0.423	0.153	0.511	0.201	0.224	0.414
Compound_673	CCCCCCCCCCCCc1ccc(cc1)OP(Oc1ccc(cc1)CCCCCCCCCCCC)Oc1ccc(cc1)CCCCCCCCCCCC	0.889	0.593	0.509	0.66	0.971	0.745	0.619	0.973	0.891	0.999	0.699
Compound_674	Cc1ccccc1Oc1ccccc1N(=O)=O	0.724	0.751	0.787	0.626	0.778	0.802	0.999	0.966	0.554	0.997	0.957
Compound_675	Oc1cc(O)cc(c1)C(=O)CN(Cc1ccccc1)CCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.215	0.523	0.039	0.346	0.56	0.683	0.235	0.415	0.665	0.064	0.228
Compound_676	CC(OC(=O)C(C)(C)C)Cl	0.749	0.049	0.255	0.617	0.226	0.049	0.998	0.999	0.313	0.954	0.907
Compound_677	[O-]C(=O)C(CC#C)(Cl)C	0.903	0.099	0.087	0.521	0.065	0.108	0.999	0.987	0.511	0.943	0.891
Compound_678	COc1c(cc2c(c1Cc1c(OC)c(cc3c1cccc3)C(=O)O)cccc2)C(=O)O	0.117	0.821	0.633	0.373	0.971	0.976	0.579	0.451	0.511	0.134	0.851
Compound_679	O=C1CCCCCCCCCCCC=C1	0.998	0.182	0.342	0.618	0.338	0.101	0.939	0.62	0.591	1.0	0.5
Compound_680	O=C1CCCCCCCCCCC=CC1	0.99	0.182	0.342	0.592	0.251	0.044	0.98	0.599	0.536	1.0	0.5
Compound_681	Clc1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(=Cc1sc3c([n+]1CCCS(=O)(=O)[O-])cc(cc3)Cl)s2	0.726	0.569	0.731	0.504	0.662	0.794	0.775	0.851	0.387	0.581	0.533
Compound_682	N#CCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1	0.517	0.504	0.668	0.7	0.799	0.425	0.884	0.485	0.869	0.073	0.9
Compound_683	Cn1c(=O)[nH]c2c(c1=O)[nH]c(=O)n2C	0.382	0.447	0.075	0.274	0.064	0.051	0.001	0.014	0.412	0.001	0.337
Compound_684	CCCCCC1(CCCC1=O)C(=O)OC	0.872	0.459	0.237	0.557	0.193	0.138	0.955	0.866	0.292	0.594	0.885
Compound_685	N#CNc1nc(C)cc(n1)C	0.522	0.21	0.89	0.589	0.268	0.402	0.002	0.631	0.241	0.326	0.25
Compound_686	CCCCc1ccccc1c1ccccc1	0.774	0.508	0.698	0.728	0.266	0.154	0.986	0.815	0.945	0.975	0.669
Compound_687	CCC=CCCCCC(=O)O	0.712	0.038	0.124	0.097	0.314	0.009	0.856	0.066	0.103	0.975	0.239
Compound_688	CC1CCC2C(O1)(C)C=CCC2(C)C	0.989	0.464	0.06	0.623	0.664	0.353	0.487	0.807	0.784	0.997	0.722
Compound_689	CC(c1cc(cc(c1O)C(C)(C)C)C1OCC2(CO1)COC(OC2)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C	0.404	0.641	0.311	0.597	0.858	0.986	0.407	0.72	0.84	0.977	0.873
Compound_690	OCc1ccccc1CC	0.323	0.14	0.585	0.535	0.045	0.029	0.959	0.25	0.516	0.924	0.601
Compound_691	OC(=O)c1ncc[nH]1	0.163	0.316	0.154	0.332	0.311	0.637	0.0	0.621	0.458	0.004	0.542
Compound_692	CCOC(=O)c1c2c3ccccc3c(=O)c3c2c(n(c1=O)C)ccc3Nc1ccc(cc1S(=O)(=O)[O-])C	0.471	0.679	0.995	0.655	0.783	0.67	0.998	0.963	0.417	0.751	0.476
Compound_693	CCn1c(C)cc(c1C)C=Cc1oc2c([n+]1CC)cccc2	0.499	0.599	0.966	0.687	0.53	0.597	0.051	0.258	0.926	0.982	0.733
Compound_694	CCNc1cc2[o+]c3cc(NCC)c4c(c3nc2cc1C)cccc4	0.261	0.632	0.983	0.546	0.653	0.579	0.595	0.755	0.779	0.968	0.968
Compound_695	S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])NC(=O)C	0.694	0.514	0.846	0.469	0.543	0.766	0.862	0.803	0.483	0.928	0.158
Compound_696	OCC1OC(C(C1O)N=N#N)n1ccc(nc1=O)N	0.751	0.091	0.02	0.356	0.312	0.141	0.007	0.055	0.147	0.002	0.647
Compound_697	Cc1cnc(cn1=O)C(=O)O	0.22	0.261	0.179	0.276	0.238	0.099	0.003	0.077	0.709	0.097	0.736
Compound_698	CCCCCCOC(OC)C	0.872	0.04	0.207	0.579	0.048	0.132	0.997	0.952	0.82	0.995	0.919
Compound_699	COC(=O)C(c1ccc(cc1)NCC(=C)C)C	0.315	0.476	0.704	0.474	0.092	0.157	0.001	0.389	0.523	0.24	0.71
Compound_700	OCCNc1nc(Nc2ccc(c(c2)C)N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])nc(n1)Nc1ccc(c(c1)C)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-]	0.836	0.52	0.996	0.437	0.778	0.719	0.739	0.759	0.443	0.014	0.607
Compound_701	C=Cc1ccccc1CN(C)C	0.58	0.252	0.092	0.18	0.006	0.106	0.004	0.86	0.58	0.344	0.057
Compound_702	CC(CCCCCCCCCCOP(=O)(O)O)C	0.983	0.06	0.225	0.352	0.113	0.047	0.956	0.021	0.138	0.309	0.329
Compound_703	CCOc1ccc(cc1)CNN=CC1=[N+](C)c2c(C1(C)C)cccc2	0.52	0.668	0.639	0.672	0.663	0.854	0.033	0.893	0.309	0.484	0.695
Compound_704	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-]	0.855	0.531	0.967	0.459	0.848	0.754	0.095	0.976	0.476	0.503	0.175
Compound_705	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-]	0.855	0.531	0.967	0.459	0.848	0.754	0.095	0.976	0.476	0.503	0.175
Compound_706	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N	0.858	0.44	0.992	0.542	0.841	0.795	0.432	0.974	0.497	0.224	0.215
Compound_707	CC(=O)Nc1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N	0.853	0.44	0.992	0.542	0.841	0.795	0.432	0.974	0.497	0.224	0.215
Compound_708	O=CC(NC(=O)C(C(C)C)NC(=O)C(NC(=O)NCCC1(CC=CC=C1)C(=O)O)CCCNC(=N)N)CCCNC(=N)N	0.326	0.198	0.065	0.266	0.284	0.898	0.024	0.248	0.389	0.005	0.038
Compound_709	Nc1ccc(c(c1)N)N=Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-]	0.831	0.479	0.995	0.585	0.734	0.746	0.653	0.99	0.459	0.153	0.163
Compound_710	CCN(c1ccc2c(c1)OC1(C=C2)N(C)c2ccccc2N(C1=O)C)CC	0.621	0.745	0.521	0.73	0.524	0.32	0.06	0.956	0.604	0.535	0.41
Compound_711	CCP(=O)(OP(=O)(CC)C)C	0.772	0.106	0.546	0.507	0.679	0.355	0.945	0.939	0.846	0.891	0.87
