Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC(COC(=O)C=C(N)C)C	0.22	0.057	0.188	0.699	0.46	0.122	0.825	0.867	0.668	0.532	0.691
Compound_2	CN(CCC=C1c2ccccc2OCc2c1oc1c2cccc1)C	0.244	0.623	0.04	0.322	0.199	0.489	0.314	0.08	0.412	0.39	0.408
Compound_3	CC(=O)OC1C2(C)CCC(C1(C)C)C2	0.937	0.458	0.15	0.471	0.619	0.098	0.064	0.461	0.705	0.943	0.156
Compound_4	CC1CCC(C(C1O)C)C	0.92	0.153	0.051	0.474	0.101	0.026	0.576	0.149	0.349	0.564	0.058
Compound_5	Oc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N	0.107	0.381	0.016	0.211	0.575	0.611	0.001	0.001	0.189	0.001	0.182
Compound_6	NS(=O)(=O)O	0.719	0.107	0.254	0.27	0.646	0.263	0.157	0.684	0.24	0.004	0.375
Compound_7	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)O)(C(F)(F)F)F)(F)F	0.882	0.106	0.511	0.634	0.293	0.037	0.967	0.149	0.157	0.93	0.964
Compound_8	Cc1nc(N)nc(n1)N	0.534	0.185	0.677	0.482	0.035	0.031	0.004	0.383	0.881	0.194	0.155
Compound_9	CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F	0.259	0.244	0.002	0.146	0.824	0.098	0.716	0.291	0.391	0.001	0.116
Compound_10	c1ccc2c(c1)OCC1(COc3c(N=C=N2)cccc3)COc2ccccc2N=C=Nc2c(OC1)cccc2	0.446	0.712	0.902	0.569	0.963	0.806	0.874	0.812	0.646	0.884	0.976
Compound_11	OC(=O)CS	0.351	0.115	0.026	0.201	0.127	0.069	0.499	0.708	0.687	0.008	0.579
Compound_12	FC1(F)C2(F)C(C3(C1(F)C(F)(F)C(C(C3(F)F)(F)F)(F)F)F)(F)C(F)(F)C(C(C2(F)F)(F)F)(F)F	0.971	0.496	0.622	0.613	0.772	0.218	0.831	0.266	0.75	0.999	0.586
Compound_13	CC(C(C)(C)C)NCCCCCCNC(C(C)(C)C)C	0.105	0.077	0.064	0.282	0.033	0.244	0.077	0.058	0.825	0.013	0.11
Compound_14	CCCCCCP(=O)(CCCCCC)CCCCCC	0.857	0.423	0.286	0.593	0.841	0.561	0.999	0.971	0.946	1.0	0.865
Compound_15	Brc1cc2Oc3c(Oc2cc1Br)cc(c(c3Br)Br)Br	0.927	0.501	0.953	0.548	0.654	0.652	0.978	0.948	0.521	0.983	0.978
Compound_16	CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(=O)C2)C)C	0.979	0.768	0.54	0.57	0.672	0.853	0.08	0.652	0.104	0.999	0.657
Compound_17	CC(C1CCC(=O)CC1)(C)C	0.977	0.199	0.263	0.462	0.101	0.025	0.653	0.065	0.592	0.996	0.543
Compound_18	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N	0.069	0.814	0.001	0.177	0.233	0.492	0.001	0.009	0.058	0.11	0.105
Compound_19	CCCCCCCCCCCCCCCCCC(=O)NCCO	0.058	0.087	0.018	0.253	0.021	0.273	0.03	0.052	0.312	0.034	0.056
Compound_20	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCCC2C(C1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl	0.989	0.691	0.612	0.657	0.864	0.647	0.983	0.697	0.232	1.0	0.752
Compound_21	CCOCC1CCC(CC1)COCC	0.916	0.107	0.273	0.48	0.106	0.093	0.995	0.035	0.358	0.998	0.758
Compound_22	O=C(c1cccnc1)OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(C(C1OC(=O)c1cccnc1)OC(=O)c1cccnc1)OC(=O)c1cccnc1	0.315	0.668	0.893	0.56	0.743	0.652	0.722	0.006	0.121	0.04	0.849
Compound_23	O=C1C=CC(=O)C=C1	0.912	0.223	0.637	0.661	0.216	0.144	0.927	0.963	0.953	0.991	0.811
Compound_24	OCC1COC2(O1)CC(C)CCC2C(C)C	0.832	0.381	0.037	0.413	0.193	0.152	0.573	0.124	0.361	0.482	0.366
