Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCOC(=O)c1cccc(c1)C(=O)OCC	0.54	0.132	0.958	0.635	0.054	0.159	0.983	0.013	0.629	0.731	0.568
Compound_2	O=C1O/C(=C/c2ccc3c(n2)cccc3)/c2c1cccc2	0.845	0.682	0.997	0.615	0.911	0.91	0.995	0.852	0.666	0.391	0.9
Compound_3	SCC(=O)OCC(COC(=O)CS)O	0.588	0.101	0.032	0.583	0.254	0.226	0.037	0.058	0.786	0.615	0.718
Compound_4	CCOC(=O)/C=C(/Nc1ccc(cc1Cl)Cl)\NNc1c(Cl)cc(cc1Cl)Cl	0.634	0.688	0.995	0.616	0.685	0.697	0.998	0.995	0.461	0.859	0.363
Compound_5	CNc1ccccc1Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O	0.937	0.645	0.954	0.508	0.785	0.241	0.542	0.994	0.686	0.997	0.965
Compound_6	CNc1nc2ccccc2nc1NC	0.189	0.835	0.736	0.479	0.368	0.362	0.006	0.201	0.294	0.309	0.737
Compound_7	CCCCCCCCCCCCCCCCCCOc1cc(c2ccccc2)c(c(c1)c1ccccc1)O	0.975	0.664	0.538	0.77	0.979	0.94	0.365	0.982	0.848	0.826	0.966
Compound_8	COc1ccc(cc1)c1cc2c(s1)cc(cc2)OC	0.872	0.783	0.996	0.87	0.682	0.754	0.892	0.991	0.846	0.959	0.637
Compound_9	N[C@H]1CC[C@H]2C[C@@H]1C2(C)C	0.297	0.369	0.085	0.294	0.266	0.601	0.006	0.015	0.511	0.094	0.224
Compound_10	COc1ccc(cc1O)N(=O)=O	0.979	0.216	0.596	0.596	0.603	0.298	0.991	0.833	0.493	0.984	0.932
Compound_11	NNC(=O)c1ccc(cc1)N(=O)=O	0.708	0.3	0.971	0.416	0.137	0.505	0.938	0.875	0.595	0.209	0.42
Compound_12	Ic1ccc(cc1)N(=O)=O	0.989	0.11	0.87	0.677	0.288	0.098	0.999	0.965	0.435	0.997	0.782
Compound_13	Cc1ccc(c(c1)C)NC(=O)c1ccc(c(c1)N)C	0.705	0.693	0.962	0.634	0.185	0.856	0.931	0.163	0.664	0.764	0.837
Compound_14	Cc1cc(C)c(cc1S(=O)(=O)O)N	0.274	0.195	0.958	0.274	0.69	0.595	0.926	0.026	0.419	0.01	0.129
Compound_15	Cc1cc(C)c(c(c1)O)C(=O)O	0.325	0.183	0.338	0.272	0.198	0.256	0.196	0.229	0.703	0.251	0.031
Compound_16	Oc1ccc(c2c1C(=O)c1c(C2=O)cccc1NC(=O)c1ccccc1)NC(=O)c1ccccc1	0.838	0.804	0.991	0.782	0.955	0.855	0.879	0.988	0.791	0.923	0.923
Compound_17	CC(P(c1ccccc1)c1ccccc1)C	0.448	0.401	0.425	0.504	0.896	0.636	0.992	0.214	0.824	0.989	0.794
Compound_18	OC(=O)COc1cc(ccc1N)N(=O)=O	0.398	0.301	0.771	0.363	0.108	0.3	0.974	0.855	0.33	0.242	0.696
Compound_19	CC(=O)Nc1ccc(cc1N)N	0.748	0.276	0.705	0.481	0.142	0.363	0.922	0.048	0.87	0.588	0.615
Compound_20	Nc1ccc(cc1)OCc1ccccc1	0.619	0.812	0.889	0.686	0.697	0.983	0.994	0.793	0.849	0.956	0.967
Compound_21	ClCCN(c1ccc(c(c1)C)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.889	0.562	0.981	0.686	0.801	0.777	0.997	0.979	0.693	0.9	0.853
Compound_22	Oc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)O)N	0.731	0.774	0.976	0.77	0.857	0.873	0.987	0.979	0.774	0.602	0.994
Compound_23	Clc1cc(Cl)c2c(c1)C(=O)C(=O)N2	0.653	0.421	0.787	0.573	0.524	0.602	0.995	0.831	0.433	0.848	0.734
Compound_24	C/C=C/c1ccccc1	0.929	0.234	0.876	0.745	0.039	0.041	0.995	0.881	0.967	0.997	0.202
Compound_25	CC(=O)Nc1ccc(c(c1)N)C	0.397	0.227	0.862	0.586	0.094	0.174	0.821	0.032	0.836	0.077	0.337
Compound_26	CC(=O)Nc1cc(C)ccc1O	0.424	0.397	0.434	0.477	0.276	0.174	0.06	0.048	0.662	0.075	0.261
Compound_27	COc1ccc(cc1NC(=O)CC(=O)C)OC	0.375	0.341	0.799	0.585	0.218	0.177	0.735	0.023	0.429	0.166	0.094
Compound_28	CCCCCCCCCc1ccc(c(c1)C=O)O	0.959	0.34	0.14	0.619	0.476	0.95	0.181	0.91	0.93	0.985	0.783
Compound_29	CC(=S)Nc1ccccc1	0.743	0.222	0.629	0.454	0.06	0.647	0.991	0.903	0.959	0.999	0.616
Compound_30	CCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1	0.756	0.27	0.864	0.59	0.104	0.538	0.948	0.896	0.484	0.886	0.19
Compound_31	COc1ccc(cc1N)NC(=O)C	0.163	0.352	0.949	0.65	0.09	0.178	0.162	0.035	0.836	0.071	0.242
Compound_32	CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1	0.866	0.218	0.471	0.657	0.466	0.082	0.998	0.835	0.199	0.997	0.53
Compound_33	CCN(c1ccc(c(c1)N)C)C(=O)C	0.313	0.321	0.465	0.542	0.064	0.173	0.028	0.108	0.731	0.157	0.097
Compound_34	COc1cc(Cl)c(cc1N)C	0.629	0.318	0.964	0.636	0.456	0.365	0.977	0.348	0.87	0.943	0.782
Compound_35	CCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.585	0.662	0.977	0.566	0.863	0.846	0.138	0.78	0.587	0.052	0.461
Compound_36	ClN=C1C=CC(=NCl)C=C1	0.768	0.562	0.637	0.67	0.265	0.08	0.982	0.939	0.945	0.995	0.71
Compound_37	Nc1ccc2c(c1)c1ccccc1[nH]2	0.905	0.817	0.988	0.617	0.701	0.731	0.995	0.936	0.961	0.983	0.974
Compound_38	CCOC(=O)CN=N#N	0.424	0.128	0.517	0.542	0.037	0.006	0.186	0.539	0.272	0.556	0.484
Compound_39	COc1ccc(cc1N(=O)=O)CCl	0.893	0.258	0.867	0.786	0.838	0.73	0.989	0.783	0.81	0.981	0.925
Compound_40	Clc1cc(c(cc1Cl)Cl)S(=O)(=O)O	0.667	0.455	0.955	0.526	0.692	0.716	0.968	0.975	0.448	0.966	0.056
Compound_41	NCC(=O)NCC(=O)NCC(=O)NCC(=O)O	0.003	0.064	0.002	0.181	0.069	0.001	0.001	0.003	0.09	0.02	0.111
Compound_42	CCOC(=O)NCC(=O)CCl	0.163	0.073	0.772	0.403	0.403	0.093	0.099	0.979	0.313	0.35	0.53
Compound_43	Clc1ccc(cc1)I	0.959	0.191	0.821	0.595	0.267	0.184	0.999	0.473	0.666	0.998	0.236
Compound_44	CN(C1=C[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)ccc(c1)Nc1ccccc1)C	0.688	0.799	0.372	0.505	0.885	0.69	0.248	0.98	0.634	0.696	0.889
Compound_45	NC1=C(C)[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)ccc(c1)Nc1ccccc1	0.582	0.805	0.188	0.532	0.903	0.656	0.669	0.971	0.653	0.882	0.963
Compound_46	O=C1CCC(=O)CC1	0.941	0.13	0.298	0.472	0.05	0.057	0.85	0.673	0.549	0.98	0.752
Compound_47	Oc1ccc(cc1)S	0.839	0.279	0.846	0.588	0.259	0.367	0.912	0.283	0.941	0.702	0.636
Compound_48	Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1C(=O)O	0.75	0.799	0.302	0.371	0.976	0.791	0.953	0.059	0.625	0.246	0.769
Compound_49	CCCCCOC(=O)CS	0.732	0.051	0.06	0.709	0.118	0.224	0.998	0.465	0.618	0.983	0.872
Compound_50	CCCCCCCCCCCCOC(=O)CCS	0.818	0.046	0.087	0.729	0.203	0.286	0.998	0.794	0.773	0.993	0.816
Compound_51	CCOC(=O)CC(=O)CCl	0.799	0.103	0.268	0.719	0.464	0.175	0.999	0.989	0.511	0.982	0.967
Compound_52	CCCCN(c1nc(Cl)nc(n1)Cl)C1CC(C)(C)NC(C1)(C)C	0.036	0.47	0.008	0.361	0.031	0.49	0.052	0.249	0.595	0.907	0.109
Compound_53	FC(c1ccc2c(c1)[n+](CCCCS(=O)(=O)[O-])c(n2C)C)(F)F	0.353	0.482	0.071	0.545	0.115	0.279	0.109	0.746	0.28	0.035	0.487
Compound_54	Cn1c(=CC=Cc2n(C)c3c([n+]2CCCS(=O)(=O)[O-])cc(cc3)C(F)(F)F)n(c2c1ccc(c2)C(F)(F)F)CCCS(=O)(=O)[O-]	0.645	0.619	0.158	0.523	0.687	0.76	0.865	0.761	0.339	0.367	0.521
Compound_55	OC(=O)CN1C(=S)SC(=CC=c2oc3c(n2Cc2ccccc2)cccc3)C1=O	0.54	0.519	0.097	0.33	0.409	0.716	0.757	0.12	0.866	0.874	0.437
Compound_56	CCn1c(C)[n+](c2c1cc(Cl)c(c2)C(F)(F)F)CCCCS(=O)(=O)[O-]	0.446	0.589	0.15	0.632	0.558	0.759	0.833	0.923	0.267	0.909	0.495
Compound_57	COc1ccc2c(c1)ccc(=O)n2CC	0.176	0.742	0.963	0.659	0.62	0.77	0.053	0.131	0.905	0.078	0.257
Compound_58	O=C(NC(=O)C)NC(=O)C	0.196	0.104	0.124	0.23	0.031	0.017	0.012	0.018	0.482	0.313	0.347
Compound_59	Pc1ccccc1	0.935	0.207	0.819	0.559	0.143	0.025	0.999	0.822	0.979	0.998	0.415
Compound_60	CCCCCOCc1ccccc1	0.499	0.132	0.402	0.629	0.042	0.153	0.987	0.525	0.698	0.999	0.829
Compound_61	NC(=O)CCC(=O)O	0.016	0.014	0.01	0.064	0.037	0.008	0.19	0.007	0.353	0.0	0.022
Compound_62	NCCCNCCCNCCNCCCNCCCN	0.018	0.083	0.017	0.311	0.031	0.054	0.002	0.021	0.118	0.091	0.203
Compound_63	CCCCCCCSC	0.846	0.064	0.286	0.598	0.247	0.072	0.998	0.957	0.579	0.999	0.865
Compound_64	Clc1ccc2c(c1)nc1c(n2)n(c(=CC=C2C(=NN(C2=O)c2ccccc2)C)n1c1ccccc1)c1ccccc1	0.633	0.718	0.997	0.577	0.614	0.739	0.811	0.615	0.402	0.012	0.095
Compound_65	COC(=O)C[C@@H](C(=O)OC)N	0.083	0.072	0.058	0.356	0.028	0.004	0.018	0.059	0.49	0.023	0.166
Compound_66	OC1(CCN(CC1)Cc1ccccc1)c1ccccc1	0.031	0.331	0.15	0.147	0.091	0.609	0.001	0.007	0.254	0.026	0.097
Compound_67	CC(=O)NCCSSCCNC(=O)C	0.063	0.089	0.014	0.287	0.059	0.018	0.001	0.016	0.43	0.178	0.376
Compound_68	CCCCCCI	0.957	0.109	0.309	0.704	0.126	0.175	0.995	0.997	0.827	1.0	0.813
Compound_69	O=CCCCCCCC=O	0.967	0.087	0.273	0.473	0.085	0.574	0.999	0.957	0.673	0.993	0.915
Compound_70	OCc1cc(Cl)ccc1OCC(=O)O	0.054	0.174	0.756	0.47	0.089	0.068	0.013	0.069	0.175	0.984	0.492
Compound_71	O=C1C=C(C)Sc2c(N1)cccc2	0.432	0.539	0.97	0.654	0.711	0.233	0.915	0.913	0.665	0.989	0.521
Compound_72	CCn1c2ccc(cc2c2c1cccc2)N=C1C(=C(Cl)C(=Nc2ccc3c(c2)c2ccccc2n3CC)C(=C1Cl)Cl)Cl	0.526	0.747	0.959	0.715	0.962	0.909	0.999	0.851	0.429	0.942	0.683
Compound_73	OS(=O)(=O)c1cccc2c1ccc1c2n[nH]n1	0.612	0.451	0.933	0.415	0.665	0.618	0.856	0.66	0.449	0.048	0.332
Compound_74	Cc1cc(cc(c1N)Cl)S(=O)(=O)O	0.32	0.305	0.943	0.38	0.673	0.638	0.949	0.055	0.356	0.306	0.188
Compound_75	Cc1cc(N)c(c(c1)S(=O)(=O)O)O	0.307	0.261	0.811	0.308	0.424	0.616	0.364	0.01	0.412	0.065	0.41
Compound_76	CC1=NN(C(=O)C1)c1c(C)cc(cc1Cl)S(=O)(=O)O	0.384	0.428	0.892	0.391	0.677	0.647	0.892	0.228	0.405	0.242	0.258
Compound_77	Nc1cc(cc(c1C)Cl)S(=O)(=O)O	0.418	0.305	0.877	0.313	0.729	0.638	0.963	0.044	0.406	0.306	0.188
Compound_78	OC(=O)c1cccc(c1N)Cl	0.375	0.407	0.512	0.354	0.34	0.16	0.988	0.028	0.573	0.217	0.803
Compound_79	O=C(OCC1CCC=CC1)CCCCC(=O)OCC1CCC=CC1	0.759	0.348	0.413	0.704	0.734	0.599	0.925	0.856	0.306	0.999	0.881
Compound_80	C=CCN(c1c(C)cc(cc1C)OC(=O)NC)CC=C	0.125	0.555	0.864	0.551	0.292	0.311	0.017	0.974	0.441	0.368	0.223
Compound_81	Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)N	0.931	0.206	0.956	0.599	0.519	0.029	0.981	0.98	0.819	0.996	0.792
Compound_82	C=CC(=O)N1C(C)(C)CC(CC1(C)C)OC(=O)C(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C(=O)C=C)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.633	0.707	0.433	0.609	0.403	0.953	0.675	0.997	0.505	0.988	0.341
Compound_83	O=C1/C(=N/Nc2ccc(c(c2)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)O)S(=O)(=O)O)/C=Cc2c1c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O	0.571	0.463	0.985	0.544	0.732	0.658	0.889	0.67	0.435	0.076	0.174
Compound_84	CC1CCN(CC1)CN1CCC(CC1)C	0.227	0.307	0.086	0.145	0.02	0.053	0.001	0.151	0.583	0.074	0.056
Compound_85	NC(=S)Nc1c(C)cccc1C	0.44	0.301	0.607	0.352	0.059	0.419	0.911	0.012	0.938	0.784	0.356
Compound_86	O=C(Cc1ccccc1)NC(=O)N	0.039	0.164	0.036	0.202	0.016	0.169	0.557	0.01	0.446	0.006	0.087
Compound_87	Oc1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.939	0.196	0.551	0.571	0.468	0.242	0.982	0.909	0.65	0.982	0.954
Compound_88	NC(=O)Nc1cccc(c1)C	0.688	0.205	0.622	0.441	0.089	0.167	0.797	0.011	0.822	0.059	0.143
Compound_89	Oc1cc2cc(ccc2cc1N)S(=O)(=O)O	0.583	0.328	0.985	0.575	0.835	0.639	0.923	0.882	0.502	0.199	0.77
Compound_90	O=NN1C(C)(C)CC(=O)CC1(C)C	0.472	0.473	0.312	0.453	0.014	0.17	0.049	0.181	0.589	0.468	0.5
Compound_91	CNC(=O)Oc1cccc(c1)C(C)C	0.356	0.373	0.438	0.42	0.127	0.038	0.007	0.941	0.311	0.06	0.046
Compound_92	NC(=O)C1=NN(C(=O)C1)c1ccccc1	0.415	0.305	0.552	0.287	0.125	0.209	0.893	0.005	0.399	0.002	0.37
Compound_93	O=C1CC(=NN1c1ccc(cc1)N)C	0.694	0.3	0.879	0.508	0.052	0.393	0.865	0.065	0.408	0.003	0.353
Compound_94	O=C1CC(=NN1c1ccc(cc1)N(=O)=O)C	0.851	0.386	0.855	0.556	0.105	0.627	0.978	0.34	0.403	0.036	0.406
Compound_95	Cn1c(c[nH]c1=S)C(=O)O	0.047	0.373	0.002	0.153	0.075	0.159	0.031	0.016	0.485	0.456	0.579
Compound_96	[O-]C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1	0.064	0.397	0.161	0.39	0.007	0.049	0.301	0.928	0.195	0.978	0.489
Compound_97	BrCC(=O)OC(OC)(C)C	0.839	0.029	0.22	0.688	0.565	0.15	0.996	0.992	0.694	0.461	0.92
Compound_98	C=CC(=O)OCCOc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.582	0.319	0.584	0.766	0.695	0.954	0.252	0.977	0.873	0.98	0.117
Compound_99	CCCCCc1c(CCCCC)cccc1OP(=O)(O)O	0.406	0.472	0.515	0.328	0.314	0.019	0.648	0.056	0.762	0.972	0.679
Compound_100	Cc1ccc(cc1)S(=O)(=O)c1ccccc1	0.555	0.594	0.616	0.59	0.487	0.221	0.979	0.217	0.494	0.994	0.211
Compound_101	Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)Cl)Cl	0.249	0.37	0.774	0.506	0.676	0.718	0.352	0.926	0.391	0.983	0.5
Compound_102	Cc1cc(Cc2cc(C)cc(c2O)C2CCCC2)c(c(c1)C1CCCC1)O	0.697	0.607	0.272	0.613	0.795	0.933	0.064	0.834	0.76	0.722	0.429
Compound_103	Clc1ccc(c(c1N)Cl)C	0.895	0.173	0.898	0.554	0.336	0.098	0.996	0.211	0.755	0.985	0.249
Compound_104	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1Br)N(=O)=O)CCc1ccccc1	0.881	0.519	0.573	0.668	0.68	0.654	0.801	0.971	0.627	0.948	0.85
Compound_105	Clc1cc(ccc1N=Nc1ccc2c(c1)c1ccccc1[nH]2)N(=O)=O	0.971	0.695	0.999	0.66	0.899	0.705	0.998	0.992	0.754	0.995	0.954
Compound_106	COc1cccc2c1C(=O)c1c(C2=O)cccc1OC	0.712	0.811	0.897	0.708	0.653	0.727	0.987	0.165	0.839	0.059	0.981
Compound_107	Nc1cccc2c1C(=O)c1c(C2=O)c(N)ccc1N	0.822	0.57	0.961	0.701	0.45	0.104	0.993	0.964	0.822	0.742	1.001
Compound_108	C=CCCOC(=O)CCCCC(=O)O	0.416	0.201	0.156	0.34	0.487	0.121	0.476	0.852	0.277	0.755	0.694
Compound_109	CC(Nc1nc(nc(n1)c1ccccc1)Nc1cc(C(=O)C)c(c2c1C(=O)c1ccccc1C2=O)N)C	0.759	0.548	0.998	0.763	0.597	0.616	0.777	0.853	0.527	0.057	0.832
Compound_110	O=C1c2ccccc2C(=O)c2c1c(N)c(c(c2N)Br)Br	0.785	0.564	0.991	0.672	0.654	0.652	0.992	0.889	0.499	0.959	0.973
Compound_111	CC(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.599	0.359	0.946	0.42	0.768	0.662	0.665	0.242	0.467	0.614	0.729
Compound_112	O=C1c2ccccc2c2c3c1cccc3c(cc2)Cl	0.919	0.755	0.983	0.777	0.933	0.814	0.99	0.89	0.763	0.998	0.996
Compound_113	O=N(=O)c1cc(ccc1Cl)S(=O)(=O)N(c1ccccc1)C	0.763	0.507	0.655	0.584	0.519	0.656	0.98	0.394	0.402	0.997	0.647
Compound_114	Clc1ccc2c(n1)C(=NCc1n2cnn1)c1ccccc1Cl	0.679	0.772	0.806	0.777	0.436	0.833	0.249	0.463	0.885	0.008	0.278
Compound_115	CCNC1=C(C)[CH+]c2c(=C1)n(c1ccccc1)c1c(n2)cc(c(c1)NC)C	0.248	0.714	0.413	0.411	0.841	0.586	0.541	0.52	0.434	0.864	0.911
Compound_116	COCc1cc(ccc1CC)N(=O)=O	0.723	0.359	0.806	0.647	0.304	0.368	0.997	0.839	0.792	0.947	0.855
Compound_117	ClCc1cc(ccc1C(C)C)N(=O)=O	0.94	0.17	0.788	0.762	0.753	0.331	0.999	0.991	0.885	0.973	0.937
Compound_118	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(CO)(CO)CC	0.966	0.157	0.145	0.721	0.456	0.308	0.83	0.852	0.123	0.977	0.67
Compound_119	CCCCCCCCCc1cc(Cc2cc(CCCCCCCCC)cc(c2O)CCCCCCCCC)c(c(c1)Cc1cc(CCCCCCCCC)cc(c1O)CCCCCCCCC)O	0.836	0.625	0.109	0.572	0.958	0.997	0.043	0.983	0.972	0.992	0.796
Compound_120	CCC(c1ccc(cc1)C(=O)c1ccccc1C(=O)O)(C)C	0.728	0.502	0.144	0.437	0.645	0.743	0.802	0.183	0.518	0.7	0.599
Compound_121	CN1CCC(CC1)CCCC1CCN(CC1)C	0.919	0.288	0.067	0.248	0.014	0.125	0.001	0.062	0.674	0.009	0.023
Compound_122	CC(Nc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2)C	0.945	0.74	0.995	0.564	0.836	0.783	0.852	0.971	0.491	0.988	0.828
Compound_123	CCCCCP(=O)(OCCCCC)OCCCCC	0.505	0.038	0.254	0.605	0.468	0.451	0.999	0.852	0.721	0.997	0.695
Compound_124	Cc1ccc2c(c1C)cccc2C	0.943	0.41	0.956	0.624	0.109	0.095	0.968	0.991	0.949	0.999	0.935
Compound_125	CCC(c1ccc(c(c1)C)O)(c1ccc(c(c1)C)O)C	0.911	0.633	0.588	0.658	0.905	0.995	0.382	0.958	0.538	0.998	0.958
Compound_126	CCOC(=O)/C=C/c1ccc(cc1)N=Cc1ccc(cc1)OC	0.709	0.83	0.933	0.873	0.932	0.991	0.823	0.267	0.845	0.533	0.751