Compound_712	COc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)OC	0.773	0.64	0.547	0.697	0.956	0.954	0.984	0.368	0.493	0.19	0.475
Compound_713	O=C(N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)OCc1ccc(cc1)N=Nc1ccccc1	0.524	0.609	0.286	0.339	0.674	0.827	0.647	0.519	0.371	0.948	0.334
Compound_714	ClC1CCc2c1cccc2	0.647	0.316	0.687	0.635	0.599	0.65	0.994	0.951	0.589	0.998	0.556
Compound_715	O=Cc1cccc(c1)OC(C(F)F)(F)F	0.389	0.19	0.74	0.716	0.613	0.355	0.938	0.432	0.45	0.904	0.789
Compound_716	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)[O-])nc(n2)N(CCC#N)CCO)nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])CCC#N	0.94	0.454	0.056	0.38	0.873	0.679	0.974	0.825	0.415	0.203	0.88
Compound_717	OC(=O)C=CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.115	0.391	0.472	0.404	0.397	0.499	0.003	0.629	0.317	0.047	0.254
Compound_718	BrCC1Cc2c(O1)ccc(c2)F	0.261	0.263	0.925	0.714	0.331	0.441	0.975	0.944	0.421	0.997	0.88
Compound_719	CCC=CCC=CCC=CCCCCCCCC(=O)Cl	0.988	0.087	0.181	0.697	0.533	0.095	1.0	0.986	0.441	1.0	0.983
Compound_720	OCCN(S(=O)(=O)c1cc(Cl)c(cc1Cl)N=Nc1c(C)[nH]c2c1cccc2)CCO	0.293	0.491	0.814	0.659	0.709	0.653	0.903	0.191	0.348	0.293	0.449
Compound_721	NC(=O)C1(CCNCC1)c1ccccc1	0.026	0.293	0.009	0.24	0.003	0.025	-0.0	0.011	0.284	0.0	0.07
Compound_722	CC(=O)OCCS[Sn](SCCOC(=O)C)(SCCOC(=O)C)C	0.651	0.059	0.42	0.622	0.904	0.925	0.951	0.287	0.862	0.929	0.722
Compound_723	CCOC(=O)C(c1cscc1)C1CCCCC1	0.824	0.355	0.203	0.627	0.287	0.455	0.993	0.097	0.429	0.994	0.466
Compound_724	CCC(=Cc1ccccc1)C(=O)OCC	0.893	0.434	0.665	0.712	0.207	0.298	0.995	0.982	0.485	0.997	0.902
Compound_725	COc1cc(ccc1N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1ccc(cc1N)N	0.809	0.483	0.997	0.667	0.734	0.733	0.907	0.996	0.469	0.263	0.121
Compound_726	CC(C1CCCC1)O	0.834	0.178	0.039	0.493	0.029	0.036	0.918	0.243	0.217	0.424	0.327
Compound_727	CN(c1ccc(cc1)N=Nc1ccc(cc1)N=Nc1ccccc1)C	1.0	0.772	0.983	0.598	0.872	0.989	0.647	0.939	0.95	0.974	0.797
Compound_728	OC(=O)C(Cc1ccc(cc1)OCc1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C	0.194	0.572	0.028	0.329	0.83	0.816	0.491	0.243	0.296	0.63	0.255
Compound_729	CC(COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCC(O)C)O	0.247	0.598	0.026	0.55	0.423	0.616	0.088	0.096	0.078	0.796	0.17
Compound_730	OCCCC(c1ccc(cc1)F)c1ccc(cc1)F	0.793	0.402	0.553	0.599	0.539	0.386	0.976	0.144	0.351	0.368	0.262
Compound_731	ClC(=O)C1([NH3+])CCCCC1	0.271	0.173	0.199	0.61	0.011	0.125	0.932	0.979	0.34	0.888	0.64
Compound_732	Nc1ccc2c(c1)[o+]c1c(n2)c2ccccc2c(c1)N	0.556	0.827	0.989	0.788	0.703	0.59	0.986	0.955	0.909	0.963	0.998
Compound_733	COc1ccc(cc1)COC(=O)Sc1nc(C)cc(n1)C	0.609	0.588	0.562	0.658	0.66	0.686	0.46	0.12	0.2	0.068	0.738
Compound_734	OC(=O)C=CC1(N)CC=CC=C1	0.179	0.273	0.029	0.3	0.312	0.451	0.515	0.117	0.831	0.004	0.224
Compound_735	CCC=CC(C(Cl)(Cl)Cl)OC(=O)C	0.945	0.129	0.135	0.675	0.565	0.406	0.992	0.989	0.354	0.996	0.956
Compound_736	CC[NH+]1C(C)N(c2c1cc(Cl)c(c2)Cl)CCC(S(=O)(=O)[O-])C	0.358	0.533	0.115	0.432	0.319	0.499	0.013	0.905	0.402	0.443	0.448
Compound_737	CC(=O)CNC(P(=O)(O)O)P(=O)(O)O	0.047	0.112	0.001	0.092	0.133	0.166	0.0	0.001	0.448	0.005	0.118
Compound_738	COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)Nc1ccccc1)c1ccc(c(c1)OC)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O	0.645	0.453	0.984	0.613	0.712	0.677	0.718	0.984	0.456	0.462	0.181
Compound_739	CCCCCCCCCC(OS(=O)(=O)[O-])CCCCCCCCOC(=O)C	0.949	0.05	0.025	0.525	0.122	0.215	0.999	0.865	0.434	0.988	0.356
Compound_740	CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1N(C)C)N(C)C)C	0.838	0.716	0.97	0.62	0.914	0.896	0.995	0.18	0.501	0.403	0.821
Compound_741	CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)CC(C)C)C)C	0.957	0.97	0.307	0.726	0.961	0.874	0.014	0.922	0.169	1.0	0.104
Compound_742	NC1C(C)CCC1N	0.117	0.288	0.063	0.328	0.101	0.153	0.001	0.008	0.511	0.087	0.139
Compound_743	NC(=O)Cc1ccc(cc1)C(F)(F)F	0.105	0.19	0.087	0.367	0.027	0.128	0.951	0.487	0.371	0.058	0.19
Compound_744	Oc1cc(cc2c1c(N=Nc1c(O)c3c(O)cc(cc3cc1S(=O)(=O)[O-])S(=O)(=O)[O-])cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.814	0.511	0.962	0.573	0.747	0.816	0.962	0.973	0.496	0.48	0.144
Compound_745	CC(C(=O)OC(C)C)Oc1cc(Cl)c(cc1Cl)Cl	0.19	0.137	0.799	0.67	0.445	0.136	0.941	0.972	0.52	0.959	0.118
Compound_746	OC(C(O)O)O	0.618	0.102	0.135	0.45	0.044	0.135	0.068	0.196	0.551	0.207	0.536
Compound_747	CC(CCCC)COC(=O)C=C	0.983	0.013	0.178	0.743	0.688	0.341	0.995	0.998	0.914	1.0	0.93
Compound_748	COCCO[Si](OCCOC)(C=C)C	0.808	0.054	0.536	0.647	0.281	0.129	0.963	0.977	0.717	0.955	0.834
Compound_749	CCCCCCCCCC(=O)CCCCCC	0.979	0.019	0.315	0.548	0.062	0.095	1.0	0.667	0.693	1.0	0.929
Compound_750	CCCCCCCCCOP(=O)(O)O	0.983	0.06	0.039	0.401	0.122	0.06	0.941	0.028	0.8	0.649	0.367
