Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	O=C1NC(c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl	0.053	0.512	0.028	0.136	0.46	0.671	0.018	0.002	0.362	0.415	0.311
Compound_2	OC(c1ccccc1)(C1CCCCC1)CCN1CCCC1	0.053	0.364	0.128	0.044	0.083	0.293	0.003	0.004	0.241	0.054	0.062
Compound_3	OC(c1ccccc1)(C1CCCC1)CCN1CCCCC1	0.047	0.366	0.128	0.044	0.039	0.189	0.001	0.004	0.156	0.054	0.031
Compound_4	CN1C(=O)CC(C1=O)(C)c1ccccc1	0.182	0.438	0.404	0.541	0.021	0.081	0.053	0.024	0.532	0.001	0.4
Compound_5	CC1CCC2C31CCC(C(C3)C2(C)C)(C)O	0.917	0.673	0.037	0.43	0.482	0.194	0.051	0.53	0.361	0.944	0.367
Compound_6	CC1(CC)CC(=O)NC1=O	0.041	0.327	0.186	0.24	0.034	0.04	0.026	0.045	0.424	0.011	0.297
Compound_7	CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC	0.871	0.025	0.083	0.685	0.128	0.177	0.992	0.83	0.489	0.935	0.89
Compound_8	CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O	0.498	0.001	0.279	0.655	0.166	0.098	0.615	0.475	0.471	0.621	0.754
Compound_9	C=CC(OC(=O)C(C)C)(CCC=C(C)C)C	0.912	0.022	0.193	0.695	0.447	0.032	0.677	1.0	0.175	0.989	0.871
Compound_10	CCCC(=O)OC(CCC=C(C)C)(C=C)C	0.896	0.048	0.286	0.687	0.409	0.028	0.676	0.999	0.389	0.999	0.941
Compound_11	CCCC(COC(=O)N)(COC(=O)NC(C)C)C	0.053	0.099	0.051	0.358	0.038	0.086	0.004	0.014	0.067	0.052	0.087
Compound_12	CC1=CC(=O)CC(C1)(C)C	0.972	0.28	0.584	0.676	0.106	0.06	0.448	0.925	0.546	0.999	0.837
Compound_13	CCC(CCCC(C)C)(O)C	0.902	0.095	0.318	0.513	0.108	0.03	0.849	0.35	0.114	0.977	0.722
Compound_14	C=CC(CCC=C(C)C)(O)C	0.773	0.12	0.104	0.56	0.298	0.032	0.068	0.973	0.472	0.459	0.881
Compound_15	CCC(=O)C	0.873	0.086	0.293	0.505	0.02	0.006	0.976	0.332	0.341	0.986	0.859
Compound_16	CC(=C)C(=O)O	0.766	0.121	0.063	0.19	0.203	0.002	0.947	0.255	0.65	0.913	0.924
Compound_17	CC(=O)C=CC1C(=CCC(C1(C)C)C)C	0.948	0.262	0.274	0.599	0.396	0.153	0.069	0.921	0.942	0.999	0.823
Compound_18	CC(=O)C=CC1=C(C)CCC(C1(C)C)C	0.998	0.202	0.588	0.704	0.489	0.544	0.088	0.858	0.941	0.998	0.759
Compound_19	CC(=O)C=CC1=C(C)CCCC1(C)C	1.001	0.181	0.804	0.716	0.518	0.647	0.824	0.889	0.986	0.999	0.803
Compound_20	OCC(C(C(=O)NCCC(=O)O)O)(C)C	0.01	0.043	0.002	0.092	0.018	0.016	0.001	0.044	0.088	0.002	0.019
Compound_21	Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.497	0.205	0.692	0.579	0.413	0.412	0.421	0.141	0.437	0.221	0.285
Compound_22	CCC(=O)OC(C1CCC(=CC1)C)(C)C	0.885	0.186	0.545	0.592	0.276	0.021	0.52	0.908	0.229	1.0	0.86
Compound_23	COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N	0.088	0.171	0.037	0.098	0.081	0.448	0.005	0.004	0.232	0.001	0.146
Compound_24	O=CC(Cc1ccc(cc1)C(C)(C)C)C	0.672	0.108	0.469	0.533	0.069	0.309	0.788	0.365	0.796	0.966	0.332