Compound_127	Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccc(cc1)S(=O)(=O)O	0.716	0.229	0.914	0.466	0.903	0.625	0.101	0.074	0.497	0.081	0.654
Compound_128	OCCOc1ccc(cc1)N	0.411	0.361	0.896	0.571	0.575	0.774	0.73	0.838	0.476	0.008	0.549
Compound_129	S=c1ssc(c1C)c1cnccn1	0.532	0.712	0.133	0.433	0.123	0.383	0.13	0.009	0.915	0.56	0.699
Compound_130	O=C(c1cccc2c1cccc2)c1ccccc1	0.973	0.753	0.905	0.6	0.5	0.92	0.993	0.913	0.782	0.997	0.988
Compound_131	O=N(=O)OCC(ON(=O)=O)C	0.659	0.21	0.114	0.397	0.051	0.049	0.982	0.629	0.587	0.667	0.299
Compound_132	CCn1c(=O)n(CC=C)c(cc1=O)N	0.212	0.323	0.493	0.569	0.264	0.097	0.004	0.966	0.172	0.005	0.547
Compound_133	C1CCC(CC1)N1CCOCC1	0.239	0.287	0.045	0.049	0.043	0.347	0.002	0.145	0.345	0.606	0.287
Compound_134	CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)C(=O)C	0.66	0.77	0.901	0.774	0.607	0.899	0.983	0.618	0.913	0.953	0.848
Compound_135	COCN=C=O	0.505	0.106	0.574	0.522	0.186	0.145	0.309	0.941	0.687	0.352	0.664
Compound_136	OC(=O)c1ccc(cc1)N=N#N	0.793	0.482	0.33	0.437	0.123	0.573	0.972	0.661	0.339	0.159	0.377
Compound_137	Clc1ccc(c(c1)C(=O)Nc1ccc(c(c1)Cl)Cl)O	0.954	0.721	1.0	0.884	0.596	0.921	0.859	0.986	0.477	0.981	0.977
Compound_138	O=[I](=O)c1ccccc1C(=O)O	0.607	0.216	0.73	0.444	0.15	0.113	0.756	0.041	0.427	0.978	0.264
Compound_139	C1CN2C(C1)CCC2	0.728	0.333	0.047	0.047	0.043	0.423	0.033	0.114	0.577	0.967	0.543
Compound_140	COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2NC(=O)c1ccccc1	0.552	0.696	0.513	0.632	0.737	0.861	0.968	0.909	0.454	0.162	0.886
Compound_141	CC(c1ccccc1N)C	0.596	0.217	0.923	0.553	0.114	0.105	0.938	0.767	0.684	0.892	0.438
Compound_142	O=C1NC(OC21CC(C)(C)NC(C2)(C)C)(C)C	0.059	0.422	0.008	0.328	0.008	0.118	0.007	0.007	0.29	0.178	0.113
Compound_143	O=C1C=Cc2c(/C/1=N/Nc1ccc(cc1O)N(=O)=O)cccc2	0.788	0.693	0.881	0.698	0.715	0.656	0.994	0.972	0.586	0.989	0.988
Compound_144	Cc1ccc(cc1C)SSc1ccc(c(c1)C)C	0.839	0.443	0.854	0.576	0.695	0.784	0.991	0.394	0.751	1.0	0.795
Compound_145	Clc1ccccc1C(c1ccc(c(c1)C)N)(c1ccc(c(c1)C)N)O	0.403	0.692	0.922	0.578	0.965	0.962	0.964	0.661	0.635	0.681	0.996
Compound_146	COC(=O)/C=C(/NC(=O)NC(C)(C)C)\C	0.137	0.142	0.52	0.413	0.308	0.077	0.043	0.986	0.337	0.145	0.557
Compound_147	Cc1ccc(c(c1)SSc1cccc(c1C)C)C	0.754	0.443	0.891	0.572	0.591	0.749	0.99	0.574	0.784	1.0	0.795
Compound_148	Cc1ccc(c(c1)SSc1ccc(c(c1)C)C)C	0.766	0.443	0.891	0.576	0.668	0.737	0.99	0.46	0.771	1.0	0.795
Compound_149	Clc1cccc(c1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1cccc(c1)Cl	0.775	0.587	0.932	0.642	0.968	0.592	0.998	0.987	0.572	0.956	1.005
Compound_150	Clc1cccc(c1C(c1cc(C)c(c(c1)C)N)(c1cc(C)c(c(c1)C)N)O)Cl	0.435	0.675	0.922	0.558	0.974	0.945	0.964	0.277	0.511	0.89	0.994
Compound_151	CCOC(=O)CNCc1ccccc1	0.104	0.217	0.152	0.482	0.033	0.009	0.006	0.005	0.225	0.068	0.063
Compound_152	CNc1ccc2c(c1)ccc(c2)S(=O)(=O)O	0.743	0.309	0.993	0.486	0.813	0.587	0.673	0.852	0.427	0.734	0.456
Compound_153	CCCC=NCCCCCCN	0.092	0.071	0.102	0.362	0.033	0.044	0.001	0.023	0.132	0.782	0.294
Compound_154	CC(=O)Nc1nnc(s1)SCc1ccccc1	0.313	0.568	0.38	0.382	0.275	0.499	0.906	0.034	0.442	0.069	0.353
Compound_155	CCCCCCCCCC(SCCO)(C)C	0.749	0.133	0.027	0.553	0.331	0.107	0.939	0.861	0.588	0.949	0.795
Compound_156	O=C(c1ccccc1)Oc1ccccc1OC(=O)c1ccccc1	0.848	0.573	0.865	0.624	0.846	0.469	0.998	0.077	0.582	0.541	0.815
Compound_157	O=C(c1ccccc1)Nc1ncc(s1)N(=O)=O	0.484	0.425	0.948	0.642	0.178	0.676	0.092	0.224	0.818	0.394	0.148
Compound_158	N#CC1(CCCC1)c1ccc(cc1)Cl	0.949	0.352	0.611	0.775	0.81	0.513	0.798	0.816	0.655	0.909	0.809
Compound_159	N#CC1(CC1)c1ccc(cc1)Cl	0.877	0.347	0.611	0.772	0.819	0.433	0.847	0.681	0.525	0.973	0.898
Compound_160	N#CC1(CCCCC1)c1ccc(cc1)Cl	0.961	0.357	0.611	0.775	0.861	0.617	0.645	0.816	0.543	0.974	0.895
Compound_161	CCCCCc1ccc(cc1)C(=O)Sc1ccc(cc1)C#N	0.836	0.522	0.417	0.685	0.872	0.471	0.992	0.87	0.435	0.966	0.936
Compound_162	CSc1nc(Cl)c(c(n1)Cl)c1ccccc1	0.77	0.565	0.934	0.718	0.472	0.823	0.901	0.764	0.878	0.199	0.337
Compound_163	N#CCCNS(=O)(=O)c1ccc(c(c1)N)Cl	0.223	0.377	0.013	0.153	0.51	0.631	0.007	0.295	0.364	0.008	0.403
Compound_164	CCCCCCCCCCCCCCc1sc(nc1c1ccccc1)N	0.653	0.673	0.699	0.766	0.125	0.896	0.99	0.662	0.745	0.848	0.151
Compound_165	OC(=O)c1cc(c2c(c1O)cccc2)S(=O)(=O)N	0.111	0.38	0.04	0.182	0.219	0.689	0.393	0.051	0.511	0.022	0.207
Compound_166	Nc1ccc(cc1C)C1(CCCCC1)c1ccc(c(c1)C)N	0.952	0.541	0.954	0.513	0.826	0.98	0.993	0.936	0.646	0.411	0.884
Compound_167	CCN(c1ccc(c(c1)C)N=O)CC	0.424	0.46	0.956	0.583	0.06	0.516	0.574	0.86	0.822	0.965	0.779
Compound_168	O=C(c1ccccc1)OOC(=O)C	0.798	0.201	0.721	0.596	0.027	0.107	0.97	0.219	0.913	0.822	0.319
Compound_169	O=C(c1ccccc1)SSC(=O)c1ccccc1	0.929	0.584	0.796	0.592	0.331	0.895	0.999	0.041	0.376	0.977	0.81
Compound_170	O=C(c1ccccc1)NCCNC(=O)c1ccccc1	0.078	0.445	0.525	0.288	0.013	0.81	0.033	0.067	0.229	0.056	0.616
Compound_171	OC(=O)Cc1ccccc1C	0.025	0.083	0.135	0.253	0.046	0.004	0.985	0.013	0.211	0.094	0.029
Compound_172	CCOC(=O)C(=NOC)c1csc(n1)N	0.269	0.376	0.625	0.569	0.055	0.54	0.785	0.323	0.37	0.111	0.696
Compound_173	CO/N=C(/c1csc(n1)NC(=O)CCl)\C(=O)O	0.273	0.442	0.184	0.408	0.093	0.557	0.575	0.994	0.496	0.298	0.6
Compound_174	COc1cccc2c1C(=O)c1c(C2=O)c(OC)ccc1	0.632	0.811	0.897	0.708	0.487	0.756	0.983	0.165	0.839	0.059	0.981
Compound_175	Ic1cccc(c1)N(=O)=O	0.986	0.11	0.867	0.691	0.288	0.098	0.999	0.971	0.573	0.997	0.782
Compound_176	N#CCCN(c1ccc(cc1)N=Nc1cc(Cl)c(cc1Cl)S(=O)(=O)N(C)C)CC	0.623	0.575	0.407	0.545	0.697	0.657	0.945	0.958	0.396	0.677	0.602
Compound_177	BrC(C(=O)OCc1ccccc1)Br	0.49	0.197	0.444	0.535	0.666	0.444	0.995	0.995	0.769	0.907	0.803
Compound_178	BrCC(=O)OC(COC(=O)CBr)COC(=O)CBr	0.795	0.062	0.286	0.728	0.663	0.203	0.887	0.957	0.643	0.995	0.976
Compound_179	NC(=O)c1cccc(c1)N(=O)=O	0.951	0.157	0.261	0.42	0.037	0.06	0.763	0.052	0.458	0.665	0.075
Compound_180	OC(=O)c1ccc(o1)N(=O)=O	0.175	0.275	0.461	0.338	0.259	0.488	0.757	0.979	0.736	0.838	0.165
Compound_181	CCCCC(COC1OCC(CO1)(CC)CCCC)(COC1OCC(CO1)(CC)CCCC)CC	0.871	0.593	0.212	0.616	0.078	0.396	0.981	0.954	0.586	0.989	0.508
Compound_182	CNC(=O)Cl	0.371	0.104	0.241	0.395	0.154	0.048	0.019	0.998	0.766	0.978	0.716
Compound_183	NCC(OCC)OCC	0.105	0.066	0.101	0.407	0.011	0.01	0.001	0.001	0.146	0.335	0.23
Compound_184	CC(CC[NH+](CCC(C)C)CCC(C)C)C	0.043	0.233	0.961	0.409	0.012	0.035	0.002	0.238	0.209	0.231	0.4
Compound_185	CCN(c1ccccc1)C(=O)Nc1ccccc1	0.658	0.621	0.781	0.571	0.39	0.61	0.245	0.304	0.407	0.477	0.229
Compound_186	NC(=S)NNc1ccccc1	0.696	0.366	0.921	0.419	0.126	0.42	0.971	0.149	0.687	0.786	0.286
Compound_187	CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC	0.85	0.013	0.291	0.604	0.091	0.056	0.999	0.928	0.198	0.962	0.867
Compound_188	CCCCCOC(=O)CCC(=O)OCCCCC	0.803	0.003	0.251	0.736	0.106	0.064	0.98	0.649	0.645	0.998	0.912
Compound_189	O=c1[nH]oc2c1CCNC2	0.053	0.498	0.027	0.251	0.02	0.01	0.0	0.012	0.188	0.003	0.447
Compound_190	C=CCN(c1cc(ccc1OC)NC(=O)C)CCC#N	0.272	0.446	0.09	0.568	0.188	0.191	0.002	0.979	0.485	0.137	0.19
Compound_191	CCN(c1ccc(c(c1)NC(=O)COc1ccccc1)N=Nc1c(Br)cc(c2c1cns2)N(=O)=O)CC	0.741	0.603	0.959	0.557	0.701	0.652	0.884	0.592	0.578	0.855	0.603
Compound_192	CCCCCCN(=O)=O	0.819	0.127	0.273	0.597	0.039	0.278	0.562	0.984	0.945	0.99	0.807
Compound_193	NCCCCCCCN	0.149	0.035	0.057	0.386	0.016	0.043	0.002	0.004	0.465	0.103	0.259
Compound_194	N#CCCCCCC#N	0.976	0.235	0.183	0.53	0.253	0.083	0.957	0.975	0.752	0.992	0.883
Compound_195	CC(Cc1ccc(cc1)C(C(=O)OCc1ccccn1)C)C	0.132	0.78	0.095	0.42	0.083	0.224	0.095	0.783	0.183	0.018	0.428
Compound_196	Clc1cc(C(C)C)c(c(c1C)Sc1c(C)c(Cl)cc(c1O)C(C)C)O	0.418	0.356	0.733	0.733	0.78	0.694	0.347	0.094	0.632	0.998	0.961
Compound_197	CCC1(C)CC(=O)NC(=O)C1	0.053	0.288	0.062	0.238	0.013	0.133	0.004	0.047	0.574	0.44	0.201
Compound_198	CCc1ccccc1Nc1ccccc1CC	0.605	0.509	0.762	0.4	0.618	0.63	0.988	0.675	0.828	0.892	0.715
Compound_199	CCCCCCCCCCCCCCc1c(O)ccc(c1CCCCCCCCCCCCCC)O	0.865	0.374	0.495	0.599	0.757	0.232	0.735	0.98	0.906	0.972	0.693
Compound_200	Cc1ncsc1CCC(=O)O	0.253	0.503	0.262	0.155	0.046	0.563	0.696	0.009	0.257	0.001	0.212
Compound_201	Cc1ncsc1CCCO	0.435	0.454	0.149	0.43	0.034	0.656	0.641	0.026	0.102	0.001	0.57
Compound_202	Cc1ncsc1CCCCl	0.478	0.524	0.405	0.589	0.116	0.715	0.991	0.167	0.085	0.116	0.915
Compound_203	Clc1ccc(cc1)Sc1ccccc1C(=O)O	0.306	0.277	0.508	0.431	0.755	0.603	0.991	0.141	0.502	0.964	0.844
Compound_204	Clc1ccc2c(c1)sc1c(c2=O)cccc1	0.799	0.773	0.973	0.547	0.743	0.74	0.993	0.871	0.783	0.999	0.943
Compound_205	Nc1ccc2c(c1)oc1c(n2)c(Cl)c(c(=O)c1Cl)Cl	0.573	0.635	0.862	0.555	0.85	0.539	0.899	0.732	0.885	0.815	0.88
Compound_206	COc1ccc(cc1S(=O)(=O)O)N	0.505	0.275	0.875	0.266	0.463	0.59	0.308	0.063	0.362	0.035	0.467
Compound_207	CC(=O)Nc1cccc2c1cc(O)cc2	0.653	0.819	0.867	0.544	0.671	0.62	0.91	0.948	0.725	0.88	0.797
Compound_208	O=C(c1ccc(cc1)N(=O)=O)Nc1ccc(c(c1)S(=O)(=O)O)N	0.762	0.371	0.994	0.68	0.5	0.644	0.416	0.656	0.423	0.02	0.354
Compound_209	CCN(C(=O)c1ccccc1)c1ccc(cc1)N	0.671	0.622	0.509	0.457	0.045	0.866	0.094	0.701	0.644	0.543	0.71
Compound_210	O=C(C(C)(C)C)OCc1ccc2c(c1)OCO2	0.58	0.287	0.962	0.575	0.405	0.293	0.979	0.945	0.271	0.958	0.832
Compound_211	COc1cc(ccc1N)S(=O)(=O)O	0.378	0.263	0.979	0.322	0.274	0.615	0.285	0.075	0.363	0.041	0.454
Compound_212	CCCCCCCCCCCCCC1=NC(CO1)(CO)CO	0.595	0.409	0.094	0.648	0.042	0.315	0.754	0.249	0.441	0.004	0.579
Compound_213	CC(P(C(C)C)C(C)C)C	0.819	0.139	0.36	0.502	0.841	0.404	0.981	0.515	0.803	0.999	0.788
Compound_214	C1CCC(CC1)P(c1ccccc1)C1CCCCC1	0.697	0.246	0.522	0.568	0.954	0.776	1.0	0.581	0.914	0.999	0.599
Compound_215	OC(=O)c1cnc2c(c1)cccc2	0.281	0.485	0.946	0.487	0.104	0.273	0.251	0.442	0.712	0.161	0.794
Compound_216	OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O	0.655	0.461	0.449	0.698	0.951	0.975	0.87	0.389	0.645	0.075	0.78
Compound_217	COCCBr	0.851	0.084	0.594	0.628	0.075	0.042	0.971	0.987	0.637	0.94	0.935
Compound_218	CC[NH+]1CC[NH+](CC1)CC	0.037	0.206	0.53	0.441	0.008	0.001	0.0	0.726	0.222	0.339	0.163
Compound_219	CCCCc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)CCCC	0.532	0.661	0.653	0.673	0.938	0.958	0.977	0.801	0.678	0.784	0.671
Compound_220	CCCCCc1ccc(cc1)c1ccc(cc1)C	0.909	0.468	0.546	0.735	0.263	0.382	0.995	0.841	0.664	0.989	0.761
Compound_221	Oc1cc(cc2c1cc(cc2)S(=O)(=O)O)S(=O)(=O)O	0.807	0.437	0.991	0.579	0.87	0.64	0.511	0.941	0.547	0.908	0.306
Compound_222	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)Nc1ccc(cc1)NC(=O)C	0.671	0.34	0.925	0.475	0.86	0.683	0.726	0.593	0.496	0.179	0.685
Compound_223	Clc1nc(nc2c1cccc2)c1ccccc1	0.735	0.71	0.998	0.84	0.965	0.93	0.962	0.772	0.956	0.79	0.326
Compound_224	ClC(C(C(=O)O)(C)C)Cl	0.697	0.053	0.064	0.406	0.329	0.258	0.991	0.992	0.175	0.178	0.883
Compound_225	COC(=O)c1cc(Nc2ccc(cc2)C)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.606	0.785	0.945	0.735	0.562	0.444	0.999	0.637	0.577	0.201	0.899
Compound_226	NC(=O)CN1C=CCC(=C1)C(=O)N	0.04	0.284	0.048	0.185	0.206	0.03	0.007	0.446	0.431	0.25	0.555
Compound_227	N#[N+]c1ccc(c(c1)Cl)N(C)C	0.966	0.362	0.88	0.635	0.416	0.534	0.999	0.905	0.946	0.976	0.559
Compound_228	Oc1c(Br)cc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)N	0.709	0.657	0.953	0.702	0.675	0.653	0.991	0.995	0.487	0.903	0.974
Compound_229	CC(N(c1ccc(c(c1)C)N)CCCCS(=O)(=O)O)C	0.149	0.45	0.256	0.326	0.095	0.468	0.087	0.612	0.262	0.015	0.332
Compound_230	CCOC(=O)C(=O)CCc1ccccc1	0.726	0.143	0.495	0.655	0.013	0.043	0.99	0.45	0.11	0.857	0.637
Compound_231	CCC1(CCCC1)c1cc(C)cc(c1O)C	0.752	0.46	0.166	0.522	0.364	0.955	0.029	0.886	0.869	0.99	0.959
Compound_232	NC(=S)Nc1ccc(c(c1)N)C	0.486	0.317	0.975	0.455	0.157	0.672	0.974	0.373	0.908	0.861	0.317
Compound_233	O=C1OC(=O)c2c3c1cccc3c(cc2)N	0.656	0.71	0.992	0.622	0.14	0.925	0.998	0.661	0.629	0.104	0.765
Compound_234	Cc1ccc2c(c1)ccc(n2)C1C(=O)c2c(C1=O)cccc2	0.393	0.818	0.991	0.504	0.926	0.93	0.983	0.987	0.925	0.014	0.957
Compound_235	Cc1cc(C)c2c(c1)cco2	0.304	0.475	0.972	0.537	0.022	0.769	0.249	0.795	0.667	0.993	0.804
Compound_236	NNC1CCCCC1	0.084	0.259	0.226	0.521	0.073	0.526	0.002	0.911	0.62	0.262	0.326
Compound_237	CCOC(=O)C(=O)c1csc(n1)NC=O	0.306	0.493	0.791	0.537	0.086	0.558	0.08	0.664	0.281	0.146	0.629
Compound_238	CCOC(=O)Cc1csc(n1)NC=O	0.25	0.486	0.66	0.558	0.064	0.564	0.049	0.707	0.359	0.033	0.634
Compound_239	O=C(C1CCC(CC1)CN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	0.383	0.446	0.597	0.552	0.396	0.36	0.729	0.955	0.41	0.968	0.662
Compound_240	O=C(C(=C)C)OCCN1CC1	0.121	0.385	0.045	0.147	0.843	0.363	0.058	0.807	0.814	0.968	0.696
Compound_241	C=CC(=O)OCCN1CC1	0.18	0.339	0.179	0.291	0.916	0.568	0.196	0.996	0.803	0.969	0.651
Compound_242	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCC(=O)NCC	0.826	0.494	0.221	0.402	0.403	0.792	0.294	0.895	0.441	0.215	0.578
Compound_243	O=C(Nc1ccc2c(c1)C=C/C(=N\Nc1ccc3c(c1)ccc(c3)S(=O)(=O)O)/C2=O)Nc1ccc2c(c1)C=C/C(=N/Nc1ccc3c(c1)ccc(c3)S(=O)(=O)O)/C2=O	0.616	0.525	0.93	0.699	0.881	0.694	0.952	0.966	0.448	0.063	0.275
Compound_244	CCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC	0.465	0.676	0.964	0.584	0.416	0.102	0.297	0.299	0.489	0.179	0.977
Compound_245	CCCCCCCCCCOC(=O)c1ccccc1N(=O)=O	0.844	0.36	0.523	0.642	0.424	0.51	0.95	0.788	0.556	0.969	0.761
Compound_246	CCCCCCCCOC(=O)c1ccc(cc1)N(=O)=O	0.858	0.404	0.909	0.662	0.184	0.561	0.995	0.381	0.707	0.979	0.65
Compound_247	C1CCCCCCCC2(CCC1)OCCO2	0.958	0.279	0.2	0.458	0.206	0.398	0.99	0.728	0.381	0.98	0.889
Compound_248	O=C/C(=C/c1ccccc1C(C)C)/C	0.771	0.382	0.704	0.594	0.087	0.134	0.922	0.615	0.685	0.997	0.955
Compound_249	CC1=NN(C(=O)/C/1=C/c1ccc(cc1)N(C)C)c1cc(ccc1Cl)S(=O)(=O)O	0.543	0.549	0.968	0.357	0.656	0.664	0.955	0.828	0.407	0.994	0.335
Compound_250	Nc1ccc(cc1)C(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.718	0.3	0.983	0.627	0.73	0.701	0.929	0.186	0.511	0.038	0.763
Compound_251	Cc1cc(Cc2ccccc2)cc(c1O)Cl	0.751	0.59	0.805	0.637	0.849	0.812	0.16	0.986	0.83	0.992	0.97
Compound_252	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1cc(C)c(cc1OC)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.682	0.716	0.931	0.611	0.695	0.65	0.518	0.702	0.672	0.97	0.729
Compound_253	COC(=O)CCN(c1cc(ccc1OC)NC(=O)C)CCOC(=O)C	0.315	0.413	0.123	0.545	0.147	0.143	0.035	0.367	0.5	0.048	0.177
Compound_254	Nc1c(C)ccc2c1ccc(c2)c1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.695	0.758	0.999	0.601	0.654	0.826	0.997	0.956	0.47	0.116	0.31
Compound_255	CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)O)Cc1ccccc1Cl	0.556	0.639	0.996	0.538	0.641	0.661	0.993	0.856	0.435	0.637	0.413