Compound_751	CC(=O)OC1C(OC(C(C1=O)O)C)OC1CC2(C(C1C(C(=O)C=CC(O)(C)C)(O)C)(C)CC(=O)C1(C2CC=C2C1CC(C(=O)C2(C)C)O)C)C	0.873	0.95	0.007	0.527	0.932	0.902	0.584	0.95	0.424	0.665	0.209
Compound_752	CCCCOC(=O)CC(C=C(C)C)(O)C	0.801	0.084	0.134	0.761	0.495	0.017	0.332	0.972	0.719	0.99	0.89
Compound_753	N#CC(CCC=C(C)C)C	0.924	0.117	0.285	0.633	0.389	0.021	0.865	0.954	0.711	0.888	0.93
Compound_754	CC(CN1CCOCC1)N	0.01	0.141	0.016	0.121	0.007	0.004	0.0	0.057	0.33	0.079	0.103
Compound_755	CCOP(=O)(OC=C(C=C(Cl)Cl)Cl)OCC	0.942	0.408	0.962	0.699	0.466	0.276	0.999	0.99	0.094	0.997	0.674
Compound_756	CC(=O)OC1CCCC=CCCC=CCC1	0.938	0.238	0.1	0.581	0.541	0.06	0.995	0.981	0.856	1.0	0.455
Compound_757	COc1cc(N=Nc2ccc(cc2)N(=O)=O)ccc1NCS(=O)(=O)[O-]	0.851	0.766	0.998	0.578	0.184	0.613	0.459	0.987	0.452	0.097	0.482
Compound_758	COc1cc(c(cc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1OC)S(=O)(=O)[O-])C)S(=O)(=O)[O-]	0.678	0.6	0.993	0.656	0.802	0.704	0.751	0.984	0.433	0.567	0.276
Compound_759	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)C)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.669	0.518	1.001	0.604	0.842	0.742	0.801	0.988	0.459	0.063	0.24
Compound_760	CCCCCCCc1ccc(cc1)C(=C)c1ccc(cc1)OCCC	0.912	0.581	0.672	0.655	0.739	0.993	0.737	0.987	0.828	0.998	0.969
Compound_761	CCCCCN1CN(CCCCC)CN(C1)CCCCC	0.347	0.415	0.053	0.127	0.042	0.298	0.608	0.757	0.818	0.553	0.065
Compound_762	OC(=O)C(C(C(=O)O)OC(=O)C)OC(=O)C	0.617	0.096	0.028	0.228	0.13	0.172	0.294	0.464	0.519	0.015	0.619
Compound_763	OCC(OC(=O)c1ccccc1)C	0.283	0.111	0.505	0.553	0.059	0.111	0.44	0.025	0.372	0.069	0.095
Compound_764	CC(c1ccncc1)CC=C(CCC=C(C)C)C	0.554	0.286	0.756	0.586	0.025	0.274	0.08	0.707	0.813	0.719	0.264
Compound_765	OC1CC2(C)C(C3C1C1(C)CCC4(CC51C(C3)O5)OCCO4)CCC2C1(C)OCCO1	0.907	0.86	0.003	0.541	0.972	0.819	0.256	0.282	0.382	0.903	0.755
Compound_766	CC(=O)Nc1cc(N=Nc2c(O)c(cc3c2cccc3)C(=O)Nc2cc(Cl)c3c(c2)[nH]c(=O)[nH]3)c(cc1C)Cl	0.713	0.63	0.799	0.663	0.715	0.727	0.737	0.848	0.533	0.651	0.659
Compound_767	Fc1ccc(cc1)C(=O)C(CCN1CCN(CC1)c1ccccc1)O	0.03	0.535	0.459	0.115	0.177	0.65	0.003	0.074	0.388	0.015	0.122
Compound_768	Clc1ccc(cc1)C(=O)C(CCN1CCN(CC1)c1ccccc1)O	0.019	0.515	0.459	0.115	0.429	0.723	0.003	0.074	0.394	0.022	0.348
Compound_769	ClCC=CBr	0.954	0.055	0.63	0.64	0.577	0.06	0.996	0.993	0.998	0.999	0.956
Compound_770	O=CC1CCC(=CC1)CCC1OC1(C)C	0.972	0.43	0.164	0.645	0.534	0.427	0.856	0.973	0.39	0.999	0.942
Compound_771	CCOC(=O)NN=CCCl	0.412	0.107	0.926	0.551	0.199	0.14	0.095	0.982	0.351	0.941	0.682
Compound_772	BrCCC[n+]1c2cc(ccc2c2c(c1c1ccccc1)cc(cc2)NC(=O)OCC)NC(=O)OCC	0.677	0.57	0.93	0.77	0.831	0.758	0.972	0.974	0.422	0.239	0.808
Compound_773	CCN(c1ccc(cc1)N=Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1ccccc1)Cc1cccc(c1)S(=O)(=O)[O-]	0.548	0.507	0.979	0.537	0.857	0.793	0.826	0.942	0.48	0.901	0.297
Compound_774	CCN(c1ccc(cc1)N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1ccccc1)Cc1cccc(c1)S(=O)(=O)[O-]	0.548	0.507	0.979	0.537	0.857	0.793	0.826	0.942	0.48	0.901	0.297
Compound_775	COC(=O)c1cc(ccc1OC)S(=O)(=O)CC	0.218	0.477	0.671	0.567	0.102	0.295	0.083	0.02	0.373	0.567	0.167
Compound_776	CCCCCCCCCCCCOCC=CCO[Sn](OC(=O)C=CC(=O)OCCCCCCCCCCCC)(OCC=CC(=O)OCCCCCCCCCCCC)CCCC	0.899	0.064	0.126	0.669	0.996	0.991	0.999	0.996	0.964	0.999	0.743
Compound_777	CCC1=CCS(=O)(=O)C1	0.599	0.542	0.424	0.606	0.103	0.018	0.908	0.996	0.761	1.0	0.448
Compound_778	Nc1ccc(cc1)N=Nc1ccc(cc1C)O	0.886	0.859	0.992	0.711	0.737	0.902	0.995	0.907	0.829	0.937	0.937
Compound_779	COc1cc(Cl)c(cc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1)N(=O)=O)OC	0.624	0.752	0.988	0.699	0.588	0.651	0.287	0.793	0.409	0.994	0.828
Compound_780	O=Cc1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl	0.975	0.578	0.837	0.66	0.929	0.764	0.998	0.995	0.674	0.999	0.988
Compound_781	CCCCCCC(CCC)CO	0.928	0.041	0.07	0.566	0.063	0.041	0.923	0.11	0.595	0.826	0.666
Compound_782	OCC(CCCCC(CO)O)O	0.908	0.158	0.051	0.48	0.171	0.229	0.391	0.026	0.067	0.561	0.123
Compound_783	CCCCCCCCCCCC(=O)N(CCC(=O)O)CCC(=O)[O-]	0.44	0.147	0.155	0.216	0.039	0.396	0.82	0.194	0.26	0.336	0.449
Compound_784	CC=C(N1CCCCC1)C=O	0.277	0.215	0.055	0.259	0.148	0.369	0.021	0.294	0.579	0.625	0.159
Compound_785	CCC(C#CC(O)C)O	0.685	0.281	0.061	0.405	0.058	0.758	0.947	0.046	0.394	0.176	0.534
Compound_786	CCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCC	0.988	0.078	0.234	0.807	0.82	0.729	1.0	0.994	0.972	1.0	0.943
Compound_787	N#CCC1CN(C)C2C(C1)c1cccc3c1c(C2)c([nH]3)Cl	0.498	0.579	0.273	0.151	0.767	0.685	0.879	0.139	0.536	0.102	0.681
Compound_788	C=CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.099	0.391	0.01	0.162	0.026	0.277	0.148	0.066	0.089	0.002	0.141
Compound_789	BrCC(COP(=O)(OCC(CBr)Br)OCCOC(=O)C(=C)C)Br	0.925	0.198	0.579	0.745	0.577	0.532	0.994	0.987	0.705	0.999	0.76
Compound_790	OCCN(c1cccc(c1C)O)CCO	0.332	0.353	0.313	0.486	0.577	0.049	0.099	0.331	0.295	0.011	0.304
