Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	NC(C=C)CCC(=O)O	0.033	0.092	0.043	0.056	0.119	0.007	0.005	0.071	0.116	0.001	0.188
Compound_2	O=c1[nH]cc(cc1N)c1ccncc1	0.078	0.548	0.078	0.501	0.024	0.311	0.001	0.104	0.667	0.054	0.618
Compound_3	CCOC(=O)c1ccc(cc1O)C	0.433	0.214	0.966	0.606	0.329	0.256	0.022	0.238	0.079	0.199	0.211
Compound_4	Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2	0.124	0.43	0.699	0.35	0.454	0.456	0.149	0.26	0.554	0.053	0.229
Compound_5	CC(C1OC2(CCCC2)OCC1(C)C)C	0.821	0.411	0.114	0.468	0.111	0.114	0.887	0.733	0.516	0.979	0.621
Compound_6	SCC(C(=O)N1CCCC1C(=O)O)C	0.027	0.391	0.012	0.113	0.131	0.136	0.432	0.027	0.2	0.005	0.083
Compound_7	NC(=O)CCCN=C(c1cc(F)ccc1O)c1ccc(cc1)Cl	0.453	0.509	0.396	0.467	0.782	0.777	0.023	0.03	0.511	0.017	0.174
Compound_8	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_9	CC(c1ccc(cc1)C(=O)CC(=O)c1ccccc1)C	0.747	0.598	0.495	0.498	0.33	0.935	0.644	0.677	0.689	0.116	0.925
Compound_10	CC(CC1OCCC(C1)(C)O)C	0.911	0.431	0.333	0.455	0.123	0.06	0.944	0.207	0.368	0.428	0.255
Compound_11	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1CCCO1	0.053	0.69	0.017	0.262	0.258	0.683	0.006	0.169	0.315	0.018	0.747
Compound_12	OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C	0.015	0.425	0.002	0.12	0.254	0.148	0.014	0.014	0.158	0.081	0.029
Compound_13	Clc1ccc(c(c1)Cl)C1(OCC(O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1	0.053	0.769	0.891	0.723	0.893	0.85	0.02	0.993	0.413	0.961	0.416
Compound_14	CCC=CCCOC(=O)c1ccccc1O	0.564	0.406	0.142	0.658	0.378	0.132	0.087	0.765	0.183	0.981	0.79
Compound_15	O=CCCC(C1C(=CCCC1(C)C)C)C	0.987	0.189	0.613	0.602	0.216	0.162	0.747	0.977	0.632	0.996	0.794
Compound_16	CCCN1CC(CSC)CC2C1Cc1c[nH]c3c1c2ccc3	0.369	0.558	0.538	0.161	0.403	0.665	0.617	0.151	0.493	0.116	0.211
Compound_17	O=CC1(C)CCC(=CC1)CCCC(C)C	0.984	0.131	0.95	0.676	0.221	0.356	0.92	0.895	0.229	0.999	0.79
Compound_18	CC(=CC1OCCO1)CCC=C(C)C	0.837	0.291	0.733	0.557	0.239	0.34	0.984	0.96	0.392	0.986	0.881
Compound_19	OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C	0.008	0.443	0.007	0.154	0.149	0.03	0.008	0.004	0.152	0.022	0.031
Compound_20	COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C	0.662	0.546	0.111	0.333	0.264	0.966	0.149	0.041	0.481	0.073	0.047
Compound_21	O=CC1CC2C=C(C1CC2C(C)C)C	0.983	0.359	0.375	0.528	0.218	0.239	0.496	0.996	0.589	0.999	0.965
Compound_22	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_23	CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C	0.817	0.339	0.41	0.578	0.1	0.57	0.06	0.126	0.879	0.992	0.856
Compound_24	NS(=O)(=O)Cc1noc2c1cccc2	0.517	0.475	0.664	0.377	0.303	0.796	0.23	0.676	0.41	0.003	0.457
Compound_25	O=C1NC2=Nc3c(CN2C1)c(Cl)c(cc3)Cl	0.287	0.445	0.928	0.416	0.375	0.758	0.044	0.968	0.445	0.056	0.177
Compound_26	COc1cc(ccc1O)C1OCC(O1)C	0.348	0.219	0.668	0.678	0.5	0.13	0.656	0.326	0.375	0.756	0.44
Compound_27	CCOc1cc(ccc1O)C1OCC(O1)C	0.32	0.252	0.727	0.679	0.609	0.145	0.346	0.936	0.345	0.923	0.327
Compound_28	NC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.415	0.236	0.22	0.194	0.147	0.098	0.581	0.006	0.329	0.421	0.275
Compound_29	O=CC1C=CC2C(C1)C(C)(C)CCC2	0.984	0.436	0.336	0.655	0.433	0.382	0.598	0.895	0.665	0.999	0.767
Compound_30	O=CC1C=CC2C(C1)CCCC2(C)C	0.984	0.436	0.354	0.6	0.433	0.382	0.598	0.843	0.702	0.999	0.767
Compound_31	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2	0.053	0.152	0.689	0.127	0.736	0.85	0.98	0.125	0.95	0.787	0.696