Compound_256	O=C(c1ccccc1)Nc1cc(N=Nc2ccc(cc2)N(CCOC(=O)c2ccccc2)CCOC(=O)c2ccccc2)ccc1N=Nc1ccc(cc1C)N=Nc1ccccc1C	0.62	0.662	0.99	0.657	0.831	0.791	0.549	0.474	0.557	0.807	0.133
Compound_257	Brc1cc2cccc3c2c(c1)c1ccccc1C3=O	0.984	0.724	0.989	0.756	0.603	0.633	0.994	0.933	0.786	0.999	0.988
Compound_258	N#Cc1ccc(cc1)Oc1ccc(cc1)C#N	0.966	0.781	0.739	0.65	0.807	0.663	0.964	0.686	0.872	0.983	0.977
Compound_259	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC#N	0.868	0.427	0.164	0.693	0.771	0.711	0.711	0.793	0.47	0.221	0.779
Compound_260	COC(=O)CCNc1cc(ccc1OC)NC(=O)C	0.311	0.48	0.881	0.547	0.096	0.103	0.007	0.035	0.427	0.007	0.082
Compound_261	Nc1ccc(cc1)Cc1cc(ccc1N)Cc1ccc(c(c1)Cc1ccc(cc1)N)N	0.472	0.635	0.978	0.503	0.965	0.985	0.998	0.845	0.954	0.955	0.883
Compound_262	Cc1ccc(c(c1)C)SSc1cc(C)ccc1C	0.645	0.443	0.948	0.576	0.649	0.75	0.986	0.465	0.78	1.0	0.795
Compound_263	Cc1ccc(c(c1)C)SSc1c(C)cccc1C	0.74	0.443	0.935	0.579	0.693	0.708	0.985	0.512	0.824	1.0	0.795
Compound_264	Cc1ccc(c(c1)C)SSc1ccc(c(c1)C)C	0.68	0.443	0.948	0.583	0.654	0.738	0.968	0.467	0.762	1.0	0.795
Compound_265	c1ccc2c(c1)c1cc3ncoc4c5c3c3c1c(c2)ccc3c1c5c2c(c4)c3ccccc3cc2cc1	0.714	0.752	0.919	0.642	0.952	0.942	0.785	0.311	0.529	0.995	0.861
Compound_266	Cc1ccc(c(c1)C)SSc1cccc(c1C)C	0.672	0.443	0.935	0.58	0.654	0.738	0.968	0.588	0.83	1.0	0.795
Compound_267	Cc1c(cccc1C)SSc1c(C)cccc1C	0.662	0.443	0.822	0.572	0.572	0.749	0.968	0.572	0.847	1.0	0.795
Compound_268	Cc1cc(ccc1C)SSc1cccc(c1C)C	0.778	0.443	0.854	0.572	0.669	0.738	0.991	0.506	0.725	1.0	0.795
Compound_269	Cc1cc(SSc2cccc(c2C)C)cc(c1)C	0.655	0.443	0.948	0.58	0.572	0.749	0.968	0.523	0.805	1.0	0.795
Compound_270	O=C=NC1CCC(CC1)CC1CCC(CC1)NC(=O)OCCOCCOC(=O)NC1CCC(CC1)CC1CCC(CC1)N=C=O	0.217	0.453	0.316	0.38	0.677	0.967	0.813	0.465	0.504	0.686	0.52
Compound_271	OCCOCCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.94	0.513	0.971	0.536	0.704	0.652	0.474	0.268	0.45	0.827	0.693
Compound_272	Cc1ccc(c(c1)C)SSc1cc(C)cc(c1)C	0.645	0.443	0.948	0.576	0.65	0.753	0.985	0.465	0.803	1.0	0.795
Compound_273	Cc1ccc(c(c1)SSc1c(C)cccc1C)C	0.647	0.443	0.891	0.571	0.561	0.772	0.986	0.391	0.767	1.0	0.795
Compound_274	Cc1cc(SSc2cc(C)ccc2C)cc(c1)C	0.634	0.443	0.948	0.575	0.561	0.772	0.986	0.3	0.733	1.0	0.795
Compound_275	Cc1cc(ccc1C)SSc1c(C)cccc1C	0.689	0.443	0.854	0.579	0.654	0.738	0.968	0.52	0.715	1.0	0.795
Compound_276	Cc1cc(SSc2c(C)cccc2C)cc(c1)C	0.632	0.443	0.948	0.579	0.56	0.776	0.985	0.4	0.776	1.0	0.795
Compound_277	Cc1cc(SSc2ccc(c(c2)C)C)cc(c1)C	0.765	0.443	0.948	0.583	0.678	0.782	0.968	0.41	0.686	1.0	0.795
Compound_278	COc1cc(cc(c1OC)OC)C(=O)OC(C)C	0.449	0.182	0.957	0.657	0.488	0.152	0.691	0.094	0.705	0.363	0.144
Compound_279	CCn1c(=O)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2	0.566	0.697	0.971	0.564	0.057	0.263	0.987	0.864	0.647	0.171	0.829
Compound_280	CC(=O)OCCNCCOC(=O)C	0.011	0.092	0.013	0.472	0.041	0.001	0.004	0.007	0.435	0.28	0.228
Compound_281	CCN1CCS/C/1=C/C(=C/1\OC(=S)N(C1=O)CC)/C	0.289	0.53	0.089	0.329	0.118	0.575	0.22	0.892	0.428	0.998	0.569
Compound_282	Clc1ccc2c(c1)C(=O)c1c3c2ccc2c3c(cc1)c1c3c2ccc2c3c(cc1)c1c(C2=O)cc(cc1)Cl	0.916	0.718	0.99	0.762	0.97	0.934	0.993	0.912	0.467	0.917	0.998
Compound_283	NCC1CCC(CC1)(CC)CN	0.284	0.154	0.049	0.385	0.052	0.089	0.004	0.011	0.684	0.616	0.098
Compound_284	CCc1cc(CC)c(c(c1Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1c(CC)cc(c(c1CC)S(=O)(=O)O)CC)CC)S(=O)(=O)O	0.566	0.507	0.814	0.351	0.813	0.673	0.984	0.558	0.428	0.872	0.37
Compound_285	Nc1ccc(c(c1)C)C(c1ccc(cc1C)N)(c1ccccc1Cl)O	0.505	0.692	0.93	0.569	0.96	0.906	0.968	0.588	0.632	0.681	0.996
Compound_286	COc1ccc2c3c1c(OC)ccc3c(=O)n(c2=O)Cc1ccccc1	0.668	0.82	0.904	0.613	0.307	0.968	0.819	0.204	0.658	0.037	0.261
Compound_287	CC(Nc1ccc(cc1)N(C(C)C)C(C)C)C	0.459	0.312	0.973	0.36	0.072	0.397	0.002	0.948	0.137	0.959	0.632
Compound_288	CCN(c1cccc(c1)C)Cc1ccccc1Cl	0.44	0.582	0.858	0.633	0.651	0.719	0.966	0.829	0.589	0.987	0.607
Compound_289	COc1cc(N)c(cc1N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)C	0.617	0.435	0.99	0.451	0.667	0.675	0.964	0.902	0.492	0.204	0.274
Compound_290	Clc1cccc(c1C(c1cc(C)c(c(c1)C)N)c1cc(C)c(c(c1)C)N)Cl	0.719	0.648	0.983	0.498	0.972	0.954	0.997	0.831	0.575	0.994	0.841
Compound_291	Cc1cc(SSc2cc(C)cc(c2)C)cc(c1)C	0.743	0.503	0.948	0.58	0.51	0.823	0.984	0.259	0.829	1.0	0.767
Compound_292	CC(Cc1ccc(c(c1)CC(C)C)O)C	0.597	0.165	0.528	0.65	0.353	0.921	0.03	0.941	0.581	0.987	0.16
Compound_293	CC(C1CCC2(CC1)OCCCO2)C	0.952	0.488	0.095	0.434	0.161	0.188	0.695	0.106	0.643	0.926	0.761
Compound_294	CC(C1CCC2(CC1)OCCCO2)(C)C	0.952	0.505	0.17	0.44	0.244	0.296	0.443	0.208	0.772	0.989	0.793
Compound_295	CCC(C1CCC2(CC1)OCCCO2)(C)C	0.959	0.478	0.347	0.458	0.248	0.235	0.541	0.208	0.664	0.995	0.741
Compound_296	COc1cc(N)c(cc1N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)C	0.613	0.435	0.999	0.526	0.728	0.678	0.964	0.844	0.511	0.204	0.274
Compound_297	N#CC(=C1CCN(CC1)Cc1ccccc1)c1ccccc1	0.074	0.479	0.052	0.185	0.523	0.386	0.009	0.291	0.739	0.266	0.485
Compound_298	Cc1cccc(c1)N(c1ccccc1)c1ccc(cc1)c1ccc(cc1)N(c1cccc(c1)C)c1ccccc1	0.935	0.715	0.933	0.777	0.983	0.974	0.991	0.836	0.629	0.983	0.82
Compound_299	CCCCCCCCCCCCCCCC(=O)OCCN(C(=O)CCCCCCCCCCCCCCC)CCO	0.203	0.091	0.138	0.682	0.058	0.466	0.704	0.321	0.266	0.159	0.176
Compound_300	CCCCCCCCCCCCCOCCCCCCCCCCCCC	0.95	0.079	0.176	0.615	0.094	0.338	1.0	0.913	0.879	1.0	0.849
Compound_301	CCCCCCCc1ccc(c(c1)C#N)OC(=O)c1ccc(cc1)c1ccc(cc1)CCCCC	0.919	0.641	0.735	0.786	0.973	0.936	0.751	0.863	0.534	0.817	0.85
Compound_302	COC(=O)N1CCc2c(C1)o[nH]c2=O	0.187	0.488	0.057	0.404	0.052	0.099	0.104	0.544	0.439	0.076	0.336
Compound_303	CCCCCCCCCCCCCCCCCCN(C(=O)c1cc(N(=O)=O)c2c(c1O)cccc2)CCCCCCCCCCCCCCCCCC	0.78	0.73	0.489	0.542	0.704	0.939	0.893	0.923	0.437	0.958	0.705
Compound_304	OCCN(c1ccc(cc1)N=Nc1ccc(cc1)N=NN(C)C)CCO	0.83	0.407	0.797	0.526	0.5	0.92	0.082	0.729	0.382	0.03	0.26
Compound_305	O=C1/C(=N/Nc2ccc(cc2S(=O)(=O)C)N(=O)=O)/C=Cc2c1cccc2NS(=O)(=O)c1cccc(c1)S(=O)(=O)F	0.622	0.491	0.817	0.468	0.591	0.656	0.935	0.929	0.415	0.855	0.627
Compound_306	CCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCN1C(=O)c2c(C1=O)cccc2	0.727	0.626	0.586	0.614	0.641	0.907	0.563	0.591	0.519	0.801	0.472
Compound_307	CCOCCOCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CC	0.857	0.634	0.9	0.6	0.654	0.652	0.077	0.622	0.481	0.903	0.38
Compound_308	CCCCCCCCCCCCCCCCCCN(C(=O)c1cc(N)c2c(c1O)cccc2)CCCCCCCCCCCCCCCCCC	0.488	0.732	0.42	0.551	0.484	0.955	0.929	0.686	0.659	0.447	0.708
Compound_309	CCCCCOC(=O)c1ccc(cc1)O	0.75	0.236	0.893	0.711	0.905	0.935	0.413	0.333	0.95	0.135	0.399
Compound_310	CC(CCOC(=O)c1ccc(cc1)O)C	0.656	0.18	0.988	0.691	0.91	0.939	0.49	0.025	0.226	0.007	0.038
Compound_311	CCOC(=O)N1CCC(CC1)O	0.04	0.271	0.073	0.584	0.012	0.126	0.053	0.253	0.188	0.052	0.07
Compound_312	COCCOC(=O)CCNc1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.708	0.692	0.94	0.49	0.689	0.652	0.109	0.345	0.494	0.181	0.421
Compound_313	Nc1c(Br)cc(c2c1C(=O)c1c(N)ccc(c1C2=O)O)O	0.706	0.657	0.982	0.742	0.693	0.642	0.991	0.989	0.511	0.903	0.974
Compound_314	O=C1c2c(N)c(Br)cc(c2C(=O)c2c1c(N)c(Br)cc2O)O	0.743	0.657	0.986	0.681	0.693	0.646	0.994	0.957	0.517	0.903	0.974
Compound_315	Nc1cc(cc2c1C(=O)C(=NNc1ccc3c(c1S(=O)(=O)O)cccc3)C(=C2)S(=O)(=O)O)S(=O)(=O)O	0.579	0.5	0.962	0.548	0.727	0.665	0.989	0.932	0.413	0.085	0.187
Compound_316	COC(=O)CC[C@@H](C(=O)OC)N	0.035	0.068	0.058	0.374	0.029	0.004	0.003	0.031	0.314	0.005	0.069
Compound_317	COc1cc(O)cc(c1)Cl	0.921	0.176	0.752	0.684	0.719	0.075	0.953	0.017	0.853	0.209	0.45
Compound_318	O=N(=O)c1ccccc1C(C)C	0.903	0.145	0.616	0.58	0.291	0.246	0.995	0.938	0.511	0.997	0.927
Compound_319	CCCCCCS(=O)(=O)F	0.86	0.208	0.286	0.685	0.049	0.055	0.994	0.999	0.435	1.0	0.576
Compound_320	CCCCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCCCCCCCCCCCC)O)O	0.903	0.156	0.025	0.702	0.274	0.348	0.874	0.531	0.635	0.863	0.625
Compound_321	CN(CCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)N)C	0.262	0.564	0.095	0.269	0.35	0.111	0.194	0.401	0.453	0.002	0.48
Compound_322	OC[C@H]1O[C@H](Oc2c(O)cc(c3c2oc(c2ccc(c(c2)O)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.726	0.462	0.242	0.66	0.919	0.454	0.266	0.693	0.373	0.064	0.899
Compound_323	Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.793	0.398	0.996	0.691	0.841	0.666	0.687	0.814	0.442	0.93	0.631
Compound_324	[O-]S(=O)(=O)c1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.93	0.564	0.96	0.535	0.698	0.739	0.892	0.967	0.483	0.991	0.155
Compound_325	BrCCc1ccc(cc1)Cl	0.839	0.126	0.623	0.662	0.484	0.698	0.997	0.603	0.682	0.996	0.437
Compound_326	CCCCCCCCCC(=O)NCCNCCN	0.078	0.071	0.002	0.196	0.006	0.024	0.003	0.008	0.312	0.458	0.173
Compound_327	OC1CCCCC1C1CCCCC1	0.928	0.239	0.034	0.461	0.172	0.139	0.745	0.225	0.527	0.863	0.092
Compound_328	[O-]C(=O)[C@]1(C)CC[C@](C1(C)C)(C)C(=O)[O-]	0.86	0.215	0.203	0.252	0.128	0.061	0.406	0.726	0.321	0.487	0.823
Compound_329	CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C	0.575	0.76	0.909	0.52	0.34	0.197	0.944	0.882	0.833	0.717	0.944
Compound_330	CCCC1CCC(CC1)C1CCC(CC1)C#N	0.997	0.291	0.113	0.499	0.669	0.233	0.772	0.769	0.633	0.99	0.889
Compound_331	CCCCCC1CCC(CC1)C1CCC(CC1)C#N	0.997	0.301	0.124	0.517	0.669	0.233	0.772	0.912	0.733	0.992	0.891
Compound_332	CCCCCCCC1CCC(CC1)C1CCC(CC1)C#N	0.997	0.301	0.124	0.517	0.657	0.387	0.852	0.912	0.767	0.992	0.891
Compound_333	Oc1ccc2c(c1)ccc(c2)S(=O)(=O)Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.374	0.231	0.17	0.494	0.844	0.674	0.256	0.784	0.409	0.325	0.703
Compound_334	OC(=O)C1CCC2C3C1NCNC3C1C(C2=O)CCCC1	0.049	0.382	0.05	0.201	0.194	0.107	0.015	0.024	0.351	0.003	0.198
Compound_335	OCCS(=O)(=O)c1cccc(c1)NC(=O)c1ccc(cc1)N(=O)=O	0.534	0.409	0.738	0.681	0.249	0.585	0.717	0.05	0.37	0.024	0.312
Compound_336	CC(=O)OCN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)CN(N(=O)=O)COC(=O)C	0.314	0.084	0.359	0.569	0.141	0.246	0.003	0.622	0.785	0.953	0.5
Compound_337	COc1cc2OC(C)(C)CC(=O)c2cc1OC	0.572	0.603	0.122	0.586	0.592	0.626	0.483	0.292	0.452	0.085	0.527
Compound_338	CCOc1cc2OC(C)(C)C=Cc2cc1OC	0.736	0.493	0.544	0.711	0.695	0.205	0.336	0.839	0.576	0.567	0.845
Compound_339	Nc1ccc2c(c1)COC2=O	0.477	0.471	0.982	0.594	0.101	0.744	0.993	0.019	0.554	0.09	0.684
Compound_340	OC(=O)C1(O)CC(C)(C)NC(C1)(C)C	0.02	0.379	0.015	0.17	0.01	0.029	0.019	0.023	0.131	0.033	0.012
Compound_341	C=CCCCCCCCCC(OC)OC	0.967	0.017	0.312	0.604	0.24	0.091	0.998	0.938	0.148	0.997	0.892
Compound_342	C/C=C(/CCOC(=O)c1ccccc1O)\C	0.65	0.444	0.343	0.723	0.378	0.132	0.087	0.954	0.128	0.797	0.549
Compound_343	C/C=C(/CCOC(=O)C(C)C)\C	0.753	0.001	0.366	0.746	0.223	0.008	0.972	0.991	0.173	0.957	0.926
Compound_344	ClC(c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)(Cl)Cl	0.794	0.23	0.333	0.593	0.448	0.353	0.349	0.953	0.335	0.796	0.136
Compound_345	OCCOCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCC(C)C	0.235	0.368	0.792	0.562	0.355	0.579	0.906	0.81	0.154	0.922	0.267
Compound_346	Oc1cccc(c1)Nc1cccc(c1)O	0.948	0.749	0.914	0.684	0.927	0.192	0.994	0.882	0.4	0.562	0.975
Compound_347	OC(=O)Cc1ccc(cc1)OCc1ccccc1	0.129	0.611	0.118	0.328	0.715	0.888	0.999	0.082	0.244	0.025	0.342
Compound_348	CCCCCCCCCCCCCCCC(=O)Oc1cc(C)ccc1C(C)C	0.467	0.345	0.434	0.633	0.283	0.124	0.263	0.848	0.166	0.999	0.622
Compound_349	CCCCOCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCOCCCC	0.861	0.013	0.17	0.741	0.258	0.359	0.994	0.414	0.665	0.996	0.862
Compound_350	NC(CC(C)C)CC(C)C	0.267	0.046	0.427	0.361	0.024	0.039	0.002	0.009	0.596	0.522	0.19
Compound_351	CC(OC(=O)C1CCCCC1)C	0.799	0.094	0.157	0.49	0.061	0.013	0.972	0.505	0.678	0.987	0.169
Compound_352	CCCCCOC(=O)C1CCCCC1	0.788	0.06	0.172	0.694	0.062	0.016	0.985	0.64	0.71	0.996	0.69
Compound_353	CC(c1cc(cc(c1S(=O)(=O)Cl)C(C)C)C(C)C)C	0.534	0.487	0.848	0.611	0.296	0.177	0.924	0.934	0.629	0.993	0.471
Compound_354	OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)n1cnc2c1[nH]c(N)nc2=O	0.535	0.688	0.09	0.517	0.601	0.651	0.014	0.045	0.423	0.058	0.615
Compound_355	CC(=C)C(=O)NC(C)(C)C	0.18	0.132	0.192	0.352	0.017	0.009	0.256	0.533	0.309	0.963	0.871
Compound_356	Oc1ccc(cc1)/C=C/c1ccccc1	0.894	0.758	0.847	0.722	0.752	0.956	0.971	0.9	0.935	0.904	0.889
Compound_357	Clc1ccc(cc1)c1nc[nH]c1C	0.42	0.587	0.729	0.514	0.286	0.827	0.187	0.235	0.5	0.035	0.328
Compound_358	CCOC(=O)SC(=S)OCC(C)C	0.808	0.083	0.538	0.537	0.109	0.161	0.994	0.059	0.219	0.98	0.788
Compound_359	CCCCOC(=S)SC(=O)OCC	0.802	0.075	0.551	0.613	0.11	0.201	0.999	0.195	0.282	0.943	0.811
Compound_360	NCCCOCCN(C)C	0.008	0.046	0.0	0.153	0.013	0.002	0.001	0.074	0.153	0.069	0.104
Compound_361	CN1CC[C@H]2[C@H](C1)c1ccccc1Cc1c2cccc1	0.068	0.558	0.022	0.082	0.133	0.241	0.002	0.011	0.232	0.008	0.043
Compound_362	Clc1ccc2c(c1)[C@H]1CN(C[C@@H]1c1c(O2)cccc1)C	0.083	0.548	0.63	0.169	0.251	0.6	0.028	0.055	0.282	0.993	0.918
Compound_363	OCCOc1ccc(cc1Br)C(c1ccc(c(c1)Br)OCCO)(C)C	0.69	0.474	0.732	0.698	0.685	0.717	0.969	0.775	0.256	0.978	0.918
Compound_364	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O	0.958	0.898	0.689	0.53	0.956	0.715	0.705	0.072	0.95	0.205	0.918
Compound_365	C1CCNCc2ccccc2OCCOc2c(CN1)cccc2	0.054	0.538	0.113	0.297	0.079	0.619	0.063	0.034	0.437	0.129	0.384
Compound_366	N#Cc1ccc(c(c1)Br)OCCCCCCOc1ccc(cc1Br)C#N	0.978	0.574	0.732	0.768	0.692	0.779	0.99	0.992	0.602	0.996	0.986
Compound_367	CCCCNc1[nH]c(NCCCC)nc(=O)n1	0.111	0.313	0.232	0.352	0.03	0.127	0.0	0.183	0.56	0.035	0.178
Compound_368	OC(=O)C1CC(C)(C)NC(C1)(C)C	0.022	0.204	0.027	0.187	0.014	0.012	0.009	0.004	0.079	0.063	0.023
Compound_369	COc1cc2c3c(c1C=O)cccc3c(=O)n(c2=O)C	0.382	0.88	0.608	0.531	0.229	0.912	0.55	0.158	0.505	0.018	0.256
Compound_370	O=N(=O)c1ccc(cc1)N1CCCCC1	0.826	0.324	0.472	0.568	0.126	0.815	0.603	0.986	0.561	0.286	0.553
Compound_371	OCCN(c1ccc(c(c1)C)N=C1C=C(C(=O)NCCCCOc2ccc(cc2C(CC)(C)C)C(CC)(C)C)C(=O)c2c1cccc2)CC	0.68	0.749	0.075	0.343	0.742	0.944	0.682	0.584	0.431	0.248	0.548
Compound_372	N#Cc1ccc(cc1Cl)Cl	0.988	0.127	0.747	0.719	0.812	0.089	0.986	0.902	0.799	0.994	0.891
Compound_373	N#Cc1cc(Cl)cc(c1)Cl	0.977	0.196	0.785	0.723	0.658	0.124	0.997	0.917	0.802	0.988	0.73
Compound_374	N#Cc1c(Cl)cccc1N(=O)=O	0.969	0.25	0.789	0.721	0.851	0.193	1.0	0.996	0.609	0.999	0.96
Compound_375	N#Cc1c(N)cccc1Cl	0.855	0.277	0.9	0.615	0.816	0.154	0.997	0.951	0.874	0.985	0.749
Compound_376	N#Cc1c(C)cccc1C	0.865	0.134	0.843	0.604	0.406	0.034	0.936	0.651	0.871	0.904	0.773
Compound_377	[O-]C(=O)Cc1c(Cl)cccc1Cl	0.47	0.137	0.361	0.481	0.522	0.091	0.999	0.531	0.178	0.916	0.642
