Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCC(=O)Nc1cc(ccc1N=Nc1ccc(cc1)N(=O)=O)N(CCOC(=O)C)CCOC(=O)C	0.818	0.652	0.807	0.496	0.468	0.701	0.03	0.452	0.363	0.887	0.336
Compound_2	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(C)C	0.456	0.712	0.975	0.571	0.411	0.119	0.544	0.935	0.176	0.856	0.995
Compound_3	CCOc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OCC	0.665	0.705	0.9	0.652	0.506	0.458	0.756	0.366	0.384	0.616	0.699
Compound_4	NNCCc1ccccc1	0.1	0.483	0.911	0.558	0.049	0.898	0.01	0.943	0.657	0.011	0.185
Compound_5	CCCCCCCCOCCCN	0.334	0.127	0.029	0.421	0.026	0.051	0.011	0.025	0.511	0.95	0.263
Compound_6	N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1	0.862	0.739	0.855	0.638	0.644	0.705	0.993	0.759	0.729	0.972	0.997
Compound_7	CCCCc1ccc(cc1)O	0.79	0.106	0.355	0.566	0.467	0.691	0.842	0.796	0.87	0.634	0.262
Compound_8	Nc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)NCCC[N+](C)(C)C	0.406	0.648	0.624	0.611	0.338	0.211	0.794	0.377	0.496	0.005	0.349
Compound_9	CCN(CCOC(=O)CCCCC(=O)OCCN(CC)CC)CC	0.028	0.122	0.058	0.156	0.049	0.036	0.335	0.108	0.233	0.636	0.55
Compound_10	N#CCCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)N(=O)=O)CC	0.69	0.579	0.933	0.648	0.282	0.722	0.929	0.965	0.613	0.569	0.753
Compound_11	N#CCCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C)CC	0.568	0.663	0.871	0.551	0.514	0.671	0.921	0.986	0.437	0.566	0.384
Compound_12	C=CC(=O)NCOCC(C)C	0.138	0.144	0.166	0.514	0.192	0.098	0.026	0.981	0.553	0.553	0.462
Compound_13	[O-]S(=O)(=O)c1cc(Nc2ccc(c(c2)Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c2c(c1N)C(=O)c1c(C2=O)cccc1	0.584	0.411	0.983	0.566	0.727	0.668	0.526	0.991	0.466	0.104	0.6
Compound_14	CCOC(=O)CC(C(=O)OCC)NCCCC(CNC(C(=O)OCC)CC(=O)OCC)C	0.049	0.108	0.049	0.383	0.128	0.025	0.07	0.013	0.374	0.158	0.174
Compound_15	COc1cc(ccc1N=Nc1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1C(=O)O)N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)O)N=Nc1ccc(c(c1)C(=O)O)O)N)S(=O)(=O)O)N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)O)N=Nc1ccc(c(c1)C(=O)O)O)N	0.531	0.438	0.995	0.481	0.732	0.668	0.987	0.805	0.438	0.129	0.295
Compound_16	O=C1C=CC(=NNc2ccccc2)C=C1	0.828	0.629	0.939	0.694	0.448	0.763	0.838	0.958	0.74	0.955	0.786
Compound_17	CNc1nc2c(s1)cccc2	0.75	0.767	0.963	0.593	0.207	0.859	0.036	0.301	0.928	0.931	0.267
Compound_18	Cc1ccc(cc1)[C@]1(C)CCCC1(C)C	0.871	0.234	0.442	0.531	0.235	0.376	0.229	0.418	0.863	0.952	0.299
Compound_19	[O-]C(=O)CCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.968	1.0	0.03	0.838	0.684	0.893	0.041	0.05	0.386	0.236	0.155
Compound_20	OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2Cl	0.597	0.689	0.189	0.662	0.43	0.764	0.009	0.143	0.448	0.086	0.733
Compound_21	N#[N+]c1cccc(c1)Cl	0.973	0.365	0.871	0.675	0.5	0.307	1.0	0.286	0.744	0.988	0.589
Compound_22	COCN1C(=O)N(C2C1N(COC)C(=O)N2COC)COC	0.157	0.417	0.168	0.483	0.1	0.183	0.003	0.355	0.453	0.618	0.711
Compound_23	O=N(=O)c1cc(ccc1N)Cc1ccc(c(c1)N(=O)=O)N	0.923	0.626	0.938	0.575	0.794	0.13	0.965	0.989	0.802	0.996	0.941
Compound_24	Cc1ccc2c(c1)nc(c(n2)C)C	0.226	0.644	0.807	0.494	0.351	0.203	0.797	0.799	0.674	0.935	0.96
Compound_25	COCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.485	0.777	0.999	0.732	0.916	0.875	0.999	0.882	0.622	0.505	0.883
Compound_26	COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F	0.182	0.388	0.05	0.319	0.342	0.41	0.019	0.285	0.342	0.017	0.388
Compound_27	O=C(c1cc2cc3ccccc3cc2cc1O)Nc1ccccc1C	0.82	0.886	0.973	0.754	0.97	0.992	0.894	0.972	0.581	0.949	0.86
Compound_28	OC(COC(=O)C(=C)C)COC(=O)C(=C)C	0.934	0.148	0.023	0.648	0.511	0.151	0.302	0.572	0.783	0.974	0.84
Compound_29	Cc1cnc(c(c1C)C)C	0.2	0.261	0.602	0.406	0.01	0.148	0.002	0.536	0.687	0.684	0.258
Compound_30	CC(=Cc1ccccc1)C(=O)C	0.916	0.437	0.783	0.597	0.035	0.073	0.795	0.949	0.93	0.998	0.879
Compound_31	S=C=Nc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.928	0.76	0.942	0.676	0.905	0.988	0.996	0.993	0.143	0.999	0.918
Compound_32	Clc1ccc2c(c1)oc(=O)[nH]2	0.533	0.298	0.804	0.479	0.5	0.242	0.513	0.11	0.876	0.912	0.195
Compound_33	COc1cc(ccc1[N+]#N)c1ccc(c(c1)OC)[N+]#N	0.81	0.704	0.917	0.779	0.535	0.41	0.994	0.949	0.882	0.952	0.933
Compound_34	CNC(=O)CC(=O)C	0.059	0.045	0.115	0.286	0.008	0.012	0.005	0.135	0.482	0.243	0.231
Compound_35	C=CCSSSCC=C	0.758	0.08	0.727	0.639	0.442	0.056	0.998	0.997	0.36	1.0	0.874
Compound_36	CNC(=S)NCC(=C)C	0.138	0.164	0.214	0.397	0.023	0.021	0.001	0.88	0.901	0.773	0.686
Compound_37	COc1ccc(c(c1OC)OC)C=O	0.428	0.186	0.513	0.601	0.389	0.394	0.321	0.006	0.843	0.37	0.507
Compound_38	O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1O)O)O)O	0.396	0.474	0.897	0.66	0.837	0.454	0.945	0.079	0.456	0.789	0.825
Compound_39	CCOc1cc(N=Nc2c(Cl)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C	0.732	0.746	0.715	0.547	0.723	0.562	0.462	0.503	0.528	0.946	0.528
Compound_40	O=Cc1ccc(c(c1O)O)O	0.901	0.19	0.284	0.628	0.639	0.514	0.19	0.73	0.736	0.872	0.273
Compound_41	CCCCOC(=O)CC(=C)C(=O)OCCCC	0.945	0.155	0.232	0.719	0.391	0.074	0.989	0.944	0.719	1.0	0.971
Compound_42	O=c1c2cccc3c2c(c2c1cccc2)cc1n3c(=O)c2c(n1)cccc2	0.648	0.784	0.956	0.52	0.484	0.696	0.952	0.592	0.758	0.396	0.224
Compound_43	OC(=O)C1=CC(=NNc2ccc(cc2)N(=O)=O)C=CC1=O	0.735	0.575	0.692	0.482	0.525	0.83	0.836	0.907	0.404	0.943	0.922
Compound_44	N#CCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CC	0.772	0.699	0.115	0.519	0.691	0.652	0.261	0.882	0.582	0.909	0.668
Compound_45	Clc1ccc(cc1)NC(=O)c1c(O)ccc2c1[nH]c1c2cccc1	0.742	0.667	1.0	0.854	0.916	0.704	0.958	0.937	0.646	0.956	0.971
Compound_46	O=C1C=C/C(=N\Nc2ccc(c3c2cccc3)S(=O)(=O)O)/c2c1cccc2	0.549	0.414	0.972	0.527	0.716	0.664	0.972	0.911	0.47	0.254	0.26
Compound_47	CCOCCOCCOCCOCCOCCOCC	0.774	0.046	0.659	0.526	0.11	0.107	0.927	0.051	0.421	0.997	0.824
Compound_48	CCCCCCCCCCCCCCCCCCCCC(=O)O	0.754	0.007	0.188	0.131	0.118	0.034	0.995	0.13	0.077	0.901	0.169
Compound_49	COc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.707	0.845	0.997	0.76	0.88	0.882	0.999	0.644	0.714	0.478	0.983
Compound_50	N#CCCc1ccc(c(c1)C)Oc1c(Cl)c(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.672	0.669	0.834	0.635	0.849	0.627	0.991	0.974	0.471	0.444	0.97
Compound_51	CCCCNC(=S)N(CCCC)CCCC	0.027	0.158	0.147	0.346	0.019	0.116	0.0	0.322	0.768	0.996	0.303
Compound_52	COc1cc(N=Nc2ccc(cc2)N(=O)=O)c(cc1N)C	0.889	0.811	1.0	0.693	0.329	0.684	0.958	0.963	0.7	0.938	0.946
Compound_53	N#[N+]c1ccc(cc1N(=O)=O)C	0.953	0.187	0.843	0.643	0.522	0.028	0.998	0.982	0.847	0.987	0.949
Compound_54	O=C1c2ccccc2C(=O)c2c1ccc1c2cccc1	0.956	0.768	0.923	0.667	0.731	0.936	0.988	0.982	0.646	0.83	0.999
Compound_55	COc1ccc2c(c1)cc(c(c2)O)C(=O)Nc1cc(OC)c(cc1OC)Cl	0.708	0.782	0.973	0.822	0.8	0.691	0.941	0.875	0.442	0.981	0.959
Compound_56	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.952	1.0	0.201	0.983	0.603	0.888	0.017	0.755	0.094	0.48	0.021
Compound_57	OC(=O)C1=Cc2ccccc2/C(=N/Nc2ccc(c(c2)S(=O)(=O)O)Cl)/C1=O	0.664	0.589	0.981	0.424	0.705	0.656	0.838	0.368	0.413	0.805	0.31
Compound_58	CN(c1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(Cc1cccc(c1)S(=O)(=O)O)Cc1cccc(c1)S(=O)(=O)O)C	0.623	0.41	0.562	0.357	0.908	0.789	0.934	0.298	0.421	0.704	0.335
Compound_59	CCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	0.206	0.302	0.086	0.364	0.273	0.19	0.97	0.742	0.474	0.97	0.385
Compound_60	Cc1cc(C)c(cc1NC(=O)c1ccccc1)N	0.731	0.722	0.918	0.578	0.186	0.754	0.74	0.131	0.957	0.366	0.687
Compound_61	N#[N+]c1ccccc1N(=O)=O	0.99	0.223	0.912	0.583	0.479	0.063	0.997	0.994	0.706	0.983	0.96
Compound_62	CCOC(=O)N(c1ccccc1)C	0.873	0.512	0.758	0.584	0.124	0.349	0.893	0.081	0.149	0.118	0.481
Compound_63	CCCCCc1ccc(cc1)C(=O)O	0.559	0.063	0.083	0.261	0.176	0.254	0.7	0.561	0.181	0.306	0.18
Compound_64	N#C[C@](N=N[C@](C#N)(CCC(=O)[O-])C)(CCC(=O)[O-])C	0.372	0.103	0.006	0.321	0.211	0.059	0.158	0.881	0.334	0.009	0.817
Compound_65	CC(CCCCCCC(=O)O)C	0.754	0.026	0.624	0.153	0.083	0.005	0.888	0.122	0.038	0.613	0.12
Compound_66	CCCCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCCC	0.425	0.553	0.96	0.537	0.416	0.102	0.297	0.5	0.794	0.089	0.606
Compound_67	CC(=O)C(Cl)(Cl)C	0.964	0.128	0.46	0.653	0.179	0.612	0.997	0.983	0.511	0.994	0.971
Compound_68	CCCCNS(=O)(=O)c1ccc(c(c1)[N+]#N)OC	0.258	0.452	0.074	0.246	0.174	0.518	0.002	0.012	0.366	0.016	0.202
Compound_69	CC(=O)OCCN(c1ccc(c(c1)Cl)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CCOC(=O)C	0.822	0.518	0.942	0.703	0.618	0.623	0.845	0.781	0.447	0.931	0.549
Compound_70	COc1cc2c(cc1NC(=O)c1cc3ccccc3cc1O)oc1c2cccc1	0.452	0.827	0.97	0.815	0.883	0.71	0.995	0.959	0.496	0.885	0.905
Compound_71	OCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCO	0.955	0.366	0.804	0.583	0.516	0.959	0.231	0.696	0.341	0.467	0.658
Compound_72	CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C	0.429	0.7	0.961	0.596	0.47	0.631	0.926	0.902	0.17	0.678	0.98
Compound_73	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)N	0.314	0.381	0.017	0.212	0.4	0.528	0.461	0.026	0.292	0.137	0.354
Compound_74	CCCCCCCCCC(SSC(CCCCCCCCC)(C)C)(C)C	0.955	0.097	0.049	0.578	0.256	0.344	0.999	0.979	0.962	1.0	0.719
Compound_75	CCCCCc1cccc(=O)o1	0.77	0.274	0.163	0.509	0.375	0.311	0.988	0.95	0.672	0.984	0.559
Compound_76	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CCC(=O)OC	0.907	0.613	0.909	0.72	0.692	0.566	0.89	0.987	0.476	0.475	0.823
Compound_77	OCCN(CP(=O)(OCC)OCC)CCO	0.26	0.086	0.334	0.161	0.163	0.059	0.003	0.214	0.71	0.028	0.375
Compound_78	Nc1ccc(c2c1cccc2)N=Nc1cccc2c1cccc2	1.002	0.883	0.996	0.769	0.852	0.946	0.999	0.996	0.823	0.996	0.921
Compound_79	C1CCC1	0.879	0.116	0.313	0.516	0.232	0.567	0.973	0.863	0.61	0.999	0.728
Compound_80	COc1cc(CNC(=O)CCCCCC(C)C)ccc1O	0.049	0.488	0.335	0.527	0.024	0.248	0.005	0.178	0.2	0.001	0.018
Compound_81	OC(=O)CNC(=O)OCC1c2ccccc2c2c1cccc2	0.134	0.552	0.523	0.342	0.377	0.859	0.915	0.528	0.181	0.227	0.506
Compound_82	O=C1C=CC(=NNc2cc(ccc2O)S(=O)(=O)O)C(=C1)O	0.559	0.355	0.849	0.434	0.584	0.647	0.355	0.804	0.468	0.106	0.182
Compound_83	CCCCCOC(=S)SCC=C	0.858	0.085	0.258	0.658	0.408	0.253	0.995	0.988	0.417	1.0	0.954
Compound_84	O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)c1ccccc1	0.823	0.72	0.98	0.701	0.877	0.53	0.96	0.943	0.793	0.909	0.984
Compound_85	CCCCCCCCc1c(CCCCCCCC)cccc1O	0.855	0.287	0.74	0.57	0.436	0.175	0.823	0.952	0.925	0.987	0.707
Compound_86	Nc1ccc2c(c1N=Nc1ccc(cc1)N(=O)=O)cccc2	1.004	0.748	1.001	0.729	0.826	0.855	0.999	0.999	0.627	0.996	0.948
Compound_87	C[C@@H](CSS(=O)(=O)C)O	0.398	0.152	0.048	0.47	0.061	0.09	0.965	0.051	0.29	0.31	0.394
Compound_88	CC(N1C(=O)c2c(C1=O)cccc2)C	0.422	0.488	0.679	0.484	0.017	0.239	0.108	0.027	0.511	0.442	0.267
Compound_89	Cc1[nH]c2c(c1C=CC1=[N+](C)c3c(C1(C)C)cccc3)cccc2	0.625	0.774	0.926	0.56	0.775	0.722	0.986	0.781	0.927	0.951	0.932
Compound_90	OS(=O)(=O)c1ccc2c(c1)C1=Nc3[n-]c(c4c3cccc4)N=C3N=C(N=c4[n-]c(=NC2=N1)c1ccccc41)c1c3cccc1	0.552	0.43	0.987	0.66	0.751	0.655	0.331	0.839	0.432	0.321	0.295
Compound_91	CC1=CC=CCC1	0.902	0.356	0.939	0.568	0.099	0.029	0.933	0.946	0.967	0.995	0.473
Compound_92	N#[N+]c1c([O-])[nH]c(=O)[nH]c1=O	0.234	0.397	0.156	0.357	0.287	0.057	0.105	0.08	0.56	0.008	0.722
Compound_93	COc1cnccn1	0.532	0.155	0.709	0.486	0.068	0.048	0.002	0.063	0.885	0.648	0.348
Compound_94	Oc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)Nc1cccc(c1)S(=O)(=O)N	0.584	0.297	0.018	0.334	0.687	0.689	0.739	0.072	0.331	0.03	0.215
Compound_95	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccccc1	0.626	0.704	0.972	0.635	0.818	0.144	0.942	0.982	0.689	0.788	0.997
Compound_96	CCOP(=O)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC	0.34	0.709	0.983	0.609	0.884	0.279	0.947	0.465	0.364	0.992	0.25
Compound_97	CC(=O)c1cc(Nc2nc(nc(n2)c2ccccc2)Nc2cc(C(=O)C)c(c3c2C(=O)c2ccccc2C3=O)N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.772	0.584	0.997	0.825	0.752	0.656	0.866	0.857	0.693	0.007	0.881
Compound_98	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.113	0.999	0.649	0.328	0.998	0.912
Compound_99	COc1cc(ccc1[N+]#N)Nc1ccccc1	0.825	0.74	0.904	0.609	0.339	0.302	0.979	0.792	0.89	0.995	0.955
Compound_100	CC(COC(=O)c1cc(N)c(c(c1)N)Cl)C	0.354	0.403	0.933	0.572	0.238	0.336	0.914	0.054	0.449	0.161	0.28
Compound_101	[O-]C(=O)C1=NN(C(=O)/C/1=N/Nc1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-]	0.404	0.463	0.692	0.457	0.559	0.572	0.049	0.68	0.405	0.059	0.302
Compound_102	C1CCc2c(C1)nccn2	0.155	0.498	0.437	0.441	0.204	0.302	0.016	0.477	0.874	0.449	0.876
Compound_103	NC(=O)c1cc(NC2CCCCC2)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.627	0.654	0.243	0.391	0.146	0.228	0.932	0.174	0.655	0.15	0.436
Compound_104	BrC1=C(C)/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C(C)C)c(c(c2C)Br)O)/C=C(C1=O)C(C)C	0.818	0.614	0.351	0.675	0.704	0.67	0.413	0.995	0.432	0.999	0.293
Compound_105	O=C1NC(=O)C(C(=O)N1)N=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-]	0.58	0.517	1.0	0.579	0.617	0.716	0.142	0.964	0.387	0.007	0.336
Compound_106	O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.792	0.771	0.98	0.701	0.821	0.796	0.994	0.943	0.767	0.862	0.956
Compound_107	NCCCCCCCCCCC(C)C	0.321	0.034	0.304	0.375	0.025	0.042	0.003	0.014	0.187	0.062	0.057
Compound_108	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)ccc(c2)Cl)CC	0.483	0.768	0.994	0.657	0.727	0.634	0.7	0.919	0.859	0.805	0.675
Compound_109	CCC(=O)c1ccc2c(c1)N(CC(N(C)C)C)c1c(S2)cccc1	0.086	0.596	0.167	0.16	0.844	0.245	0.035	0.139	0.125	0.007	0.21
Compound_110	Cc1ncc2c(n1)CSC2	0.233	0.487	0.425	0.362	0.16	0.21	0.003	0.109	0.541	0.091	0.175
Compound_111	Cc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.847	0.886	0.999	0.834	0.943	1.0	0.976	0.974	0.673	0.949	0.86
Compound_112	CCCCC(CO[P+](=O)OCC(CCCC)CC)CC	0.936	0.052	0.166	0.566	0.091	0.079	1.0	0.124	0.624	0.999	0.772