Compound_791	CCC(c1cc(C)ccc1O)C	0.519	0.124	0.331	0.669	0.341	0.879	0.016	0.804	0.685	0.988	0.344
Compound_792	CCCCCCCC(=O)OCC=C(CCC=C(C)C)C	0.878	0.031	0.769	0.594	0.356	0.115	0.999	0.957	0.357	1.0	0.971
Compound_793	CCCCCCCCCCCCCCC=CC(C(=O)O)CC(=O)O	0.923	0.06	0.235	0.146	0.554	0.093	0.995	0.253	0.65	0.977	0.289
Compound_794	CC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC(C)C)C)CCCC(C)C	0.534	0.05	0.5	0.452	0.068	0.153	0.888	0.962	0.412	0.951	0.301
Compound_795	CCC(c1cc(ccc1OCCCCNC(=O)c1cc(Oc2ccc(cc2)N=Nc2c(O)c3c(NC(=O)C)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c2c(c1O)cccc2)C(CC)(C)C)(C)C	0.622	0.629	0.617	0.52	0.763	0.695	0.794	0.64	0.42	0.541	0.39
Compound_796	CC(N1CCC(CC1)Nc1ccc(cc1)Cl)C	0.351	0.34	0.514	0.083	0.191	0.369	0.002	0.3	0.549	0.172	0.048
Compound_797	COc1cc(N=Nc2ccc3c(c2)c(cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])ccc1N	0.762	0.54	1.001	0.596	0.654	0.707	0.985	0.989	0.511	0.54	0.206
Compound_798	Oc1cc(O)c(cc1N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.696	0.444	0.999	0.6	0.757	0.682	0.898	0.967	0.596	0.473	0.237
Compound_799	CCC1CN2CCc3c(C2CC1=C(C#N)C#N)cc(c(c3)OC)OC	0.42	0.719	0.053	0.223	0.1	0.477	0.001	0.052	0.76	0.187	0.853
Compound_800	CC(CP(=O)(OCC(C)C)OCC(C)C)C	0.682	0.096	0.443	0.51	0.467	0.332	0.995	0.142	0.549	0.994	0.607
Compound_801	CC(CCCCCCCCCCOP(=O)=O)C	0.987	0.04	0.769	0.561	0.093	0.035	0.996	0.357	0.157	0.982	0.677
Compound_802	OCC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CC(O)C1(C2CC(CC1)(C)C)C(=O)O)C)C	0.901	0.829	0.021	0.406	0.95	0.719	0.088	0.644	0.089	0.836	0.03
Compound_803	CCCCCCCCCCCC1=NCCN1CCNCCNCCN	0.121	0.366	0.027	0.395	0.018	0.423	0.034	0.037	0.543	0.142	0.213
Compound_804	CCN(c1ccccc1)C(=S)SSC(=S)N(c1ccccc1)CC	0.733	0.679	0.211	0.529	0.507	0.979	0.967	0.342	0.666	0.999	0.643
Compound_805	CCCCCCCC1=NN(C(=O)C1=CC=Cc1ccccc1OCC(=O)O)c1c(Cl)cc(cc1Cl)Cl	0.746	0.634	0.918	0.537	0.5	0.802	0.955	0.643	0.405	0.777	0.309
Compound_806	CCCCOC1CO1	0.832	0.265	0.067	0.515	0.163	0.132	0.998	0.521	0.848	0.999	0.778
Compound_807	CC(=O)OC12CCCCC2CCCC1	0.93	0.637	0.039	0.533	0.289	0.06	0.906	0.795	0.73	0.997	0.572
Compound_808	CCOP(=S)(Oc1nn2c(c1Cl)nccc2C)OCC	0.525	0.549	0.616	0.578	0.401	0.539	0.227	0.665	0.428	0.987	0.541
Compound_809	N#Cc1ccccc1N=CN(C)C	0.691	0.409	0.701	0.633	0.396	0.083	0.86	0.171	0.677	0.736	0.346
Compound_810	COP(O[Si](C)(C)C)OC	0.765	0.098	0.04	0.522	0.19	0.17	0.975	0.71	0.885	0.953	0.586
Compound_811	CCCCCCCC(c1cc(C(CCCCCCC)C)c(c(c1)C(CCCCCCC)C)O)C	0.824	0.307	0.086	0.552	0.427	0.941	0.256	0.958	0.887	0.993	0.832
Compound_812	CCCCC(C(OC=O)(C)C)C	0.881	0.018	0.027	0.489	0.067	0.072	0.885	0.907	0.541	0.9	0.675
Compound_813	Cc1ccc(cc1)COC(=O)c1ccccc1	0.604	0.669	0.901	0.615	0.172	0.712	0.994	0.1	0.779	0.763	0.764
Compound_814	C[Si](c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)C)O[Si](c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)C)C	0.505	0.513	0.35	0.533	0.976	0.551	0.999	0.22	0.916	0.931	0.653
Compound_815	CC(COC(=O)N1C(OCC(C)C)C=Cc2c1cccc2)C	0.668	0.572	0.621	0.764	0.393	0.845	0.558	0.795	0.481	0.619	0.217
Compound_816	CCOC(=O)c1ccccc1NCC	0.085	0.42	0.982	0.512	0.085	0.129	0.02	0.01	0.458	0.021	0.431
Compound_817	CCOC(=O)Cc1csc(=S)[nH]1	0.367	0.384	0.069	0.546	0.222	0.204	0.98	0.018	0.205	0.746	0.928
Compound_818	CCCCCCCCCCCCCCC=COP(=O)(O)O	0.959	0.077	0.079	0.454	0.57	0.136	0.996	0.542	0.959	0.966	0.528
Compound_819	O=NC(C(ON(=O)=O)(C)C)C(C)(C)C	0.572	0.135	0.054	0.466	0.082	0.136	0.215	0.931	0.638	0.67	0.46
Compound_820	Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])C	0.647	0.549	0.993	0.548	0.723	0.654	0.329	0.911	0.408	0.624	0.28
Compound_821	O=C(N(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O	0.29	0.109	0.022	0.232	0.457	0.222	0.005	0.014	0.637	0.056	0.287
Compound_822	CCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-]	0.962	0.065	0.039	0.475	0.13	0.548	0.999	0.867	0.093	0.994	0.374
Compound_823	SC1NN=C(C(=O)N1N)C(C)(C)C	0.081	0.366	0.064	0.488	0.16	0.372	0.001	0.039	0.529	0.099	0.239
Compound_824	CCN1C(C)[NH+](c2c1nc1ccccc1n2)CC	0.1	0.582	0.355	0.387	0.284	0.417	0.0	0.251	0.199	0.972	0.288
Compound_825	CCO[Si](OCC)(OCC)CCSSSSCC[Si](OCC)(OCC)OCC	0.825	0.046	0.467	0.493	0.465	0.363	0.983	0.259	0.392	0.997	0.606
Compound_826	CCC(C1(O)CCCCC1)C(=O)OCC	0.776	0.338	0.073	0.611	0.205	0.024	0.928	0.247	0.233	0.391	0.163
Compound_827	CCCCCCCCCCCCCCOCC1CO1	0.982	0.218	0.15	0.705	0.452	0.395	0.998	0.929	0.95	0.999	0.916
Compound_828	OCC1OC(Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)C(C(C1O)O)O	0.11	0.487	0.041	0.42	0.932	0.709	0.121	0.326	0.338	0.197	0.662
Compound_829	OC(=O)C1CSC(N1)(C)C	0.005	0.454	0.022	0.168	0.285	0.003	0.001	0.005	0.042	0.001	0.239
Compound_830	CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C	0.956	1.0	0.124	0.937	0.2	0.214	0.269	0.029	0.356	0.228	0.187