Compound_25	CN1CCCC(CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2	0.553	0.675	0.43	0.281	0.534	0.744	0.447	0.22	0.323	0.006	0.282
Compound_26	CC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C	0.877	0.606	0.614	0.606	0.841	0.99	0.974	0.449	0.657	0.985	0.662
Compound_27	O=C1C(N)C2N1C(=C(CS2)Cl)C(=O)O	0.067	0.25	0.062	0.35	0.612	0.059	0.002	0.813	0.028	0.536	0.097
Compound_28	CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.811	0.34	0.229	0.723	0.626	0.971	0.086	0.969	0.767	0.889	0.688
Compound_29	OC(=O)CCc1ccc2c(c1)ccc(c2)O	0.563	0.603	0.283	0.345	0.812	0.881	0.998	0.291	0.537	0.353	0.04
Compound_30	O=C(N[C@H](C(=O)O)C[C@@H]1CC1=C)CC[C@@H](C(=O)O)N	0.037	0.358	0.004	0.201	0.123	0.032	0.002	0.183	0.27	0.104	0.481
Compound_31	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)CN(C)C)O	0.952	0.9	0.25	0.72	0.765	0.898	0.239	0.963	0.237	0.809	0.918
Compound_32	Cc1cc(N)nc(n1)C	0.293	0.272	0.703	0.52	0.183	0.316	0.031	0.728	0.177	0.09	0.009
Compound_33	O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	0.952	0.623	0.051	0.385	0.512	0.616	0.078	0.933	0.38	0.953	0.466
Compound_34	CC(=O)C	0.872	0.11	0.435	0.504	0.029	0.016	0.974	0.4	0.902	0.985	0.856
Compound_35	Oc1ccc(cc1N)S(=O)(=O)Nc1ccccc1	0.22	0.205	0.366	0.262	0.381	0.595	0.17	0.1	0.26	0.008	0.275
Compound_36	CNCc1csc(n1)C(C)C	0.213	0.395	0.259	0.354	0.127	0.506	0.002	0.367	0.505	0.058	0.513
Compound_37	O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1	0.488	0.52	0.84	0.583	0.37	0.763	0.989	0.005	0.867	0.98	0.914
Compound_38	CCN(CC(C[N+]12[C@H](O)[C@@H](CC)[C@@H]3C4[C@@H]1C[C@@]1([C@H]([C@@H]2C3)N(C)c2c1cccc2)C4O)O)CC	0.505	0.723	0.0	0.308	0.412	0.506	0.004	0.146	0.263	0.37	0.408
Compound_39	CCN(CCOCCC1=CCC2CC1C2(C)C)CC	0.587	0.513	0.198	0.243	0.597	0.603	0.291	0.339	0.199	0.478	0.5
Compound_40	CP(=O)(Oc1ccccc1)Oc1ccccc1	0.904	0.633	0.64	0.647	0.629	0.036	0.985	0.292	0.934	0.844	0.72
Compound_41	N#CCCN(C)C	0.367	0.187	0.003	0.148	0.077	0.031	0.013	0.233	0.504	0.059	0.607
Compound_42	COC(=O)c1ccc(c(c1)N)C(=O)OC	0.481	0.285	0.948	0.558	0.105	0.335	0.94	0.006	0.676	0.073	0.241
Compound_43	CCCCC(COP(=S)(OCC(C)C)S)CC	0.883	0.07	0.019	0.354	0.118	0.043	0.998	0.012	0.657	1.0	0.709
Compound_44	COC(=O)c1ccc(cc1)C	0.657	0.121	0.86	0.555	0.037	0.146	0.988	0.004	0.607	0.464	0.148
Compound_45	FC(c1nnc(s1)S(=O)(=O)C)(F)F	0.813	0.298	0.58	0.63	0.515	0.381	0.812	0.98	0.385	0.259	0.393
Compound_46	COC1CN(CCCOc2ccc(cc2)F)CCC1NC(=O)c1cc(Cl)c(cc1OC)N	0.307	0.678	0.667	0.128	0.289	0.514	0.666	0.088	0.511	0.341	0.411
Compound_47	CCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O	0.133	0.277	0.053	0.113	0.019	0.047	0.002	0.014	0.168	0.098	0.029
Compound_48	OC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F	0.231	0.285	0.219	0.424	0.835	0.269	0.154	0.504	0.241	0.874	0.674
Compound_49	CC(=C)C(=O)OCCc1ccc(c(c1)n1nc2c(n1)cccc2)O	0.424	0.677	0.394	0.751	0.446	0.891	0.963	0.843	0.778	0.17	0.597
