Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC(COC(=O)c1c(Br)c(Br)c(c(c1C(=O)O)Br)Br)O	0.694	0.132	0.223	0.422	0.628	0.233	0.919	0.35	0.412	0.794	0.432
Compound_2	ON=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C#C)OC(=O)C)CC	0.952	0.959	0.88	0.742	0.962	0.896	0.043	0.996	0.314	0.156	0.918
Compound_3	Clc1ccc2c(c1)C(=O)Nc1c(S2)cccc1	0.748	0.6	0.984	0.696	0.759	0.568	0.998	0.969	0.708	0.993	0.903
Compound_4	CN(=O)=O	0.756	0.083	0.148	0.481	0.411	0.153	0.373	0.958	0.913	0.997	0.814
Compound_5	CN(CCOC(c1ccc(cc1)Br)c1ccccc1)C	0.112	0.171	0.028	0.072	0.188	0.618	0.004	0.033	0.333	0.012	0.116
Compound_6	O=CCCC1=CCC(CC1)C(C)C	0.979	0.232	0.461	0.586	0.145	0.159	0.789	0.928	0.603	0.998	0.892
Compound_7	OCCC1=CC[C@H]2C[C@@H]1C2(C)C	0.986	0.448	0.282	0.503	0.683	0.604	0.212	0.62	0.306	0.817	0.842
Compound_8	O=C(C(=O)OCc1ccc(cc1)Cl)OCc1ccc(cc1)Cl	0.578	0.404	0.629	0.638	0.639	0.788	0.931	0.812	0.193	0.954	0.93
Compound_9	OP(=O)c1ccccc1	0.866	0.251	0.172	0.29	0.2	0.023	0.997	0.001	0.915	0.86	0.377
Compound_10	CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C	0.854	0.694	0.936	0.666	0.924	0.898	0.397	0.976	0.741	0.958	0.777
Compound_11	Cc1c(CO)nc[nH]1	0.276	0.274	0.046	0.289	0.129	0.661	0.003	0.242	0.364	0.001	0.552
Compound_12	OCNC(=O)N(C1C(=O)N(C(=O)N1CO)CO)CO	0.146	0.263	0.019	0.26	0.129	0.088	0.0	0.071	0.32	0.05	0.522
Compound_13	OC1C(Cl)C(C(C1Cl)Cl)Cl	0.841	0.226	0.143	0.586	0.454	0.65	0.976	0.719	0.469	0.974	0.916
Compound_14	COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.952	0.475	0.858	0.811	0.345	0.212	0.863	0.909	0.534	0.111	0.7
Compound_15	CCCCCCCCON1C(C)(C)CCC(C1(C)C)OC(=O)CCCCCCCCC(=O)OC1CCC(N(C1(C)C)OCCCCCCCC)(C)C	0.577	0.57	0.02	0.613	0.073	0.215	0.728	0.14	0.257	0.947	0.784
Compound_16	C1CCC(CC1)N1CN(CN(C1)C1CCCCC1)C1CCCCC1	0.488	0.362	0.064	0.202	0.314	0.867	0.432	0.773	0.703	0.26	0.112
Compound_17	COC(=O)C(CCC(=O)N(C)C)C	0.137	0.064	0.685	0.476	0.008	0.066	0.177	0.464	0.376	0.007	0.225
Compound_18	OC1CCC(CC1)C(C)(C)C	0.915	0.252	0.051	0.469	0.189	0.137	0.535	0.49	0.474	0.9	0.355
Compound_19	N1CN(CN(C1)C1CCCCC1)C1CCCCC1	0.24	0.305	0.003	0.154	0.129	0.309	0.002	0.01	0.445	0.027	0.06
Compound_20	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O	0.919	0.886	0.977	0.933	0.914	0.948	0.997	0.962	0.918	0.044	0.969
Compound_21	COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O	0.734	0.515	0.98	0.589	0.749	0.666	0.944	0.917	0.439	0.524	0.231
Compound_22	BrC(C(=O)NC(=O)N)C(C)C	0.06	0.11	0.027	0.294	0.58	0.18	0.065	0.93	0.587	0.161	0.374
Compound_23	C=CCOC1=NS(=O)(=O)c2c1cccc2	0.529	0.406	0.904	0.666	0.059	0.519	0.887	0.949	0.091	0.219	0.284
Compound_24	CCCC(C(C(=O)OCC)(CC=C)C#N)C	0.9	0.124	0.27	0.707	0.752	0.068	0.704	0.994	0.414	0.984	0.912
Compound_25	O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O	0.995	0.734	0.991	0.54	0.951	0.904	1.0	0.987	0.767	1.0	0.954