Compound_831	OCC1OC(OC2OC=CC3C2C2(CO)OC2C3OC(=O)c2ccc(c(c2)OC)O)C(C(C1O)O)O	0.683	0.493	0.138	0.583	0.932	0.674	0.7	0.158	0.433	0.473	0.522
Compound_832	OCCOCCOCC1CCCO1	0.683	0.228	0.021	0.553	0.262	0.344	0.162	0.511	0.178	0.693	0.439
Compound_833	CCCCCCCCCCCCS(=O)(=O)CC#N	0.918	0.218	0.127	0.555	0.359	0.131	0.981	0.997	0.424	0.973	0.527
Compound_834	CC1CCCC(C1C(=O)C)(C)C	0.979	0.088	0.535	0.521	0.101	0.024	0.562	0.102	0.402	0.996	0.401
Compound_835	CC(=COC(=O)C)C=COC(=O)C	0.731	0.097	0.715	0.647	0.305	0.045	0.995	0.999	0.971	0.995	0.982
Compound_836	OCC1OC2C(C1O)Oc1n2cc(F)c(=N)n1	0.524	0.349	0.074	0.524	0.123	0.151	0.02	0.129	0.119	0.091	0.795
Compound_837	CCC=CCCC#C	0.949	0.146	0.212	0.497	0.241	0.128	0.998	0.774	0.833	1.0	0.736
Compound_838	COC(=O)C1CCCCC1=O	0.763	0.163	0.217	0.462	0.065	0.045	0.97	0.733	0.253	0.455	0.291
Compound_839	COC1=Cc2ccccc2C(c2c1scc2)(O)C1CCN(CC1)C	0.476	0.731	0.073	0.157	0.255	0.654	0.03	0.009	0.511	0.004	0.36
Compound_840	OC(COc1cc(C)cc(c1C(=O)c1ccccc1)C)CNC(C)C	0.033	0.591	0.012	0.367	0.135	0.298	0.84	0.006	0.202	0.011	0.099
Compound_841	ClCc1nc2ccc(cc2c(n1=O)c1ccccc1)Cl	0.624	0.631	0.995	0.731	0.934	0.82	0.97	0.896	0.963	0.56	0.826
Compound_842	OCC(COCC=C)Br	0.92	0.191	0.225	0.606	0.493	0.24	0.844	0.911	0.195	0.936	0.933
Compound_843	C=CCOCC(COP(=O)(O)O)Br	0.931	0.165	0.105	0.475	0.484	0.205	0.938	0.846	0.283	0.941	0.62
Compound_844	CCC(=CCC(C(OC(=O)C)C)C)C	0.888	0.078	0.302	0.638	0.269	0.01	0.93	0.987	0.806	1.0	0.968
Compound_845	CCCCCCCCN(c1nc(nc(n1)N(CCCCCC)CCCCCC)N(CCCC)CCCC)CCCCCCCC	0.737	0.492	0.025	0.451	0.094	0.835	0.726	0.871	0.833	0.693	0.089
Compound_846	CN(CCOC(OCCN(C)C)OCCN(C)C)C	0.075	0.096	0.003	0.108	0.036	0.011	0.012	0.145	0.136	0.026	0.573
Compound_847	COc1ccc2c(c1)oc(c2)C1N(C)c2c([NH+]1Cc1ccccc1)cccc2	0.45	0.642	0.981	0.438	0.771	0.646	0.935	0.771	0.427	0.557	0.805
Compound_848	CCN1CCSC1=Cc1sc2c([n+]1C)ccc(c2)N(=O)=O	0.601	0.666	0.463	0.397	0.284	0.731	0.808	0.513	0.643	0.848	0.75
Compound_849	NCCNCCNCC(O)C	0.001	0.137	0.003	0.231	0.01	0.0	0.0	0.003	0.007	0.026	0.071
Compound_850	CC1(CC)CC(=O)OC1=O	0.63	0.17	0.27	0.515	0.068	0.03	0.976	0.98	0.563	0.062	0.675
Compound_851	CCCCCCCCCCCCC(C(=O)Cl)Oc1ccc(c(c1)C(C)(C)C)OC(=O)C	0.844	0.351	0.309	0.747	0.252	0.335	0.373	0.926	0.525	0.975	0.774
Compound_852	CCCCC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)Cl)C(=O)CO	0.983	1.0	0.367	0.99	0.733	0.898	0.392	0.071	0.338	0.195	0.111
Compound_853	CC(C(=C(O)O)Br)Br	0.831	0.343	0.183	0.613	0.247	0.046	0.992	0.726	0.734	0.869	0.897
Compound_854	[O-]CCOCCCC	0.849	0.124	0.184	0.656	0.059	0.071	0.998	0.573	0.666	0.999	0.883
Compound_855	CC(CC(=O)OC1CCCC=C1)C	0.928	0.255	0.604	0.551	0.515	0.086	0.795	0.979	0.532	0.994	0.089
Compound_856	CCCCCCCCCCC(CN(CCC(=O)N(CCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])CCO)C)O	0.255	0.185	0.078	0.375	0.074	0.384	0.028	0.13	0.407	0.061	0.38
Compound_857	CCN(CCOC(=O)C(Cc1ccc2c(c1)cccc2)CC1CCCO1)CC	0.419	0.643	0.022	0.236	0.104	0.128	0.262	0.281	0.205	0.674	0.402
Compound_858	CCN1CCCC(=O)C1	0.266	0.238	0.129	0.126	0.008	0.008	0.005	0.092	0.26	0.751	0.103
Compound_859	OCC(OCC(OC(CO)CO)CO)COC(COC(CO)CO)CO	0.593	0.106	0.081	0.464	0.21	0.697	0.067	0.228	0.334	0.711	0.555
Compound_860	CC(OC(=O)C=C)CCC	0.987	0.029	0.091	0.65	0.729	0.411	0.999	0.995	0.799	0.992	0.781
Compound_861	Cc1cc(C(c2ccccc2)C)c(cc1C)C(c1ccccc1)C	0.658	0.399	0.75	0.523	0.735	0.738	0.982	0.601	0.828	0.999	0.829
Compound_862	Cc1ccc2c([n+]1CCCS(=O)(=O)[O-])cccc2	0.318	0.551	0.496	0.54	0.155	0.699	0.074	0.873	0.401	0.035	0.456
Compound_863	OC(=O)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCNC(=N)N	0.04	0.477	0.033	0.152	0.251	0.688	0.911	0.018	0.12	0.0	0.035
Compound_864	CC(=O)OCCCc1ccccn1	0.273	0.309	0.306	0.586	0.104	0.218	0.043	0.864	0.88	0.004	0.432
Compound_865	CC(C1CCCCC1)CC(C1CCCCC1)(CC(C1CCCCC1)(C)C)C	0.993	0.346	0.285	0.435	0.683	0.673	0.981	0.548	0.894	0.993	0.366
Compound_866	Clc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)Cl	0.783	0.616	0.995	0.747	0.728	0.555	0.905	0.907	0.442	0.998	0.754
Compound_867	COc1cccc2c1nc1ccccc1[n+]2C	0.43	0.819	0.702	0.657	0.375	0.542	0.232	0.384	0.573	0.673	0.941
Compound_868	CCCCCCCCCCCCCC(OS(=O)(=O)[O-])OC(=O)C	0.937	0.008	0.029	0.4	0.093	0.277	0.997	0.983	0.381	0.945	0.331
Compound_869	CCCCCCCCCCCC(=O)NCCNCCNCCN	0.078	0.071	0.002	0.196	0.011	0.148	0.166	0.008	0.312	0.458	0.173
Compound_870	BrCc1c(F)c(F)cc(c1F)F	0.919	0.103	0.824	0.717	0.33	0.252	0.999	0.997	0.468	0.999	0.487
Compound_871	O=N(=O)c1c(N(=O)=O)c(cc(c1N(=O)=O)N)N(=O)=O	0.932	0.225	0.966	0.503	0.514	0.208	0.8	0.987	0.787	0.996	0.824
Compound_872	CCCCCCCCCCCCOC(=O)C(Cc1ccc(c(c1)O)O)N	0.489	0.523	0.24	0.582	0.215	0.095	0.062	0.114	0.34	0.142	0.199
Compound_873	O=C(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C	0.203	0.263	0.343	0.373	0.154	0.378	0.008	0.048	0.215	0.065	0.481
