Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCOC(=O)C(=O)CC	0.708	0.022	0.457	0.621	0.011	0.022	0.994	0.21	0.028	0.934	0.895
Compound_2	OC1CCC(CC1)NC(=O)c1ccccc1N	0.219	0.501	0.065	0.409	0.092	0.44	0.007	0.094	0.35	0.019	0.17
Compound_3	Nc1ccc2c(n1)nc(cc2)Cl	0.492	0.84	0.953	0.551	0.368	0.889	0.599	0.637	0.946	0.849	0.088
Compound_4	Clc1cc(c(cc1Cl)Cl)S(=O)(=O)Cl	0.894	0.532	0.955	0.79	0.676	0.854	0.987	0.995	0.529	0.998	0.494
Compound_5	CCOC(=O)c1cc(Cl)c(c(c1)Cl)OC	0.683	0.181	0.995	0.732	0.85	0.588	0.973	0.058	0.511	0.914	0.305
Compound_6	N#CSc1ccc(cc1N(=O)=O)N(=O)=O	0.871	0.272	0.693	0.629	0.521	0.351	0.963	0.995	0.706	0.999	0.924
Compound_7	BrCCCCCCCCCCC(=O)Cl	0.988	0.068	0.291	0.683	0.322	0.219	0.999	0.998	0.312	1.0	0.99
Compound_8	CCCCNC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CCC#N	0.796	0.569	0.817	0.502	0.588	0.666	0.898	0.917	0.448	0.375	0.534
Compound_9	O=C1c2c(cccc2C(=O)c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)c1ccccc1	0.433	0.415	0.858	0.695	0.91	0.623	0.798	0.972	0.467	0.619	0.415
Compound_10	O=C1c2cccc(c2C(=O)c2c1c(NC1CCCCC1)ccc2)NC1CCCCC1	0.429	0.566	0.868	0.576	0.854	0.692	0.572	0.934	0.496	0.591	0.874
Compound_11	CCCCCCCCN(CCCCCCCC)CCCC	0.911	0.303	0.054	0.105	0.052	0.843	0.992	0.775	0.962	0.94	0.469
Compound_12	Oc1ccc(cc1C1CCCCC1)C	0.757	0.366	0.562	0.701	0.573	0.963	0.012	0.869	0.697	0.979	0.42
Compound_13	Oc1c(cccc1C)C1CCCC1	0.612	0.259	0.152	0.595	0.227	0.479	0.026	0.654	0.525	0.899	0.227
Compound_14	COC(=O)Cc1ccc(c(c1)OC)OC	0.204	0.154	0.681	0.604	0.323	0.06	0.977	0.203	0.345	0.45	0.306
Compound_15	COC(=O)Cc1ccc(c(c1)OC)O	0.269	0.098	0.452	0.671	0.692	0.031	0.912	0.116	0.362	0.413	0.152
Compound_16	C1COCCS1	0.642	0.165	0.314	0.505	0.098	0.086	0.882	0.295	0.459	0.984	0.581
Compound_17	O=c1[nH]c2c([nH]1)[nH]c(=S)[nH]c2=O	0.235	0.622	0.189	0.364	0.143	0.131	0.002	0.038	0.696	0.176	0.859
Compound_18	CC1=NCCN=C1C	0.346	0.408	0.58	0.509	0.058	0.049	0.059	0.05	0.75	0.003	0.153
Compound_19	CCC1=NCCN=C1C	0.299	0.459	0.515	0.51	0.06	0.066	0.059	0.08	0.739	0.153	0.2
Compound_20	CC1=NCCN=C1CCCC	0.409	0.448	0.541	0.545	0.145	0.191	0.078	0.448	0.858	0.153	0.196
Compound_21	O=c1[nH][nH]c(=O)n1c1ccccc1	0.425	0.278	0.556	0.508	0.118	0.37	0.082	0.009	0.596	0.048	0.372
Compound_22	S=c1nc([nH]c(n1)Nc1ccccc1)Nc1ccccc1	0.782	0.655	0.554	0.542	0.667	0.987	0.58	0.39	0.913	0.874	0.883
Compound_23	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)O)cccc3S(=O)(=O)O)c(cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)C	0.566	0.56	0.968	0.534	0.76	0.678	0.943	0.713	0.455	0.567	0.349
Compound_24	N#Cc1c(OC)ccc2c1cccc2	0.927	0.756	0.973	0.723	0.625	0.453	0.559	0.881	0.563	0.982	0.983
Compound_25	COC(=O)CSCC(=O)OC	0.758	0.052	0.244	0.502	0.13	0.019	0.938	0.949	0.534	0.627	0.911
Compound_26	ClC(C(=C(Cl)Cl)Cl)Cl	0.918	0.418	0.733	0.564	0.656	0.838	0.996	0.992	0.578	0.999	0.882
Compound_27	CCCCc1c(=O)n(n(c1OC(=O)c1cc(OC)c(c(c1)OC)OC)c1ccccc1)c1ccccc1	0.733	0.7	0.573	0.531	0.856	0.859	0.942	0.493	0.437	0.737	0.321
Compound_28	CC1=CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.666	0.733	0.36	0.319	0.227	0.194	0.008	0.657	0.057	0.027	0.59
Compound_29	COC(=O)Cc1c2cc(OC)ccc2n(c1C)C(=O)c1ccc(cc1)Cl	0.072	0.757	0.914	0.483	0.855	0.923	0.998	0.08	0.419	0.368	0.814
Compound_30	COc1cccc(c1)N1CCNCC1	0.056	0.332	0.113	0.333	0.12	0.099	0.0	0.089	0.302	0.005	0.121
Compound_31	COCCOCC(=O)O	0.48	0.098	0.03	0.246	0.036	0.061	0.204	0.371	0.279	0.296	0.233
Compound_32	COCCOCCOCC(=O)O	0.481	0.066	0.021	0.251	0.036	0.061	0.204	0.181	0.279	0.562	0.294
Compound_33	S=C=Nc1ccccc1C(=O)OC	0.644	0.445	0.885	0.601	0.126	0.399	0.992	0.034	0.789	0.891	0.753
Compound_34	Cc1cccnc1N	0.2	0.353	0.456	0.512	0.01	0.127	0.0	0.059	0.809	0.254	0.022
Compound_35	Nc1ccc(cn1)C	0.259	0.261	0.643	0.507	0.008	0.14	0.0	0.108	0.399	0.262	0.014
Compound_36	Cc1csc(n1)N	0.318	0.419	0.678	0.526	0.06	0.396	0.172	0.836	0.749	0.517	0.235
Compound_37	CSC(C=O)(C)C	0.707	0.095	0.022	0.435	0.047	0.252	0.995	0.639	0.624	0.973	0.859
Compound_38	C#CC(OC(=O)C)(C)C	0.835	0.114	0.058	0.546	0.075	0.132	0.718	0.96	0.217	0.931	0.687
Compound_39	O=C1c2ccc(cc2C(=O)c2c1cc(cc2)N(=O)=O)N(=O)=O	0.964	0.791	0.912	0.7	0.488	0.742	0.995	0.925	0.666	0.999	0.964
Compound_40	O=N(=O)c1ccc2c(c1)C(=O)c1c(C2=O)c(ccc1)N(=O)=O	0.934	0.777	0.899	0.685	0.549	0.711	0.995	0.942	0.575	0.999	0.973
Compound_41	O=N(=O)c1ccc2c(c1)C(=O)c1c(C2=O)cccc1N(=O)=O	0.932	0.777	0.899	0.685	0.549	0.711	0.995	0.942	0.575	0.999	0.973
Compound_42	N#[N+]c1ccc(cc1C)N(=O)=O	0.973	0.187	0.836	0.632	0.057	0.551	0.999	0.98	0.83	0.992	0.93
Compound_43	CCn1c(=O)[nH][nH]c1=O	0.126	0.244	0.489	0.489	0.007	0.078	0.002	0.028	0.399	0.093	0.51
Compound_44	CC(=C)c1ccc(cc1)C(=C)C	0.968	0.546	0.63	0.545	0.06	0.072	0.995	0.949	0.953	0.996	0.725
Compound_45	OCCN1CCN(CC1)CCCS(=O)(=O)O	0.012	0.338	0.034	0.078	0.079	0.182	0.003	0.124	0.316	0.258	0.418
Compound_46	CN(P(=O)(N(C)C)Cl)C	0.731	0.174	0.336	0.662	0.342	0.101	0.314	0.999	0.807	0.882	0.607
Compound_47	CCCCCCCCCCCCC1=NCCN1CCO	0.227	0.323	0.39	0.55	0.02	0.433	0.155	0.397	0.914	0.206	0.169
Compound_48	CCN(CC(=O)O)CC	0.027	0.086	0.008	0.038	0.048	0.0	0.003	0.237	0.077	0.005	0.094
Compound_49	OCCOCC#CCO	0.545	0.17	0.229	0.469	0.114	0.797	0.866	0.215	0.298	0.445	0.581
Compound_50	Nc1ccc(c(c1)N)c1ccccc1	0.952	0.8	0.98	0.884	0.444	0.768	0.994	0.935	0.97	0.962	0.89
Compound_51	CCCCCCCCCCCC(=O)OCCN(CC)CC	0.096	0.169	0.058	0.175	0.06	0.058	0.929	0.121	0.057	0.748	0.385
Compound_52	CCOC(=O)c1cnn(c1N)c1ccccc1	0.123	0.504	0.852	0.507	0.352	0.426	0.03	0.004	0.439	0.009	0.694
Compound_53	CN(C(=O)C(=O)N(C)C)C	0.164	0.135	0.188	0.5	0.028	0.004	0.009	0.101	0.224	0.567	0.397
Compound_54	CN(P(N(C)C)N(C)C)C	0.719	0.113	0.812	0.507	0.364	0.11	0.1	0.867	0.844	0.973	0.528
Compound_55	CN(C(=O)Oc1cccc(c1)N(C)C)C	0.679	0.544	0.824	0.562	0.236	0.352	0.37	0.143	0.176	0.126	0.196
Compound_56	COc1cc(N)ccc1N1CCCC1	0.34	0.444	0.289	0.422	0.098	0.146	0.003	0.899	0.71	0.13	0.262
Compound_57	Nc1ccc(c(c1)C)N1CCCC1	0.342	0.386	0.079	0.484	0.039	0.272	0.126	0.876	0.716	0.05	0.143
Compound_58	CN(C(=NC#N)N)C	0.159	0.221	0.074	0.435	0.118	0.03	0.002	0.382	0.605	0.571	0.265
Compound_59	CCCCOC(=O)CCCCCCC(=O)OCCCC	0.837	0.005	0.251	0.736	0.105	0.051	0.996	0.649	0.482	0.998	0.905
Compound_60	Nc1cccc(c1)NC(=O)c1ccccc1	0.905	0.739	0.98	0.761	0.122	0.762	0.643	0.077	0.774	0.846	0.9
Compound_61	OC(=O)c1cccc(c1O)C(C)(C)C	0.211	0.154	0.081	0.362	0.323	0.347	0.193	0.328	0.689	0.681	0.097
Compound_62	OC(=O)c1cc(ccc1O)C(C)(C)C	0.417	0.154	0.052	0.344	0.54	0.855	0.305	0.11	0.659	0.681	0.097
Compound_63	Cc1cccc2c1cc[nH]2	0.505	0.549	0.98	0.517	0.186	0.61	0.039	0.957	0.904	0.939	0.809
Compound_64	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)NC(=O)CCCCCCCCCCCCCCCCC	0.81	0.379	0.818	0.579	0.157	0.807	0.803	0.589	0.55	0.665	0.257
Compound_65	COc1ccc2c(c1)c1cc3c(C)nccc3c(c1[nH]2)C	0.278	0.788	0.958	0.557	0.661	0.718	0.991	0.107	0.886	0.977	0.986
Compound_66	C1CCc2c(C1)c1CCCCc1c1c2CCCC1	0.706	0.278	0.422	0.507	0.475	0.37	0.994	0.636	0.954	1.0	0.839
Compound_67	Cc1cc(C)c(c(c1)O)C(=O)C	0.715	0.202	0.919	0.617	0.158	0.453	0.685	0.875	0.708	0.817	0.326
Compound_68	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)CCCCCCCCCCCCCCCCC	0.814	0.437	0.86	0.549	0.453	0.978	0.986	0.62	0.575	0.72	0.412
Compound_69	Clc1ccc(cn1)Cl	0.59	0.199	0.788	0.583	0.12	0.154	0.413	0.823	0.767	0.906	0.082
Compound_70	CN(CCSC(=N)N)C	0.03	0.176	0.006	0.178	0.028	0.122	0.002	0.055	0.316	0.45	0.252
Compound_71	OC(=O)CN(Cc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O	0.115	0.559	0.024	0.263	0.772	0.713	0.082	0.117	0.417	0.134	0.421
Compound_72	OCCCCCCCCCCCBr	0.926	0.211	0.115	0.637	0.24	0.104	0.97	0.454	0.057	0.981	0.918
Compound_73	O=C(C(=C)C)Nc1ccccc1	0.815	0.555	0.925	0.667	0.059	0.171	0.823	0.955	0.678	0.994	0.88
Compound_74	Cc1cc(Br)cc(c1)Br	0.951	0.139	0.889	0.69	0.532	0.527	0.996	0.932	0.749	0.998	0.147
Compound_75	CN(c1ccc(cc1)/C=C/c1ccc2c(n1)cccc2)C	0.93	0.827	0.999	0.58	0.898	0.921	0.898	0.977	0.976	0.682	0.788
Compound_76	COc1ccc(c(c1)N)N(=O)=O	0.95	0.256	0.959	0.648	0.635	0.344	0.898	0.993	0.709	0.961	0.88
Compound_77	O=n1cccc2c1cccc2	0.895	0.537	0.984	0.637	0.15	0.201	0.092	0.981	0.958	0.999	0.917
Compound_78	C1CCCSC1	0.797	0.162	0.179	0.559	0.19	0.054	0.955	0.818	0.491	0.995	0.348
Compound_79	NC1=[C+]N(NO1)N1CCOCC1	0.194	0.368	0.019	0.365	0.065	0.15	0.001	0.003	0.404	0.039	0.404
Compound_80	OC(=O)/C=C/c1ccc(cc1)Cl	0.874	0.175	0.402	0.344	0.66	0.482	0.99	0.07	0.65	0.708	0.299
Compound_81	CC1(CCCCC1)c1cc(C)ccc1O	0.804	0.54	0.443	0.611	0.673	0.988	0.026	0.933	0.581	0.909	0.888
Compound_82	CC(Nc1ccc(cc1)N)C	0.558	0.178	0.927	0.451	0.07	0.367	0.013	0.93	0.175	0.754	0.651
Compound_83	CCCCC(=O)OC1(C(=O)C)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)Cl	0.97	1.0	0.503	0.99	0.772	0.91	0.433	0.706	0.345	0.676	0.11
Compound_84	Cc1ccc(cc1)c1oc2c(n1)cc(cc2)C	0.181	0.6	0.983	0.807	0.616	0.626	0.471	0.984	0.859	0.853	0.909
Compound_85	CCNNCC	0.22	0.181	0.384	0.524	0.057	0.135	0.001	0.833	0.576	0.754	0.419
Compound_86	COCCOC(=O)N	0.352	0.125	0.059	0.273	0.046	0.04	0.109	0.011	0.322	0.082	0.135
Compound_87	OC(COCC#C)COCC#C	0.531	0.178	0.047	0.436	0.145	0.343	0.283	0.015	0.396	0.611	0.475
Compound_88	CCCCCCCCN(CCNCCCCCCCC)CCNCCCCCCCC	0.113	0.192	0.005	0.2	0.027	0.256	0.051	0.594	0.83	0.759	0.176
Compound_89	CCOC(=O)CC=C	0.783	0.047	0.738	0.769	0.275	0.012	0.998	1.0	0.119	0.999	0.941
Compound_90	CCOC(=O)C1=CCCCC1	0.959	0.357	0.893	0.668	0.273	0.148	0.993	0.989	0.448	1.0	0.872
Compound_91	OCCOC(=O)C1CCCCC1	0.73	0.146	0.07	0.606	0.13	0.119	0.722	0.636	0.178	0.511	0.195
Compound_92	CC(=O)NCCOC(=O)C	0.023	0.068	0.009	0.262	0.017	0.002	0.001	0.036	0.419	0.025	0.082
Compound_93	CCOC(=O)N=C=S	0.386	0.071	0.863	0.762	0.019	0.104	0.681	0.989	0.151	0.864	0.913
Compound_94	NNS(=O)(=O)c1c(C)cc(cc1C)C	0.15	0.278	0.751	0.291	0.241	0.396	0.159	0.084	0.462	0.223	0.43
Compound_95	C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(/C(=O)O)\C	0.918	0.666	0.029	0.394	0.827	0.118	0.5	0.955	0.35	0.926	0.027
Compound_96	ClCCS(=O)(=O)c1ccc(cc1)Cl	0.771	0.415	0.595	0.676	0.613	0.848	0.909	0.849	0.38	0.977	0.223
Compound_97	CCOC(=O)C(C#N)(CC)CC	0.852	0.075	0.287	0.584	0.394	0.087	0.871	0.921	0.474	0.498	0.923
Compound_98	CCOC(=O)C(C(=O)C)(CC)CC	0.69	0.008	0.413	0.571	0.2	0.108	0.922	0.198	0.375	0.769	0.936
Compound_99	CCOC(=O)C(C(=O)OCC)(C)C	0.773	0.015	0.577	0.573	0.167	0.098	0.959	0.256	0.357	0.542	0.875
Compound_100	CCN(CC(=O)C)CC	0.123	0.107	0.097	0.126	0.017	0.011	0.005	0.138	0.446	0.439	0.354
Compound_101	O=C1C=CC(=O)N1c1ccc(cc1)N=Nc1ccccc1	0.928	0.647	0.954	0.693	0.527	0.935	0.916	0.572	0.812	0.979	0.523
Compound_102	OC(c1ccncc1)(c1ccccc1)c1ccccc1	0.212	0.687	0.07	0.546	0.358	0.743	0.154	0.008	0.63	0.344	0.932
Compound_103	CC(=O)Oc1c2c(cccc2cc2c1c(ccc2)OC(=O)C)OC(=O)C	0.765	0.767	0.906	0.66	0.944	0.619	0.896	0.898	0.855	0.204	0.895
Compound_104	SCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.505	0.124	0.212	0.531	0.364	0.946	0.057	0.853	0.876	0.94	0.638
Compound_105	O=C(c1ccccc1)Cc1ccccn1	0.125	0.546	0.629	0.5	0.059	0.553	0.001	0.65	0.835	0.178	0.879
Compound_106	CCCC#CC(=O)OCC	0.693	0.123	0.718	0.641	0.134	0.833	0.999	0.481	0.533	0.743	0.658
Compound_107	Cc1cc(Cc2cc(C)ccc2O)c(c(c1)Cc1cc(C)ccc1O)O	0.745	0.661	0.839	0.68	0.974	0.997	0.054	0.974	0.888	0.99	0.712
Compound_108	N#Cc1cccc(n1)C	0.749	0.28	0.784	0.601	0.482	0.236	0.924	0.892	0.758	0.561	0.798
Compound_109	N#Cc1ccc(cn1)C	0.581	0.28	0.737	0.54	0.098	0.121	0.002	0.339	0.489	0.561	0.798
Compound_110	CC(c1cc(CSCc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	0.354	0.43	0.171	0.554	0.885	0.988	0.099	0.668	0.838	0.991	0.898
Compound_111	CCOC(=O)C1(CC1)Cc1ccc(cc1)C	0.614	0.219	0.426	0.643	0.241	0.15	0.888	0.671	0.418	0.996	0.865
Compound_112	Cc1ccc(cc1CC#N)C	0.751	0.214	0.871	0.572	0.248	0.044	0.956	0.882	0.875	0.243	0.731
Compound_113	ClCCS(=O)(=O)Cl	0.791	0.187	0.27	0.627	0.187	0.107	0.808	0.998	0.612	0.992	0.607
Compound_114	OC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C	0.41	0.093	0.131	0.304	0.158	0.197	0.849	0.351	0.729	0.108	0.18
Compound_115	OC(=O)c1ccccc1CCc1cccs1	0.332	0.565	0.156	0.442	0.381	0.632	0.995	0.065	0.581	0.072	0.04
Compound_116	OP(=O)(OCc1ccccc1)OCc1ccccc1	0.735	0.428	0.178	0.321	0.205	0.07	0.996	0.007	0.602	0.803	0.426
Compound_117	ClCc1ccc(o1)C=O	0.331	0.162	0.662	0.623	0.032	0.224	0.968	1.0	0.901	0.938	0.975
Compound_118	Brc1ccc2c(c1)ccc(c2Br)O	0.978	0.684	0.851	0.559	0.682	0.666	0.999	0.827	0.668	1.0	1.0
Compound_119	ClC(=O)c1ccc(cc1)Oc1ccccc1	0.908	0.736	0.844	0.737	0.805	0.505	0.906	0.892	0.913	0.969	0.992
Compound_120	CCCCCCCCc1ccc(cc1)N	0.937	0.224	0.675	0.542	0.243	0.732	0.979	0.781	1.002	0.997	0.492
Compound_121	O=C1C(c2ccc3c(n2)ccc(c3)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)O)C(=O)c2c1cccc2	0.596	0.601	0.99	0.584	0.664	0.766	0.973	0.918	0.484	0.026	0.275
Compound_122	SCC1(CC1)CC(=O)O	0.161	0.188	0.027	0.152	0.248	0.15	0.9	0.147	0.474	0.079	0.483
Compound_123	CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.417	0.388	0.087	0.404	0.831	0.308	0.004	0.129	0.058	0.907	0.087
Compound_124	CC(c1ccc(cc1)c1ccc(cc1)C(C)(C)C)(C)C	0.961	0.476	0.85	0.745	0.382	0.568	0.99	0.832	0.628	0.991	0.798