Compound_113	COc1ccc2c3c1cccc3C(=O)c1c2cccc1	0.841	0.772	0.992	0.821	0.888	0.989	0.966	0.968	0.751	0.925	0.931
Compound_114	COc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1O	0.745	0.911	0.981	0.805	0.926	0.995	0.93	0.976	0.56	0.805	0.873
Compound_115	ClC=[N+](C)C	0.595	0.203	0.205	0.587	0.279	0.121	0.408	0.941	0.726	0.938	0.906
Compound_116	ClC1(Cl)CS(=O)(=O)CC1(Cl)Cl	0.823	0.812	0.503	0.668	0.55	0.898	0.984	0.967	0.95	0.992	0.487
Compound_117	O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2c(c1=O)c1ccccc1cc2	0.707	0.721	0.972	0.555	0.8	0.724	0.996	0.858	0.701	0.098	0.971
Compound_118	ClC(=O)c1c(I)c(C(=O)Cl)c(c(c1I)N)I	0.558	0.311	0.621	0.584	0.484	0.441	0.994	0.901	0.403	0.958	0.712
Compound_119	N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCOC(=O)c1ccccc1	0.853	0.581	0.653	0.691	0.922	0.745	0.401	0.933	0.534	0.98	0.832
Compound_120	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCO	0.829	0.467	0.678	0.695	0.628	0.783	0.859	0.639	0.49	0.62	0.692
Compound_121	Cc1ccc(cc1)[N+](=NCC1N(C)c2c(C1(C)C)cccc2)C	0.291	0.752	0.048	0.511	0.651	0.873	0.659	0.872	0.713	0.07	0.511
Compound_122	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C)C	0.867	0.98	0.765	0.969	0.394	0.898	0.354	0.234	0.24	0.331	0.413
Compound_123	Oc1cc(=O)[nH]c(n1)C	0.055	0.404	0.405	0.377	0.347	0.034	0.049	0.149	0.595	0.006	0.181
Compound_124	CCOC(=O)NN	0.374	0.076	0.932	0.355	0.12	0.152	0.091	0.142	0.28	0.037	0.154
Compound_125	O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1	0.575	0.601	0.886	0.625	0.935	0.961	0.996	0.01	0.72	0.464	0.969
Compound_126	Clc1cc(Cl)c2c(c1)c(=O)c1c([nH]2)c2C(=O)c3ccccc3C(=O)c2c(c1)N	0.761	0.605	0.951	0.57	0.662	0.6	0.999	0.894	0.835	0.263	0.991
Compound_127	CCOc1ccc2c(c1)sc(n2)NC(=O)CC(=O)C	0.602	0.725	0.975	0.727	0.351	0.857	0.054	0.259	0.49	0.048	0.677
Compound_128	OCCNc1ccc(cc1Cl)N=Nc1ccc(cc1)N(=O)=O	0.944	0.531	0.99	0.583	0.608	0.674	0.03	0.533	0.376	0.195	0.734
Compound_129	CCCCN(c1ccc(cc1)/C=C(/C(=O)OCC)\C#N)CCCl	0.856	0.625	0.342	0.678	0.979	0.339	0.807	0.991	0.602	0.996	0.971
Compound_130	O=C1c2ccc3c(c2C(=O)c2c1c1[nH]c4ccccc4c(=O)c1cc2)[nH]c1c(c3=O)cccc1	0.672	0.69	0.972	0.55	0.671	0.653	0.994	0.793	0.933	0.125	0.999
Compound_131	O=C1c2c(ccc(c2C(=O)c2c1cccc2)NC(=O)c1ccc2c(c1N)C(=O)c1c(C2=O)cccc1)NC(=O)c1ccc2c(c1N)C(=O)c1c(C2=O)cccc1	0.794	0.726	0.982	0.745	0.676	0.575	0.971	0.582	0.943	0.502	0.931
Compound_132	O=C(c1cc2oc3c(c2cc1O)cccc3)Nc1cccc2c1cccc2	0.49	0.782	0.988	0.791	0.891	0.873	0.993	0.984	0.454	0.878	0.907
Compound_133	OCCNc1cccc2c1C(=O)c1c(C2=O)cccc1	0.377	0.601	0.883	0.514	0.558	0.553	0.481	0.293	0.221	0.016	0.823
Compound_134	OCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCO	0.426	0.604	0.883	0.514	0.477	0.109	0.075	0.293	0.247	0.087	0.868
Compound_135	CNc1cc(C(=O)N)c(c2c1C(=O)c1ccccc1C2=O)N	0.74	0.762	0.702	0.481	0.07	0.202	0.648	0.148	0.866	0.406	0.864
Compound_136	O=C(c1ccccc1)Cc1ccccc1	0.59	0.608	0.681	0.538	0.13	0.756	0.948	0.642	0.463	0.971	0.932
Compound_137	CCCCCCCCCCCCOCCOCCOCCOCCOP(=O)(O)O	0.926	0.095	0.026	0.418	0.287	0.35	0.991	0.029	0.829	0.805	0.339
Compound_138	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_139	OCCN(c1ccc(c(c1)Cl)N=Nc1ccc(cc1)N(=O)=O)CCO	0.943	0.469	0.819	0.652	0.712	0.77	0.557	0.807	0.432	0.763	0.725
Compound_140	OCCNC(C)(C)C	0.01	0.093	0.002	0.219	0.003	0.004	0.0	0.025	0.134	0.003	0.105
Compound_141	C=CCOC(=O)CC1CCCCC1	0.972	0.172	0.472	0.652	0.623	0.158	0.992	0.999	0.192	0.997	0.749
Compound_142	O=C1C=CC(=O)c2c1c(O)ccc2O	0.772	0.599	0.94	0.736	0.452	0.587	0.772	0.993	0.735	0.72	0.978
Compound_143	CC(C1CCCC(C1)(C)C)OC(COC(=O)C1CC1)(C)C	0.958	0.185	0.014	0.564	0.477	0.162	0.965	0.766	0.511	0.908	0.244
Compound_144	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1O	0.806	0.889	0.981	0.865	0.735	0.836	0.986	0.98	0.441	0.011	0.672
Compound_145	O=C1C=CC(=O)c2c1c(O)ccc2	0.713	0.623	0.964	0.689	0.381	0.468	0.891	0.973	0.752	0.622	0.947
Compound_146	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1	0.882	0.828	0.978	0.798	0.755	0.943	0.929	0.997	0.965	0.319	0.965
Compound_147	CCC(c1cc(cc(c1OC(=O)C=C(C)C)N(=O)=O)N(=O)=O)C	0.675	0.522	0.63	0.818	0.897	0.898	0.994	0.991	0.867	0.998	0.918
Compound_148	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O	0.929	0.894	0.965	0.902	0.941	0.96	0.998	0.973	0.926	0.102	0.948
Compound_149	Cc1c(C)ccc(c1C)C	0.8	0.071	0.738	0.55	0.042	0.02	0.967	0.756	0.982	0.998	0.293
Compound_150	ClCCN(C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OP(=O)(O)O)C)CCCl	0.952	0.742	0.027	0.447	0.964	0.694	0.181	0.392	0.147	0.821	0.776
Compound_151	C1OC(=O)C=C1	0.95	0.206	0.487	0.658	0.479	0.195	0.999	0.997	0.983	0.96	0.759
Compound_152	O=N(=O)c1cc(N/N=C/2\C(=O)C=Cc3c2cccc3)c(c(c1)N(=O)=O)O	0.705	0.734	0.881	0.665	0.921	0.851	0.918	0.951	0.62	0.982	0.987
Compound_153	C=CCc1ccc(cc1)O	0.932	0.29	0.836	0.694	0.513	0.835	0.931	0.994	0.317	0.577	0.242
Compound_154	Clc1ccc(c(c1Cl)C(=O)O)Cl	0.609	0.08	0.73	0.426	0.6	0.475	0.989	0.815	0.66	0.915	0.391
Compound_155	C1CCOCO1	0.769	0.09	0.267	0.498	0.03	0.058	0.855	0.574	0.744	0.857	0.613
Compound_156	Cc1ccccc1N/N=C/1\C=CC(=O)c2c1cccc2	0.587	0.784	0.963	0.669	0.559	0.82	0.987	0.958	0.652	0.979	0.871
Compound_157	OC(=O)CCC1(CCC(=O)O)CCCC(C1=O)(CCC(=O)O)CCC(=O)O	0.731	0.294	0.104	0.113	0.022	0.065	0.853	0.069	0.282	0.49	0.074
Compound_158	CCCCCCCCCCCCCOP(=O)(O)O	0.983	0.06	0.039	0.401	0.122	0.06	0.941	0.028	0.8	0.649	0.367
Compound_159	Nc1ccc(c(c1)N)Cl	0.897	0.322	0.961	0.663	0.146	0.207	0.996	0.939	0.936	0.947	0.516
Compound_160	SCC(C)C	0.66	0.084	0.057	0.488	0.085	0.073	0.991	0.166	0.854	0.98	0.855
Compound_161	CCC(S)C	0.69	0.144	0.054	0.475	0.092	0.092	0.996	0.12	0.906	0.999	0.604
Compound_162	COc1cc(Cl)c(cc1NC(=O)c1cc2ccccc2cc1O)C	0.806	0.797	0.911	0.809	0.862	0.851	0.903	0.946	0.535	0.957	0.967
Compound_163	CCc1cc(ccc1N)Cc1ccc(cc1)N	0.652	0.578	0.83	0.409	0.414	0.902	0.986	0.762	0.936	0.941	0.869
Compound_164	[O-]S(=O)(=O)c1cc2nc3c([n+](c2cc1Nc1ccccc1)c1ccccc1)cc(c1c3cccc1S(=O)(=O)[O-])Nc1ccccc1	0.542	0.447	0.995	0.579	0.737	0.707	0.191	0.995	0.44	0.354	0.348
Compound_165	Oc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)Nc1ccccc1)Nc1ccccc1)O	0.773	0.771	0.969	0.775	0.957	0.656	0.937	0.988	0.765	0.809	0.994
Compound_166	CCN(c1ccc2c(c1)oc1c(c2)c2nc3c(n2c(=N)c1C#N)cccc3)CC	0.662	0.645	0.958	0.546	0.651	0.662	0.196	0.926	0.597	0.816	0.699
Compound_167	OCCN(c1ccc(c(c1)Cl)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CCO	0.949	0.479	0.625	0.645	0.663	0.652	0.839	0.8	0.511	0.906	0.688
Compound_168	CC(=O)c1ccc(c(c1O)O)O	0.975	0.186	0.64	0.637	0.795	0.704	0.249	0.543	0.554	0.897	0.11
Compound_169	CCC1COCN1	0.025	0.231	0.189	0.299	0.019	0.016	0.006	0.016	0.368	0.736	0.253
Compound_170	COC(OC)C	0.803	0.065	0.402	0.5	0.018	0.025	0.962	0.453	0.727	0.962	0.762
Compound_171	Cc1ccco1	0.552	0.194	0.585	0.544	0.014	0.116	0.91	0.952	0.64	0.997	0.693
Compound_172	Nc1ccccc1Nc1ccccc1	0.952	0.834	0.939	0.648	0.545	0.162	0.988	0.992	0.903	0.997	0.982
Compound_173	CC(CC(=O)Cc1ccccc1)C	0.692	0.092	0.842	0.552	0.034	0.048	0.825	0.508	0.38	0.862	0.349
Compound_174	CCc1nccc(c1)C(=S)N	0.078	0.295	0.1	0.326	0.026	0.587	0.001	0.061	0.527	0.068	0.31
Compound_175	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C	0.235	0.509	0.04	0.569	0.213	0.337	0.686	0.233	0.529	0.565	0.782
Compound_176	CC(Cc1ccccc1)C	0.704	0.101	0.495	0.551	0.061	0.054	0.985	0.537	0.741	0.988	0.144
Compound_177	Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C	0.989	0.732	0.996	0.606	0.351	0.954	0.173	0.992	0.958	0.979	0.805
Compound_178	CCCCCCOC(=O)Cc1ccccc1	0.434	0.075	0.278	0.694	0.06	0.042	0.988	0.849	0.607	0.995	0.729
Compound_179	CC(CON=O)C	0.74	0.113	0.334	0.484	0.031	0.037	0.969	0.074	0.57	0.653	0.795
Compound_180	BrCC(=O)OCc1ccccc1	0.49	0.216	0.688	0.712	0.666	0.506	0.995	0.98	0.646	0.989	0.883
Compound_181	Clc1cccc(c1)NC(=O)c1cc2ccccc2cc1O	0.913	0.716	0.998	0.874	0.972	0.994	0.973	0.992	0.545	0.99	0.995
Compound_182	COC(=O)C(C)C	0.731	0.016	0.303	0.528	0.032	0.004	0.985	0.797	0.138	0.782	0.793
Compound_183	Nc1cnccc1N	0.207	0.386	0.701	0.521	0.059	0.133	0.022	0.035	0.95	0.863	0.484
Compound_184	[O-]c1ccc2c(c1)Oc1c([N+]2=O)ccc(c1)O	0.902	0.776	0.898	0.643	0.97	0.712	0.965	0.382	0.955	0.989	0.885
Compound_185	Cc1cnc(cn1)C(=O)O	0.215	0.285	0.14	0.276	0.171	0.035	0.003	0.315	0.709	0.013	0.239
Compound_186	IOc1cc(C)c(cc1C(C)C)c1cc(C(C)C)c(cc1C)OI	0.628	0.223	0.887	0.758	0.77	0.098	0.363	0.11	0.706	0.996	0.087
Compound_187	COc1ccc2c(c1)cc(c(c2)O)C(=O)Nc1ccccc1C	0.75	0.911	0.97	0.817	0.892	0.996	0.944	0.929	0.551	0.805	0.873
Compound_188	ClC(=CC1C(C1(C)C)C(=O)O)Cl	0.43	0.359	0.083	0.423	0.718	0.137	0.989	0.975	0.229	0.983	0.809
Compound_189	CCCOC	0.782	0.054	0.455	0.551	0.024	0.021	0.995	0.513	0.649	0.943	0.831
Compound_190	BrC(Br)(Br)Br	0.922	0.075	0.453	0.591	0.633	0.46	0.888	0.979	0.937	1.0	0.927
Compound_191	COC1CCCC1	0.806	0.192	0.089	0.423	0.03	0.036	0.989	0.697	0.389	0.923	0.789
Compound_192	CCC(CC)(C)C	0.909	0.04	0.307	0.526	0.066	0.017	0.942	0.806	0.794	0.999	0.711
Compound_193	CCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N	0.973	0.366	0.611	0.727	0.686	0.897	0.908	0.975	0.331	0.994	0.869
Compound_194	O=C1c2ccccc2C(=O)c2c1cc(N(=O)=O)c(c2O)O	0.942	0.801	0.958	0.718	0.92	0.654	0.997	0.989	0.494	0.996	0.986
Compound_195	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)S(=O)(=O)Cc1ccccc1	0.715	0.56	0.981	0.748	0.732	0.682	0.859	0.844	0.423	0.626	0.317
Compound_196	CCCCC(=O)O[C@@]1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)C(=O)CO	0.977	1.0	0.027	0.967	0.478	0.909	0.026	0.072	0.269	0.245	0.202
Compound_197	COC=CC(=O)OC	0.979	0.036	0.629	0.64	0.566	0.259	1.0	0.997	0.956	0.96	0.801
Compound_198	Clc1ccc(c(c1)N(=O)=O)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(c(c1)Cl)NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1N(=O)=O)Cl	0.891	0.718	0.995	0.78	0.788	0.688	0.889	0.997	0.441	0.995	0.951
Compound_199	Oc1ccc2c(c1)ccc(c2)O	0.955	0.826	0.952	0.605	0.867	0.649	0.999	0.919	0.765	0.954	0.975
Compound_200	Cc1cnccc1C	0.274	0.266	0.608	0.559	0.007	0.065	0.004	0.07	0.885	0.353	0.176
Compound_201	COc1ccc(c(c1)C)NC(=O)c1cc2ccc3c(c2cc1O)[nH]c1c3cccc1	0.737	0.825	0.992	0.724	0.943	0.772	0.996	0.954	0.579	0.623	0.933
Compound_202	Nc1ccc(cc1C)C(=C1C=CC(=Nc2ccccc2S(=O)(=O)O)C=C1)c1ccc(cc1)Nc1ccccc1	0.544	0.48	0.97	0.612	0.957	0.671	0.985	0.873	0.468	0.118	0.129
Compound_203	CCCCOCc1ccccc1	0.398	0.151	0.402	0.614	0.042	0.153	0.987	0.232	0.703	0.999	0.777
Compound_204	CCC(CC(C)C)C	0.949	0.074	0.75	0.412	0.072	0.019	0.963	0.517	0.781	0.999	0.78
Compound_205	CCCC(O)(C)C	0.666	0.06	0.055	0.539	0.026	0.008	0.757	0.296	0.492	0.544	0.534
Compound_206	CCCCC(C)(C)C	0.949	0.088	0.309	0.592	0.108	0.039	0.957	0.987	0.922	0.998	0.751
Compound_207	C=CCCC(=O)O	0.352	0.107	0.176	0.125	0.304	0.005	0.989	0.208	0.057	0.1	0.305
Compound_208	CC1CC1	0.879	0.189	0.273	0.49	0.073	0.012	0.976	0.594	0.813	0.998	0.758
Compound_209	CN(c1ccc(cc1)C(c1ccccc1Cl)(c1ccc(cc1)N(C)C)O)C	0.785	0.678	0.577	0.598	0.97	0.945	0.959	0.473	0.702	0.933	0.978
Compound_210	COCCOCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.483	0.787	0.998	0.709	0.93	0.885	0.996	0.859	0.62	0.675	0.944
Compound_211	OCCNc1ccc(cc1OCCO)N(=O)=O	0.395	0.263	0.968	0.461	0.144	0.278	0.001	0.558	0.311	0.529	0.639
Compound_212	CN(C(=O)N)C	0.214	0.063	0.034	0.223	0.109	0.018	0.012	0.025	0.628	0.208	0.082
Compound_213	C=CC(=C)CCC=C(CC/C=C(/C=O)\C)C	0.897	0.058	0.666	0.554	0.203	0.332	0.967	0.992	0.838	1.0	0.973
Compound_214	O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O	0.961	0.775	0.959	0.725	0.943	0.947	0.988	0.996	0.69	0.432	0.921
Compound_215	CCCCCCCCCCCC(=O)N[C@H](C(=O)OCC)CCCN=C(N)N	0.109	0.135	0.117	0.455	0.051	0.092	0.138	0.022	0.383	0.253	0.056
Compound_216	Clc1ccc(c2c1cccc2)O	0.937	0.784	0.938	0.613	0.716	0.243	0.764	0.836	0.891	0.995	0.997
Compound_217	Nc1ccc(cc1)N=Nc1ccc(c2c1cccc2)N	1.002	0.844	0.999	0.79	0.754	0.966	0.997	0.996	0.879	0.99	0.967
Compound_218	Clc1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1S(=O)(=O)[O-])C)S(=O)(=O)[O-]	0.812	0.433	0.999	0.578	0.736	0.745	0.71	0.983	0.469	0.527	0.407
Compound_219	Brc1cc(Br)c(c(c1)C(C1CCCCC1)(N)C)N	0.744	0.445	0.623	0.552	0.593	0.652	0.692	0.659	0.556	0.58	0.314
Compound_220	CC=CCO	0.768	0.095	0.13	0.536	0.218	0.02	0.916	0.89	0.654	0.4	0.832
Compound_221	COC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1)N(=O)=O)CCC(=O)OC	0.741	0.679	0.68	0.518	0.385	0.705	0.066	0.755	0.439	0.678	0.372
Compound_222	CNC(=O)c1ccccc1	0.52	0.189	0.564	0.394	0.001	0.146	0.232	0.203	0.767	0.489	0.085
Compound_223	NC(=S)Nc1ccccc1C	0.581	0.308	0.673	0.441	0.071	0.554	0.965	0.228	0.831	0.896	0.415
Compound_224	Brc1ccc(c(c1)C)Br	0.96	0.068	0.862	0.678	0.518	0.652	0.996	0.432	0.666	0.999	0.289
Compound_225	COC(=O)c1cccc(c1)Br	0.912	0.151	0.61	0.631	0.556	0.277	0.993	0.028	0.55	0.879	0.283
Compound_226	Clc1ccc2c(c1)c1nn(c3c1c(c2=O)ccc3)c1c(cc2c3c1cccc3C(=O)c1c2cccc1)C(C)C	0.505	0.63	0.991	0.702	0.942	0.728	0.996	0.788	0.612	0.216	0.895
Compound_227	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cccc(c1)S(=O)(=O)O)S(=O)(=O)O	0.794	0.363	1.0	0.582	0.74	0.676	0.809	0.864	0.468	0.193	0.515
Compound_228	CCn1c(O)c(N=Nc2cc(Nc3nc(Cl)nc(n3)Cl)c(cc2S(=O)(=O)O)S(=O)(=O)O)c(c(c1=O)C(=O)N)C	0.598	0.508	0.994	0.44	0.679	0.647	0.363	0.026	0.434	0.013	0.507
Compound_229	Cc1cc2sc(nc2cc1CSC(=[N+](C)C)N(C)C)c1ccc(cc1)/N=N/c1ccc(cc1)c1sc2c(n1)cc(c(c2)C)CSC(=[N+](C)C)N(C)C	0.63	0.812	0.991	0.779	0.712	0.749	0.991	0.972	0.492	0.902	0.488
Compound_230	CCc1c(O)c2C(=O)c3cc(O)c(c(c3C(=O)c2c(c1C(=O)C)O)C(=O)O)C(=O)O	0.77	0.764	0.625	0.472	0.256	0.784	0.971	0.944	0.502	0.226	0.163
Compound_231	Oc1ccc(cc1)Nc1ccc(c(c1)C)N	0.754	0.779	0.939	0.633	0.667	0.755	0.934	0.945	0.941	0.944	0.979
Compound_232	CCOc1ccc(cc1)O	0.852	0.141	0.822	0.714	0.678	0.559	0.925	0.385	0.777	0.155	0.453
