Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	O=C1CCCN1C	0.212	0.38	0.239	0.463	0.007	0.023	0.042	0.103	0.407	0.033	0.228
Compound_2	CN1CCCC1	0.314	0.365	0.018	0.1	0.014	0.052	0.029	0.038	0.525	0.059	0.201
Compound_3	CN1CCC[C@H]1c1cccnc1	0.058	0.488	0.017	0.134	0.014	0.287	0.001	0.01	0.346	0.002	0.062
Compound_4	COc1cc(ccc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)C(=O)NC1CCN(CC1)C	0.952	0.693	0.81	0.319	0.46	0.506	0.186	0.432	0.95	0.811	0.687
Compound_5	Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C	0.184	0.258	0.096	0.377	0.13	0.701	0.001	0.052	0.719	0.008	0.125
Compound_6	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.046	0.217	0.069	0.223	0.14	0.15	0.001	0.038	0.649	0.024	0.087
Compound_7	Cn1cc[nH]c1=S	0.067	0.22	0.047	0.295	0.009	0.327	0.021	0.005	0.872	0.933	0.718
Compound_8	Cn1ncc(c1)c1cnn2c1nc([C@@H]1CCCNC1)c(c2N)Br	0.41	0.665	0.01	0.544	0.574	0.652	0.012	0.363	0.48	0.027	0.097
Compound_9	Cn1[nH]nnc1=S	0.301	0.268	0.216	0.39	0.082	0.716	0.003	0.012	0.926	0.944	0.612
Compound_10	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl	0.481	0.368	0.889	0.267	0.368	0.618	0.062	0.225	0.394	0.9	0.524
Compound_11	CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC	0.902	0.8	0.371	0.592	0.134	0.167	0.046	0.897	0.95	0.022	0.254
Compound_12	OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)NC)c3ccc(c(c3)c3c(O)cc(cc3[C@H](NC2=O)C(=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)N)O	0.763	0.842	0.358	0.188	0.771	0.688	0.041	0.272	0.395	0.417	0.087
Compound_13	CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2	0.146	0.487	0.387	0.207	0.285	0.561	0.107	0.274	0.025	0.009	0.097
Compound_14	CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2	0.146	0.487	0.387	0.207	0.285	0.561	0.107	0.274	0.025	0.009	0.097
Compound_15	CN[C@H](Cc1ccccc1)C	0.023	0.121	0.333	0.257	0.004	0.068	0.003	0.011	0.379	0.245	0.017
Compound_16	CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O	0.038	0.118	0.048	0.261	0.097	0.307	0.002	0.01	0.26	0.014	0.258
Compound_17	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.32	0.449	0.312	0.469	0.207	0.472	0.16	0.72	0.262	0.053	0.194
Compound_18	O=NN(C)C	0.516	0.089	0.405	0.465	0.155	0.094	0.065	0.837	0.803	0.98	0.677
Compound_19	ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.225	0.179	0.004	0.865	0.962	0.979	0.002	0.645	0.536	0.053	0.331
Compound_20	OCCN(C)C	0.077	0.018	0.015	0.124	0.01	0.009	0.008	0.702	0.054	0.005	0.094
Compound_21	CN(CCN(c1ccccn1)Cc1cccs1)C	0.131	0.627	0.008	0.098	0.093	0.609	0.097	0.12	0.56	0.006	0.057
Compound_22	NCCCN(C)C	0.049	0.179	0.0	0.138	0.006	0.007	0.001	0.22	0.215	0.071	0.109
Compound_23	CN(Cc1ccccc1O)C	0.2	0.237	0.39	0.314	0.021	0.172	0.01	0.948	0.413	0.08	0.011