Compound_26	CCCCCCCCCCCC(=NO)c1cc(C)ccc1O	0.689	0.37	0.727	0.639	0.567	0.98	0.176	0.494	0.475	0.812	0.873
Compound_27	CCCCN(C(=S)[S-])CCCC	0.133	0.274	0.537	0.624	0.026	0.836	0.079	0.919	0.95	1.0	0.918
Compound_28	CC(OC)CO	0.556	0.088	0.061	0.386	0.063	0.057	0.877	0.426	0.312	0.096	0.719
Compound_29	COC(=O)c1ccccc1CS(=O)(=O)N	0.434	0.327	0.325	0.293	0.035	0.197	0.749	0.003	0.35	0.008	0.367
Compound_30	CN1C(=O)CC(C1=O)c1ccccc1	0.11	0.343	0.272	0.42	0.013	0.061	0.033	0.013	0.452	0.011	0.221
Compound_31	CC=NO	0.581	0.24	0.598	0.489	0.044	0.061	0.074	0.504	0.586	0.975	0.804
Compound_32	OC(=O)CSSCC(=O)O	0.244	0.066	0.047	0.258	0.136	0.028	0.063	0.624	0.5	0.534	0.405
Compound_33	COC(=O)c1ccccc1N	0.447	0.265	0.885	0.538	0.096	0.267	0.975	0.046	0.776	0.213	0.346
Compound_34	CC(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)C=CC=C(C=CC1=C(C)CCCC1(C)C)C	0.991	0.413	0.966	0.713	0.879	0.872	0.99	0.978	0.988	0.995	0.741
Compound_35	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC	0.859	0.011	0.296	0.715	0.148	0.181	0.985	0.76	0.164	0.965	0.924
Compound_36	OCCC(CC(C)(C)C)C	0.762	0.144	0.117	0.401	0.085	0.077	0.759	0.212	0.192	0.145	0.5
Compound_37	CC1(CC(c2c1cccc2)(C)C)c1ccccc1	0.724	0.593	0.288	0.588	0.608	0.725	0.768	0.533	0.835	0.996	0.883
Compound_38	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	0.106	0.206	0.199	0.489	0.026	0.06	0.0	0.561	0.585	0.822	0.316
Compound_39	FCCCCCn1cc(c2c1cccc2)C(=O)c1ccccc1I	0.782	0.486	0.919	0.702	0.529	0.454	0.803	0.91	0.431	0.958	0.56
Compound_40	Cc1ccc(c(c1)N(=O)=O)Cl	0.971	0.111	0.834	0.706	0.356	0.13	1.0	0.976	0.647	0.999	0.918
Compound_41	CC1(C)COP(=S)(OC1)OP1(=S)OCC(CO1)(C)C	0.714	0.58	0.585	0.546	0.138	0.345	0.983	0.588	0.684	0.97	0.404
Compound_42	CCN(C(=O)CC#N)CC	0.241	0.173	0.142	0.523	0.034	0.024	0.007	0.532	0.397	0.541	0.794
Compound_43	Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O	0.44	0.78	0.965	0.788	0.607	0.499	0.895	0.995	0.405	0.275	0.898
Compound_44	OC(P(=O)(O)O)CP(=O)(O)O	0.385	0.12	0.006	0.274	0.418	0.229	0.091	0.005	0.441	0.01	0.08
Compound_45	Oc1ccccc1C(CC(C)(C)C)(C)C	0.765	0.074	0.541	0.619	0.442	0.486	0.352	0.876	0.692	0.979	0.224
Compound_46	COc1cc(ccc1OC)CC1N(C)CCc2c1cc(OC)c(c2)OC	0.091	0.76	0.157	0.146	0.057	0.613	0.003	0.004	0.198	0.068	0.257
Compound_47	CCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O	0.717	0.298	0.227	0.273	0.648	0.508	0.99	0.104	0.469	0.935	0.093
Compound_48	CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC	0.945	0.039	0.203	0.583	0.099	0.064	0.996	0.953	0.107	0.986	0.868
Compound_49	CCC(C(C#N)(CC)C)(C#N)C	0.971	0.153	0.126	0.452	0.369	0.066	0.438	0.823	0.596	0.98	0.882
Compound_50	O=CCC(c1ccccc1)C	0.684	0.106	0.409	0.477	0.034	0.09	0.974	0.384	0.563	0.951	0.302