Compound_125	CCCCCCCCCCCCCC(=O)OCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_126	O=N(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N(=O)=O	0.636	0.512	0.911	0.608	0.423	0.949	0.042	0.99	0.489	0.569	0.648
Compound_127	CCNc1nc(c(s1)C(=O)NC(c1cccs1)C#N)CC	0.548	0.636	0.157	0.35	0.226	0.749	0.016	0.75	0.64	0.038	0.555
Compound_128	CC(=O)N1c2ccccc2Sc2c1cccc2	0.307	0.596	0.865	0.562	0.872	0.143	0.517	0.451	0.19	0.648	0.334
Compound_129	CN(c1ccc(cc1)/C=C/c1nc2c(s1)cccc2)C	0.878	0.834	1.001	0.552	0.5	0.908	0.988	0.976	0.978	0.978	0.719
Compound_130	O=N(=O)c1cc(N(=O)=O)c(c(c1N)N(=O)=O)N	0.971	0.243	0.978	0.548	0.533	0.166	0.886	0.987	0.787	0.987	0.896
Compound_131	CC1=CCOCC1	0.9	0.224	0.425	0.54	0.111	0.075	0.965	0.845	0.774	0.978	0.523
Compound_132	OCc1ccc(cc1C)C	0.479	0.132	0.615	0.537	0.05	0.082	0.897	0.202	0.776	0.359	0.38
Compound_133	O=C1C=CC(=O)N1C1CCCCC1	0.51	0.453	0.452	0.597	0.164	0.641	0.068	0.597	0.692	0.951	0.285
Compound_134	O=C1C=CC(=O)N1Cc1ccccc1	0.134	0.474	0.918	0.639	0.012	0.327	0.042	0.717	0.699	0.897	0.305
Compound_135	O=C1C=CC(=O)N1c1ccc(cc1)Cl	0.786	0.599	0.706	0.658	0.455	0.614	0.985	0.321	0.751	0.979	0.635
Compound_136	NC(=O)c1cc(ccc1N)N(=O)=O	0.951	0.213	0.337	0.47	0.03	0.12	0.346	0.119	0.495	0.283	0.338
Compound_137	CCCCC(=C)CC	0.968	0.101	0.484	0.586	0.152	0.005	0.986	0.994	0.947	1.0	0.975
Compound_138	OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O	0.847	0.18	0.285	0.363	0.271	0.438	0.911	0.405	0.799	0.2	0.487
Compound_139	Cn1cnc2c1cccc2	0.324	0.596	0.387	0.513	0.23	0.49	0.442	0.445	0.862	0.771	0.544
Compound_140	CCc1ccc(cc1)C(=O)Cl	0.812	0.139	0.675	0.709	0.096	0.145	0.998	0.988	0.898	0.997	0.69
Compound_141	CCOc1ccc(cc1)C(=O)Cl	0.721	0.182	0.863	0.751	0.5	0.385	0.593	0.868	0.543	0.955	0.79
Compound_142	CCOC(=O)N1CCC(CC1)(O)c1ccccc1	0.055	0.445	0.266	0.654	0.017	0.165	0.003	0.133	0.243	0.009	0.14
Compound_143	ClCCCS(=O)(=O)Cl	0.785	0.187	0.27	0.639	0.264	0.223	0.959	0.998	0.295	0.992	0.607
Compound_144	O=S1(=O)CCCCO1	0.765	0.414	0.245	0.527	0.021	0.078	0.954	0.832	0.353	0.878	0.307
Compound_145	ClCCCCS(=O)(=O)Cl	0.817	0.201	0.291	0.645	0.27	0.252	0.971	0.998	0.346	0.999	0.607
Compound_146	O=NN1CCN(CC1)C	0.108	0.336	0.015	0.134	0.007	0.038	0.003	0.063	0.685	0.025	0.286
Compound_147	CCCC(S)(C)C	0.782	0.1	0.055	0.539	0.065	0.059	0.984	0.296	0.904	0.998	0.538
Compound_148	CCCCN(C(=S)SSC(=S)N(CCCC)CCCC)CCCC	0.193	0.168	0.104	0.561	0.236	0.972	0.963	0.751	0.946	1.0	0.628
Compound_149	CCC(C=O)(CO)CC	0.642	0.029	0.093	0.492	0.086	0.298	0.968	0.291	0.274	0.108	0.72
Compound_150	O=C1C=CC(=NNc2ccccc2C(=O)O)C=C1	0.494	0.631	0.584	0.477	0.459	0.654	0.894	0.766	0.538	0.508	0.602
Compound_151	O=c1oc2ccccc2cc1N	0.15	0.763	0.991	0.62	0.215	0.664	0.302	0.676	0.793	0.788	0.764
Compound_152	Clc1ccc(c(c1)N)N(=O)=O	0.991	0.197	0.929	0.619	0.564	0.088	0.98	0.995	0.864	0.999	0.814
Compound_153	CCCCN1CN(CO)C(=O)N(C1)CO	0.236	0.32	0.022	0.17	0.039	0.113	0.001	0.079	0.41	0.008	0.286
Compound_154	CCCCCCCCNS(=O)(=O)c1ccccc1	0.337	0.253	0.028	0.145	0.032	0.434	0.006	0.117	0.408	0.103	0.079
Compound_155	Cc1cc(C)c(c(c1)N(=O)=O)N	0.828	0.153	0.989	0.601	0.549	0.034	0.994	0.979	0.908	0.993	0.823
Compound_156	CCC(c1ccccc1)(C(=O)O)C(=O)O	0.073	0.133	0.159	0.298	0.126	0.077	0.693	0.019	0.241	0.016	0.073
Compound_157	OCCOc1ccc(cc1)N(=O)=O	0.825	0.389	0.633	0.612	0.845	0.868	0.765	0.686	0.088	0.576	0.611
Compound_158	CCCNCCO	0.003	0.071	0.011	0.219	0.008	0.002	0.0	0.039	0.145	0.815	0.126
Compound_159	OCCNC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3	0.564	0.529	0.557	0.211	0.275	0.662	0.519	0.061	0.132	0.134	0.141
Compound_160	CCOC(=O)c1cc2c([nH]1)cc(c(c2)OC)OC	0.421	0.578	0.966	0.551	0.641	0.648	0.853	0.039	0.704	0.183	0.942
Compound_161	CC1(C)CCCC1	0.949	0.219	0.329	0.551	0.074	0.051	0.942	0.97	0.875	0.981	0.716
Compound_162	CCOc1cc(ccc1N)N(=O)=O	0.687	0.343	0.994	0.625	0.13	0.351	0.968	0.913	0.56	0.77	0.836
Compound_163	ClCP(=O)(C)C	0.775	0.261	0.402	0.676	0.75	0.084	0.974	0.998	0.975	0.94	0.756
Compound_164	CCCCCC#CC(OCC)OCC	0.799	0.158	0.449	0.515	0.089	0.844	0.997	0.943	0.502	0.999	0.687
Compound_165	CN(CCSc1cc(Nc2ccccc2)c2c(c1N)C(=O)c1c(C2=O)cccc1)C	0.461	0.562	0.26	0.456	0.684	0.553	0.891	0.328	0.328	0.031	0.647
Compound_166	CCC(CC)(S)C	0.773	0.105	0.121	0.501	0.07	0.062	0.984	0.229	0.73	1.0	0.618
Compound_167	Nc1cc(C)c(c(c1)C)C	0.613	0.222	0.927	0.542	0.079	0.157	0.993	0.616	0.98	0.956	0.41
Compound_168	CCOC(=O)C(=O)c1ccco1	0.208	0.176	0.574	0.512	0.006	0.095	0.779	0.696	0.264	0.18	0.772
Compound_169	OCCOC1CCC(CC1)OCCO	0.837	0.187	0.033	0.452	0.231	0.628	0.16	0.493	0.147	0.614	0.375
Compound_170	Cc1ccc(c2c1CCC2)O	0.651	0.495	0.535	0.67	0.5	0.702	0.319	0.869	0.713	0.765	0.407
Compound_171	CCC#CCBr	0.914	0.187	0.287	0.634	0.112	0.419	0.997	0.971	0.689	1.0	0.839
Compound_172	ClCC(=C)Br	0.96	0.231	0.463	0.65	0.491	0.034	0.998	0.988	0.988	0.999	0.953
Compound_173	CC1=Nc2c(C1(C)C)cccc2	0.421	0.465	0.905	0.621	0.329	0.054	0.712	0.617	0.897	0.817	0.661
Compound_174	N#Cc1cscc1	0.886	0.46	0.621	0.579	0.434	0.362	0.996	0.036	0.865	0.993	0.863
Compound_175	Clp1oc2c(o1)cccc2	0.777	0.502	0.808	0.683	0.206	0.017	0.909	0.875	0.914	1.0	0.585
Compound_176	Oc1cccc2c1CCC2	0.656	0.447	0.745	0.636	0.459	0.127	0.72	0.929	0.672	0.91	0.405
Compound_177	O=Cc1cc(O)c(c(c1)Br)O	0.954	0.161	0.34	0.604	0.663	0.617	0.941	0.98	0.523	0.973	0.884
Compound_178	CN(C(=S)Cl)C	0.542	0.108	0.081	0.594	0.119	0.773	0.606	0.997	0.947	0.999	0.822
Compound_179	CCCCCCCCCC(=O)CCCC(=O)O	0.742	0.021	0.118	0.167	0.005	0.009	0.914	0.089	0.276	0.827	0.129
Compound_180	CCC/C=C/1\CCCC1=O	0.914	0.264	0.738	0.617	0.115	0.02	0.7	0.892	0.519	1.0	0.952
Compound_181	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1cccnc1)C	0.183	0.628	0.769	0.32	0.176	0.7	0.925	0.009	0.175	0.012	0.452
Compound_182	COCCOS(=O)(=O)C	0.778	0.074	0.43	0.506	0.02	0.076	0.956	0.211	0.305	0.912	0.296
Compound_183	ClCc1ccc(cc1)C(=O)O	0.463	0.099	0.206	0.355	0.356	0.52	0.987	0.995	0.28	0.12	0.602
Compound_184	OC(=O)COc1cccc(c1)C	0.106	0.089	0.219	0.334	0.099	0.005	0.39	0.048	0.265	0.059	0.018
Compound_185	CC(=O)Nc1ccc(cc1)Nc1ccc(cc1N(=O)=O)N=Nc1ccc(cc1)N(=O)=O	0.959	0.622	0.946	0.548	0.901	0.618	0.511	0.716	0.607	0.975	0.817
Compound_186	Brc1ccc(c(c1)c1ccccc1)O	0.98	0.743	0.882	0.777	0.601	0.635	0.983	0.894	0.65	0.979	0.956
Compound_187	CCCCCCCCOC(=O)CC(=O)C	0.874	0.027	0.243	0.711	0.169	0.104	0.997	0.842	0.57	0.948	0.908
Compound_188	COc1cccc(c1)N(S(=O)(=O)c1ccc(cc1)C)C	0.394	0.404	0.742	0.592	0.561	0.493	0.741	0.016	0.363	0.753	0.407
Compound_189	COc1cc(N)ccc1C	0.369	0.192	0.932	0.58	0.351	0.276	0.99	0.53	0.817	0.9	0.766
Compound_190	OCC(=O)C1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)OC(=O)C	0.966	1.0	0.02	0.969	0.478	0.909	0.026	0.099	0.061	0.124	0.077
Compound_191	Cc1cc(C)c(c(c1C)Br)C	0.898	0.11	0.849	0.609	0.525	0.822	0.968	0.941	0.874	0.999	0.243
Compound_192	CCN(C(=O)c1ccccc1)c1ccccc1	0.717	0.66	0.346	0.466	0.066	0.791	0.141	0.648	0.26	0.934	0.708
Compound_193	O=C(OC(C)(C)C)NNC(=O)OC(C)(C)C	0.378	0.097	0.038	0.296	0.156	0.191	0.046	0.188	0.49	0.336	0.228
Compound_194	COC(=O)CCc1ccc(c(c1)C)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.676	0.866	0.965	0.728	0.97	0.898	0.989	0.936	0.487	0.114	0.851
Compound_195	OCCOc1ccc(cc1)Nc1cccc2c1C(=O)c1c(C2=O)cccc1Nc1ccc(cc1)OCCO	0.414	0.651	0.926	0.639	0.97	0.874	0.934	0.95	0.239	0.511	0.948
Compound_196	OCCOc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)OCCO	0.505	0.651	0.926	0.639	0.948	0.694	0.934	0.95	0.235	0.511	0.948
Compound_197	BrCCC1CCCCC1	0.987	0.091	0.338	0.657	0.274	0.077	0.996	0.98	0.86	1.0	0.743
Compound_198	COC(=O)c1cc(ccc1O)C(=O)C	0.814	0.151	0.469	0.582	0.047	0.257	0.319	0.07	0.713	0.039	0.162
Compound_199	CCOC=COCC	0.8	0.12	0.575	0.457	0.085	0.028	0.983	0.128	0.568	0.997	0.89
Compound_200	CCCCNC(C)(C)C	0.031	0.06	0.009	0.278	0.007	0.017	0.0	0.018	0.322	0.648	0.119
Compound_201	CCOc1ccc2c(c1)C(C)CC(N2)(C)C	0.171	0.596	0.919	0.569	0.391	0.694	0.106	0.961	0.239	0.713	0.534
Compound_202	ClC(=C)C(=O)N	0.707	0.184	0.034	0.377	0.373	0.045	0.995	0.741	0.755	0.969	0.893
Compound_203	NC(=O)CCNCc1ccccc1	0.059	0.213	0.027	0.177	0.0	0.039	0.002	0.002	0.266	0.002	0.067
Compound_204	CCCC(=O)OC1CCC(CC1)C	0.825	0.19	0.066	0.478	0.1	0.039	0.949	0.215	0.368	0.997	0.356
Compound_205	C=CCOC(=O)C1CCCCC1	0.941	0.175	0.287	0.679	0.553	0.121	0.99	0.998	0.202	0.998	0.733
Compound_206	CCCCOC1=CC(=O)CCC1	0.801	0.308	0.12	0.584	0.245	0.298	0.925	0.781	0.468	1.0	0.857
Compound_207	CCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.47	0.063	0.998	0.967	0.933	1.0	0.973
Compound_208	CCCCOC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(cc1)OCC	0.785	0.664	0.651	0.741	0.938	0.949	0.972	0.902	0.551	0.671	0.31
Compound_209	O(Cc1ccccc1)C[C@H]1OC1	0.229	0.268	0.714	0.626	0.272	0.244	0.958	0.429	0.853	0.992	0.885
Compound_210	O=C(c1ccccc1C(=O)Nc1ccccc1)Nc1ccccc1	0.931	0.741	0.984	0.802	0.789	0.968	0.952	0.522	0.724	0.827	0.957
Compound_211	O=N(=O)c1ccc2c(c1)OCCO2	0.654	0.609	0.905	0.647	0.712	0.62	0.983	0.879	0.545	0.995	0.866
Compound_212	CCCCOCCC[NH3+]	0.08	0.14	0.071	0.488	0.012	0.014	0.004	0.099	0.665	0.99	0.392
Compound_213	c1ccc(cc1)C1=C(C1c1ccccc1)c1ccccc1	0.488	0.668	0.399	0.427	0.901	0.885	0.999	0.727	0.439	0.995	0.94
Compound_214	CCOc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.512	0.547	0.999	0.764	0.827	0.735	0.985	0.937	0.374	0.114	0.631
Compound_215	COc1ccc(cc1)S(=O)(=O)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.523	0.512	0.997	0.788	0.797	0.727	0.996	0.683	0.426	0.133	0.625
Compound_216	CCCCCCCCCCCCCCCCCCN1CCOCC1	0.583	0.28	0.052	0.093	0.036	0.505	0.767	0.522	0.474	0.637	0.144
Compound_217	N#CCc1ccc(cc1)Br	0.916	0.189	0.522	0.621	0.268	0.611	0.997	0.719	0.603	0.948	0.72
Compound_218	OC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.663	0.233	0.363	0.348	0.137	0.132	0.654	0.973	0.381	0.916	0.742
Compound_219	OC(=O)c1cc(O)c(c(c1)O)Br	0.855	0.172	0.174	0.447	0.5	0.644	0.439	0.765	0.603	0.939	0.52
Compound_220	CCCCCCCCCCCCCCCC[N+](CC(=O)OCC)(C)C	0.492	0.331	0.081	0.76	0.179	0.175	0.958	0.122	0.362	0.03	0.205
Compound_221	C=CC(=O)OCC(N(=O)=O)(N(=O)=O)F	0.777	0.162	0.553	0.767	0.593	0.318	0.998	1.0	0.907	0.609	0.691
Compound_222	CCCCCCCCCCCCCCCCCCOC(=O)CSCc1cc(C)c(c(c1)C)O	0.648	0.353	0.163	0.728	0.759	0.924	0.727	0.825	0.615	0.865	0.819
Compound_223	CCCCCCCCCCOC(=O)CCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_224	COc1cccc(c1N)N(=O)=O	0.799	0.247	0.982	0.591	0.384	0.157	0.965	0.992	0.743	0.955	0.871
Compound_225	O=C1CC(C)(C)C(C(C1)(C)C)C(=O)C	0.985	0.219	0.427	0.475	0.007	0.013	0.561	0.118	0.462	0.967	0.633
Compound_226	OC(=O)[C@@H](N(c1ccc(cc1N(=O)=O)N(=O)=O)c1ccc(cc1N(=O)=O)N(=O)=O)Cc1cnc[nH]1	0.607	0.459	0.529	0.388	0.6	0.638	0.106	0.558	0.413	0.46	0.768
Compound_227	COc1cccc(c1)Oc1ccccc1	0.912	0.671	0.83	0.674	0.756	0.167	0.996	0.045	0.628	0.658	0.753
Compound_228	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)S(=O)(=O)NCCCl)CCO	0.347	0.391	0.025	0.213	0.664	0.642	0.436	0.537	0.321	0.241	0.391
Compound_229	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO	0.971	0.877	0.148	0.624	0.925	0.583	0.673	0.191	0.538	0.136	0.854
Compound_230	O=N(=O)c1cc(ccc1S(=O)(=O)Cl)N(=O)=O	0.941	0.352	0.937	0.7	0.323	0.334	0.916	0.936	0.656	0.919	0.627
Compound_231	Cn1cc(c2c1cccc2)CCc1ccncc1	0.246	0.741	0.718	0.443	0.181	0.695	0.695	0.064	0.868	0.205	0.538
Compound_232	O=C(Nc1ccccn1)CC(=O)C	0.216	0.263	0.364	0.351	0.028	0.346	0.002	0.012	0.501	0.058	0.04
Compound_233	Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br	0.496	0.515	0.41	0.657	0.704	0.651	0.27	0.277	0.511	0.485	0.444
Compound_234	O=C(OOC(C)(C)C)CCCCCCCC(=O)OOC(C)(C)C	0.964	0.048	0.126	0.527	0.097	0.063	0.995	0.935	0.067	0.687	0.779
Compound_235	COC(=O)Cc1ccccn1	0.102	0.321	0.512	0.505	0.034	0.055	0.019	0.973	0.648	0.002	0.208
Compound_236	NC(=O)c1ccc(c(c1)N(=O)=O)Cl	0.913	0.308	0.203	0.398	0.241	0.148	0.99	0.285	0.444	0.961	0.087
Compound_237	O=Cc1ccc(c(c1)N(=O)=O)Cl	0.977	0.2	0.431	0.667	0.369	0.249	0.999	0.971	0.511	0.998	0.872
Compound_238	CC(=O)C12CC3CC(C2)CC(C1)C3	0.979	0.403	0.149	0.389	0.363	0.32	0.853	0.123	0.112	0.999	0.879
Compound_239	Oc1cc(O)cc(c1N(=O)=O)O	0.967	0.124	0.861	0.593	0.824	0.622	0.873	0.979	0.774	0.963	0.953
Compound_240	Cc1c(C)cnc2c1ccc1c2ncc(c1C)C	0.497	0.644	0.962	0.557	0.131	0.857	0.795	0.896	0.895	0.935	0.96
Compound_241	OC(=O)c1ccccc1Nc1ccccc1C	0.505	0.744	0.265	0.23	0.55	0.402	0.991	0.029	0.668	0.151	0.776
Compound_242	Clc1ccc(c(c1)N(=O)=O)Nc1ccccc1	0.99	0.558	0.875	0.646	0.784	0.275	0.988	0.99	0.724	1.0	0.967
Compound_243	Nc1c(cn[nH]1)C#N	0.2	0.299	0.06	0.5	0.468	0.62	0.007	0.034	0.808	0.165	0.469
Compound_244	CCOC(=O)Oc1ccc(cc1)c1cc(N)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1N	0.704	0.81	0.985	0.818	0.95	0.956	0.922	0.995	0.431	0.262	0.395
Compound_245	c1ccc(cc1)c1ccnc2c1ccc1c2nccc1c1ccccc1	0.783	0.746	0.952	0.777	0.436	0.901	0.877	0.732	0.982	0.832	0.989
Compound_246	COc1ccc2c(c1)c(c[nH]2)C[NH+](C)C	0.239	0.513	0.862	0.548	0.317	0.673	0.002	0.088	0.44	0.573	0.654
Compound_247	Oc1ccc(c(c1)O)N/N=C/1\C(=O)C=C(c2c1cccc2)S(=O)(=O)O	0.752	0.585	0.536	0.411	0.705	0.689	0.974	0.833	0.469	0.297	0.28
Compound_248	O=N(=O)c1c(C)[nH]c(=O)[nH]c1=O	0.261	0.394	0.077	0.376	0.143	0.149	0.576	0.716	0.856	0.578	0.664