Compound_233	CCCNc1ccccc1	0.608	0.265	0.926	0.432	0.08	0.064	0.023	0.291	0.583	0.709	0.208
Compound_234	OCC1(CO)COCOC1	0.614	0.154	0.103	0.481	0.036	0.1	0.028	0.339	0.43	0.254	0.347
Compound_235	COc1cc(N=Nc2ccc(cc2)N)c(cc1N)C	0.742	0.724	0.997	0.688	0.432	0.565	0.848	0.781	0.895	0.95	0.923
Compound_236	O=c1c2ccc3c4c2c(c2c1cccc2)ccc4n1c2c3ccc3c2c(n1)c1ccccc1c3=O	0.752	0.706	0.934	0.586	0.934	0.808	0.967	0.305	0.479	0.123	0.913
Compound_237	COc1ccc(c2c1C(=O)c1c(C2=O)ccc2c1[nH]c1c2cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1)NC(=O)c1ccccc1	0.682	0.768	0.979	0.621	0.874	0.688	0.998	0.629	0.538	0.574	0.968
Compound_238	O=C1c2ccccc2C(=O)c2c1c1c3nc4ccccc4nc3c3c4c1n2S(=O)(=O)c4ccc3	0.577	0.464	0.957	0.587	0.698	0.659	0.774	0.975	0.473	0.098	0.198
Compound_239	CC(SC(C)C)C	0.679	0.082	0.402	0.503	0.138	0.025	0.995	0.801	0.731	0.999	0.777
Compound_240	N#Cc1cccc(c1)C#N	0.962	0.27	0.811	0.609	0.323	0.053	0.991	0.573	0.899	0.991	0.883
Compound_241	COCC(=O)OC	0.686	0.02	0.378	0.517	0.019	0.019	0.97	0.979	0.543	0.569	0.643
Compound_242	CCCSSCCC	0.752	0.06	0.397	0.531	0.102	0.044	0.996	0.323	0.831	1.0	0.824
Compound_243	CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)Cc1c(F)cccc1Cl	0.921	0.643	0.252	0.805	0.944	0.362	0.997	0.978	0.606	0.993	0.936
Compound_244	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C	0.979	1.0	0.104	0.916	0.608	0.859	0.423	0.874	0.171	0.987	0.259
Compound_245	N#CCCOCc1ccccc1	0.493	0.212	0.32	0.587	0.155	0.227	0.997	0.627	0.609	0.861	0.926
Compound_246	CCOC(=O)C(=Cc1ccc(cc1)C=C(C(=O)OCC)C(=O)OCC)C(=O)OCC	0.951	0.44	0.806	0.646	0.414	0.758	0.997	0.943	0.604	0.99	0.922
Compound_247	COc1ccc(cc1N=Nc1ccc(cc1N)N)N=Nc1ccc(cc1N)N	0.852	0.74	0.994	0.68	0.697	0.819	0.567	0.926	0.897	0.968	0.915
Compound_248	O=C1c2c(Br)c(Br)ccc2c2c3c1cc(Cl)c1c3c3c(c2)c(Cl)cc2c3c(c1)c1ccccc1C2=O	0.891	0.636	0.992	0.545	0.671	0.636	0.993	0.909	0.45	0.981	1.001
Compound_249	COc1cc(N)c(cc1NC(=O)c1ccccc1)Cl	0.795	0.702	0.975	0.679	0.299	0.442	0.935	0.507	0.644	0.956	0.903
Compound_250	COc1cc(NC(=O)c2ccccc2)c(cc1NC(=O)CC(=O)c1ccccc1)OC	0.614	0.688	0.816	0.595	0.708	0.58	0.984	0.242	0.534	0.331	0.319
Compound_251	Oc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1NC(=O)c1ccccc1)NC(=O)c1ccccc1	0.806	0.804	0.99	0.795	0.955	0.855	0.879	0.959	0.814	0.923	0.923
Compound_252	O=C(C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1	0.703	0.671	0.981	0.647	0.957	0.79	0.986	0.917	0.46	0.969	0.98
Compound_253	O=C(c1cccc(c1)C(=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.812	0.72	0.98	0.678	0.868	0.648	0.964	0.941	0.815	0.909	0.984
Compound_254	O=C(c1cccc(c1)C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1	0.763	0.72	0.98	0.678	0.913	0.875	0.964	0.941	0.892	0.909	0.984
Compound_255	Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)c(cc4Cl)Cl)/C(=O)c2c(c1)C	0.505	0.714	0.924	0.778	0.719	0.671	0.994	0.853	0.511	0.943	0.95
Compound_256	Nc1c(cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1)c1nc2c(s1)cc1c(c2)C(=O)c2c(C1=O)cccc2	0.719	0.683	0.993	0.761	0.695	0.699	0.99	0.979	0.797	0.197	0.871
Compound_257	C1CCC(CC1)P(c1ccccc1)c1ccccc1	0.471	0.407	0.429	0.514	0.963	0.798	1.0	0.583	0.914	0.999	0.79
Compound_258	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.729	0.823	0.993	0.726	0.828	0.839	0.712	0.992	0.662	0.702	0.984
Compound_259	CCN(c1ccc(cc1)N=Nc1ccc(cc1OC)N(=O)=O)CC	0.806	0.811	0.987	0.667	0.363	0.634	0.107	0.663	0.789	0.929	0.923
Compound_260	CCN(c1cccc(c1)NC(=O)C)CC	0.353	0.473	0.803	0.529	0.044	0.085	0.005	0.626	0.811	0.565	0.117
Compound_261	CC(Nc1nc(nc(n1)c1ccccc1)Nc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N)C	0.738	0.517	0.998	0.726	0.682	0.652	0.824	0.966	0.432	0.085	0.466
Compound_262	O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.828	0.83	0.991	0.782	0.947	0.893	0.988	0.988	0.726	0.906	0.932
Compound_263	Clc1ccc(c(c1)N(=O)=O)N/N=C/1\C(=O)C=Cc2c1cccc2	0.77	0.651	0.972	0.728	0.771	0.641	0.982	0.979	0.573	0.992	0.97
Compound_264	COc1cc(ccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1C)N(=O)=O	0.858	0.808	0.959	0.692	0.827	0.754	0.981	0.941	0.494	0.981	0.884
Compound_265	COc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccc(cc2N(=O)=O)Cl)/C1=O	0.69	0.743	0.993	0.701	0.757	0.698	0.968	0.956	0.409	0.994	0.919
Compound_266	Nc1ccc(c(c1)N)N=Nc1cccc2c1cccc2	1.0	0.872	0.998	0.785	0.775	0.827	0.995	0.996	0.853	0.985	0.948
Compound_267	Nc1ccc(c2c1cccc2)N=Nc1ccc(c2c1cccc2)N=Nc1cccc2c1cccc2	1.001	0.86	0.996	0.769	0.934	0.958	0.965	0.996	0.823	0.997	0.911
Compound_268	O=C(c1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1	0.756	0.72	0.98	0.701	0.948	0.891	0.975	0.943	0.918	0.909	0.984
Compound_269	O=c1c(c2ccccc2)c2c3ccccc3n3c2c2n1c1ccccc1c2c(c3=O)c1ccccc1	0.612	0.771	0.883	0.75	0.704	0.706	0.975	0.483	0.874	0.677	0.705
Compound_270	Clc1ccc2c(c1)c(=O)c1c3=c2c2c4cccc5c4=c(c2c3ccc1)c1ccc(cc1c5=O)Cl	0.722	0.745	0.949	0.615	0.974	0.577	0.994	0.362	0.671	0.99	0.995
Compound_271	COc1ccc(cc1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)c1ccc(cc1)OC	0.857	0.785	0.946	0.638	0.893	0.95	0.972	0.113	0.452	0.116	0.682
Compound_272	CCCCCCCCCCCCSCCC(=O)OCCOCCOCCOCCOC(=O)CCSCCCCCCCCCCCC	0.779	0.01	0.145	0.767	0.801	0.436	0.999	0.855	0.462	0.996	0.915
Compound_273	COc1c(OC)cc(cc1OC)O	0.874	0.152	0.8	0.627	0.584	0.059	0.763	0.021	0.886	0.629	0.454
Compound_274	CCN(c1ccc(c(c1)NC(=O)CCl)N=Nc1ccc(cc1C#N)N(=O)=O)CC	0.925	0.634	0.961	0.593	0.874	0.56	0.895	0.958	0.589	0.576	0.705
Compound_275	CN1C(=O)C(=NNc2cccc(c2)N(=O)=O)C(=O)c2c1cccc2	0.594	0.691	0.578	0.553	0.38	0.648	0.22	0.558	0.521	0.348	0.65
Compound_276	Cc1ccc(cc1)c1ccccc1	0.95	0.544	0.894	0.776	0.141	0.181	0.991	0.848	0.668	0.992	0.726
Compound_277	ClC(=O)CCc1ccccc1	0.823	0.119	0.423	0.69	0.093	0.1	1.0	0.98	0.568	0.984	0.833
Compound_278	CC(CCC(=O)O)C	0.344	0.024	0.744	0.121	0.033	0.001	0.938	0.102	0.041	0.013	0.076
Compound_279	CCCCCCCCCCCCc1ccccc1Nc1cccc2c1cccc2	0.694	0.47	0.737	0.473	0.866	0.893	0.959	0.862	0.812	0.992	0.725
Compound_280	O=C1C=Cc2c(/C/1=N/Nc1cccc(c1)N(=O)=O)cccc2	0.734	0.675	0.914	0.684	0.628	0.804	0.953	0.962	0.659	0.982	0.97
Compound_281	CCOc1cc2c3ccccc3C(=O)c3c2c2c1c1c(OCC)cc4c5c1c(c2cc3)ccc5C(=O)c1c4cccc1	0.82	0.722	0.986	0.793	0.972	0.985	0.751	0.996	0.437	0.904	0.987
Compound_282	N[C@H](c1ccccc1)C(=O)N	0.062	0.218	0.038	0.309	0.002	0.062	0.011	0.007	0.418	0.672	0.456
Compound_283	O=c1c(Cl)c(Nc2ccccc2)c(=O)c2=c1[nH]c1ccccc1s2	0.574	0.634	0.873	0.563	0.989	0.858	0.996	0.443	0.853	0.761	0.865
Compound_284	Oc1c2C(=O)c3ccccc3C(=O)c2c(c(c1Oc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)O	0.669	0.602	0.9	0.547	0.5	0.595	0.763	0.848	0.407	0.266	0.23
Compound_285	Clc1nc(Nc2ccc3c(c2)C=C(/C(=N/Nc2ccccc2S(=O)(=O)O)/C3=O)S(=O)(=O)O)nc(n1)Cl	0.653	0.503	0.994	0.482	0.805	0.681	0.929	0.443	0.417	0.164	0.426
Compound_286	NCCN1CCN(CC1)CCN	0.027	0.111	0.012	0.136	0.014	0.007	0.0	0.233	0.321	0.009	0.05
Compound_287	CC(=O)Nc1cc(ccc1N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)Nc1nc(N)nc(n1)Cl	0.749	0.532	0.977	0.504	0.698	0.68	0.633	0.901	0.511	0.157	0.396
Compound_288	CCCCSC(=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C)SCCCC	0.283	0.549	0.079	0.334	0.856	0.661	0.949	0.065	0.62	0.937	0.589
Compound_289	Clc1ccc2c(c1)c(=O)c1c([nH]2)c2c(cc1Nc1nc(nc3c1cc1c(c3)C(=O)c3c(C1=O)cccc3)c1ccccc1)C(=O)c1c(C2=O)cccc1	0.76	0.676	0.997	0.691	0.829	0.692	0.946	0.672	0.809	0.226	0.851
Compound_290	CCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCOC(=O)c1ccccc1	0.342	0.588	0.9	0.698	0.789	0.253	0.413	0.947	0.656	0.497	0.791
Compound_291	C=CC(OC(=O)N(C)C)(CCC=C(C)C)C	0.723	0.117	0.193	0.695	0.165	0.095	0.078	1.0	0.309	0.255	0.629
Compound_292	OCCOCN1C(=O)N(C2C1N(COCCO)C(=O)N2COCCO)COCCO	0.139	0.295	0.024	0.431	0.24	0.531	0.012	0.134	0.26	0.122	0.545
Compound_293	CCNc1ccc(c2c1cccc2)C(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)O	0.488	0.512	0.85	0.405	0.796	0.875	0.398	0.222	0.667	0.835	0.907
Compound_294	CC(=O)Nc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.695	0.822	0.955	0.646	0.927	0.653	0.88	0.973	0.675	0.909	0.803
Compound_295	CC(CCCCCCCO[P+](=O)Oc1ccccc1)C	0.956	0.38	0.914	0.705	0.449	0.035	0.989	0.54	0.241	0.987	0.583
Compound_296	CCCCCCCCP(=O)(CCCCCCCC)O	0.808	0.144	0.025	0.317	0.876	0.664	0.999	0.07	0.959	0.946	0.664
Compound_297	CCC(OC(CC)C)C	0.79	0.073	0.205	0.516	0.066	0.045	0.97	0.63	0.633	0.999	0.91
Compound_298	CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)[O-]	0.107	0.236	0.012	0.244	0.238	0.371	0.249	0.154	0.397	0.645	0.375
Compound_299	COC(=O)C1(CC1)C(=O)OC	0.743	0.136	0.093	0.476	0.11	0.04	0.807	0.977	0.488	0.028	0.883
Compound_300	O=n1ccccc1	0.549	0.113	0.896	0.567	0.028	0.072	0.324	0.819	0.948	0.983	0.799
Compound_301	OCCN(C(CO)(CO)CO)CCO	0.048	0.113	0.181	0.241	0.023	0.075	0.005	0.726	0.296	0.015	0.269
Compound_302	O=S(=O)(c1cc(ccc1/C=C/c1ccccc1)n1nc2c(n1)c1ccccc1cc2)Oc1ccccc1	0.745	0.542	0.929	0.67	0.763	0.722	0.744	0.769	0.474	0.14	0.375
Compound_303	O=C1NCNCN1	0.147	0.207	0.07	0.265	0.122	0.022	0.001	0.043	0.53	0.066	0.191
Compound_304	CCCCOCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(COCCCC)OCC1OC1)(C)C)OCC1OC1	0.393	0.638	0.441	0.734	0.97	0.807	0.978	0.976	0.731	0.984	0.938
Compound_305	CC(CCCCCCC(=O)OCC(COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C)C	0.934	0.0	0.706	0.683	0.199	0.147	0.993	0.662	0.044	0.9	0.86
Compound_306	Cc1ccc2c(n1)c(O)c(cc2Cl)Cl	0.952	0.657	0.848	0.445	0.671	0.625	0.685	0.866	0.95	0.99	0.989
Compound_307	NCC(CN)(C)C	0.218	0.075	0.098	0.448	0.012	0.007	0.001	0.004	0.68	0.038	0.078
Compound_308	CCN(c1ccc(cc1)/C(=C/1\C=C(C)C(=O)C(=C1)C(=O)O)/c1cc(C)c(c(c1)C(=O)O)O)CC	0.694	0.816	0.289	0.42	0.879	0.987	0.768	0.983	0.57	0.918	0.74
Compound_309	CCN(c1ccc(c(c1)Cl)/C(=C\1/C=C(C)C(=O)C(=C1)C(=O)O)/c1cc(C)c(c(c1)C(=O)O)O)CC	0.654	0.783	0.3	0.43	0.972	0.958	0.664	0.982	0.581	0.964	0.815
Compound_310	CC(=O)Nc1cccc(c1)N(C)C	0.505	0.285	0.917	0.539	0.039	0.075	0.183	0.431	0.815	0.393	0.194
Compound_311	CC(C(Cl)C)Cl	0.924	0.167	0.504	0.623	0.378	0.169	0.999	0.99	0.736	0.997	0.771
Compound_312	ClCC(OP(=O)(OC(CCl)C)OCC(Cl)C)C	0.875	0.365	0.643	0.699	0.188	0.103	0.998	0.998	0.659	0.967	0.698
Compound_313	CCCC(=O)O[C@@]1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)C(=O)CC	0.962	1.0	0.032	0.967	0.547	0.925	0.043	0.725	0.196	0.766	0.154
Compound_314	c1ccc2c(c1)n1CCCc1n2	0.192	0.604	0.54	0.514	0.364	0.626	0.12	0.618	0.716	0.287	0.236
Compound_315	CC(=O)c1ccc2c(c1)CCCC2	0.824	0.398	0.499	0.514	0.05	0.353	0.472	0.726	0.868	0.996	0.868
Compound_316	CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C	0.528	0.379	0.594	0.591	0.421	0.335	0.064	0.048	0.406	0.295	0.176
Compound_317	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO	0.902	0.074	0.118	0.715	0.093	0.197	0.834	0.589	0.099	0.877	0.57
Compound_318	OCC(COCC(CO)(CO)CO)(COCC(CO)(CO)CO)CO	0.83	0.06	0.096	0.451	0.155	0.694	0.097	0.228	0.413	0.379	0.724
Compound_319	NCC(C)C	0.13	0.044	0.044	0.403	0.009	0.003	0.001	0.004	0.465	0.263	0.197
Compound_320	CC(CO)Cl	0.769	0.091	0.157	0.606	0.042	0.02	0.987	0.788	0.502	0.508	0.907
Compound_321	CC(=O)/C=C/C1C(=C)CCCC1(C)C	0.994	0.191	0.822	0.715	0.558	0.091	0.367	0.974	0.96	1.0	0.836
Compound_322	CCC1=CCCC(C21C=CC(O2)C)(C)C	0.967	0.4	0.202	0.614	0.391	0.357	0.566	0.831	0.806	1.0	0.975
Compound_323	Clc1ccc(cc1)S(=O)(=O)c1ccccc1	0.692	0.721	0.502	0.665	0.593	0.898	0.932	0.654	0.496	0.991	0.373
Compound_324	ClCC1(CCl)C(=C)C2(C(C1(Cl)C(C2Cl)Cl)(Cl)Cl)Cl	0.992	0.67	0.662	0.67	0.905	0.558	0.989	0.916	0.665	0.999	0.839
Compound_325	OS(=O)(=O)c1ccc(cc1)N=C1C=CC(=C(c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)O)C=C1	0.559	0.415	0.948	0.586	0.962	0.704	0.768	0.904	0.353	0.36	0.209
Compound_326	Clc1ccc2c(c1)n1c(=O)c3ccc4c5c3c(c1n2)ccc5c1n(c4=O)c2c(n1)ccc(c2)Cl	0.757	0.6	0.763	0.49	0.773	0.849	0.971	0.239	0.855	0.352	0.604
Compound_327	CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O	0.544	0.629	0.84	0.624	0.803	0.733	0.29	0.148	0.42	0.963	0.987
Compound_328	CCCCNS(=O)(=O)c1ccc(c(c1)N)OC	0.162	0.392	0.124	0.199	0.161	0.499	0.001	0.014	0.363	0.001	0.112
Compound_329	CC(=O)C(=C)C	0.944	0.193	0.664	0.547	0.053	0.002	0.677	0.964	0.918	0.999	0.976
Compound_330	Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O	0.941	0.771	0.946	0.779	0.906	0.847	0.974	0.992	0.707	0.407	0.971
Compound_331	CCOC(=O)CCCC(=O)OCC	0.614	0.016	0.551	0.688	0.106	0.034	0.978	0.583	0.155	0.996	0.926
Compound_332	O=C1c2ccccc2C(=O)c2c1ccc(c2N)C	0.769	0.8	0.979	0.724	0.469	0.898	0.995	0.856	0.95	0.75	0.977
Compound_333	Nc1cccc2c1C(=O)c1ccccc1C2=O	0.772	0.681	0.961	0.701	0.583	0.774	0.994	0.964	0.703	0.817	0.994
Compound_334	Oc1cc(cc2c1c(cc(c2)S(=O)(=O)O)NS(=O)(=O)c1ccccc1)S(=O)(=O)O	0.324	0.231	0.384	0.379	0.737	0.697	0.601	0.133	0.429	0.325	0.703
Compound_335	Nc1cccc2c1cccc2O	0.782	0.779	0.973	0.719	0.58	0.452	0.988	0.996	0.802	0.981	1.0
Compound_336	CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2)C	0.697	0.529	0.497	0.519	0.185	0.742	0.92	0.917	0.266	0.178	0.918
Compound_337	CCN(N(=O)=O)CCON(=O)=O	0.251	0.163	0.116	0.502	0.022	0.044	0.037	0.649	0.465	0.642	0.5
Compound_338	Nc1ccc2c(c1N=Nc1ccccc1)cccc2	0.991	0.866	1.0	0.774	0.863	0.592	1.0	0.999	0.784	0.994	0.863
Compound_339	Cc1cccc(c1C)C(c1c[nH]cn1)C	0.267	0.565	0.86	0.333	0.159	0.82	0.007	0.204	0.719	0.433	0.699
Compound_340	Oc1ccc(cc1)Nc1ccc2c(c1)c1ccccc1[nH]2	0.85	0.818	0.965	0.619	0.939	0.756	0.981	0.835	0.999	0.993	0.998
Compound_341	CCCCCCCCCCCCCCCCCC(=O)NCCN	0.121	0.051	0.005	0.224	0.009	0.115	0.166	0.004	0.343	0.558	0.165
Compound_342	Cc1cc(C)c(c(c1)S(=O)(=O)O)N	0.26	0.2	0.979	0.315	0.56	0.515	0.935	0.021	0.438	0.012	0.126
Compound_343	CC(c1ccccc1O)C	0.603	0.077	0.738	0.689	0.212	0.137	0.326	0.686	0.45	0.939	0.252