Compound_32	O=CC1CCC2=C(C1)C(C)(C)CCC2	0.984	0.547	0.543	0.586	0.356	0.693	0.782	0.875	0.716	0.999	0.585
Compound_33	OCC1CCC(O1)n1cnc2c1nc[nH]c2=O	0.318	0.569	0.006	0.272	0.107	0.177	0.002	0.047	0.059	0.011	0.087
Compound_34	CCOCCC(CCC=C(C)C)C	0.932	0.1	0.695	0.619	0.104	0.032	0.917	0.625	0.287	0.999	0.98
Compound_35	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C	0.759	0.627	0.62	0.605	0.784	0.997	0.861	0.092	0.529	0.028	0.859
Compound_36	Clc1sc2c(c1)S(=O)(=O)N(C(=C2O)C(=O)Nc1ccccn1)C	0.465	0.496	0.088	0.296	0.252	0.681	0.009	0.149	0.405	0.494	0.161
Compound_37	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F	0.068	0.753	0.018	0.14	0.703	0.539	0.028	0.006	0.403	0.001	0.159
Compound_38	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.053	0.444	0.006	0.069	0.373	0.077	0.013	0.016	0.376	0.002	0.113
Compound_39	Cc1cnc(s1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C	0.261	0.583	0.136	0.201	0.212	0.673	0.007	0.021	0.339	0.08	0.087
Compound_40	O=C(c1ccc(cc1)Cl)NCCN1CCOCC1	0.026	0.289	0.152	0.119	0.031	0.396	0.002	0.007	0.262	0.061	0.058
Compound_41	COc1ccc(cc1)C=CC(=O)OCCC(C)C	0.943	0.287	0.881	0.877	0.475	0.827	0.812	0.285	0.297	0.866	0.178
Compound_42	COC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3	0.969	0.871	0.047	0.508	0.909	0.109	0.965	0.878	0.713	0.847	0.887
Compound_43	CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)OC)C	0.797	0.705	0.971	0.642	0.791	0.664	0.071	0.949	0.602	0.416	0.893
Compound_44	COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O	0.084	0.575	0.464	0.187	0.875	0.659	0.95	0.008	0.36	0.486	0.564
Compound_45	O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O	0.064	0.711	0.005	0.232	0.42	0.407	0.003	0.02	0.3	0.053	0.087
Compound_46	COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C	0.298	0.599	0.988	0.515	0.411	0.699	0.203	0.194	0.438	0.293	0.24
Compound_47	O=C1CCc2c(N1)ccc(c2)OCCCCc1nnnn1C1CCCCC1	0.053	0.671	0.128	0.359	0.285	0.781	0.014	0.765	0.593	0.236	0.087
Compound_48	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F	0.355	0.459	0.009	0.08	0.288	0.366	0.003	0.018	0.121	0.005	0.1
Compound_49	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2	0.129	0.709	0.025	0.228	0.626	0.693	0.14	0.313	0.058	0.011	0.748
Compound_50	CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	0.299	0.456	0.014	0.206	0.19	0.164	0.001	0.047	0.068	0.077	0.202
Compound_51	CC(NCCCC1(C(=O)N)c2ccccc2c2c1cccc2)C	0.016	0.613	0.011	0.294	0.03	0.567	0.23	0.05	0.161	0.0	0.131
Compound_52	CCCCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC	0.952	0.12	0.275	0.564	0.093	0.105	0.993	0.019	0.701	0.993	0.832
Compound_53	COC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)C(=O)OC(C)C)C	0.688	0.813	0.946	0.316	0.676	0.098	0.785	0.271	0.853	0.037	0.912
Compound_54	O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F	0.505	0.782	0.976	0.821	0.522	0.627	0.043	0.935	0.95	0.041	0.733
Compound_55	CCOC(=O)C(NC(C(=O)N1CCCC1C(=O)O)C)CCc1ccccc1	0.185	0.47	0.248	0.258	0.019	0.015	0.038	0.016	0.264	0.509	0.046
Compound_56	NC(c1ccccc1)C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl	0.351	0.236	0.022	0.622	0.281	0.258	0.001	0.395	0.069	0.083	0.29
Compound_57	CC(=O)NCCCS(=O)(=O)O	0.011	0.077	0.015	0.15	0.04	0.112	0.001	0.046	0.393	0.016	0.327
Compound_58	CSc1ccc(cc1)C(=O)c1[nH]c(=O)[nH]c1C	0.053	0.458	0.233	0.455	0.184	0.44	0.037	0.005	0.058	0.009	0.668
Compound_59	N#Cc1cc(c2ccncc2)c([nH]c1=O)C	0.053	0.546	0.219	0.461	0.093	0.098	0.001	0.022	0.666	0.009	0.703