Compound_249	c1ccc(cc1)P(c1ccccc1)CCP(c1ccccc1)c1ccccc1	0.555	0.541	0.55	0.488	0.984	0.602	0.999	0.808	0.892	0.996	0.824
Compound_250	CCOC(c1ccccc1)(OCC)OCC	0.464	0.186	0.908	0.549	0.068	0.384	0.995	0.085	0.53	0.98	0.349
Compound_251	N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.793	0.521	0.584	0.627	0.98	0.796	0.999	0.82	0.943	0.953	0.828
Compound_252	NCCNc1ccccc1	0.293	0.334	0.84	0.405	0.074	0.065	0.006	0.132	0.387	0.083	0.567
Compound_253	O=C(C(c1ccccc1)(c1ccccc1)O)OCc1ccccc1	0.173	0.559	0.452	0.488	0.843	0.821	0.977	0.232	0.262	0.039	0.844
Compound_254	CCN(CCNc1ccccc1)CC	0.144	0.367	0.495	0.16	0.058	0.049	0.001	0.215	0.387	0.381	0.14
Compound_255	CCCCCCCCNc1ccc(cc1)OC	0.395	0.344	0.92	0.515	0.266	0.635	0.002	0.325	0.956	0.511	0.315
Compound_256	CC(C1CCCCC1)(O)C	0.909	0.111	0.124	0.499	0.114	0.022	0.695	0.329	0.544	0.472	0.346
Compound_257	OCCN1CCC(CC1)C(=O)O	0.041	0.162	0.036	0.088	0.028	0.017	0.008	0.158	0.068	0.018	0.011
Compound_258	C=CCOc1ccccc1OCC	0.732	0.272	0.934	0.656	0.224	0.069	0.942	0.946	0.233	0.994	0.513
Compound_259	C1CC1Cc1ccccc1	0.674	0.21	0.333	0.541	0.173	0.111	0.995	0.584	0.824	1.0	0.568
Compound_260	Cc1cc(C)c(c(c1)C)C(=O)C	0.775	0.058	0.794	0.553	0.01	0.052	0.6	0.207	0.794	0.989	0.644
Compound_261	ClCc1ccc(cc1)c1ccc(cc1)CCl	0.958	0.564	0.902	0.831	0.645	0.83	0.995	0.96	0.794	0.989	0.943
Compound_262	ClCc1ccc(cc1)c1ccccc1	0.958	0.57	0.914	0.825	0.558	0.767	0.996	0.899	0.779	0.981	0.944
Compound_263	COCCOC(=O)NCO	0.232	0.123	0.114	0.327	0.043	0.038	0.01	0.164	0.431	0.013	0.287
Compound_264	OCCOC(=O)NCO	0.134	0.066	0.078	0.329	0.058	0.078	0.005	0.125	0.203	0.082	0.254
Compound_265	COc1ccc(cc1)Sc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.58	0.694	0.951	0.841	0.785	0.732	0.971	0.44	0.552	0.065	0.954
Compound_266	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=CC(=O)C1	0.66	0.679	0.455	0.162	0.385	0.599	0.009	0.443	0.165	0.007	0.402
Compound_267	Nc1[nH][nH]c(=S)n1	0.259	0.371	0.717	0.476	0.27	0.098	0.003	0.031	0.715	0.551	0.578
Compound_268	OC(=O)c1cscc1Br	0.518	0.318	0.7	0.37	0.421	0.418	0.998	0.6	0.785	0.848	0.666
Compound_269	OCCOCCOCCOC(=O)C=C	0.953	0.284	0.125	0.69	0.906	0.946	0.807	0.97	0.632	0.941	0.669
Compound_270	O=C(N1CCOCC1)CC(=O)C	0.084	0.246	0.193	0.535	0.018	0.078	0.052	0.068	0.411	0.416	0.146
Compound_271	CCN(C(=O)C(C(=O)C)(Cl)Cl)CC	0.411	0.148	0.229	0.664	0.294	0.655	0.897	0.968	0.383	0.891	0.823
Compound_272	BrCCCCCCCCCCCBr	0.989	0.055	0.313	0.647	0.317	0.105	0.995	0.966	0.791	1.0	0.952
Compound_273	n1c[nH]c(c1)CCNc1ncnc2c1[nH]cn2	0.32	0.601	0.797	0.286	0.461	0.697	0.007	0.196	0.546	0.01	0.305
Compound_274	CCOC(=O)C(=O)N(C)C	0.135	0.097	0.715	0.597	0.018	0.006	0.048	0.089	0.176	0.159	0.262
Compound_275	[O-]C(=O)c1ccc2c(c1)cc[nH]2	0.545	0.442	0.99	0.427	0.238	0.679	0.068	0.684	0.815	0.199	0.941
Compound_276	OC(=O)c1cccc2c1[nH]cc2	0.123	0.411	0.523	0.383	0.321	0.632	0.015	0.623	0.639	0.011	0.804
Compound_277	O=C1OCCCCCCOC(=O)c2c1cccc2	0.934	0.361	0.596	0.593	0.085	0.072	0.98	0.044	0.61	0.988	0.949
Compound_278	ClCC(C(Cl)Cl)(Cl)Cl	0.943	0.09	0.922	0.602	0.571	0.929	0.99	0.775	0.658	0.998	0.954
Compound_279	ClCCC(=O)CCl	0.946	0.058	0.107	0.65	0.4	0.166	0.995	0.997	0.904	0.999	0.994
Compound_280	COc1cc(OC)ccc1NC(=O)CC(=O)C	0.303	0.341	0.94	0.583	0.264	0.124	0.118	0.057	0.462	0.166	0.094
Compound_281	COc1cc(OC)c(cc1NC(=O)CC(=O)C)Cl	0.444	0.417	0.96	0.607	0.448	0.441	0.79	0.305	0.439	0.831	0.148
Compound_282	CC(N(C(C)C)CCOC(=O)C(=C)C)C	0.114	0.06	0.059	0.115	0.294	0.02	0.013	0.16	0.716	0.423	0.734
Compound_283	CCCCC(=O)c1ccc(cc1)OC	0.866	0.206	0.634	0.63	0.292	0.93	0.879	0.343	0.474	0.4	0.46
Compound_284	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C	0.977	0.99	0.015	0.754	0.99	0.95	0.594	0.99	0.854	0.812	0.559
Compound_285	COc1ccc(cc1)C1(CC1)C#N	0.807	0.337	0.603	0.693	0.626	0.469	0.648	0.332	0.534	0.72	0.812
Compound_286	COc1ccc(cc1)C1(CC1)C(=O)O	0.095	0.404	0.412	0.322	0.521	0.348	0.848	0.009	0.297	0.109	0.065
Compound_287	CCCCCCCCOCCC#N	0.971	0.173	0.104	0.617	0.228	0.164	0.98	0.971	0.739	0.981	0.85
Compound_288	CCCCCCCCCCOCCC#N	0.974	0.173	0.104	0.617	0.228	0.164	0.98	0.971	0.739	0.981	0.85
Compound_289	N#CCCOC1CCCCC1	0.917	0.183	0.075	0.507	0.215	0.249	0.981	0.956	0.573	0.849	0.913
Compound_290	CCCOCCCN	0.069	0.099	0.071	0.375	0.01	0.015	0.004	0.001	0.363	0.868	0.27
Compound_291	CCCCCCOCCCN	0.159	0.127	0.029	0.421	0.018	0.046	0.005	0.025	0.517	0.95	0.263
Compound_292	N#CCNc1ccc(cc1)C	0.655	0.293	0.863	0.479	0.179	0.208	0.013	0.388	0.84	0.107	0.766
Compound_293	NNc1ccccc1Br	0.893	0.388	0.771	0.594	0.623	0.591	0.99	0.846	0.645	0.881	0.333
Compound_294	Clc1ccc2c(c1)[nH]c(c2)C(=O)O	0.589	0.354	0.225	0.439	0.756	0.612	0.954	0.361	0.811	0.106	0.794
Compound_295	NNC(=O)c1cccc(c1)Cl	0.627	0.252	0.963	0.442	0.094	0.669	0.978	0.33	0.511	0.292	0.181
Compound_296	CCCCCCCCCCCCCCCc1cc(O)cc(c1C)O	0.965	0.383	0.698	0.544	0.71	0.709	0.808	0.941	0.967	0.964	0.818
Compound_297	CC1=C(C)CCCC1	0.98	0.248	0.702	0.532	0.106	0.048	0.991	0.977	0.94	0.996	0.626
Compound_298	CCCCCCCC(=O)c1ccccc1	0.956	0.11	0.587	0.525	0.043	0.186	0.696	0.92	0.669	0.999	0.767
Compound_299	CCCCCCCCCCCC(=O)c1ccccc1	0.956	0.11	0.587	0.525	0.064	0.275	0.94	0.92	0.712	0.999	0.767
Compound_300	CCCC(C(C)C)(C)C	0.949	0.088	0.58	0.582	0.116	0.023	0.907	0.769	0.812	0.998	0.751
Compound_301	CCC(CC(C)C)(C)C	0.949	0.069	0.705	0.459	0.116	0.037	0.957	0.476	0.701	0.999	0.734
Compound_302	CCC(C(C)(C)C)CC	0.909	0.056	0.232	0.471	0.108	0.014	0.903	0.539	0.878	0.999	0.745
Compound_303	CCCC(CCC)N	0.267	0.044	0.091	0.4	0.017	0.044	0.002	0.018	0.748	0.93	0.15
Compound_304	N#CCCCCCCCC#N	0.997	0.235	0.183	0.53	0.408	0.136	0.987	0.975	0.764	0.992	0.883
Compound_305	O=Nc1ccc(cc1O)N(C)C	0.894	0.359	0.94	0.575	0.652	0.499	0.828	0.857	0.63	0.972	0.775
Compound_306	CC(=O)Nc1ccc(cc1)SSc1ccc(cc1)NC(=O)C	0.623	0.534	0.821	0.54	0.677	0.711	0.646	0.089	0.698	0.964	0.741
Compound_307	CCOc1ccc(cc1)C(=O)C	0.715	0.169	0.846	0.697	0.308	0.924	0.872	0.885	0.411	0.621	0.53
Compound_308	CCCCCCCCCCCC(=O)OC(CO)CO	0.843	0.104	0.063	0.574	0.094	0.059	0.344	0.174	0.076	0.96	0.357
Compound_309	CCCC1CCCCC1	0.993	0.084	0.294	0.561	0.123	0.047	0.988	0.905	0.891	1.0	0.431
Compound_310	CCCCC1CCCCC1	0.993	0.102	0.294	0.561	0.123	0.047	0.988	0.905	0.98	1.0	0.405
Compound_311	CC(CC1CCCCC1)C	0.993	0.068	0.763	0.476	0.135	0.042	0.983	0.88	0.887	0.996	0.241
Compound_312	Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C	0.952	0.549	0.951	0.643	0.94	0.909	0.989	0.996	0.957	0.998	0.918
Compound_313	SCC(C)(C)C	0.734	0.057	0.113	0.47	0.096	0.113	0.991	0.582	0.931	0.989	0.792
Compound_314	OB(c1ccc(cc1)Cl)O	0.904	0.184	0.745	0.635	0.822	0.69	0.997	0.382	0.829	0.908	0.736
Compound_315	COC(=O)c1ccc(cc1)C(=O)O	0.583	0.087	0.416	0.363	0.073	0.23	0.889	0.055	0.227	0.015	0.16
Compound_316	CCN(c1ccc(cc1)c1nnc(o1)c1ccc(cc1)N(CC)CC)CC	0.097	0.739	0.892	0.747	0.435	0.654	0.168	0.979	0.592	0.943	0.401
Compound_317	CCCCOC(=O)CNC(=O)n1c(N=N#N)nc2c1cccc2	0.233	0.659	0.907	0.517	0.42	0.6	0.012	0.417	0.464	0.04	0.456
Compound_318	CCCCCCCCC(=O)OC(=O)CCCCCCCC	0.85	0.013	0.291	0.604	0.091	0.056	0.999	0.928	0.198	0.962	0.867
Compound_319	COC1=CC(=O)CCC1	0.867	0.348	0.177	0.563	0.082	0.086	0.952	0.812	0.352	0.887	0.762
Compound_320	Nc1nc(C)c2c(n1)nc[nH]2	0.519	0.688	0.549	0.276	0.238	0.756	0.003	0.317	0.433	0.428	0.5
Compound_321	CC(=O)OC(=C)C(=C)C	0.871	0.157	0.376	0.581	0.166	0.014	0.854	0.982	0.959	0.998	0.956
Compound_322	NC(=O)C1=Cc2c(C1)cccc2	0.273	0.516	0.216	0.303	0.041	0.075	0.889	0.015	0.605	0.743	0.676
Compound_323	OC1(CCNCC1)c1cccc(c1)C(F)(F)F	0.022	0.303	0.088	0.378	0.041	0.048	0.028	0.041	0.139	0.011	0.085
Compound_324	O=C(c1cccnc1)OC(=O)c1cccnc1	0.162	0.675	0.912	0.518	0.02	0.188	0.029	0.004	0.102	0.052	0.92
Compound_325	O=C(c1ccccn1)OC(=O)c1ccccn1	0.226	0.66	0.554	0.503	0.083	0.375	0.04	0.931	0.797	0.191	0.948
Compound_326	C=CCOCCOC(=O)C(=C)C	0.977	0.169	0.35	0.683	0.706	0.263	0.999	0.998	0.724	0.999	0.902
Compound_327	COc1cccs1	0.564	0.396	0.791	0.505	0.176	0.412	0.994	0.134	0.936	0.981	0.39
Compound_328	CCCCCCCCCC(CCCCCCCCC)O	0.928	0.036	0.059	0.567	0.091	0.159	0.983	0.622	0.586	0.972	0.523
Compound_329	c1ccc(cc1)c1nc2ccccc2nc1c1ccccc1	0.919	0.706	0.973	0.851	0.871	0.736	0.985	0.893	0.728	0.772	0.986
Compound_330	COC(=O)c1c(O)cc(cc1O)C	0.705	0.184	0.957	0.539	0.355	0.329	0.294	0.16	0.774	0.113	0.108
Compound_331	COc1cc(cc(c1C(=O)O)OC)C(=O)O	0.233	0.151	0.166	0.25	0.347	0.137	0.269	0.081	0.542	0.05	0.266
Compound_332	CN(C=C(C#N)C#N)C	0.737	0.222	0.02	0.223	0.188	0.014	0.012	0.946	0.659	0.781	0.815
Compound_333	SCC(=O)OC1CCCCC1	0.749	0.223	0.022	0.482	0.215	0.499	0.989	0.117	0.791	0.811	0.5
Compound_334	O=c1[nH]cccc1O	0.129	0.361	0.117	0.49	0.462	0.143	0.414	0.055	0.539	0.078	0.225
Compound_335	C=CC(=O)OC1CCCC1	0.981	0.31	0.102	0.602	0.822	0.776	0.999	0.996	0.726	0.989	0.646
Compound_336	O=C(C(=C)C)OC1CCCC1	0.965	0.375	0.047	0.538	0.418	0.084	0.981	0.76	0.77	0.997	0.82
Compound_337	CCCCCCCCCCCCCCCCN(C(=O)c1ccc2c(c1O)cccc2)c1cc(cc(c1)C(=O)O)C(=O)O	0.54	0.773	0.097	0.416	0.768	0.977	0.914	0.518	0.536	0.817	0.525
Compound_338	Ic1ccc(c(c1)O)C(=O)O	0.396	0.227	0.072	0.373	0.346	0.115	0.078	0.076	0.229	0.709	0.211
Compound_339	COc1ccc(cc1O)N	0.78	0.269	0.843	0.599	0.424	0.201	0.986	0.775	0.511	0.467	0.87
Compound_340	ONC(=O)C(=O)NO	0.425	0.188	0.757	0.369	0.124	0.021	0.003	0.148	0.138	0.911	0.262
Compound_341	CCc1ccc(cc1O)C	0.671	0.154	0.916	0.639	0.26	0.172	0.646	0.961	0.049	0.923	0.205
Compound_342	CCc1ccc(c(c1)O)C	0.731	0.14	0.821	0.644	0.26	0.172	0.646	0.971	0.541	0.958	0.346
Compound_343	CC(c1cc(C(C)C)c(c(c1)C(=O)Oc1ccccc1)O)C	0.608	0.662	0.094	0.665	0.883	0.849	0.764	0.044	0.704	0.622	0.395
Compound_344	ClC(=O)c1c(C)onc1c1ccccc1	0.822	0.605	0.924	0.783	0.709	0.518	0.969	0.925	0.921	0.244	0.919
Compound_345	Clc1ccc2c(c1)[nH]nc2N	0.193	0.647	0.929	0.459	0.607	0.67	0.933	0.167	0.86	0.196	0.306
Compound_346	O=C1OC(c2c1cccc2)(C)C	0.641	0.236	0.701	0.557	0.105	0.07	0.919	0.096	0.519	0.816	0.361
Compound_347	OC1c2ccccc2c2c1cccc2	0.577	0.839	0.52	0.705	0.414	0.649	0.596	0.879	0.503	0.975	0.946
Compound_348	C(CC1CCNCC1)CC1CCNCC1	0.287	0.173	0.035	0.37	0.014	0.054	0.0	0.044	0.493	0.021	0.057
Compound_349	N#Cc1cc(I)c(c(c1)I)OC(=O)C	0.87	0.207	0.802	0.73	0.863	0.286	0.796	0.895	0.451	0.719	0.701
Compound_350	OCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.702	0.521	0.8	0.738	0.936	0.88	0.895	0.666	0.317	0.917	0.746
Compound_351	CN(C(=S)Sc1ccc(cc1)N(=O)=O)C	0.804	0.273	0.501	0.659	0.268	0.639	0.979	0.966	0.432	1.0	0.844
Compound_352	O=N(=O)c1ccc(o1)/C=N/NC(=O)c1cc(cc(c1O)N(=O)=O)N(=O)=O	0.454	0.496	0.961	0.488	0.75	0.669	0.091	0.995	0.408	0.899	0.933
Compound_353	C#CC1(O)CC[C@@H]2C1(C)CC[C@H]1C2CC=C2C1CCCC2	0.983	0.99	0.085	0.374	0.926	0.833	0.026	0.956	0.456	0.992	0.279
Compound_354	CCCCC#CC(=O)OCC	0.676	0.122	0.739	0.667	0.137	0.865	0.999	0.835	0.578	0.785	0.654
Compound_355	CCCCCCCOC(=O)/C=C/C	0.984	0.009	0.234	0.786	0.722	0.184	0.999	0.994	0.959	1.0	0.942
Compound_356	N#Cc1c(OC)cccc1OC	0.888	0.149	0.873	0.678	0.474	0.057	0.653	0.095	0.902	0.508	0.748
Compound_357	CCC(=O)Nc1ccc(cc1)O	0.536	0.239	0.61	0.46	0.474	0.098	0.097	0.179	0.555	0.008	0.087
Compound_358	NC(=O)NS(=O)(=O)c1ccc(cc1)C	0.059	0.14	0.002	0.051	0.148	0.079	0.049	0.001	0.314	0.0	0.069
Compound_359	ClC(C(=O)C)C(=O)C	0.963	0.147	0.552	0.622	0.294	0.112	0.999	0.991	0.567	0.822	0.974
Compound_360	BrCC(=O)Nc1ccc(cc1C(=O)c1ccccn1)Br	0.282	0.481	0.949	0.607	0.683	0.652	0.003	0.985	0.457	0.681	0.311
Compound_361	O=N(=O)c1cc(C)c(c(c1)C)N	0.838	0.144	0.972	0.639	0.049	0.506	0.982	0.915	0.85	0.977	0.762
Compound_362	ClC(=O)Oc1cc(Cl)c(cc1Cl)Cl	0.883	0.185	0.871	0.775	0.639	0.637	0.949	0.982	0.657	0.994	0.507
Compound_363	O=N(=O)c1ccccc1S(=O)(=O)Cl	0.94	0.333	0.914	0.703	0.387	0.249	0.975	0.98	0.562	0.939	0.627
Compound_364	CCCCCCCCCCCCCCCC(=O)OCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_365	CCC(=O)c1ccc(cc1)NC(=O)C	0.83	0.329	0.652	0.512	0.065	0.85	0.907	0.201	0.403	0.234	0.444
Compound_366	CNCCCNCCCN	0.044	0.123	0.017	0.27	0.01	0.004	0.001	0.023	0.244	0.052	0.271
Compound_367	O=N(=O)c1ccccc1CCc1ccccc1N(=O)=O	0.843	0.588	0.757	0.563	0.556	0.83	0.999	0.987	0.455	0.999	0.928
Compound_368	NCc1c(Cl)c(CN)c(c(c1Cl)Cl)Cl	0.537	0.208	0.378	0.511	0.444	0.734	0.01	0.644	0.79	0.36	0.201
Compound_369	CCC1=NCCS1	0.204	0.359	0.391	0.699	0.092	0.059	0.395	0.403	0.599	0.801	0.684
Compound_370	O=c1ccc(=O)n([nH]1)c1ccccc1	0.448	0.512	0.399	0.562	0.539	0.758	0.956	0.004	0.881	0.076	0.414
Compound_371	O=c1[nH]n(c2ccccc2)c(=O)cc1Cl	0.768	0.524	0.378	0.607	0.652	0.824	0.99	0.022	0.859	0.197	0.267
Compound_372	Brc1cnn(c(=O)c1Cl)c1ccccc1	0.429	0.481	0.67	0.471	0.732	0.583	0.982	0.071	0.864	0.09	0.406
Compound_373	S=C1NNC(C(=O)N1)(C)C	0.075	0.317	0.725	0.219	0.045	0.299	0.03	0.048	0.425	0.097	0.252
Compound_374	OCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1	0.459	0.499	0.687	0.539	0.966	0.722	0.866	0.194	0.154	0.855	0.899
Compound_375	ClCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1	0.536	0.495	0.847	0.743	0.976	0.936	0.825	0.861	0.422	0.993	0.995
Compound_376	Clc1nc(Cl)nc(n1)c1ccccc1	0.825	0.651	0.987	0.844	0.383	0.84	0.369	0.907	0.913	0.456	0.118
Compound_377	OCCOC(=O)CCCCC(=O)OCCO	0.597	0.054	0.109	0.686	0.134	0.245	0.056	0.628	0.241	0.659	0.719