Compound_378	CCCCCCCCCCCCS(=O)(=O)CC(=O)N	0.54	0.133	0.021	0.274	0.129	0.031	0.4	0.202	0.4	0.451	0.141
Compound_379	CCNc1nc2ccccc2nc1NCC	0.105	0.559	0.507	0.459	0.313	0.451	0.0	0.045	0.248	0.201	0.62
Compound_380	CC(=S)Nc1cc2ccccc2cc1Br	0.919	0.629	0.871	0.522	0.65	0.646	0.996	0.975	0.928	1.0	0.813
Compound_381	CC(=O)Nc1cc2ccccc2cc1Br	0.93	0.708	0.82	0.592	0.633	0.624	0.985	0.829	0.742	0.998	0.82
Compound_382	CCN(c1ccccc1)C=Nc1ccc(cc1)C(=O)OCC	0.293	0.828	0.704	0.535	0.129	0.948	0.43	0.083	0.246	0.63	0.447
Compound_383	OCCN1CCN(C1=S)CCO	0.02	0.268	0.07	0.509	0.023	0.191	0.002	0.244	0.359	0.518	0.308
Compound_384	CC1(C)COP(=O)(OC1)Cc1ccc(cc1)CP1(=O)OCC(CO1)(C)C	0.769	0.539	0.558	0.564	0.581	0.444	0.988	0.626	0.757	0.922	0.426
Compound_385	CC1(C)COP(=O)(OC1)Cc1cc(C)c(cc1C)CP1(=O)OCC(CO1)(C)C	0.739	0.548	0.767	0.575	0.528	0.464	0.847	0.752	0.893	0.935	0.592
Compound_386	O=C(C(C)(C)C)Nc1ccc(cc1)Cl	0.919	0.463	0.972	0.789	0.225	0.574	0.998	0.212	0.401	0.896	0.529
Compound_387	CCCCCCCCCCCc1ccc(cc1)c1ccc(cc1)C#N	0.977	0.454	0.423	0.715	0.766	0.191	0.988	0.814	0.713	0.983	0.944
Compound_388	O=C(C(F)(F)F)Oc1ccc(cc1)N(=O)=O	0.959	0.468	0.866	0.82	0.942	0.674	0.928	0.974	0.34	0.213	0.863
Compound_389	CC(Oc1cc(N(=O)=O)c(cc1Cl)OC(C)C)C	0.85	0.247	0.811	0.668	0.718	0.634	0.997	0.949	0.564	0.994	0.946
Compound_390	O=Nc1ccc(c(c1O)C)O	0.822	0.341	0.902	0.667	0.798	0.605	0.902	0.799	0.921	0.85	0.824
Compound_391	Clc1cc(ccc1NC1=NC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl)NC1=NC(=O)c2c1c(Cl)c(Cl)c(c2Cl)Cl	0.849	0.7	0.893	0.549	0.639	0.672	0.984	0.875	0.493	0.868	0.809
Compound_392	CCOC(=O)O/N=C(/C(=O)c1ccccc1)\C	0.499	0.392	0.843	0.593	0.073	0.805	0.998	0.526	0.388	0.62	0.448
Compound_393	Brc1ncc([nH]1)N(=O)=O	0.5	0.306	0.646	0.507	0.3	0.677	0.001	0.461	0.847	0.84	0.653
Compound_394	CCOc1ccccc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1C)Cl	0.752	0.792	0.962	0.765	0.847	0.861	0.957	0.95	0.41	0.939	0.82
Compound_395	S=C=Nc1ccc(c(c1)Cl)Cl	0.908	0.376	0.955	0.676	0.257	0.612	0.999	0.991	0.654	0.998	0.911
Compound_396	S=C=Nc1ccc(cc1Cl)Cl	0.933	0.376	0.874	0.738	0.271	0.448	0.999	0.95	0.88	0.998	0.911
Compound_397	Oc1ccc(cc1)/C=C/c1ccc(cc1)O	0.865	0.792	0.8	0.719	0.823	0.962	0.979	0.944	0.924	0.73	0.944
Compound_398	NCc1ccc(cc1)F	0.666	0.115	0.429	0.496	0.009	0.077	0.018	0.094	0.714	0.254	0.028
Compound_399	O=Nc1ccc(cc1)N	0.944	0.374	0.994	0.701	0.049	0.508	0.981	0.99	0.952	0.988	0.861
Compound_400	CCOC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1)N(=O)=O)CCC(=O)OCC	0.707	0.64	0.626	0.497	0.439	0.737	0.066	0.633	0.264	0.87	0.458
Compound_401	CCCCCCCCCCCCCCCCCCc1cc(O)c(cc1O)S(=O)(=O)O	0.741	0.488	0.729	0.352	0.717	0.597	0.5	0.225	0.486	0.828	0.156
Compound_402	CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1c1ccc(cc1N(=O)=O)N(=O)=O)C	0.392	0.365	0.009	0.368	0.664	0.182	0.005	0.654	0.39	0.069	0.189
Compound_403	Oc1c(cc(cc1C1CCCC1)Cc1cc(C2CCCC2)c(c(c1)C1CCCC1)O)C1CCCC1	0.802	0.566	0.172	0.593	0.82	0.776	0.273	0.927	0.728	0.908	0.756
Compound_404	Clc1nc(nc(n1)Cl)N1CCOCC1	0.096	0.483	0.076	0.423	0.037	0.067	0.016	0.326	0.675	0.692	0.387
Compound_405	Brc1cc(Br)c(c(n1)Br)O	0.613	0.178	0.72	0.508	0.53	0.545	0.928	0.982	0.645	0.962	0.866
Compound_406	CCCCCCCCc1ccc(cc1)OCCOCCOCCCl	0.653	0.167	0.585	0.673	0.674	0.876	0.844	0.905	0.908	0.995	0.905
Compound_407	O=CN(CCOC(=O)C=C)CCOC(=O)C=C	0.206	0.145	0.22	0.747	0.591	0.698	0.548	0.991	0.495	0.993	0.729
Compound_408	N#Cc1ccc(cc1)NC(=O)Nc1ccc(cc1O)N(=O)=O	0.878	0.679	0.82	0.645	0.815	0.509	0.946	0.906	0.484	0.957	0.866
Compound_409	CCOC(=O)c1cc(ccc1N)Cc1ccc(cc1)N	0.318	0.759	0.995	0.6	0.606	0.96	0.99	0.017	0.656	0.195	0.915
Compound_410	O=C1N(CCCCCCN2C(=O)c3c(C2=O)c(Cl)c(c(c3Cl)Cl)Cl)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.809	0.567	0.266	0.595	0.648	0.71	0.764	0.926	0.467	0.984	0.825
Compound_411	CCCCCCCCCCCCCCCCOCCCNCCCN	0.09	0.183	0.01	0.377	0.024	0.166	0.154	0.063	0.411	0.84	0.27
Compound_412	N#Cc1ccccc1OC	0.905	0.147	0.889	0.666	0.234	0.08	0.786	0.075	0.833	0.859	0.832
Compound_413	ClP1(=O)OCCO1	0.831	0.398	0.403	0.625	0.08	0.059	0.957	0.99	0.742	0.697	0.58
Compound_414	COc1ccc(cc1)n1nc2c(n1)ccc(n2)N	0.286	0.821	0.751	0.61	0.53	0.767	0.032	0.142	0.873	0.566	0.565
Compound_415	Nc1ccc2c(n1)nn(n2)c1ccc(c(c1)C)C	0.229	0.717	0.791	0.525	0.482	0.749	0.786	0.372	0.761	0.101	0.279
Compound_416	CCCOc1cc(OCCC)cc(c1)OCCC	0.656	0.229	0.802	0.656	0.486	0.043	0.983	0.787	0.698	0.732	0.441
Compound_417	Clc1ccc2c(c1)C(=O)c1c3c2ccc(c3ccc1)Cl	0.858	0.755	0.989	0.741	0.948	0.851	0.99	0.79	0.71	0.998	0.996
Compound_418	CCCCCCCCCCCCOCCOCCOCCOC(=O)/C=C/C(=O)O	0.982	0.097	0.038	0.537	0.93	0.906	0.991	0.975	0.925	0.994	0.883
Compound_419	CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)Cl	0.607	0.267	0.908	0.513	0.206	0.4	0.79	0.357	0.84	0.834	0.483
Compound_420	ClCC(OP(=O)(OC(CCl)CCl)OCC(CBr)(CBr)CCl)CCl	0.863	0.516	0.595	0.669	0.518	0.411	0.991	1.0	0.576	0.988	0.898
Compound_421	CCCCCCCCCCCC(=O)NCCCN1CCOCC1	0.14	0.243	0.011	0.095	0.011	0.158	0.121	0.081	0.392	0.064	0.104
Compound_422	CCCCCCCCCCCCCC(=O)NCCCN1CCOCC1	0.14	0.243	0.011	0.095	0.011	0.158	0.121	0.081	0.392	0.064	0.104
Compound_423	CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	0.848	0.047	0.019	0.36	0.151	0.623	0.976	0.336	0.396	0.912	0.395
Compound_424	CCCCCCCCCCCC(=O)NCCCN(CCO)CCO	0.094	0.14	0.008	0.073	0.013	0.246	0.029	0.074	0.447	0.015	0.118
Compound_425	CCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO	0.094	0.14	0.008	0.073	0.013	0.246	0.029	0.074	0.447	0.015	0.118
Compound_426	CCCCCCCCCCCCCCCC(=O)NCCCN(CCO)CCO	0.094	0.14	0.008	0.073	0.013	0.246	0.029	0.074	0.447	0.015	0.118
Compound_427	CC(c1cc(Br)c(c(c1)Br)OCc1c(Br)c(Br)c(c(c1Br)Br)Br)(c1cc(Br)c(c(c1)Br)OCc1c(Br)c(Br)c(c(c1Br)Br)Br)C	0.731	0.483	0.914	0.744	0.688	0.585	0.976	0.914	0.444	0.991	0.959
Compound_428	CCCCCCCCCCCCCCCCOC(=O)c1cccnc1	0.431	0.24	0.766	0.569	0.042	0.112	0.21	0.045	0.269	0.791	0.449
Compound_429	CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOP(=O)(OCCOCCOCCOCCOCCOCCOc1ccccc1CCCCCCCCC)O	0.434	0.619	0.418	0.373	0.896	0.466	0.726	0.095	0.712	0.897	0.602
Compound_430	O=C1c2c(ccc(c2C(=O)c2c1c(ccc2Nc1ccccc1)Nc1ccccc1)Nc1ccccc1)Nc1ccccc1	0.715	0.629	0.934	0.687	0.951	0.48	0.981	0.949	0.856	0.866	1.002
Compound_431	CCCCCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.381	0.773	0.567	0.699	0.596	0.22	0.994	0.869	0.212	0.988	0.844
Compound_432	Oc1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cc1ccc2c(c1)cc(cc2)S(=O)(=O)O)O	0.643	0.526	0.957	0.565	0.864	0.684	0.163	0.881	0.427	0.951	0.21
Compound_433	O=C1c2ccc(cc2C(=O)c2c1cc(cc2)N=C(c1ccccc1)Cl)N=C(c1ccccc1)Cl	0.596	0.687	0.929	0.781	0.982	0.958	0.998	0.957	0.928	0.99	1.002
Compound_434	CC(=O)Nc1cc(ccc1N=Nc1cc(ccc1Cl)N(=O)=O)N(CCOC(=O)C)CCOC(=O)C	0.776	0.634	0.891	0.555	0.552	0.645	0.14	0.569	0.567	0.975	0.326
Compound_435	CC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCOC(=O)C	0.928	0.63	0.978	0.713	0.625	0.9	0.576	0.834	0.628	0.901	0.608
Compound_436	O=C1c2ccc(cc2C(=O)c2c1cc(cc2)NC(=S)c1ccccc1)NC(=S)c1ccccc1	0.875	0.607	0.828	0.544	0.855	0.957	0.997	0.871	0.97	0.984	0.993
Compound_437	BrCCCCCC#N	0.964	0.151	0.183	0.679	0.398	0.142	0.982	0.994	0.665	0.995	0.939
Compound_438	C=CCOC(=O)NCCN1CCNC1=O	0.114	0.313	0.155	0.354	0.334	0.162	0.004	0.974	0.232	0.035	0.461
Compound_439	CNC(=S)N(N)C	0.199	0.088	0.075	0.45	0.172	0.189	0.003	0.065	0.908	0.929	0.348
Compound_440	OC(=O)c1ccccc1NCc1ccccc1	0.418	0.669	0.406	0.192	0.332	0.342	0.266	0.018	0.676	0.01	0.691
Compound_441	CCCOC(=O)COc1cccc(c1)C(C)(C)C	0.115	0.264	0.78	0.709	0.202	0.028	0.468	0.984	0.406	0.96	0.175
Compound_442	C=CCOc1ccc(cc1)NC(=O)C	0.31	0.363	0.787	0.63	0.389	0.499	0.072	0.927	0.262	0.79	0.294
Compound_443	CCC(=O)N1c2ccccc2Sc2c1cccc2	0.252	0.511	0.701	0.502	0.861	0.132	0.553	0.601	0.043	0.08	0.422
Compound_444	Cc1cc(O)c(cc1C)N	0.603	0.425	0.977	0.49	0.432	0.226	0.972	0.974	0.866	0.349	0.88
Compound_445	COc1c[nH]c(=O)[nH]c1=O	0.216	0.39	0.501	0.382	0.045	0.054	0.166	0.04	0.597	0.006	0.507
Compound_446	CCCCOC(=O)CCCC(=O)OCCCC	0.624	0.005	0.251	0.736	0.106	0.034	0.978	0.649	0.622	0.998	0.905
Compound_447	CCCCCC(=O)OCc1ccc(cc1)OC	0.548	0.282	0.593	0.728	0.43	0.126	0.866	0.367	0.126	0.956	0.665
Compound_448	O=C(C(C)(C)C)Nc1ccccc1	0.872	0.398	0.943	0.586	0.06	0.123	0.846	0.546	0.404	0.396	0.5
Compound_449	Oc1ccc(c(c1)O)Br	0.985	0.235	0.56	0.553	0.676	0.652	0.966	0.321	0.615	0.965	0.887
Compound_450	COc1ccc2c(n1)c(Cl)c1c(n2)cc(cc1)Cl	0.88	0.663	0.98	0.502	0.817	0.837	0.942	0.881	0.969	0.932	0.941
Compound_451	CCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)CCCCCCCCCCC	0.621	0.34	0.294	0.524	0.011	0.408	0.417	0.092	0.333	0.628	0.315
Compound_452	ClC(=O)OC(C(Cl)(Cl)Cl)(C)C	0.861	0.058	0.104	0.674	0.104	0.283	0.951	0.987	0.297	0.931	0.906
Compound_453	Clc1cc(N(=O)=O)c(cc1N)Cl	0.945	0.183	0.963	0.667	0.214	0.453	0.99	0.997	0.742	0.996	0.747
Compound_454	Cc1cc2nc(c3ccccn3)c(nc2cc1C)c1ccccn1	0.566	0.636	0.88	0.567	0.662	0.591	0.461	0.637	0.701	0.368	0.937
Compound_455	O=C1OC2(c3c1cccc3)c1cc(C)c(c(c1Oc1c2cc(C)c(c1Br)O)Br)O	0.685	0.461	0.943	0.611	0.712	0.674	0.99	0.289	0.433	0.894	0.971
Compound_456	COc1cc(Cl)ccc1N(=O)=O	0.952	0.221	0.82	0.714	0.661	0.499	0.981	0.958	0.771	0.997	0.93
Compound_457	Cc1ccc(c(c1)Br)O	0.932	0.111	0.78	0.662	0.669	0.644	0.674	0.975	0.686	0.995	0.816
Compound_458	Brc1ccc(c2c1cccc2)C	0.974	0.492	0.928	0.67	0.601	0.694	0.945	0.971	0.767	1.0	0.88
Compound_459	O=C(Oc1ccccc1)OC(C)(C)C	0.801	0.155	0.218	0.689	0.22	0.088	0.362	0.428	0.736	0.704	0.21
Compound_460	N#CCc1ccccc1C(=O)O	0.411	0.159	0.156	0.346	0.394	0.079	0.991	0.397	0.7	0.007	0.531
Compound_461	C=CCNC1CCCCC1	0.124	0.174	0.016	0.346	0.146	0.092	0.003	0.133	0.148	0.132	0.212
Compound_462	OOC(=O)CCCCCCCCCCC(=O)OO	0.929	0.043	0.392	0.547	0.121	0.06	0.251	0.972	0.019	0.677	0.416
Compound_463	CCOc1ccc2c(c1)ccc(n2)C	0.467	0.759	0.98	0.695	0.774	0.864	0.363	0.849	0.781	0.929	0.992
Compound_464	CCOC(=O)C(C(=O)OCC)CCc1ccccc1	0.706	0.122	0.347	0.696	0.159	0.11	0.972	0.717	0.3	0.792	0.638
Compound_465	NNc1ccc(cc1Cl)S(=O)(=O)O	0.511	0.363	0.879	0.562	0.681	0.647	0.281	0.377	0.477	0.079	0.363
Compound_466	COc1ccc(cn1)N	0.567	0.235	0.923	0.504	0.014	0.074	0.002	0.529	0.42	0.504	0.217
Compound_467	O=Cc1cc(Cl)ccc1N(=O)=O	0.953	0.193	0.586	0.73	0.5	0.319	0.998	0.991	0.652	0.998	0.908
Compound_468	CCOC(=O)NC(=O)CC#N	0.122	0.108	0.231	0.288	0.126	0.079	0.073	0.239	0.364	0.081	0.544
Compound_469	CCCCc1ccc(cc1)NC(=O)CN(CC(=O)O)CC(=O)O	0.199	0.337	0.124	0.193	0.244	0.103	0.006	0.023	0.582	0.011	0.149
Compound_470	CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)C	0.067	0.273	0.053	0.239	0.083	0.091	0.005	0.021	0.336	0.008	0.082
Compound_471	O=Cc1ccccc1Br	0.965	0.073	0.387	0.658	0.152	0.658	0.999	0.626	0.624	0.999	0.786
Compound_472	CCCCCOC(=O)c1ccccc1N(C)C	0.447	0.651	0.323	0.566	0.179	0.213	0.295	0.633	0.688	0.052	0.5
Compound_473	ONc1ccc(c2c1C(=O)c1c(C2=O)c(NO)ccc1O)O	0.781	0.79	0.957	0.799	0.865	0.933	0.988	0.986	0.821	0.983	0.677
Compound_474	ONc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1NO)O	0.726	0.79	0.957	0.799	0.903	0.946	0.988	0.986	0.821	0.983	0.677
Compound_475	OCN(c1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)N(CO)O)O)O	0.808	0.653	0.847	0.778	0.874	0.91	0.924	0.929	0.659	0.753	0.735
Compound_476	OCN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N(CO)O)O)O	0.793	0.653	0.847	0.778	0.914	0.931	0.921	0.929	0.659	0.753	0.735
Compound_477	CC(=O)c1ccc2c(c1)Nc1c(S2)cccc1	0.461	0.71	0.388	0.5	0.839	0.291	0.837	0.251	0.748	0.527	0.693
Compound_478	O=Nc1c(N)n(C)c(=O)n(c1=O)C	0.175	0.315	0.662	0.435	0.114	0.059	0.002	0.019	0.653	0.001	0.292
Compound_479	CNc1ccc(cc1N(=O)=O)C(=O)c1ccccc1	0.97	0.698	0.944	0.594	0.616	0.196	0.547	0.971	0.597	0.97	0.917
Compound_480	COc1ccc2c(c1)nc(c(n2)C)C	0.322	0.816	0.816	0.629	0.571	0.731	0.573	0.243	0.628	0.979	0.992
Compound_481	OC(=O)CCn1ccc2c1cccc2	0.319	0.431	0.802	0.33	0.187	0.265	0.29	0.332	0.257	0.001	0.126
Compound_482	Clc1cc(Cl)c(cc1C)Cl	0.916	0.076	0.591	0.688	0.449	0.373	0.997	0.943	0.848	0.999	0.141
Compound_483	Clc1ccc(cc1NC=O)Cl	0.864	0.406	0.94	0.699	0.253	0.437	0.335	0.961	0.713	0.993	0.797
Compound_484	COC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2	0.387	0.442	0.466	0.507	0.071	0.348	0.456	0.475	0.318	0.118	0.14
Compound_485	Clc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2	0.453	0.581	0.263	0.489	0.54	0.487	0.994	0.008	0.847	0.555	0.649
Compound_486	Cc1c[n+](=O)c2c([n+]1=O)cccc2	0.638	0.564	0.675	0.572	0.676	0.123	0.79	0.912	0.746	0.783	0.868
Compound_487	O=C(c1ccc(cc1)Cl)C1CC1	0.872	0.283	0.565	0.609	0.426	0.521	0.974	0.739	0.423	0.999	0.861
Compound_488	Cc1ccc(c(c1)Cl)O	0.827	0.118	0.78	0.662	0.687	0.268	0.399	0.975	0.774	0.989	0.734
Compound_489	OC(=O)c1cc(cc2c1OCCO2)S(=O)(=O)Cl	0.134	0.478	0.281	0.421	0.112	0.531	0.048	0.748	0.218	0.72	0.526
Compound_490	CNS(=O)(=O)c1cc2OCCOc2c(c1)C(=O)O	0.123	0.453	0.008	0.165	0.073	0.539	0.008	0.531	0.112	0.245	0.219
Compound_491	OC(=O)c1cc(cc2c1OCCO2)S(=O)(=O)N(C)C	0.119	0.576	0.131	0.224	0.074	0.542	0.023	0.266	0.313	0.329	0.256
Compound_492	COC(=O)c1cccc2c1OCCCO2	0.167	0.36	0.429	0.54	0.235	0.046	0.093	0.273	0.303	0.715	0.745
Compound_493	OC(=O)c1cccc2c1OCCCO2	0.095	0.292	0.25	0.25	0.383	0.068	0.062	0.134	0.156	0.812	0.696
Compound_494	OC(=O)c1cc(cc2c1OCCCO2)S(=O)(=O)Cl	0.157	0.381	0.242	0.437	0.232	0.551	0.039	0.624	0.147	0.783	0.552
Compound_495	CNS(=O)(=O)c1cc2OCCCOc2c(c1)C(=O)O	0.13	0.359	0.007	0.156	0.149	0.553	0.006	0.473	0.058	0.298	0.251
Compound_496	O=N(=O)c1cc(Cl)c(cc1N)Cl	0.975	0.197	0.989	0.648	0.432	0.119	0.968	0.998	0.804	0.999	0.814
Compound_497	O=N(=O)c1ccc2c3c1cccc3C(=O)OC2=O	0.895	0.687	0.987	0.544	0.197	0.729	0.996	0.962	0.583	0.961	0.871
Compound_498	CNC(=O)OC	0.239	0.063	0.143	0.345	0.161	0.039	0.006	0.839	0.83	0.183	0.327
Compound_499	ClCc1cc(C)ccc1N(=O)=O	0.877	0.149	0.921	0.686	0.699	0.36	1.0	0.996	0.872	0.986	0.943
Compound_500	CC(C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N)C	0.81	0.64	0.78	0.521	0.149	0.35	0.002	0.636	0.605	0.492	0.303
Compound_501	C=CCOC(=O)NCCOC(=O)OCCOC(=O)C(=C)C	0.263	0.202	0.107	0.463	0.5	0.183	0.031	0.997	0.433	0.791	0.572
Compound_502	CC(Cn1c(=O)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2)C	0.557	0.643	0.925	0.492	0.066	0.277	0.986	0.829	0.65	0.116	0.665
Compound_503	O=C(NS(=O)(=O)c1ccc(cc1)C)NC1CCCCC1	0.038	0.178	0.021	0.059	0.144	0.206	0.02	0.005	0.251	0.051	0.086
Compound_504	Cc1ccc2c(n1)CCCCCCCCCC2	0.404	0.28	0.499	0.519	0.313	0.774	0.547	0.69	0.428	0.318	0.445