Compound_874	COC(=O)C(C(=O)OC)(Br)Br	0.852	0.038	0.611	0.676	0.612	0.192	0.95	0.977	0.699	0.164	0.943
Compound_875	O=C1C(CCCC1=C1CCCCC1)C1=CCCCC1	0.969	0.47	0.821	0.596	0.644	0.564	0.991	0.718	0.657	0.999	0.903
Compound_876	COc1cc(c(cc1SCCCC)Cl)[N+]#N	0.635	0.479	0.586	0.697	0.75	0.665	0.96	0.465	0.59	0.97	0.908
Compound_877	CCCCCCCC[Sn](OC(=O)C=CC(=O)OCC)(OC(=O)C=CC(=O)OCC)OC(=O)C=CC(=O)OCC	0.892	0.074	0.483	0.76	0.996	0.997	1.0	0.996	0.924	0.999	0.747
Compound_878	O=C(C1CC=CCC1(C)C(=O)OCC1CO1)OCC1CO1	0.925	0.315	0.236	0.742	0.934	0.234	0.892	0.961	0.872	0.996	0.915
Compound_879	CCCCCCCCCCCCOC(=O)C1=C(C)NC(=C(C1)C(=O)OCCCCCCCCCCCC)C	0.522	0.527	0.412	0.645	0.534	0.611	0.691	0.104	0.854	0.928	0.765
Compound_880	IC[N+](C)(C)C	0.634	0.371	0.19	0.619	0.184	0.144	0.057	0.94	0.223	0.323	0.403
Compound_881	CC(=O)c1ccc(cc1)OS(=O)(=O)[O-]	0.754	0.336	0.575	0.407	0.138	0.886	0.939	0.493	0.374	0.78	0.235
Compound_882	O=C(C(=C)C)OC1C(C)(C)C(C1(C)C)OC(=O)C(=C)C	0.975	0.276	0.042	0.551	0.776	0.595	0.989	0.893	0.644	0.992	0.838
Compound_883	CC1(CCCCC)CCC(=O)O1	0.871	0.477	0.11	0.614	0.094	0.047	0.949	0.923	0.304	0.995	0.876
Compound_884	Cc1ccccc1Nc1cccc2c1c(ccc2)S(=O)(=O)O	0.65	0.392	0.887	0.387	0.599	0.663	0.956	0.756	0.435	0.571	0.265
Compound_885	Nc1ccc(c(c1)S(=O)(=O)O)N1N=C(C(C1=O)N=Nc1ccccc1S(=O)(=O)O)C(=O)O	0.478	0.458	0.935	0.399	0.633	0.645	0.078	0.118	0.404	0.015	0.281
Compound_886	OC(COc1cccc2c1cc([nH]2)C)CNC(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C	0.355	0.644	0.289	0.2	0.411	0.669	0.059	0.055	0.238	0.314	0.443
Compound_887	CCCCOc1cc(N2CCCC2)c(cc1[N+]#N)OCCCC	0.339	0.555	0.157	0.574	0.388	0.376	0.151	0.805	0.529	0.173	0.526
Compound_888	COC(=O)C1C(C1(C)C)C(OC)OC	0.64	0.156	0.303	0.469	0.215	0.07	0.896	0.919	0.415	0.852	0.681
Compound_889	CCCCCCCCCCCCCCCCC(C(=O)OC)C(=O)O	0.669	0.021	0.057	0.292	0.138	0.076	0.972	0.542	0.17	0.314	0.534
Compound_890	Nc1ccc(cc1)N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O	0.823	0.346	1.001	0.681	0.871	0.676	0.816	0.947	0.511	0.157	0.37
Compound_891	OCCC(CCC(C(C)C)O)C	0.929	0.132	0.073	0.466	0.092	0.038	0.952	0.062	0.056	0.228	0.348
Compound_892	COC(CCCC(CC=CC(=CC(=O)O)C)C)(C)C	0.941	0.068	0.069	0.389	0.804	0.39	0.937	0.736	0.668	0.96	0.878
Compound_893	CC1=C(O)C(CCC1=O)C(=O)OC	0.822	0.47	0.149	0.554	0.007	0.014	0.714	0.966	0.269	0.137	0.55
Compound_894	CCC(C1CC(C=C1C(CC(=O)CC(=O)O)O)C(CC)C)C	0.856	0.465	0.028	0.187	0.83	0.124	0.601	0.904	0.369	0.989	0.759
Compound_895	CC(=O)OC1CC2CC(C1C)C2(C)C	0.944	0.559	0.035	0.507	0.648	0.599	0.267	0.601	0.553	0.994	0.605
Compound_896	COC(=O)C(c1ccccc1)(N(C)C)CC	0.055	0.384	0.01	0.19	0.01	0.01	0.011	0.781	0.188	0.002	0.113
Compound_897	OC(=O)CCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1nc(N)[nH]c2=O	0.499	0.568	0.025	0.33	0.203	0.338	0.005	0.003	0.432	0.007	0.412
Compound_898	COC1OC(C(C1)C=O)OC	0.647	0.2	0.16	0.582	0.056	0.424	0.996	0.965	0.593	0.055	0.686
Compound_899	O=c1cc(c2c(o1)c1CCCN3c1c(c2)CCC3)C(F)(F)F	0.756	0.559	0.603	0.599	0.929	0.488	0.992	0.83	0.85	0.836	0.755
Compound_900	O=c1oc2cc3N(C)CCCc3cc2c(c1)C(F)(F)F	0.858	0.51	0.194	0.555	0.952	0.489	0.985	0.679	0.581	0.206	0.7
Compound_901	CCOc1ccc(cc1)NC(=O)C(C(C)C)Br	0.236	0.435	0.777	0.629	0.82	0.657	0.066	0.462	0.311	0.32	0.445
Compound_902	CCO[Si](c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)OCC	0.456	0.567	0.908	0.528	0.939	0.547	0.999	0.085	0.492	0.982	0.536
Compound_903	CC(=O)N1CN(CN(CN(C1)C(=O)C)C(=O)C)C(=O)C	0.217	0.252	0.247	0.513	0.058	0.041	0.004	0.152	0.519	0.962	0.489
Compound_904	CCC=CCC1CCCC1=O	0.96	0.281	0.284	0.591	0.186	0.026	0.828	0.144	0.321	1.0	0.922
Compound_905	COc1cc2CN(CCc2cc1OCC(CNC(C)C)O)C(=O)C	0.075	0.557	0.013	0.189	0.005	0.065	0.001	0.128	0.21	0.035	0.072
Compound_906	CC(CC1OCCC(=C1)C)C	0.85	0.196	0.466	0.613	0.24	0.097	0.53	0.863	0.648	0.935	0.72
Compound_907	CC(CC1OCCC(=C)C1)C	0.928	0.225	0.387	0.525	0.114	0.01	0.915	0.835	0.511	0.915	0.709
Compound_908	CC1(C)C2CCC(C31CO3)C2	0.963	0.393	0.043	0.429	0.733	0.242	0.475	0.062	0.55	0.972	0.863
Compound_909	CC(=C)C(=O)OCC[N+](CC1CO1)(C)C	0.101	0.399	0.026	0.616	0.643	0.04	0.014	0.506	0.544	0.209	0.435
Compound_910	COC(=O)C(C(C(OC(C(OC(=C(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F	0.843	0.228	0.415	0.678	0.5	0.111	0.998	0.942	0.331	0.976	0.822
Compound_911	CCCC(C(=O)O)C(C)C	0.505	0.013	0.05	0.16	0.081	0.003	0.727	0.184	0.253	0.118	0.286
Compound_912	CC1OC2(OC1C)CCC(CC2)C(C)(C)C	0.932	0.418	0.151	0.425	0.344	0.36	0.882	0.519	0.364	0.978	0.65
Compound_913	CCCCCC1CCC(CC1)C(=O)Oc1ccc(cc1)C#N	0.945	0.499	0.299	0.66	0.931	0.526	0.96	0.837	0.391	0.983	0.759
Compound_914	Clc1ccc(c(c1)Cl)C=C(c1ccc(cc1N(=O)=O)C(F)(F)F)C(=O)O	0.587	0.668	0.68	0.502	0.979	0.756	0.99	0.989	0.417	0.987	0.949
Compound_915	Oc1cccc(c1Cc1ccccc1)Cc1ccccc1	0.7	0.542	0.826	0.639	0.965	0.823	0.908	0.989	0.76	0.965	0.609