Compound_378	OCc1cccc(c1)OCc1ccccc1	0.466	0.709	0.687	0.608	0.577	0.253	0.96	0.226	0.27	0.278	0.866
Compound_379	O=Cc1cccc(c1)OCc1ccccc1	0.578	0.764	0.447	0.677	0.398	0.67	0.995	0.453	0.453	0.635	0.937
Compound_380	CCCCC1(CCCC)C(=O)NC(=O)NC1=O	0.425	0.363	0.119	0.347	0.065	0.119	0.003	0.137	0.318	0.129	0.146
Compound_381	BrC(S(=O)(=O)c1ccccc1)(Br)Br	0.884	0.363	0.698	0.684	0.101	0.291	0.996	0.728	0.532	0.996	0.436
Compound_382	OCc1cc(Cl)cc(c1O)CO	0.263	0.228	0.155	0.646	0.225	0.281	0.086	0.733	0.681	0.822	0.313
Compound_383	CCOc1ccc(cc1N)NC(=O)C	0.115	0.426	0.947	0.68	0.153	0.21	0.12	0.016	0.574	0.017	0.284
Compound_384	CCCC(=O)c1c(C)cc(cc1C)C(C)(C)C	0.704	0.195	0.492	0.56	0.043	0.147	0.292	0.285	0.833	0.974	0.667
Compound_385	[O-]S(=O)(=O)c1ccc(cc1)N=Nc1ccc(cc1)Nc1ccccc1	0.967	0.286	0.986	0.556	0.802	0.687	0.427	0.997	0.394	0.495	0.164
Compound_386	CC(=O)c1cc(Cl)c(c(c1)Cl)O	0.95	0.168	0.667	0.619	0.844	0.72	0.979	0.84	0.749	0.976	0.616
Compound_387	CCCCOC(=O)CN=C=O	0.411	0.088	0.375	0.687	0.055	0.014	0.356	0.838	0.644	0.984	0.436
Compound_388	O=C1C=CC(=O)N1c1ccc(cc1)C(=O)O	0.373	0.47	0.164	0.455	0.101	0.543	0.74	0.738	0.464	0.616	0.118
Compound_389	O=C1C=CC(=O)N1c1cccc(c1)C(=O)O	0.247	0.47	0.182	0.434	0.101	0.158	0.284	0.451	0.54	0.616	0.118
Compound_390	Cc1cc(C)cc(c1)c1ccccc1	0.902	0.527	0.949	0.729	0.109	0.201	0.946	0.899	0.892	0.982	0.732
Compound_391	Cc1cc2c(c3c1cccc3)ccc1c2cccc1	0.952	0.562	0.944	0.63	0.813	0.695	0.996	0.997	0.938	0.999	0.918
Compound_392	Cc1ccc2c(c1)occ2	0.281	0.493	0.939	0.568	0.019	0.468	0.394	0.739	0.615	0.997	0.764
Compound_393	Cc1cccc2c1occ2	0.41	0.493	0.934	0.54	0.013	0.453	0.315	0.907	0.536	0.997	0.764
Compound_394	COc1cc(C)ccc1C	0.536	0.081	0.858	0.624	0.042	0.056	0.687	0.059	0.813	0.987	0.625
Compound_395	Cc1ccc(cc1)Oc1ccccc1	0.861	0.689	0.855	0.592	0.457	0.888	0.82	0.4	0.812	0.993	0.792
Compound_396	CCCCCCCCc1cc(O)ccc1O	0.895	0.359	0.672	0.561	0.604	0.092	0.528	0.955	0.89	0.975	0.653
Compound_397	CCCCCCCCCCCCCCCCCCc1cc(O)ccc1O	0.895	0.359	0.672	0.561	0.687	0.261	0.878	0.955	0.89	0.975	0.653
Compound_398	CCCCOCC(C)C	0.775	0.094	0.065	0.571	0.051	0.041	0.966	0.163	0.611	0.999	0.925
Compound_399	Clc1ccccc1c1nc(c([nH]1)c1ccccc1)c1ccccc1	0.655	0.658	0.853	0.662	0.867	0.832	0.879	0.28	0.89	0.116	0.312
Compound_400	O=N(=O)c1cc(cc(c1NN(c1ccccc1)c1ccccc1)N(=O)=O)N(=O)=O	0.91	0.635	0.874	0.614	0.895	0.641	0.911	0.96	0.474	0.992	0.973
Compound_401	O=P(OCc1ccccc1)(OCc1ccccc1)OCc1ccccc1	0.813	0.497	0.88	0.54	0.712	0.193	0.997	0.837	0.657	0.993	0.728
Compound_402	O=C1CC(=C2C(=O)c3c(C2=O)cccc3)c2c1cccc2	0.575	0.669	0.723	0.481	0.5	0.867	0.774	0.813	0.873	0.19	0.997
Compound_403	C/C(=C\C)/CCO	0.771	0.097	0.15	0.515	0.043	0.007	0.714	0.375	0.214	0.176	0.828
Compound_404	C=CC(=O)Nc1ccc(cc1)C(=O)N	0.69	0.359	0.696	0.566	0.062	0.801	0.848	0.716	0.682	0.685	0.81
Compound_405	OCCNCC(C)C	0.003	0.059	0.005	0.231	0.007	0.002	0.0	0.063	0.034	0.103	0.038
Compound_406	CCOC(=O)CC(=O)C(C)(C)C	0.711	0.02	0.587	0.598	0.153	0.086	0.927	0.671	0.359	0.473	0.925
Compound_407	O=Cc1cccc(c1)N	0.818	0.251	0.623	0.571	0.031	0.3	0.99	0.226	0.852	0.857	0.776
Compound_408	Oc1ccc2c(c1Sc1c(O)ccc3c1cccc3)cccc2	0.69	0.574	0.946	0.695	0.82	0.678	0.995	0.971	0.786	0.994	0.98
Compound_409	COc1cccc2c1OCCO2	0.264	0.621	0.833	0.593	0.5	0.051	0.803	0.045	0.863	0.231	0.78
Compound_410	ClC(=O)c1ccc(cc1)C(C)(C)C	0.883	0.168	0.75	0.698	0.15	0.166	0.989	0.989	0.856	0.994	0.697
Compound_411	ClC(=O)c1ccc(cc1)I	0.94	0.176	0.742	0.698	0.13	0.268	0.999	0.987	0.644	0.997	0.559
Compound_412	COc1cccc(c1)C(=O)Cl	0.674	0.177	0.847	0.781	0.163	0.18	0.735	0.134	0.45	0.92	0.655
Compound_413	Cc1cccc(c1)C(=O)Cl	0.877	0.143	0.915	0.691	0.039	0.087	0.994	0.975	0.853	0.998	0.645
Compound_414	Brc1cccc(c1)C(=O)Cl	0.978	0.133	0.864	0.717	0.558	0.45	0.999	0.99	0.659	0.999	0.735
Compound_415	Ic1cccc(c1)C(=O)Cl	0.941	0.176	0.864	0.717	0.13	0.268	0.999	0.99	0.577	0.997	0.559
Compound_416	OOC(=O)c1ccc(cc1)C(C)(C)C	0.78	0.158	0.779	0.592	0.097	0.265	0.937	0.139	0.75	0.166	0.285
Compound_417	OOC(=O)c1ccccc1N(=O)=O	0.922	0.237	0.841	0.593	0.116	0.258	0.897	0.963	0.537	0.89	0.822
Compound_418	CCN(CCSC(=N)N)CC	0.018	0.225	0.065	0.164	0.034	0.13	0.002	0.083	0.341	0.554	0.219
Compound_419	OC(=O)CCCCC(=O)C(=O)O	0.334	0.016	0.092	0.123	0.017	0.019	0.316	0.108	0.233	0.018	0.055
Compound_420	CC(=C)c1ccc(cc1)Cl	0.965	0.574	0.571	0.629	0.309	0.392	0.997	0.867	0.83	0.998	0.427
Compound_421	Clc1cccc(c1)C(=C)C	0.958	0.574	0.717	0.661	0.258	0.162	0.997	0.884	0.635	0.998	0.427
Compound_422	CCOC(c1ccccc1)(C)C	0.483	0.133	0.908	0.541	0.074	0.149	0.835	0.124	0.496	0.971	0.667
Compound_423	CC(=O)Nc1c(I)c(C(=O)O)c(c(c1I)N)I	0.039	0.458	0.041	0.267	0.172	0.206	0.028	0.006	0.174	0.023	0.122
Compound_424	CC(COC(=O)COc1ccc(cc1C)Cl)C	0.063	0.191	0.827	0.7	0.09	0.113	0.325	0.945	0.473	0.988	0.163
Compound_425	CCCCOC(=O)COc1ccc(cc1C)Cl	0.138	0.253	0.872	0.778	0.087	0.105	0.131	0.967	0.56	0.999	0.616
Compound_426	OC(=O)CNCc1ccccc1	0.035	0.15	0.071	0.149	0.034	0.01	0.005	0.008	0.108	0.002	0.017
Compound_427	ClC(=O)CCN1C(=O)c2c(C1=O)cccc2	0.555	0.498	0.469	0.661	0.069	0.255	0.231	0.969	0.399	0.079	0.797
Compound_428	CCOC(=O)Cc1ccc(cc1)O	0.316	0.209	0.568	0.706	0.61	0.681	0.919	0.328	0.271	0.135	0.348
Compound_429	OCCCOCCCOC(=O)c1ccccc1O	0.468	0.31	0.055	0.57	0.333	0.186	0.232	0.02	0.117	0.854	0.144
Compound_430	CCOC(=O)C1CCC(CC1)O	0.429	0.224	0.073	0.584	0.216	0.052	0.82	0.253	0.228	0.606	0.059
Compound_431	CCOP(=S)(Oc1ccc(c(c1)C)SC)OCC	0.599	0.543	0.982	0.714	0.125	0.279	0.939	0.089	0.312	0.998	0.547
Compound_432	N#Cc1ccccc1C(=O)N	0.869	0.19	0.201	0.348	0.17	0.077	0.756	0.004	0.801	0.256	0.734
Compound_433	CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	0.877	0.141	0.266	0.415	0.178	0.196	0.986	0.089	0.62	0.808	0.843
Compound_434	ClC(=O)OCC(Br)(Br)Br	0.903	0.027	0.429	0.611	0.163	0.2	0.976	0.945	0.885	0.987	0.988
Compound_435	NC(=O)Cc1ccc(cc1)O	0.047	0.213	0.059	0.325	0.096	0.753	0.331	0.011	0.533	0.001	0.034
Compound_436	CC(NC(=S)N)C	0.059	0.091	0.518	0.468	0.011	0.096	0.001	0.498	0.234	0.82	0.433
Compound_437	COc1cc(cc(c1OC)OC)C(=O)OC(=O)c1cc(OC)c(c(c1)OC)OC	0.608	0.702	0.971	0.631	0.796	0.432	0.974	0.046	0.734	0.045	0.779
Compound_438	C(=C/C=C/c1ccccc1)C=Cc1ccccc1	0.928	0.631	0.913	0.751	0.303	0.605	1.0	0.953	0.968	0.996	0.882
Compound_439	Cc1ccc2c(c1)sc(n2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C	0.863	0.794	1.001	0.84	0.733	0.869	0.992	0.991	0.893	0.918	0.598
Compound_440	Cc1ncccc1C(=O)OCC	0.13	0.346	0.959	0.491	0.033	0.088	0.035	0.009	0.337	0.013	0.645
Compound_441	COc1cc(OC)cc(c1)C(=O)N	0.377	0.262	0.663	0.418	0.061	0.185	0.057	0.002	0.79	0.005	0.025
Compound_442	CCOC(=O)C(C(=O)OCC)CCC#N	0.889	0.078	0.232	0.67	0.291	0.098	0.68	0.871	0.353	0.719	0.922
Compound_443	Cc1cc2ccccc2c(n1)C	0.811	0.588	0.985	0.573	0.259	0.651	0.56	0.99	0.593	0.788	0.901
Compound_444	COc1ccc(nn1)Cl	0.709	0.225	0.675	0.579	0.165	0.247	0.94	0.272	0.906	0.363	0.302
Compound_445	Clc1ncccn1	0.804	0.217	0.678	0.489	0.157	0.153	0.059	0.693	0.756	0.753	0.05
Compound_446	CCCCCCCC(c1ccccc1)(c1ccccc1)O	0.676	0.479	0.434	0.542	0.431	0.477	0.291	0.482	0.499	0.979	0.815
Compound_447	O=C(Nc1ccc(cc1Cl)Cl)CC(=O)C	0.86	0.403	0.96	0.631	0.346	0.561	0.998	0.599	0.441	0.92	0.346
Compound_448	COc1cccc(n1)Cl	0.823	0.145	0.746	0.571	0.1	0.135	0.952	0.563	0.896	0.859	0.238
Compound_449	OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.654	0.613	0.827	0.632	0.447	0.963	0.986	0.802	0.883	0.08	0.974
Compound_450	NC(=O)C1(O)C(Cl)(Cl)CCCC1(Cl)Cl	0.168	0.276	0.025	0.385	0.129	0.537	0.792	0.167	0.316	0.073	0.225
Compound_451	CCCCCCCCCCCCOC(=O)CCS(=O)CCC(=O)OCCCCCCCCCCCC	0.693	0.028	0.278	0.731	0.288	0.146	0.97	0.427	0.453	0.999	0.536
Compound_452	CCCOC(=O)CCCC(=O)OCCC	0.62	0.018	0.465	0.689	0.106	0.034	0.978	0.557	0.31	0.997	0.879
Compound_453	C(Cc1ccncc1)Cc1ccncc1	0.332	0.621	0.282	0.531	0.021	0.782	0.003	0.049	0.872	0.83	0.821
Compound_454	[O-]C(=O)Cc1ccc2c(c1)OCCO2	0.05	0.458	0.492	0.397	0.518	0.112	0.914	0.886	0.264	0.921	0.936
Compound_455	CCOc1ccc(cc1)C(C)(C)C	0.655	0.117	0.821	0.655	0.487	0.904	0.512	0.933	0.845	0.975	0.458
Compound_456	CCOC(=O)c1cc(OC)cc(c1)OC	0.553	0.204	0.993	0.721	0.327	0.028	0.913	0.037	0.546	0.307	0.362
Compound_457	N#CCC1=C(C)C(CC1)(C)C	0.983	0.391	0.446	0.565	0.682	0.139	0.519	0.972	0.773	0.352	0.914
Compound_458	CCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1	0.975	0.168	0.619	0.519	0.128	0.887	0.972	0.636	0.772	0.974	0.873
Compound_459	NNc1ccc(nn1)Cl	0.238	0.39	0.884	0.579	0.163	0.642	0.131	0.85	0.91	0.073	0.091
Compound_460	Oc1cccc2c1cccc2S(=O)(=O)N	0.482	0.244	0.038	0.325	0.214	0.645	0.232	0.043	0.379	0.015	0.235
Compound_461	CNc1n(C)nc2c1CCCC2	0.212	0.431	0.219	0.382	0.116	0.499	0.013	0.012	0.863	0.031	0.087
Compound_462	CC(=NOC(=O)c1ccccc1)C(=O)c1ccccc1	0.59	0.69	0.805	0.597	0.231	0.838	0.985	0.303	0.699	0.956	0.858
Compound_463	COC(=O)C(CBr)Br	0.82	0.047	0.406	0.666	0.65	0.094	0.999	0.999	0.557	0.94	0.928
Compound_464	OC(=O)c1cccc2c1c(Br)ccc2	0.791	0.38	0.737	0.479	0.553	0.797	0.997	0.652	0.698	0.94	0.895
Compound_465	COC(=O)c1cc(ccc1[O-])N(=O)=O	0.801	0.289	0.934	0.634	0.418	0.306	0.562	0.548	0.484	0.946	0.846
Compound_466	CCOC(=O)c1cc(Cl)c(c(c1)Cl)O	0.744	0.165	0.974	0.649	0.936	0.715	0.968	0.134	0.456	0.851	0.37
Compound_467	Cc1cccc2c1Cc1c2cccc1	0.86	0.612	0.916	0.751	0.201	0.378	0.845	0.975	0.869	0.998	0.941
Compound_468	CCCCCCCCCCC(=O)OCC=C	0.975	0.009	0.516	0.688	0.551	0.081	0.997	0.996	0.094	1.0	0.94
Compound_469	CCCCCC(CCCCC)(C)C	0.993	0.108	0.329	0.602	0.164	0.062	0.984	0.986	0.954	1.0	0.827
Compound_470	COC(=O)CCCCCCCCCCC(=O)OC	0.912	0.002	0.296	0.58	0.057	0.013	0.985	0.948	0.196	0.913	0.84
Compound_471	CCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.056	0.011	0.995	0.93	0.288	0.994	0.862
Compound_472	CCCCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.056	0.011	0.995	0.93	0.288	0.994	0.862
Compound_473	CCCCCCCCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.071	0.044	1.0	0.93	0.288	0.994	0.862
Compound_474	CCCCCCCCCCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.071	0.044	1.0	0.93	0.288	0.994	0.862
Compound_475	COC(=O)CCCCCC(=O)OC	0.773	0.002	0.296	0.58	0.043	0.009	0.977	0.948	0.203	0.913	0.84
Compound_476	COC(=O)CCCCCCC(=O)OC	0.841	0.002	0.296	0.58	0.057	0.013	0.985	0.948	0.319	0.913	0.84
Compound_477	C1Cc2ccc3c4c2c(C1)ccc4CCC3	0.588	0.647	0.838	0.54	0.686	0.569	0.998	0.765	0.956	0.999	0.914
Compound_478	Cc1cc2ccccc2cc1O	0.845	0.767	0.958	0.608	0.586	0.907	0.727	0.997	0.846	0.999	0.951
Compound_479	O=C(c1ccc2c(c1)C(=O)OC2=O)OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O	0.544	0.526	0.978	0.605	0.537	0.322	0.997	0.004	0.589	0.297	0.973
Compound_480	CC(=O)OC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)COC(=O)c1ccc2c(c1)C(=O)OC2=O	0.465	0.59	0.895	0.645	0.416	0.226	0.988	0.029	0.608	0.407	0.97
Compound_481	COC(=O)C(=C(C(=O)OC)C(=O)OC)C(=O)OC	0.888	0.074	0.413	0.534	0.307	0.103	0.888	0.984	0.899	0.972	0.981
Compound_482	COC(=O)CCC(C(=O)OC)C(=O)OC	0.655	0.003	0.263	0.588	0.072	0.027	0.865	0.949	0.371	0.03	0.841
Compound_483	N#[N+]c1ccccc1Cl	0.972	0.354	0.885	0.623	0.203	0.156	1.0	0.51	0.962	0.993	0.724
Compound_484	Cc1onc2c1c(n[nH]c2=O)c1ccccc1	0.29	0.702	0.953	0.609	0.707	0.66	0.332	0.522	0.844	0.065	0.637
Compound_485	ClCc1cccc2c1cccc2CCl	0.959	0.597	0.954	0.676	0.584	0.654	0.991	0.968	0.998	0.999	0.989
Compound_486	Cc1nc2c([nH]1)c(=O)[nH]c(=O)[nH]2	0.243	0.32	0.766	0.378	0.2	0.708	0.001	0.161	0.49	0.005	0.168
Compound_487	ClC(=O)OCC(Cl)(Cl)Cl	0.907	0.025	0.429	0.611	0.087	0.343	0.937	0.945	0.287	0.969	0.985
Compound_488	N#Cc1ccc(c(c1)O)O	0.946	0.176	0.59	0.673	0.812	0.118	0.902	0.989	0.336	0.366	0.874
Compound_489	ClCC(=O)c1ccc(c(c1O)O)O	0.986	0.215	0.645	0.711	0.955	0.777	0.491	0.974	0.694	0.937	0.658
Compound_490	Brc1ccc(c(c1)O)O	0.978	0.141	0.676	0.609	0.678	0.563	0.991	0.758	0.397	0.995	0.921
Compound_491	O=C1OC(=O)C(C1)(C)C	0.67	0.153	0.27	0.517	0.08	0.027	0.983	0.98	0.762	0.023	0.456
Compound_492	O=C/C=C/c1ccc(cc1)N(=O)=O	0.976	0.236	0.881	0.763	0.366	0.612	1.0	0.967	0.869	0.998	0.873
Compound_493	CC(OC(C)(C)C)C	0.843	0.048	0.057	0.496	0.034	0.024	0.769	0.828	0.907	0.996	0.86
Compound_494	ClC(C1OC(OC(O1)C(Cl)Cl)C(Cl)Cl)Cl	0.874	0.145	0.605	0.666	0.066	0.21	0.948	0.996	0.72	0.819	0.396
Compound_495	O=Cc1ccc(cc1)N(CCC#N)CCC#N	0.599	0.441	0.081	0.511	0.255	0.716	0.145	0.935	0.742	0.92	0.95
Compound_496	CC(c1ccc(cc1)I)C	0.825	0.186	0.645	0.597	0.198	0.124	0.949	0.305	0.52	0.984	0.14
Compound_497	C#CC1(O)CCCC1	0.855	0.203	0.062	0.468	0.077	0.308	0.657	0.394	0.479	0.562	0.444
Compound_498	CC(=O)Oc1c[nH]c2c1cc(Br)cc2	0.581	0.434	0.969	0.541	0.666	0.652	0.131	0.63	0.8	0.801	0.812
Compound_499	SCCOCC	0.68	0.137	0.285	0.478	0.068	0.138	0.976	0.187	0.53	0.995	0.771
Compound_500	OCCSc1cc(NC2CCCCC2)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.47	0.584	0.956	0.51	0.651	0.568	0.232	0.86	0.289	0.017	0.734
Compound_501	CCCCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(cc1)C	0.382	0.277	0.018	0.126	0.151	0.256	0.442	0.067	0.482	0.059	0.079
Compound_502	CC(=O)OCc1cccc(c1)C	0.446	0.126	0.754	0.585	0.058	0.069	0.967	0.932	0.796	0.508	0.348
Compound_503	COCC#N	0.902	0.153	0.32	0.523	0.047	0.05	0.753	0.935	0.747	0.697	0.806
