Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCCC(=O)OCC	0.736	0.006	0.526	0.694	0.044	0.012	0.997	0.449	0.108	0.997	0.894
Compound_2	CCCC(=O)OC(Cc1ccccc1)(C)C	0.395	0.172	0.116	0.618	0.109	0.029	0.841	0.947	0.305	0.97	0.405
Compound_3	CCCC(=O)O	0.364	0.026	0.173	0.106	0.051	0.002	0.967	0.076	0.214	0.041	0.079
Compound_4	CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC	0.647	0.626	0.526	0.501	0.148	0.439	0.071	0.034	0.457	0.045	0.386
Compound_5	CCCC(=O)C	0.884	0.043	0.236	0.538	0.019	0.006	0.974	0.262	0.603	0.979	0.868
Compound_6	CCCBr	0.861	0.058	0.287	0.634	0.156	0.022	0.995	0.982	0.799	1.0	0.92
Compound_7	CCC1COC(=O)O1	0.725	0.156	0.198	0.568	0.071	0.05	0.995	0.485	0.499	0.612	0.362
Compound_8	CCC1CO1	0.81	0.178	0.198	0.535	0.115	0.039	0.991	0.545	0.852	0.998	0.946
Compound_9	CCC1CCC(=O)O1	0.792	0.372	0.081	0.514	0.036	0.056	0.993	0.131	0.222	0.996	0.726
Compound_10	N#CC1(CCC(CC1)C(=O)O)c1ccc2c(c1)n(nc2CC)C1CCCCC1	0.654	0.571	0.19	0.554	0.905	0.559	0.98	0.954	0.38	0.062	0.891
Compound_11	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C	0.653	0.827	0.154	0.378	0.445	0.898	0.984	0.669	0.759	0.966	0.362
Compound_12	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C	0.653	0.827	0.154	0.378	0.445	0.898	0.984	0.669	0.759	0.966	0.362
Compound_13	CCc1nccc(c1)C(=S)N	0.078	0.295	0.1	0.326	0.026	0.587	0.001	0.061	0.527	0.068	0.31
Compound_14	CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=O)NC1=O	0.278	0.149	0.674	0.527	0.316	0.835	0.249	0.946	0.199	0.005	0.475
Compound_15	CCc1ccc(nc1)C	0.293	0.249	0.686	0.567	0.028	0.406	0.001	0.568	0.14	0.461	0.303
Compound_16	CCc1ccccc1C	0.779	0.215	0.884	0.592	0.051	0.012	0.984	0.743	0.745	0.997	0.432
Compound_17	CCc1ccccc1	0.785	0.136	0.672	0.583	0.055	0.06	0.997	0.654	0.89	0.997	0.238
Compound_18	CCc1cccc(c1N)C	0.465	0.263	0.92	0.45	0.079	0.098	0.973	0.716	0.822	0.783	0.284
Compound_19	CCc1ccc(cc1)O	0.854	0.117	0.586	0.637	0.45	0.741	0.506	0.799	0.806	0.677	0.159
Compound_20	CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C	0.778	0.637	0.372	0.282	0.06	0.903	0.683	0.943	0.501	0.525	0.566
Compound_21	CCc1cc(Cc2cc(CC)c(c(c2)CC)N)cc(c1N)CC	0.638	0.516	0.857	0.404	0.396	0.837	0.992	0.401	0.953	0.981	0.852
Compound_22	CCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.378	0.145	0.01	0.32	0.006	0.098	0.001	0.139	0.341	0.02	0.104
Compound_23	CCc1cc(Cc2cc(CC)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O	0.655	0.541	0.228	0.624	0.782	0.993	0.069	0.962	0.95	0.999	0.92
Compound_24	CCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.858	0.15	0.566	0.629	0.601	0.308	0.997	0.949	0.57	0.999	0.313