Compound_505	CCOC(=O)CN[C@@H](c1ccccc1)C	0.069	0.3	0.16	0.52	0.047	0.023	0.005	0.003	0.268	0.021	0.076
Compound_506	CCCCCCCCCCCCSCCC(=O)Oc1cc(C)c(cc1C(C)(C)C)Sc1cc(c(cc1C)OC(=O)CCSCCCCCCCCCCCC)C(C)(C)C	0.48	0.544	0.328	0.658	0.639	0.75	0.797	0.929	0.453	0.995	0.9
Compound_507	Clc1ccc(cc1)c1nn2c(n1)c1ccccc1cc2	0.578	0.678	0.964	0.742	0.368	0.821	0.969	0.481	0.926	0.124	0.342
Compound_508	O=CCCCCC(=O)OC	0.693	0.017	0.277	0.543	0.028	0.159	0.995	0.937	0.271	0.624	0.782
Compound_509	CCOC(=O)C(CCC)(CCC)C#N	0.905	0.115	0.287	0.63	0.411	0.101	0.863	0.915	0.457	0.651	0.898
Compound_510	NNS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl	0.311	0.357	0.752	0.409	0.676	0.751	0.692	0.991	0.405	0.335	0.466
Compound_511	OCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CCC#N	0.954	0.459	0.295	0.658	0.83	0.706	0.478	0.881	0.478	0.316	0.8
Compound_512	CCCCCCCCCCCCOC(=O)[C@@H]([C@H](C(=O)OCCCCCCCCCCCC)O)O	0.903	0.156	0.025	0.702	0.179	0.338	0.817	0.531	0.635	0.863	0.625
Compound_513	OC(=O)CCCCCN=C(N)N	0.036	0.054	0.155	0.164	0.011	0.019	0.0	0.019	0.041	0.004	0.042
Compound_514	COc1c(OC)cc(cc1C(=O)O)S(=O)(=O)N	0.088	0.314	0.016	0.094	0.068	0.528	0.011	0.002	0.097	0.004	0.158
Compound_515	N#CCCOCCNc1cc(NC(=O)CC)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O	0.781	0.648	0.516	0.536	0.73	0.577	0.437	0.462	0.423	0.497	0.676
Compound_516	CCCCCCCCCCCCCCCCC(C(C(=O)O)(CC(=O)O)O)C(=O)O	0.455	0.133	0.041	0.125	0.111	0.085	0.946	0.521	0.551	0.286	0.222
Compound_517	S=c1oc(c([nH]1)c1ccccc1)c1ccccc1	0.421	0.639	0.337	0.617	0.061	0.973	0.977	0.105	0.742	0.918	0.836
Compound_518	COc1cccc2c1SCCC2=O	0.516	0.543	0.723	0.541	0.51	0.493	0.856	0.282	0.306	0.446	0.57
Compound_519	CCOC(=O)C(Br)(F)F	0.864	0.032	0.847	0.722	0.633	0.132	0.977	0.942	0.637	0.987	0.958
Compound_520	COCCOC(C)(C)C	0.81	0.075	0.07	0.536	0.077	0.067	0.908	0.34	0.8	0.665	0.696
Compound_521	ClCCN(c1c[nH]c(=O)[nH]c1=O)CCCl	0.049	0.465	0.271	0.378	0.664	0.123	0.124	0.88	0.685	0.254	0.918
Compound_522	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(CO)CC	0.883	0.049	0.099	0.561	0.19	0.21	0.832	0.225	0.118	0.729	0.805
Compound_523	C[C@@H]([C@@H](c1ccccc1)O)NCC=C(c1cscc1)c1cscc1	0.106	0.517	0.005	0.229	0.263	0.648	0.015	0.163	0.217	0.02	0.397
Compound_524	O=C1c2ccccc2C(=C(c2ccccc2)c2ccccc2)c2c1cccc2	0.906	0.673	0.869	0.627	0.939	0.96	0.957	0.873	0.9	0.999	1.002
Compound_525	O=C(OCc1ccccc1)CCCCCC(C)(C)C	0.681	0.141	0.502	0.597	0.203	0.21	0.979	0.965	0.172	0.927	0.39
Compound_526	CCOc1c(OC)cccc1C=O	0.192	0.161	0.549	0.591	0.087	0.078	0.173	0.082	0.419	0.562	0.595
Compound_527	OC[C@H]([C@H]([C@@H]([C@H](C(=O)NCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O	0.015	0.073	0.007	0.26	0.035	0.084	0.0	0.004	0.103	0.019	0.091
Compound_528	CC(=O)c1c2CCC(c2cc(c1C)C)(C)C	0.613	0.397	0.57	0.607	0.059	0.428	0.028	0.436	0.99	0.966	0.692
Compound_529	CC1(C)CCC(c2c1cccc2)(C)C	0.915	0.389	0.478	0.56	0.23	0.207	0.495	0.674	0.875	0.99	0.537
Compound_530	Cc1ccc2c(c1)C(C)(C)CCC2(C)C	0.83	0.389	0.445	0.563	0.205	0.179	0.487	0.684	0.991	0.99	0.537
Compound_531	CCCC(=O)Cc1ccccc1	0.692	0.086	0.45	0.544	0.022	0.037	0.939	0.427	0.437	0.992	0.614
Compound_532	CC(Oc1nc(Cl)nc(n1)Cl)C	0.78	0.202	0.591	0.57	0.028	0.042	0.689	0.648	0.8	0.28	0.147
Compound_533	OCCCC(=O)N(CCO)CCO	0.038	0.054	0.134	0.53	0.044	0.175	0.013	0.052	0.169	0.04	0.167
Compound_534	CC(N(=Cc1ccn(=O)cc1)=O)(C)C	0.076	0.409	0.732	0.501	0.024	0.186	0.021	0.505	0.745	0.866	0.803
Compound_535	COc1cc(C(=O)O)c(c(c1OC)OC)N(=O)=O	0.65	0.292	0.296	0.34	0.685	0.632	0.866	0.876	0.449	0.66	0.881
Compound_536	NC(=O)CS(=O)(=O)C	0.169	0.092	0.022	0.25	0.017	0.013	0.055	0.051	0.418	0.078	0.173
Compound_537	NC(=O)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1	0.035	0.263	0.029	0.179	0.026	0.077	0.003	0.142	0.369	0.007	0.093
Compound_538	C1COCCOCC[NH2+]CCOCCO1	0.023	0.123	0.236	0.364	0.067	0.013	0.003	0.049	0.265	0.397	0.371
Compound_539	ClCCS(=O)(=O)Cc1ccccc1	0.76	0.423	0.437	0.721	0.381	0.222	0.989	0.984	0.466	0.994	0.494
Compound_540	CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cc(O)cc2	0.423	0.55	0.317	0.277	0.469	0.623	0.014	0.067	0.155	0.275	0.11
Compound_541	CCCCCOC(=O)C(=C)C#N	0.982	0.131	0.139	0.75	0.741	0.125	0.995	0.993	0.572	0.976	0.959
Compound_542	CCCCCCCOC(=O)C(=C)C#N	0.988	0.151	0.139	0.75	0.781	0.122	0.994	0.993	0.669	0.998	0.967
Compound_543	CCCCCCCCOC(=O)C(=C)C#N	0.996	0.151	0.139	0.75	0.818	0.146	0.998	0.993	0.684	0.998	0.967
Compound_544	CCCCCCCCCCCCNCCCNCCCN	0.222	0.096	0.019	0.43	0.029	0.301	0.261	0.088	0.624	0.865	0.2
Compound_545	CC(=O)COc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.682	0.767	0.995	0.749	0.949	0.855	0.992	0.921	0.474	0.276	0.949
Compound_546	N#CC(=C(C#N)C#N)C#N	0.931	0.424	0.334	0.526	0.441	0.028	0.686	0.99	0.788	0.991	0.977
Compound_547	CCCCOC(=O)c1ccc(cc1)C(=O)c1ccccc1	0.679	0.681	0.478	0.655	0.37	0.89	0.915	0.203	0.78	0.233	0.763
Compound_548	O1CCN(CC1)C1=CCCCC1	0.29	0.377	0.059	0.24	0.172	0.422	0.007	0.608	0.297	0.71	0.377
Compound_549	CN(CCNc1ccccc1)C	0.209	0.372	0.062	0.151	0.058	0.049	0.001	0.162	0.418	0.015	0.158
Compound_550	O=c1[nH]c(=O)c2c([nH]1)c(=O)[nH]c(=O)[nH]2	0.178	0.631	0.221	0.433	0.283	0.676	0.016	0.04	0.741	0.278	0.856
Compound_551	O=C1OC(C)(C)C(=O)OC1(C)C	0.811	0.245	0.061	0.631	0.03	0.029	0.841	0.96	0.334	0.399	0.21
Compound_552	C/C=C/CCC(=O)C	0.879	0.037	0.255	0.534	0.08	0.003	0.96	0.5	0.625	0.987	0.859
Compound_553	Cc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N	0.161	0.375	0.044	0.197	0.424	0.428	0.635	0.007	0.315	0.321	0.216
Compound_554	Nc1cc(Cl)c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl	0.512	0.303	0.997	0.612	0.162	0.26	0.221	0.93	0.442	0.911	0.481
Compound_555	Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)N	0.273	0.375	0.004	0.107	0.282	0.189	0.415	0.006	0.321	0.2	0.242
Compound_556	COc1ccc(c(c1)C=O)O	0.657	0.191	0.554	0.745	0.311	0.257	0.308	0.038	0.691	0.121	0.349
Compound_557	CCCCCCCCCOC(=O)CCS	0.818	0.046	0.087	0.729	0.203	0.286	0.998	0.794	0.773	0.993	0.816
Compound_558	COC(=O)c1ccc(cc1)C(=O)NCCCCCCNC(=O)c1ccc(cc1)C(=O)OC	0.162	0.547	0.646	0.363	0.012	0.754	0.072	0.023	0.684	0.005	0.053
Compound_559	ClCC(=O)N[C@@H]([C@H](CC)C)C(=O)O	0.009	0.054	0.011	0.412	0.519	0.012	0.026	0.972	0.39	0.021	0.095
Compound_560	COC(=O)c1ccc(cc1)C(=O)Oc1ccccc1	0.818	0.702	0.875	0.659	0.431	0.444	0.995	0.025	0.91	0.205	0.647
Compound_561	CCc1ccc(nc1)c1nc2c([nH]1)cccc2	0.153	0.752	0.956	0.574	0.281	0.82	0.024	0.251	0.294	0.101	0.783
Compound_562	CC(=O)N/N=C/c1ccc(o1)N(=O)=O	0.139	0.388	0.869	0.335	0.467	0.544	0.007	0.984	0.41	0.942	0.703
Compound_563	COc1cc(C)oc(=O)c1	0.836	0.418	0.553	0.652	0.301	0.218	0.991	0.102	0.912	0.484	0.441
Compound_564	CCCCCCCCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCCCCCCCC	0.914	0.009	0.2	0.717	0.478	0.406	0.998	0.865	0.658	0.999	0.682
Compound_565	SCCNC(=O)CC	0.021	0.06	0.004	0.217	0.029	0.056	0.002	0.016	0.303	0.96	0.572
Compound_566	ClCC(C(=O)[O-])(CCl)C	0.865	0.067	0.169	0.521	0.218	0.03	0.999	0.994	0.491	0.961	0.974
Compound_567	CCOCCOCCN(c1cccc(c1)NC(=O)C)CC	0.348	0.451	0.881	0.57	0.154	0.141	0.112	0.513	0.403	0.316	0.127
Compound_568	OC(=O)c1ccc2c(c1O)cccc2N	0.142	0.841	0.776	0.495	0.575	0.881	0.988	0.884	0.671	0.369	0.826
Compound_569	CCSc1nnc(s1)N=Nc1ccc(cc1NC(=O)C)N(Cc1ccccc1)CC	0.523	0.698	0.56	0.527	0.569	0.736	0.21	0.258	0.401	0.717	0.185
Compound_570	CN1CCC(CC1)CNC(=O)c1ccc(cc1SSc1cc(Cl)ccc1C(=O)NCC1CCN(CC1)C)Cl	0.26	0.346	0.32	0.188	0.7	0.681	0.783	0.029	0.445	0.013	0.433
Compound_571	O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1ccc2c(c1)oc(=O)cc2C	0.343	0.504	0.568	0.534	0.343	0.367	0.127	0.345	0.605	0.077	0.597
Compound_572	CCCN(CCO)CCO	0.025	0.058	0.145	0.119	0.023	0.023	0.004	0.144	0.808	0.125	0.23
Compound_573	CCCCOCCOC(=O)c1ccc(cc1)N(C)C	0.54	0.762	0.951	0.614	0.097	0.872	0.817	0.254	0.757	0.319	0.474
Compound_574	O=C1CCCCCCN1	0.077	0.191	0.044	0.251	0.002	0.035	0.004	0.111	0.412	0.067	0.443
Compound_575	C(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1	0.4	0.541	0.55	0.511	0.984	0.602	0.999	0.866	0.894	0.996	0.824
Compound_576	CCOC(=O)CCSCCC(=O)OCC	0.36	0.002	0.359	0.661	0.404	0.074	0.988	0.649	0.165	0.995	0.951
Compound_577	CCCCCCCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.983	0.687	0.502	0.592	0.965	0.996	0.965	0.983	0.927	0.989	0.986
Compound_578	CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C	0.962	0.334	0.827	0.627	0.329	0.273	0.89	0.992	0.897	1.0	0.865
Compound_579	CCCOC(=O)C1CCCCC1	0.802	0.063	0.349	0.661	0.062	0.016	0.985	0.625	0.331	0.996	0.568
Compound_580	CCOCCNCc1ccccc1	0.044	0.2	0.076	0.337	0.006	0.064	0.007	0.002	0.297	0.423	0.026
Compound_581	CCCCCCCCCCCc1ccccc1	0.9	0.12	0.443	0.557	0.124	0.149	0.999	0.926	0.972	1.0	0.528
Compound_582	CNC(=O)CSS(=O)(=O)[O-]	0.058	0.103	0.031	0.198	0.033	0.029	0.01	0.674	0.304	0.737	0.5
Compound_583	O=C=Nc1ccc(cc1)S(=O)(=O)Cl	0.716	0.274	0.885	0.746	0.174	0.239	0.906	0.625	0.361	0.944	0.524
Compound_584	CCCCOC(=O)CCCOc1ccc(cc1Cl)Cl	0.672	0.191	0.798	0.788	0.277	0.268	0.763	0.906	0.482	0.999	0.691
Compound_585	O=N(=O)c1c(N)c(N)c(c(c1N(=O)=O)N(=O)=O)N	0.929	0.243	0.932	0.516	0.525	0.175	0.819	0.98	0.773	0.992	0.908
Compound_586	CN1CCN(CC1)C#CC(=O)c1ccc(cc1)Cl	0.447	0.442	0.342	0.148	0.059	0.795	0.005	0.315	0.453	0.042	0.202
Compound_587	CCCCOP1(=O)OCCO1	0.786	0.368	0.346	0.596	0.055	0.044	0.997	0.364	0.589	0.957	0.537
Compound_588	CCC(=O)OC(C1CCC(CC1)C)(C)C	0.916	0.105	0.081	0.486	0.191	0.017	0.8	0.869	0.258	0.997	0.521
Compound_589	CCCCC(=Nc1ccc(cc1)Cc1ccc(cc1)N=C(CCCC)C)C	0.779	0.559	0.711	0.567	0.798	0.986	0.998	0.81	0.861	0.912	0.677
Compound_590	COc1cc(Cl)ccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2cc(ccc2OC)N(=O)=O)/C1=O	0.681	0.746	0.972	0.698	0.767	0.752	0.98	0.866	0.421	0.994	0.912
Compound_591	CC(=O)Nc1ccc(c(c1)C(=O)O)C(=O)O	0.239	0.385	0.11	0.333	0.081	0.338	0.919	0.032	0.528	0.043	0.065
Compound_592	CCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)[O-]	0.662	0.01	0.137	0.541	0.093	0.265	0.97	0.921	0.484	0.987	0.315
Compound_593	CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O	0.976	0.019	0.048	0.28	0.221	0.36	0.987	0.592	0.061	0.845	0.317
Compound_594	CCC(C(=C(C)C)C)(C)C	0.897	0.076	0.427	0.574	0.13	0.018	0.904	0.95	0.809	0.999	0.941
Compound_595	CCC(=C)C(=O)OCCC(C)C	0.936	0.041	0.728	0.672	0.399	0.021	0.991	0.898	0.162	0.998	0.961
Compound_596	CCC(=C)C(=O)OCC(C)C	0.934	0.052	0.111	0.647	0.401	0.027	0.99	0.933	0.617	1.0	0.966
Compound_597	CCOC(=O)CCN1CCCCCC1	0.23	0.247	0.124	0.222	0.195	0.154	0.008	0.279	0.276	0.814	0.493
Compound_598	CCCCCC/C=C/C(=O)OCCCCC	0.99	0.009	0.235	0.74	0.719	0.346	0.999	0.992	0.824	1.0	0.942
Compound_599	CCCCCCCCCCCCc1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCO	0.497	0.264	0.237	0.576	0.698	0.927	0.912	0.98	0.417	0.846	0.401
Compound_600	OCCS(=O)(=O)c1cc(NC(=O)C)c(cc1OC)OC	0.153	0.429	0.094	0.454	0.509	0.563	0.095	0.041	0.396	0.065	0.127
Compound_601	COc1cc(N=Nc2ccc(cc2)S(=O)(=O)N(C)C)c(cc1N)C	0.323	0.445	0.993	0.51	0.295	0.546	0.575	0.151	0.346	0.294	0.413
Compound_602	OCCN(c1ccc(cc1C)N=Nc1ccc(cc1)N(=O)=O)CCO	0.893	0.416	0.444	0.577	0.334	0.937	0.288	0.521	0.381	0.219	0.664
Compound_603	OCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCO	0.376	0.603	0.921	0.49	0.472	0.113	0.083	0.362	0.201	0.044	0.669
Compound_604	Oc1ccc(c2c1C(=O)c1c(C2=O)c(N)c(cc1O)Br)NCc1ccccc1	0.733	0.606	0.99	0.704	0.695	0.645	0.926	0.98	0.491	0.264	0.908
Compound_605	OCCS(=O)(=O)c1cc(NC(=O)C)c(cc1C)C	0.167	0.352	0.04	0.417	0.356	0.51	0.319	0.008	0.282	0.015	0.114
Compound_606	OCCS(=O)(=O)c1cc(ccc1OC)NC(=O)C	0.18	0.422	0.178	0.476	0.466	0.567	0.035	0.062	0.344	0.006	0.106
Compound_607	CC(=CC#N)CCCC(=C)C	0.982	0.153	0.592	0.556	0.371	0.027	0.977	0.969	0.919	0.922	0.951
Compound_608	O=C1CCCCCCCCCCCC=CCC1	0.989	0.196	0.342	0.592	0.339	0.072	0.999	0.599	0.536	1.0	0.898
Compound_609	NCCOC(=O)CO	0.056	0.084	0.009	0.456	0.024	0.023	0.002	0.012	0.128	0.009	0.076
Compound_610	CCOC(=O)C(=Cc1ccc(cc1)OC)C(=O)OCC	0.901	0.46	0.891	0.73	0.462	0.733	0.937	0.436	0.615	0.981	0.916
Compound_611	F[B-](F)(F)F	0.908	0.153	0.453	0.591	0.774	0.418	0.706	0.979	0.974	1.0	0.627
Compound_612	CP(=O)(Cl)Cl	0.812	0.226	0.402	0.685	0.664	0.106	0.966	0.996	0.907	0.997	0.714
Compound_613	CCn1c(C)c(c2c1cccc2)C(=O)c1cc(ccc1C(=O)O)C(=O)O	0.685	0.572	0.718	0.504	0.391	0.537	0.963	0.591	0.469	0.092	0.749
Compound_614	CCn1c(C)c(c2c1cccc2)C(=O)c1ccc(cc1C(=O)O)C(=O)O	0.686	0.572	0.767	0.514	0.752	0.769	0.963	0.642	0.458	0.092	0.749
Compound_615	CP(=S)(Cl)Cl	0.778	0.217	0.402	0.685	0.726	0.145	0.972	0.996	0.933	1.0	0.712
Compound_616	OCCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCO	0.324	0.617	0.924	0.499	0.439	0.168	0.086	0.362	0.204	0.014	0.669
Compound_617	CCCCn1c2ccc(cc2c2c1cccc2)C(c1ccc(cc1)N(c1ccccc1)C)c1ccc(cc1)N(c1ccccc1)C	0.739	0.741	0.833	0.594	0.972	0.958	0.999	0.838	0.403	0.769	0.457
Compound_618	COP(=O)(Cl)Cl	0.868	0.234	0.407	0.643	0.488	0.137	0.982	0.999	0.896	0.981	0.712
Compound_619	Nc1ccc(c(c1)Cl)NC(=O)c1ccc2c(c1O)cccc2	0.887	0.667	0.973	0.724	0.852	0.909	0.993	0.955	0.69	0.922	0.986
Compound_620	CCNc1ccc(cn1)N(=O)=O	0.148	0.302	0.583	0.486	0.098	0.124	0.001	0.291	0.233	0.085	0.69
Compound_621	CC[C@@H](C(=C[C@]1(C)C[C@H]2C[C@H]1C=C2)C)O	0.851	0.468	0.044	0.566	0.773	0.207	0.206	0.966	0.271	0.961	0.931
Compound_622	CN(P(=O)(Cl)Cl)C	0.711	0.157	0.285	0.524	0.428	0.169	0.257	0.988	0.807	0.963	0.655
Compound_623	CCCCOC(=O)CSC	0.57	0.019	0.203	0.688	0.123	0.059	0.999	0.925	0.553	0.995	0.929
Compound_624	NC(=NN/C=C/1\C=CC=CC1=O)N	0.429	0.463	0.889	0.64	0.175	0.277	0.004	0.965	0.688	0.023	0.356
Compound_625	C=CCOC1COC1	0.962	0.172	0.498	0.669	0.623	0.374	0.995	0.986	0.167	0.995	0.747
Compound_626	C=CCCC(=O)/C=C/C=C(/CCC=C(C)C)\C	0.838	0.031	0.918	0.609	0.233	0.06	0.92	0.961	0.33	0.993	0.943
Compound_627	CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCC=CCCCCCCCC	0.323	0.093	0.004	0.317	0.098	0.277	0.142	0.049	0.341	0.343	0.287
Compound_628	CCP(=O)([O-])[O-]	0.792	0.126	0.227	0.571	0.353	0.132	0.935	0.764	0.775	0.989	0.766
Compound_629	CCCCC/C(=C/CCCCCC)/C=Nc1ccccc1C(=O)OC	0.643	0.503	0.868	0.632	0.221	0.306	0.622	0.711	0.794	0.953	0.836
Compound_630	N#CCC(=C)CCCC(=C)C	0.993	0.162	0.358	0.546	0.468	0.035	0.987	0.994	0.776	0.93	0.961
Compound_631	O=CCc1ccc2c(c1)CCCC2	0.557	0.334	0.591	0.508	0.062	0.337	0.99	0.811	0.942	1.0	0.943
Compound_632	CCCCCC(=Cc1ccco1)C=O	0.754	0.293	0.575	0.597	0.029	0.328	0.866	0.985	0.53	0.999	0.967