Compound_504	N[C@H](C(=O)OCc1ccccc1)CC(C)C	0.064	0.193	0.453	0.365	0.019	0.018	0.003	0.07	0.172	0.016	0.017
Compound_505	O=C(Oc1ccc(cc1)N(=O)=O)CNC(=O)OCc1ccccc1	0.572	0.686	0.818	0.443	0.915	0.845	0.471	0.97	0.212	0.376	0.373
Compound_506	CC(CC(C(=O)Oc1ccc(cc1)N(=O)=O)NC(=O)OCc1ccccc1)C	0.499	0.746	0.915	0.527	0.873	0.833	0.1	0.946	0.288	0.46	0.348
Compound_507	c1ccc(cc1)CCNc1ccccc1	0.379	0.48	0.908	0.48	0.21	0.68	0.156	0.201	0.538	0.263	0.546
Compound_508	COC(=O)N(c1ccc(cc1)OC(F)(F)F)C(=O)Cl	0.757	0.511	0.95	0.672	0.838	0.466	0.896	0.53	0.591	0.365	0.481
Compound_509	CCCCOCCOCOCCOCCCC	0.772	0.035	0.161	0.6	0.109	0.142	0.992	0.381	0.756	0.997	0.726
Compound_510	CCOC(=O)C(=CNc1ccc2c(c1)OCO2)C(=O)OCC	0.582	0.595	0.987	0.566	0.232	0.475	0.032	0.815	0.527	0.9	0.932
Compound_511	C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(=O)N	0.322	0.461	0.026	0.295	0.278	0.157	0.974	0.361	0.206	0.868	0.453
Compound_512	NC(=O)CCCCCCCCC(=O)N	0.247	0.011	0.026	0.215	0.023	0.045	0.602	0.013	0.357	0.123	0.162
Compound_513	NC(=O)c1cccc(c1)C(=O)N	0.655	0.205	0.223	0.295	0.003	0.394	0.531	0.001	0.783	0.062	0.451
Compound_514	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CN3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O	0.244	0.784	-0.0	0.314	0.913	0.694	0.032	0.049	0.584	0.866	0.3
Compound_515	CCC(=O)c1cccc(c1)N(=O)=O	0.961	0.218	0.638	0.608	0.147	0.162	0.988	0.94	0.349	0.934	0.792
Compound_516	CC(c1ccc(c(c1)C)O)C	0.689	0.067	0.74	0.611	0.31	0.772	0.252	0.878	0.591	0.978	0.339
Compound_517	[NH3+]Cc1ccc2c(c1)OCCO2	0.102	0.456	0.567	0.535	0.045	0.499	0.009	0.641	0.232	0.444	0.692
Compound_518	CCCCCCCCCCCCS(=O)(=O)Nc1ccc(cc1)C	0.729	0.296	0.622	0.603	0.285	0.921	0.98	0.163	0.41	0.584	0.35
Compound_519	O=C1c2c(c(N)cc(c2O)S(=O)(=O)O)C(=O)c2c1c(O)c(cc2N)S(=O)(=O)O	0.494	0.362	0.975	0.44	0.608	0.647	0.704	0.467	0.421	0.054	0.611
Compound_520	CN(S(=O)(=O)c1cc(Cl)c(c(c1)Cl)N)C	0.4	0.396	0.812	0.475	0.619	0.594	0.189	0.169	0.322	0.842	0.439
Compound_521	N#Cc1cc(ccc1N)N(=O)=O	0.973	0.181	0.945	0.662	0.275	0.304	0.974	0.995	0.814	0.973	0.877
Compound_522	Clc1ccc(cc1)CCCC1(C)OCC(N1C(=O)n1cncc1)(C)C	0.45	0.768	0.152	0.76	0.341	0.848	0.365	0.669	0.345	0.924	0.513
Compound_523	Clc1ccc2c(c1)cc[nH]2	0.79	0.516	0.958	0.504	0.445	0.673	0.059	0.496	0.994	0.969	0.68
Compound_524	Clc1ccc2c(c1)[nH]cc2	0.684	0.516	0.736	0.522	0.49	0.635	0.058	0.5	0.994	0.969	0.68
Compound_525	O=Cc1coc2c(c1=O)cccc2	0.819	0.728	0.859	0.579	0.135	0.84	0.745	0.631	0.885	0.369	0.97
Compound_526	CCCCOC(=O)Cc1c[nH]c2c1cccc2	0.303	0.49	0.891	0.616	0.207	0.636	0.06	0.71	0.832	0.938	0.711
Compound_527	N1NCN2N(C1)CNNC2	0.194	0.369	0.162	0.518	0.199	0.125	0.0	0.923	0.715	0.011	0.308
Compound_528	O=C(c1cccnc1)N1CCN(CC1)C(=O)c1cccnc1	0.034	0.574	0.193	0.485	0.041	0.372	0.019	0.008	0.221	0.26	0.241
Compound_529	COC(=O)C1=C(C)NC(=C(C1)C(=O)OC)C	0.16	0.474	0.446	0.493	0.188	0.134	0.131	0.225	0.625	0.104	0.785
Compound_530	CCOC(=O)C(=Cc1ccco1)C(=O)OCC	0.68	0.354	0.708	0.535	0.044	0.213	0.705	0.897	0.476	0.991	0.962
Compound_531	COC(=O)C1CCC(CC1)O	0.406	0.203	0.041	0.474	0.153	0.035	0.956	0.884	0.221	0.342	0.027
Compound_532	CCCCCCCCCCCCCCCCCCN1C(=O)C=CC1=O	0.798	0.567	0.587	0.649	0.225	0.805	0.995	0.49	0.852	0.996	0.593
Compound_533	C=CCOc1ccccc1	0.833	0.318	0.936	0.742	0.218	0.189	0.979	0.984	0.387	0.979	0.495
Compound_534	CCCCCC/C=C/C(=O)OCC	0.997	0.013	0.529	0.723	0.766	0.408	0.999	0.993	0.894	1.0	0.932
Compound_535	CC(OC(=O)N)C	0.281	0.117	0.06	0.298	0.04	0.031	0.451	0.012	0.371	0.062	0.176
Compound_536	COc1ccc2c(c1)sc(n2)N	0.942	0.796	0.989	0.776	0.29	0.898	0.142	0.733	0.924	0.883	0.595
Compound_537	SCCCCl	0.762	0.103	0.105	0.583	0.302	0.287	0.995	0.243	0.188	0.996	0.869
Compound_538	COc1ccc(cc1N)C(=O)N	0.67	0.399	0.922	0.392	0.064	0.284	0.56	-0.0	0.601	0.199	0.36
Compound_539	COc1ccc(c(c1)N(=O)=O)C	0.853	0.26	0.863	0.703	0.566	0.566	0.997	0.719	0.589	0.978	0.947
Compound_540	FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F	0.744	0.158	0.138	0.674	0.564	0.168	0.609	0.993	0.441	0.971	0.898
Compound_541	NOc1ccc(cc1N(=O)=O)N(=O)=O	0.789	0.174	0.961	0.642	0.593	0.74	0.956	0.992	0.852	0.944	0.853
Compound_542	CCCCCCCCCCCCCCCCCCOCCCN(C)C	0.339	0.15	0.002	0.145	0.044	0.608	0.951	0.492	0.727	0.243	0.539
Compound_543	O=N(=O)c1cccc2c1cccc2S(=O)(=O)O	0.883	0.419	0.976	0.453	0.528	0.629	0.975	0.982	0.464	0.864	0.5
Compound_544	Oc1ccc(cc1)Nc1ccc(cc1)O	0.879	0.737	0.903	0.679	0.931	0.693	0.953	0.901	0.995	0.562	0.977
Compound_545	NC(=S)NN=C(C)C	0.195	0.089	0.887	0.39	0.078	0.072	0.612	0.125	0.805	0.593	0.313
Compound_546	CCCCNCCS(=O)(=O)O	0.024	0.187	0.012	0.188	0.041	0.108	0.0	0.021	0.383	0.148	0.336
Compound_547	Nc1cc2c(c(c1)S(=O)(=O)O)cc(cc2S(=O)(=O)O)N(=O)=O	0.83	0.328	0.996	0.443	0.53	0.67	0.759	0.962	0.46	0.254	0.5
Compound_548	C=CC(=O)OCCC(C(F)(F)F)(F)F	0.995	0.07	0.578	0.771	0.892	0.399	1.0	0.998	0.422	0.974	0.937
Compound_549	O=C(c1cccnc1)Nc1ccccc1	0.513	0.808	0.946	0.729	0.022	0.14	0.001	0.021	0.163	0.777	0.616
Compound_550	CN(c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O)C	0.599	0.554	0.8	0.361	0.311	0.531	0.023	0.575	0.369	0.04	0.277
Compound_551	CC(=O)c1cn(c2c1cccc2)C(=O)C	0.455	0.54	0.936	0.577	0.062	0.174	0.168	0.575	0.915	0.212	0.656
Compound_552	CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC	0.902	0.91	0.023	0.448	0.972	0.99	0.062	0.896	0.115	0.995	0.987
Compound_553	COc1ccc(c(c1)OC)C(c1ccc(cc1OC)OC)(c1ccccc1OC)O	0.331	0.645	0.498	0.644	0.989	0.93	0.782	0.099	0.569	0.675	0.963
Compound_554	Nc1nc2c(s1)cc(cc2)S(=O)(=O)C	0.777	0.462	0.977	0.583	0.363	0.671	0.362	0.586	0.469	0.104	0.122
Compound_555	CC(=O)Nc1cc(Cl)c(cc1C(=O)O)S(=O)(=O)N	0.037	0.276	0.007	0.184	0.454	0.586	0.013	0.076	0.381	0.28	0.242
Compound_556	ClCN1C(=O)c2c(C1=O)cccc2	0.714	0.589	0.684	0.647	0.089	0.316	0.749	0.941	0.838	0.81	0.832
Compound_557	OC[C@H]1O[C@@H](O[C@@H]2C(C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.93	0.99	0.001	0.702	0.992	0.898	0.954	0.572	0.974	0.773	0.918
Compound_558	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.922	0.99	0.003	0.691	0.968	0.7	0.954	0.619	0.974	0.773	0.918
Compound_559	OCC1OC(OC2C(C)OC(CC2OC(=O)C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1O)O)O	0.93	0.99	0.001	0.676	0.994	0.898	0.954	0.631	0.974	0.773	0.918
Compound_560	CO/C=C/C(OC)OC	0.945	0.046	0.659	0.596	0.202	0.123	0.998	0.892	0.872	0.972	0.846
Compound_561	O=Cc1c(c2ccccc2)n(c2c1cccc2)C	0.657	0.712	0.717	0.766	0.611	0.67	0.994	0.853	0.534	0.457	0.763
Compound_562	COc1ccc(c(c1)CC(=O)O)OC	0.039	0.158	0.169	0.325	0.441	0.042	0.902	0.031	0.216	0.13	0.073
Compound_563	Nc1nnc(c(n1)C)C	0.378	0.328	0.7	0.458	0.084	0.264	0.005	0.5	0.899	0.034	0.125
Compound_564	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(CC(C)(C)C)(C)C)O)(CC(C)(C)C)C	0.749	0.567	0.503	0.488	0.848	0.454	0.975	0.043	0.519	0.769	0.431
Compound_565	[NH3+]CCOc1ccccc1	0.126	0.175	0.536	0.542	0.067	0.112	0.029	0.452	0.738	0.157	0.102
Compound_566	O=C1c2ccccc2C(=O)c2c1ccc(c2N)N	0.763	0.686	0.961	0.694	0.592	0.589	0.996	0.964	0.782	0.893	1.001
Compound_567	CCc1cc(C)ccc1C	0.602	0.217	0.821	0.59	0.042	0.02	0.967	0.728	0.872	0.998	0.462
Compound_568	O=N(=O)c1cc(ccc1Cl)S(=O)(=O)c1ccc(c(c1)N(=O)=O)Cl	0.922	0.493	0.584	0.724	0.58	0.646	0.856	0.977	0.511	0.996	0.707
Compound_569	CCCCCCOCC=O	0.842	0.084	0.1	0.551	0.031	0.61	0.998	0.843	0.841	0.999	0.827
Compound_570	COc1ccc2c(c1)OC(C=C2)(C)C	0.825	0.549	0.497	0.747	0.563	0.201	0.285	0.442	0.955	0.937	0.861
Compound_571	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.945	1.0	0.001	0.714	0.994	0.898	0.954	0.616	0.969	0.84	0.535
Compound_572	OCNc1nc(NCO)nc(n1)N(CO)CO	0.599	0.29	0.17	0.339	0.103	0.052	0.0	0.139	0.765	0.024	0.355
Compound_573	N#CCCN(c1ccccc1)CCc1ccccc1	0.332	0.473	0.15	0.485	0.72	0.72	0.683	0.956	0.44	0.898	0.917
Compound_574	N#Cc1cc(cc(c1N)Br)N(=O)=O	0.984	0.208	0.958	0.712	0.65	0.651	0.984	0.984	0.754	0.993	0.781
Compound_575	OCCS(=O)(=O)c1ccc(c(c1)N)O	0.256	0.295	0.478	0.433	0.356	0.579	0.352	0.013	0.363	0.007	0.216
Compound_576	Clc1cc(C)c(c(c1)N(=O)=O)O	0.754	0.159	0.839	0.707	0.696	0.499	0.988	0.995	0.679	0.989	0.943
Compound_577	CCOC(=O)[C@H](C(C)C)N	0.061	0.051	0.255	0.486	0.02	0.001	0.002	0.007	0.187	0.02	0.33
Compound_578	Oc1ccc(c(c1)Cl)N	0.711	0.495	0.939	0.627	0.694	0.282	0.949	0.89	0.916	0.839	0.992
Compound_579	CCN(c1ccc(cc1)O)CC	0.48	0.544	0.856	0.644	0.516	0.266	0.035	0.768	0.825	0.318	0.415
Compound_580	CC(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C	0.921	0.413	0.539	0.545	0.114	0.479	0.26	0.309	0.909	0.98	0.702
Compound_581	N#CCC(C#N)CC	0.941	0.242	0.081	0.466	0.166	0.027	0.818	0.54	0.728	0.945	0.933
Compound_582	Clc1nc(nc(n1)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.777	0.58	0.986	0.637	0.94	0.841	0.925	0.949	0.74	0.415	0.951
Compound_583	O=Cc1cc(Br)ccc1O	0.901	0.2	0.607	0.724	0.598	0.589	0.927	0.868	0.49	0.97	0.879
Compound_584	OC(=O)c1ccc(=S)[nH]c1	0.365	0.457	0.024	0.275	0.408	0.399	0.672	0.016	0.586	0.193	0.874
Compound_585	NC(=O)C1(CCN(CC1)Cc1ccccc1)N1CCCCC1	0.102	0.384	0.006	0.19	0.004	0.154	0.003	0.002	0.328	0.009	0.105
Compound_586	CN(C1(CCN(CC1)Cc1ccccc1)C(=O)N)C	0.059	0.419	0.002	0.079	0.0	0.034	0.0	0.002	0.334	0.004	0.033
Compound_587	Nc1ccc(cc1)NC(=O)c1ccccc1	0.964	0.722	0.98	0.761	0.09	0.925	0.839	0.077	0.875	0.875	0.943
Compound_588	CCCCCCOC(=O)C=C(C)C	0.933	0.031	0.46	0.806	0.43	0.091	0.984	0.997	0.915	1.0	0.971
Compound_589	CCCCCCCCCCCCCCCC(=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_590	Clc1ccc2c(c1)C(=O)C(=O)N2	0.631	0.421	0.955	0.62	0.481	0.409	0.977	0.875	0.428	0.848	0.734
Compound_591	COC(=O)C#N	0.881	0.118	0.203	0.524	0.094	0.041	0.684	0.994	0.903	0.391	0.814
Compound_592	O=C1CCC(=O)c2c1c(O)c1c(c2O)cccc1	0.857	0.764	0.774	0.579	0.734	0.945	0.712	0.952	0.659	0.118	0.946
Compound_593	N#Cc1cc(Cl)ccc1C#N	0.961	0.165	0.845	0.671	0.723	0.153	0.99	0.689	0.909	0.994	0.918
Compound_594	S=c1sc(=S)[nH]n1c1ccccc1	0.57	0.425	0.399	0.562	0.185	0.75	0.984	0.006	0.776	0.892	0.452
Compound_595	OS(=O)(=O)CCCSSCCCS(=O)(=O)O	0.536	0.106	0.099	0.283	0.415	0.405	0.721	0.137	0.32	0.832	0.445
Compound_596	O=CC=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C	0.973	0.705	0.944	0.633	0.621	0.987	0.988	0.911	0.975	0.98	0.972
Compound_597	CCCCCCCCNCCN(CC(=O)O)CCNCCCCCCCC	0.027	0.079	0.005	0.103	0.099	0.015	0.015	0.375	0.289	0.029	0.099
Compound_598	CCCCCCCCCCCCOC(=O)CCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.093	0.999	0.649	0.328	0.998	0.912
Compound_599	ClC(COP(=O)(OCC(Cl)(Cl)Cl)Cl)(Cl)Cl	0.902	0.407	0.403	0.611	0.096	0.337	0.958	0.945	0.264	0.996	0.663
Compound_600	CCCCCCCCCCCCCCCN(C)C	0.94	0.231	0.003	0.11	0.056	0.823	0.992	0.45	0.934	0.444	0.428
Compound_601	Cc1ccc(cc1)NN=NCc1ccccc1	0.663	0.634	0.883	0.56	0.404	0.933	0.925	0.321	0.744	0.306	0.348
Compound_602	CCCCCCCCCCOC(=O)CC#N	0.955	0.086	0.153	0.739	0.338	0.08	0.988	0.982	0.61	0.923	0.94
Compound_603	ClC1CCOCC1	0.862	0.144	0.265	0.611	0.145	0.218	0.995	0.971	0.488	0.995	0.472
Compound_604	CCCCCCCCC(CCCCCCCC)(CCCCCCCC)O	0.917	0.099	0.061	0.568	0.112	0.109	0.968	0.652	0.773	0.98	0.724
Compound_605	OC(C1CCCCC1)(C1CCCCC1)C1CCCCC1	0.919	0.318	0.127	0.483	0.596	0.634	0.92	0.371	0.563	0.952	0.494
Compound_606	O=S1(=O)CCN(CC1)c1ccccc1	0.335	0.492	0.247	0.485	0.185	0.278	0.14	0.977	0.342	0.095	0.175
Compound_607	Oc1ccc(cc1)C1(Oc2ccccc2NC1=O)c1ccc(cc1)O	0.739	0.72	0.524	0.593	0.799	0.564	0.876	0.114	0.082	0.132	0.908
Compound_608	Cc1nc(=O)c2c([nH]1)cccc2	0.576	0.583	1.0	0.504	0.229	0.076	0.316	0.807	0.815	0.1	0.123
Compound_609	NNc1nnc(c2c1cccc2)Cc1ccncc1	0.115	0.866	0.949	0.645	0.182	0.864	0.055	0.52	0.815	0.053	0.272
Compound_610	ClCCN(c1cc(C)c(c2c1cccc2)OC)CCCl	0.341	0.672	0.958	0.596	0.877	0.746	0.793	0.81	0.833	0.61	0.971
Compound_611	O/N=C/C(=O)Nc1ccccc1	0.547	0.522	0.982	0.572	0.143	0.444	0.04	0.827	0.523	0.856	0.792
Compound_612	CCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.807	0.751	0.567	0.694	0.757	0.07	0.537	0.753	0.259	0.871	0.654
Compound_613	CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.875	0.773	0.567	0.699	0.805	0.319	0.983	0.869	0.119	0.988	0.844
Compound_614	CCC(OC(=O)c1ccc(cc1)O)C	0.576	0.097	0.866	0.73	0.853	0.898	0.764	0.081	0.811	0.03	0.058
Compound_615	CCOC(=O)NNC(=O)Nc1ccccc1	0.681	0.466	0.96	0.572	0.208	0.263	0.354	0.119	0.395	0.056	0.227
Compound_616	O=N(=O)c1ccc(c(c1Cl)Cl)Cl	0.992	0.122	0.972	0.599	0.186	0.137	0.999	0.996	0.879	0.999	0.936
Compound_617	CC(=O)Nc1c(Cl)cccc1Cl	0.781	0.444	0.559	0.528	0.196	0.283	0.997	0.078	0.49	0.984	0.564
Compound_618	CC(=O)Nc1c(Cl)ccc(c1Cl)C	0.676	0.439	0.488	0.523	0.4	0.321	0.993	0.011	0.662	0.957	0.399
Compound_619	S=C=NC(CC(C)(C)C)(C)C	0.742	0.052	0.18	0.482	0.041	0.47	0.225	0.685	0.73	0.853	0.903
Compound_620	CCCN1CNC(=O)NC1	0.083	0.298	0.054	0.151	0.012	0.009	0.0	0.023	0.638	0.24	0.177
Compound_621	[NH2+]1CCC2(CC1)OCCO2	0.011	0.312	0.117	0.376	0.019	0.101	0.002	0.11	0.292	0.007	0.108
Compound_622	COc1ccc2c(c1)Nc1c(S2)cccc1	0.383	0.699	0.626	0.533	0.829	0.427	0.702	0.065	0.692	0.973	0.869
Compound_623	COc1ccc2c(c1)Sc1c(N2)cccc1	0.441	0.714	0.689	0.564	0.898	0.688	0.534	0.059	0.727	0.982	0.852
Compound_624	COc1ccc(c(c1)OC)Br	0.959	0.188	0.88	0.725	0.675	0.646	0.98	0.076	0.786	0.928	0.802
Compound_625	N#CCC(=O)Nc1ccc(cc1)Cl	0.859	0.369	0.965	0.75	0.436	0.363	0.997	0.968	0.527	0.866	0.859