Compound_60	CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F	0.053	0.655	0.251	0.42	0.439	0.449	0.017	0.079	0.058	0.01	0.389
Compound_61	CNC1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.156	0.33	0.743	0.386	0.185	0.898	0.989	0.949	0.519	0.152	0.431
Compound_62	FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F	0.099	0.723	0.04	0.179	0.715	0.499	0.805	0.439	0.404	0.0	0.088
Compound_63	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_64	NC1=NCC2N1c1ccccc1Cc1c2cccc1	0.385	0.574	0.205	0.435	0.422	0.457	0.206	0.041	0.475	0.442	0.278
Compound_65	CCN1CCCC1CNC(=O)c1c(OC)ccc(c1OC)Br	0.102	0.534	0.226	0.226	0.672	0.686	0.041	0.007	0.406	0.015	0.07
Compound_66	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_67	COc1cc2nc(nc(c2cc1OC)N)N(CCCNC(=O)C1CCCO1)C	0.13	0.634	0.0	0.12	0.229	0.646	0.006	0.836	0.434	0.341	0.874
Compound_68	CCCCN(CC(c1cc(Cl)cc2c1c1ccc(cc1C2=Cc1ccc(cc1)Cl)Cl)O)CCCC	0.554	0.476	0.865	0.328	0.715	0.918	0.008	0.185	0.404	0.88	0.458
Compound_69	CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C	0.529	0.726	0.024	0.04	0.093	0.673	0.04	0.013	0.5	0.015	0.201
Compound_70	Cc1ccc(cc1)c1nc2n(c1CC(=O)N(C)C)cc(cc2)C	0.123	0.65	0.357	0.774	0.252	0.745	0.66	0.07	0.303	0.021	0.123
Compound_71	CCCCOCc1ccc(c(c1)OC)O	0.536	0.278	0.278	0.695	0.714	0.042	0.695	0.147	0.541	0.903	0.833
Compound_72	COc1ccc2c(c1C(F)(F)F)cccc2C(=S)N(CC(=O)O)C	0.109	0.638	0.064	0.464	0.228	0.763	0.935	0.684	0.414	0.275	0.252
Compound_73	CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(CC1)c1cccc(c1)Cl	0.334	0.696	0.391	0.286	0.535	0.898	0.121	0.869	0.423	0.061	0.351
Compound_74	CCOC(=O)C(NC(C(=O)N1CC2(CC1C(=O)O)SCCS2)C)CCc1ccccc1	0.348	0.477	0.177	0.244	0.512	0.348	0.041	0.163	0.335	0.338	0.245
Compound_75	OCCNc1ccc(c(c1)N)OC	0.109	0.477	0.948	0.453	0.093	0.114	0.0	0.396	0.328	0.001	0.272
Compound_76	OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C	0.007	0.481	0.064	0.103	0.574	0.662	0.023	0.012	0.058	0.02	0.054
Compound_77	OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.02	0.426	0.023	0.063	0.303	0.647	0.006	0.069	0.154	0.21	0.212
Compound_78	NCCCCC(C(=O)N1CCCC1C(=O)O)NC(C(=O)O)CCc1ccccc1	0.217	0.313	0.034	0.08	0.015	0.011	0.011	0.015	0.058	0.018	0.091
Compound_79	Nc1nnc(c(n1)N)c1cccc(c1Cl)Cl	0.053	0.808	0.947	0.814	0.093	0.098	0.054	0.127	0.933	0.075	0.249
Compound_80	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	0.071	0.411	0.048	0.186	0.015	0.018	0.003	0.012	0.118	0.341	0.021
Compound_81	CC#CC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21	0.952	0.98	0.685	0.632	0.938	0.978	0.968	0.972	0.575	0.244	0.918
Compound_82	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_83	CCOC(=O)C(NC(C(=O)N1Cc2ccccc2CC1C(=O)O)C)CCc1ccccc1	0.363	0.505	0.75	0.287	0.057	0.077	0.121	0.03	0.058	0.745	0.183
Compound_84	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1	0.45	0.474	0.013	0.074	0.49	0.13	0.025	0.049	0.399	0.001	0.102
Compound_85	Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O	0.533	0.711	0.674	0.872	0.104	0.587	0.816	0.172	0.5	0.01	0.564
Compound_86	CCOC(=O)C(NC1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1	0.952	0.762	0.064	0.242	0.6	0.241	0.335	0.027	0.156	0.932	0.369
Compound_87	O=CC1CC2C(C1)C1CC2CC1OC	0.909	0.446	0.04	0.431	0.476	0.748	0.185	0.226	0.266	0.975	0.82
Compound_88	CCOC(=O)C(NC(C(=O)N1C2CCCC2CC1C(=O)O)C)CCc1ccccc1	0.382	0.491	0.116	0.279	0.141	0.269	0.363	0.009	0.288	0.643	0.093
Compound_89	NCCOCC1=C(C(=O)OCC)C(C(=C(N1)C)C(=O)OC)c1ccccc1Cl	0.818	0.658	0.449	0.746	0.905	0.417	0.053	0.036	0.446	0.756	0.918