Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC(=O)OCc1ccccc1	0.487	0.184	0.683	0.575	0.07	0.048	0.987	0.949	0.837	0.616	0.332
Compound_2	CC(CC(=O)OCC=Cc1ccccc1)C	0.904	0.18	0.962	0.729	0.15	0.121	0.982	0.993	0.59	0.991	0.372
Compound_3	CCOC(=O)C=C	0.977	0.047	0.791	0.769	0.629	0.31	1.0	0.998	0.793	0.995	0.918
Compound_4	CCC(=O)OCCC(CCC=C(C)C)C	0.908	0.031	0.481	0.723	0.196	0.012	0.954	0.982	0.211	1.0	0.971
Compound_5	CCOC(=O)C	0.801	0.038	0.577	0.612	0.049	0.017	0.97	0.262	0.687	0.837	0.895
Compound_6	CC(=CC(=O)C)C	0.911	0.1	0.655	0.668	0.054	0.005	0.625	0.989	0.951	1.0	0.986
Compound_7	CCOC(=O)CC(=O)C	0.691	0.041	0.515	0.634	0.076	0.056	0.994	0.72	0.435	0.629	0.862
Compound_8	CCCCCCC(=O)OCC=C	0.941	0.009	0.516	0.688	0.482	0.06	0.996	0.996	0.077	1.0	0.94
Compound_9	CCCCCCCCCCCCOC(=O)C(=C)C	0.993	0.054	0.12	0.749	0.566	0.095	1.0	0.967	0.933	1.0	0.973
Compound_10	OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1	0.053	0.27	0.128	0.044	0.077	0.294	0.002	0.004	0.246	0.068	0.038
Compound_11	CCOC(=O)C1(CCN(CC1)CCc1ccc(cc1)N)c1ccccc1	0.241	0.641	0.061	0.277	0.458	0.712	0.398	0.131	0.279	0.017	0.68
Compound_12	CCC(=O)OC(CCC=C(C)C)(C=C)C	0.912	0.048	0.334	0.671	0.43	0.037	0.714	1.0	0.22	0.999	0.941
Compound_13	CC(=O)NS(=O)(=O)c1ccc(cc1)N	0.043	0.117	0.006	0.137	0.078	0.131	0.071	0.002	0.106	0.006	0.07
Compound_14	Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C	0.053	0.191	0.018	0.093	0.167	0.468	0.043	0.026	0.301	0.005	0.136
Compound_15	Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.053	0.117	0.013	0.066	0.086	0.098	0.003	0.001	0.153	0.002	0.067
Compound_16	COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1	0.45	0.675	0.411	0.249	0.508	0.666	0.08	0.187	0.166	0.011	0.288
Compound_17	CC(CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C)C	0.921	0.08	0.941	0.587	0.103	0.048	0.988	0.024	0.344	0.432	0.457
Compound_18	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.052	0.727	0.017	0.2	0.904	0.18	0.953	0.094	0.411	0.001	0.918
Compound_19	CN1CCC(CC1)OC(c1ccccc1)c1ccccc1	0.037	0.339	0.024	0.057	0.053	0.449	0.001	0.004	0.22	0.005	0.026
Compound_20	CCOc1ccc2c(c1C(=O)NC1C(=O)N3C1SC(C3C(=O)O)(C)C)cccc2	0.115	0.303	0.008	0.258	0.332	0.104	0.404	0.868	0.381	0.74	0.21
Compound_21	OC(=O)C1CCCN1	0.0	0.224	0.019	0.117	0.036	0.002	0.001	0.016	0.076	0.0	0.05
Compound_22	c1scc(n1)c1nc2c([nH]1)cccc2	0.449	0.77	0.894	0.487	0.424	0.712	0.291	0.121	0.613	0.705	0.588
Compound_23	ClCCN(c1ccc(cc1)CC(C(=O)O)N)CCCl	0.53	0.251	0.058	0.243	0.773	0.051	0.0	0.688	0.3	0.059	0.918
Compound_24	OC(=O)c1ccc(cc1)N	0.322	0.302	0.571	0.35	0.054	0.456	0.976	0.065	0.343	0.005	0.549
Compound_25	CCN(CCCc1ccccc1)CCCc1ccccc1	0.101	0.42	0.017	0.062	0.058	0.699	0.352	0.032	0.58	0.853	0.191
Compound_26	COc1ccc(cc1)OC	0.92	0.107	0.808	0.68	0.244	0.168	0.991	0.032	0.605	0.838	0.262
Compound_27	CCC#CC(C1(CC=C)C(=O)NC(=O)N(C1=O)C)C	0.19	0.374	0.147	0.363	0.176	0.52	0.001	0.74	0.371	0.393	0.335
Compound_28	C=CCN1CCC23C(C1Cc1c3cc(cc1)O)CCCC2	0.379	0.581	0.306	0.369	0.601	0.906	0.013	0.946	0.058	0.591	0.511
Compound_29	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC1CCCC1	0.952	0.993	0.012	0.436	0.96	0.894	0.142	0.601	0.058	0.992	0.895