Compound_25	CN1C(=O)CCS(=O)(=O)C1c1ccc(cc1)Cl	0.297	0.238	0.439	0.441	0.205	0.098	0.018	0.206	0.398	0.167	0.087
Compound_26	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.561	0.325	0.264	0.465	0.126	0.098	0.974	0.196	0.498	0.674	0.087
Compound_27	CN1CCC2=C(C1)C(c1ccccc1)c1c2cccc1	0.21	0.646	0.042	0.116	0.368	0.445	0.067	0.009	0.415	0.003	0.029
Compound_28	CN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.045	0.549	0.061	0.036	0.044	0.676	0.0	0.337	0.573	0.003	0.045
Compound_29	Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C	0.102	0.563	0.133	0.073	0.536	0.936	0.038	0.506	0.572	0.186	0.081
Compound_30	Nc1c(C)n(n(c1=O)c1ccccc1)C	0.055	0.327	0.15	0.272	0.115	0.161	0.008	0.052	0.628	0.019	0.159
Compound_31	O=C1C(c2ccccc2)C(=O)c2c1cccc2	0.442	0.812	0.782	0.43	0.412	0.954	0.113	0.14	0.287	0.062	0.987
Compound_32	CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C	0.104	0.367	0.023	0.253	0.104	0.147	0.013	0.038	0.563	0.164	0.249
Compound_33	Cn1cnc2c1c(=O)[nH]c(=O)n2C	0.063	0.187	0.038	0.183	0.093	0.119	0.0	0.019	0.672	0.003	0.069
Compound_34	O=C1C=C(O)c2c(C1=O)cccc2	0.693	0.578	0.793	0.547	0.151	0.618	0.984	0.434	0.308	0.244	0.934
Compound_35	CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC	0.173	0.485	0.815	0.258	0.95	0.898	0.204	0.935	0.95	0.93	0.918
Compound_36	CN(CCOC(c1ccccc1C)c1ccccc1)C	0.071	0.122	0.01	0.075	0.093	0.098	0.002	0.004	0.122	0.002	0.027
Compound_37	O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1	0.935	0.372	0.314	0.527	0.5	0.539	0.996	0.116	0.52	0.968	0.692
Compound_38	O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1	0.952	0.651	0.865	0.705	0.907	0.432	1.0	0.069	0.73	0.551	0.844
Compound_39	CCOC(=O)c1ccccc1C(=O)OCC	0.806	0.093	0.968	0.586	0.053	0.034	0.994	0.01	0.442	0.797	0.584
Compound_40	CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C	0.801	0.087	0.697	0.572	0.103	0.048	0.988	0.006	0.491	0.722	0.363
Compound_41	CCCCOC(=O)c1ccccc1C(=O)OCCCC	0.882	0.106	0.591	0.604	0.099	0.049	0.988	0.054	0.701	0.745	0.602
Compound_42	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC	0.935	0.108	0.591	0.596	0.099	0.049	0.988	0.27	0.719	0.995	0.825
Compound_43	CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC	0.966	0.108	0.591	0.596	0.09	0.108	0.993	0.27	0.756	0.995	0.825
Compound_44	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC	0.966	0.108	0.591	0.596	0.09	0.108	0.993	0.27	0.756	0.995	0.825
Compound_45	CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C	0.044	0.736	0.012	0.1	0.912	0.098	0.019	0.015	0.042	0.468	0.239
Compound_46	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	0.845	0.433	0.619	0.614	0.281	0.237	0.988	0.095	0.671	0.841	0.807