Compound_50	OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C	0.279	0.482	0.796	0.477	0.899	0.633	0.967	0.54	0.174	0.623	0.585
Compound_51	Clc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1Cl)C(=O)C	0.736	0.616	0.992	0.755	0.698	0.558	0.934	0.944	0.433	0.998	0.754
Compound_52	CCCCCCCCCCNC(=O)c1ccc(cc1)N(=O)=O	0.424	0.278	0.317	0.336	0.069	0.337	0.145	0.888	0.68	0.258	0.112
Compound_53	ClC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)Cl	0.928	0.11	0.601	0.651	0.644	0.568	1.0	0.998	0.764	0.989	0.849
Compound_54	BrC1CC=CC=CCC(C(CCC1Br)Br)Br	0.984	0.221	0.534	0.704	0.552	0.493	0.998	0.953	0.895	1.0	0.536
Compound_55	Cc1ccc2c(c1)C(C)(C)C(=O)C2(C)C	0.49	0.372	0.801	0.555	0.077	0.299	0.008	0.293	0.921	0.992	0.803
Compound_56	Clc1ccc(cc1)OCCOC(=C(n1cncc1)C)c1ccc(cc1Cl)Cl	0.369	0.632	0.926	0.849	0.886	0.89	0.029	0.964	0.419	0.968	0.766
Compound_57	NCc1ccccc1N	0.698	0.311	0.9	0.524	0.03	0.095	0.032	0.884	0.776	0.082	0.327
Compound_58	FC(C(F)(F)F)OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F	0.87	0.098	0.494	0.653	0.471	0.246	0.991	0.735	0.239	0.988	0.974
Compound_59	CSc1ccc(cc1)C(=O)C(N1CCOCC1)(C)C	0.056	0.527	0.33	0.295	0.246	0.299	0.012	0.069	0.216	0.112	0.274
Compound_60	NS(=O)(=O)c1cccs1	0.444	0.379	0.012	0.224	0.415	0.572	0.694	0.288	0.664	0.056	0.149
Compound_61	ClCCCCOC(=O)CCCl	0.823	0.057	0.236	0.764	0.351	0.198	0.998	0.996	0.111	0.999	0.987
Compound_62	CCc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.048	0.733	0.013	0.09	0.88	0.177	0.185	0.01	0.384	0.54	0.262
Compound_63	CC(OC(=O)C(=C)C#N)CCCCCC	0.997	0.091	0.059	0.609	0.809	0.121	0.993	0.924	0.625	0.998	0.949
Compound_64	C1CCN(CC1)CCc1onc(n1)CC(c1ccccc1)c1ccccc1	0.249	0.669	0.146	0.11	0.219	0.859	0.067	0.066	0.395	0.203	0.049
Compound_65	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C	0.546	0.1	0.001	0.167	0.023	0.208	0.575	0.123	0.42	0.421	0.212
Compound_66	CC(CC(N(c1cccc2c1cccc2)c1ccccc1)(C)C)(C)C	0.912	0.718	0.538	0.65	0.862	0.842	0.735	0.969	0.554	0.649	0.88
Compound_67	CC(c1cc(C)cc(c1OP1OCC2(CO1)COP(OC2)Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C)C(C)(C)C)(C)C	0.421	0.575	0.806	0.585	0.5	0.518	0.257	0.711	0.905	0.957	0.702
Compound_68	Cc1ccccc1OP(=S)(Oc1ccccc1C)S	0.77	0.548	0.646	0.368	0.37	0.073	0.901	0.004	0.785	0.996	0.77
Compound_69	CCCC[N+](CCCCCC[N+](C)(C)C)(C)C	0.678	0.729	0.042	0.658	0.023	0.444	0.028	0.382	0.298	0.075	0.243
Compound_70	OC(c1c(Br)c(Br)c(c(c1Br)Br)Br)Cc1c(Br)c(Br)c(c(c1Br)Br)Br	0.238	0.402	0.187	0.479	0.612	0.31	0.885	0.407	0.398	0.992	0.883
Compound_71	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C	0.158	0.248	0.077	0.305	0.318	0.52	0.057	0.057	0.119	0.488	0.285
Compound_72	Oc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.944	0.378	0.705	0.71	0.897	0.427	0.984	0.999	0.484	0.271	0.959
Compound_73	O=C1CCC(=O)O1	0.75	0.134	0.274	0.546	0.062	0.035	0.986	0.972	0.708	0.016	0.598
Compound_74	Clc1cc(ccc1Cl)NC(=O)c1c(O)n(C)c(=O)n(c1=O)C	0.358	0.508	0.945	0.636	0.351	0.854	0.505	0.841	0.482	0.014	0.354