Compound_916	CC1CC(=O)N(C1=O)c1cccc(c1)N1C(=O)CC(C1=O)C	0.821	0.428	0.269	0.506	0.378	0.228	0.776	0.105	0.561	0.147	0.446
Compound_917	CC(=O)O[Si]([Si](C)(C)C)(OC(=O)C)OC(=O)C	0.838	0.065	0.313	0.479	0.088	0.448	0.824	0.95	0.929	0.171	0.427
Compound_918	BrC(=C)C(=O)Nc1ccc(c(c1)S(=O)(=O)c1ccc(c(c1)S(=O)(=O)O)C)N=Nc1c(N)ccc2c1ccc(c2)S(=O)(=O)O	0.683	0.611	0.991	0.599	0.713	0.658	0.934	0.928	0.435	0.737	0.32
Compound_919	C=CC(=O)OC1CCC2C(C1)CCCC2	1.0	0.52	0.038	0.58	0.954	0.764	0.961	0.992	0.611	0.999	0.535
Compound_920	SC(=O)SSSSC(=O)S	0.809	0.163	0.047	0.26	0.588	0.442	0.766	0.038	0.625	0.974	0.727
Compound_921	C=CC(=O)OCC(OC(=O)Nc1ccc(c(c1)NC(=O)OC(COC(=O)C=C)C)C)C	0.84	0.498	0.948	0.781	0.606	0.748	0.595	0.972	0.624	0.552	0.5
Compound_922	Nc1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O	0.999	0.597	0.997	0.773	0.647	0.752	0.994	0.998	0.744	0.998	0.918
Compound_923	CC(C1SCC=N1)CC	0.333	0.393	0.321	0.466	0.117	0.055	0.237	0.46	0.625	0.714	0.775
Compound_924	CCCCC#CCCCCOC1CCCCO1	0.594	0.25	0.182	0.579	0.093	0.75	0.995	0.937	0.638	0.993	0.302
Compound_925	CC(CN(Cc1cc(CN(CC(O)C)CC(O)C)c(c(c1)CN(CC(O)C)CC(O)C)O)CC(O)C)O	0.05	0.292	0.022	0.213	0.018	0.499	0.025	0.112	0.403	0.106	0.051
Compound_926	O=C(C(c1ccccc1)OC1CCCCO1)c1ccccc1	0.425	0.584	0.542	0.576	0.143	0.924	0.926	0.654	0.278	0.572	0.64
Compound_927	CC(CCC=C(C)C)CCOC(=O)C(=C)C	0.974	0.021	0.254	0.719	0.407	0.084	0.98	0.993	0.867	0.999	0.952
Compound_928	CCCCOC(=O)Sc1nnnn1c1ccccc1	0.446	0.563	0.126	0.548	0.241	0.711	0.232	0.129	0.602	0.014	0.717
Compound_929	Oc1cc(Cl)c[nH]c1=O	0.183	0.375	0.115	0.508	0.449	0.162	0.598	0.058	0.425	0.192	0.342
Compound_930	CCCCC1OC1CCCC	0.96	0.31	0.117	0.562	0.286	0.177	0.994	0.973	0.575	1.0	0.914
Compound_931	[S-]C(=S)NC(O)C	0.032	0.131	0.16	0.461	0.018	0.198	0.001	0.18	0.615	0.93	0.684
Compound_932	CCC(c1ccccc1)C(=N)NO	0.149	0.389	0.396	0.41	0.03	0.783	0.148	0.344	0.412	0.509	0.347
Compound_933	CC(=O)C(c1ccccc1)c1ccc(cc1)Cl	0.613	0.579	0.76	0.543	0.452	0.542	0.771	0.28	0.356	0.995	0.941
Compound_934	CCCC(OC(=O)C=C)O	0.933	0.081	0.109	0.638	0.44	0.522	0.997	0.998	0.75	0.776	0.247
Compound_935	N#Cc1ccc2c(c1)n(CCOC(=O)C)c(=CC=CC1N(CCOC(=O)C)c3c([NH+]1CC)ccc(c3)C#N)n2CC	0.589	0.612	0.878	0.573	0.696	0.437	0.674	0.818	0.727	0.84	0.644
Compound_936	CC(=O)C1CCC2=CCCC(C2C1)(C)C	0.994	0.568	0.919	0.643	0.304	0.053	0.101	0.822	0.523	1.0	0.476
Compound_937	CCCCC(C(=O)OCC1CCC(CC1)COC(=O)C(CCCC)CC)CC	0.789	0.063	0.125	0.66	0.112	0.079	0.983	0.391	0.495	0.992	0.693
Compound_938	CC=C(C=O)Cl	0.937	0.227	0.6	0.718	0.403	0.223	1.0	0.998	0.958	1.0	0.98
Compound_939	CC(=O)Oc1ccccc1C(=O)Oc1cccc2c1c(OC(=O)c1ccccc1OC(=O)C)c1c(c2)cccc1O	0.768	0.823	0.231	0.742	0.99	0.926	0.767	0.384	0.731	0.07	0.757
Compound_940	ClCC(COCC(C)C)O	0.711	0.142	0.017	0.537	0.079	0.085	0.977	0.406	0.511	0.606	0.793
Compound_941	CC1=CCC(CC1)C(Cl)(C)C	0.987	0.19	0.666	0.688	0.39	0.064	0.933	0.844	0.817	0.993	0.728
Compound_942	Nc1ccc(cc1Cl)C(F)(F)F	0.887	0.385	0.964	0.651	0.474	0.282	0.997	0.962	0.841	0.991	0.549
Compound_943	c1ccc2c(c1)c1ccc(cc1C2)c1ccc2c(c1)Cc1c2cccc1	0.923	0.732	0.914	0.768	0.921	0.795	0.983	0.942	0.898	0.996	0.927
Compound_944	CCN(c1ccc(cc1)CC1C(O)c2c(C1=O)cccc2)CC	0.444	0.807	0.208	0.342	0.766	0.956	0.088	0.503	0.399	0.188	0.662
Compound_945	CC(OC(=O)C1CCC(=O)N1)C	0.017	0.211	0.062	0.3	0.047	0.022	0.02	0.033	0.413	0.007	0.027
Compound_946	CCOC1CC2CC1C1C2CC=C1	0.976	0.414	0.219	0.48	0.788	0.15	0.21	0.225	0.384	1.0	0.949
Compound_947	CCC(C1CCCCC1(C#C)OC(=O)C)C	0.958	0.408	0.039	0.522	0.192	0.288	0.932	0.927	0.179	0.998	0.395
Compound_948	SCCN(C(C)C)C(C)C	0.129	0.17	0.164	0.075	0.104	0.341	0.05	0.347	0.692	0.062	0.468
Compound_949	CCOc1ccc(cc1)C(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C	0.894	0.9	0.939	0.768	0.987	0.996	0.67	0.907	0.191	1.0	0.332
Compound_950	CCCCCCCCCCCCCCCCOC(=O)C(N)C	0.324	0.062	0.052	0.548	0.08	0.038	0.333	0.039	0.548	0.78	0.305
Compound_951	CCOC(=O)C(c1cccc2c1occ2c1ccccc1)(O)C	0.147	0.581	0.973	0.739	0.133	0.289	0.979	0.871	0.108	0.071	0.854
Compound_952	NCCCNCCCOCCCCCCCCCCC(C)C	0.09	0.165	0.076	0.36	0.02	0.111	0.242	0.024	0.125	0.056	0.115
Compound_953	Nc1nc(NCCNc2nc(N)nc(n2)N)nc(n1)N	0.222	0.58	0.638	0.36	0.052	0.165	0.001	0.117	0.635	0.036	0.684
Compound_954	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCO	0.663	0.309	0.071	0.628	0.821	0.076	0.898	0.767	0.424	0.013	0.648
Compound_955	CCCCCCCCCCCCCC=CCC1CC(=O)OC1=O	0.939	0.189	0.483	0.639	0.528	0.135	1.0	0.994	0.836	0.999	0.798
Compound_956	CC(NN=C1CCCCC1)(C)C	0.352	0.29	0.549	0.509	0.078	0.204	0.165	0.637	0.378	0.097	0.228
Compound_957	CCc1nc(c(o1)CC)C	0.296	0.407	0.629	0.514	0.277	0.465	0.591	0.844	0.886	0.902	0.831
Compound_958	CCc1nc(c(o1)CC)CC	0.378	0.389	0.583	0.495	0.28	0.471	0.771	0.897	0.886	0.961	0.822