Compound_30	COc1nccnc1NS(=O)(=O)c1ccc(cc1)N	0.084	0.271	0.096	0.069	0.106	0.277	0.0	0.005	0.059	0.003	0.089
Compound_31	Nc1nc(=S)c2c([nH]1)nc[nH]2	0.13	0.615	0.436	0.386	0.179	0.868	0.001	0.203	0.41	0.439	0.81
Compound_32	ClCCNC(=O)N(CCCl)N=O	0.053	0.07	0.058	0.242	0.184	0.432	0.001	0.973	0.725	0.367	0.423
Compound_33	NC1CC1c1ccccc1	0.053	0.38	0.157	0.36	0.034	0.146	0.003	0.016	0.418	0.419	0.087
Compound_34	CN(C(Cc1ccccc1)C)Cc1ccccc1	0.015	0.451	0.073	0.136	0.055	0.884	0.336	0.503	0.376	0.033	0.076
Compound_35	C#CC1(CCC2C1(C)CCC1C2CCC2=CC(CCC12)OC(=O)C)OC(=O)C	0.99	1.0	0.059	0.692	0.961	0.895	0.169	0.994	0.058	0.999	0.093
Compound_36	NC(=O)N1c2ccccc2C=Cc2c1cccc2	0.566	0.542	0.099	0.289	0.684	0.648	0.992	0.007	0.845	0.593	0.087
Compound_37	c1ccc(cc1)C=CCN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.055	0.535	0.11	0.159	0.235	0.799	0.01	0.873	0.628	0.04	0.078
Compound_38	COc1c2oc(=O)ccc2cc2c1occ2	0.053	0.616	0.905	0.649	0.072	0.479	0.022	0.075	0.62	0.094	0.912
Compound_39	CC(Cc1c[nH]c2c1cccc2)N	0.107	0.459	0.936	0.379	0.213	0.648	0.033	0.232	0.684	0.099	0.177
Compound_40	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_41	CC(Cc1ccccc1)N	0.094	0.116	0.373	0.39	0.006	0.123	0.01	0.01	0.694	0.407	0.022
Compound_42	CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C	0.107	0.656	0.209	0.074	0.858	0.795	0.996	0.743	0.466	0.091	0.896
Compound_43	CN(CCC=C1c2ccccc2C=Cc2c1cccc2)C	0.462	0.517	0.003	0.162	0.131	0.221	0.007	0.02	0.502	0.024	0.087
Compound_44	SC(C(C(=O)O)S)C(=O)O	0.086	0.165	0.022	0.15	0.19	0.109	0.503	0.708	0.627	0.041	0.67
Compound_45	ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl	0.43	0.209	0.503	0.219	0.896	0.098	0.042	0.813	0.886	0.118	0.918
Compound_46	CCN1CC(C(C1=O)(c1ccccc1)c1ccccc1)CCN1CCOCC1	0.109	0.636	0.538	0.288	0.078	0.42	0.368	0.254	0.251	0.067	0.379
Compound_47	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.061	0.598	0.105	0.071	0.599	0.162	0.012	0.139	0.362	0.272	0.175
Compound_48	Nc1c2CCCCc2nc2c1cccc2	0.112	0.564	0.644	0.383	0.863	0.845	0.181	0.068	0.71	0.276	0.258
Compound_49	COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1	0.125	0.468	0.059	0.264	0.086	0.403	0.011	0.311	0.344	0.249	0.262
Compound_50	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_51	CN1C(CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N	0.072	0.388	0.01	0.166	0.093	0.233	0.099	0.857	0.359	0.057	0.208
Compound_52	CC(C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)CN1CCOCC1	0.119	0.664	0.548	0.176	0.079	0.688	0.343	0.154	0.26	0.066	0.313
Compound_53	COc1ccc2c3c1OC1C3(CCN(C2)C)C=CC(C1)O	0.683	0.679	0.79	0.085	0.348	0.459	0.003	0.542	0.058	0.007	0.373
Compound_54	CC(=CCN1CCC2(C(C1Cc1c2cc(cc1)O)C)C)C	0.298	0.758	0.585	0.374	0.396	0.924	0.003	0.891	0.421	0.711	0.68
Compound_55	CCC(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C)CO	0.601	0.607	0.058	0.107	0.093	0.499	0.519	0.026	0.061	0.216	0.32
Compound_56	CCC(=O)c1ccc2c(c1)N(CC(N(C)C)C)c1c(S2)cccc1	0.086	0.596	0.167	0.16	0.844	0.245	0.035	0.139	0.125	0.007	0.21