Compound_75	Clc1cc(cc(c1O)Cl)c1ccccc1	0.97	0.715	0.832	0.772	0.919	0.742	0.987	0.977	0.933	0.991	0.987
Compound_76	COc1ccccc1NC(=O)c1ccc(cc1O)O	0.737	0.841	0.983	0.791	0.446	0.597	0.994	0.224	0.287	0.714	0.698
Compound_77	O=C=NC(c1cccc(c1)C(N=C=O)(C)C)(C)C	0.578	0.331	0.801	0.561	0.021	0.437	0.639	0.176	0.75	0.44	0.512
Compound_78	COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O	0.952	0.937	0.035	0.75	0.905	0.919	0.92	0.839	0.442	0.49	0.918
Compound_79	O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ccccc1	0.124	0.264	0.406	0.372	0.469	0.423	0.183	0.15	0.338	0.046	0.139
Compound_80	COCOC	0.869	0.044	0.407	0.495	0.198	0.081	0.947	0.746	0.779	0.947	0.758
Compound_81	CCCCCCCCCCCCCCCCCC(=O)N	0.247	0.01	0.028	0.309	0.017	0.1	0.988	0.059	0.572	0.841	0.131
Compound_82	CCOC(=O)C(C(=O)C)C#N	0.838	0.135	0.373	0.611	0.273	0.096	0.861	0.613	0.437	0.202	0.911
Compound_83	C=C1CCC2CC1C2(C)C	0.99	0.394	0.564	0.509	0.71	0.559	0.854	0.965	0.669	0.997	0.867
Compound_84	CC(c1ccccc1)C=CC(c1ccccc1)C	0.616	0.55	0.853	0.675	0.339	0.351	0.989	0.8	0.737	0.993	0.816
Compound_85	CSc1c(C)cc(cc1C)O	0.487	0.272	0.877	0.634	0.183	0.416	0.654	0.084	0.488	0.956	0.608
Compound_86	OCCC(C(F)(F)F)(F)F	0.75	0.078	0.333	0.593	0.247	0.055	0.907	0.097	0.046	0.412	0.875
Compound_87	COP(=S)(Oc1ccc(c(c1)C)N(=O)=O)OC	0.971	0.664	0.968	0.795	0.852	0.147	0.995	0.919	0.61	0.864	0.787
Compound_88	CCCCC(COC(=O)C=CC(=O)OCC(CCCC)CC)CC	0.971	0.067	0.178	0.745	0.72	0.621	0.997	0.922	0.935	1.0	0.938
Compound_89	CCCCC(C(=O)OCC(COC(=O)C(CCCC)CC)(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC)CC	0.876	0.013	0.206	0.669	0.16	0.177	0.989	0.736	0.313	0.961	0.905
Compound_90	CCN(CCCNc1nc(nc(n1)NCCCN(CC)CC)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1nc(NCCCN(CC)CC)nc(n1)NCCCN(CC)CC)CC	0.647	0.544	0.945	0.455	0.806	0.812	0.655	0.932	0.521	0.709	0.879
Compound_91	COC(=O)C(c1ncc(cc1Cl)C(F)(F)F)(C(=O)OC)CNC(=O)c1ccccc1C(F)(F)F	0.379	0.626	0.369	0.474	0.632	0.475	0.44	0.959	0.44	0.025	0.483
Compound_92	OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.952	0.98	0.008	0.687	0.981	0.918	0.92	0.328	0.951	0.554	0.087
Compound_93	OC(=O)C(CBr)Br	0.48	0.031	0.036	0.551	0.7	0.098	0.962	0.998	0.153	0.209	0.797
Compound_94	COc1nccc(c1S(=O)(=O)Cl)C(F)(F)F	0.392	0.393	0.928	0.672	0.094	0.229	0.869	0.821	0.739	0.653	0.5
Compound_95	CCOC(=O)C(=NNc1ccc(cc1)N(=O)=O)C(=O)c1sc2n(n1)c1ccccc1c(=O)n2	0.596	0.616	0.759	0.474	0.544	0.675	0.998	0.407	0.395	0.258	0.555
Compound_96	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C	0.588	0.782	0.012	0.264	0.283	0.614	0.305	0.638	0.306	0.942	0.118
Compound_97	O=C1CCCCCCCCCCC(=O)CC(C1)C	0.979	0.103	0.202	0.437	0.004	0.014	0.992	0.71	0.431	0.994	0.804
Compound_98	Clc1cc(ccc1Oc1ccc(c(c1)O)O)C(F)(F)F	0.981	0.544	0.901	0.83	0.957	0.53	0.872	0.992	0.292	0.964	0.993
Compound_99	CC1(C)CCCC2(C1CCC1(C2CCO1)C)C	0.953	0.568	0.094	0.563	0.458	0.535	0.478	0.206	0.726	0.992	0.876