Compound_25	CCC1(CCC(=O)NC1=O)c1ccc(cc1)N	0.053	0.563	0.052	0.306	0.108	0.549	0.049	0.025	0.654	0.003	0.286
Compound_26	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	0.168	0.38	0.205	0.24	0.051	0.09	0.003	0.049	0.058	0.001	0.087
Compound_27	CCC=O	0.826	0.159	0.248	0.478	0.035	0.38	0.997	0.742	0.811	0.987	0.862
Compound_28	CC(=CCC)C=O	0.907	0.17	0.32	0.599	0.071	0.103	0.984	0.995	0.885	0.999	0.989
Compound_29	CCC/C=C/C/C=C/C=C/C=N/NN=O	0.606	0.167	0.355	0.502	0.273	0.148	0.065	0.831	0.602	0.996	0.69
Compound_30	CCC[Si](OC)(OC)OC	0.921	0.043	0.232	0.573	0.049	0.087	0.998	0.928	0.823	0.86	0.72
Compound_31	CCCN(=O)=O	0.622	0.086	0.253	0.522	0.049	0.098	0.602	0.88	0.858	0.681	0.794
Compound_32	CCC/C(=C\CCC)/C1=C(c2ccccc2)[C@]2([C@@H](C1)CCC2)Nc1ccccc1	0.645	0.547	0.914	0.472	0.556	0.708	0.874	0.745	0.522	0.097	0.791
Compound_33	CCC(C(CCOC(=O)C)C)CC	0.84	0.012	0.093	0.613	0.085	0.023	0.971	0.121	0.745	0.997	0.905
Compound_34	OCCC1CCCCN1C(=O)OC(CC)C	0.162	0.283	0.052	0.517	0.012	0.193	0.011	0.166	0.306	0.027	0.081
Compound_35	CCC(C1N=C(C(S1)C)C)C	0.393	0.415	0.488	0.461	0.182	0.075	0.182	0.141	0.701	0.963	0.666
Compound_36	CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CC(=O)N)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)C)C(C)C)Cc1c[nH]c2c1cccc2)C)CCCNC(=N)N)NC(=O)CNC(=O)CCCC(=O)N)C	0.615	0.608	0.007	0.195	0.448	0.686	0.998	0.133	0.398	0.762	0.318
Compound_37	CC(C(=O)O)CC	0.366	0.028	0.065	0.164	0.044	0.001	0.955	0.093	0.118	0.089	0.227
Compound_38	CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.951	0.82	0.502	0.646	0.967	0.99	0.969	0.949	0.535	0.794	0.918
Compound_39	CCC(c1cc(O)c(cc1O)C(CC)(C)C)(C)C	0.873	0.112	0.582	0.594	0.705	0.566	0.112	0.988	0.643	0.987	0.514
Compound_40	CCC(c1ccc(c(c1)C(CC)(C)C)O)(C)C	0.819	0.093	0.45	0.636	0.616	0.973	0.274	0.422	0.95	0.99	0.428
Compound_41	CCOC(=O)CC	0.746	0.024	0.552	0.7	0.055	0.017	0.997	0.759	0.166	0.937	0.924
Compound_42	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.985	1.0	0.036	0.832	0.947	0.908	0.037	0.835	0.142	1.0	0.304
Compound_43	CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C	0.29	0.561	0.102	0.177	0.056	0.389	0.015	0.122	0.069	0.03	0.516
Compound_44	CCC#N	0.894	0.237	0.165	0.509	0.147	0.038	0.94	0.9	0.748	0.94	0.852
Compound_45	CC1OC(C)OC(O1)C	0.746	0.066	0.6	0.624	0.019	0.038	0.94	0.974	0.696	0.872	0.156
Compound_46	CC1COc2c(N1C(=O)C(Cl)Cl)cccc2	0.952	0.519	0.705	0.591	0.868	0.308	0.956	0.963	0.396	0.836	0.918
Compound_47	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	0.811	0.891	0.896	0.938	0.571	0.764	0.013	0.711	0.384	0.548	0.71
Compound_48	CC1COC(=O)O1	0.667	0.136	0.392	0.575	0.06	0.04	0.997	0.457	0.523	0.622	0.333