Compound_633	CCC(=C)C(=O)OCC(=C)C	0.922	0.107	0.101	0.628	0.319	0.034	0.998	0.953	0.82	1.0	0.965
Compound_634	COC(=O)c1ccc(cc1c1ccc(cc1)C)C(=O)OC	0.761	0.504	0.964	0.697	0.196	0.534	0.944	0.247	0.664	0.242	0.733
Compound_635	COC(=O)c1ccc2c(c1)C(=O)c1c2cc(cc1)C(=O)OC	0.831	0.765	0.995	0.742	0.018	0.311	0.955	0.765	0.589	0.166	0.886
Compound_636	COC(=O)c1ccc(cc1)C(=O)OCc1ccc(cc1)C	0.631	0.576	0.874	0.585	0.29	0.758	0.973	0.009	0.814	0.155	0.842
Compound_637	COC(=O)c1ccc(cc1)c1cc(C)ccc1C(=O)OC	0.721	0.504	0.964	0.697	0.196	0.534	0.944	0.247	0.627	0.242	0.733
Compound_638	COC(=O)c1ccc(c2c1oc(=O)c1c2cccc1)C	0.537	0.778	0.939	0.465	0.487	0.858	0.984	0.306	0.736	0.015	0.892
Compound_639	COC(=O)c1ccc2c(c1)c(=O)oc1c2cccc1C(=O)OC	0.559	0.778	0.908	0.544	0.312	0.821	0.992	0.307	0.551	0.015	0.892
Compound_640	ClC(=O)CN1C(=O)c2c(C1=O)cccc2	0.748	0.532	0.485	0.648	0.189	0.234	0.365	0.965	0.479	0.545	0.856
Compound_641	Cc1cccc(c1Cl)C	0.818	0.137	0.374	0.633	0.231	0.136	0.979	0.426	0.765	0.996	0.102
Compound_642	COc1cc(cc(c1OCc1ccccc1)OC)C(=O)CC(=O)OCc1ccccc1	0.56	0.551	0.663	0.564	0.977	0.851	0.914	0.621	0.651	0.53	0.836
Compound_643	Oc1cc(cc(c1)O)NC(=O)c1ccccc1	0.888	0.82	0.946	0.725	0.792	0.342	0.922	0.247	0.779	0.394	0.782
Compound_644	CCCCN(P(=O)(OCC)OCC)CCCC	0.263	0.182	0.442	0.521	0.191	0.145	0.039	0.33	0.518	0.341	0.531
Compound_645	COc1ccc(cc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2cc(ccc2C)N(=O)=O)/C1=O)Cl	0.663	0.746	0.972	0.677	0.805	0.753	0.965	0.884	0.416	0.994	0.912
Compound_646	COc1ccc(cc1N/N=C/1\C(=O)C(=Cc2c1cccc2)C(=O)Nc1cc(Cl)ccc1OC)N(=O)=O	0.663	0.746	0.972	0.686	0.811	0.785	0.957	0.866	0.42	0.994	0.912
Compound_647	CCNc1ccc(cc1C)C(c1ccccc1Cl)c1ccc(c(c1)C)NCC	0.634	0.596	0.907	0.462	0.932	0.937	0.921	0.373	0.477	0.993	0.679
Compound_648	CCN(c1ccc(cc1)C(c1cc(cc2c1ccc(c2)S(=O)(=O)O)S(=O)(=O)O)c1ccc(cc1)N(CC)CC)CC	0.543	0.49	0.955	0.489	0.933	0.738	0.931	0.85	0.459	0.88	0.399
Compound_649	COC(=O)C(=O)c1ccc(cc1O)O	0.478	0.153	0.691	0.623	0.532	0.657	0.692	0.404	0.257	0.171	0.16
Compound_650	COC(=O)/C(=C\1/C=CC(=O)C=C1O)/N	0.505	0.477	0.037	0.63	0.582	0.552	0.661	0.912	0.713	0.065	0.513
Compound_651	CCOc1cc(N(=O)=O)c(cc1Cl)C	0.821	0.357	0.934	0.769	0.82	0.622	0.997	0.97	0.455	0.969	0.943
Compound_652	CCOc1c(Cl)cc(cc1Cl)C	0.702	0.202	0.945	0.735	0.66	0.579	0.941	0.867	0.532	0.987	0.792
Compound_653	COC(=O)Cc1ccc(cc1O)O	0.27	0.219	0.681	0.636	0.538	0.353	0.653	0.644	0.425	0.044	0.031
Compound_654	OC(=O)c1cc(Cl)c(cc1O)O	0.534	0.184	0.079	0.362	0.696	0.49	0.306	0.658	0.486	0.954	0.236
Compound_655	NC(=O)c1cc(Cl)c(cc1O)O	0.68	0.417	0.167	0.378	0.414	0.6	0.545	0.031	0.572	0.136	0.593
Compound_656	CCCCOc1cc(N2CCOCC2)c(cc1N)OCCCC	0.348	0.484	0.906	0.538	0.269	0.287	0.019	0.709	0.412	0.02	0.532
Compound_657	CCCCOc1cc(N2CCCC2)c(cc1N)OCCCC	0.286	0.502	0.773	0.517	0.286	0.299	0.014	0.76	0.511	0.052	0.436
Compound_658	CCCCOc1cc(N(=O)=O)c(cc1N1CCCC1)OCCCC	0.46	0.499	0.139	0.603	0.576	0.663	0.344	0.965	0.499	0.456	0.721
Compound_659	OCCCCC(c1ccc(cc1O)O)c1ccc(cc1O)O	0.937	0.528	0.275	0.621	0.927	0.951	0.504	0.396	0.098	0.538	0.123
Compound_660	CCOc1cc(N(CC)CC)c(cc1N)OCC	0.194	0.475	0.985	0.537	0.221	0.258	0.008	0.602	0.425	0.168	0.528
Compound_661	COc1cc(ccc1N1CCCC1)N(=O)=O	0.635	0.431	0.243	0.51	0.116	0.329	0.151	0.843	0.686	0.119	0.646
Compound_662	Cc1cc(ccc1N1CCCC1)N(=O)=O	0.694	0.348	0.077	0.665	0.066	0.67	0.938	0.946	0.697	0.213	0.648
Compound_663	CCOC(=O)Cc1ccc(cc1O)O	0.316	0.338	0.787	0.7	0.627	0.474	0.64	0.536	0.189	0.291	0.249
Compound_664	CCOc1cc(Cl)c(cc1Cl)OCC	0.74	0.204	0.843	0.683	0.646	0.508	0.96	0.563	0.485	0.99	0.745
Compound_665	COC(=O)c1cc(Cl)c(cc1O)O	0.806	0.2	0.535	0.555	0.775	0.523	0.555	0.112	0.556	0.744	0.225
Compound_666	O=C1O/C(=C/c2ccc3c(n2)ccc2c3cccc2)/c2c1cccc2	0.855	0.682	0.988	0.628	0.96	0.892	0.998	0.824	0.665	0.391	0.9
Compound_667	O=C(C(C(=O)Nc1cccc(c1Cl)Cl)N=Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1)Nc1cccc(c1Cl)Cl	0.609	0.667	1.001	0.852	0.849	0.763	0.94	0.97	0.483	0.981	0.934
Compound_668	CC1=CCC2CC1SC2(C)C	0.81	0.412	0.152	0.554	0.547	0.069	0.924	0.697	0.779	0.996	0.457
Compound_669	OCC1COCC(C1=O)CO	0.587	0.258	0.017	0.43	0.082	0.064	0.118	0.021	0.562	0.378	0.099
Compound_670	CCOc1cnc(cn1)C	0.641	0.252	0.41	0.485	0.075	0.084	0.001	0.433	0.461	0.313	0.574
Compound_671	CCCCCCCCCCOCCOCCOCCOCCOCCOCCOC(=O)/C=C/C(=O)O	0.982	0.097	0.038	0.537	0.945	0.944	0.991	0.975	0.925	0.994	0.883
Compound_672	CCCOC1CCCCCCCCCCC1	0.954	0.135	0.194	0.515	0.068	0.072	0.995	0.852	0.511	0.999	0.488
Compound_673	O=CCOc1ccc(cc1C)C(C)(C)C	0.291	0.278	0.621	0.504	0.126	0.79	0.102	0.946	0.818	0.553	0.531
Compound_674	CC(CC/C=C/1\CCCC1=O)C	0.915	0.312	0.916	0.616	0.151	0.016	0.226	0.842	0.178	0.999	0.935
Compound_675	CCCCCCC(=Cc1ccccc1)C(OCC)OCC	0.938	0.331	0.813	0.64	0.1	0.701	0.998	0.971	0.594	1.0	0.868
Compound_676	CCCCCCCCCCCCc1cc(CN(CCO)CCO)c(c(c1)CN(CCO)CCO)O	0.39	0.306	0.044	0.191	0.042	0.813	0.027	0.409	0.88	0.082	0.096
Compound_677	ClC(=O)C1CC(C)(C)NC(C1)(C)C	0.272	0.235	0.067	0.455	0.016	0.125	0.344	0.786	0.195	0.782	0.135
Compound_678	COCCCNC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl	0.159	0.383	0.016	0.299	0.5	0.619	0.02	0.813	0.437	0.01	0.065
Compound_679	O=C1N(C2C3CC4CC2CC(C3)C4)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.893	0.604	0.167	0.586	0.693	0.751	0.952	0.903	0.413	0.988	0.798
Compound_680	CC(=O)CN1CCCCC1	0.359	0.189	0.082	0.11	0.014	0.029	0.006	0.265	0.416	0.573	0.047
Compound_681	CCOC(=O)c1cc(ccc1C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)C(=O)OCC)C(=O)OCC	0.89	0.557	0.995	0.702	0.853	0.629	0.814	0.688	0.623	0.96	0.921
Compound_682	Clc1nnc(c(c1)C(=O)Nc1c(C)c(Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)O)c(c(c1C)S(=O)(=O)O)C)Cl	0.584	0.518	0.99	0.558	0.725	0.661	0.792	0.781	0.452	0.47	0.351
Compound_683	COc1ccccc1c1ccccc1C(=O)N	0.694	0.702	0.888	0.533	0.043	0.808	0.986	0.18	0.679	0.05	0.204
Compound_684	CCCCCCSCCC(=O)OC	0.777	0.017	0.145	0.653	0.355	0.051	0.996	0.954	0.409	0.993	0.931
Compound_685	CCCCCCSCCC(=O)OCC(CO)O	0.634	0.33	0.025	0.734	0.471	0.147	0.228	0.117	0.306	0.944	0.16
Compound_686	CCOC(Cc1ccc(cc1)C(C)C)OCC	0.398	0.116	0.709	0.52	0.04	0.389	0.915	0.511	0.421	0.997	0.676
Compound_687	Cc1occc(=O)c1OC(=O)CCC	0.779	0.367	0.082	0.512	0.202	0.76	0.999	0.235	0.397	0.521	0.173
Compound_688	CCCCCCCCCCCCCCCCCC(=O)c1ccccc1	0.956	0.11	0.587	0.525	0.059	0.539	0.976	0.92	0.712	0.999	0.767
Compound_689	Cc1sc2c(n1)cc1c(c2)OC2(O1)CCCCC2	0.722	0.628	0.968	0.432	0.61	0.711	0.809	0.957	0.542	0.935	0.511
Compound_690	O=N(=O)c1cc2OC3(Oc2cc1SSc1cc2OC4(Oc2cc1N(=O)=O)CCCCC4)CCCCC3	0.751	0.505	0.89	0.557	0.84	0.67	0.964	0.992	0.284	0.97	0.772
Compound_691	CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC(C)C	0.937	0.014	0.841	0.737	0.411	0.063	0.996	0.957	0.173	1.0	0.937
Compound_692	SCCOC(=O)CCSCCC(=O)OCCS	0.345	0.054	0.063	0.655	0.459	0.246	0.95	0.7	0.463	0.959	0.895
Compound_693	COC(COc1ccccc1)OC	0.275	0.098	0.571	0.59	0.16	0.249	0.967	0.326	0.805	0.655	0.162
Compound_694	C=CCCCCCCCCC(=O)Oc1ccc(cc1)C	0.879	0.27	0.607	0.75	0.53	0.243	0.987	0.856	0.044	0.999	0.168
Compound_695	CCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.956	0.676	0.985	0.708	0.702	0.769	0.967	0.972	0.686	0.992	0.914
Compound_696	N#CCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCC#N	0.761	0.684	0.115	0.509	0.693	0.652	0.261	0.839	0.598	0.858	0.633
Compound_697	CCCCCc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.783	0.815	0.918	0.701	0.972	0.899	0.993	0.959	0.635	0.591	0.955
Compound_698	O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O	0.906	0.24	0.049	0.486	0.486	0.057	0.063	0.88	0.368	0.856	0.551
Compound_699	O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)n(c1=O)C	0.582	0.691	0.686	0.364	0.399	0.86	0.91	0.303	0.45	0.041	0.662
Compound_700	CCc1cc(N(=O)=O)c(cc1Cl)S(=O)(=O)O	0.689	0.389	0.782	0.505	0.755	0.633	0.983	0.867	0.398	0.821	0.386
Compound_701	CCc1c(Cl)cc(cc1N(=O)=O)S(=O)(=O)O	0.724	0.389	0.867	0.436	0.73	0.64	0.986	0.905	0.411	0.852	0.387
Compound_702	CCc1c(N)cc(cc1Cl)S(=O)(=O)O	0.382	0.349	0.856	0.326	0.738	0.64	0.974	0.018	0.373	0.163	0.213
Compound_703	CCc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.778	0.284	0.883	0.393	0.672	0.532	0.987	0.864	0.369	0.274	0.345
Compound_704	O=C(N(COP(=O)(O)O)COP(=O)(O)O)N(COP(=O)(O)O)COP(=O)(O)O	0.411	0.089	0.011	0.253	0.554	0.419	0.005	0.013	0.574	0.045	0.333
Compound_705	N#CCCN(c1ccccc1)CCC(=O)OC	0.549	0.493	0.185	0.491	0.483	0.045	0.023	0.99	0.374	0.037	0.86
Compound_706	O=C1c2c(cccc2C(=O)c2c1cccc2Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1	0.716	0.72	0.962	0.698	0.932	0.645	0.966	0.816	0.766	0.909	0.984
Compound_707	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1S(=O)(=O)O)C	0.422	0.416	0.946	0.426	0.782	0.586	0.947	0.7	0.399	0.277	0.313
Compound_708	CCCC(COC(=O)C(=C)C)(C)C	0.958	0.041	0.134	0.693	0.509	0.07	0.983	0.958	0.895	0.997	0.944
Compound_709	OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N	0.629	0.639	0.944	0.548	0.621	0.349	0.28	0.549	0.316	0.042	0.889
Compound_710	COC(=O)CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCOC(=O)C	0.733	0.746	0.184	0.486	0.688	0.652	0.127	0.777	0.49	0.871	0.422
Compound_711	CCOC(=O)/C(=C(/c1ccc(cc1)N(CCOC(=O)c1ccccc1)CCOC(=O)c1ccccc1)\C#N)/C#N	0.599	0.634	0.87	0.704	0.967	0.612	0.899	0.879	0.511	0.983	0.933
Compound_712	SCCC(=O)OCC(CO)(CO)CC	0.505	0.116	0.127	0.665	0.208	0.321	0.61	0.708	0.428	0.852	0.53
Compound_713	O=C1N(C2CCCCCCCCCCC2)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.893	0.516	0.173	0.588	0.552	0.7	0.877	0.879	0.451	0.838	0.483
Compound_714	CCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.884	0.699	0.262	0.612	0.533	0.682	0.866	0.92	0.494	0.984	0.647
Compound_715	O=C1N(C2CCCCCC2)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.852	0.523	0.173	0.588	0.564	0.681	0.353	0.879	0.441	0.838	0.602
Compound_716	CCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.852	0.699	0.262	0.612	0.487	0.664	0.188	0.92	0.485	0.984	0.647
Compound_717	CCCCCCN(C(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl)CCCCCC	0.517	0.373	0.059	0.395	0.584	0.654	0.303	0.798	0.455	0.551	0.16
Compound_718	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.658	0.24	1.0	0.967	0.933	1.0	0.973
Compound_719	CP(CCOC(=O)C(=C)C)C	0.843	0.044	0.521	0.672	0.924	0.511	0.998	0.871	0.927	0.976	0.874
Compound_720	COc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C	0.546	0.852	0.963	0.737	0.959	0.919	0.994	0.904	0.73	0.472	0.972
Compound_721	O=N(=O)c1cc(N(=O)=O)c(c2c1C(=O)c1c(C2=O)c(O)ccc1N(=O)=O)O	0.832	0.786	0.95	0.751	0.92	0.816	0.994	0.999	0.458	0.993	0.989
Compound_722	COC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1C)N	0.905	0.81	0.994	0.688	0.357	0.939	0.496	0.536	0.856	0.482	0.582
Compound_723	O=C1c2c(ccc(c2C(=O)c2c1cc(Cl)c(c2)Cl)Nc1cccc2c1CCCC2)Nc1cccc2c1CCCC2	0.613	0.583	0.951	0.609	0.867	0.549	0.998	0.993	0.624	0.651	0.975
Compound_724	CCOC(=O)c1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3c(cc2C)Nc1ccc(cc1)Cl	0.641	0.812	0.974	0.705	0.909	0.826	0.995	0.333	0.466	0.594	0.675
Compound_725	ClN=Nc1cc(C)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)O	0.416	0.514	0.983	0.473	0.614	0.616	0.907	0.187	0.383	0.686	0.488
Compound_726	O=C1c2c(cccc2C(=O)c2c1cccc2Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.699	0.644	0.929	0.664	0.954	0.603	0.976	0.893	0.729	0.859	1.002
Compound_727	OCCOc1ccc(cc1)N=Nc1cc(OC)c(cc1C)N	0.564	0.705	0.996	0.633	0.666	0.662	0.847	0.894	0.353	0.123	0.523
Compound_728	N#CCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CC	0.746	0.448	0.507	0.716	0.494	0.616	0.981	0.873	0.427	0.383	0.651
Compound_729	SCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C	0.914	0.132	0.791	0.525	0.246	0.226	0.99	0.1	0.45	0.904	0.506
Compound_730	C/C=C/c1cc(OC)c(cc1C(C)(C)C)O	0.892	0.26	0.896	0.671	0.67	0.16	0.847	0.988	0.797	0.882	0.669
Compound_731	CC(=O)N1CCN(CC1)c1ccc(cc1)O	0.157	0.541	0.338	0.612	0.402	0.229	0.007	0.367	0.481	0.019	0.07
Compound_732	Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COC(=O)c1ccccc1)Cn1cncn1	0.709	0.768	0.939	0.92	0.51	0.842	0.153	0.378	0.424	0.896	0.822
Compound_733	CC(=C)C(=O)OCCCOc1ccccc1	0.681	0.371	0.433	0.752	0.292	0.087	0.498	0.974	0.922	0.961	0.371
Compound_734	CC(=O)OCCN(c1ccc(c(c1)C)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CCOC(=O)C	0.863	0.641	0.964	0.691	0.642	0.653	0.84	0.947	0.661	0.954	0.565
Compound_735	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCOC(=O)CC	0.911	0.57	0.732	0.709	0.778	0.743	0.481	0.967	0.364	0.939	0.809
Compound_736	OCCSc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.579	0.582	0.994	0.647	0.86	0.713	0.971	0.868	0.37	0.12	0.876
Compound_737	OCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CCC(=O)OCC	0.711	0.723	0.04	0.447	0.687	0.652	0.023	0.695	0.363	0.719	0.47
Compound_738	Oc1ccc(cc1)Sc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.662	0.64	0.991	0.767	0.866	0.685	0.988	0.95	0.603	0.619	0.979
Compound_739	CCOC1=C(C)CCC1=O	0.73	0.435	0.513	0.426	0.042	0.101	0.962	0.33	0.156	0.998	0.951
Compound_740	CCOC(OCC)CCCCCC(C)C	0.918	0.044	0.788	0.508	0.058	0.08	0.994	0.76	0.064	0.999	0.884
Compound_741	O=N(=O)c1ccc(cc1)N=Nc1ccc(c2c1cccc2)N	1.007	0.658	1.0	0.73	0.713	0.989	0.996	0.997	0.716	0.997	0.934
Compound_742	O=C1CC[C@H](N1)C(=O)Oc1cccc2c1cccc2	0.06	0.588	0.564	0.449	0.087	0.096	0.616	0.868	0.359	0.066	0.071
Compound_743	O=C1CC[C@H](N1)C(=O)Oc1ccc2c(c1)cccc2	0.06	0.588	0.476	0.477	0.175	0.235	0.428	0.839	0.367	0.066	0.071
Compound_744	O=C1N(C2CCCCCCC2)C(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.884	0.516	0.173	0.588	0.533	0.696	0.943	0.879	0.429	0.838	0.483
Compound_745	O=C1CC(=NN1c1ccc(cc1C)S(=O)(=O)O)C(=O)O	0.373	0.318	0.867	0.312	0.412	0.58	0.386	0.137	0.405	0.005	0.233
Compound_746	Brc1ccc(cc1)OCc1ccccc1	0.839	0.754	0.79	0.707	0.614	0.645	0.997	0.72	0.58	0.991	0.976
Compound_747	C[N+](=CCOC(=O)C(=C)C)C	0.522	0.102	0.07	0.642	0.204	0.104	0.054	0.713	0.825	0.507	0.852
Compound_748	O=C1c2c(ccc(c2C(=O)c2c1cc(Cl)c(c2)Cl)Nc1ccc2c(c1)CCCC2)Nc1ccc2c(c1)CCCC2	0.747	0.607	0.959	0.632	0.881	0.605	0.998	0.997	0.708	0.926	0.994
Compound_749	C/C=C(/Br)\Cl	0.931	0.398	0.625	0.641	0.34	0.019	0.999	0.995	0.927	1.0	0.884
Compound_750	C/C(=C/Br)/Cl	0.951	0.305	0.428	0.599	0.288	0.014	0.998	0.99	0.927	1.0	0.942
Compound_751	CC1CC(=Cc2ccc(cc2)NC(=O)C)C(=O)/C(=C/c2ccc(cc2)NC(=O)C)/C1	0.769	0.711	0.642	0.561	0.659	0.986	0.978	0.859	0.838	0.989	0.875