Compound_100	ClC(=O)C1(C)CCCCC1	0.97	0.176	0.265	0.698	0.14	0.098	0.995	0.999	0.329	0.998	0.846
Compound_101	COC(=O)c1nc(Cl)cc(c1Cl)NC(=O)C	0.251	0.512	0.329	0.397	0.457	0.386	0.775	0.223	0.635	0.467	0.027
Compound_102	COc1ccc(cc1)N1CCNCC1	0.055	0.352	0.104	0.353	0.117	0.353	0.0	0.104	0.497	0.007	0.119
Compound_103	O=C(c1ncccc1C)NC(C)(C)C	0.187	0.31	0.28	0.344	0.009	0.192	0.001	0.09	0.207	0.178	0.133
Compound_104	CCCCCCCCC1CO1	0.965	0.223	0.112	0.6	0.257	0.099	0.995	0.944	0.943	1.0	0.958
Compound_105	CCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)CCCC	0.984	0.687	0.597	0.574	0.967	0.99	0.969	0.983	0.806	0.986	0.974
Compound_106	CCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)O	0.059	0.05	0.022	0.124	0.077	0.026	0.026	0.035	0.364	0.129	0.035
Compound_107	C1CCCCCC2=C(CCCC1)OCCC2	0.972	0.464	0.245	0.523	0.141	0.332	0.996	0.85	0.707	0.993	0.641
Compound_108	OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C(C1O)O)O	0.756	0.462	0.346	0.677	0.897	0.711	0.257	0.722	0.374	0.064	0.899
Compound_109	CCC(Nc1ccc(cc1)NC(CC)C)C	0.645	0.219	0.926	0.377	0.089	0.421	0.002	0.877	0.95	0.952	0.425
Compound_110	CCCCCCCCCCCCN(CCCN)CCCN	0.555	0.183	0.008	0.123	0.023	0.461	0.51	0.348	0.694	0.905	0.243
Compound_111	N=c1[nH]c2c(s1)cc(c(c2)Cl)Cl	0.722	0.622	0.934	0.536	0.667	0.682	0.345	0.932	0.847	0.892	0.621
Compound_112	Clc1cc(Cl)c(c(c1)Cl)Cl	0.959	0.088	0.874	0.646	0.25	0.691	0.999	0.984	0.889	0.999	0.279
Compound_113	OCN1C(=O)CN(C1=O)N=Cc1ccc(o1)N(=O)=O	0.155	0.308	0.431	0.464	0.611	0.576	0.061	0.518	0.3	0.097	0.329
Compound_114	O=C(Nc1ccc(cc1)CON=C(c1ccc(cc1)Cl)C1CC1)NC(=O)c1c(F)cccc1F	0.81	0.657	0.906	0.758	0.988	0.947	0.998	0.899	0.406	0.89	0.917
Compound_115	COC(=O)c1csc(c1C)C	0.594	0.434	0.861	0.403	0.111	0.377	0.998	0.014	0.841	0.799	0.564
Compound_116	ClCC(=O)OC(=O)CCl	0.828	0.068	0.318	0.652	0.139	0.013	0.981	0.994	0.957	0.938	0.983
Compound_117	c1ccc(cc1)c1noc(n1)c1cccs1	0.366	0.619	0.931	0.767	0.528	0.817	0.643	0.94	0.99	0.8	0.16
Compound_118	CCC(OC(=O)CC(C(S(=O)(=O)O)C(=O)OC(COCC(C(F)(F)F)(F)F)CC)C(=O)OC(COCC(C(F)(F)F)(F)F)CC)COCC(C(F)(F)F)(F)F	0.567	0.104	0.093	0.584	0.549	0.418	0.873	0.879	0.411	0.569	0.343
Compound_119	CC(CCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C)C	0.939	0.085	0.982	0.611	0.17	0.276	0.95	0.036	0.531	0.979	0.645
Compound_120	COCCOC(=O)Nc1ccc(c(c1)NC(=O)OCCOC)C	0.649	0.557	0.934	0.669	0.293	0.519	0.183	0.318	0.587	0.007	0.321
Compound_121	CCCOC(=O)C	0.761	0.006	0.342	0.65	0.064	0.026	0.997	0.437	0.618	0.633	0.861
Compound_122	CCOC(C(=O)N(CCN(CCc1ccccc1)C)C)(c1ccccc1)c1ccccc1	0.028	0.47	0.011	0.215	0.06	0.86	0.297	0.006	0.24	0.018	0.121
Compound_123	O=CN1CCCCC1	0.347	0.137	0.277	0.488	0.006	0.452	0.009	0.79	0.683	0.821	0.043
Compound_124	COc1ccc(cc1N(=O)=O)c1ccccc1	0.95	0.738	0.947	0.81	0.845	0.851	0.998	0.987	0.772	0.986	0.938
Compound_125	CCCOc1ccc2c(c1)[nH]c(n2)NC(=O)OC	0.235	0.676	0.714	0.574	0.572	0.695	0.214	0.596	0.524	0.058	0.901