Compound_47	CCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC	0.952	0.12	0.275	0.564	0.103	0.048	0.988	0.019	0.661	0.993	0.832
Compound_48	CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC	0.883	0.111	0.505	0.718	0.034	0.035	0.992	0.467	0.479	0.996	0.753
Compound_49	CCCCOc1nc2ccccc2c(c1)C(=O)NCCN(CC)CC	0.053	0.685	0.083	0.218	0.176	0.775	0.005	0.068	0.402	0.03	0.332
Compound_50	CN1CCC(CC1)N(c1ccccc1)Cc1cccs1	0.59	0.564	0.085	0.143	0.355	0.837	0.091	0.203	0.464	0.013	0.038
Compound_51	CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1	0.053	0.532	0.021	0.09	0.06	0.409	0.001	0.329	0.061	0.056	0.087
Compound_52	CCN(C(C=C(c1cccs1)c1cccs1)C)CC	0.394	0.597	0.403	0.25	0.3	0.868	0.975	0.687	0.847	0.981	0.833
Compound_53	CN(CCC(c1ccccn1)c1ccccc1)C	0.05	0.498	0.011	0.152	0.075	0.663	0.002	0.005	0.355	0.001	0.053
Compound_54	CN(CCC(c1ccccn1)c1ccc(cc1)Br)C	0.087	0.445	0.02	0.177	0.211	0.645	0.003	0.041	0.444	0.002	0.057
Compound_55	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_56	CCN1C(=O)NC(C1=O)c1ccccc1	0.047	0.257	0.207	0.236	0.021	0.067	0.048	0.038	0.31	0.017	0.123
Compound_57	CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC	0.368	0.617	0.827	0.343	0.905	0.632	0.076	0.513	0.632	0.933	0.922
Compound_58	NNc1nncc2c1cccc2	0.053	0.904	0.984	0.563	0.128	0.898	0.004	0.658	0.908	0.354	0.245
Compound_59	O=C(NC1C(=O)N2C1SC(C2C(=O)O)(C)C)COc1ccccc1	0.097	0.364	0.002	0.139	0.198	0.066	0.014	0.225	0.143	0.016	0.11
Compound_60	CC(CCOC(=O)c1ccccc1O)C	0.543	0.269	0.674	0.647	0.392	0.141	0.126	0.044	0.067	0.082	0.077
Compound_61	O=C(c1ccccc1O)OCCc1ccccc1	0.331	0.599	0.467	0.658	0.71	0.616	0.993	0.064	0.489	0.137	0.563
Compound_62	CCc1cc2c(cc1C(=O)C)C(C)(C)CCC2(C)C	0.915	0.417	0.515	0.562	0.114	0.479	0.26	0.586	0.909	0.993	0.825
Compound_63	O=C1CC(=NN1c1ccccc1)C	0.743	0.291	0.821	0.531	0.068	0.162	0.883	0.039	0.399	0.01	0.357
Compound_64	Nc1ccc(c(c1)C(=O)O)O	0.068	0.424	0.217	0.384	0.301	0.175	0.053	0.034	0.749	0.016	0.388
Compound_65	CC1CCC(C(C1)O)C(=C)C	0.959	0.315	0.034	0.49	0.175	0.013	0.52	0.806	0.375	0.913	0.641
Compound_66	CC1=CC(=O)C(CC1)C(C)C	0.98	0.307	0.851	0.658	0.121	0.025	0.121	0.847	0.562	0.997	0.741
Compound_67	Cc1ccc(c(c1)O)C(C)C	0.655	0.067	0.887	0.629	0.258	0.116	0.233	0.84	0.074	0.978	0.339
Compound_68	O=Cc1ccccc1O	0.797	0.217	0.474	0.666	0.116	0.251	0.836	0.52	0.784	0.633	0.468
Compound_69	COc1ccccc1O	0.908	0.096	0.641	0.657	0.316	0.018	0.971	0.028	0.696	0.91	0.396
Compound_70	NCCCC(Nc1cc(OC)cc2c1nccc2)C	0.053	0.607	0.647	0.259	0.227	0.898	0.002	0.21	0.562	0.009	0.669
Compound_71	CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C	0.233	0.312	0.083	0.24	0.013	0.574	0.002	0.959	0.692	0.13	0.045