Compound_626	N#CCCCC(CCC#N)C#N	0.977	0.226	0.22	0.515	0.352	0.105	0.957	0.9	0.744	0.992	0.959
Compound_627	O=N(=O)c1ccc(cc1)c1nc2c([nH]1)cc(cc2)N(=O)=O	0.716	0.656	0.938	0.701	0.747	0.722	0.131	0.841	0.471	0.989	0.9
Compound_628	CC1=NC(CO1)(C)C	0.365	0.248	0.038	0.549	0.011	0.041	0.624	0.2	0.416	0.148	0.617
Compound_629	NCCc1c(C)n(c2c1cccc2)C	0.308	0.56	0.458	0.38	0.208	0.489	0.017	0.016	0.182	0.004	0.267
Compound_630	Nc1c(Sc2ccccc2)cc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N	0.698	0.584	0.987	0.76	0.713	0.633	0.989	0.938	0.665	0.669	0.975
Compound_631	COC1CCCC(C1O)C1(C)C2CCC(C1(C)C)C2	0.855	0.767	0.01	0.412	0.638	0.307	0.519	0.53	0.466	0.515	0.709
Compound_632	COC(=O)C1C(C(=O)OC)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.85	0.567	0.636	0.679	0.819	0.37	0.979	0.989	0.43	0.942	0.599
Compound_633	OC(=O)c1ccc2c(c1)C(=O)/C(=c/1\[nH]c3ccccc3cc1O)/C2=O	0.688	0.742	0.523	0.415	0.417	0.747	0.918	0.294	0.645	0.032	0.707
Compound_634	Clc1cc(cc(c1N=Nc1ccc(cc1)N1CCS(=O)(=O)CC1)Cl)N(=O)=O	0.775	0.586	0.854	0.68	0.657	0.719	0.368	0.996	0.443	0.451	0.566
Compound_635	COCNC(=O)NCO	0.154	0.101	0.069	0.27	0.151	0.021	0.005	0.073	0.535	0.008	0.284
Compound_636	Cc1ccc(cc1)S(=O)c1ccc(cc1)C	0.626	0.497	0.708	0.566	0.444	0.189	0.97	0.266	0.613	1.0	0.522
Compound_637	CC(=O)NC(Cc1ccc(cc1)Cl)(C)C	0.089	0.195	0.265	0.353	0.034	0.381	0.477	0.023	0.304	0.744	0.099
Compound_638	CC(=O)Oc1cccnc1	0.505	0.153	0.531	0.543	0.07	0.064	0.018	0.026	0.718	0.365	0.093
Compound_639	CCN(c1ccc(c(c1)O)C=O)CC	0.494	0.77	0.62	0.609	0.568	0.227	0.884	0.609	0.572	0.053	0.47
Compound_640	CCN(c1ccc2c(c1)oc(=N)c(c2)c1nc2c([nH]1)cccc2)CC	0.469	0.693	0.998	0.519	0.719	0.729	0.197	0.901	0.409	0.362	0.515
Compound_641	C1CCC(CC1)N1CCNCC1	0.113	0.281	0.005	0.141	0.018	0.08	-0.0	0.088	0.422	0.009	0.063
Compound_642	OC(=O)CC12CC3CC(C1)CC(C2)(C3)CC(=O)O	0.756	0.256	0.043	0.155	0.665	0.354	0.272	0.238	0.187	0.513	0.434
Compound_643	CCOP(=S)(c1ccccc1)Oc1cccc2c1nccc2	0.678	0.667	0.927	0.585	0.636	0.364	0.276	0.819	0.074	0.943	0.831
Compound_644	[NH3+]CC12CC3CC(C2)CC(C1)C3	0.405	0.307	0.152	0.319	0.318	0.648	0.029	0.235	0.195	0.722	0.43
Compound_645	OCCOC(=O)c1cc(ccc1C(=O)OCCO)C(=O)OCCO	0.564	0.097	0.884	0.546	0.157	0.246	0.8	0.023	0.549	0.557	0.535
Compound_646	NCC(=O)Nc1ccc(cc1C(=O)c1ccccc1F)N(=O)=O	0.718	0.518	0.857	0.51	0.151	0.47	0.197	0.433	0.487	0.645	0.334
Compound_647	CCOc1ccc(cc1N(=O)=O)NC(=O)C	0.263	0.379	0.659	0.554	0.616	0.812	0.28	0.405	0.601	0.704	0.418
Compound_648	Clc1ccc(cc1)C(c1ccc(cc1)Cl)(c1cccnc1)O	0.108	0.764	0.252	0.636	0.615	0.524	0.216	0.054	0.427	0.65	0.967
Compound_649	Clc1ccc(c(c1C)Cl)O	0.916	0.118	0.64	0.648	0.459	0.12	0.695	0.936	0.809	0.989	0.734
Compound_650	Brc1cccc(c1)C1OCCO1	0.472	0.207	0.843	0.643	0.574	0.492	0.999	0.379	0.458	0.674	0.563
Compound_651	CC(c1cc2c([nH]1)cccc2)C	0.375	0.529	0.925	0.544	0.575	0.695	0.936	0.676	0.801	0.831	0.799
Compound_652	Brc1ccc2c(c1)cc(c(c2Br)O)C(=O)O	0.692	0.575	0.484	0.361	0.687	0.666	0.953	0.63	0.439	0.987	0.913
Compound_653	O=C(OC(C)(C)C)N[C@H](C(=O)[O-])Cc1[nH]cnc1	0.207	0.323	0.014	0.256	0.192	0.683	0.003	0.616	0.241	0.204	0.611
Compound_654	CCCOC(=O)CC(=O)C	0.66	0.026	0.429	0.667	0.076	0.056	0.994	0.612	0.467	0.939	0.861
Compound_655	Clc1ncc(c(n1)Cl)C	0.678	0.293	0.743	0.551	0.079	0.122	0.024	0.682	0.955	0.713	0.051
Compound_656	Clc1nc(Cl)c(c(n1)Cl)Cl	0.793	0.287	0.926	0.551	0.564	0.539	0.766	0.934	0.982	0.899	0.099
Compound_657	O=C(c1ccc(cc1)C(C)(C)C)Oc1cccc(c1)OC(=O)c1ccc(cc1)C(C)(C)C	0.835	0.692	0.792	0.713	0.987	0.878	0.999	0.165	0.609	0.075	0.758
Compound_658	O=c1cc(Cl)c2c(o1)cccc2	0.905	0.519	0.968	0.555	0.334	0.678	0.865	0.23	0.916	0.993	0.897
Compound_659	C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C	0.755	0.231	0.992	0.733	0.124	0.357	0.985	0.946	0.585	0.992	0.77
Compound_660	CSc1cccc(c1)N	0.641	0.183	0.927	0.671	0.201	0.508	0.981	0.951	0.484	0.992	0.468
Compound_661	Clc1ccc2c(c1)C(=NCC(=O)N2C)C1CCCCC1	0.757	0.617	0.881	0.617	0.656	0.875	0.947	0.419	0.893	0.311	0.451
Compound_662	OCc1ccccc1Cl	0.578	0.079	0.714	0.646	0.19	0.092	0.937	0.626	0.446	0.933	0.761
Compound_663	Cc1ccc(c(c1)C(=O)c1ccccc1)N	0.547	0.683	0.949	0.63	0.312	0.847	0.996	0.714	0.95	0.884	0.936
Compound_664	COc1ccc2c(c1CN1CCCCC1)oc1c(c2=O)cccc1	0.655	0.747	0.9	0.332	0.071	0.543	0.075	0.275	0.619	0.031	0.164
Compound_665	O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1	0.893	0.764	0.961	0.718	0.473	0.92	0.942	0.985	0.736	0.978	0.995
Compound_666	CC(=O)Oc1cc(OC(=O)C)c2c(c1OC(=O)C)cccc2	0.731	0.754	0.929	0.648	0.85	0.173	0.961	0.821	0.632	0.071	0.872
Compound_667	ON=C1c2ccccc2CCc2c1cccc2	0.45	0.641	0.961	0.577	0.298	0.64	0.989	0.81	0.501	0.998	0.943
Compound_668	CCOc1ncnc2c1[nH]cn2	0.596	0.475	0.722	0.336	0.231	0.201	0.01	0.245	0.432	0.297	0.647
Compound_669	OOC(=O)c1cccc(c1)C(=O)OO	0.83	0.189	0.906	0.611	0.022	0.181	0.875	0.055	0.839	0.374	0.492
Compound_670	OCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.495	0.716	0.994	0.647	0.903	0.863	0.983	0.868	0.432	0.197	0.907
Compound_671	OCC(C(=O)OC)(CO)C	0.686	0.053	0.072	0.496	0.077	0.032	0.156	0.763	0.301	0.065	0.257
Compound_672	OCC(C(=O)NNc1ccccc1)(CO)C	0.181	0.557	0.678	0.376	0.175	0.387	0.465	0.041	0.424	0.001	0.241
Compound_673	CCCCCCCCCOP(=O)(OCCCCCCCCC)[O-]	0.967	0.073	0.382	0.641	0.137	0.108	0.999	0.918	0.813	0.996	0.792
Compound_674	CC(CN(C(=O)C)C(=O)C)C	0.153	0.048	0.737	0.457	0.027	0.083	0.01	0.126	0.469	0.549	0.508
Compound_675	COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C[C@@H](O3)O	0.595	0.681	0.928	0.536	0.757	0.741	0.187	0.806	0.215	0.672	0.661
Compound_676	ON=C(Cc1ccccc1)Cc1ccccc1	0.526	0.564	0.885	0.565	0.311	0.913	0.992	0.802	0.586	0.88	0.88
Compound_677	O=C(c1cc(Cl)ccc1N)C1CCCCC1	0.783	0.382	0.841	0.563	0.624	0.737	0.974	0.883	0.596	0.996	0.903
Compound_678	Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.641	0.288	0.997	0.492	0.604	0.679	0.668	0.421	0.473	0.187	0.559
Compound_679	Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C	0.74	0.36	0.996	0.454	0.685	0.609	0.6	0.379	0.373	0.081	0.103
Compound_680	COCCCCCl	0.891	0.105	0.27	0.682	0.128	0.104	0.999	0.989	0.097	0.965	0.921
Compound_681	COc1ccc(c(c1)C(=O)Cl)OC	0.651	0.214	0.847	0.773	0.275	0.272	0.341	0.252	0.649	0.563	0.722
Compound_682	CCCCNC(=O)NCCCC	0.06	0.068	0.143	0.31	0.027	0.015	0.0	0.093	0.643	0.734	0.085
Compound_683	O=N(=O)c1ccc2c(c1)[nH]c(n2)C	0.468	0.507	0.993	0.511	0.5	0.693	0.191	0.966	0.442	0.962	0.872
Compound_684	CC(CCOC(=O)C(CC(=O)OCCC(C)C)(CC(=O)OCCC(C)C)O)C	0.656	0.013	0.454	0.663	0.211	0.184	0.952	0.519	0.375	0.401	0.546
Compound_685	CCCCCCCCCCCC(=O)OCCN(CCO)CCO	0.065	0.081	0.106	0.208	0.066	0.106	0.354	0.208	0.593	0.146	0.17
Compound_686	Cc1sc(c(c1)C)C	0.689	0.466	0.711	0.571	0.081	0.267	0.996	0.859	0.835	0.998	0.4
Compound_687	CCCCCCCCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.179	0.188	0.999	0.905	1.012	1.0	0.5
Compound_688	CCCCCCCCCCCCCCC1CCCCC1	0.993	0.099	0.294	0.561	0.179	0.188	0.999	0.905	1.012	1.0	0.5
Compound_689	CCCCCOCC	0.835	0.079	0.48	0.615	0.031	0.04	0.989	0.815	0.471	1.0	0.849
Compound_690	O=C1NCCc2c1[nH]c1c2cccc1	0.513	0.586	0.954	0.298	0.33	0.662	0.009	0.903	0.578	0.024	0.526
Compound_691	Clc1ccc2c(c1)c1CCNC(=O)c1[nH]2	0.651	0.529	0.935	0.255	0.5	0.679	0.049	0.587	0.689	0.065	0.486
Compound_692	COc1ccc2c(c1)c1CCNC(=O)c1[nH]2	0.478	0.573	0.951	0.347	0.456	0.69	0.003	0.21	0.61	0.023	0.373
Compound_693	CC(N=C=O)C	0.494	0.089	0.569	0.51	0.017	0.056	0.097	0.837	0.623	0.732	0.643
Compound_694	CCCCCCCCOC(=O)CCCCC(=O)O	0.615	0.02	0.092	0.35	0.117	0.046	0.601	0.321	0.343	0.7	0.416
Compound_695	C=CC(=O)OCC(N(=O)=O)(N(=O)=O)C	0.735	0.126	0.571	0.74	0.553	0.302	0.996	0.998	0.904	0.427	0.618
Compound_696	O=C(C(=C)C)OCC(N(=O)=O)(N(=O)=O)C	0.721	0.161	0.228	0.635	0.25	0.06	0.982	0.906	0.866	0.274	0.684
Compound_697	OC(=O)Cc1ccc(cc1)I	0.038	0.124	0.161	0.286	0.181	0.086	0.996	0.015	0.254	0.027	0.186
Compound_698	OC(=O)COc1ccc(cc1)N(=O)=O	0.745	0.411	0.279	0.395	0.637	0.579	0.875	0.837	0.086	0.35	0.647
Compound_699	Clc1ccc2c(c1)[nH]c(cc2=O)C(=O)O	0.476	0.588	0.116	0.413	0.868	0.401	0.978	0.212	0.563	0.305	0.683
Compound_700	Cc1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)C	0.482	0.511	0.805	0.447	0.735	0.661	0.974	0.809	0.396	0.018	0.435
Compound_701	COC(=O)c1cc(Br)c(cc1Br)C(=O)OC	0.908	0.143	0.933	0.6	0.55	0.652	0.99	0.038	0.482	0.698	0.291
Compound_702	C=CCNC(=O)NCC=C	0.223	0.081	0.456	0.435	0.097	0.008	0.002	0.995	0.39	0.68	0.551
Compound_703	O=C1c2ccccc2C(=O)c2c1c(Cl)c(c(c2)Cl)C	0.794	0.665	0.908	0.724	0.865	0.834	0.888	0.978	0.531	0.944	0.995
Compound_704	Clc1ccc(c2c1C(=O)c1cc(ccc1C2=O)C(=O)O)Cl	0.518	0.565	0.486	0.394	0.599	0.521	0.952	0.906	0.701	0.66	0.962
Compound_705	c1ccc(cc1)CCCc1cccnc1	0.093	0.606	0.28	0.544	0.056	0.577	0.003	0.029	0.619	0.892	0.589
Compound_706	ClCCS(=O)(=O)O	0.666	0.135	0.088	0.509	0.232	0.18	0.698	0.958	0.43	0.622	0.244
Compound_707	COc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C	0.455	0.785	0.983	0.609	0.779	0.732	0.938	0.147	0.921	0.986	0.987
Compound_708	CN(CCCC1(O)c2ccccc2C=Cc2c1cccc2)C	0.093	0.644	0.035	0.056	0.129	0.288	0.0	0.006	0.235	0.001	0.094
Compound_709	Cc1cc(C)c(c(c1)C)Nc1ccc(c2c1C(=O)c1cc(Cl)c(cc1C2=O)Cl)Nc1c(C)cc(cc1C)C	0.613	0.78	0.996	0.635	0.867	0.626	0.998	0.992	0.677	0.972	0.996
Compound_710	OC(=O)C1(CC1)Cc1ccc(cc1)C	0.425	0.208	0.213	0.207	0.207	0.092	0.766	0.086	0.391	0.355	0.094
Compound_711	OC(=O)Cc1sc(nc1c1ccc(cc1)Cl)c1ccccc1	0.439	0.423	0.888	0.518	0.631	0.815	0.999	0.027	0.283	0.01	0.087
Compound_712	O=C(C(=C)C)OCCS(=O)(=O)[O-]	0.683	0.084	0.133	0.458	0.122	0.101	0.979	0.908	0.455	0.997	0.392
Compound_713	OCc1ccc(c(c1)Cl)Cl	0.554	0.079	0.986	0.645	0.189	0.201	0.948	0.917	0.571	0.933	0.761
Compound_714	CN(Cc1c(N)cccc1Cl)CC(=O)N1CCOCC1	0.125	0.491	0.846	0.249	0.438	0.187	0.056	0.373	0.34	0.438	0.144
Compound_715	O=C1N=C(C(=N1)c1ccccc1)c1ccccc1	0.521	0.592	0.347	0.517	0.133	0.399	0.836	0.79	0.596	0.145	0.648
Compound_716	c1ccc(cc1)c1cnc(o1)c1ccc(cc1)c1ncc(o1)c1ccccc1	0.228	0.623	0.979	0.841	0.563	0.622	0.987	0.496	0.98	0.674	0.908
Compound_717	CCOC(=O)c1ccccc1NC(=O)c1ccccc1O	0.526	0.826	0.997	0.753	0.661	0.787	0.994	0.406	0.359	0.442	0.406
Compound_718	CCOC(=O)Cc1ccc(c(c1)OC)OC	0.263	0.229	0.813	0.674	0.479	0.104	0.874	0.235	0.269	0.816	0.751
Compound_719	CCCN(CC#N)CCC	0.213	0.277	0.026	0.179	0.079	0.043	0.011	0.482	0.768	0.876	0.864
Compound_720	CCCCN(CC#N)CCCC	0.31	0.229	0.022	0.173	0.069	0.059	0.011	0.499	0.817	0.953	0.856
Compound_721	CCCCCCCCc1ccc(c(c1)CCCCCCCC)O	0.842	0.287	0.404	0.583	0.434	0.978	0.27	0.97	0.932	0.987	0.707
Compound_722	COc1ccc2c(c1)c1c(C)c(C=O)cc(c1[nH]2)C	0.394	0.77	0.984	0.601	0.8	0.753	0.999	0.059	0.995	0.663	0.994
Compound_723	OCCN1CCC(CC1)CCCC1CCN(CC1)CCO	0.576	0.194	0.247	0.179	0.039	0.499	0.012	0.194	0.19	0.044	0.068
Compound_724	Nc1cccc2c1n[nH]n2	0.537	0.622	0.898	0.592	0.415	0.263	0.664	0.88	0.925	0.368	0.676
Compound_725	C1CCC2(OC1)CCCCO2	0.926	0.444	0.166	0.479	0.234	0.206	0.974	0.814	0.714	0.98	0.826
Compound_726	ClC(=C(c1ccccc1)c1ccccc1)c1ccccc1	0.804	0.644	0.799	0.663	0.903	0.971	0.999	0.942	0.921	0.999	0.979
Compound_727	c1cnn2c(c1)ncc2	0.389	0.505	0.762	0.541	0.175	0.452	0.079	0.278	0.893	0.184	0.398
Compound_728	CCC(CC)I	0.921	0.343	0.407	0.647	0.12	0.147	0.992	0.985	0.637	0.999	0.741
Compound_729	CCCO[P+](=O)OCCC	0.842	0.091	0.397	0.57	0.044	0.026	0.999	0.248	0.671	0.992	0.735
Compound_730	COc1ccc(c(c1)N(=O)=O)S(=O)(=O)Cl	0.835	0.472	0.954	0.762	0.419	0.438	0.972	0.557	0.572	0.916	0.638
Compound_731	O/N=C(/c1cc(Cl)ccc1N)\c1ccccc1	0.421	0.754	0.936	0.626	0.737	0.869	1.0	0.871	0.737	0.958	0.962
Compound_732	COc1c(C)cccc1O	0.7	0.091	0.672	0.692	0.213	0.013	0.675	0.046	0.728	0.876	0.4
Compound_733	COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O	0.856	0.867	0.965	0.711	0.926	0.893	0.942	0.968	0.748	0.021	0.972
Compound_734	COc1ccc(c(c1)Cl)O	0.913	0.141	0.525	0.667	0.613	0.236	0.926	0.066	0.769	0.919	0.787
Compound_735	Nc1c(Oc2ccc(cc2)S(=O)(=O)Cl)cc(c2c1C(=O)c1ccccc1C2=O)O	0.695	0.484	0.976	0.782	0.889	0.764	0.977	0.876	0.529	0.388	0.596
Compound_736	CCCCC(S)(C)C	0.868	0.117	0.061	0.562	0.083	0.084	0.978	0.652	0.928	0.991	0.471
Compound_737	C1CCC2(CC1)OCCCCO2	0.826	0.29	0.166	0.479	0.387	0.304	0.988	0.814	0.511	0.992	0.818
Compound_738	N#CCCN1CCC(CC1)CCCC1CCN(CC1)CCC#N	0.926	0.362	0.105	0.177	0.146	0.506	0.128	0.618	0.615	0.454	0.567
Compound_739	CCNC(=O)N(c1ccccc1)c1ccccc1	0.763	0.609	0.411	0.258	0.5	0.473	0.072	0.014	0.331	0.829	0.307
Compound_740	CC(c1ccc(cc1)N(=O)=O)C	0.957	0.169	0.714	0.534	0.421	0.34	0.996	0.827	0.518	0.997	0.893
Compound_741	CC(=O)C#Cc1ccccc1	0.692	0.235	0.754	0.571	0.037	0.735	0.909	0.168	0.82	0.989	0.409
Compound_742	O=N(=O)c1ccc(cc1)Cc1ccc(cc1)N(=O)=O	0.97	0.674	0.836	0.556	0.689	0.861	0.999	0.982	0.69	1.0	0.931
Compound_743	COc1cc(C(=O)C)c(cc1OC)OC	0.615	0.186	0.843	0.582	0.364	0.486	0.863	0.071	0.594	0.37	0.507
Compound_744	CCCC/C=C/CCO	0.853	0.122	0.123	0.55	0.248	0.054	0.832	0.574	0.495	0.976	0.754
Compound_745	CC(OC(=O)c1ccccc1N)C	0.206	0.307	0.964	0.553	0.13	0.327	0.976	0.157	0.716	0.06	0.302
Compound_746	CCCCCCOC(=O)c1ccccc1N	0.408	0.425	0.754	0.587	0.172	0.4	0.939	0.136	0.665	0.777	0.682
Compound_747	CCC1CCC(CC1)C1CCC(CC1)C(=O)Oc1cc(F)c(c(c1)F)F	0.883	0.428	0.45	0.683	0.906	0.33	0.964	0.929	0.457	0.998	0.458