Compound_24	CN(c1ccncc1)C	0.247	0.332	0.966	0.451	0.058	0.106	0.264	0.051	0.77	0.446	0.115
Compound_25	CN(c1ccccc1)C	0.965	0.411	0.911	0.519	0.145	0.195	0.979	0.885	0.457	0.956	0.414
Compound_26	O=Nc1ccc(cc1)N(C)C	0.958	0.405	0.99	0.578	0.11	0.643	0.984	0.96	0.95	0.997	0.918
Compound_27	CN(c1ccc(cc1)N=NS(=O)(=O)[O-])C	0.921	0.348	0.925	0.475	0.209	0.833	0.989	0.981	0.565	0.746	0.375
Compound_28	CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C	0.919	0.673	0.919	0.525	0.616	0.963	0.984	0.686	0.877	0.971	0.847
Compound_29	O=Cc1ccc(cc1)N(C)C	0.896	0.433	0.723	0.539	0.088	0.876	0.922	0.254	0.957	0.651	0.641
Compound_30	CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C	0.975	0.72	0.895	0.662	0.333	0.965	0.981	0.375	0.95	0.861	0.906
Compound_31	Cc1ccc(cc1)N(C)C	0.882	0.453	0.941	0.566	0.17	0.598	0.949	0.359	0.908	0.919	0.458
Compound_32	O=CN(C)C	0.615	0.09	0.336	0.489	0.109	0.273	0.066	0.287	0.742	0.729	0.342
Compound_33	CN(C(=S)SSC(=S)N(C)C)C	0.567	0.114	0.068	0.478	0.341	0.898	0.189	0.859	0.96	1.0	0.649
Compound_34	CN(C(=O)Nc1ccccc1)C	0.921	0.204	0.871	0.606	0.163	0.158	0.249	0.419	0.662	0.278	0.065
Compound_35	CN(C(=O)Cl)C	0.623	0.084	0.336	0.662	0.165	0.098	0.383	0.998	0.688	0.958	0.721
Compound_36	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C	0.256	0.398	0.122	0.254	0.121	0.583	0.018	0.1	0.321	0.407	0.396
Compound_37	CN(C(=N)NC(=N)N)C	0.053	0.181	0.056	0.502	0.093	0.098	0.002	0.106	0.375	0.323	0.087
Compound_38	O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1cccc2c1cco2	0.127	0.742	0.02	0.226	0.115	0.587	0.126	0.184	0.188	0.006	0.755
Compound_39	ClCl	0.958	0.169	0.752	0.566	0.73	0.061	0.892	0.866	0.978	1.0	0.802
Compound_40	ClCCSCCCl	0.637	0.089	0.438	0.585	0.456	0.079	0.958	0.954	0.709	1.0	0.939
Compound_41	ClCCN(P1(=O)NCCCO1)CCCl	0.053	0.199	0.029	0.36	0.406	0.12	0.001	0.987	0.872	0.038	0.087
Compound_42	ClCCl	0.923	0.079	0.518	0.607	0.662	0.305	0.886	0.983	0.947	0.999	0.885
Compound_43	ClCCCl	0.896	0.063	0.433	0.611	0.316	0.124	0.952	0.983	0.978	0.998	0.933
Compound_44	ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl	0.946	0.544	0.577	0.67	0.371	0.299	0.996	1.0	0.691	0.975	0.815
Compound_45	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.968	0.144	0.664	0.603	0.66	0.805	0.998	0.984	0.755	0.999	0.087
Compound_46	O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.94	0.588	0.732	0.644	0.905	0.651	0.966	0.933	0.345	0.998	0.904
Compound_47	Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1)Cl	0.718	0.543	0.992	0.613	0.675	0.809	0.906	0.97	0.725	0.999	0.991
Compound_48	Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1Cl)Cl	0.712	0.543	0.994	0.599	0.652	0.784	0.961	0.982	0.724	0.999	0.991