Compound_959	OC=C1CC2(C)C(=CC1=O)CCC1C2CCC2(C1CCC2O)C	0.932	1.0	0.041	0.834	0.949	0.928	0.037	0.929	0.1	0.974	0.101
Compound_960	[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])Nc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)N1CCOCC1)Nc1nc(Nc2cccc(c2)S(=O)(=O)[O-])nc(n1)N1CCOCC1	0.953	0.477	0.54	0.414	0.826	0.654	0.986	0.903	0.445	0.234	0.816
Compound_961	BrCC(COS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)Br	0.746	0.577	0.904	0.791	0.468	0.693	0.876	0.899	0.337	0.76	0.306
Compound_962	CCCCOCCOCC(OCC(O)C)C	0.694	0.094	0.028	0.616	0.139	0.202	0.365	0.349	0.446	0.91	0.749
Compound_963	Fc1ccc(c(c1)F)c1ccc(cc1)C(=O)C	0.974	0.395	0.815	0.776	0.152	0.419	0.859	0.601	0.465	0.953	0.591
Compound_964	CCCCCCCCCC[N+](CC(=O)Nc1ccc(cc1)F)(C)C	0.498	0.509	0.581	0.729	0.181	0.244	0.097	0.216	0.561	0.031	0.144
Compound_965	CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC[N+](Cc1ccccc1)(C)C	0.615	0.6	0.722	0.686	0.814	0.886	0.631	0.948	0.573	0.287	0.669
Compound_966	CCCCCCCCCCCCCCCCOC(=O)C(CCCCN)N	0.167	0.082	0.015	0.414	0.041	0.033	0.114	0.011	0.328	0.043	0.065
Compound_967	CCOC(=O)C(CCCNC(=N)N)N	0.029	0.101	0.05	0.341	0.028	0.143	0.0	0.044	0.188	0.006	0.041
Compound_968	O=COC1CC2CC1CC2	0.88	0.458	0.182	0.464	0.229	0.171	0.943	0.9	0.53	0.992	0.434
Compound_969	O=C(OC(C)(C)C)NC(C(=O)NCC(=O)Oc1cc(Cl)c(cc1Cl)Cl)C	0.207	0.555	0.174	0.436	0.53	0.494	0.011	0.859	0.412	0.679	0.127
Compound_970	O=C1c2ccccc2C(=O)c2c1c(c(cc2)S(=O)(=O)O)S(=O)(=O)O	0.505	0.523	0.725	0.358	0.831	0.662	0.616	0.711	0.367	0.853	0.132
Compound_971	CC(Cc1cccc2c1cccc2)(C)C	0.859	0.556	0.835	0.596	0.222	0.208	0.91	0.886	0.682	0.998	0.79
Compound_972	CCC(CO)(O)C	0.582	0.101	0.103	0.478	0.049	0.033	0.915	0.097	0.218	0.05	0.272
Compound_973	CC(C(=O)N(C)C)Cc1ccccc1	0.188	0.267	0.518	0.542	0.004	0.065	0.097	0.124	0.47	0.233	0.074
Compound_974	OCC(=O)C12OCCCCOC1CC1C2(C)CC(O)C2C1CCC1=CC(=O)C=CC21C	0.976	0.99	0.032	0.964	0.857	0.914	0.183	0.776	0.198	0.343	0.141
Compound_975	O=CC(c1ccc(cc1)CC(C)C)C	0.439	0.092	0.363	0.517	0.041	0.184	0.834	0.277	0.466	0.971	0.306
Compound_976	O=C1OC2(c3c1cccc3)OC=C(C2=O)c1ccccc1	0.682	0.587	0.827	0.579	0.017	0.279	0.998	0.112	0.487	0.179	0.969
Compound_977	COc1cc(O)ccc1c1c(Cc2ccc(c(c2)O)O)c2oc3cc(=O)c(cc3cc2c2c1cc(OC)c(c2OC)O)O	0.784	0.838	0.845	0.718	0.99	0.791	0.572	0.988	0.435	0.137	0.678
Compound_978	CC(C(=O)O)CNC(=O)c1ccccc1	0.027	0.2	0.063	0.113	0.003	0.112	0.025	0.02	0.149	0.001	0.008
Compound_979	Clc1c(Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])nc(nc1C)S(=O)(=O)C	0.631	0.46	0.974	0.511	0.697	0.682	0.815	0.982	0.416	0.746	0.5
Compound_980	NCCCC=CCCC=CCCC(=O)O	0.037	0.101	0.043	0.071	0.169	0.009	0.001	0.004	0.134	0.005	0.086
Compound_981	O=CCCC=CCCC(=O)O	0.428	0.069	0.095	0.119	0.365	0.265	0.999	0.311	0.339	0.912	0.27
Compound_982	NC(=O)CC(C(=O)O)NC(=O)OC=C	0.039	0.147	0.01	0.135	0.214	0.039	0.005	0.057	0.345	0.025	0.356
Compound_983	CN(c1ccc(cc1)C=Nc1ccccc1C(=O)O)C	0.431	0.757	0.653	0.322	0.648	0.471	0.491	0.155	0.798	0.616	0.5
Compound_984	CCCC=CCCC=O	0.819	0.09	0.248	0.588	0.156	0.129	0.999	0.944	0.879	1.0	0.867
Compound_985	CCOC(=O)C1CC2CCN1CC2	0.156	0.284	0.453	0.236	0.024	0.017	0.002	0.06	0.179	0.956	0.288
Compound_986	COc1cc(ccc1OC)CC(C(=O)O)(N)C	0.085	0.111	0.055	0.227	0.016	0.166	0.441	0.002	0.238	0.002	0.024
Compound_987	COC(=O)c1ccc(cc1C(=O)O)C(=O)c1cccc(c1)N	0.461	0.709	0.331	0.448	0.045	0.347	0.999	0.073	0.633	0.143	0.66
Compound_988	ON=Cc1cnc2c(c1)cccc2	0.552	0.607	0.98	0.572	0.173	0.39	0.045	0.949	0.759	0.859	0.919
Compound_989	CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCC	0.964	0.009	0.461	0.741	0.438	0.112	0.999	0.969	0.416	1.0	0.942
Compound_990	CCCCCCC1C(=O)CCC1C(=O)OCC	0.849	0.388	0.34	0.606	0.012	0.042	0.697	0.207	0.434	0.977	0.843
Compound_991	CCC(C1CCCCC1(O)C#C)C	0.951	0.361	0.022	0.475	0.138	0.287	0.791	0.334	0.546	0.97	0.5
Compound_992	CC(CCCCCc1c(cc(cc1N(=O)=O)O)N(=O)=O)C	0.916	0.337	0.689	0.497	0.795	0.463	0.973	0.872	0.34	0.958	0.908
Compound_993	CC(C=NCCN1CCN(CC1)C=C(C)C)C	0.066	0.387	0.147	0.167	0.043	0.005	0.002	0.532	0.174	0.025	0.141
Compound_994	CC1=NN(C(=O)C1C)c1ccc(cc1)S(=O)(=O)O	0.519	0.318	0.818	0.299	0.385	0.512	0.197	0.043	0.398	0.017	0.197
Compound_995	N#CC1CC2CCC1(OC)C=C2	0.981	0.491	0.003	0.501	0.802	0.633	0.186	0.878	0.65	0.829	0.916
Compound_996	NC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3	0.38	0.461	0.383	0.135	0.201	0.645	0.128	0.175	0.343	0.059	0.375
Compound_997	COc1cc(Cl)ccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.794	0.594	0.997	0.723	0.711	0.733	0.827	0.871	0.613	0.579	0.771
Compound_998	O=CCCC=CCCC=CCCC(=O)O	0.282	0.069	0.095	0.119	0.426	0.277	0.985	0.311	0.339	0.912	0.27
Compound_999	CC(C(=O)OCC=C)Cl	0.963	0.066	0.638	0.738	0.646	0.038	0.998	0.999	0.511	0.997	0.927
Compound_1000	[NH3+]c1ccc(c(c1)O)[NH3+]	0.768	0.446	0.871	0.482	0.302	0.162	0.992	0.781	0.706	0.902	0.99