Compound_752	CN(c1cc(NC(=O)C)ccc1OC)CCC#N	0.363	0.428	0.095	0.488	0.188	0.191	0.002	0.337	0.661	0.004	0.116
Compound_753	CNc1cc(ccc1OC)NC(=O)C	0.203	0.355	0.967	0.595	0.075	0.135	0.005	0.026	0.813	0.243	0.326
Compound_754	CCOC(=O)N1C(=S)SCC1=O	0.153	0.375	0.609	0.621	0.058	0.4	0.794	0.061	0.404	0.338	0.627
Compound_755	COC(=O)N1C(=S)SCC1=O	0.205	0.4	0.353	0.629	0.055	0.355	0.779	0.254	0.428	0.454	0.469
Compound_756	OCNC(=O)OCCOC(C)C	0.283	0.128	0.09	0.352	0.061	0.059	0.02	0.063	0.511	0.034	0.23
Compound_757	N#CC/C(=C/CCC(=C(C)C)C)/C	0.876	0.102	0.771	0.533	0.457	0.029	0.771	0.942	0.763	0.819	0.933
Compound_758	CC(OC(=O)c1ccc(cc1)C(C)(C)C)C	0.607	0.113	0.933	0.619	0.166	0.436	0.691	0.075	0.716	0.832	0.328
Compound_759	CCCCCCCC/C=C/CBr	0.988	0.04	0.331	0.7	0.466	0.06	0.997	0.978	0.964	1.0	0.928
Compound_760	NCc1ccc(c(c1)Cl)C	0.648	0.099	0.287	0.554	0.117	0.185	0.06	0.172	0.688	0.36	0.039
Compound_761	CCN(Cc1ccccc1OC)Cc1ccccc1OC	0.06	0.54	0.296	0.123	0.051	0.718	0.082	0.002	0.454	0.484	0.413
Compound_762	CCNCCCN(CCCNCC)CC	0.056	0.211	0.003	0.141	0.014	0.007	0.001	0.451	0.352	0.898	0.158
Compound_763	CC(CN(C)C)CN(C)C	0.256	0.24	0.008	0.117	0.023	0.033	0.002	0.232	0.358	0.603	0.225
Compound_764	NCCCNC/C=C/CN	0.046	0.103	0.016	0.387	0.062	0.004	0.001	0.15	0.387	0.035	0.252
Compound_765	O=C(C(C(=O)Nc1cccc(c1Cl)Cl)N=Nc1cccc2c1C(=O)c1c(C2=O)cccc1)Nc1cccc(c1Cl)Cl	0.662	0.667	1.001	0.847	0.84	0.768	0.94	0.971	0.458	0.981	0.934
Compound_766	OCNC(=O)OCC(C)C	0.168	0.077	0.036	0.329	0.031	0.027	0.011	0.039	0.366	0.021	0.258
Compound_767	Oc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.588	0.329	0.961	0.503	0.748	0.65	0.941	0.848	0.511	0.077	0.62
Compound_768	CCC(CBr)(CBr)CC	0.914	0.148	0.287	0.633	0.174	0.059	0.969	0.982	0.763	0.999	0.924
Compound_769	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)N)CCO	0.031	0.105	0.004	0.228	0.023	0.179	0.008	0.026	0.34	0.02	0.136
Compound_770	CCc1nc2c(o1)cccc2	0.07	0.51	0.966	0.477	0.451	0.544	0.11	0.78	0.885	0.312	0.848
Compound_771	ON=C(C(=O)c1ccccc1)C(=O)C	0.897	0.326	0.961	0.543	0.087	0.902	0.788	0.5	0.47	0.695	0.717
Compound_772	CC(Cc1nc2c(o1)cccc2)C	0.062	0.497	0.934	0.508	0.442	0.55	0.076	0.611	0.718	0.244	0.649
Compound_773	N#CCCNCCNCCNCCNCCC#N	0.035	0.08	0.022	0.332	0.145	0.025	0.0	0.193	0.278	0.154	0.467
Compound_774	COc1ccc(cc1N/N=C/1\C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccccc1OC)N(=O)=O	0.653	0.766	0.949	0.627	0.787	0.804	0.964	0.8	0.409	0.987	0.907
Compound_775	CCCCCCCCCCCCCCOc1ccc(cc1N)S(=O)(=O)O	0.661	0.47	0.982	0.395	0.487	0.611	0.754	0.117	0.418	0.035	0.531
Compound_776	CCCCCCCCCCCCCCOc1ccccc1NC(=O)C	0.593	0.592	0.445	0.532	0.272	0.194	0.481	0.647	0.351	0.65	0.402
Compound_777	Nc1cc(Cl)c(cc1NCCCO)Cl	0.405	0.456	0.921	0.372	0.222	0.334	0.003	0.876	0.336	0.008	0.506
Compound_778	CCN1CC(=O)N(C1=S)C	0.104	0.336	0.431	0.551	0.019	0.138	0.005	0.063	0.575	0.669	0.263
Compound_779	CCCN(C1CC1)C	0.199	0.373	0.017	0.071	0.035	0.065	0.003	0.048	0.564	0.879	0.623
Compound_780	COc1cc(Br)cc(c1Br)C	0.87	0.154	0.633	0.669	0.685	0.652	0.959	0.063	0.721	0.982	0.824
Compound_781	CCN(c1nc(SN)nc(n1)SN)CC	0.155	0.327	0.207	0.403	0.047	0.133	0.011	0.436	0.783	0.671	0.399
Compound_782	Cc1ccc(cc1)S(=O)(=O)Oc1cc(cc2c1ccc(c2)N)S(=O)(=O)O	0.708	0.289	0.986	0.487	0.894	0.688	0.908	0.734	0.419	0.166	0.894
Compound_783	CCN(S(=O)(=O)c1cc(C)ccc1N)c1ccccc1	0.244	0.364	0.612	0.517	0.404	0.694	0.39	0.66	0.109	0.102	0.193
Compound_784	Oc1cccc2c1c(ccc2S(=O)(=O)O)Nc1ccccc1	0.787	0.229	0.936	0.512	0.778	0.648	0.646	0.922	0.467	0.46	0.806
Compound_785	OC(=O)c1ccccc1NS(=O)(=O)c1ccc(c(c1)N(=O)=O)Cl	0.349	0.315	0.288	0.334	0.544	0.637	0.12	0.906	0.416	0.839	0.646
Compound_786	CCN(S(=O)(=O)c1cc(ccc1C)N(=O)=O)c1ccccc1	0.634	0.46	0.48	0.582	0.334	0.671	0.968	0.386	0.364	0.695	0.512
Compound_787	OCCNS(=O)(=O)c1cc(ccc1C)N(=O)=O	0.298	0.341	0.18	0.227	0.203	0.563	0.005	0.184	0.32	0.002	0.398
Compound_788	O=N(=O)c1ccc(cc1)Oc1ccc(cc1)C1CCCCC1	0.941	0.588	0.584	0.545	0.995	0.997	0.992	0.939	0.243	0.992	0.911
Compound_789	OCCNS(=O)(=O)c1cccc(c1)N1N=C(CC1=O)C	0.246	0.438	0.128	0.178	0.128	0.561	0.006	0.013	0.394	0.004	0.19
Compound_790	OC(=O)CCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC1CCCCC1	0.394	0.609	0.385	0.19	0.675	0.146	0.677	0.345	0.249	0.052	0.401
Compound_791	CCCCCCCCCCCCOC(=O)c1cc(ccc1C(=O)[O-])S(=O)(=O)[O-]	0.882	0.34	0.87	0.463	0.512	0.443	0.758	0.8	0.478	0.978	0.194
Compound_792	Nc1ccccc1S(=O)(=O)Oc1ccc(cc1)C(c1ccc(cc1)OS(=O)(=O)c1ccccc1N)(C)C	0.705	0.367	0.9	0.668	0.95	0.871	0.592	0.824	0.384	0.055	0.411
Compound_793	COc1cc(OC)c(c(c1)S(=O)(=O)Cl)NC(=O)C	0.27	0.454	0.846	0.605	0.405	0.466	0.334	0.194	0.595	0.811	0.481
Compound_794	OC(=O)C(C(=O)O)CCCCCCCCCCC(C(=O)O)C(=O)O	0.746	0.06	0.087	0.2	0.258	0.09	0.631	0.335	0.025	0.12	0.175
Compound_795	CCOC(=O)C(=C(C)C)C(=O)OCC	0.895	0.103	0.766	0.632	0.333	0.111	0.967	0.576	0.713	0.994	0.984
Compound_796	CCOC(=O)C(=C1CCCCC1)C#N	0.98	0.444	0.532	0.608	0.691	0.177	0.991	0.929	0.578	0.995	0.947
Compound_797	CCCCOC(=O)CCC(C)(C)C	0.743	0.011	0.232	0.677	0.096	0.024	0.968	0.55	0.617	0.994	0.851
Compound_798	COc1cc(c(cc1NC(=O)C)C)S(=O)(=O)Cl	0.455	0.478	0.879	0.64	0.162	0.615	0.174	0.363	0.545	0.785	0.474
Compound_799	OCCS(=O)(=O)c1cc(OC)c(cc1OC)NC(=O)C	0.253	0.419	0.135	0.441	0.475	0.636	0.089	0.074	0.385	0.075	0.142
Compound_800	NCCCN(CCCNc1ccccc1N(=O)=O)C	0.434	0.197	0.229	0.213	0.481	0.074	0.002	0.87	0.391	0.028	0.58
Compound_801	COCNC(=NCOC)NC#N	0.173	0.152	0.397	0.365	0.166	0.054	0.0	0.572	0.375	0.04	0.341
Compound_802	COc1cncc(n1)CC(C)C	0.249	0.284	0.454	0.49	0.051	0.109	0.003	0.22	0.635	0.118	0.156
Compound_803	Nc1ccc(cc1)C(c1ccc(cc1)N)(c1ccc(cc1)Nc1ccccc1)O	0.714	0.774	0.455	0.529	0.973	0.942	0.988	0.742	0.67	0.148	0.994
Compound_804	C/C=C/C(=O)O/C=C/C1CCCCC1	0.885	0.152	0.212	0.608	0.722	0.278	0.995	0.993	0.954	1.0	0.272
Compound_805	CCC/C=C/CC/C=C/C(=O)OCC	0.915	0.025	0.504	0.72	0.733	0.26	0.999	0.986	0.836	1.0	0.915
Compound_806	O=CCC(CC(C)C)(C)C	0.89	0.047	0.663	0.433	0.064	0.241	0.958	0.357	0.535	0.965	0.794
Compound_807	CCCCCCCC=CC#N	0.997	0.161	0.16	0.599	0.684	0.062	0.985	0.963	1.002	0.999	0.866
Compound_808	Brc1ccc(cc1)c1nnc(o1)c1cccc2c1cccc2	0.505	0.66	0.924	0.78	0.541	0.653	0.996	0.311	0.545	0.755	0.731
Compound_809	COc1cccc(c1)c1nnc(o1)c1ccc2c(c1)cccc2	0.316	0.77	0.943	0.818	0.66	0.666	0.995	0.985	0.492	0.893	0.833
Compound_810	Brc1cccc(c1)c1nnc(o1)c1ccc2c(c1)cccc2	0.437	0.66	0.956	0.777	0.678	0.649	0.997	0.312	0.678	0.755	0.731
Compound_811	C#CCOc1cc(c(cc1Cl)Cl)n1nc2n(c1=O)CCCC2	0.598	0.529	0.195	0.575	0.38	0.822	0.041	0.566	0.415	0.025	0.443
Compound_812	CCOc1cc(N(=O)=O)c(cc1N(CC)CC)OCC	0.449	0.45	0.683	0.628	0.518	0.649	0.135	0.923	0.473	0.954	0.89
Compound_813	CCOc1cc(N2CCCC2)c(cc1N)OCC	0.291	0.461	0.773	0.522	0.236	0.28	0.003	0.62	0.388	0.055	0.381
Compound_814	CCOc1ccc(c(c1)N(C(=O)C)CC)OCC	0.39	0.591	0.509	0.7	0.365	0.213	0.11	0.838	0.369	0.123	0.206
Compound_815	CCCCOc1ccc(c(c1)Cl)OCCCC	0.649	0.263	0.623	0.726	0.631	0.568	0.901	0.92	0.556	0.984	0.838
Compound_816	CCOc1cc(N(=O)=O)c(cc1N(C(=O)C)CC)OCC	0.49	0.488	0.482	0.638	0.438	0.668	0.171	0.912	0.399	0.876	0.556
Compound_817	CCOc1cc(N(=O)=O)c(cc1N1CCCC1)OCC	0.552	0.47	0.139	0.607	0.528	0.654	0.09	0.94	0.444	0.629	0.743
Compound_818	CCCCOc1cc(Cl)c(cc1Cl)OCCCC	0.586	0.263	0.623	0.696	0.671	0.531	0.962	0.838	0.577	0.984	0.838
Compound_819	CCOc1cc(N(=O)=O)c(cc1N1CCCC1)C	0.476	0.455	0.183	0.613	0.22	0.499	0.095	0.982	0.462	0.205	0.734
Compound_820	CCNc1cc(OCC)c(cc1OCC)N	0.215	0.304	0.984	0.518	0.25	0.222	0.004	0.094	0.292	0.07	0.666
Compound_821	COc1cc(N)c(cc1N1CCOCC1)OC	0.25	0.526	0.972	0.497	0.188	0.252	0.009	0.338	0.468	0.003	0.461
Compound_822	CCOc1cc(ccc1N1CCCC1)N(=O)=O	0.567	0.434	0.196	0.577	0.201	0.389	0.061	0.739	0.522	0.279	0.718
Compound_823	CCOC(=O)C(=N)c1ccc(c(c1)OC)OC	0.415	0.259	0.829	0.686	0.223	0.209	0.827	0.098	0.516	0.024	0.3
Compound_824	OCCCCCC(=O)N(CCO)CCO	0.149	0.054	0.147	0.542	0.016	0.249	0.002	0.086	0.116	0.04	0.167
Compound_825	Oc1cc(cc(c1)C(=O)N)C(=O)N	0.549	0.257	0.244	0.317	0.046	0.548	0.078	0.021	0.722	0.002	0.127
Compound_826	O=Nc1cc(N=O)c(c2c1cccc2)O	0.921	0.798	0.984	0.676	0.937	0.827	0.985	0.936	0.766	0.997	0.952
Compound_827	COc1cc(N=Nc2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(C)C)NC(=O)C	0.815	0.735	0.759	0.578	0.685	0.652	0.329	0.476	0.745	0.989	0.719
Compound_828	N#CCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)C	0.802	0.65	0.115	0.499	0.691	0.652	0.261	0.828	0.58	0.86	0.647
Compound_829	OC[C@H]1O[C@@](OC(=O)C)(C(=O)C)[C@@]([C@]([C@@H]1O)(O)C(=O)C)(OC(=O)C)C(=O)C	0.532	0.318	0.004	0.456	0.028	0.11	0.579	0.224	0.547	0.039	0.362
Compound_830	S=C1NC(C)(C)C=C(N1c1ccc(cc1)C(=O)O)C	0.391	0.512	0.148	0.436	0.139	0.888	0.428	0.967	0.307	0.454	0.459
Compound_831	CCn1cc(C(=O)O)c(=O)c2c1cc(Cl)c(c2)F	0.389	0.615	0.114	0.295	0.691	0.522	0.567	0.38	0.516	0.043	0.399
Compound_832	CC(CCCCCCCCCCOC(=O)CCCC(=O)OCCCCCCCCCCC(C)C)C	0.86	0.002	0.658	0.693	0.137	0.069	0.997	0.551	0.259	0.99	0.859
Compound_833	CC(CCCCCCCCCCOC(=O)CCC(=O)OCCCCCCCCCCC(C)C)C	0.931	0.002	0.658	0.693	0.136	0.095	0.996	0.551	0.467	0.99	0.859
Compound_834	OCCN(c1cc(ccc1OC)NC(=O)C)CCC(=O)OCC	0.288	0.375	0.034	0.455	0.133	0.126	0.004	0.454	0.215	0.01	0.22
Compound_835	O=C=Nc1c(C(C)C)c(N=C=Nc2c(cc(c(c2C(C)C)N=C=O)C(C)C)C(C)C)c(cc1C(C)C)C(C)C	0.511	0.724	0.856	0.698	0.699	0.85	0.927	0.268	0.853	0.933	0.326
Compound_836	CCc1ccc(cc1)CC=O	0.492	0.113	0.617	0.539	0.03	0.245	0.998	0.52	0.872	0.951	0.541
Compound_837	O=CCc1ccc(cc1C)C	0.345	0.117	0.88	0.525	0.023	0.082	0.981	0.573	0.923	0.772	0.583
Compound_838	OCCOC(=O)c1coc(c1)Cc1ccccc1	0.392	0.393	0.702	0.544	0.058	0.195	0.707	0.129	0.44	0.382	0.288
Compound_839	CC(CC(=O)OC1=C(C)CCC1=O)C	0.706	0.326	0.783	0.471	0.062	0.034	0.737	0.769	0.319	0.949	0.783
Compound_840	COc1cc(N=Nc2cc(cc3c2c(O)cc(c3)S(=O)(=O)O)S(=O)(=O)O)c(cc1N)C	0.695	0.435	0.996	0.496	0.717	0.686	0.612	0.365	0.502	0.204	0.274
Compound_841	CCOC(=O)Cc1ccc(cc1N(=O)=O)N(=O)=O	0.375	0.365	0.774	0.591	0.276	0.138	0.973	0.367	0.484	0.875	0.766
Compound_842	CCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.975	0.608	0.966	0.63	0.7	0.652	0.946	0.582	0.65	0.985	0.862
Compound_843	NCCCCCC(=O)OCC(CO)(CO)CC	0.108	0.074	0.028	0.519	0.018	0.05	0.0	0.02	0.042	0.009	0.09
Compound_844	CCc1cc(cc(c1C)O)C(C)C	0.522	0.156	0.805	0.62	0.206	0.17	0.11	0.941	0.745	0.977	0.417
Compound_845	Oc1ccc(cc1Cc1ccccc1)Cc1ccccc1	0.83	0.593	0.902	0.669	0.967	1.0	0.506	0.988	0.812	0.989	0.765
Compound_846	CCOc1cc(N(=O)=O)c(cc1N1CCOCC1)C	0.536	0.597	0.669	0.662	0.212	0.507	0.082	0.929	0.437	0.47	0.718
Compound_847	Clc1ccc(cc1)Sc1ccc2c3c1cccc3c(=O)n1c2nc2c1ccc(c2)C	0.616	0.55	0.876	0.565	0.77	0.711	0.979	0.77	0.62	0.422	0.476
Compound_848	CC(=CCCC(=CCCC(=O)C)C)CCC=C(CCC=C(C)C)C	0.8	0.028	0.633	0.542	0.108	0.018	0.942	0.823	0.605	1.0	0.957
Compound_849	C=CC(=O)NC(C/C(=N/OC(=O)C)/C)(C)C	0.304	0.109	0.069	0.414	0.175	0.126	0.146	0.976	0.427	0.644	0.458
Compound_850	C1CCC(CC1)N1CC=CC1	0.505	0.312	0.042	0.166	0.114	0.263	0.019	0.183	0.813	0.768	0.121
Compound_851	CCCCCCCc1ccc(cc1)C(=O)OC	0.867	0.081	0.53	0.563	0.076	0.241	0.964	0.237	0.934	0.986	0.461
Compound_852	OCN(CCCOCCN(C)C)CO	0.042	0.094	0.006	0.143	0.056	0.027	0.002	0.077	0.14	0.012	0.226
Compound_853	CC(COC(=O)C=CC(=O)OC1CCCCC1)C	0.96	0.29	0.055	0.728	0.71	0.365	0.99	0.976	0.657	0.998	0.399
Compound_854	CC(=O)OCCN(c1ccc(c(c1)C)N=Nc1sc(cc1N(=O)=O)N(=O)=O)CCOC(=O)C	0.579	0.609	0.936	0.675	0.593	0.646	0.914	0.967	0.662	0.892	0.609
Compound_855	CC(CCCCCOP(=O)([O-])[O-])C	0.97	0.049	0.777	0.577	0.076	0.034	0.995	0.454	0.134	0.953	0.753
Compound_856	CCCCCCC(=Nc1ccc(cc1)N=C(CCCCCC)C)C	0.901	0.344	0.728	0.609	0.435	0.934	0.996	0.839	0.966	0.948	0.479
Compound_857	COCCCNCCCN	0.018	0.183	0.032	0.315	0.007	0.007	0.0	0.036	0.247	0.038	0.291
Compound_858	CCCCCCCCCCCCCCCOCCCNCCCN	0.09	0.183	0.01	0.377	0.024	0.166	0.154	0.063	0.411	0.84	0.27
Compound_859	O=c1ccc2c(o1)c(O)c1c(c2)CCO1	0.741	0.473	0.791	0.605	0.873	0.209	0.068	0.931	0.823	0.295	0.789
Compound_860	O=C(ON1C(=O)CCC1=O)Cc1ccc(cc1)N(=O)=O	0.231	0.437	0.517	0.542	0.24	0.204	0.908	0.745	0.371	0.669	0.429
Compound_861	CCN(CCCn1c(C)nc2c1ccc(c2)Cl)CC	0.135	0.698	0.248	0.223	0.546	0.775	0.43	0.436	0.649	0.938	0.109
Compound_862	Oc1cc2ccccc2nc1C1C(=O)c2c(C1=O)cc1c(c2)c(Br)ccc1Br	0.586	0.697	0.972	0.508	0.667	0.652	0.959	0.995	0.614	0.459	0.961
Compound_863	NCCNCCNC(=O)CCCCCCCCCCCCCCC(C)C	0.078	0.089	0.009	0.165	0.007	0.089	0.203	0.011	0.296	0.01	0.1
Compound_864	COCCOC(=O)CCNc1cc(ccc1OC)N(=O)=O	0.336	0.467	0.984	0.507	0.26	0.317	0.008	0.402	0.472	0.056	0.468
Compound_865	CCn1/c(=C/C=C/2\SC(=S)N(C2=O)CC(=O)O)/oc2c1cc(C)c(c2)C	0.564	0.526	0.093	0.459	0.372	0.551	0.767	0.28	0.797	0.926	0.429
Compound_866	OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)Nc1ccccc1)O	0.497	0.643	0.904	0.549	0.933	0.664	0.148	0.622	0.399	0.256	0.875
Compound_867	CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O	0.602	0.516	0.926	0.435	0.737	0.687	0.909	0.536	0.404	0.326	0.343
Compound_868	Oc1cc(ccc1N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1Cl)N(=O)=O)S(=O)(=O)O)Nc1ccc(c(c1)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N(=O)=O	0.784	0.398	1.0	0.596	0.736	0.661	0.727	0.971	0.437	0.768	0.481
Compound_869	CCCCOCCOC(C)(C)C	0.84	0.075	0.024	0.599	0.113	0.106	0.946	0.4	0.805	0.99	0.868
Compound_870	Cc1ccc(c(c1C)N)O	0.613	0.425	0.991	0.611	0.399	0.129	0.873	0.965	0.742	0.349	0.88
Compound_871	CCC(=O)Nc1cc(ccc1N=Nc1c(I)cc(cc1C#N)N(=O)=O)N(C)C	0.842	0.603	0.869	0.656	0.612	0.552	0.122	0.889	0.428	0.896	0.657
Compound_872	CCOC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCC(=O)OCC	0.706	0.63	0.394	0.488	0.607	0.646	0.788	0.832	0.39	0.966	0.46
Compound_873	CC(=O)OCCOc1cccc(c1)O	0.536	0.2	0.793	0.774	0.842	0.034	0.216	0.295	0.466	0.398	0.173
Compound_874	CCCCCC(=O)Oc1cccc(c1)C	0.475	0.192	0.527	0.669	0.246	0.008	0.539	0.889	0.202	0.933	0.366
Compound_875	OC(=O)c1cc(Nc2ccccc2C)c(cc1Nc1ccccc1C)C(=O)O	0.541	0.737	0.265	0.235	0.851	0.541	0.803	0.027	0.511	0.075	0.627
Compound_876	OCCCCCCCCCCCCCCCCCCc1ccccc1	0.792	0.131	0.201	0.54	0.095	0.616	0.985	0.484	0.092	0.364	0.145
Compound_877	O=C(OCc1ccccc1)CCCCCCCCCCc1ccccc1	0.684	0.643	0.402	0.598	0.39	0.821	0.998	0.917	0.085	0.976	0.863
Compound_878	Cc1cc(OB(Oc2cc(C)c(c(c2)C)Cl)Oc2cc(C)c(c(c2)C)Cl)cc(c1Cl)C	0.675	0.576	0.467	0.648	0.921	0.736	0.653	0.281	0.791	0.998	0.701
Compound_879	CCCCCC(=O)Oc1ccc(cc1)C	0.733	0.192	0.469	0.673	0.359	0.124	0.514	0.806	0.111	0.933	0.366