Compound_748	CC(CCCCCCN(CCCCCCC(C)C)CCCCCCC(C)C)C	0.911	0.256	0.249	0.089	0.041	0.716	0.84	0.343	0.25	0.55	0.405
Compound_749	Nc1ccn[nH]1	0.255	0.249	0.83	0.473	0.424	0.623	0.021	0.01	0.827	0.169	0.166
Compound_750	O=N(=O)c1ccc(cc1)Nc1ccc(cc1)N(=O)=O	0.981	0.641	0.946	0.609	0.399	0.933	0.997	0.995	0.243	0.999	0.917
Compound_751	C1CCC(CC1)Nc1ccccc1	0.505	0.234	0.773	0.385	0.267	0.468	0.016	0.887	0.525	0.851	0.133
Compound_752	CCCc1ccccc1N	0.482	0.339	0.684	0.396	0.108	0.164	0.991	0.709	0.873	0.585	0.194
Compound_753	ClCCc1ccc(cc1)OC	0.871	0.137	0.749	0.799	0.468	0.84	0.675	0.194	0.852	0.914	0.657
Compound_754	CCc1ccc(cc1)C(=O)c1ccccc1	0.918	0.645	0.587	0.615	0.095	0.734	0.85	0.764	0.89	0.989	0.917
Compound_755	OCCN(c1ccc(cc1)N(=O)=O)CCO	0.765	0.19	0.417	0.529	0.136	0.696	0.511	0.684	0.259	0.315	0.513
Compound_756	COc1ccc(cc1NC(=O)c1cc2ccccc2cc1OP(=O)(O)O)Cl	0.597	0.73	0.95	0.678	0.714	0.655	0.965	0.225	0.526	0.974	0.696
Compound_757	Clc1ccc(cc1)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O	0.668	0.687	0.986	0.716	0.851	0.858	0.974	0.261	0.612	0.958	0.733
Compound_758	CCOC(C#CCCC)OCC	0.748	0.189	0.423	0.499	0.083	0.781	0.997	0.755	0.448	0.998	0.678
Compound_759	CCOC(CC#CCC)OCC	0.826	0.142	0.423	0.495	0.083	0.781	0.997	0.676	0.363	0.999	0.786
Compound_760	C#CCCCc1ccccc1	0.74	0.21	0.449	0.489	0.078	0.425	0.999	0.75	0.71	0.995	0.352
Compound_761	CCCCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O	0.955	0.399	0.895	0.652	0.949	0.357	0.967	0.955	0.814	0.983	0.918
Compound_762	Cc1cccc(n1)N	0.321	0.261	0.707	0.531	0.118	0.474	0.023	0.882	0.854	0.262	0.014
Compound_763	Clc1cccc2c1cccc2Cl	0.978	0.571	0.976	0.61	0.638	0.224	0.994	0.838	0.983	0.999	0.918
Compound_764	Clc1ccc(c2c1cccc2)Cl	0.973	0.571	0.976	0.61	0.675	0.446	0.994	0.838	0.955	0.999	0.918
Compound_765	C1CCC2(CC1)Oc1c(O2)cccc1	0.852	0.466	0.764	0.521	0.484	0.479	0.957	0.898	0.301	0.985	0.809
Compound_766	Clc1ccc(c(c1C)O)O	0.868	0.124	0.664	0.647	0.682	0.17	0.478	0.957	0.745	0.987	0.7
Compound_767	CCCCCCCCCCCCCCC(C(=O)O)Br	0.735	0.031	0.067	0.463	0.749	0.148	0.994	0.991	0.124	0.972	0.649
Compound_768	O=N(=O)c1ccccc1Nc1ccccc1N(=O)=O	0.983	0.621	0.914	0.555	0.763	0.197	0.975	0.996	0.666	0.999	0.961
Compound_769	CCCCCCOCC(OCC)OCC	0.832	0.079	0.136	0.566	0.066	0.182	0.997	0.803	0.683	0.995	0.776
Compound_770	OCCNC(=O)CC	0.003	0.077	0.004	0.217	0.009	0.005	0.0	0.016	0.087	0.071	0.137
Compound_771	CCOC(=O)CC(O)(C)C	0.687	0.017	0.256	0.652	0.082	0.013	0.639	0.47	0.213	0.518	0.551
Compound_772	O=C(c1ccccc1)Nc1ccc2c(c1)cccc2	0.965	0.856	0.998	0.802	0.688	0.982	0.997	0.943	0.885	0.998	0.967
Compound_773	CCc1ccccc1I	0.807	0.217	0.738	0.64	0.179	0.175	0.997	0.781	0.523	0.999	0.268
Compound_774	OC(=O)c1cccc(c1O)Cl	0.366	0.21	0.155	0.375	0.645	0.108	0.231	0.06	0.387	0.902	0.306
Compound_775	CC(=O)Oc1ccccc1Br	0.854	0.153	0.744	0.676	0.573	0.54	0.929	0.659	0.704	0.991	0.52
Compound_776	OC(=O)CC1=CCCCC1	0.864	0.302	0.349	0.148	0.223	0.032	0.993	0.335	0.066	0.692	0.226
Compound_777	CCCC(C=O)CCC	0.929	0.032	0.252	0.541	0.049	0.186	0.99	0.352	0.72	1.0	0.913
Compound_778	CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C	0.918	0.736	0.155	0.492	0.916	0.687	0.994	0.889	0.61	0.966	0.745
Compound_779	CCn1c(=O)c2c3c1cccc3ccc2	0.412	0.737	0.475	0.543	0.055	0.084	0.136	0.877	0.779	0.955	0.634
Compound_780	CCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.343	0.773	0.567	0.699	0.524	0.159	0.983	0.869	0.098	0.988	0.844
Compound_781	CCCCCCCCC(=O)Oc1ccc2c(c1)oc(=O)cc2C	0.381	0.679	0.567	0.699	0.823	0.199	0.975	0.869	0.212	0.988	0.965
Compound_782	CN(CCCn1sc2c(c1=O)cccc2)C	0.27	0.676	0.026	0.205	0.014	0.516	0.012	0.098	0.405	0.605	0.632
Compound_783	CCOc1nc(Cl)nc(n1)Cl	0.792	0.16	0.587	0.586	0.022	0.032	0.271	0.284	0.599	0.364	0.509
Compound_784	CCN(C(=O)SCc1ccc(cc1)OC)CC	0.222	0.521	0.45	0.704	0.102	0.754	0.083	0.167	0.16	0.755	0.103
Compound_785	Cc1cccc(c1Oc1ccc(cc1)N(=O)=O)Cl	0.899	0.798	0.89	0.737	0.929	0.829	0.997	0.979	0.179	0.999	0.983
Compound_786	Clc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.983	0.796	0.926	0.747	0.908	0.963	0.984	0.988	0.182	0.997	0.976
Compound_787	Cc1cccc(n1)Cl	0.648	0.187	0.606	0.57	0.276	0.28	0.994	0.984	0.923	0.73	0.045
Compound_788	Cc1cccnc1Cl	0.422	0.215	0.708	0.605	0.021	0.093	0.085	0.452	0.871	0.894	0.104
Compound_789	CCC(CO)(CC)C	0.762	0.036	0.086	0.497	0.049	0.043	0.775	0.236	0.256	0.499	0.662
Compound_790	O=N(=O)c1ccc(c2c1non2)NCc1ccccc1	0.552	0.552	0.987	0.532	0.83	0.285	0.078	0.989	0.694	0.183	0.841
Compound_791	CCOC(OCC)CCC#N	0.859	0.092	0.287	0.516	0.216	0.165	0.993	0.934	0.407	0.923	0.943
Compound_792	CCOC(=O)CN1CCC(CC1)C(=O)OCC	0.144	0.259	0.159	0.249	0.063	0.004	0.012	0.159	0.271	0.76	0.18
Compound_793	Clc1nc(N)c2c(n1)[nH]cn2	0.365	0.659	0.39	0.409	0.286	0.725	0.005	0.113	0.619	0.679	0.108
Compound_794	CCCc1nc(C)cnc1C	0.161	0.573	0.39	0.473	0.097	0.145	0.019	0.309	0.886	0.12	0.437
Compound_795	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.659	0.147	1.0	0.987	0.703	1.0	0.856
Compound_796	CCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC	0.866	0.074	0.176	0.615	0.61	0.308	1.0	0.913	0.548	1.0	0.859
Compound_797	Cc1ccc2c(c1)cco2	0.365	0.493	0.939	0.55	0.022	0.769	0.249	0.595	0.615	0.997	0.764
Compound_798	CCCc1ccc(c(c1)C)O	0.693	0.159	0.438	0.653	0.261	0.857	0.18	0.841	0.726	0.959	0.588
Compound_799	Cc1cc(C)c2c(n1)c(C)ccc2	0.564	0.626	0.943	0.485	0.41	0.277	0.694	0.959	0.617	0.969	0.877
Compound_800	COC(=O)C1=CCCCC1	0.947	0.339	0.817	0.574	0.203	0.074	0.991	0.994	0.582	0.998	0.721
Compound_801	CCC[C@H](C[C@H](CO)C)C	0.844	0.067	0.104	0.477	0.05	0.03	0.889	0.068	0.432	0.88	0.757
Compound_802	CCCCCOC(=O)CCCCCCCCC=C	0.937	0.009	0.46	0.78	0.486	0.038	0.999	0.995	0.498	1.0	0.94
Compound_803	Brc1ccc(cc1)C(=O)c1ccccn1	0.348	0.603	0.344	0.571	0.241	0.64	0.001	0.63	0.556	0.951	0.832
Compound_804	Cc1ccccc1NS(=O)(=O)c1ccccc1	0.183	0.293	0.088	0.277	0.166	0.636	0.816	0.419	0.38	0.782	0.263
Compound_805	NC(=O)CN1Cc2ccccc2OC1=O	0.063	0.417	0.176	0.256	0.005	0.071	0.006	0.018	0.272	0.044	0.182
Compound_806	COc1cc2c(cc1O)n(CC)cc(c2=O)C(=O)O	0.417	0.671	0.022	0.258	0.395	0.2	0.304	0.012	0.44	0.007	0.439
Compound_807	Clc1cc(N)c(c(c1)Cl)Cl	0.864	0.218	0.985	0.602	0.081	0.427	0.997	0.981	0.966	0.992	0.399
Compound_808	CCc1nc2c([nH]1)cccc2	0.22	0.596	0.999	0.505	0.376	0.791	0.373	0.602	0.438	0.169	0.619
Compound_809	Sc1ccc(cc1)N(=O)=O	0.951	0.136	0.913	0.611	0.316	0.419	0.995	0.974	0.733	0.999	0.891
Compound_810	N1CCC(CC1)CCCc1ccccc1	0.049	0.2	0.049	0.265	0.008	0.092	0.0	0.043	0.408	0.038	0.007
Compound_811	CCCCCCC1=CCCC(=O)O1	0.852	0.235	0.412	0.662	0.331	0.029	0.994	0.989	0.482	0.998	0.361
Compound_812	C1Sc2ncccc2NC1=O	0.258	0.484	0.705	0.522	0.117	0.347	0.011	0.169	0.477	0.143	0.441
Compound_813	C=CCCCCCCCCC(=O)Oc1ccccc1	0.882	0.296	0.609	0.718	0.549	0.061	0.998	0.936	0.042	0.997	0.301
Compound_814	Cc1cc(Sc2cc(C)cc(c2O)C)c(c(c1)C)O	0.334	0.47	0.869	0.625	0.552	0.737	0.037	0.195	0.807	0.995	0.917
Compound_815	ClCc1ccc(c(c1)C)N(=O)=O	0.884	0.149	0.917	0.677	0.699	0.36	1.0	0.996	0.83	0.986	0.943
Compound_816	CCCCCCCCCC(=C)C	0.992	0.101	0.677	0.59	0.194	0.008	0.989	0.994	1.005	1.0	0.975
Compound_817	NC(=O)NCCNC(=O)N	0.049	0.053	0.026	0.196	0.02	0.008	0.0	0.023	0.297	0.008	0.117
Compound_818	OC1CNC(=O)NC1	0.011	0.212	0.026	0.225	0.018	0.008	0.0	0.04	0.358	0.006	0.045
Compound_819	OCCN1CN(CO)C(=O)N(C1)CO	0.132	0.213	0.056	0.161	0.03	0.029	0.002	0.104	0.164	0.125	0.263
Compound_820	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.928	0.98	0.027	0.653	0.938	0.915	0.04	0.712	0.184	0.987	0.615
Compound_821	Cc1cc(Sc2cc(C)c(c(c2)C)O)cc(c1O)C	0.422	0.47	0.535	0.627	0.449	0.875	0.136	0.338	0.798	0.995	0.917
Compound_822	C=CC(=O)OCCCN(C)C	0.346	0.105	0.004	0.28	0.524	0.433	0.12	0.963	0.741	0.131	0.46
Compound_823	Nc1nc(Cc2ccccc2)nc(n1)N	0.347	0.671	0.826	0.488	0.078	0.702	0.022	0.1	0.87	0.148	0.505
Compound_824	CSCC[NH3+]	0.122	0.063	0.367	0.43	0.04	0.018	0.002	0.2	0.549	0.126	0.619
Compound_825	O=CCCOC(=O)C	0.717	0.019	0.187	0.607	0.093	0.284	0.997	0.604	0.852	0.076	0.885
Compound_826	OC(=O)c1cc(ccc1O)C1CCCCC1	0.701	0.431	0.026	0.352	0.767	0.939	0.743	0.207	0.618	0.879	0.172
Compound_827	O1CCC2(CC1)CO2	0.926	0.305	0.028	0.502	0.141	0.143	0.581	0.604	0.654	0.759	0.879
Compound_828	Cc1ccc(nn1)N	0.555	0.313	0.753	0.457	0.036	0.268	0.072	0.675	0.91	0.043	0.033
Compound_829	ClCc1cc(=O)[nH]c(=O)[nH]1	0.252	0.388	0.142	0.461	0.51	0.186	0.922	0.772	0.844	0.047	0.961
Compound_830	On1c(cc2c1cccc2)c1ccccc1	0.963	0.599	0.99	0.856	0.922	0.946	0.993	0.98	0.914	0.991	0.893
Compound_831	CC(=O)c1ccc(cc1)C1CCCCC1	0.882	0.297	0.317	0.471	0.093	0.538	0.157	0.829	0.53	0.995	0.512
Compound_832	O=C(OC(C)(C)C)Oc1cccc2c1nccc2	0.592	0.593	0.555	0.57	0.24	0.328	0.171	0.896	0.151	0.582	0.337
Compound_833	COC(=O)[C@H](CS)N	0.027	0.105	0.022	0.358	0.067	0.038	0.002	0.092	0.443	0.009	0.271
Compound_834	CCOC(=O)C(C(=O)OCC)C(CC(C)C)C#N	0.9	0.078	0.702	0.604	0.345	0.1	0.714	0.888	0.321	0.451	0.853
Compound_835	O[C@H]1CO[C@@]2([C@H]([C@@H]1O)O)COC(O2)(C)C	0.41	0.425	0.033	0.47	0.13	0.14	0.172	0.137	0.381	0.7	0.063
Compound_836	OCc1ccc(c(c1)OCc1ccccc1)OC	0.461	0.441	0.639	0.537	0.742	0.272	0.704	0.218	0.165	0.693	0.776
Compound_837	COc1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1	0.603	0.665	0.92	0.595	0.873	0.99	0.018	0.029	0.666	0.918	0.59
Compound_838	C=CC(=O)OC/C=C/COC(=O)C=C	0.956	0.137	0.487	0.68	0.787	0.521	0.999	1.0	0.98	1.0	0.971
Compound_839	Oc1ccc(cc1)Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.746	0.817	0.991	0.767	0.972	0.889	0.997	0.95	0.752	0.486	0.994
Compound_840	NNC(=O)c1ccc(cc1)c1ccccc1	0.68	0.65	0.975	0.576	0.088	0.887	0.962	0.825	0.46	0.219	0.257
Compound_841	COc1cc(CN)cc(c1OC)OC	0.261	0.138	0.599	0.58	0.032	0.137	0.005	0.014	0.866	0.018	0.101
Compound_842	CC(=O)c1ccc(c(c1)N(=O)=O)Br	0.991	0.196	0.777	0.694	0.587	0.594	0.996	0.96	0.54	0.997	0.756
Compound_843	CCC(c1cc(ccc1OCCCCNC(=O)c1cc(Oc2ccc(cc2)N(=O)=O)c2c(c1O)cccc2)C(CC)(C)C)(C)C	0.492	0.73	0.237	0.478	0.98	0.976	0.665	0.809	0.43	0.362	0.571
Compound_844	COC(=O)c1ccc(c(c1)Cl)C(=O)OC	0.792	0.145	0.919	0.621	0.469	0.379	0.961	0.031	0.805	0.712	0.087
Compound_845	COC(=O)c1ccc(c(c1)Br)C(=O)OC	0.906	0.143	0.919	0.621	0.55	0.767	0.987	0.031	0.483	0.698	0.291
Compound_846	CCOc1cccc(c1)N(CC)CC	0.198	0.597	0.856	0.629	0.39	0.243	0.013	0.802	0.186	0.779	0.482
Compound_847	O=COc1ccccc1	0.896	0.139	0.808	0.672	0.09	0.04	0.947	0.27	0.899	0.712	0.173
Compound_848	O=COc1ccc(cc1)C	0.845	0.128	0.855	0.69	0.184	0.291	0.769	0.197	0.711	0.812	0.057
Compound_849	O=COc1ccc(cc1)N(=O)=O	0.982	0.334	0.895	0.712	0.553	0.665	0.976	0.942	0.164	0.952	0.846
Compound_850	OC(=O)/C=C/c1cccc(c1)Cl	0.813	0.175	0.592	0.333	0.587	0.28	0.996	0.027	0.521	0.708	0.299
Compound_851	N#CCCOCCCCOCCC#N	0.903	0.189	0.097	0.541	0.267	0.18	0.976	0.844	0.64	0.901	0.904
Compound_852	Clc1ccc2c(c1)ncc(n2)Cl	0.544	0.696	0.908	0.579	0.416	0.242	0.482	0.44	0.768	0.942	0.927
Compound_853	O[C@@H]1C[C@@H]2C[C@H]([C@]1(C)O)C2(C)C	0.918	0.592	0.055	0.458	0.66	0.616	0.853	0.288	0.344	0.966	0.443
Compound_854	S=c1scn[nH]1	0.653	0.398	0.553	0.395	0.201	0.485	0.248	0.008	0.709	0.956	0.836
Compound_855	COc1cc(C)nc(n1)n1nc(cc1OC)C	0.952	0.433	0.519	0.418	0.248	0.572	0.015	0.622	0.166	0.943	0.547
Compound_856	[O-]C(=O)Cc1ccccc1Br	0.541	0.12	0.337	0.482	0.117	0.63	0.997	0.417	0.559	0.904	0.529
Compound_857	N#Cc1ccccc1CC(=O)[O-]	0.407	0.174	0.361	0.403	0.375	0.016	0.994	0.436	0.599	0.046	0.906
Compound_858	OC(=O)Cc1ccc(cc1)NC(=O)C	0.06	0.372	0.178	0.429	0.08	0.28	0.881	0.007	0.601	0.004	0.042
Compound_859	CC(COC(=O)c1ccc(cc1)C(=O)OCC(C)C)C	0.531	0.119	0.834	0.613	0.103	0.283	0.965	0.003	0.577	0.681	0.383
Compound_860	Clc1cc(Cl)cc(c1N(=O)=O)Cl	1.002	0.122	0.851	0.706	0.296	0.098	0.999	0.993	0.671	0.999	0.936
Compound_861	ClCC(=C)CCl	0.953	0.244	0.536	0.649	0.336	0.029	0.996	0.991	0.945	0.999	0.986
Compound_862	ClCC(CCl)(Cl)C	0.929	0.143	0.132	0.607	0.255	0.116	0.998	0.619	0.924	0.998	0.898
Compound_863	ClC(=O)C(c1ccccc1)c1ccccc1	0.844	0.51	0.591	0.678	0.282	0.146	0.994	0.986	0.378	0.998	0.992
Compound_864	ClCCOC(OCCCl)OCCCl	0.878	0.08	0.44	0.606	0.049	0.043	0.97	0.984	0.91	0.988	0.472
Compound_865	N#CCCCCCCCCC#N	0.997	0.235	0.183	0.53	0.461	0.143	0.96	0.975	0.764	0.992	0.883
Compound_866	O=C(C1CCCCC1)Oc1ccccc1C	0.605	0.372	0.392	0.593	0.307	0.068	0.428	0.68	0.218	0.998	0.308
Compound_867	O=C(C1CCCCC1)Oc1cccc(c1)C	0.553	0.365	0.447	0.639	0.459	0.037	0.682	0.56	0.308	0.996	0.167
Compound_868	CC(CN=C=O)C	0.607	0.067	0.437	0.521	0.019	0.03	0.048	0.062	0.575	0.466	0.5
Compound_869	COC(=O)CCP(=O)(OC)OC	0.825	0.054	0.29	0.565	0.367	0.328	0.986	0.968	0.411	0.229	0.62
Compound_870	ClC(=O)CCSCCC(=O)Cl	0.761	0.104	0.224	0.658	0.448	0.146	0.999	0.991	0.333	0.999	0.998
Compound_871	C=CCc1ccc(c(c1)OC)Oc1ccccc1	0.837	0.492	0.918	0.668	0.687	0.686	0.9	0.948	0.151	0.94	0.609
Compound_872	S=c1[nH]c2ccccc2c(=O)n1c1ccccc1	0.419	0.572	0.853	0.496	0.423	0.966	0.933	0.344	0.973	0.678	0.645
Compound_873	COc1cccc(c1)c1nnc(o1)c1ccccc1	0.272	0.681	0.869	0.816	0.469	0.605	0.791	0.909	0.459	0.574	0.731
Compound_874	COc1ccccc1c1nnc(o1)c1ccccc1	0.345	0.671	0.869	0.768	0.408	0.595	0.782	0.915	0.586	0.57	0.716
Compound_875	Nc1nc(SCc2ccccc2)c2c(n1)nc[nH]2	0.505	0.604	0.812	0.326	0.526	0.769	0.02	0.028	0.489	0.768	0.753