Compound_49	CC1CCCCC1	0.969	0.105	0.294	0.456	0.043	0.018	0.991	0.817	0.919	0.998	0.244
Compound_50	CC1CCC(=O)O1	0.694	0.272	0.095	0.545	0.047	0.038	0.995	0.221	0.366	0.504	0.339
Compound_51	CC1CCC(=O)C1=O	0.912	0.241	0.05	0.481	0.017	0.032	0.902	0.285	0.122	0.696	0.667
Compound_52	CC1CC(OC(=O)c2ccccc2O)CC(C1)(C)C	0.749	0.607	0.054	0.582	0.792	0.774	0.434	0.059	0.15	0.919	0.399
Compound_53	CC1CC(O)CC(C1)(C)C	0.834	0.225	0.044	0.531	0.123	0.069	0.474	0.277	0.348	0.619	0.182
Compound_54	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_55	CC1=CC2C(C1C)C1CC2C=C1	0.987	0.43	0.4	0.508	0.717	0.101	0.537	0.925	0.419	0.994	0.805
Compound_56	CC1C=C[C-]=C1	0.884	0.301	0.715	0.662	0.179	0.007	0.985	0.947	0.924	0.998	0.912
Compound_57	CC1C=C(C)CCC1C=O	0.947	0.284	0.642	0.605	0.095	0.115	0.919	0.917	0.695	0.995	0.736
Compound_58	CC1OC(=O)C(OC1=O)C	0.844	0.203	0.282	0.512	0.02	0.025	0.972	0.679	0.342	0.105	0.097
Compound_59	CC1OC(C(=N1)C)C	0.219	0.212	0.558	0.497	0.014	0.102	0.468	0.458	0.485	0.872	0.5
Compound_60	O=C1OC(=O)C2(C1=CCCC2)C	0.927	0.538	0.497	0.6	0.441	0.358	0.99	0.998	0.841	0.886	0.273
Compound_61	O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C	0.939	0.678	0.668	0.637	0.72	0.448	0.983	0.688	0.449	0.301	0.672
Compound_62	CC1=NNC(=O)N(C1)/N=C/c1cccnc1	0.183	0.458	0.811	0.383	0.06	0.268	0.001	0.009	0.411	0.005	0.152
Compound_63	Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C	0.598	0.483	0.237	0.587	0.419	0.678	0.803	0.8	0.411	0.193	0.523
Compound_64	Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	0.469	0.716	0.129	0.568	0.784	0.768	0.817	0.952	0.711	0.46	0.635
Compound_65	Cc1nn(c(c1)N)c1ccccc1	0.229	0.524	0.546	0.412	0.379	0.583	0.302	0.454	0.912	0.067	0.202
Compound_66	Cc1ccc2c(n1)cccc2	0.863	0.563	0.955	0.577	0.491	0.472	0.643	0.93	0.967	0.926	0.905
Compound_67	Cc1ccc2c(n1)c(O)c(cc2Cl)Cl	0.952	0.657	0.848	0.445	0.671	0.625	0.685	0.866	0.95	0.99	0.989
Compound_68	Cc1cnccn1	0.381	0.279	0.581	0.424	0.125	0.036	0.009	0.235	0.933	0.432	0.546
Compound_69	Cc1ncc(n1C)N(=O)=O	0.16	0.178	0.148	0.366	0.093	0.073	0.001	0.291	0.858	0.903	0.81
Compound_70	Cc1ccc(cn1)O	0.343	0.122	0.701	0.535	0.082	0.257	0.006	0.939	0.434	0.532	0.24
Compound_71	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C	0.406	0.378	0.101	0.198	0.105	0.61	0.019	0.03	0.372	0.22	0.425
Compound_72	Cc1cccc(n1)C	0.531	0.212	0.775	0.556	0.168	0.391	0.88	0.977	0.734	0.405	0.184
Compound_73	Cc1sc(c(n1)C(F)(F)F)C(=O)Nc1c(Br)cc(cc1Br)OC(F)(F)F	0.652	0.642	0.792	0.74	0.699	0.635	0.572	0.859	0.511	0.589	0.737
Compound_74	CC(=O)OCC(=O)[C@@]12N=C(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C	0.753	0.89	0.307	0.954	0.437	0.561	0.056	0.489	0.247	0.599	0.23