Compound_126	OCCC(CCO)C	0.587	0.112	0.132	0.444	0.033	0.015	0.977	0.067	0.123	0.353	0.409
Compound_127	FC(C(Oc1c(Cl)cc(cc1Cl)N)(F)F)F	0.704	0.464	0.973	0.672	0.797	0.664	0.971	0.913	0.49	0.983	0.962
Compound_128	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F	0.95	0.592	0.965	0.736	0.976	0.898	0.986	0.975	0.467	0.83	0.963
Compound_129	COc1ccccc1	0.898	0.108	0.808	0.681	0.05	0.029	0.975	0.033	0.927	0.962	0.205
Compound_130	O=N(=O)c1c(Cl)c(cc(c1Cl)N)C(F)(F)F	0.97	0.487	0.864	0.602	0.525	0.329	0.977	0.989	0.547	0.933	0.809
Compound_131	O=C(c1ccccc1)OC(COc1cccc2c1cc([nH]2)C)CNC(C)(C)C	0.155	0.799	0.687	0.319	0.848	0.666	0.39	0.045	0.14	0.011	0.452
Compound_132	Clc1ccc(c(c1)N(=O)=O)C	0.956	0.111	0.725	0.702	0.542	0.18	1.0	0.972	0.545	0.999	0.918
Compound_133	C=CCCCCCCCCC(=O)NCCCN(C)C	0.317	0.14	0.001	0.177	0.029	0.151	0.575	0.372	0.348	0.021	0.333
Compound_134	COc1ccc(cc1NC(=O)C)C	0.345	0.378	0.546	0.496	0.066	0.082	0.152	0.006	0.716	0.207	0.256
Compound_135	OC(=O)C=Cc1cccc(n1)C(=CCN1CCCC1)c1ccc(cc1)C	0.246	0.627	0.025	0.346	0.657	0.882	0.359	0.21	0.471	0.074	0.124
Compound_136	CCCCCCC#C	0.975	0.125	0.309	0.5	0.103	0.217	0.998	0.989	0.883	1.0	0.721
Compound_137	CC(=O)OCC(C=NCC1(C)CC(N=CC(COC(=O)C)(C)C)CC(C1)(C)C)(C)C	0.66	0.413	0.365	0.59	0.118	0.674	0.749	0.542	0.379	0.198	0.434
Compound_138	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N	0.437	0.179	0.019	0.21	0.236	0.508	0.003	0.126	0.382	0.044	0.348
Compound_139	OCC(CO)(C)C	0.725	0.05	0.113	0.48	0.035	0.034	0.534	0.582	0.367	0.221	0.365
Compound_140	COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C	0.949	0.986	0.017	0.88	0.905	0.898	0.989	0.981	0.972	0.141	0.964
Compound_141	CCC(=O)c1ccc(cc1)O	0.92	0.133	0.464	0.551	0.645	0.959	0.886	0.584	0.348	0.065	0.156
Compound_142	CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]([C@H](C([C@H]([C@](C[C@H]1C)(C)O)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC)O)C	0.117	0.581	0.0	0.104	0.263	0.411	0.002	0.04	0.15	0.639	0.389
Compound_143	OCCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F	0.802	0.578	0.895	0.807	0.731	0.888	0.467	0.144	0.56	0.055	0.366
Compound_144	CC(=O)NCC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccccc1	0.111	0.457	0.015	0.093	0.038	0.487	0.003	0.271	0.296	0.005	0.066
Compound_145	COc1ccc(nn1)N(S(=O)(=O)c1ccc(cc1)N)C(=O)C	0.183	0.251	0.829	0.542	0.092	0.481	0.004	0.256	0.302	0.001	0.122
Compound_146	COc1ccc(cc1N)N(=O)=O	0.857	0.229	0.994	0.602	0.093	0.418	0.858	0.976	0.767	0.93	0.827
Compound_147	ClNc1nc(NCl)nc(n1)NCl	0.669	0.257	0.858	0.547	0.343	0.049	0.022	0.977	0.916	0.707	0.524
Compound_148	O=Cc1ccco1	0.448	0.19	0.48	0.492	0.008	0.098	0.935	0.984	0.628	0.902	0.817
Compound_149	CC[C@H](C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C	0.638	0.691	0.953	0.556	0.561	0.196	0.917	0.8	0.791	0.748	0.624
Compound_150	O=C1OCC(C)(C)COC(=O)C2C1CC=CC2	0.869	0.416	0.299	0.733	0.342	0.427	0.874	0.932	0.897	0.996	0.752