Compound_344	Cc1ccc(c(c1)C)C(=O)C	0.805	0.058	0.85	0.518	0.019	0.106	0.506	0.177	0.847	0.989	0.644
Compound_345	O=C1C=CC(=NNc2ccc(c(c2)S(=O)(=O)[O-])/C=C/c2ccc(cc2S(=O)(=O)[O-])NN=C2C=CC(=O)C=C2)C=C1	0.779	0.396	0.874	0.594	0.77	0.74	0.867	0.978	0.467	0.172	0.144
Compound_346	Cc1ccc2c(n1)cccc2	0.863	0.563	0.955	0.577	0.491	0.472	0.643	0.93	0.967	0.926	0.905
Compound_347	COc1cc(ccc1NC(=O)c1cc2ccccc2cc1O)c1ccc(c(c1)OC)NC(=O)c1cc2ccccc2cc1O	0.772	0.871	0.989	0.821	0.951	0.927	0.984	0.997	0.523	0.653	0.827
Compound_348	CCOC(=O)C=O	0.799	0.043	0.577	0.607	0.015	0.283	0.976	0.219	0.383	0.712	0.885
Compound_349	C1CCC(CC1)C1CCCCC1	0.993	0.265	0.179	0.492	0.312	0.128	0.809	0.635	0.947	0.997	0.42
Compound_350	COc1ccc(cc1NC(=O)c1cc2ccccc2cc1O)OC	0.728	0.895	0.976	0.811	0.892	0.666	0.92	0.933	0.483	0.783	0.856
Compound_351	Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1O	0.727	0.862	0.993	0.748	0.959	1.0	0.952	0.974	0.587	0.872	0.83
Compound_352	Clc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1O	0.847	0.744	0.99	0.781	0.897	0.99	0.988	0.992	0.542	0.991	0.98
Compound_353	CC(CCCC(=O)C)C	0.943	0.032	0.695	0.472	0.034	0.008	0.933	0.088	0.368	0.895	0.757
Compound_354	O=N(=O)c1ccc(cc1)c1ccccc1	0.999	0.539	0.969	0.819	0.684	0.832	1.0	0.971	0.768	0.998	0.942
Compound_355	N#CCc1ccc(c(c1)OC)OC	0.636	0.115	0.764	0.611	0.303	0.32	0.869	0.518	0.318	0.148	0.586
Compound_356	c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2	0.995	0.791	0.978	0.69	0.958	0.946	0.992	0.991	0.882	0.999	0.998
Compound_357	OCC(c1ccccc1)O	0.06	0.15	0.178	0.349	0.101	0.132	0.948	0.209	0.048	0.034	0.278
Compound_358	CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.36	0.13	0.627	0.813	0.458	0.137	0.964	0.993	0.453	0.999	0.632
Compound_359	OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cc(ccc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cc(ccc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.724	0.461	0.994	0.453	0.756	0.657	0.757	0.924	0.448	0.072	0.576
Compound_360	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)N(c2ccc3c(c2)cc(c(c3O)N=Nc2ccc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O)S(=O)(=O)O)C)nc(n1)N(c1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O)C	0.855	0.468	1.0	0.558	0.754	0.674	0.903	0.872	0.458	0.76	0.487
Compound_361	Clc1nc(nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2)S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1c(cccc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2)S(=O)(=O)O	0.816	0.443	0.987	0.545	0.743	0.676	0.772	0.861	0.433	0.361	0.473
Compound_362	OS(=O)(=O)c1cc2cc(cc(c2cc1N=Nc1ccc(cc1NC(=O)N)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2ccc(c(c2)NC(=O)N)N=Nc2cc3c(cc2S(=O)(=O)O)cc(cc3S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl)S(=O)(=O)O)S(=O)(=O)O	0.832	0.502	0.995	0.453	0.729	0.656	0.836	0.093	0.475	0.019	0.417
Compound_363	CC(OC(=O)COc1ccc(cc1Cl)Cl)C	0.182	0.199	0.819	0.679	0.128	0.098	0.642	0.892	0.52	0.901	0.16
Compound_364	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O	0.897	0.048	0.056	0.734	0.194	0.213	0.878	0.278	0.11	0.936	0.644
Compound_365	S=C(N1CCCCC1)SSC(=S)N1CCCCC1	0.213	0.286	0.116	0.549	0.189	0.92	0.048	0.853	0.95	0.99	0.461
Compound_366	CCCCCCCCOC(=O)c1ccccc1	0.842	0.075	0.542	0.639	0.088	0.218	0.99	0.364	0.912	0.995	0.729
Compound_367	CCCCOC(=O)COc1ccc(cc1Cl)Cl	0.331	0.13	0.766	0.8	0.133	0.111	0.75	0.955	0.476	0.999	0.632
Compound_368	ClCc1ccc(cc1Cl)Cl	0.931	0.108	0.801	0.708	0.641	0.306	0.991	0.957	0.525	0.998	0.385
Compound_369	COc1ccc(cc1N)Cl	0.654	0.337	0.989	0.607	0.156	0.105	0.91	0.81	0.917	0.983	0.861
Compound_370	O=N(=O)c1cc(ccc1Nc1ccccc1)N(=O)=O	0.979	0.63	0.944	0.585	0.806	0.306	0.958	0.996	0.765	0.998	0.961
Compound_371	S=C1NCCS1	0.053	0.291	0.199	0.337	0.046	0.149	0.005	0.352	0.661	0.696	0.33
Compound_372	CCN(S(=O)(=O)c1ccc(c(c1)N)OC)CC	0.102	0.46	0.605	0.532	0.153	0.499	0.004	0.055	0.27	0.073	0.216
Compound_373	CCC(C=O)CC	0.859	0.1	0.214	0.483	0.025	0.116	0.989	0.246	0.726	0.992	0.901
Compound_374	Clc1ccccc1n1[nH]nnc1=O	0.603	0.438	0.458	0.463	0.184	0.587	0.449	0.019	0.575	0.148	0.471
Compound_375	COc1cc(NC(=O)c2ccccc2)c(cc1N)C	0.727	0.714	0.972	0.659	0.251	0.426	0.835	0.18	0.745	0.305	0.715
Compound_376	NCCCCC(C(=O)O)NCN/C(=C/1\C(=O)C(N(C)C)[C@H]2[C@](C1=O)(O)C(=O)C1=C(O)c3c([C@@](C1C2)(C)O)cccc3O)/O	0.608	0.729	0.008	0.238	0.332	0.416	0.032	0.174	0.354	0.01	0.2
Compound_377	CP(=O)(O)O	0.664	0.093	0.061	0.27	0.608	0.095	0.768	0.009	0.828	0.504	0.4
Compound_378	CC(=O)NCCN	0.028	0.047	0.007	0.196	0.003	0.001	0.0	0.0	0.369	0.011	0.223
Compound_379	CCCCCCCCCCCC(=O)Oc1ccc(cc1)C	0.856	0.25	0.469	0.673	0.53	0.243	0.987	0.806	0.144	0.997	0.558
Compound_380	CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC	0.939	0.011	0.221	0.748	0.135	0.137	0.998	0.597	0.372	0.996	0.871
Compound_381	OC(=O)c1ccc(cn1)C(=O)O	0.111	0.173	0.614	0.36	0.04	0.106	0.034	0.144	0.146	0.035	0.5
Compound_382	O=C1CSCC1	0.836	0.376	0.136	0.537	0.118	0.041	0.977	0.451	0.502	0.989	0.759
Compound_383	O=C1CCCS1	0.704	0.426	0.236	0.676	0.12	0.025	0.992	0.825	0.208	0.983	0.686
Compound_384	CCOC(=O)CCc1ccco1	0.426	0.156	0.648	0.575	0.034	0.116	0.976	0.899	0.293	0.986	0.89
Compound_385	CCCCCCC#CC(=O)OCC	0.842	0.102	0.739	0.667	0.184	0.893	0.998	0.835	0.635	0.998	0.701
Compound_386	CCOC(=O)CCCc1ccccc1	0.656	0.079	0.507	0.671	0.092	0.042	0.985	0.642	0.129	0.991	0.746
Compound_387	CCC1(CC)CC1	0.909	0.139	0.304	0.532	0.111	0.028	0.948	0.844	0.762	0.999	0.922
Compound_388	O=Cc1ccc[nH]1	0.381	0.301	0.402	0.457	0.205	0.635	0.003	0.078	0.917	0.763	0.911
Compound_389	COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3	0.788	0.724	0.905	0.652	0.934	0.954	0.986	0.977	0.74	0.558	0.792
Compound_390	CC[N+](CC)(CC)C	0.23	0.533	0.063	0.524	0.015	0.019	0.008	0.093	0.57	0.392	0.092
Compound_391	CCNCCCNCC	0.048	0.137	0.034	0.306	0.01	0.004	0.001	0.034	0.423	0.929	0.252
Compound_392	CCc1ccccn1	0.153	0.26	0.56	0.455	0.036	0.241	0.019	0.949	0.884	0.14	0.3
Compound_393	COC(=O)c1ccccc1N(C)C	0.672	0.556	0.432	0.515	0.104	0.139	0.554	0.037	0.793	0.097	0.473
Compound_394	c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1	0.836	0.654	0.927	0.625	0.927	0.949	0.996	0.965	0.899	1.0	0.883
Compound_395	OCCN(C(=O)c1cc2ccccc2cc1O)CCO	0.103	0.573	0.745	0.53	0.134	0.972	0.689	0.282	0.456	0.493	0.239
Compound_396	CCOC(=O)CCC1CCCCC1	0.902	0.047	0.424	0.671	0.081	0.023	0.993	0.618	0.099	0.993	0.713
Compound_397	c1ccc(cc1)NC(=Nc1ccccc1)Nc1ccccc1	0.577	0.75	0.743	0.468	0.939	0.987	0.801	0.811	0.5	0.917	0.677
Compound_398	CCCCC(COCC(CCCC)CC)CC	0.894	0.108	0.107	0.544	0.059	0.228	0.999	0.175	0.651	1.0	0.926
Compound_399	CSCC=C	0.764	0.087	0.657	0.643	0.309	0.014	0.998	0.99	0.279	0.997	0.855
Compound_400	Brc1ccc(cc1)Oc1ccccc1	0.981	0.765	0.861	0.69	0.624	0.639	0.997	0.873	0.687	0.997	0.981
Compound_401	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21	0.931	0.988	0.177	0.731	0.956	0.874	0.178	0.992	0.376	0.998	0.253
Compound_402	CCOCO	0.71	0.102	0.249	0.5	0.043	0.094	0.722	0.17	0.249	0.554	0.67
Compound_403	OCNc1nc(NCO)nc(n1)NCO	0.614	0.226	0.408	0.441	0.114	0.047	0.0	0.036	0.771	0.001	0.354
Compound_404	Nc1ccc(cc1)Oc1ccc(cc1)Cl	0.831	0.762	0.911	0.774	0.714	0.974	0.967	0.973	0.772	0.987	0.989
Compound_405	C=CCCCOC(=O)C(N(C(=O)n1cncc1)Cc1ccco1)CC	0.208	0.616	0.197	0.646	0.166	0.437	0.177	0.974	0.382	0.982	0.749
Compound_406	SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS	0.756	0.1	0.075	0.573	0.553	0.7	0.95	0.246	0.863	0.675	0.962
Compound_407	CCc1cnc(c(c1)C(=O)O)C(=O)O	0.077	0.252	0.271	0.34	0.046	0.09	0.016	0.015	0.342	0.017	0.263
Compound_408	CC(=O)Nc1cccc(c1)N	0.505	0.214	0.762	0.595	0.061	0.108	0.826	0.267	0.799	0.268	0.439
Compound_409	[O-]C(=O)C(=O)CS	0.534	0.065	0.032	0.275	0.068	0.187	0.97	0.412	0.231	0.357	0.973
Compound_410	C=CCN(CC=C)CC=C	0.297	0.163	0.126	0.236	0.178	0.04	0.139	0.982	0.182	0.988	0.72
Compound_411	Oc1cccc2c1OCCO2	0.419	0.558	0.679	0.66	0.85	0.053	0.791	0.337	0.736	0.603	0.66
Compound_412	CC(=NNc1ccccc1)C	0.814	0.392	0.849	0.598	0.298	0.499	0.992	0.389	0.712	0.91	0.507
Compound_413	Clc1ccc(cc1)SCc1ccc(cc1)Cl	0.54	0.507	0.79	0.696	0.743	0.91	0.991	0.569	0.269	0.997	0.798
Compound_414	CC(/C=C/C(=O)[O-])C	0.848	0.048	0.109	0.386	0.317	0.01	0.989	0.916	0.855	0.991	0.936
Compound_415	O=c1oc(=O)n(c2c1cccc2)C	0.544	0.547	0.831	0.471	0.296	0.173	0.287	0.271	0.763	0.037	0.183
Compound_416	BrCCc1ccccc1	0.796	0.158	0.697	0.671	0.249	0.407	0.998	0.682	0.719	0.996	0.73
Compound_417	CN(Cc1ccc(cc1)O)C	0.311	0.209	0.281	0.332	0.039	0.631	0.002	0.753	0.527	0.043	0.008
Compound_418	CCCCCCC(Nc1ccc(cc1)NC(CCCCCC)C)C	0.65	0.229	0.761	0.416	0.157	0.862	0.226	0.959	0.849	0.88	0.195
Compound_419	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)O	0.691	0.416	0.811	0.47	0.649	0.541	0.446	0.55	0.649	0.158	0.132
Compound_420	Cc1ccc2c(c1)nc(o2)/C=C/c1nc2c(o1)ccc(c2)C	0.172	0.692	0.99	0.521	0.693	0.634	0.325	0.93	0.973	0.949	0.926
Compound_421	CC(NCC(OC(=O)/C=C/C(=O)OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C)COc1ccc(cc1)COCCOC(C)C)C	0.057	0.659	0.176	0.325	0.691	0.382	0.085	0.058	0.394	0.215	0.241
Compound_422	CCCCCCCCCC(=O)OCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.589	0.998	0.912
Compound_423	C=CCOC(=O)c1ccccc1O	0.673	0.434	0.782	0.69	0.345	0.161	0.296	0.965	0.06	0.628	0.197
Compound_424	CCCCOc1ccc2c(c1)cccc2	0.665	0.79	0.761	0.715	0.609	0.604	0.922	0.925	0.639	0.987	0.949
Compound_425	O=Nc1ccc(cc1)O	0.892	0.353	0.987	0.685	0.728	0.408	0.986	0.783	0.962	0.92	0.879
Compound_426	ClC(=S)Oc1ccc2c(c1)cccc2	0.957	0.708	0.966	0.754	0.399	0.768	0.992	0.924	0.73	1.0	0.983
Compound_427	CCCC(CO)C	0.695	0.057	0.069	0.536	0.017	0.012	0.952	0.065	0.453	0.659	0.598
Compound_428	CCOC(=O)CBr	0.832	0.064	0.577	0.712	0.512	0.101	0.986	0.947	0.363	0.997	0.965
Compound_429	CCc1cc(Cc2cc(C)c(c(c2)CC)N2C(=O)C=CC2=O)cc(c1N1C(=O)C=CC1=O)C	0.657	0.726	0.623	0.631	0.366	0.741	0.904	0.691	0.847	0.998	0.898
Compound_430	CC(OC(=O)OOC(=O)OC(C)C)C	0.768	0.08	0.271	0.532	0.135	0.097	0.996	0.809	0.833	0.724	0.358
Compound_431	CC(OC(=O)C(=C)C#N)C	0.975	0.211	0.223	0.544	0.664	0.073	0.953	0.972	0.668	0.94	0.93
Compound_432	CCCCC(=O)OCC(C)C	0.693	0.013	0.122	0.707	0.067	0.013	0.981	0.606	0.398	0.997	0.885
Compound_433	CCCC(CON(=O)=O)(CON(=O)=O)C	0.769	0.216	0.116	0.554	0.028	0.049	0.823	0.777	0.585	0.202	0.513
Compound_434	CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC	0.933	0.011	0.221	0.748	0.135	0.137	0.998	0.597	0.444	0.996	0.871
Compound_435	Clc1ccc(cc1)Br	0.986	0.145	0.821	0.595	0.255	0.293	0.999	0.473	0.761	0.999	0.3
Compound_436	Nc1ccc(cc1)Br	0.949	0.192	0.938	0.663	0.229	0.651	0.994	0.883	0.716	0.984	0.164
Compound_437	C=CC(=O)OCCC#N	0.984	0.142	0.162	0.756	0.803	0.402	0.999	0.998	0.804	0.435	0.938
Compound_438	CC(=O)NN	0.211	0.121	0.753	0.37	0.055	0.072	0.143	0.028	0.747	0.25	0.131
Compound_439	BrCC#C	0.921	0.163	0.433	0.566	0.153	0.152	0.992	0.984	0.706	0.999	0.871
Compound_440	CCC#C	0.917	0.227	0.287	0.457	0.044	0.088	0.995	0.819	0.771	0.999	0.729
Compound_441	ClCCBr	0.935	0.063	0.433	0.611	0.27	0.059	0.973	0.983	0.907	0.999	0.96
Compound_442	ClCCOP(OCCCl)O	0.929	0.194	0.051	0.516	0.112	0.033	0.943	0.112	0.899	0.776	0.522
Compound_443	CC(CCC(C)(C)C)(C)C	0.94	0.063	0.287	0.518	0.108	0.039	0.957	0.817	0.86	0.988	0.606
Compound_444	OCCN1CC1	0.056	0.136	0.176	0.099	0.404	0.37	0.012	0.839	0.106	0.339	0.192
Compound_445	O=C1CCSCC1	0.802	0.231	0.203	0.506	0.131	0.045	0.871	0.687	0.396	0.992	0.358
Compound_446	Nc1ccc(cn1)Cl	0.288	0.302	0.832	0.531	0.068	0.194	0.024	0.111	0.709	0.554	-0.0
Compound_447	CCC(=O)c1ccc[nH]1	0.161	0.187	0.272	0.458	0.189	0.621	0.003	0.086	0.186	0.207	0.707
Compound_448	CSc1ccccc1O	0.758	0.284	0.641	0.657	0.417	0.271	0.809	0.028	0.42	0.945	0.52
Compound_449	CCCc1ccccc1C	0.656	0.217	0.747	0.558	0.051	0.012	0.984	0.503	0.752	0.995	0.517
Compound_450	CCCc1cccc(c1)C	0.622	0.115	0.444	0.586	0.043	0.068	0.977	0.544	0.84	0.994	0.314
Compound_451	CCCc1ccc(cc1)C	0.713	0.115	0.408	0.571	0.06	0.072	0.995	0.552	0.814	0.994	0.256
Compound_452	BrCCC(C)C	0.876	0.069	0.783	0.652	0.133	0.014	0.986	0.987	0.299	0.988	0.888
Compound_453	COc1cc(/C=C/C(=O)C)ccc1O	0.874	0.328	0.797	0.801	0.5	0.143	0.669	0.846	0.82	0.863	0.526
Compound_454	NC(=O)CC(=O)N	0.191	0.075	0.007	0.209	0.018	0.026	0.167	0.015	0.541	0.053	0.422
Compound_455	CCCCCCCCCc1ccccc1	0.9	0.12	0.443	0.557	0.082	0.08	0.984	0.926	0.972	1.0	0.528
Compound_456	CCCCCCCOC(=O)c1ccc(cc1)O	0.857	0.27	0.893	0.711	0.905	0.935	0.413	0.333	0.958	0.598	0.603
Compound_457	N#Cc1c(Cl)nc(c(c1c1ccccc1)C#N)Cl	0.926	0.575	0.916	0.826	0.749	0.513	0.81	0.545	0.914	0.828	0.911
Compound_458	C=CCOC(=O)c1cccc(c1)C(=O)OCC=C	0.7	0.231	0.978	0.73	0.064	0.272	0.989	0.897	0.519	0.992	0.77
Compound_459	Brc1ccccn1	0.703	0.189	0.439	0.545	0.382	0.353	0.32	0.704	0.994	0.896	0.166
Compound_460	Cc1occc1C(c1ccco1)(S)S	0.477	0.55	0.186	0.437	0.111	0.343	0.96	0.129	0.706	0.996	0.992
Compound_461	OCCNC(C)C	0.009	0.086	0.005	0.172	0.01	0.003	0.0	0.041	0.053	0.005	0.072
Compound_462	CCC=CC	0.876	0.119	0.212	0.558	0.138	0.004	0.995	0.805	0.934	0.999	0.836
Compound_463	SCCCS	0.658	0.2	0.123	0.472	0.184	0.201	0.978	0.192	0.95	0.987	0.742
Compound_464	COCCN	0.11	0.085	0.184	0.419	0.011	0.006	0.003	0.029	0.284	0.016	0.268
Compound_465	C=COC=C	0.897	0.12	0.464	0.511	0.058	0.034	0.984	0.956	0.841	0.999	0.897
Compound_466	NC(=O)CCC(=O)N	0.124	0.022	0.024	0.208	0.02	0.005	0.1	0.014	0.511	0.012	0.195
Compound_467	NC(=O)NNC(=O)N	0.514	0.112	0.047	0.244	0.334	0.073	0.004	0.029	0.592	0.111	0.243
Compound_468	CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC	0.848	0.003	0.251	0.736	0.105	0.106	0.998	0.649	0.35	0.998	0.912
Compound_469	BrCCCCBr	0.892	0.058	0.292	0.624	0.172	0.056	0.992	0.953	0.779	1.0	0.953
Compound_470	ClCCCCCl	0.937	0.062	0.292	0.624	0.309	0.163	0.993	0.953	0.076	1.0	0.933