Compound_51	CC(CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C)C	0.873	0.09	0.615	0.662	0.15	0.075	0.986	0.648	0.71	0.979	0.532
Compound_52	CC1C(C)(C)c2c(C1(C)C)cccc2	0.66	0.3	0.444	0.546	0.233	0.229	0.366	0.14	0.861	0.999	0.62
Compound_53	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C	0.952	0.689	0.033	0.719	0.957	0.879	0.965	0.754	0.858	0.893	0.758
Compound_54	ClCC(=O)N(c1c(C)cccc1C)Cc1sccc1OC	0.705	0.685	0.886	0.625	0.823	0.646	0.989	0.761	0.599	0.481	0.768
Compound_55	O=C1c2ccccc2NC1=C1Nc2c(C1=O)cccc2	0.32	0.686	0.874	0.522	0.674	0.427	0.987	0.286	0.809	0.286	0.994
Compound_56	OC(=O)CCc1ccccc1	0.434	0.074	0.135	0.204	0.073	0.032	0.996	0.017	0.314	0.002	0.007
Compound_57	C1Cc2c(C1)cccc2	0.562	0.365	0.751	0.538	0.13	0.097	0.973	0.748	0.887	0.998	0.689
Compound_58	O=CC=C(CCC=C(C)C)C	0.835	0.015	0.701	0.514	0.17	0.252	0.952	0.948	0.9	0.995	0.952
Compound_59	COc1cc(cc(c1OC)OC)Cc1c(N)[nH]c(nc1=O)N	0.233	0.582	0.371	0.492	0.239	0.206	0.097	0.041	0.861	0.002	0.447
Compound_60	CCOc1cc(N)c(cc1NC(=O)c1ccccc1)OCC	0.717	0.736	0.991	0.645	0.473	0.415	0.684	0.358	0.374	0.086	0.676
Compound_61	Cc1cc(C)c(c(c1)C)C(=O)P(=O)(c1ccccc1)c1ccccc1	0.57	0.385	0.938	0.57	0.859	0.275	0.997	0.405	0.91	0.816	0.777
Compound_62	O=C1N(CC2=Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2	0.419	0.674	0.239	0.483	0.867	0.777	0.958	0.24	0.614	0.77	0.636
Compound_63	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.879	0.937	0.062	0.551	0.959	0.943	0.836	0.995	0.947	0.872	0.087
Compound_64	COCCCNc1nc(SC)nc(n1)NC(C)C	0.641	0.328	0.808	0.36	0.038	0.129	0.001	0.073	0.475	0.102	0.383
Compound_65	CC(c1cccc(c1)OP(=O)(Oc1cccc(c1)C(C)C)Oc1ccccc1)C	0.715	0.549	0.908	0.611	0.911	0.083	0.997	0.368	0.355	0.968	0.666
Compound_66	CCCC(c1cc(O)c(cc1O)C(CCC)(C)C)(C)C	0.854	0.214	0.571	0.581	0.705	0.566	0.112	0.989	0.735	0.977	0.578
Compound_67	CC(=O)OCC[N+](C)(C)C	0.064	0.195	0.043	0.617	0.04	0.004	0.011	0.028	0.254	0.0	0.119
Compound_68	COc1ccc(cc1)CCC(=O)O	0.453	0.116	0.189	0.359	0.22	0.33	0.941	0.005	0.38	0.003	0.0
Compound_69	CCc1ccccc1C	0.779	0.215	0.884	0.592	0.051	0.012	0.984	0.743	0.745	0.997	0.432
Compound_70	CCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.54	0.207	1.0	0.967	0.933	1.0	0.973
Compound_71	CCN(CCOC(=O)C1(CCCC1)c1ccccc1)CC	0.089	0.454	0.013	0.177	0.078	0.046	0.122	0.069	0.058	0.055	0.17
Compound_72	ClCC(C[N+](C)(C)C)O	0.195	0.17	0.003	0.502	0.026	0.019	0.072	0.369	0.216	0.016	0.228
Compound_73	COCCOC(=O)C	0.836	0.031	0.372	0.629	0.072	0.026	0.97	0.389	0.866	0.656	0.588
Compound_74	O=C(C(=C)C)OC(=O)C(=C)C	0.923	0.128	0.226	0.559	0.373	0.026	0.994	0.99	0.935	0.989	0.969
Compound_75	Cc1ccc(cc1)C(N)C	0.341	0.096	0.604	0.52	0.009	0.218	0.036	0.133	0.711	0.83	0.056
Compound_76	O=C(C(C)(C)C)[C@@H](n1ccnn1)Cc1ccc(cc1)Cl	0.564	0.616	0.663	0.639	0.205	0.38	0.016	0.179	0.279	0.557	0.582