Compound_49	Clc1ccc(cc1)c1ccc(cc1Cl)Cl	0.992	0.396	0.901	0.788	0.808	0.494	0.98	0.477	0.905	0.986	0.648
Compound_50	Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl	0.934	0.641	0.938	0.732	0.527	0.692	0.27	0.974	0.854	0.972	0.961
Compound_51	Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl	0.991	0.389	0.975	0.736	0.785	0.77	0.995	0.919	0.926	0.995	0.816
Compound_52	Clc1cc(Cl)c(cc1c1ccc(c(c1)Cl)Cl)Cl	0.989	0.389	0.97	0.805	0.806	0.76	0.991	0.852	0.728	0.995	0.816
Compound_53	Clc1cc(Cl)c(cc1c1ccc(c(c1Cl)Cl)Cl)Cl	0.99	0.389	0.977	0.797	0.809	0.779	0.991	0.927	0.914	0.995	0.816
Compound_54	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl	0.984	0.389	0.977	0.733	0.767	0.766	0.995	0.919	0.925	0.995	0.816
Compound_55	Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl	0.993	0.389	0.99	0.806	0.646	0.662	0.994	0.766	0.825	0.995	0.816
Compound_56	Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl	0.982	0.396	0.952	0.729	0.819	0.744	0.989	0.288	0.972	0.986	0.648
Compound_57	Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl	0.989	0.389	0.96	0.715	0.806	0.76	0.991	0.733	0.903	0.995	0.816
Compound_58	O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.921	0.841	0.521	0.661	0.834	0.419	0.997	0.984	0.087	0.999	0.431
Compound_59	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl	0.895	0.517	0.966	0.698	0.872	0.898	0.881	0.972	0.956	0.988	0.986
Compound_60	Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.953	0.088	0.848	0.601	0.369	0.692	0.999	0.911	0.863	0.999	0.279
Compound_61	ClC=C(Cl)Cl	0.92	0.418	0.433	0.518	0.244	0.317	0.961	0.991	0.375	0.999	0.882
Compound_62	ClC(=C(Cl)Cl)Cl	0.924	0.418	0.433	0.535	0.484	0.386	0.934	0.991	0.618	0.999	0.882
Compound_63	ClC(=C)Cl	0.921	0.408	0.433	0.582	0.17	0.311	0.942	0.993	0.618	1.0	0.869
Compound_64	ClC(Cl)(Cl)Cl	0.927	0.079	0.453	0.591	0.836	0.311	0.839	0.979	0.151	0.999	0.91
Compound_65	C=CC(=C)Cl	0.926	0.306	0.554	0.677	0.3	0.013	0.997	0.994	0.886	1.0	0.925
Compound_66	Cl[Zn]Cl	0.944	0.216	0.518	0.607	0.808	0.609	0.892	0.983	0.978	1.0	0.907
Compound_67	Cl[Sb](Cl)Cl	0.96	0.293	0.324	0.575	0.73	0.898	0.892	0.983	0.978	1.0	0.754
Compound_68	Cl[Nd](Cl)Cl	0.945	0.18	0.324	0.575	0.73	0.061	0.892	0.983	0.978	1.0	0.702
Compound_69	Cl[In](Cl)Cl	0.948	0.17	0.324	0.575	0.73	0.061	0.892	0.983	0.978	1.0	0.631
Compound_70	Cl[Hg]Cl	0.963	0.216	0.518	0.607	0.949	0.457	0.892	0.983	0.978	1.0	0.907
Compound_71	Cl[Fe]Cl	0.947	0.167	0.518	0.607	0.73	0.111	0.892	0.983	0.978	1.0	0.615
Compound_72	Cl[Dy](Cl)Cl	0.934	0.18	0.324	0.575	0.73	0.061	0.892	0.983	0.978	1.0	0.702
Compound_73	Cl[Cd]Cl	0.953	0.216	0.518	0.607	0.919	0.894	0.892	0.983	0.978	1.0	0.907
Compound_74	Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl	0.968	0.144	0.664	0.603	0.66	0.805	0.998	0.984	0.755	0.999	0.087