Compound_471	CCCCCS	0.773	0.076	0.113	0.556	0.097	0.112	0.996	0.494	0.96	0.995	0.661
Compound_472	CCCOC=O	0.756	0.049	0.397	0.546	0.044	0.101	0.996	0.208	0.715	0.735	0.807
Compound_473	CCCCCCS	0.843	0.06	0.113	0.556	0.103	0.15	0.997	0.494	0.979	0.997	0.664
Compound_474	CCCSCCC	0.618	0.059	0.308	0.539	0.172	0.025	0.995	0.268	0.535	1.0	0.856
Compound_475	CON(C(=O)Nc1ccc(cc1)Oc1ccc2c(c1)OC(CC2(C)C)(C)OC)C	0.611	0.793	0.83	0.666	0.964	0.941	0.858	0.758	0.685	0.115	0.692
Compound_476	N#CCC(=O)OC(C)(C)C	0.829	0.06	0.056	0.565	0.163	0.024	0.245	0.995	0.549	0.015	0.718
Compound_477	CCCCCCOC(=O)CCCC	0.722	0.003	0.251	0.736	0.071	0.03	0.991	0.649	0.549	0.998	0.912
Compound_478	O=CCCC(C)C	0.826	0.03	0.754	0.452	0.02	0.097	0.991	0.376	0.197	0.84	0.786
Compound_479	CCC/C=C/C(=O)C	0.92	0.082	0.251	0.625	0.145	0.013	0.935	0.536	0.965	0.999	0.902
Compound_480	CCCCCCCCC(=O)N	0.247	0.01	0.028	0.309	0.012	0.024	0.672	0.059	0.572	0.841	0.131
Compound_481	CCCCCCCCCN	0.321	0.023	0.057	0.403	0.031	0.069	0.003	0.033	0.773	0.955	0.223
Compound_482	CC(=O)c1ccncc1	0.513	0.152	0.531	0.515	0.005	0.035	0.004	0.014	0.575	0.299	0.303
Compound_483	Oc1cc(O)c(cc1C)O	0.898	0.187	0.87	0.577	0.485	0.049	0.312	0.995	0.79	0.903	0.134
Compound_484	CCCCOCCOCCCC	0.832	0.081	0.161	0.607	0.123	0.121	0.998	0.38	0.756	0.999	0.821
Compound_485	CCOC(=O)C1CCNCC1	0.046	0.131	0.061	0.466	0.013	0.007	0.001	0.012	0.219	0.069	0.03
Compound_486	CCCCCCc1ccccn1	0.228	0.288	0.386	0.561	0.087	0.469	0.009	0.966	0.956	0.637	0.326
Compound_487	CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC	0.321	0.065	0.037	0.451	0.062	0.384	0.412	0.146	0.902	0.937	0.214
Compound_488	OS(=O)(=O)CCCNC1CCCCC1	0.051	0.249	0.004	0.191	0.095	0.258	0.001	0.005	0.341	0.024	0.376
Compound_489	O=C1OCC(N1C(=O)C(Br)C)(C)C	0.168	0.373	0.353	0.684	0.557	0.262	0.873	0.992	0.321	0.346	0.483
Compound_490	BrCc1ccc(cc1)c1ccccc1C(=O)OC(C)(C)C	0.657	0.497	0.777	0.793	0.5	0.934	0.866	0.899	0.563	0.921	0.855
Compound_491	CCC(CO)(CO)CC	0.758	0.075	0.103	0.497	0.057	0.05	0.758	0.236	0.345	0.252	0.57
Compound_492	CCCC[P+](Cc1ccc(cc1Cl)Cl)(CCCC)CCCC	0.731	0.443	0.663	0.684	0.927	0.754	0.995	0.922	0.443	0.999	0.679
Compound_493	Nc1c(O)cc(c2c1cccc2)S(=O)(=O)O	0.654	0.328	0.991	0.523	0.626	0.659	0.795	0.911	0.461	0.199	0.77
Compound_494	COc1cc(CCP(=S)(OC)[O-])nc(n1)C(C)(C)C	0.578	0.55	0.571	0.558	0.661	0.531	0.066	0.762	0.163	0.333	0.401
Compound_495	CCOC(=O)[C@@]1(N)C[C@H]1C=C	0.077	0.322	0.142	0.57	0.168	0.02	0.805	0.967	0.305	0.075	0.5
Compound_496	Nc1ccc(c(c1)N(=O)=O)Nc1ccccc1C(=O)O	0.823	0.627	0.512	0.262	0.798	0.281	0.498	0.894	0.605	0.941	0.882
Compound_497	O=C(c1ccccc1C(=O)O)c1ccc(c(c1)N)Cl	0.6	0.548	0.381	0.433	0.714	0.499	0.993	0.28	0.511	0.515	0.902
Compound_498	ClCCc1cc2CC(=O)Nc2cc1Cl	0.768	0.502	0.939	0.587	0.796	0.587	0.996	0.979	0.906	0.841	0.462
Compound_499	Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.743	0.437	0.938	0.552	0.716	0.693	0.892	0.919	0.511	0.908	0.306
Compound_500	O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C(=O)O	0.372	0.303	0.893	0.313	0.457	0.547	0.152	0.157	0.404	0.004	0.273
Compound_501	CN(=O)(C)C	0.625	0.183	0.148	0.484	0.174	0.155	0.044	0.757	0.799	0.828	0.526
Compound_502	CCCCC(C(=O)O)(CC)C	0.641	0.054	0.137	0.197	0.101	0.016	0.808	0.431	0.107	0.867	0.51
Compound_503	Cc1cccc(c1[S-])C	0.69	0.289	0.808	0.558	0.115	0.203	0.988	0.474	0.855	0.995	0.779
Compound_504	OC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl	0.794	0.336	0.611	0.45	0.33	0.194	0.879	0.991	0.406	0.984	0.837
Compound_505	CCC/C=C/C(=O)O	0.569	0.04	0.113	0.317	0.518	0.028	0.993	0.607	0.853	0.658	0.397
Compound_506	SCCCCS	0.718	0.176	0.105	0.494	0.153	0.133	0.987	0.179	0.933	0.987	0.712
Compound_507	CON=C(c1csc(n1)N)C=O	0.296	0.38	0.806	0.512	0.063	0.59	0.354	0.832	0.609	0.31	0.595
Compound_508	SCCCCCCCCS	0.912	0.181	0.115	0.517	0.317	0.351	0.995	0.319	0.938	0.988	0.7
Compound_509	O=Cc1cccn1C	0.306	0.316	0.319	0.478	0.06	0.26	0.058	0.37	0.915	0.274	0.65
Compound_510	COc1ccc(cc1O)C	0.823	0.091	0.854	0.634	0.415	0.066	0.833	0.117	0.056	0.876	0.4
Compound_511	N#Cc1ccc(cc1)N(C)C	0.967	0.37	0.877	0.601	0.622	0.219	0.93	0.659	0.945	0.956	0.826
Compound_512	c1coc(c1)Cc1ccco1	0.523	0.428	0.746	0.514	0.108	0.536	0.925	0.982	0.441	0.765	0.968
Compound_513	CCOc1ccc(cc1)NC(=O)c1nc2c([nH]1)cccc2	0.283	0.743	1.001	0.729	0.626	0.713	0.077	0.535	0.33	0.722	0.918
Compound_514	CCN(c1ccc(cc1)C=O)CC	0.591	0.681	0.55	0.533	0.071	0.84	0.293	0.596	0.88	0.751	0.552
Compound_515	CCOc1ccc(cc1OC)C=O	0.374	0.134	0.519	0.613	0.221	0.321	0.401	0.266	0.27	0.748	0.636
Compound_516	CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCN	0.1	0.082	0.028	0.323	0.016	0.258	0.007	0.014	0.087	0.018	0.2
Compound_517	O=C1OC(=O)c2c1cc(cc2)C(=O)Cl	0.755	0.122	0.985	0.65	0.111	0.183	0.961	0.927	0.621	0.437	0.815
Compound_518	C/C=C/c1ccc2c(c1)OCO2	0.909	0.281	0.989	0.706	0.125	0.482	0.956	0.886	0.562	0.995	0.776
Compound_519	CCCCCCCCS(=O)C(Cc1ccc2c(c1)OCO2)C	0.777	0.442	0.96	0.521	0.275	0.614	0.941	0.921	0.383	1.0	0.553
Compound_520	CN(Cc1ccccc1O)C	0.2	0.237	0.39	0.314	0.021	0.172	0.01	0.948	0.413	0.08	0.011
Compound_521	Cc1ccc2c(c1)c1c(C)cccc1s2	0.802	0.695	0.969	0.575	0.523	0.512	0.988	0.986	0.943	0.994	0.107
Compound_522	O=C(c1ccccc1O)/C=C/c1ccccc1	0.895	0.734	0.916	0.796	0.594	0.814	0.975	0.932	0.57	0.958	0.904
Compound_523	ClC(=O)c1cccc(c1)N(=O)=O	0.987	0.188	0.865	0.752	0.173	0.199	0.999	0.985	0.618	0.997	0.861
Compound_524	OCCN(C(C)C)CCO	0.049	0.074	0.192	0.08	0.027	0.031	0.004	0.347	0.172	0.026	0.227
Compound_525	NNC(=O)C(=O)NC1CC(C)(C)NC(C1)(C)C	0.069	0.361	0.196	0.381	0.045	0.328	0.0	0.009	0.338	0.174	0.282
Compound_526	CCCCCCCCOC(=O)Cc1ccccc1	0.568	0.075	0.278	0.694	0.087	0.063	0.997	0.849	0.583	0.995	0.729
Compound_527	OC(CO)COCC=C	0.925	0.348	0.081	0.481	0.5	0.409	0.401	0.425	0.122	0.672	0.5
Compound_528	O=C(c1c(C)nn(c1Cl)C)Nc1cccc2c1C(C)OC2(C)C	0.458	0.793	0.103	0.565	0.5	0.624	0.929	0.915	0.786	0.897	0.713
Compound_529	O=C=Nc1cccc(c1)N=C=O	0.899	0.523	0.912	0.637	0.224	0.322	0.994	0.952	0.826	0.911	0.735
Compound_530	CCCCOCCOCC(O)C	0.692	0.138	0.033	0.584	0.134	0.163	0.77	0.199	0.427	0.898	0.596
Compound_531	CCC(C1=CC(=NNc2ccc(c(c2)Cl)Cl)C=C(C1=O)C(CC)C)C	0.923	0.611	0.923	0.713	0.56	0.896	0.976	0.995	0.483	0.983	0.797
Compound_532	COC(=O)c1ccccc1C(=O)c1ccc(cc1)OCCN1CCCCC1	0.403	0.577	0.029	0.472	0.41	0.098	0.157	0.063	0.428	0.249	0.128
Compound_533	CC(CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C)C	0.923	0.011	0.615	0.618	0.174	0.113	0.998	0.812	0.274	0.968	0.749
Compound_534	CCCCC(COP1Oc2c(Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)CC	0.652	0.588	0.259	0.559	0.72	0.673	0.362	0.318	0.851	0.999	0.773
Compound_535	C#CC(c1ccccc1)(O)C	0.471	0.206	0.39	0.528	0.083	0.37	0.679	0.239	0.414	0.71	0.456
Compound_536	NCCCCCCCC(C)C	0.321	0.034	0.304	0.375	0.025	0.042	0.003	0.014	0.187	0.062	0.057
Compound_537	CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl	0.439	0.571	0.007	0.377	0.629	0.711	0.756	0.016	0.615	0.015	0.275
Compound_538	O=C1c2ccccc2C(=O)c2c1ccc(c2Cl)C	0.814	0.665	0.598	0.671	0.719	0.86	0.852	0.697	0.7	0.944	0.995
Compound_539	CCCCCOC(OCCCCC)C	0.811	0.045	0.207	0.588	0.052	0.094	0.997	0.925	0.677	0.999	0.9
Compound_540	CC(OCCC(C)C)OCCC(C)C	0.785	0.043	0.7	0.53	0.049	0.059	0.993	0.273	0.062	0.97	0.772
Compound_541	Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.645	0.218	0.996	0.566	0.788	0.662	0.633	0.328	0.479	0.135	0.872
Compound_542	CC(=O)Oc1ccc(cc1)C(=O)C	0.763	0.095	0.721	0.672	0.421	0.556	0.831	0.42	0.574	0.201	0.127
Compound_543	CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	0.709	0.0	0.145	0.746	0.6	0.257	0.998	0.894	0.473	0.997	0.942
Compound_544	Cc1cc(OP(=O)([O-])[O-])c2c(c1OP(=O)([O-])[O-])cccc2	0.71	0.738	0.988	0.672	0.449	0.457	0.669	0.984	0.842	0.967	0.938
Compound_545	NC(=O)Nc1cccc(c1)C(F)(F)F	0.844	0.387	0.54	0.591	0.302	0.167	0.966	0.514	0.565	0.029	0.526
Compound_546	CCCCC(COC(=O)C=C)(C)C	0.973	0.024	0.277	0.79	0.775	0.571	0.994	0.999	0.936	1.0	0.892
Compound_547	CC(Nc1nc(N)nc(n1)C(F)(C)C)COc1cc(C)cc(c1)C	0.204	0.583	0.949	0.569	0.119	0.201	0.152	0.547	0.604	0.283	0.624
Compound_548	OC(=O)COP(=O)(O)O	0.364	0.11	0.008	0.129	0.067	0.075	0.053	0.035	0.165	0.008	0.141
Compound_549	Cc1ccccc1C(=O)c1ccccc1	0.865	0.524	0.686	0.564	0.098	0.275	0.513	0.467	0.561	0.99	0.945
Compound_550	CCc1ccccc1N1N=C(CC1=O)C	0.55	0.319	0.888	0.536	0.077	0.133	0.946	0.201	0.407	0.015	0.328
Compound_551	CCOCc1ccc(c(c1)OC)O	0.538	0.223	0.796	0.697	0.653	0.029	0.793	0.038	0.27	0.901	0.623
Compound_552	NCCCCCC(C)C	0.158	0.034	0.304	0.375	0.018	0.029	0.003	0.014	0.168	0.062	0.057
Compound_553	CCc1ncc(nc1)CC	0.411	0.437	0.513	0.397	0.144	0.066	0.019	0.723	0.887	0.044	0.612
Compound_554	CCOC(=O)C(=O)CC(=O)CC	0.645	0.006	0.457	0.621	0.024	0.173	0.995	0.18	0.305	0.786	0.913
Compound_555	NC1CCC(CC1)CC1CCC(CC1)NC(=O)O	0.136	0.335	0.021	0.213	0.156	0.683	0.02	0.028	0.43	0.066	0.07
Compound_556	CCCCOOC(=O)c1ccccc1	0.849	0.241	0.567	0.595	0.031	0.136	0.993	0.185	0.748	0.933	0.453
Compound_557	CCC1(CC2(CO2)c2cccc(c2)Cl)C(=O)c2c(C1=O)cccc2	0.669	0.668	0.9	0.546	0.954	0.935	0.716	0.601	0.425	0.641	0.998
Compound_558	CSCCC(=O)OCC	0.443	0.017	0.512	0.654	0.147	0.046	0.998	0.834	0.149	0.994	0.936
Compound_559	CCCCCOC(=O)c1ccco1	0.322	0.238	0.232	0.573	0.031	0.062	0.958	0.854	0.626	0.91	0.755
Compound_560	CCc1cnc(cn1)C	0.352	0.437	0.513	0.4	0.097	0.046	0.013	0.67	0.887	0.044	0.612
Compound_561	CCCCOC(=O)C(=C)Cl	0.985	0.065	0.167	0.787	0.454	0.083	1.0	0.995	0.857	0.994	0.941
Compound_562	CC(CC(OCC(C)C)OCC(C)C)C	0.697	0.056	0.389	0.489	0.049	0.059	0.993	0.517	0.538	0.998	0.823
Compound_563	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.684	0.3	0.993	0.594	0.934	0.695	0.779	0.89	0.491	0.051	0.722
Compound_564	Nc1nc(=O)c2c(n1)[nH][nH]n2	0.272	0.395	0.805	0.55	0.319	0.545	0.002	0.058	0.647	0.006	0.51
Compound_565	CCCCCCCC(=O)OOC(C)(C)C	0.959	0.036	0.126	0.574	0.078	0.035	0.908	0.96	0.276	0.99	0.766
Compound_566	CC1CC(C(=O)C1=O)C	0.912	0.184	0.111	0.488	0.016	0.043	0.902	0.16	0.161	0.688	0.588
Compound_567	CCCCOCCOC(=O)C(=C)C	0.983	0.175	0.077	0.747	0.54	0.079	0.995	0.884	0.844	1.0	0.915
Compound_568	CON=C(c1cccc(c1C(=O)OC)Oc1nc(OC)cc(n1)OC)C	0.49	0.651	0.9	0.578	0.464	0.579	0.6	0.05	0.317	0.187	0.523
Compound_569	Cc1sc(c(n1)C)C	0.684	0.532	0.711	0.571	0.101	0.499	0.948	0.859	0.899	0.905	0.716
Compound_570	CSCC(=O)CC	0.811	0.06	0.242	0.558	0.068	0.019	0.988	0.194	0.23	0.966	0.932
Compound_571	CC(CC(=O)OCc1ccco1)C	0.231	0.115	0.585	0.436	0.036	0.061	0.925	0.973	0.322	0.791	0.525
Compound_572	S(Cc1ccco1)Cc1ccco1	0.393	0.508	0.371	0.409	0.23	0.767	0.994	0.866	0.431	0.93	0.988
Compound_573	CC(=O)SCc1ccco1	0.4	0.236	0.262	0.435	0.087	0.521	0.93	0.961	0.341	0.739	0.866
Compound_574	COCc1ccco1	0.261	0.123	0.448	0.442	0.025	0.073	0.899	0.861	0.409	0.853	0.67
Compound_575	CSC(=O)c1ccco1	0.486	0.296	0.278	0.455	0.015	0.211	0.933	0.601	0.368	0.823	0.64
Compound_576	CC(=O)c1sccc1C	0.706	0.431	0.444	0.448	0.101	0.511	0.961	0.126	0.657	0.946	0.619
Compound_577	Cc1ccc(s1)C(=O)C	0.701	0.414	0.736	0.562	0.129	0.479	0.984	0.854	0.664	0.958	0.459
Compound_578	CCC(=O)c1cccs1	0.69	0.383	0.253	0.488	0.156	0.606	0.985	0.901	0.353	0.95	0.556
Compound_579	OCCNc1ccccc1C	0.217	0.351	0.892	0.386	0.044	0.017	0.008	0.272	0.229	0.007	0.331
Compound_580	Cc1ccccc1S	0.819	0.286	0.828	0.657	0.159	0.254	0.991	0.965	0.822	0.999	0.479
Compound_581	CC(CC(=O)C(=O)C)C	0.914	0.034	0.436	0.491	0.021	0.007	0.946	0.874	0.194	0.763	0.875
Compound_582	Nc1ccccc1S	0.826	0.326	0.98	0.599	0.437	0.239	0.977	0.986	0.933	0.988	0.871
Compound_583	Clc1cc(Cl)c(cc1O)O	0.953	0.237	0.486	0.558	0.393	0.158	0.888	0.986	0.951	0.944	0.824
Compound_584	OC(=O)COCCOCCOCC(=O)O	0.481	0.046	0.018	0.249	0.076	0.183	0.139	0.213	0.239	0.65	0.627
Compound_585	CCc1cnccn1	0.205	0.4	0.491	0.394	0.133	0.056	0.013	0.304	0.887	0.048	0.656
Compound_586	CCc1cncc(n1)C	0.198	0.427	0.513	0.443	0.097	0.046	0.013	0.265	0.887	0.04	0.631
Compound_587	CC(Cc1nccnc1C)C	0.158	0.563	0.324	0.443	0.104	0.226	0.013	0.4	0.719	0.048	0.311
Compound_588	N#CC(C(C)(C)C)C(=O)N[C@@H](c1ccc(cc1Cl)Cl)C	0.365	0.356	0.232	0.395	0.49	0.174	0.016	0.788	0.448	0.931	0.578
Compound_589	NC(=O)c1cccc(c1O)C	0.272	0.371	0.042	0.3	0.035	0.414	0.428	0.002	0.671	0.01	0.098
Compound_590	NC(=O)Nc1ccc(cc1)Cl	0.891	0.246	0.731	0.612	0.338	0.476	0.965	0.089	0.705	0.281	0.366
Compound_591	N#CCc1ccc(cc1)Cl	0.848	0.179	0.522	0.621	0.626	0.304	0.997	0.719	0.815	0.938	0.733
Compound_592	COCNC(=O)NCOC	0.154	0.083	0.309	0.284	0.149	0.017	0.002	0.286	0.715	0.016	0.281
Compound_593	CSCC(=O)C	0.726	0.093	0.485	0.558	0.079	0.025	0.988	0.138	0.511	0.934	0.887
Compound_594	Oc1ccc(c(c1)C)N(C)C	0.688	0.359	0.731	0.643	0.562	0.17	0.207	0.767	0.773	0.691	0.58
Compound_595	CCc1cc(O)ccc1Cl	0.773	0.157	0.746	0.667	0.67	0.141	0.793	0.863	0.726	0.987	0.643
Compound_596	CC(Cc1cccnc1)C	0.117	0.193	0.302	0.508	0.017	0.218	0.003	0.032	0.53	0.23	0.078
Compound_597	CSSc1ccccc1	0.923	0.352	0.808	0.533	0.382	0.656	0.998	0.822	0.75	0.998	0.614
Compound_598	O=c1cccc[nH]1	0.312	0.266	0.215	0.421	0.343	0.141	0.355	0.007	0.895	0.407	0.5
Compound_599	CCCC(=O)c1cc(O)c(cc1O)O	0.964	0.208	0.611	0.563	0.699	0.588	0.447	0.781	0.336	0.942	0.101
Compound_600	Clc1cc2nc(n(c2cc1Cl)C(=O)Oc1ccccc1)C(F)(F)F	0.488	0.508	0.943	0.711	0.725	0.726	0.125	0.943	0.842	0.865	0.812
Compound_601	CCCCCCCCOC(=O)CC	0.924	0.003	0.272	0.763	0.117	0.04	0.998	0.904	0.359	0.998	0.912
Compound_602	CCCCOCCOP(=O)(O)O	0.831	0.067	0.024	0.393	0.078	0.076	0.973	0.007	0.681	0.772	0.313
Compound_603	C1CCCOC1	0.825	0.084	0.179	0.559	0.026	0.079	0.98	0.818	0.699	0.992	0.571
Compound_604	CCCCC/C=C/C(=O)C	0.975	0.051	0.271	0.626	0.332	0.057	0.887	0.636	0.979	1.0	0.929