Compound_77	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1	0.053	0.746	0.354	0.265	0.204	0.599	0.14	0.95	0.315	0.925	0.918
Compound_78	O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CC2C(C1)CCC2	0.053	0.224	0.069	0.099	0.238	0.384	0.021	0.012	0.336	0.027	0.189
Compound_79	Nc1ccccc1Oc1ccccc1	0.674	0.696	0.974	0.648	0.344	0.335	0.997	0.991	0.904	0.992	0.98
Compound_80	O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CCC2=O)C)C	0.968	1.0	0.227	0.703	0.914	0.893	0.009	0.87	0.127	0.998	0.5
Compound_81	Clc1c(N)c(Cl)c(c(c1Cl)Cl)Cl	0.883	0.218	0.974	0.587	0.093	0.609	0.997	0.188	0.709	0.992	0.399
Compound_82	CCCCCCCCCCOC1CCS(=O)(=O)C1	0.595	0.463	0.048	0.532	0.193	0.171	0.96	0.968	0.614	0.93	0.293
Compound_83	BrC(C(=O)N)Br	0.249	0.083	0.034	0.307	0.39	0.104	0.26	0.708	0.674	0.899	0.605
Compound_84	O=c1cc[nH]c(=O)[nH]1	0.261	0.218	0.184	0.405	0.296	0.117	0.156	0.021	0.876	0.133	0.767
Compound_85	OC(=O)C1OC(C(C(C1O)O)O)N(S(=O)(=O)c1ccc(cc1)N)c1noc(c1)C	0.481	0.251	0.051	0.389	0.226	0.475	0.034	0.038	0.252	0.005	0.12
Compound_86	Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C	0.143	0.177	0.019	0.168	0.336	0.516	0.187	0.011	0.069	0.031	0.192
Compound_87	CCCC1CCC(CC1)c1cccc(c1)F	0.813	0.224	0.607	0.596	0.223	0.095	0.699	0.897	0.67	0.997	0.208
Compound_88	COc1c(O)cc(cc1OC)Cc1cnc(nc1N)N	0.102	0.427	0.199	0.491	0.34	0.178	0.011	0.072	0.853	0.01	0.542
Compound_89	COc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)Nc1nc(F)nc(c1Cl)F	0.733	0.393	1.001	0.606	0.817	0.662	0.982	0.878	0.53	0.663	0.458
Compound_90	COc1cc(N=Nc2cc3c(cc2S(=O)(=O)O)cc(cc3S(=O)(=O)O)S(=O)(=O)O)c(cc1N=Nc1ccc(c2c1cccc2S(=O)(=O)O)Nc1nc(N)nc(n1)[n+]1cccc(c1)C(=O)O)NC(=O)C	0.545	0.483	0.974	0.507	0.715	0.654	0.925	0.817	0.415	0.014	0.423
Compound_91	CC1CCN(CC1N(c1nc(Cl)nc2c1cc[nH]2)C)Cc1ccccc1	0.284	0.606	0.08	0.233	0.412	0.819	0.565	0.528	0.562	0.313	0.11
Compound_92	S=C1NCNN1CC(C1(Cl)CC1)(Cc1ccccc1Cl)O	0.294	0.478	0.043	0.642	0.269	0.549	0.041	0.446	0.426	0.314	0.437
Compound_93	CCCCCCCCCCCCO	0.928	0.03	0.113	0.556	0.069	0.063	0.937	0.494	0.204	0.901	0.571
Compound_94	ClC(=O)C(=O)Cl	0.898	0.086	0.407	0.612	0.471	0.101	0.974	1.0	0.498	0.981	0.99
Compound_95	CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](O)C	0.627	0.679	0.903	0.69	0.624	0.898	0.957	0.987	0.416	0.216	0.384
Compound_96	COCc1c(c2ccc(cc2)F)c(C=C[C@H](C[C@H](CC(=O)O)O)O)c(nc1C(C)C)C(C)C	0.827	0.816	0.883	0.455	0.443	0.567	0.506	0.777	0.223	0.158	0.224
Compound_97	COc1ccc2c(c1)ccc(c2)C(=O)C	0.766	0.802	0.932	0.741	0.316	0.968	0.956	0.559	0.636	0.86	0.934
Compound_98	Fc1ccc(c(c1)F)C(C(c1ncn(=O)cc1F)C)(Cn1cncn1)O	0.461	0.671	0.285	0.798	0.364	0.6	0.716	0.443	0.403	0.017	0.695
Compound_99	CC(=O)Cl	0.908	0.105	0.402	0.661	0.04	0.059	0.989	0.998	0.903	0.999	0.957
Compound_100	OCC1OC(=O)N(C1)c1cccc(c1)C	0.648	0.344	0.175	0.436	0.058	0.056	0.278	0.012	0.425	0.003	0.097