Compound_880	CCCOC(=O)/C=C/c1ccc(cc1)OC	0.93	0.233	0.711	0.855	0.463	0.806	0.827	0.515	0.664	0.846	0.306
Compound_881	CC(c1ccc2c(c1)cccn2)(C)C	0.659	0.571	0.786	0.542	0.18	0.132	0.17	0.295	0.96	0.938	0.859
Compound_882	CCCCCC(=O)CC(CCC=C(C)C)C	0.989	0.033	0.354	0.608	0.111	0.006	0.889	0.894	0.558	1.0	0.982
Compound_883	CCCCCCCC(=O)OCCCc1ccccc1	0.829	0.075	0.402	0.723	0.11	0.069	0.996	0.71	0.395	0.995	0.729
Compound_884	O=C1CCCc2c1c1CCCc3c1c1c2CCCc1cc3	0.703	0.736	0.85	0.516	0.798	0.907	0.973	0.873	0.803	0.999	0.981
Compound_885	O=N(=O)c1c(O)ccc(c1C)Cl	0.907	0.159	0.706	0.687	0.794	0.482	0.884	0.984	0.572	0.989	0.943
Compound_886	Oc1ccc(c(c1)C(C)C)C(C)C	0.856	0.067	0.699	0.657	0.662	0.291	0.693	0.949	0.526	0.978	0.339
Compound_887	Cc1cc(C)c(cc1S(=O)(=O)CCOS(=O)(=O)O)N	0.198	0.314	0.43	0.273	0.5	0.597	0.673	0.126	0.335	0.003	0.313
Compound_888	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)CCCCCCCCCCCCCCCCC)CCN	0.095	0.07	0.005	0.171	0.02	0.192	0.112	0.013	0.345	0.061	0.327
Compound_889	CCOc1ccc(c(c1)C)Br	0.676	0.193	0.886	0.695	0.555	0.653	0.82	0.394	0.498	0.994	0.86
Compound_890	CCN(c1ccc(cc1Cl)N)CC	0.59	0.433	0.859	0.532	0.259	0.414	0.767	0.997	0.9	0.976	0.231
Compound_891	CCN(c1ccc(c(c1)C)N=C1C=CC(=O)C(=C1)Cl)CC	0.161	0.591	0.97	0.718	0.713	0.716	0.853	0.893	0.85	0.911	0.676
Compound_892	CC(CC1OC(CC(C)C)OC(O1)CC(C)C)C	0.698	0.074	0.648	0.623	0.041	0.054	0.988	0.847	0.47	0.722	0.109
Compound_893	ClC(C(OCCc1ccccc1)OCCc1ccccc1)(Cl)Cl	0.521	0.623	0.293	0.711	0.278	0.861	0.978	0.915	0.365	0.967	0.971
Compound_894	CC(COc1nccnc1C)C	0.435	0.388	0.474	0.529	0.104	0.132	0.002	0.054	0.549	0.322	0.319
Compound_895	O=C(ON1C(=O)CCC1=O)CCSSc1ccccn1	0.28	0.443	0.246	0.532	0.536	0.635	0.881	0.529	0.337	0.03	0.712
Compound_896	Cc1ccc(c(c1O)C(C)(C)C)C	0.474	0.051	0.383	0.541	0.321	0.478	0.052	0.781	0.934	0.988	0.5
Compound_897	CCN(c1ccc(cc1)/C=N/N(c1ccccc1)c1ccccc1)CC	0.505	0.847	0.74	0.52	0.844	0.94	0.871	0.742	0.511	0.981	0.567
Compound_898	O=N(=O)c1cc(cc(c1C)Cl)S(=O)(=O)O	0.773	0.38	0.898	0.418	0.717	0.637	0.98	0.959	0.423	0.912	0.369
Compound_899	CC(=O)Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.482	0.408	0.633	0.507	0.508	0.685	0.805	0.548	0.456	0.601	0.434
Compound_900	Nc1cccc(c1)C(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.786	0.3	0.932	0.579	0.737	0.702	0.854	0.141	0.475	0.038	0.763
Compound_901	CC(=O)Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O	0.549	0.408	0.926	0.457	0.784	0.614	0.805	0.465	0.448	0.601	0.434
Compound_902	CCCCCCCCCC(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.582	0.594	0.941	0.448	0.783	0.663	0.749	0.767	0.413	0.573	0.711
Compound_903	OC(=O)c1cc(ccc1Cl)S(=O)(=O)Nc1ccccc1	0.117	0.316	0.172	0.409	0.584	0.813	0.04	0.48	0.378	0.798	0.446
Compound_904	CCCCCCCCCCCCOC(=O)c1ccc(cc1C(=O)[O-])S(=O)(=O)[O-]	0.88	0.34	0.878	0.585	0.512	0.443	0.758	0.824	0.478	0.978	0.194
Compound_905	OCCN(c1cccc(c1)NC(=O)CC)CCO	0.347	0.297	0.362	0.437	0.06	0.065	0.001	0.392	0.115	0.01	0.173
Compound_906	CC(=O)Nc1ccc(cc1)c1ccc(c(c1)S(=O)(=O)O)NC(=O)c1cccc(c1)N	0.653	0.42	0.859	0.627	0.757	0.686	0.839	0.19	0.382	0.027	0.133
Compound_907	Cc1cc(cc(c1N)S(=O)(=O)O)S(=O)(=O)O	0.317	0.187	0.95	0.38	0.515	0.627	0.565	0.047	0.338	0.031	0.122
Compound_908	Clc1ncn[nH]1	0.437	0.348	0.923	0.546	0.289	0.277	0.07	0.584	0.977	0.159	0.32
Compound_909	O=C1C=CC(=NNc2ccc(cc2)N=Nc2cccc(c2)N(=O)=O)C=C1	0.944	0.726	0.996	0.758	0.673	0.9	0.691	0.973	0.629	0.982	0.953
Compound_910	CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)S(=O)(=O)O)Cc1ccccc1	0.394	0.468	0.904	0.476	0.746	0.654	0.924	0.782	0.39	0.892	0.244
Compound_911	CC(=O)Nc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)N(=O)=O)NC(=O)C)N(=O)=O	0.608	0.778	0.844	0.565	0.33	0.65	0.959	0.965	0.533	0.986	0.786
Compound_912	Brc1ccc(c(c1)Br)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)O	0.687	0.657	0.949	0.759	0.701	0.653	0.995	0.989	0.576	0.903	0.974
Compound_913	O=C(c1cccc(c1)N(=O)=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.839	0.393	0.991	0.694	0.84	0.68	0.932	0.76	0.419	0.325	0.618
Compound_914	Nc1ccc(c2c1C(=O)c1c(C2=O)c(N)c(c(c1N)Br)Br)N	0.748	0.564	0.985	0.696	0.654	0.652	0.984	0.933	0.535	0.959	0.973
Compound_915	N#CC1=C(C)/C(=N\Nc2ccc(c(c2)Cl)Cl)/C(=O)N(C1=O)Nc1ccccc1	0.621	0.637	0.859	0.698	0.729	0.791	0.999	0.99	0.41	0.661	0.798
Compound_916	N#CC1=C(C)/C(=N\Nc2cccc(c2)Cl)/C(=O)N(C1=O)Nc1ccccc1	0.6	0.602	0.745	0.688	0.892	0.788	0.999	0.985	0.412	0.502	0.805
Compound_917	CCOCCOC(=O)Nc1cc(ccc1N=Nc1ccc(cc1Cl)N(=O)=O)N(CC)CC	0.758	0.656	0.957	0.628	0.65	0.682	0.784	0.778	0.448	0.676	0.527
Compound_918	OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(cc1CCCCC)CCCCC	0.348	0.377	0.239	0.567	0.517	0.945	0.561	0.967	0.403	0.964	0.606
Compound_919	CCOC(=O)Nc1cccc2c1cc(O)cc2	0.81	0.738	0.975	0.633	0.773	0.838	0.961	0.85	0.34	0.164	0.539
Compound_920	CNS(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2	0.153	0.398	0.012	0.187	0.186	0.486	0.002	0.61	0.241	0.285	0.257
Compound_921	CCc1cc(CC)c(c(c1)C)Br	0.8	0.207	0.251	0.605	0.261	0.656	0.978	0.462	0.706	1.0	0.33
Compound_922	Nc1ccc(c(c1)S(=O)(=O)Nc1ccccc1C(=O)O)C	0.139	0.244	0.074	0.212	0.358	0.68	0.454	0.032	0.49	0.018	0.16
Compound_923	N#Cc1cc(cc(c1N=Nc1cc(OC)c(cc1NC(=O)C)N(CC)CC)I)N(=O)=O	0.666	0.696	0.884	0.631	0.61	0.624	0.356	0.769	0.566	0.949	0.769
Compound_924	OCCN(c1ccc(c(c1)C)N=Nc1c(C)cc(cc1Br)N(=O)=O)CCC#N	0.9	0.437	0.164	0.679	0.648	0.652	0.152	0.791	0.48	0.242	0.682
Compound_925	CNc1ccc(c2c1C(=O)c1c(C2=O)c(N)ccc1N)N	0.675	0.644	0.978	0.65	0.356	0.109	0.597	0.922	0.784	0.745	0.995
Compound_926	CCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC	0.442	0.641	0.975	0.54	0.416	0.102	0.297	0.509	0.584	0.052	0.643
Compound_927	O=C1C=C/C(=N/Nc2ccccc2C)/C(=O)C1=NNc1ccccc1C	0.68	0.701	0.105	0.436	0.756	0.909	0.852	0.022	0.522	0.862	0.787
Compound_928	Clc1ccc(c(c1)NNC1=C2C(=O)C=C(C=C2C=CC1=N)S(=O)(=O)O)Cl	0.628	0.668	0.9	0.457	0.634	0.67	0.889	0.968	0.463	0.361	0.488
Compound_929	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O)CC	0.577	0.529	0.604	0.436	0.691	0.646	0.344	0.88	0.426	0.034	0.416
Compound_930	Cc1nn(c(c1)N)c1cc(ccc1Cl)S(=O)(=O)O	0.383	0.378	0.779	0.4	0.646	0.654	0.403	0.143	0.381	0.054	0.327
Compound_931	Nc1ccccc1S(=O)(=O)Oc1ccccc1	0.776	0.378	0.896	0.651	0.701	0.513	0.537	0.763	0.496	0.113	0.568
Compound_932	Clc1ccccc1OS(=O)(=O)c1ccccc1N	0.777	0.441	0.929	0.619	0.768	0.541	0.361	0.839	0.472	0.803	0.591
Compound_933	Nc1ccc(cc1)C(=O)Nc1ccc2c(c1)c(cc(c2)O)S(=O)(=O)O	0.68	0.305	0.926	0.713	0.784	0.713	0.673	0.529	0.511	0.037	0.824
Compound_934	Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1N)S(=O)(=O)O	0.375	0.254	0.717	0.329	0.757	0.569	0.848	0.022	0.383	0.119	0.178
Compound_935	N#CCCOCCN(c1cc(ccc1OC)NC(=O)CC)CCOCCC#N	0.457	0.431	0.353	0.516	0.296	0.253	0.004	0.331	0.382	0.071	0.444
Compound_936	CCOP(=O)(OCC)C=C	0.854	0.132	0.818	0.625	0.49	0.253	0.983	0.99	0.44	0.999	0.715
Compound_937	O=N(=O)c1cc2OC3(Oc2cc1N(=O)=O)CCCCC3	0.896	0.568	0.863	0.543	0.776	0.559	0.894	0.991	0.332	0.949	0.896
Compound_938	C=CCNc1nc2ccccc2nc1NCC=C	0.143	0.61	0.561	0.62	0.357	0.511	0.001	0.649	0.197	0.071	0.745
Compound_939	CCCCCCCCCCCCCOCCC#N	0.974	0.173	0.104	0.617	0.293	0.23	0.997	0.971	0.739	0.981	0.85
Compound_940	Nc1ccc(c(c1)Cl)N=Nc1ccccc1	0.992	0.811	0.993	0.703	0.569	0.774	0.999	0.996	0.974	0.994	0.745
Compound_941	O=C1C(=C(C1=O)N1CCOCC1)Cl	0.118	0.445	0.129	0.428	0.584	0.151	0.727	0.381	0.277	0.328	0.5
Compound_942	ClC1=C(C(C1=O)(Cl)Cl)N1CCOCC1	0.251	0.458	0.18	0.19	0.693	0.561	0.702	0.926	0.306	0.685	0.592
Compound_943	Cc1cc2c3ccccc3C(=O)c3c2c(n1)c(cc3)S(=O)(=O)O	0.68	0.427	0.987	0.576	0.859	0.645	0.936	0.942	0.428	0.198	0.386
Compound_944	Cc1cc(Br)c(c(c1)Br)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.665	0.709	0.99	0.736	0.64	0.676	0.999	0.98	0.679	0.925	0.973
Compound_945	Cc1ccc(c(c1)C)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1C)C	0.579	0.825	0.97	0.694	0.944	0.589	0.998	0.926	0.668	0.887	0.995
Compound_946	O=N(=O)c1ccc(nc1)Nc1ccccc1	0.592	0.617	0.962	0.6	0.221	0.296	0.01	0.844	0.555	0.834	0.846
Compound_947	CC/C(=C\CCC)/CNc1ccccc1	0.454	0.335	0.836	0.592	0.069	0.106	0.002	0.452	0.87	0.895	0.448
Compound_948	CCN(c1ccc2c(c1)c1cc(C)cc(c1C2)C)CC	0.554	0.763	0.961	0.629	0.472	0.881	0.534	0.981	0.987	0.997	0.682
Compound_949	CCc1ccc2c(c1)c(O)c1c(c2O)CCCC1	0.825	0.641	0.347	0.647	0.905	0.832	0.569	0.918	0.8	0.99	0.791
Compound_950	CCCCc1ncc([nH]1)C=O	0.367	0.349	0.214	0.5	0.253	0.707	0.001	0.059	0.588	0.081	0.264
Compound_951	CCOC(=O)CC(CC(=O)OCC)C	0.614	0.017	0.399	0.567	0.093	0.021	0.97	0.728	0.28	0.98	0.886
Compound_952	CC(CCOCC(=O)O)C	0.494	0.113	0.203	0.284	0.033	0.041	0.973	0.14	0.069	0.338	0.191
Compound_953	C/C=C/C(=O)c1cc2c(cc1C)C(CC2(C)C)(C)C	0.691	0.348	0.702	0.585	0.136	0.688	0.051	0.921	0.935	0.999	0.813
Compound_954	CCCCCCC1(C)Oc2c(O1)cccc2	0.911	0.424	0.409	0.542	0.379	0.287	0.995	0.931	0.589	0.999	0.913
Compound_955	CCCCCCCCCC(OC)(OC)C	0.962	0.06	0.199	0.522	0.081	0.059	0.999	0.981	0.843	0.996	0.906
Compound_956	CCC(OOC(=O)CCCCCC(C)(C)C)(C)C	0.947	0.036	0.031	0.53	0.127	0.046	0.934	0.939	0.352	0.99	0.766
Compound_957	CC(CCCCCCCOS(=O)(=O)[O-])C	0.985	0.04	0.262	0.354	0.06	0.059	0.994	0.666	0.065	0.962	0.345
Compound_958	Brc1cc(OCCOc2c(Br)c(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br	0.682	0.479	0.912	0.668	0.646	0.652	0.994	0.969	0.33	0.992	0.973
Compound_959	Clc1c(OCCOc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.692	0.483	0.753	0.648	0.678	0.652	0.998	0.845	0.372	0.994	0.989
Compound_960	CNC(=O)Cc1ccccc1	0.015	0.169	0.308	0.343	-0.0	0.023	0.149	0.342	0.448	0.062	0.043
Compound_961	CCOP(=O)(OCC)C	0.873	0.033	0.639	0.543	0.12	0.04	0.971	0.182	0.461	0.986	0.691
Compound_962	N#CSc1cc(ccc1N)N(=O)=O	0.874	0.177	0.983	0.615	0.341	0.519	0.936	0.998	0.692	0.993	0.873
Compound_963	O=C(c1ccc(cc1)c1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)c1oc2c(n1)ccc1c2C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.605	0.642	1.001	0.906	0.822	0.655	0.997	0.916	0.473	0.874	0.896
Compound_964	OCCN(c1ccc(c(c1)NC(=O)c1ccccc1)N=Nc1ccc(cc1Cl)N(=O)=O)CCO	0.832	0.489	0.583	0.706	0.735	0.759	0.732	0.43	0.492	0.636	0.372
Compound_965	CCCCCCCCCCCCc1ccc(cc1)N/N=C\1/C(=O)C=Cc2c1cccc2	0.822	0.678	0.876	0.619	0.672	0.948	0.991	0.958	0.832	0.997	0.784
Compound_966	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN(CCC#N)CCNCCC#N	0.135	0.09	0.0	0.124	0.083	0.202	0.142	0.297	0.388	0.523	0.669
Compound_967	O=C1CCCCCN1C(=O)Nc1cccc(c1C)n1c(=O)n(c2cccc(c2C)NC(=O)N2CCCCCC2=O)c(=O)n(c1=O)c1cccc(c1C)NC(=O)N1CCCCCC1=O	0.454	0.538	0.198	0.487	0.865	0.769	0.697	0.209	0.404	0.562	0.228
Compound_968	NCCNCCNCCNCCNCCC#N	0.025	0.088	0.012	0.323	0.145	0.025	0.0	0.171	0.21	0.094	0.422
Compound_969	N#CCCNCCN1CCNCC1	0.03	0.169	0.007	0.194	0.085	0.02	0.0	0.662	0.443	0.006	0.406
Compound_970	N#CCCNCCN1CCN(CC1)CCC#N	0.03	0.179	0.005	0.177	0.085	0.02	0.0	0.805	0.45	0.008	0.302
Compound_971	NCCNCCNCCNCCC#N	0.025	0.088	0.012	0.323	0.145	0.025	0.0	0.171	0.21	0.094	0.422
Compound_972	Oc1ccc(c(c1)Cc1cc2ccccc2cc1S(=O)(=O)O)S(=O)(=O)c1ccc(cc1)O	0.452	0.521	0.857	0.43	0.838	0.669	0.315	0.871	0.451	0.98	0.221
Compound_973	S=C(N1CCOCC1)SNC(C)(C)C	0.07	0.233	0.396	0.526	0.011	0.307	0.004	0.183	0.28	0.868	0.344
Compound_974	CC(O/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)C	0.681	0.297	0.402	0.601	0.395	0.7	0.998	0.998	0.601	0.997	0.918
Compound_975	CCCCCCCCCCCCCCCCCCN1CCN(C1=O)CCO	0.188	0.357	0.135	0.563	0.107	0.68	0.187	0.07	0.501	0.054	0.179
Compound_976	Oc1ccc(cc1)n1ncnc1	0.309	0.519	0.347	0.484	0.336	0.566	0.101	0.038	0.779	0.165	0.741
Compound_977	CCN(c1ccc(cc1)C(c1c2cc(ccc2ccc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(cc1)N(CC)CC)CC	0.393	0.512	0.926	0.479	0.908	0.723	0.931	0.87	0.434	0.862	0.283
Compound_978	NC(=O)CBr	0.249	0.025	0.034	0.366	0.403	0.087	0.26	0.704	0.546	0.596	0.568
Compound_979	COc1ccc2c(c1)C(=O)CCC2	0.778	0.588	0.641	0.57	0.382	0.786	0.963	0.392	0.597	0.849	0.777
Compound_980	CCCCCCCCC(=O)CCCCC	0.979	0.019	0.315	0.548	0.048	0.024	0.991	0.667	0.693	1.0	0.929
Compound_981	CN(CC(N(C)C)(C)C)C	0.202	0.154	0.005	0.14	0.013	0.038	0.001	0.223	0.43	0.02	0.302
Compound_982	OCCN(C(=O)c1ccc(cc1)C(C)(C)C)CCO	0.06	0.317	0.204	0.491	0.01	0.65	0.03	0.042	0.449	0.002	0.056
Compound_983	Clc1c(C)cc(c(c1N)S(=O)(=O)O)Cl	0.35	0.325	0.832	0.303	0.717	0.652	0.965	0.08	0.407	0.26	0.186
Compound_984	Nc1ccc(c(c1S(=O)(=O)O)C)Cl	0.474	0.325	0.756	0.284	0.717	0.634	0.978	0.035	0.38	0.26	0.186
Compound_985	O=N(=O)c1ccc(c(c1S(=O)(=O)O)C)Cl	0.795	0.38	0.678	0.421	0.716	0.634	0.992	0.929	0.41	0.892	0.368
Compound_986	O=N(=O)c1c(Cl)c(C)c(cc1S(=O)(=O)O)Cl	0.846	0.38	0.828	0.421	0.734	0.634	0.963	0.949	0.444	0.892	0.368
Compound_987	Cc1cc(Cl)c(c(c1Cl)N(=O)=O)S(=O)(=O)O	0.607	0.38	0.869	0.435	0.718	0.652	0.979	0.876	0.439	0.892	0.368
Compound_988	COCc1cc(ccc1C(C)C)N(=O)=O	0.711	0.362	0.716	0.629	0.339	0.381	0.992	0.63	0.725	0.779	0.837
Compound_989	N#CCCOCCCCCC(C)C	0.943	0.126	0.484	0.57	0.165	0.08	0.934	0.859	0.328	0.719	0.903
Compound_990	Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl	0.851	0.711	0.93	0.805	0.869	0.812	0.612	0.987	0.598	0.504	1.001
Compound_991	COCCOc1ccc(cc1N)NC(=O)C	0.074	0.482	0.958	0.689	0.198	0.232	0.156	0.015	0.726	0.041	0.103
Compound_992	Clc1c(Cl)c(Cl)c(c(c1Cl)C(=O)O)C(=O)n1cnc2c1cccc2	0.436	0.495	0.656	0.513	0.676	0.704	0.665	0.831	0.466	0.438	0.695
Compound_993	CC(C12CCC(S2)(CC1)C)C	0.945	0.349	0.034	0.502	0.5	0.082	0.961	0.411	0.665	0.997	0.372
Compound_994	OCCNc1ccc(c2c1cccc2)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.965	0.535	0.977	0.579	0.7	0.652	0.524	0.383	0.558	0.526	0.75
Compound_995	CC(=O)Nc1cc(ccc1N=Nc1ccc(cc1N(=O)=O)N(=O)=O)N(CCOC(=O)C)CCOC(=O)C	0.791	0.624	0.758	0.515	0.798	0.412	0.043	0.429	0.621	0.899	0.358
Compound_996	N#CCCOCCN(c1ccccc1)CCOCCC#N	0.655	0.446	0.411	0.503	0.665	0.192	0.825	0.949	0.382	0.662	0.942
Compound_997	N#CCCNc1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O	0.892	0.497	0.966	0.68	0.694	0.718	0.968	0.944	0.538	0.264	0.866
Compound_998	CCCc1ccc(c(c1)O)OCC	0.719	0.216	0.447	0.623	0.688	0.119	0.701	0.885	0.134	0.816	0.415
Compound_999	O=C(C1=Cc2ccccc2/C(=N/Nc2ccccc2N(=O)=O)/C1=O)Nc1ccccc1C	0.656	0.667	0.978	0.568	0.843	0.656	0.966	0.987	0.422	0.993	0.908
Compound_1000	O=C1c2ccccc2C(=O)c2c1c(N)c(cc2Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.613	0.41	0.987	0.549	0.755	0.669	0.751	0.934	0.363	0.048	0.208