Compound_605	CCCCCCCCCCCCCCCCCNCCCN	0.264	0.096	0.019	0.43	0.029	0.301	0.261	0.088	0.624	0.865	0.2
Compound_606	O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.94	0.588	0.732	0.644	0.905	0.651	0.966	0.933	0.345	0.998	0.904
Compound_607	CCCCCC(=O)c1ccco1	0.505	0.253	0.253	0.539	0.003	0.084	0.993	0.949	0.417	0.973	0.83
Compound_608	CSCc1ccco1	0.516	0.237	0.448	0.442	0.05	0.461	0.935	0.861	0.403	0.95	0.77
Compound_609	C=CCCCCCCCC(=O)O	0.863	0.146	0.128	0.106	0.488	0.02	0.911	0.073	0.028	0.825	0.347
Compound_610	COC(=O)C(Cc1ccc(cc1)Cl)Cl	0.885	0.178	0.669	0.689	0.615	0.247	0.998	0.978	0.71	0.862	0.127
Compound_611	CC1=CCC(CC1)C(OC(=O)c1ccccc1N)(C)C	0.648	0.598	0.643	0.539	0.41	0.74	0.617	0.533	0.58	0.857	0.682
Compound_612	Cc1ccc(c(c1)C(=O)C)O	0.725	0.198	0.868	0.685	0.321	0.913	0.154	0.429	0.737	0.589	0.213
Compound_613	CCCCCCCCCCCCCCCCCO	0.928	0.03	0.113	0.556	0.093	0.229	0.987	0.494	0.204	0.901	0.571
Compound_614	O=C1C=C/C(=C(\c2ccc(c3c2cccc3)O)/c2ccccc2)/c2c1cccc2	0.791	0.719	0.929	0.665	0.99	0.997	0.473	0.989	0.901	0.982	0.998
Compound_615	CCCCc1cccs1	0.634	0.43	0.366	0.536	0.247	0.651	1.0	0.929	0.792	0.996	0.452
Compound_616	BrCCOCc1ccccc1	0.432	0.193	0.791	0.687	0.112	0.49	0.999	0.854	0.661	0.998	0.907
Compound_617	CCCCCCCCCCCCSCCO	0.753	0.094	0.069	0.611	0.365	0.16	0.963	0.889	0.425	0.958	0.678
Compound_618	COc1cccc(c1C(=O)O)OC	0.244	0.167	0.21	0.253	0.379	0.037	0.366	0.025	0.592	0.082	0.093
Compound_619	CN(C#N)C	0.618	0.234	0.027	0.23	0.188	0.049	0.019	0.963	0.875	0.89	0.59
Compound_620	C=CCOCC(COCC=C)(COCC=C)CO	0.934	0.114	0.148	0.583	0.629	0.706	0.486	0.969	0.135	0.876	0.915
Compound_621	CCOC(=O)P(=O)(OCC)OCC	0.685	0.078	0.458	0.62	0.146	0.055	0.9	0.264	0.482	0.966	0.506
Compound_622	O=N(=O)c1cc(C(=O)N)c(c(c1)N(=O)=O)C	0.921	0.208	0.28	0.41	0.091	0.089	0.832	0.02	0.058	0.745	0.102
Compound_623	N#CNC(=Nc1ccc(cc1)Cl)N	0.505	0.393	0.395	0.399	0.403	0.569	0.669	0.707	0.727	0.13	0.224
Compound_624	Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl	0.91	0.724	0.926	0.804	0.436	0.863	0.972	0.985	0.824	0.996	0.997
Compound_625	COC(=O)CCC(=O)Cl	0.794	0.037	0.274	0.699	0.081	0.086	1.0	0.996	0.492	0.435	0.907
Compound_626	CCCCC#CCCO	0.602	0.135	0.113	0.525	0.071	0.866	0.973	0.554	0.389	0.946	0.625
Compound_627	OCCNc1cccc(c1C)NCCO	0.205	0.374	0.82	0.392	0.088	0.033	0.001	0.312	0.146	0.001	0.24
Compound_628	Oc1ccccc1S(=O)(=O)c1ccccc1O	0.433	0.588	0.597	0.693	0.574	0.392	0.576	0.699	0.627	0.84	0.391
Compound_629	CC1(C)CCC(O1)(C)C	0.884	0.226	0.044	0.499	0.048	0.061	0.819	0.699	0.565	0.914	0.85
Compound_630	CCOc1ccc(cc1)NC(=O)N	0.471	0.298	0.887	0.549	0.599	0.397	0.136	0.01	0.287	0.004	0.214
Compound_631	CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)O	0.962	0.103	0.097	0.727	0.446	0.157	0.982	0.938	0.488	0.924	0.404
Compound_632	COCc1ccc(cc1)OC	0.611	0.129	0.825	0.69	0.295	0.194	0.968	0.021	0.657	0.832	0.22
Compound_633	ClC(=O)N1CCOCC1	0.175	0.197	0.18	0.645	0.031	0.083	0.041	0.987	0.389	0.95	0.536
Compound_634	CCc1ccc(cc1)OC	0.73	0.088	0.727	0.709	0.126	0.61	0.921	0.088	0.698	0.961	0.368
Compound_635	CCCc1[nH]c2c(n1)cc(cc2C)c1nc2c(n1C)cccc2	0.36	0.656	0.868	0.538	0.46	0.77	0.96	0.775	0.427	0.299	0.283
Compound_636	CCCCCCCCCCCCCCCCCCCCCCNCCCN	0.264	0.096	0.019	0.43	0.029	0.301	0.261	0.088	0.624	0.865	0.2
Compound_637	N#CCc1cccc(c1)Cl	0.804	0.179	0.658	0.651	0.597	0.194	0.999	0.813	0.631	0.938	0.733
Compound_638	O=C1c2ccccc2SCc2c1cccc2	0.416	0.647	0.864	0.677	0.687	0.525	0.986	0.949	0.427	0.994	0.778
Compound_639	CSC(=O)C	0.733	0.147	0.313	0.528	0.039	0.017	0.955	0.916	0.377	0.974	0.845
Compound_640	CCCCCCCCCCCCN1CCOCC1	0.583	0.28	0.052	0.093	0.036	0.505	0.767	0.522	0.474	0.637	0.144
Compound_641	CCCCC(=O)OC1CCCCC1	0.722	0.171	0.104	0.58	0.089	0.033	0.978	0.13	0.343	0.997	0.316
Compound_642	CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C	0.952	0.718	0.992	0.606	0.905	0.935	0.998	0.143	0.502	0.367	0.918
Compound_643	C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)(C)C	0.699	0.646	0.32	0.628	0.905	0.213	0.786	0.998	0.34	0.999	0.973
Compound_644	CCOC(=O)C1(CC1)C(=O)OCC	0.777	0.131	0.231	0.582	0.208	0.086	0.915	0.431	0.372	0.796	0.944
Compound_645	OCN1CCNC1=O	0.03	0.275	0.009	0.286	0.021	0.012	0.0	0.052	0.345	0.003	0.188
Compound_646	CCc1nccs1	0.547	0.489	0.54	0.43	0.146	0.629	0.834	0.947	0.895	0.613	0.747
Compound_647	CCc1scc(n1)C	0.542	0.497	0.702	0.498	0.142	0.61	0.962	0.952	0.816	0.468	0.765
Compound_648	CCOc1nccs1	0.604	0.38	0.46	0.53	0.096	0.577	0.74	0.114	0.49	0.853	0.791
Compound_649	COC(=O)c1ccc(cc1)C=O	0.704	0.121	0.557	0.553	0.046	0.336	0.991	0.005	0.923	0.229	0.234
Compound_650	CCCCCCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.893	0.699	0.262	0.612	0.533	0.682	0.866	0.92	0.494	0.984	0.647
Compound_651	CCc1ncc(s1)CC	0.606	0.475	0.603	0.474	0.094	0.468	0.479	0.466	0.895	0.824	0.733
Compound_652	C=CCCCOC(=O)C	0.842	0.016	0.216	0.751	0.29	0.016	0.999	0.996	0.586	0.965	0.891
Compound_653	CCCC/C=C/CC(=O)O	0.691	0.023	0.063	0.12	0.382	0.009	0.992	0.258	0.466	0.995	0.506
Compound_654	Cc1ccc(cc1)Oc1ccc(cc1)C	0.872	0.653	0.855	0.609	0.457	0.888	0.82	0.353	0.77	0.978	0.811
Compound_655	CCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCC	0.932	0.003	0.251	0.736	0.082	0.114	0.998	0.649	0.297	0.998	0.912
Compound_656	CN(Cc1cccc(c1O)CN(C)C)C	0.133	0.312	0.04	0.222	0.015	0.273	0.002	0.813	0.421	0.13	0.045
Compound_657	N#Cc1ccc(cc1)c1ccc(cc1)C#N	0.993	0.701	0.789	0.79	0.673	0.138	0.996	0.785	0.706	0.968	0.982
Compound_658	Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O	0.468	0.771	0.937	0.641	0.898	0.85	0.95	0.181	0.576	0.206	0.465
Compound_659	CCCCOCN1C(=O)N(C2C1N(COCCCC)C(=O)N2COCCCC)COCCCC	0.239	0.545	0.048	0.553	0.133	0.471	0.321	0.084	0.462	0.94	0.743
Compound_660	Cc1nccnc1CCCC	0.169	0.564	0.37	0.505	0.146	0.256	0.016	0.518	0.938	0.065	0.573
Compound_661	CCCCCC(OC)OC	0.864	0.042	0.286	0.546	0.039	0.085	0.997	0.978	0.592	0.977	0.838
Compound_662	Clc1nc(Cl)ccc1N(=O)=O	0.77	0.289	0.689	0.514	0.52	0.204	0.981	0.995	0.943	0.985	0.876
Compound_663	CCN(c1nc(=S)[nH]c(=S)[nH]1)CC	0.191	0.408	0.071	0.365	0.035	0.453	0.005	0.054	0.773	0.806	0.443
Compound_664	OC(=O)CC(C(=O)O)Cl	0.605	0.053	0.047	0.42	0.184	0.03	0.918	0.986	0.511	0.02	0.41
Compound_665	O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C	0.984	1.0	0.019	0.828	0.941	0.938	0.102	0.581	0.06	0.996	0.168
Compound_666	CCOC(=O)OC(=O)OCC	0.804	0.041	0.741	0.548	0.043	0.027	0.9	0.18	0.459	0.694	0.399
Compound_667	CSCSC	0.807	0.09	0.407	0.495	0.549	0.364	0.956	0.746	0.766	0.996	0.81
Compound_668	CCCCn1cnnc1	0.377	0.535	0.236	0.527	0.024	0.34	0.018	0.923	0.938	0.091	0.311
Compound_669	CCC(=O)C=C	0.932	0.109	0.339	0.635	0.163	0.015	0.968	0.954	0.257	0.999	0.903
Compound_670	CCCC(=O)C=C	0.933	0.092	0.339	0.652	0.155	0.014	0.965	0.913	0.715	0.999	0.871
Compound_671	O=CC(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)C	0.993	0.189	0.946	0.723	0.531	0.937	0.999	0.988	0.974	0.999	0.789
Compound_672	c1cc(cc(c1)Oc1ccc(cc1)Oc1ccccc1)Oc1ccc(cc1)Oc1ccccc1	0.946	0.755	0.932	0.602	0.995	0.9	0.998	0.798	0.556	0.841	0.892
Compound_673	CCCCCCCS	0.873	0.06	0.113	0.556	0.129	0.165	0.997	0.494	0.981	0.997	0.664
Compound_674	CCC1CCCC1	0.969	0.175	0.294	0.505	0.053	0.026	0.983	0.845	0.747	1.0	0.855
Compound_675	C=CC(=O)OCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.782	0.451	0.978	0.818	0.981	0.91	0.991	0.969	0.801	0.952	0.549
Compound_676	CCCCCCCCCCCCCCOC(=O)CCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.449	0.998	0.912
Compound_677	C=CCCCCCCC=C	0.99	0.108	0.335	0.626	0.531	0.053	0.997	0.942	0.394	1.0	0.875
Compound_678	N#CCCOCCC#N	0.869	0.191	0.119	0.516	0.138	0.095	0.954	0.808	0.63	0.98	0.903
Compound_679	CC(OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C)C	0.69	0.194	0.16	0.449	0.241	0.172	0.996	0.788	0.846	0.429	0.685
Compound_680	CSCCCOC(=O)C	0.424	0.021	0.242	0.62	0.168	0.061	0.998	0.741	0.652	0.528	0.847
Compound_681	CCCC(=O)OCCCSC	0.406	0.017	0.325	0.678	0.237	0.054	0.997	0.705	0.393	0.994	0.936
Compound_682	CSCCC(OCC)OCC	0.398	0.076	0.483	0.507	0.16	0.15	0.998	0.729	0.197	0.994	0.934
Compound_683	CSCC(=O)OC	0.654	0.031	0.378	0.517	0.075	0.016	0.98	0.979	0.501	0.425	0.816
Compound_684	CCCC/C=C/C(=O)C	0.95	0.057	0.271	0.626	0.247	0.033	0.969	0.636	0.983	0.999	0.916
Compound_685	CCCCCCCCCCCc1[nH]ccn1	0.536	0.511	0.351	0.523	0.5	0.828	0.004	0.52	0.71	0.677	0.321
Compound_686	CCCC(=O)OC/C=C/C=C/C	0.925	0.016	0.575	0.64	0.572	0.081	0.997	0.995	0.524	1.0	0.923
Compound_687	CCN(C(=O)c1ccccc1)CC	0.21	0.363	0.365	0.527	-0.0	0.333	0.031	0.098	0.231	0.654	0.082
Compound_688	CCc1ccc(o1)C	0.429	0.149	0.702	0.498	0.014	0.1	0.776	0.952	0.802	0.986	0.876
Compound_689	CC(ON(=O)=O)C	0.791	0.103	0.349	0.393	0.04	0.045	0.986	0.762	0.876	0.974	0.5
Compound_690	CC(COC(=O)COc1ccc(cc1Cl)Cl)C	0.18	0.154	0.696	0.755	0.13	0.122	0.695	0.918	0.45	0.993	0.131
Compound_691	ClC(=O)OCCOCCOCCOC(=O)Cl	0.852	0.073	0.337	0.591	0.311	0.223	0.867	0.97	0.867	0.998	0.963
Compound_692	CCCCOC(=O)c1cc(ccc1C(=O)OCCCC)C(=O)OCCCC	0.838	0.11	0.879	0.633	0.122	0.121	0.976	0.036	0.663	0.693	0.644
Compound_693	CN(CCC(=O)N(C)C)C	0.233	0.089	0.003	0.163	0.007	0.008	0.006	0.04	0.393	0.008	0.193
Compound_694	CCCCCCCCCCCCCCNCCCCCCCCCCCCCC	0.321	0.065	0.037	0.451	0.036	0.343	0.412	0.146	0.902	0.937	0.214
Compound_695	CCCCCCCCCCCCCN(C)C	0.94	0.231	0.003	0.11	0.038	0.697	0.073	0.45	0.934	0.444	0.428
Compound_696	CC(=O)OCc1ccccc1C	0.638	0.142	0.659	0.57	0.09	0.021	0.991	0.861	0.735	0.576	0.408
Compound_697	NCC(=O)OCc1ccccc1	0.095	0.249	0.07	0.414	0.038	0.026	0.008	0.008	0.329	0.046	0.073
Compound_698	Nc1c(OCCOc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.411	0.765	0.999	0.762	0.974	0.896	0.993	0.925	0.669	0.59	0.973
Compound_699	C1CCC(CC1)OOC1CCCCC1	0.942	0.32	0.119	0.453	0.233	0.181	0.977	0.909	0.56	0.996	0.695
Compound_700	Cc1ncsc1C=C	0.652	0.551	0.451	0.475	0.067	0.647	0.883	0.5	0.874	0.819	0.753
Compound_701	OC(=O)C1CC1	0.364	0.115	0.067	0.176	0.095	0.009	0.927	0.392	0.268	0.092	0.264
Compound_702	CCOc1ccccc1OC	0.614	0.092	0.829	0.583	0.224	0.069	0.942	0.03	0.404	0.965	0.683
Compound_703	CCCSSSC	0.767	0.077	0.453	0.543	0.102	0.044	0.996	0.619	0.705	0.999	0.78
Compound_704	CCCc1nccs1	0.383	0.513	0.366	0.487	0.155	0.673	0.761	0.823	0.895	0.515	0.761
Compound_705	Oc1c(C)cccc1N	0.43	0.504	0.902	0.497	0.091	0.077	0.954	0.968	0.786	0.593	0.918
Compound_706	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC	0.964	0.009	0.461	0.741	0.566	0.132	0.999	0.969	0.416	1.0	0.942
Compound_707	C1CCC2(CC1)OCCO2	0.874	0.299	0.2	0.458	0.154	0.454	0.995	0.728	0.357	0.979	0.743
Compound_708	OC(=O)c1cccnc1Nc1cccc(c1C)Cl	0.273	0.865	0.782	0.699	0.516	0.898	0.245	0.085	0.564	0.134	0.087
Compound_709	CSc1ccc(cc1)C(=O)C	0.865	0.279	0.823	0.688	0.299	0.342	0.959	0.034	0.245	0.92	0.507
Compound_710	CCCCOC(=O)c1ccccc1C(=O)OCC(C)C	0.882	0.119	0.265	0.59	0.103	0.048	0.988	0.026	0.517	0.636	0.584
Compound_711	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O	0.763	0.763	0.232	0.564	0.85	0.662	0.296	0.69	0.697	0.076	0.523
Compound_712	CCc1cscc1	0.865	0.405	0.523	0.549	0.134	0.364	0.996	0.033	0.828	0.997	0.493
Compound_713	CCCCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.135	0.042	0.983	0.905	1.012	1.0	0.5
Compound_714	CCCCCCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.179	0.188	0.999	0.905	1.012	1.0	0.5
Compound_715	Cc1cc(C)c(c(c1)Br)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1c(C)cc(cc1Br)C	0.563	0.759	0.976	0.681	0.661	0.614	0.999	0.972	0.821	0.987	0.963
Compound_716	COC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)c1nc2c(o1)ccc(c2)C	0.357	0.763	0.999	0.78	0.789	0.645	0.98	0.822	0.949	0.656	0.863
Compound_717	CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC	0.964	0.054	0.346	0.604	0.137	0.108	0.999	0.849	0.73	0.997	0.686
Compound_718	CNc1ccc(cc1)Cc1ccc(cc1)NC	0.848	0.577	0.97	0.49	0.412	0.881	0.204	0.925	0.828	0.946	0.915
Compound_719	Cc1ccc2c(c1)NC(C=C2C)(C)C	0.336	0.542	0.959	0.419	0.179	0.392	0.345	0.93	0.602	0.868	0.808
Compound_720	CCCc1cnccn1	0.191	0.329	0.37	0.456	0.111	0.082	0.013	0.172	0.886	0.027	0.591
Compound_721	CCc1nc(C)cnc1CC	0.173	0.55	0.513	0.407	0.128	0.132	0.019	0.67	0.887	0.192	0.546
Compound_722	Cc1cc(C(c2ccccc2)C)c(c(c1)C(c1ccccc1)C)O	0.75	0.547	0.57	0.576	0.944	0.997	0.032	0.718	0.733	0.995	0.88
Compound_723	CCCC(=O)C(=O)O	0.37	0.03	0.055	0.217	0.017	0.006	0.9	0.125	0.013	0.085	0.079
Compound_724	CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.838	0.277	0.744	0.647	0.687	0.819	0.999	0.091	0.655	0.994	0.319
Compound_725	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)OC	0.807	0.697	0.639	0.671	0.726	0.992	0.963	0.115	0.679	0.024	0.854
Compound_726	CCCCC(=O)OC(C)C	0.689	0.018	0.232	0.583	0.076	0.015	0.984	0.133	0.533	0.807	0.734
Compound_727	Clc1cc(Cl)cc(c1Oc1ccc(cc1)N(=O)=O)Cl	0.997	0.806	0.937	0.749	0.593	0.804	0.975	0.996	0.386	0.999	0.988
Compound_728	CCCCCCCCCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.543	0.121	1.0	0.987	0.703	1.0	0.856
Compound_729	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.543	0.121	1.0	0.987	0.703	1.0	0.856
Compound_730	O=C(N(C)C)NC1CC2CC1C1C2CCC1	0.159	0.363	0.091	0.366	0.291	0.561	0.002	0.171	0.42	0.167	0.046
Compound_731	CC(=O)[C@@]1(C)CCC2=C([C@H]1C)C(C)(C)CCC2	0.988	0.605	0.458	0.572	0.448	0.415	0.057	0.518	0.511	1.0	0.444
Compound_732	OCCCSCC	0.395	0.112	0.265	0.509	0.144	0.043	0.963	0.086	0.214	0.981	0.686
Compound_733	CCCCCCCCCCCCCCC(=O)C	0.979	0.019	0.255	0.548	0.062	0.095	1.0	0.639	0.588	1.0	0.929
Compound_734	COc1ccccc1OCC(=O)O	0.189	0.113	0.169	0.242	0.124	0.013	0.366	0.012	0.253	0.43	0.091
Compound_735	CCCCCCc1cccs1	0.784	0.389	0.366	0.55	0.284	0.688	1.0	0.972	0.814	1.0	0.556
Compound_736	CCCCCCCCC(OC)OC	0.958	0.041	0.286	0.546	0.055	0.078	0.997	0.978	0.817	0.996	0.881