Compound_151	NCCCCCCCCN	0.297	0.035	0.057	0.386	0.04	0.087	0.002	0.004	0.486	0.103	0.259
Compound_152	Clc1nc(Cl)c(c(c1Cl)Cl)Cl	0.776	0.225	0.942	0.595	0.522	0.631	0.995	0.941	0.975	0.968	0.198
Compound_153	N#CCCCCC#N	0.948	0.249	0.183	0.53	0.244	0.076	0.945	0.975	0.743	0.984	0.888
Compound_154	O=N(=O)c1cc(cc(c1C(=O)O)N(=O)=O)N(=O)=O	0.682	0.198	0.574	0.383	0.106	0.135	0.613	0.974	0.541	0.812	0.847
Compound_155	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12	0.987	0.99	0.085	0.297	0.926	0.833	0.026	0.959	0.46	0.992	0.279
Compound_156	CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C	0.901	0.429	0.229	0.554	0.118	0.455	0.323	0.089	0.87	0.987	0.84
Compound_157	CN1CCC(CC1)C1(O)c2ccc(cc2CCc2c1nccc2)Cl	0.109	0.698	0.462	0.133	0.258	0.321	0.02	0.051	0.306	0.103	0.878
Compound_158	CC(CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)C	0.961	0.035	0.569	0.533	0.218	0.061	0.999	0.575	0.157	0.996	0.618
Compound_159	CCCCOC(=O)C(=O)C1C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.958	1.0	0.224	0.977	0.663	0.961	0.083	0.853	0.391	0.519	0.051
Compound_160	CCOc1cc2ncc(c(c2cc1N)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N	0.616	0.644	0.977	0.644	0.802	0.699	0.856	0.992	0.642	0.463	0.987
Compound_161	COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)C=Cc1cc(OC)c(c(c1)OC)OC	0.639	0.8	0.12	0.348	0.877	0.699	0.968	0.44	0.697	0.199	0.793
Compound_162	CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]1([C@H]3CCC1=O)C	0.905	0.98	0.258	0.676	0.918	0.946	0.011	0.889	0.023	1.0	0.705
Compound_163	COc1ccc(cc1)C=O	0.815	0.154	0.494	0.68	0.18	0.864	0.774	0.006	0.915	0.603	0.266
Compound_164	NC(=N)N1CCc2c(C1)cccc2	0.047	0.387	0.552	0.449	0.005	0.749	0.001	0.182	0.522	0.011	0.032
Compound_165	CCC(=O)c1ccccc1O	0.801	0.214	0.571	0.606	0.246	0.329	0.503	0.486	0.098	0.557	0.164
Compound_166	CCC(c1cc(C(CC)C)c(c(c1)C(CC)C)O)C	0.572	0.124	0.064	0.573	0.337	0.855	0.257	0.734	0.795	0.988	0.344
Compound_167	O=Cc1ccccc1Nc1c(Cl)cccc1Cl	0.794	0.581	0.596	0.562	0.685	0.779	1.0	0.577	0.593	0.995	0.992
Compound_168	COc1cc(ccc1O)C=C1CCCC(=Cc2ccc(c(c2)OC)O)C1=O	0.816	0.686	0.682	0.751	0.905	0.637	0.939	0.964	0.484	0.911	0.972
Compound_169	Nc1ccc(cc1)CCc1ccc(cc1)N	0.741	0.679	0.892	0.517	0.541	0.964	0.991	0.771	0.724	0.984	0.938
Compound_170	CC1CC=CC=CC=CC=CC(OC2OC(C)C(C(C2O)N)O)CC2OC(CC(CC3C(C=CC(=O)O1)O3)O)(O)CC(C2C(=O)O)O	0.053	0.651	0.004	0.113	0.869	0.789	0.019	0.843	0.327	0.037	0.393
Compound_171	CCOC(=O)C(=C)C#N	0.977	0.223	0.498	0.649	0.613	0.067	0.995	0.981	0.564	0.92	0.973
Compound_172	CO[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CCC2C1=CC(=O)OC1)C)C	0.955	1.0	0.002	0.754	0.986	0.947	0.954	0.995	0.955	0.463	0.905
Compound_173	OCC[C@@H](CCC=C(C)C)C	0.875	0.145	0.187	0.535	0.093	0.027	0.28	0.369	0.138	0.247	0.846
Compound_174	CCCCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.072	0.022	0.997	0.133	0.586	0.999	0.833