Compound_72	CNC(C(c1ccccc1)O)C	0.002	0.183	0.036	0.131	0.002	0.006	0.001	0.008	0.038	0.048	0.087
Compound_73	CCN(C(C(=O)c1ccccc1)C)CC	0.093	0.329	0.202	0.062	0.009	0.109	0.002	0.076	0.302	0.455	0.082
Compound_74	CCN(C(=O)N1CCN(CC1)C)CC	0.088	0.333	0.124	0.54	0.02	0.015	0.001	0.014	0.368	0.544	0.046
Compound_75	COc1ccccc1OC	0.866	0.09	0.808	0.577	0.126	0.055	0.99	0.023	0.624	0.96	0.413
Compound_76	Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1	0.206	0.22	0.082	0.275	0.178	0.26	0.083	0.079	0.252	0.009	0.089
Compound_77	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_78	c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1	0.041	0.375	0.028	0.154	0.093	0.584	0.003	0.023	0.185	0.015	0.057
Compound_79	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_80	CN(CCN(c1ccccn1)Cc1ccccc1)C	0.028	0.609	0.006	0.066	0.044	0.518	0.004	0.0	0.511	0.003	0.039
Compound_81	COc1ccc(cc1)CN(c1ccccn1)CCN(C)C	0.034	0.59	0.016	0.094	0.05	0.098	0.002	0.005	0.353	0.031	0.101
Compound_82	CCCCCC(=Cc1ccccc1)C(OC)OC	0.932	0.307	0.736	0.622	0.062	0.515	0.999	0.987	0.719	0.995	0.85
Compound_83	Nc1ccc2c(c1)nc1c(c2)ccc(c1)N	0.952	0.895	0.986	0.766	0.956	0.898	0.958	0.973	0.866	0.945	0.918
Compound_84	OCC(COc1ccccc1OC)O	0.072	0.127	0.071	0.365	0.164	0.024	0.031	0.009	0.192	0.737	0.097
Compound_85	C=CCc1ccc(c(c1)OC)OC	0.747	0.308	0.932	0.692	0.165	0.183	0.955	0.955	0.143	0.974	0.298
Compound_86	CC=Cc1ccc(c(c1)OC)OC	0.833	0.277	0.904	0.774	0.126	0.167	0.901	0.576	0.659	0.969	0.729
Compound_87	COc1cc(C)ccc1O	0.716	0.091	0.778	0.691	0.415	0.066	0.833	0.037	0.646	0.876	0.4
Compound_88	CCOC(=O)c1ccc(cc1)N	0.192	0.227	0.995	0.659	0.066	0.898	0.988	0.005	0.551	0.042	0.527
Compound_89	CCCOC(=O)c1ccc(cc1)O	0.537	0.168	0.945	0.728	0.872	0.915	0.829	0.061	0.661	0.015	0.12
Compound_90	Oc1ccc(cc1)C(=O)OCc1ccccc1	0.631	0.699	0.886	0.681	0.969	0.991	0.996	0.099	0.95	0.041	0.62
Compound_91	CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl	0.048	0.116	0.032	0.104	0.243	0.598	0.004	0.015	0.343	0.056	0.142
Compound_92	CCCCOC(=O)c1ccc(cc1)O	0.656	0.185	0.893	0.718	0.872	0.915	0.829	0.089	0.95	0.016	0.191
Compound_93	Nc1ccc(c(n1)N)N=Nc1ccccc1	0.952	0.867	0.994	0.801	0.484	0.898	0.089	0.912	0.95	0.059	0.357
Compound_94	c1ccc2c(c1)n[nH]n2	0.532	0.552	0.818	0.476	0.3	0.117	0.979	0.147	0.971	0.498	0.681
Compound_95	Cc1ccc(c(c1)O)C	0.778	0.093	0.921	0.598	0.181	0.098	0.356	0.987	0.22	0.948	0.343
Compound_96	CC(C=O)CC	0.817	0.093	0.214	0.471	0.024	0.098	0.989	0.246	0.741	0.993	0.87
Compound_97	CN1CCCCC1C(=O)Nc1c(C)cccc1C	0.059	0.416	0.011	0.137	0.01	0.012	0.0	0.003	0.164	0.016	0.009
Compound_98	Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O	0.605	0.421	0.292	0.595	0.905	0.898	0.937	0.712	0.884	0.996	0.992