Compound_737	CC(SCc1ccco1)C	0.364	0.229	0.344	0.416	0.099	0.584	0.952	0.907	0.389	0.922	0.836
Compound_738	CC(=O)N1CCCCCC1=O	0.57	0.343	0.236	0.438	0.095	0.23	0.032	0.076	0.419	0.845	0.446
Compound_739	OCCOCCOCC(C)C	0.592	0.122	0.032	0.479	0.133	0.192	0.872	0.144	0.266	0.651	0.347
Compound_740	OCCSSCCO	0.587	0.07	0.103	0.451	0.108	0.098	0.781	0.722	0.331	0.593	0.743
Compound_741	Cc1cccc(c1)S(=O)(=O)N	0.169	0.276	0.01	0.116	0.024	0.454	0.407	0.003	0.41	0.117	0.11
Compound_742	CCOC(=O)CNC(=O)C	0.033	0.082	0.281	0.294	0.031	0.001	0.001	0.027	0.339	0.155	0.231
Compound_743	CCCCNS(=O)(=O)c1ccc(cc1)C	0.192	0.373	0.018	0.122	0.117	0.098	0.006	0.029	0.439	0.037	0.073
Compound_744	CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Sc1ccccc1	0.38	0.576	0.189	0.515	0.369	0.705	0.061	0.325	0.488	0.387	0.565
Compound_745	CCCCC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC	0.52	0.253	0.452	0.775	0.51	0.179	0.942	0.986	0.485	0.999	0.616
Compound_746	O=C1COC(=C1O)C	0.744	0.326	0.075	0.486	0.014	0.08	0.842	0.028	0.553	0.479	0.347
Compound_747	ClCc1c(C)cc(cc1C)C(C)(C)C	0.657	0.221	0.812	0.689	0.335	0.394	0.951	0.926	1.018	0.984	0.599
Compound_748	Clc1ccc(c(c1)C)Cl	0.838	0.076	0.862	0.678	0.368	0.235	0.991	0.432	0.864	0.999	0.141
Compound_749	OC1CCCCC1Oc1ccc(cc1)C(C)(C)C	0.542	0.498	0.053	0.552	0.826	0.922	0.846	0.368	0.623	0.777	0.291
Compound_750	N#C[N-]C(=C(C#N)C#N)N	0.529	0.386	0.098	0.479	0.458	0.024	0.084	0.354	0.688	0.782	0.613
Compound_751	Clc1cc(Cc2ccccc2)c(c(c1)Cl)O	0.765	0.571	0.616	0.619	0.669	0.539	0.596	0.981	0.851	0.985	0.939
Compound_752	CCOC(=O)CCC=C	0.756	0.039	0.738	0.749	0.234	0.008	0.999	0.997	0.093	1.0	0.949
Compound_753	OC(=O)c1cccc(c1C)N(=O)=O	0.752	0.142	0.179	0.385	0.207	0.095	0.987	0.952	0.409	0.937	0.757
Compound_754	CCCCCCC(=C)CCCCCC	0.99	0.101	0.484	0.586	0.194	0.008	0.989	0.994	0.987	1.0	0.975
Compound_755	Cc1cccc(c1)Oc1cccc(c1)C	0.782	0.653	0.882	0.592	0.342	0.198	0.919	0.404	0.594	0.978	0.811
Compound_756	O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C	0.959	0.073	0.247	0.653	0.473	0.09	0.989	0.917	0.925	0.994	0.939
Compound_757	CC1=CCCC(C1=O)(C)C	0.96	0.268	0.755	0.636	0.143	0.072	0.379	0.917	0.656	0.998	0.729
Compound_758	CC(COC(=O)c1ccccc1)OCC(OC(=O)c1ccccc1)C	0.437	0.535	0.895	0.635	0.303	0.537	0.935	0.036	0.693	0.914	0.798
Compound_759	C=CC(=O)OCC(CN(C)C)(C)C	0.351	0.112	0.014	0.356	0.591	0.499	0.016	0.966	0.7	0.291	0.441
Compound_760	CCOC(=O)CCc1ccccc1	0.719	0.079	0.786	0.686	0.055	0.035	0.998	0.898	0.17	0.991	0.746
Compound_761	Cc1ccc2c(c1)CC=C2	0.801	0.343	0.974	0.676	0.113	0.02	0.967	0.906	0.999	0.997	0.708
Compound_762	CC(c1ccc2c(c1)cccc2)C	0.856	0.492	0.829	0.635	0.112	0.088	0.834	0.917	0.894	0.995	0.916
Compound_763	CCCCCCCCC=CCCCCCCCC(=O)OCCCCCC	0.964	0.009	0.461	0.741	0.438	0.112	0.999	0.969	0.62	1.0	0.942
Compound_764	BrCC(OCC)OCC	0.803	0.074	0.709	0.535	0.082	0.077	0.978	0.985	0.391	0.999	0.964
Compound_765	ClC1(Cl)Oc2c(O1)cccc2	0.9	0.39	0.826	0.715	0.296	0.377	0.813	0.875	0.434	0.991	0.783
Compound_766	CCSSC	0.831	0.126	0.398	0.532	0.107	0.06	0.948	0.677	0.369	0.999	0.825
Compound_767	Clc1ccc(cc1Cl)n1oc(=O)n(c1=O)C	0.811	0.493	0.118	0.523	0.251	0.674	0.491	0.444	0.52	0.751	0.702
Compound_768	C=Cc1cc(C)ccc1C	0.932	0.212	0.833	0.594	0.042	0.02	0.967	0.922	0.875	0.994	0.416
Compound_769	C=Cc1c(C)cccc1C	0.917	0.212	0.649	0.622	0.041	0.015	0.952	0.946	0.884	0.994	0.416
Compound_770	O=CC1CCCCC1	0.928	0.107	0.277	0.488	0.032	0.27	0.987	0.79	0.772	0.999	0.601
Compound_771	SCc1ccccn1	0.298	0.274	0.09	0.469	0.109	0.471	0.322	0.886	0.951	0.055	0.776
Compound_772	COC(=O)CCCc1ccccc1	0.573	0.11	0.374	0.584	0.046	0.016	0.998	0.83	0.39	0.094	0.196
Compound_773	COc1cc(C)cc(c1C)C	0.474	0.081	0.93	0.622	0.037	0.049	0.468	0.045	0.975	0.987	0.625
Compound_774	CCC(=O)OC(C)(C)C	0.689	0.018	0.122	0.603	0.047	0.008	0.718	0.984	0.227	0.84	0.816
Compound_775	O=C1C[C@@H](C)[C@]2([C@H](C1)CC[C@H](C2)C(=C)C)C	0.98	0.659	0.159	0.523	0.37	0.038	0.054	0.98	0.412	1.0	0.914
Compound_776	Brc1ccc(cc1)Oc1ccc(cc1)Br	0.983	0.765	0.861	0.713	0.624	0.644	0.997	0.817	0.673	0.997	0.981
Compound_777	Brc1ccccc1c1ccccc1	0.996	0.386	0.944	0.794	0.093	0.746	0.997	0.208	0.884	0.99	0.728
Compound_778	O=C1c2cccc(c2C=CC1=N#N)S(=O)(=O)O	0.682	0.507	0.871	0.519	0.394	0.644	0.621	0.447	0.397	0.242	0.121
Compound_779	CSCCCCO	0.425	0.163	0.095	0.514	0.078	0.043	0.969	0.425	0.27	0.465	0.578
Compound_780	CCCCc1ccc(cc1)C(=O)[O-]	0.69	0.136	0.373	0.336	0.061	0.111	0.992	0.398	0.841	0.669	0.436
Compound_781	Cc1oc(c(n1)C)C	0.531	0.281	0.711	0.571	0.254	0.446	0.397	0.859	0.932	0.865	0.78
Compound_782	CCC=CCCCCCCCCCCOC(=O)C	0.984	0.013	0.157	0.697	0.629	0.098	0.999	0.985	0.889	1.0	0.962
Compound_783	N#CC[N+]1(C)CCOCC1	0.119	0.375	0.03	0.524	0.024	0.008	0.004	0.272	0.279	0.005	0.405
Compound_784	CC(C1=NCCN1)(N=NC(C1=NCCN1)(C)C)C	0.035	0.338	0.015	0.214	0.03	0.568	-0.0	0.003	0.401	0.024	0.199
Compound_785	CC(C/C=C/C(=O)C)C	0.92	0.056	0.68	0.617	0.206	0.017	0.824	0.297	0.881	0.999	0.869
Compound_786	C=CCCC=O	0.802	0.169	0.252	0.603	0.149	0.159	0.999	0.994	0.276	0.996	0.897
Compound_787	CCOC(=O)/C(=C/C(C)C)/C	0.938	0.044	0.774	0.75	0.484	0.065	0.984	0.996	0.661	0.991	0.985
Compound_788	Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C	0.691	0.469	0.533	0.53	0.676	0.647	0.296	0.136	0.391	0.231	0.355
Compound_789	Brc1cccc(c1)c1ccccc1	0.996	0.472	0.949	0.805	0.584	0.356	0.997	0.077	0.962	0.992	0.746
Compound_790	CCOC(=O)c1sc(=C2C(=O)N(CC)C(=S)N(C2=O)CC)n(c1C)C	0.358	0.401	0.087	0.449	0.126	0.674	0.46	0.525	0.414	0.893	0.708
Compound_791	Nc1ccc(c(c1)Cl)Br	0.942	0.215	0.988	0.625	0.37	0.843	0.998	0.995	0.916	0.995	0.377
Compound_792	CN(c1cc(N(C)C)c(c(c1)N(C)C)O)C	0.684	0.346	0.447	0.515	0.357	0.25	0.122	0.214	0.876	0.64	0.311
Compound_793	CCCCCCCCCCCC(=O)N(CCC(=O)[O-])C	0.759	0.157	0.12	0.354	0.029	0.139	0.923	0.428	0.315	0.372	0.59
Compound_794	CCOP(=O)(N=C1SCS1)OCC	0.775	0.395	0.818	0.507	0.51	0.488	0.941	0.96	0.363	0.601	0.592
Compound_795	Oc1ccc2c(c1)cc([nH]2)C(=O)[O-]	0.655	0.461	0.886	0.456	0.775	0.654	0.879	0.428	0.749	0.104	0.958
Compound_796	ClCCCCCCCCCCCl	1.001	0.068	0.313	0.647	0.625	0.513	0.989	0.966	0.095	1.0	0.93
Compound_797	CSSCC=C	0.866	0.096	0.7	0.66	0.375	0.03	0.998	0.995	0.291	0.997	0.89
Compound_798	CCCSSC	0.754	0.074	0.397	0.532	0.102	0.044	0.996	0.437	0.705	0.998	0.815
Compound_799	O=c1c2ccccc2[nH]c2c1c(ccc2N(=O)=O)Sc1ccccc1	0.79	0.668	0.984	0.511	0.756	0.587	0.948	0.985	0.717	0.847	0.932
Compound_800	CC1CC(=O)C(=C1C)O	0.681	0.384	0.086	0.527	0.067	0.043	0.628	0.958	0.217	0.666	0.58
Compound_801	CCC1=C(O)C(=O)CC1	0.807	0.368	0.296	0.554	0.046	0.024	0.918	0.591	0.168	0.967	0.832
Compound_802	CC(=O)CCC(=O)OC(C)C	0.679	0.007	0.188	0.513	0.075	0.054	0.994	0.178	0.546	0.345	0.64
Compound_803	CCOP(=S)(Oc1cc(Cl)c(cc1Cl)SC)OCC	0.817	0.636	0.986	0.696	0.719	0.659	0.948	0.122	0.369	0.998	0.557
Compound_804	CSc1cnccn1	0.315	0.377	0.709	0.486	0.249	0.12	0.272	0.063	0.821	0.343	0.707
Compound_805	CSCCCC(=O)OCC	0.579	0.017	0.53	0.668	0.125	0.037	0.999	0.596	0.303	0.994	0.936
Compound_806	CCOCC=C(C)C	0.923	0.106	0.867	0.551	0.115	0.022	0.97	0.912	0.402	0.997	0.985
Compound_807	COc1cccc2c1cccc2	0.92	0.788	0.97	0.682	0.146	0.064	0.778	0.469	0.911	0.992	0.926
Compound_808	OC(=O)C1C(C(=O)O)C(C(=O)O)C(C(C1C(=O)O)C(=O)O)C(=O)O	0.361	0.059	0.062	0.209	0.17	0.086	0.589	0.646	0.55	0.056	0.191
Compound_809	Cc1cccc(c1O)C(C)(C)C	0.441	0.051	0.416	0.557	0.238	0.613	0.056	0.852	0.86	0.988	0.5
Compound_810	ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	0.826	0.635	0.626	0.621	0.766	0.38	0.999	0.976	0.847	0.988	0.817
Compound_811	C=Cc1ccc(cc1C)C	0.931	0.212	0.833	0.594	0.042	0.02	0.967	0.922	0.953	0.994	0.416
Compound_812	CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_813	CC(N=C=S)C	0.45	0.077	0.569	0.51	0.019	0.218	0.516	0.837	0.671	0.992	0.94
Compound_814	Cn1c(=S)sc2c1cccc2	0.68	0.456	0.862	0.468	0.362	0.475	0.854	0.348	0.966	0.997	0.338
Compound_815	CC1OC(C(=N1)C)C	0.219	0.212	0.558	0.497	0.014	0.102	0.468	0.458	0.485	0.872	0.5
Compound_816	COC(=O)CC(CCC=C(C)C)C	0.834	0.0	0.504	0.591	0.103	0.003	0.926	0.998	0.355	0.992	0.925
Compound_817	ClC=C(c1ccc(cc1Cl)Cl)OP(=O)(OC)OC	0.904	0.932	0.851	0.853	0.815	0.288	0.97	0.992	0.557	0.986	0.647
Compound_818	CCOP(=S)(SCSc1cc(Cl)ccc1Cl)OCC	0.713	0.59	0.991	0.696	0.714	0.673	0.999	0.692	0.369	0.999	0.725
Compound_819	CCOP(=S)(SCC(=O)NC(C)C)OCC	0.116	0.1	0.843	0.313	0.132	0.107	0.002	0.025	0.194	0.776	0.447
Compound_820	ClCCCCCCC#N	0.996	0.16	0.183	0.679	0.594	0.296	0.995	0.994	0.249	0.991	0.939
Compound_821	OCCNC(=O)c1cc(cc(c1)N(=O)=O)C(=O)O	0.214	0.232	0.201	0.299	0.017	0.16	0.003	0.474	0.395	0.057	0.082
Compound_822	Cc1cc(c(o1)C(=O)C)C	0.303	0.134	0.629	0.57	-0.001	0.05	0.54	0.62	0.881	0.954	0.855
Compound_823	CCCCCc1ccccn1	0.151	0.266	0.386	0.561	0.072	0.4	0.024	0.966	0.923	0.229	0.288
Compound_824	Oc1cccc2c1OC(O2)(C)C	0.754	0.283	0.431	0.646	0.81	0.068	0.808	0.267	0.711	0.69	0.165
Compound_825	CCCCCCCCCCOC(=O)CCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.449	0.998	0.912
Compound_826	CCCSC(=O)C	0.603	0.047	0.342	0.65	0.143	0.019	0.994	0.437	0.348	0.984	0.929
Compound_827	CC(CCOC(=O)CC(=O)C)C	0.663	0.012	0.666	0.644	0.135	0.052	0.925	0.675	0.366	0.824	0.842
Compound_828	CCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.072	0.022	0.997	0.133	0.586	0.999	0.833
Compound_829	CC1OC(C)(O)C(OC1(C)O)C	0.592	0.182	0.171	0.486	0.184	0.221	0.541	0.21	0.405	0.765	0.119
Compound_830	N#Cc1ccc(c(c1)Br)O	0.977	0.139	0.585	0.686	0.686	0.723	0.963	0.963	0.69	0.959	0.973
Compound_831	COC(=O)c1cccc(c1O)C	0.436	0.163	0.109	0.495	0.147	0.137	0.022	0.01	0.729	0.073	0.107
Compound_832	CSCC=O	0.685	0.14	0.262	0.446	0.064	0.53	0.978	0.87	0.651	0.947	0.881
Compound_833	CCCCCCCCCCCCCCCCCc1ncc[nH]1	0.536	0.511	0.351	0.523	0.551	0.838	0.348	0.52	0.71	0.677	0.321
Compound_834	O=N(=O)c1ccc2c(c1)n[nH]n2	0.676	0.464	0.942	0.503	0.471	0.42	0.609	0.922	0.892	0.915	0.921
Compound_835	CCCCCCCCCCCCCC(=O)C	0.979	0.019	0.255	0.548	0.048	0.024	0.991	0.639	0.588	1.0	0.929
Compound_836	CC1=NCCS1	0.21	0.461	0.366	0.618	0.055	0.037	0.46	0.317	0.628	0.158	0.693
Compound_837	CCCCCCCOC(=O)C(C)C	0.871	0.012	0.144	0.713	0.078	0.019	0.99	0.746	0.31	0.996	0.89
Compound_838	CCCCCCCCCCC(Cl)C	1.001	0.175	0.396	0.694	0.469	0.269	0.998	0.997	0.916	1.0	0.919
Compound_839	C=Cc1ccc(cc1)c1ccccc1	0.99	0.659	0.776	0.769	0.173	0.271	0.998	0.959	0.727	0.989	0.803
Compound_840	CCCC(=O)OCCOc1ccccc1	0.369	0.146	0.652	0.788	0.377	0.029	0.839	0.817	0.645	0.995	0.268
Compound_841	CSC(CC(=O)C)(C)C	0.839	0.027	0.034	0.46	0.039	0.01	0.96	0.439	0.525	0.847	0.777
Compound_842	CCC(=O)c1ccccc1C(=O)O	0.291	0.107	0.157	0.287	0.1	0.06	0.95	0.162	0.341	0.132	0.147
Compound_843	CCC(=O)c1occc1C	0.252	0.136	0.237	0.457	0.0	0.068	0.915	0.142	0.379	0.932	0.893
Compound_844	CC(=O)c1nccnc1C	0.134	0.331	0.509	0.409	0.091	0.042	0.005	0.207	0.916	0.043	0.697
Compound_845	O=c1c2[nH]c3c(Cl)cccc3c(=O)c2c(=O)c2c1c(=O)c1c([nH]2)c(Cl)ccc1	0.321	0.678	0.984	0.545	0.601	0.664	0.995	0.712	0.585	0.581	0.972
Compound_846	CC/C=C/CC(=O)OC	0.75	0.023	0.372	0.603	0.169	0.004	0.998	0.997	0.616	0.996	0.931
Compound_847	CCCCC/C=C/C(=O)OC	0.976	0.014	0.281	0.613	0.67	0.205	0.999	0.997	0.959	0.996	0.872
Compound_848	N#CCCn1cc(nc1CC)C	0.243	0.647	0.194	0.502	0.5	0.318	0.002	0.673	0.737	0.498	0.532
Compound_849	Cc1nccn1CCC#N	0.256	0.478	0.236	0.491	0.675	0.302	0.007	0.407	0.649	0.014	0.588
Compound_850	Clc1cccc(n1)Cl	0.865	0.199	0.811	0.588	0.256	0.292	0.996	0.932	0.977	0.906	0.082
Compound_851	[O-]C(=O)CN(Cc1cc(cc(c1O)C)C1(OC(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)[O-])CC(=O)[O-])O)CC(=O)[O-]	0.656	0.721	0.328	0.313	0.922	0.898	0.713	0.191	0.378	0.025	0.88
Compound_852	CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.909	0.135	0.069	0.622	0.281	0.898	0.908	0.871	0.426	0.905	0.566
Compound_853	C=CCN(CC=C)C	0.297	0.157	0.062	0.202	0.079	0.01	0.038	0.864	0.173	0.875	0.542
Compound_854	CNC(=O)Oc1ccc(c(c1)C)C	0.496	0.424	0.591	0.443	0.17	0.113	0.016	0.948	0.592	0.096	0.089
Compound_855	O=C1OC(=O)C2=C1CCCC2	0.834	0.462	0.566	0.544	0.163	0.27	0.993	0.987	0.685	0.901	0.414
Compound_856	ClCn1nnc2c(c1=O)cccc2	0.665	0.496	0.708	0.588	0.7	0.214	0.923	0.814	0.907	0.035	0.334
Compound_857	CCSC(=O)CC	0.615	0.097	0.552	0.7	0.125	0.015	0.994	0.759	0.134	0.995	0.952
Compound_858	CCCC(=O)SC	0.763	0.05	0.27	0.594	0.054	0.008	0.996	0.91	0.232	0.937	0.898
Compound_859	NCCCCCC#N	0.216	0.107	0.033	0.373	0.107	0.063	0.001	0.072	0.5	0.197	0.463
Compound_860	CCCCCC(=O)SC	0.751	0.046	0.291	0.616	0.048	0.014	0.997	0.93	0.211	0.99	0.911
Compound_861	CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.106	0.998	0.649	0.328	0.998	0.912
Compound_862	OC1CCC(CC1)C1CCCCC1	0.928	0.191	0.034	0.496	0.289	0.228	0.669	0.282	0.511	0.935	0.118
Compound_863	COC(=O)COc1ccc(cc1C)Cl	0.106	0.189	0.918	0.73	0.069	0.079	0.1	0.906	0.519	0.857	0.393
Compound_864	O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1	0.55	0.75	0.885	0.645	0.211	0.811	0.967	0.986	0.709	0.901	0.765
Compound_865	O=C(OCc1ccccc1)CCCCC(=O)OCc1ccccc1	0.418	0.54	0.508	0.599	0.317	0.491	0.994	0.905	0.254	0.992	0.934
Compound_866	C=CCN1CCNC1=S	0.057	0.367	0.682	0.447	0.058	0.058	0.001	0.987	0.4	0.418	0.245
Compound_867	c1ccc(cc1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1ccccc1	0.953	0.755	0.932	0.602	0.993	0.842	0.999	0.798	0.713	0.841	0.892
Compound_868	Clc1cncc(c1)Cl	0.625	0.199	0.89	0.608	0.068	0.118	0.315	0.702	0.791	0.928	0.046
Compound_869	CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)O	0.992	0.102	0.049	0.443	0.461	0.104	0.994	0.392	0.869	0.852	0.389
Compound_870	CCCC/C=C/C=O	0.916	0.099	0.268	0.599	0.172	0.283	0.998	0.956	0.971	0.999	0.858