Compound_75	Cc1cccnc1	0.347	0.183	0.562	0.528	0.005	0.061	0.006	0.015	0.763	0.709	0.106
Compound_76	N#Cc1ccc(nc1)NCCNc1ncc(c(n1)c1ccc(cc1Cl)Cl)c1ncc([nH]1)C	0.319	0.549	0.794	0.611	0.735	0.674	0.966	0.326	0.335	0.02	0.358
Compound_77	Fc1ccc2c(c1)c(C)cn2NC(=O)c1cnc(nc1C)c1ccccn1	0.452	0.717	0.963	0.498	0.685	0.622	0.975	0.855	0.623	0.029	0.159
Compound_78	CC1=CCCC(C1/C=C(/C(=O)C)\C)(C)C	0.97	0.202	0.815	0.616	0.256	0.049	0.173	0.872	0.907	0.998	0.759
Compound_79	CC(=C)C1CC=C(C(=O)C1)C	0.933	0.367	0.549	0.639	0.113	0.047	0.447	0.991	0.715	0.997	0.874
Compound_80	CC1=CCC(CC1)C(=C)C	0.949	0.23	0.666	0.595	0.195	0.03	0.94	0.952	0.909	0.997	0.791
Compound_81	Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C	0.347	0.559	0.333	0.393	0.33	0.629	0.152	0.345	0.389	0.134	0.219
Compound_82	Nc1sc2c(n1)cc(c(c2)C)C	0.761	0.81	0.959	0.645	0.427	0.898	0.971	0.902	0.95	0.608	0.211
Compound_83	OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O	0.389	0.39	0.017	0.237	0.093	0.098	0.002	0.044	0.058	0.066	0.192
Compound_84	Cc1ccc2c(c1)c1c(C)cccc1s2	0.802	0.695	0.969	0.575	0.523	0.512	0.988	0.986	0.943	0.994	0.107
Compound_85	Cc1ccc2c(c1)ccc(=O)o2	0.285	0.543	0.961	0.6	0.116	0.629	0.753	0.832	0.856	0.984	0.603
Compound_86	Cc1ccc2c(c1)nc1c(n2)sc(=O)s1	0.391	0.657	0.593	0.518	0.371	0.506	0.824	0.664	0.499	0.243	0.718
Compound_87	Cc1ccc2c(c1)ccc1c2cccc1	0.952	0.562	0.963	0.632	0.507	0.551	0.995	0.99	0.781	0.999	0.918
Compound_88	Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.888	0.799	0.92	0.66	0.265	0.898	0.768	0.869	0.96	0.867	0.99
Compound_89	Cc1ccncc1	0.372	0.183	0.686	0.551	0.006	0.062	0.006	0.036	0.913	0.709	0.106
Compound_90	Cc1cccc2c1cc1ccccc1c2	0.952	0.562	0.932	0.642	0.507	0.551	0.995	0.994	0.93	0.999	0.918
Compound_91	Cc1cccc2c1cccc2	0.952	0.562	0.932	0.627	0.108	0.083	0.954	0.994	0.973	0.999	0.918
Compound_92	Cc1ccccn1	0.287	0.17	0.563	0.559	0.025	0.132	0.042	0.964	0.926	0.694	0.189
Compound_93	Cc1ccccc1S	0.819	0.286	0.828	0.657	0.159	0.254	0.991	0.965	0.822	0.999	0.479
Compound_94	Cc1cc(ccc1NC(=O)c1ccnn1C)N=Nc1ccccc1C	0.709	0.737	0.89	0.568	0.393	0.564	0.914	0.348	0.511	0.805	0.35
Compound_95	Cc1cc(ccc1N)N=Nc1ccccc1C	0.952	0.802	0.993	0.653	0.199	0.898	0.999	0.962	0.759	0.971	0.739
Compound_96	Cc1ccccc1C	0.912	0.081	0.763	0.567	0.051	0.012	0.984	0.829	0.809	0.995	0.277
Compound_97	Cc1ccccc1	0.899	0.155	0.819	0.559	0.02	0.02	0.991	0.822	0.943	0.998	0.136
Compound_98	Cc1ccc(cc1)N	0.702	0.196	0.947	0.543	0.08	0.402	0.996	0.869	0.878	0.976	0.305
Compound_99	Cc1ccc(c2c1cccc2)C	0.946	0.549	0.932	0.618	0.109	0.095	0.968	0.991	0.958	0.998	0.918
Compound_100	Cc1ccc(cc1)S(=O)(=O)O	0.655	0.301	0.789	0.313	0.859	0.246	0.986	0.067	0.386	0.707	0.044