Compound_75	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.952	0.338	0.199	0.879	0.845	0.742	0.935	0.854	0.511	0.967	0.918
Compound_76	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)CCN(C)C)O	0.645	0.756	0.009	0.336	0.861	0.879	0.006	0.945	0.654	0.041	0.081
Compound_77	CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.014	0.09	0.032	0.391	0.313	0.021	0.0	0.004	0.184	0.013	0.085
Compound_78	CCOS(=O)(=O)C	0.72	0.074	0.72	0.489	0.02	0.063	0.973	0.101	0.248	0.97	0.25
Compound_79	CCOP(=O)(OCC)O	0.922	0.076	0.22	0.303	0.044	0.028	0.699	0.005	0.411	0.76	0.358
Compound_80	CCSCSP(=S)(OCC)OCC	0.712	0.029	0.868	0.52	0.405	0.244	0.975	0.226	0.202	0.999	0.815
Compound_81	CCSCCSP(=S)(OCC)OCC	0.746	0.03	0.864	0.534	0.319	0.063	0.983	0.087	0.181	0.999	0.852
Compound_82	CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC	0.89	0.516	0.994	0.722	0.375	0.162	0.997	0.959	0.644	0.884	0.412
Compound_83	CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N	0.814	0.561	0.95	0.794	0.597	0.898	0.968	0.944	0.372	0.97	0.918
Compound_84	OCCOCCOCCOCC	0.628	0.118	0.285	0.488	0.122	0.214	0.252	0.151	0.208	0.895	0.629
Compound_85	OCCOCCOCC	0.625	0.208	0.285	0.488	0.059	0.098	0.809	0.151	0.208	0.847	0.627
Compound_86	CCOCCOC(=O)C	0.826	0.043	0.48	0.636	0.072	0.026	0.97	0.093	0.61	0.957	0.79
Compound_87	OCCOCC	0.668	0.218	0.285	0.478	0.059	0.098	0.809	0.187	0.171	0.751	0.652
Compound_88	CCOc1cccc(c1)n1cc(nc1c1ccc(cc1)C)C(=O)N1CCN(CC1)c1cc2ccccc2c(c1)C(=O)[O-]	0.335	0.691	0.181	0.63	0.74	0.672	0.996	0.983	0.407	0.607	0.621
Compound_89	CCOc1ccc(cc1)N	0.699	0.219	0.958	0.696	0.457	0.859	0.898	0.879	0.734	0.674	0.761
Compound_90	CCOc1cc(C=O)ccc1O	0.411	0.156	0.37	0.671	0.526	0.171	0.384	0.727	0.224	0.646	0.423
Compound_91	CCOC=O	0.781	0.082	0.741	0.522	0.036	0.132	0.95	0.132	0.541	0.919	0.85
Compound_92	CCOC(OCC)OCC	0.748	0.056	0.661	0.514	0.034	0.028	0.948	0.274	0.404	0.997	0.417
Compound_93	CCOC(=O)N	0.298	0.029	0.216	0.283	0.034	0.039	0.134	0.007	0.053	0.043	0.265
Compound_94	CCOC(=O)CCl	0.878	0.082	0.577	0.712	0.094	0.008	0.997	0.947	0.703	0.996	0.979
Compound_95	CCOC(=O)CCCCCCCCC(=O)OCC	0.902	0.016	0.551	0.688	0.075	0.033	0.991	0.583	0.043	0.996	0.926
Compound_96	CCOC(=O)CCC(=O)OCC	0.778	0.016	0.526	0.658	0.093	0.069	0.994	0.447	0.331	0.996	0.926
Compound_97	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	0.626	0.038	0.842	0.698	0.3	0.133	0.99	0.957	0.46	0.999	0.757
Compound_98	CCOC(=O)CC(=O)OCC	0.817	0.047	0.526	0.652	0.081	0.056	0.878	0.833	0.478	0.881	0.918
Compound_99	CCOC(=O)CC#N	0.845	0.128	0.373	0.668	0.149	0.031	0.986	0.97	0.421	0.317	0.95
Compound_100	CCOC(=O)CBr	0.832	0.064	0.577	0.712	0.512	0.101	0.986	0.947	0.363	0.997	0.965