Compound_871	O=C(c1ccc(c(c1)C(=O)[O-])C(=O)[O-])c1ccc(c(c1)C(=O)[O-])C(=O)[O-]	0.826	0.468	0.574	0.376	0.016	0.08	0.947	0.569	0.786	0.705	0.974
Compound_872	CCCCCCC/C=C/C(=O)OC	0.999	0.011	0.281	0.613	0.743	0.281	0.999	0.997	0.982	1.0	0.903
Compound_873	S=c1[nH]c(=O)c2c([nH]1)nc[nH]2	0.121	0.427	0.215	0.406	0.148	0.775	0.001	0.511	0.595	0.274	0.543
Compound_874	CCCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCCC	0.943	0.384	0.669	0.555	0.743	0.981	0.998	0.928	1.008	0.996	0.76
Compound_875	CC=CC(=O)CC	0.904	0.084	0.314	0.597	0.123	0.009	0.935	0.713	0.368	0.997	0.942
Compound_876	O=N(=O)c1cc(C(=O)O)c(c(c1)N(=O)=O)Cl	0.861	0.336	0.735	0.496	0.447	0.319	0.88	0.979	0.422	0.984	0.837
Compound_877	OCC1CC1	0.636	0.178	0.065	0.498	0.071	0.046	0.923	0.082	0.41	0.641	0.701
Compound_878	Cc1cc(Cl)cc(c1)Cl	0.906	0.14	0.889	0.69	0.172	0.072	0.997	0.932	0.847	0.996	0.044
Compound_879	COP(=O)(CCC(=O)N)OC	0.239	0.074	0.026	0.213	0.22	0.257	0.292	0.019	0.414	0.003	0.182
Compound_880	Sc1ccsc1C	0.838	0.493	0.396	0.432	0.229	0.647	0.999	0.907	0.973	0.997	0.551
Compound_881	Cc1ccc2c(c1)ccc1c2cccc1	0.952	0.562	0.963	0.632	0.507	0.551	0.995	0.99	0.781	0.999	0.918
Compound_882	CCCCCC=C	0.94	0.05	0.33	0.66	0.186	0.006	0.997	0.987	0.465	1.0	0.847
Compound_883	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)(CO)CO	0.89	0.06	0.107	0.724	0.155	0.219	0.886	0.575	0.099	0.677	0.765
Compound_884	N#Cc1cc(cc(c1N=Nc1ccc(cc1NC(=O)C)N(CC)CC)Br)N(=O)=O	0.906	0.684	0.94	0.625	0.666	0.652	0.621	0.908	0.724	0.988	0.634
Compound_885	CCOC(=O)CCC(C)C	0.689	0.012	0.839	0.65	0.061	0.01	0.983	0.442	0.1	0.996	0.89
Compound_886	CCCCOCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.43	0.095	0.532	0.785	0.476	0.149	0.974	0.989	0.474	0.999	0.631
Compound_887	C=CCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.894	0.718	0.986	0.802	0.969	0.966	0.996	0.99	0.356	0.607	0.74
Compound_888	C1CCC(CC1)SSC1CCCCC1	0.875	0.295	0.119	0.453	0.5	0.499	0.974	0.909	0.9	1.0	0.624
Compound_889	OCCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCO	0.447	0.352	0.198	0.515	0.5	0.084	0.021	0.759	0.474	0.016	0.712
Compound_890	COc1nccnc1CC	0.244	0.387	0.965	0.443	0.06	0.09	0.004	0.25	0.822	0.133	0.517
Compound_891	CC(=O)CC(=O)c1ccco1	0.46	0.139	0.224	0.507	0.007	0.167	0.994	0.69	0.487	0.336	0.655
Compound_892	Oc1ccc(c(c1)C)N(=O)=O	0.886	0.114	0.851	0.645	0.713	0.235	0.955	0.992	0.578	0.968	0.936
Compound_893	CN=[N](O)C	0.806	0.12	0.851	0.645	0.239	0.137	0.086	0.992	0.814	0.838	0.597
Compound_894	Cc1cc(cc(c1O)C(=O)O)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)C(=O)O)O	0.094	0.616	0.1	0.33	0.914	0.887	0.691	0.031	0.427	0.35	0.279
Compound_895	OCC(C(C(C(=NN=C(N)N)C=NN=C(N)N)O)O)O	0.186	0.189	0.077	0.414	0.082	0.353	0.01	0.019	0.132	0.008	0.162
Compound_896	O=C(C1CCC=CC1)OCC1CCC=CC1	0.751	0.346	0.222	0.671	0.715	0.499	0.945	0.904	0.589	0.998	0.745
Compound_897	O=S(=O)(c1ccccc1)NS(=O)(=O)c1ccccc1	0.31	0.451	0.025	0.132	0.232	0.802	0.568	0.04	0.421	0.535	0.236
Compound_898	CCOC(=O)NCc1ccccc1	0.192	0.186	0.889	0.356	0.011	0.331	0.031	0.174	0.223	0.151	0.147
Compound_899	CC(=O)Oc1ccc(cc1)C(=C1CCCCC1)c1ccc(cc1)OC(=O)C	0.813	0.644	0.438	0.654	0.965	0.889	0.988	0.948	0.81	0.996	0.9
Compound_900	CCCCCCCCC(=O)NCCNCCNCCNCCN	0.078	0.071	0.002	0.196	0.011	0.148	0.166	0.008	0.312	0.458	0.173
Compound_901	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC1CC1	0.913	0.38	0.118	0.701	0.871	0.185	0.971	0.923	0.615	0.616	0.859
Compound_902	CN(Cc1ccc(c(c1CN(C)C)CN(C)C)O)C	0.244	0.293	0.518	0.351	0.05	0.424	0.004	0.97	0.44	0.084	0.046
Compound_903	CCCCC(OC)OC	0.788	0.041	0.286	0.546	0.025	0.039	0.996	0.978	0.653	0.859	0.802
Compound_904	CC(C(=O)O)CS	0.159	0.161	0.026	0.156	0.117	0.049	0.979	0.294	0.241	0.02	0.229
Compound_905	COP(=O)(OP(=O)(OC)O)O	0.81	0.1	0.051	0.269	0.245	0.234	0.621	0.012	0.665	0.056	0.389
Compound_906	CCC(=O)/C=C/C=C(/CCC=C(C)C)\C	0.88	0.039	0.937	0.605	0.18	0.048	0.453	0.927	0.362	0.998	0.973
Compound_907	CCS(=O)CC(SP(=O)(OC)OC)C	0.789	0.062	0.596	0.606	0.191	0.12	0.947	0.648	0.336	0.988	0.403
Compound_908	Clc1cc(Cl)c(c(c1)N(=O)=O)N	0.962	0.197	0.937	0.741	0.526	0.144	0.974	0.986	0.783	0.999	0.814
Compound_909	C=CCOC(=O)c1cc(ccc1C(=O)OCC=C)C(=O)OCC=C	0.813	0.223	0.992	0.73	0.147	0.182	0.981	0.906	0.611	0.993	0.756
Compound_910	CCCCC(COC(=O)c1nc(Cl)c(c(c1Cl)N)Cl)CC	0.394	0.473	0.288	0.512	0.516	0.437	0.753	0.477	0.65	0.985	0.155
Compound_911	CCCCc1c(CCCC)cccc1O	0.636	0.3	0.74	0.573	0.344	0.045	0.372	0.874	0.774	0.985	0.548
Compound_912	CC(CCCCCc1ccc(cc1)O)C	0.93	0.145	0.769	0.556	0.61	0.847	0.392	0.713	0.267	0.757	0.329
Compound_913	Nc1nc(Cl)ccc1N(=O)=O	0.663	0.311	0.78	0.596	0.38	0.257	0.319	0.986	0.9	0.957	0.582
Compound_914	CCCCCCCC(=O)CCc1ccc(c(c1)OC)O	0.897	0.4	0.391	0.633	0.537	0.172	0.897	0.804	0.53	0.931	0.865
Compound_915	CC(=O)Nc1ccc(c(c1)N(=O)=O)C	0.63	0.273	0.802	0.557	0.134	0.185	0.736	0.759	0.625	0.822	0.188
Compound_916	CC(CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C)C	0.871	0.002	0.658	0.693	0.086	0.053	0.996	0.551	0.1	0.99	0.859
Compound_917	O=C(c1ccc(cc1)N(=O)=O)N=N#N	0.89	0.211	0.932	0.617	0.114	0.199	0.927	0.953	0.743	0.9	0.478
Compound_918	Clc1cc(Cl)cc(c1)N1C(=O)CNC1=O	0.648	0.448	0.522	0.295	0.719	0.096	0.059	0.597	0.633	0.014	0.443
Compound_919	CCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.127	0.998	0.649	0.328	0.998	0.912
Compound_920	CCOC(=O)Cn1ncc2c1ccc(c2)Cl	0.539	0.707	0.964	0.643	0.564	0.266	0.781	0.769	0.521	0.235	0.871
Compound_921	CC1=CC(=O)CC1	0.914	0.27	0.698	0.634	0.109	0.008	0.761	0.876	0.639	0.993	0.917
Compound_922	Oc1cccc2c1CC=CC2	0.628	0.482	0.965	0.713	0.393	0.122	0.838	0.996	0.8	0.991	0.799
Compound_923	CCCSCC=C	0.643	0.086	0.329	0.627	0.475	0.015	0.997	0.959	0.237	1.0	0.874
Compound_924	CN(C(=S)N(C)C)C	0.407	0.103	0.107	0.557	0.078	0.397	0.043	0.862	0.956	0.998	0.519
Compound_925	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccccc1	0.695	0.71	0.957	0.69	0.947	0.539	0.998	0.974	0.722	0.835	0.999
Compound_926	C1CCC(CC1)Cc1nccnc1	0.4	0.44	0.303	0.454	0.311	0.499	0.002	0.349	0.945	0.409	0.673
Compound_927	CCCCCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.093	0.071	0.999	0.133	0.586	0.999	0.833
Compound_928	Cc1oc(cc1SSc1cc(oc1C)C)C	0.237	0.492	0.889	0.565	0.458	0.659	0.865	0.628	0.834	0.999	0.92
Compound_929	Cc1occc1SSc1ccoc1C	0.445	0.525	0.919	0.444	0.473	0.685	0.975	0.604	0.834	0.997	0.918
Compound_930	c1ccno1	0.711	0.259	0.596	0.492	0.36	0.393	0.666	0.046	0.977	0.988	0.784
Compound_931	ClCSc1nc2c(s1)cccc2	0.948	0.565	0.984	0.685	0.578	0.685	0.999	0.979	0.926	0.971	0.84
Compound_932	ClC(=O)C(c1ccccc1)(c1ccccc1)Cl	0.878	0.572	0.765	0.702	0.734	0.203	0.998	0.975	0.661	0.997	1.0
Compound_933	COC(=O)c1cc(Cl)ccc1Cl	0.753	0.127	0.865	0.623	0.562	0.347	0.988	0.025	0.79	0.967	0.197
Compound_934	CCCCCCCCCCCCN(CCCCCCCCCCCC)C	0.924	0.303	0.02	0.117	0.052	0.843	0.992	0.194	0.964	0.495	0.461
Compound_935	CCCCCCCCCCCCCCCCS	0.921	0.06	0.113	0.556	0.255	0.546	1.0	0.494	0.997	0.997	0.664
Compound_936	C1CCCCCCC1	0.99	0.1	0.313	0.516	0.167	0.097	0.987	0.863	0.688	1.0	0.563
Compound_937	CC(CCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C	0.928	0.615	0.937	0.658	0.649	0.064	0.984	0.601	0.253	0.943	0.64
Compound_938	OCc1cccc(c1O)CO	0.203	0.266	0.094	0.556	0.113	0.217	0.104	0.411	0.552	0.487	0.115
Compound_939	OCc1ccc(c(c1)CO)O	0.276	0.266	0.805	0.611	0.248	0.699	0.133	0.769	0.592	0.487	0.115
Compound_940	OCc1cc(CO)c(c(c1)CO)O	0.29	0.274	0.387	0.549	0.138	0.567	0.065	0.747	0.786	0.764	0.114
Compound_941	C1CCCCCCCCC1	0.993	0.1	0.313	0.516	0.422	0.456	0.987	0.863	0.892	1.0	0.563
Compound_942	CC(c1nccnc1)C	0.199	0.304	0.42	0.434	0.11	0.057	0.009	0.319	0.803	0.166	0.486
Compound_943	CSS(=O)(=O)C	0.808	0.082	0.402	0.52	0.198	0.159	0.973	0.625	0.585	0.997	0.509
Compound_944	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)CC	0.208	0.743	0.986	0.599	0.86	0.68	0.998	0.947	0.511	0.816	0.883
Compound_945	ONC=c1c(C)c(C)c(=CN=O)c(c1C)C	0.652	0.485	0.89	0.503	0.097	0.168	0.003	0.171	0.807	0.659	0.548
Compound_946	BrCCCC(=O)OCC	0.744	0.033	0.526	0.756	0.164	0.035	0.998	0.976	0.146	1.0	0.966
Compound_947	OCC/C=C/O	0.753	0.236	0.143	0.538	0.259	0.058	0.979	0.425	0.348	0.033	0.648
Compound_948	ClC1OC(C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl	0.875	0.69	0.458	0.666	0.885	0.403	0.999	0.948	0.089	0.999	0.89
Compound_949	CCOC(=O)C(CC)CC	0.782	0.019	0.356	0.614	0.085	0.014	0.982	0.398	0.271	0.99	0.918
Compound_950	CCCCCCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.933	0.693	0.832	0.782	0.971	0.977	0.931	0.875	0.695	0.875	0.971
Compound_951	CCCCCCc1ccc(cc1)/C=C/C(OC)OC	0.924	0.164	0.496	0.696	0.113	0.754	0.996	0.751	0.95	0.999	0.658
Compound_952	CCC(=O)CC(=O)C	0.919	0.027	0.236	0.505	0.033	0.044	0.983	0.32	0.448	0.647	0.933
Compound_953	CCCCCCCCCCCCNCCCCCCCCCCCC	0.321	0.065	0.037	0.451	0.036	0.343	0.412	0.146	0.902	0.937	0.214
Compound_954	CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)C	0.544	0.307	0.01	0.568	0.063	0.723	0.727	0.344	0.936	0.002	0.205
Compound_955	CCCCOC(=O)c1c(C(=O)OCCCC)c(Cl)c(c(c1Cl)Cl)Cl	0.904	0.137	0.854	0.665	0.778	0.645	0.872	0.59	0.476	0.964	0.413
Compound_956	OC[C@H](OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C	0.758	0.378	0.039	0.456	0.239	0.099	0.603	0.15	0.466	0.249	0.382
Compound_957	Cc1ccc2c(c1)C=CCC2(C)C	0.793	0.43	0.601	0.662	0.143	0.215	0.339	0.878	1.014	0.997	0.743
Compound_958	C/C=C(/CCCC(O)(C)C)\C	0.832	0.159	0.232	0.533	0.14	0.015	0.222	0.861	0.424	0.334	0.809
Compound_959	CCCCCCC/C=C/CCC=O	0.987	0.045	0.268	0.594	0.272	0.254	0.998	0.956	0.959	1.0	0.875
Compound_960	OCCN1CCCCC1	0.091	0.111	0.13	0.083	0.007	0.061	0.003	0.158	0.135	0.388	0.014
Compound_961	CCCCOCCn1c(=N)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2	0.647	0.807	0.904	0.533	0.065	0.474	0.964	0.84	0.59	0.599	0.445
Compound_962	C1=CCC2C(C1)C=CC2	0.921	0.326	0.2	0.566	0.454	0.034	0.97	0.348	0.902	0.999	0.563
Compound_963	CCCCCCCCCCCCCCCCCC(=O)OCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.171	0.996	0.89
Compound_964	CCOC(OCC)C=C	0.913	0.101	0.791	0.667	0.238	0.151	0.998	0.993	0.475	1.0	0.928
Compound_965	CC(=O)Nc1nc(=O)c2c([nH]1)n(cn2)C(=O)C	0.228	0.326	0.085	0.331	0.095	0.209	0.001	0.023	0.55	0.003	0.179
Compound_966	Nc1c(N(=O)=O)c(N)c(c(c1N(=O)=O)N)N(=O)=O	0.951	0.243	0.97	0.535	0.525	0.175	0.819	0.985	0.772	0.987	0.896
Compound_967	CNNC	0.505	0.075	0.433	0.474	0.29	0.098	0.007	0.891	0.707	0.832	0.41
Compound_968	ClC(COP(=O)(O)O)(Cl)Cl	0.881	0.2	0.046	0.357	0.059	0.25	0.416	0.169	0.26	0.179	0.465
Compound_969	CCCCCCCCCC(=O)OCCCC	0.903	0.003	0.251	0.736	0.074	0.028	0.997	0.649	0.553	0.998	0.912
Compound_970	CCCCCCCCCC(=O)OCC(C)C	0.903	0.012	0.122	0.707	0.064	0.018	0.993	0.606	0.351	0.996	0.89
Compound_971	CCCCCCCCCC(=O)OCCC	0.903	0.003	0.465	0.725	0.074	0.028	0.997	0.567	0.185	0.998	0.912
Compound_972	CC1CC(=O)O1	0.786	0.118	0.239	0.535	0.11	0.052	0.996	0.978	0.369	0.667	0.345
Compound_973	Oc1ccc(cc1Cl)Cc1ccccc1	0.833	0.639	0.621	0.656	0.94	0.803	0.923	0.993	0.736	0.997	0.99
Compound_974	CCCCCCCCCCCCCCCC(=O)OCCCCC	0.894	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.631	0.998	0.912
Compound_975	CC(Cc1ccccc1O)C	0.527	0.09	0.65	0.633	0.224	0.211	0.545	0.857	0.534	0.85	0.055
Compound_976	CCCCCCCCCCCCCCCC(=O)OCc1cnc(c(c1COC(=O)CCCCCCCCCCCCCCC)O)C	0.549	0.512	0.152	0.458	0.096	0.386	0.026	0.597	0.34	0.625	0.671
Compound_977	C=Cc1ccccc1O	0.932	0.347	0.672	0.66	0.176	0.191	0.767	0.99	0.747	0.978	0.529
Compound_978	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCC1CCCC1	0.954	0.824	0.02	0.358	0.993	0.963	0.021	0.12	0.052	0.989	0.661
Compound_979	OCCOc1cc(OCCO)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)OCCO	0.728	0.539	0.09	0.586	0.953	0.699	0.158	0.145	0.393	0.452	0.115
Compound_980	COc1nc(Cl)c(cc1Cl)Cl	0.731	0.218	0.925	0.698	0.095	0.15	0.993	0.672	0.919	0.956	0.422
Compound_981	CCCCCCCCCCCCCCCCCCOC(=O)CCS	0.818	0.046	0.087	0.729	0.242	0.521	1.0	0.794	0.773	0.993	0.816
Compound_982	O=C1CCOC1C	0.787	0.257	0.315	0.534	0.018	0.064	0.997	0.273	0.257	0.595	0.697
Compound_983	CCOCCl	0.869	0.179	0.875	0.617	0.058	0.036	0.991	0.964	0.529	0.998	0.885
Compound_984	CN(C(=O)C)C=C	0.17	0.09	0.595	0.628	0.033	0.015	0.022	0.966	0.591	0.938	0.595
Compound_985	CCc1ccco1	0.411	0.166	0.54	0.43	0.015	0.165	0.914	0.947	0.427	0.99	0.8
Compound_986	c1ccc2c(c1)C=NCC2	0.379	0.462	0.88	0.519	0.058	0.23	0.219	0.254	0.384	0.084	0.373
Compound_987	COc1ccc2c(c1N)nc(c(n2)C)C	0.233	0.784	0.964	0.483	0.518	0.608	0.543	0.758	0.588	0.984	0.97
Compound_988	CC(=C)CCC(=O)C	0.904	0.048	0.529	0.54	0.029	0.001	0.814	0.935	0.581	0.994	0.944
Compound_989	CCCC(=O)CC(=O)OCC	0.711	0.039	0.587	0.666	0.082	0.104	0.995	0.642	0.35	0.498	0.841
Compound_990	CCC(c1ccc2c(c1)C(=O)c1c(C2=O)cccc1)(C)C	0.908	0.755	0.711	0.632	0.556	0.95	0.647	0.793	0.762	0.945	0.964
Compound_991	ClCSC#N	0.841	0.21	0.689	0.617	0.484	0.213	0.916	0.998	0.987	0.998	0.924
Compound_992	OCN1CCCN(C1=O)CO	0.151	0.238	0.052	0.492	0.019	0.085	0.001	0.035	0.413	0.001	0.224
Compound_993	Cc1nccnc1OCC	0.469	0.376	0.607	0.519	0.087	0.108	0.002	0.101	0.461	0.464	0.711
Compound_994	CCC(c1ccccc1O)(C)C	0.71	0.093	0.481	0.633	0.386	0.52	0.151	0.876	0.735	0.99	0.428
Compound_995	COc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)Cl	0.962	0.766	0.887	0.778	0.734	0.699	0.997	0.979	0.72	0.999	0.973
Compound_996	CCOC(=O)C1CCCCC1	0.799	0.068	0.38	0.641	0.062	0.016	0.985	0.685	0.272	0.996	0.601
Compound_997	CCc1nccnc1C(=O)C	0.122	0.435	0.488	0.375	0.133	0.065	0.004	0.419	0.894	0.017	0.727
Compound_998	FS(=O)(=O)Cc1ccccc1	0.765	0.39	0.654	0.661	0.021	0.079	0.995	0.987	0.646	0.973	0.566
Compound_999	Clc1ccncc1S(=O)(=O)N	0.145	0.392	0.013	0.234	0.068	0.251	0.305	0.012	0.525	0.188	0.203
Compound_1000	COS(=O)(=O)C(F)(F)F	0.767	0.128	0.162	0.62	0.187	0.112	0.965	0.985	0.307	0.988	0.27