Compound_175	O=N(=O)c1ccc(c(c1)N(=O)=O)Cl	0.991	0.37	0.931	0.66	0.277	0.18	0.999	0.986	0.95	0.999	0.918
Compound_176	CCC1=CC2CN(C1)Cc1c3ccccc3[nH]c1[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C	0.822	0.819	0.579	0.332	0.722	0.652	0.976	0.882	0.792	0.894	0.973
Compound_177	O=C(C1=C(C)OCCS1(=O)=O)Nc1ccccc1	0.42	0.807	0.765	0.674	0.294	0.762	0.683	0.968	0.451	0.96	0.178
Compound_178	Clc1ccc(cc1)Oc1cccc(c1)Cl	0.946	0.783	0.861	0.697	0.766	0.733	0.703	0.873	0.357	0.997	0.982
Compound_179	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(cc1)OC	0.794	0.75	0.599	0.692	0.602	0.827	0.724	0.273	0.918	0.208	0.733
Compound_180	CCCCCCCCCCCCS	0.921	0.06	0.113	0.556	0.212	0.261	0.998	0.494	0.997	0.997	0.664
Compound_181	CCCn1c(Cl)c(CC)c(=O)n(c1=O)CC	0.306	0.447	0.276	0.589	0.07	0.072	0.037	0.675	0.585	0.574	0.77
Compound_182	CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC	0.95	0.079	0.176	0.615	0.158	0.374	1.0	0.913	0.879	1.0	0.849
Compound_183	Nc1ccc(cc1)Cc1ccc(cc1)N	0.772	0.728	0.927	0.517	0.468	0.949	0.999	0.849	0.862	0.988	0.966
Compound_184	CC(OC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C)C	0.576	0.753	0.993	0.815	0.858	0.74	0.997	0.986	0.479	0.97	0.362
Compound_185	CCC(=O)OCCc1ccccc1	0.424	0.079	0.428	0.709	0.066	0.04	0.998	0.925	0.413	0.991	0.746
Compound_186	CO[C@@H]1CC[C@@](CC1)(NC(=O)Cc1cc(C)ccc1C)C(=O)OC	0.176	0.576	0.129	0.264	0.113	0.179	0.725	0.325	0.373	0.104	0.122
Compound_187	BrCc1ccc(cc1)I	0.826	0.183	0.766	0.673	0.272	0.36	0.999	0.956	0.593	0.996	0.41
Compound_188	OCNC(=O)CCl	0.145	0.113	0.047	0.397	0.347	0.036	0.034	0.899	0.504	0.101	0.623
Compound_189	CCCCCC(COC(=O)C=C)CCC	1.0	0.013	0.178	0.763	0.778	0.296	0.996	0.984	0.844	1.0	0.93
Compound_190	O=N(=O)c1ccc(cc1)S(=O)(=O)O	0.869	0.253	0.969	0.45	0.473	0.476	0.845	0.962	0.264	0.25	0.385
Compound_191	O=Cc1ccncc1	0.347	0.192	0.246	0.528	0.012	0.148	0.015	0.03	0.714	0.679	0.507
Compound_192	CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl	0.952	0.874	0.5	0.73	0.92	0.225	1.0	0.992	0.562	0.87	0.715
Compound_193	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C(C)[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC	0.646	0.87	0.01	0.22	0.409	0.499	0.101	0.687	0.317	0.353	0.525
Compound_194	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	0.257	0.153	0.019	0.312	0.073	0.472	0.045	0.259	0.302	0.212	0.069
Compound_195	Nc1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.808	0.226	0.916	0.513	0.062	0.065	0.952	0.963	0.745	0.987	0.705
Compound_196	O=N(=O)c1ccc(c(c1)O)N	0.911	0.077	0.965	0.506	0.221	0.221	0.993	0.994	0.648	0.495	0.944
Compound_197	OCc1ccc(cc1Cl)Cl	0.704	0.079	0.714	0.68	0.553	0.253	0.913	0.668	0.282	0.933	0.761
Compound_198	CCN(c1ccccc1)CC	0.749	0.621	0.827	0.528	0.113	0.171	0.787	0.825	0.435	0.957	0.299
Compound_199	CCOC(=O)OOC(=O)OCC	0.781	0.039	0.59	0.559	0.071	0.077	0.9	0.144	0.459	0.957	0.4
Compound_200	CN(CCC=C1c2ccccc2C=Cc2c1cccc2)C	0.462	0.517	0.003	0.162	0.131	0.221	0.007	0.02	0.502	0.024	0.087