Compound_876	NN1C(=O)c2c(C1=O)cccc2	0.589	0.423	0.251	0.518	0.072	0.487	0.706	0.061	0.617	0.092	0.343
Compound_877	OCCc1ccc(cc1)Cl	0.17	0.109	0.934	0.612	0.262	0.55	0.983	0.605	0.169	0.198	0.372
Compound_878	ClCC(=O)c1cc2c(o1)c(CC)cc(c2)Br	0.312	0.45	0.988	0.583	0.631	0.641	0.789	0.971	0.744	0.986	0.929
Compound_879	N#Cc1cccc(c1)C(=O)O	0.626	0.18	0.118	0.355	0.461	0.093	0.923	0.563	0.76	0.018	0.627
Compound_880	OC(=O)Cc1cccc(c1)N(=O)=O	0.183	0.183	0.229	0.377	0.06	0.092	0.996	0.543	0.373	0.331	0.561
Compound_881	COc1ccc(cc1)OCC(=O)O	0.383	0.1	0.147	0.299	0.289	0.085	0.538	0.014	0.203	0.055	0.044
Compound_882	OCc1cccc(c1)N	0.242	0.293	0.947	0.49	0.032	0.137	0.876	0.76	0.461	0.01	0.809
Compound_883	OC(=O)Cc1cccc(c1)Cl	0.04	0.094	0.292	0.323	0.254	0.055	0.999	0.016	0.258	0.084	0.061
Compound_884	OC(=O)Cc1cccc(c1)Br	0.094	0.072	0.292	0.323	0.561	0.226	0.995	0.016	0.355	0.073	0.126
Compound_885	OC(=O)Cc1ccc(cc1)Br	0.115	0.072	0.161	0.286	0.163	0.56	0.995	0.015	0.412	0.073	0.126
Compound_886	CCCCCCCCCCCCCC(=O)CC	0.979	0.019	0.315	0.548	0.062	0.095	1.0	0.667	0.251	1.0	0.929
Compound_887	OC(=O)COc1ccc(cc1)C(=O)C	0.374	0.101	0.31	0.339	0.162	0.361	0.965	0.023	0.22	0.038	0.072
Compound_888	[O-]C(=O)COc1ccc(cc1)O	0.665	0.103	0.328	0.495	0.418	0.17	0.694	0.313	0.721	0.069	0.743
Compound_889	OC(=O)COc1ccccc1N(=O)=O	0.48	0.311	0.166	0.35	0.533	0.499	0.958	0.92	0.363	0.488	0.697
Compound_890	OC(=O)COc1cccc(c1)N(=O)=O	0.556	0.381	0.279	0.402	0.401	0.224	0.961	0.699	0.159	0.324	0.701
Compound_891	OC(=O)COc1ccc(cc1)Br	0.551	0.074	0.295	0.358	0.601	0.569	0.972	0.031	0.321	0.245	0.413
Compound_892	[O-]C(=O)COc1ccc(cc1)I	0.561	0.103	0.533	0.531	0.264	0.124	0.946	0.646	0.319	0.531	0.756
Compound_893	COc1ccc(cc1/C=C(/N(=O)=O)\C)OC	0.655	0.514	0.767	0.674	0.274	0.514	0.912	0.652	0.736	0.928	0.957
Compound_894	Nc1ccc(c(c1)S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.472	0.353	0.92	0.455	0.736	0.644	0.953	0.525	0.373	0.052	0.42
Compound_895	Brc1cc(sc1)C=O	0.879	0.476	0.78	0.574	0.419	0.638	0.999	0.961	0.777	0.996	0.65
Compound_896	CCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)O	0.959	0.175	0.037	0.597	0.26	0.571	0.971	0.455	0.627	0.919	0.582
Compound_897	CCCCOP(=O)(OC=C(Cl)Cl)OCCCC	0.835	0.345	0.417	0.69	0.365	0.299	0.997	0.995	0.213	0.996	0.691
Compound_898	BrCCOc1ccc(cc1)Br	0.897	0.152	0.916	0.732	0.603	0.641	0.99	0.741	0.479	0.983	0.851
Compound_899	Cc1c(C)cccc1S	0.741	0.264	0.766	0.69	0.218	0.408	0.985	0.971	0.912	0.996	0.471
Compound_900	[S-]c1ccc(c(c1)C)C	0.817	0.289	0.841	0.562	0.344	0.282	0.985	0.404	0.758	0.995	0.779
Compound_901	CC(c1ccc2c(c1)cc1c(c2)cccc1)(C)C	0.944	0.521	0.897	0.661	0.782	0.834	0.974	0.732	0.931	0.999	0.911
Compound_902	Nc1n[nH]c(=O)[nH]c1=O	0.216	0.348	0.351	0.411	0.17	0.054	0.003	0.011	0.781	0.004	0.386
Compound_903	O=C(OC1CCCCC1)CCCCCCCC(=O)OC1CCCCC1	0.871	0.379	0.106	0.537	0.289	0.477	0.996	0.253	0.144	0.964	0.49
Compound_904	CCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCC	0.871	0.003	0.251	0.736	0.096	0.106	0.998	0.649	0.328	0.998	0.912
Compound_905	O=C(Nc1ccccc1)Nc1ccc2c(c1)n[nH]n2	0.505	0.694	0.959	0.652	0.772	0.676	0.176	0.699	0.816	0.361	0.542
Compound_906	CCCP(=O)(OCC)OCC	0.845	0.075	0.623	0.57	0.403	0.307	0.998	0.318	0.467	0.997	0.667
Compound_907	CC(C1CCNCC1)(C)C	0.041	0.156	0.026	0.276	0.012	0.012	0.0	0.065	0.535	0.026	0.007
Compound_908	c1ccc(cc1)C#Cc1c2ccccc2c(c2c1cc1ccccc1c2)C#Cc1ccccc1	0.836	0.654	0.927	0.646	0.941	0.949	0.996	0.969	0.887	1.0	0.883
Compound_909	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.944	1.0	0.008	0.864	0.141	0.093	0.034	0.083	0.224	0.439	0.093
Compound_910	OCC(c1ccccc1)c1ccccc1	0.183	0.503	0.366	0.476	0.134	0.393	0.987	0.436	0.256	0.679	0.872
Compound_911	OCc1ccc(o1)CO	0.334	0.153	0.188	0.444	0.04	0.11	0.803	0.901	0.581	0.12	0.755
Compound_912	c1ccc(cc1)c1sc(c(c1c1ccccc1)c1ccccc1)c1ccccc1	0.96	0.698	0.99	0.826	0.851	0.908	0.996	0.769	0.986	0.981	0.122
Compound_913	O=C1CCCSc2c(N1)cc(Cl)cc2	0.371	0.454	0.916	0.604	0.701	0.748	0.998	0.74	0.494	0.619	0.483
Compound_914	COc1ccc(c(c1)C(=O)O)C(=O)O	0.418	0.116	0.216	0.304	0.649	0.184	0.992	0.019	0.493	0.259	0.298
Compound_915	N#CC(C#N)(Br)Br	0.883	0.29	0.656	0.639	0.453	0.146	0.978	0.983	0.766	0.995	0.961
Compound_916	COc1cc(C#N)cc(c1OC)OC	0.856	0.145	0.743	0.648	0.45	0.216	0.688	0.127	0.914	0.438	0.688
Compound_917	CCCCOCCOCC=C	0.961	0.155	0.175	0.664	0.666	0.351	0.998	0.941	0.448	1.0	0.849
Compound_918	Oc1ccc(cc1)c1cccc(c1)O	0.947	0.806	0.933	0.844	0.881	0.821	0.998	0.944	0.56	0.536	0.85
Compound_919	CCOP(=O)(C(P(=O)(OCC)OCC)[NH+](C)C)OCC	0.282	0.135	0.654	0.457	0.132	0.176	0.014	0.094	0.243	0.347	0.545
Compound_920	N#Cc1c(C)cccc1N(=O)=O	0.941	0.191	0.8	0.612	0.605	0.093	0.997	0.995	0.713	0.998	0.945
Compound_921	O=N(=O)c1ccccc1C(C)(C)C	0.961	0.308	0.687	0.583	0.373	0.337	0.979	0.985	0.62	0.869	0.935
Compound_922	CC(=O)Oc1ccc(cc1)C1(c2ccc(cc2)OC(=O)C)C(=O)N(c2c1cccc2)C(=O)C	0.505	0.752	0.669	0.67	0.98	0.958	0.99	0.042	0.511	0.655	0.855
Compound_923	COC([NH+](C)C)(OC)C	0.055	0.077	0.289	0.441	0.017	0.012	0.007	0.445	0.336	0.133	0.535
Compound_924	BrCc1ccc(cc1)C(C)(C)C	0.715	0.166	0.794	0.688	0.284	0.455	0.845	0.928	0.787	0.996	0.554
Compound_925	ClC(=C(C(Cl)(Cl)Cl)Cl)Cl	0.921	0.402	0.433	0.617	0.687	0.581	0.996	0.926	0.143	0.999	0.894
Compound_926	CC(=C)C(=O)OCCCl	0.969	0.138	0.328	0.719	0.285	0.027	0.998	0.993	0.924	0.996	0.978
Compound_927	CCS(=O)(=O)C=C	0.739	0.1	0.24	0.641	0.095	0.023	0.951	0.997	0.423	0.999	0.478
Compound_928	OC1=C(O)C(C(C1=O)(C)C)(C)C	0.704	0.287	0.089	0.458	0.188	0.061	0.883	0.164	0.381	0.964	0.595
Compound_929	OC1=C(Br)C(C(C1=O)(C)C)(C)C	0.834	0.391	0.088	0.676	0.356	0.09	0.904	0.941	0.426	0.987	0.895
Compound_930	O=C=Nc1cccc(c1)OC	0.676	0.411	0.912	0.698	0.41	0.237	0.989	0.062	0.433	0.284	0.288
Compound_931	NNC(=O)OCc1ccc(cc1)OC	0.459	0.397	0.886	0.494	0.319	0.646	0.106	0.355	0.618	0.035	0.081
Compound_932	Cc1ccc(cc1)S(=O)(=O)N=S(C(C)C)C(C)C	0.324	0.359	0.828	0.691	0.37	0.26	0.899	0.947	0.37	0.955	0.378
Compound_933	CCC(=O)S	0.715	0.161	0.009	0.217	0.06	0.06	0.993	0.017	0.308	0.987	0.766
Compound_934	OCCOc1ccc(cc1)Cl	0.302	0.076	0.884	0.618	0.304	0.271	0.509	0.619	0.12	0.413	0.43
Compound_935	CCCCCCCCCCCCCCN(CCO)CCO	0.544	0.067	0.13	0.118	0.063	0.723	0.727	0.347	0.95	0.103	0.251
Compound_936	CCCCCCCCCCCCCCCCN(CCO)CCO	0.544	0.067	0.13	0.118	0.063	0.723	0.727	0.347	0.95	0.103	0.251
Compound_937	CC(=O)Nc1ccc(cc1Cl)C	0.617	0.439	0.922	0.566	0.288	0.542	0.999	0.405	0.777	0.957	0.399
Compound_938	N#CCCN(c1cccc(c1)C)CCC#N	0.388	0.418	0.254	0.529	0.187	0.069	0.278	0.948	0.67	0.76	0.78
Compound_939	CCCCC#CC(=O)OC	0.721	0.119	0.485	0.582	0.103	0.794	0.998	0.984	0.754	0.746	0.6
Compound_940	CCCC#CC(=O)OC	0.728	0.12	0.459	0.566	0.062	0.654	0.996	0.946	0.716	0.735	0.595
Compound_941	O=CN(C(=O)C)CN(C(=O)C)C=O	0.188	0.076	0.224	0.556	0.036	0.14	0.012	0.091	0.553	0.621	0.5
Compound_942	O=C(C(=C)C)Oc1c(Br)c(Br)c(c(c1Br)Br)Br	0.899	0.453	0.448	0.636	0.647	0.652	0.9	0.965	0.439	0.999	0.78
Compound_943	CCCCCOc1ccc(cc1)O	0.876	0.232	0.589	0.683	0.748	0.684	0.862	0.946	0.799	0.458	0.827
Compound_944	CCCCCCOc1ccc(cc1)O	0.931	0.282	0.589	0.683	0.748	0.684	0.862	0.946	0.95	0.816	0.918
Compound_945	CCCc1ccc(cc1O)O	0.823	0.307	0.535	0.612	0.569	0.55	0.274	0.703	0.569	0.744	0.051
Compound_946	CCCCOc1cccc(c1)O	0.717	0.242	0.589	0.693	0.76	0.108	0.816	0.648	0.263	0.089	0.579
Compound_947	CCc1cc(Cl)ccc1O	0.596	0.171	0.858	0.708	0.377	0.28	0.302	0.842	0.902	0.968	0.463
Compound_948	CCc1cc(Br)ccc1O	0.771	0.159	0.858	0.708	0.591	0.613	0.802	0.842	0.536	0.988	0.555
Compound_949	OCc1ccccc1Br	0.773	0.081	0.714	0.646	0.115	0.646	0.988	0.626	0.61	0.963	0.758
Compound_950	O=C1C(=Cc2ccc(cc2)Cl)CCC/C/1=C\c1ccc(cc1)Cl	0.877	0.614	0.835	0.662	0.893	0.977	0.997	0.992	0.603	1.0	0.989
Compound_951	CCCCOC(=O)CBr	0.825	0.013	0.167	0.776	0.564	0.129	0.998	0.962	0.754	1.0	0.956
Compound_952	Nc1nc2CCCCc2c(n1)N	0.421	0.473	0.178	0.4	0.23	0.73	0.003	0.089	0.55	0.235	0.424
Compound_953	ClCOC(=O)C(C)(C)C	0.767	0.027	0.677	0.624	0.108	0.016	0.997	0.999	0.442	0.865	0.899
Compound_954	CCN(c1cccc(c1)OC(=O)C)CC	0.224	0.685	0.791	0.615	0.512	0.145	0.014	0.641	0.412	0.167	0.361
Compound_955	CCOC(Cc1ncc[nH]1)OCC	0.364	0.416	0.546	0.44	0.351	0.731	0.001	0.038	0.335	0.631	0.7
Compound_956	O=c1cccc([nH]1)c1ccccc1	0.626	0.576	0.356	0.582	0.282	0.882	0.528	0.121	0.901	0.181	0.59
Compound_957	Nc1ccc(cc1)C(=O)OCc1ccccc1	0.371	0.735	0.948	0.639	0.227	0.989	0.999	0.081	0.803	0.268	0.868
Compound_958	CC(N(C(=O)Cl)C(C)C)C	0.25	0.086	0.336	0.662	0.023	0.115	0.065	0.998	0.415	0.98	0.774
Compound_959	O=Cc1cn(c2c1cccc2)C	0.479	0.583	0.698	0.476	0.099	0.214	0.227	0.241	0.915	0.385	0.683
Compound_960	CC(=O)c1ccc2c(c1)C=CC(O2)(C)C	0.716	0.47	0.492	0.717	0.285	0.964	0.063	0.912	0.92	0.996	0.84
Compound_961	NC(=O)c1ccc(c(c1)N(=O)=O)C	0.903	0.178	0.194	0.428	0.074	0.138	0.887	0.197	0.435	0.628	0.086
Compound_962	COc1c(C#N)cc(cc1N(=O)=O)N(=O)=O	0.953	0.206	0.921	0.772	0.774	0.708	0.996	0.925	0.845	0.99	0.95
Compound_963	NC(=O)CC12CC3CC(C2)CC(C1)C3	0.266	0.335	0.023	0.209	0.155	0.468	0.034	0.055	0.129	0.245	0.161
Compound_964	CCOC(=O)C=C1CCCC1	0.96	0.288	0.877	0.756	0.474	0.221	0.995	0.995	0.795	0.998	0.963
Compound_965	CC1(C)CC=CC1	0.896	0.206	0.329	0.629	0.337	0.014	0.963	0.837	0.95	0.997	0.751
Compound_966	O=c1[nH]c(=O)c2c([nH]1)n(C)c(=O)n2C	0.243	0.447	0.025	0.277	0.101	0.099	0.003	0.033	0.481	0.002	0.347
Compound_967	ClCc1cc(=O)oc2c1ccc(c2O)O	0.224	0.574	0.878	0.568	0.938	0.416	0.703	0.982	0.944	0.514	0.887
Compound_968	CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)[O-]	0.967	0.073	0.382	0.641	0.137	0.108	0.999	0.918	0.813	0.996	0.792
Compound_969	NNC(=O)c1ccccc1N	0.662	0.363	0.968	0.373	0.103	0.444	0.642	0.036	0.69	0.077	0.306
Compound_970	Nc1nc(N)c2c(n1)nc[nH]2	0.416	0.677	0.242	0.36	0.252	0.725	0.002	0.062	0.615	0.766	0.758
Compound_971	CCCSc1c(Cl)c(Cl)nc(c1Cl)Cl	0.478	0.387	0.843	0.655	0.581	0.702	0.998	0.908	0.875	0.721	0.471
Compound_972	Cc1cc(NCCCCCCCCCCNc2cc(C)nc3c2cccc3)c2c(n1)cccc2	0.298	0.355	0.96	0.436	0.873	0.951	0.22	0.337	0.763	0.009	0.272
Compound_973	OCC(CN(C)C)(C)C	0.109	0.123	0.006	0.133	0.015	0.052	0.001	0.57	0.145	0.014	0.179
Compound_974	Clc1nnc(c(c1)C)Cl	0.76	0.332	0.847	0.611	0.129	0.139	0.99	0.826	0.932	0.351	0.211
Compound_975	[O-]C(=O)C(=O)OCC	0.729	0.037	0.402	0.367	0.018	0.028	0.924	0.214	0.124	0.68	0.97
Compound_976	Cc1c(Cc2c(C)c(cc(c2O)C(C)(C)C)C(C)(C)C)c(O)c(cc1C(C)(C)C)C(C)(C)C	0.638	0.441	0.417	0.543	0.823	0.99	0.422	0.931	0.914	0.987	0.767
Compound_977	CCS(=O)(=O)c1nc2c(s1)cc(cc2)N(=O)=O	0.924	0.436	0.983	0.452	0.488	0.658	0.982	0.83	0.484	0.732	0.46
Compound_978	CC(c1ccccc1I)C	0.794	0.167	0.714	0.634	0.198	0.124	0.949	0.694	0.407	0.994	0.211
Compound_979	NC(=S)NN=C1c2ccccc2N(C1=O)C	0.453	0.167	0.956	0.421	0.099	0.098	0.986	0.154	0.755	0.114	0.087
Compound_980	CCCOS(=O)(=O)C	0.772	0.057	0.371	0.513	0.016	0.052	0.999	0.144	0.278	0.856	0.286
Compound_981	CCCCOS(=O)(=O)C	0.783	0.057	0.204	0.557	0.014	0.051	0.999	0.256	0.298	0.856	0.286
Compound_982	C#CCC1(O)CCCCC1	0.927	0.212	0.062	0.48	0.119	0.404	0.943	0.394	0.44	0.792	0.241
Compound_983	NC(=Nc1ccc(cc1)C(=O)Oc1ccc(cc1)N(=O)=O)N	0.782	0.76	0.786	0.582	0.754	0.853	0.937	0.499	0.211	0.791	0.681
Compound_984	c1cc2Oc3cccc4c3c3c2c(c1)ccc3cc4	0.958	0.718	0.989	0.667	0.92	0.844	0.938	0.946	0.941	0.998	0.908
Compound_985	[O-]C(=O)C[NH+](Cc1c(O)c(cc(c1C)C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)C[NH+](CC(=O)O)CC(=O)[O-])O)C(C)C)CC(=O)O	0.68	0.654	0.061	0.318	0.891	0.935	0.7	0.039	0.392	0.519	0.642
Compound_986	c1cc2cccc3c2c(c1)c1c3c2c(c3c1c1cccc4c1c3ccc4)c1c3c2cccc3ccc1	0.988	0.725	0.977	0.622	0.936	0.808	0.983	0.924	0.969	0.999	0.935
Compound_987	CCCCCCCCCCCCCCCCCCOC(=O)CC(=O)C	0.885	0.027	0.243	0.711	0.211	0.248	0.999	0.842	0.57	0.948	0.908
Compound_988	N#CS(=O)(=O)c1ccc(cc1)C	0.601	0.364	0.621	0.526	0.241	0.104	0.984	0.234	0.408	0.968	0.367
Compound_989	O=N(=O)c1cc(cc(c1N=Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.992	0.609	0.972	0.691	0.763	0.561	0.973	0.996	0.847	0.996	0.978
Compound_990	COC(=O)c1cc(OC)c(c(c1)OC)OC	0.548	0.168	0.916	0.607	0.373	0.102	0.875	0.013	0.74	0.339	0.208
Compound_991	c1ccc2c(c1)c1c(c3c2cccc3)c2ccccc2c2c1cccc2	0.988	0.649	0.977	0.613	0.949	0.921	0.996	0.845	0.983	1.0	0.952
Compound_992	COc1ccc(cc1)P1(=S)SP(=S)(S1)c1ccc(cc1)OC	0.681	0.651	0.696	0.692	0.717	0.586	0.989	0.015	0.89	0.975	0.611
Compound_993	CCCCCOC(=O)COc1ccc(cc1Cl)Cl	0.414	0.195	0.766	0.803	0.15	0.129	0.766	0.976	0.467	0.999	0.702
Compound_994	COc1cc(OC)cc(c1)C#N	0.902	0.134	0.771	0.708	0.491	0.06	0.747	0.114	0.822	0.323	0.551
Compound_995	N#Cc1cc(O)cc(c1)O	0.966	0.244	0.693	0.639	0.596	0.091	0.869	0.949	0.833	0.084	0.691
Compound_996	CCN(c1ccc(cc1)CCCCCCCC)c1ccc(cc1)CCCCCCCC	0.819	0.51	0.787	0.549	0.683	0.985	0.957	0.946	1.002	0.996	0.48
Compound_997	OCC(CBr)(CO)CO	0.756	0.095	0.099	0.516	0.168	0.074	0.627	0.774	0.365	0.395	0.861
Compound_998	OC(=O)Cc1cccs1	0.107	0.374	0.088	0.207	0.148	0.348	0.984	0.383	0.55	0.008	0.076
Compound_999	ClC(=O)c1ccc2c(c1)nc(c(n2)Cl)Cl	0.674	0.641	0.712	0.658	0.52	0.486	0.907	0.978	0.629	0.894	0.99
Compound_1000	c1ccc(cc1)Oc1nc(nc(n1)Oc1ccccc1)Oc1ccccc1	0.876	0.584	0.932	0.634	0.735	0.64	0.921	0.855	0.888	0.136	0.695