Compound_57	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC	0.049	0.456	0.177	0.063	0.076	0.455	0.018	0.005	0.368	0.022	0.12
Compound_58	Clc1ccc2c(c1)S(=O)(=O)N=C(N2)C	0.252	0.37	0.772	0.584	0.688	0.642	0.013	0.619	0.316	0.244	0.14
Compound_59	Nc1ccc(cc1)F	0.946	0.249	0.938	0.663	0.108	0.101	0.99	0.883	0.936	0.977	0.171
Compound_60	NC(=O)NCCCC(C(=O)O)N	0.005	0.056	0.002	0.173	0.018	0.004	0.0	0.001	0.195	0.001	0.028
Compound_61	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	0.361	0.642	0.118	0.304	0.33	0.643	0.002	0.078	0.219	0.002	0.211
Compound_62	COc1ccc(c(c1)C(C(N)C)O)OC	0.088	0.163	0.268	0.401	0.03	0.024	0.001	0.074	0.251	0.069	0.483
Compound_63	CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1	0.057	0.313	0.06	0.168	0.247	0.79	0.655	0.012	0.256	0.028	0.094
Compound_64	CN1CCC23C4C1Cc1c3c(OC2CCC4)c(cc1)O	0.552	0.75	0.026	0.263	0.273	0.216	0.011	0.136	0.042	0.054	0.566
Compound_65	CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C	0.953	1.0	0.529	0.933	0.845	0.863	0.812	1.0	0.058	0.929	0.158
Compound_66	O=CC1=C(C)CCCC1(C)C	0.982	0.189	0.495	0.536	0.161	0.445	0.984	0.976	0.809	0.999	0.789
Compound_67	C=CCC1(O)CCC2C1(C)CCC1C2CCC2=CCCCC12	0.982	0.99	0.085	0.528	0.963	0.898	0.079	0.99	0.109	0.992	0.664
Compound_68	OC=C1CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C	0.952	0.997	0.024	0.716	0.96	0.932	0.329	0.975	0.151	0.993	0.732
Compound_69	O=C1CCC2C(=C1)CCC1C2CCC2(C1CCC2O)C	0.983	1.0	0.114	0.814	0.938	0.904	0.01	0.995	0.049	0.99	0.128
Compound_70	CCC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.552	0.524	0.312	0.486	0.786	0.859	0.919	0.462	0.52	0.831	0.546
Compound_71	CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1	0.389	0.574	0.075	0.177	0.127	0.802	0.001	0.042	0.208	0.621	0.131
Compound_72	CNCCCC1c2ccccc2C=Cc2c1cccc2	0.053	0.464	0.177	0.243	0.069	0.168	0.065	0.012	0.63	0.006	0.042
Compound_73	O=C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OS(=O)(=O)O	0.171	0.82	0.055	0.154	0.905	0.9	0.013	0.311	0.054	0.985	0.371
Compound_74	Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1	0.888	0.772	0.769	0.763	0.639	0.898	0.949	0.124	0.95	0.128	0.797
Compound_75	CCN(C(C=C(c1cccs1)c1cccs1)C)C	0.394	0.563	0.348	0.245	0.258	0.835	0.588	0.505	0.775	0.954	0.795
Compound_76	CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N	0.952	0.509	0.97	0.405	0.611	0.712	0.6	0.054	0.498	0.014	0.146
Compound_77	CC1CC(OC(=O)C(c2ccccc2)O)CC(C1)(C)C	0.28	0.717	0.027	0.336	0.302	0.403	0.394	0.334	0.159	0.391	0.194
Compound_78	CCNC(Cc1cccc(c1)C(F)(F)F)C	0.049	0.263	0.105	0.308	0.03	0.098	0.027	0.02	0.058	0.4	0.082
Compound_79	CC(C(C)(C)C)O	0.656	0.051	0.059	0.478	0.039	0.02	0.803	0.129	0.564	0.846	0.785
Compound_80	C=CCN1CCC23C4(C1Cc1c3c(OC2C(=O)CC4)c(cc1)O)O	0.701	0.583	0.266	0.36	0.254	0.28	0.016	0.727	0.048	0.544	0.313
Compound_81	O=C1CCC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O	0.624	0.733	0.242	0.32	0.074	0.307	0.008	0.264	0.043	0.01	0.534
Compound_82	CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N1CCCCC1)C	0.215	0.381	0.179	0.094	0.054	0.317	0.0	0.041	0.107	0.123	0.469
Compound_83	CCOC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCOCC1	0.227	0.625	0.173	0.172	0.152	0.083	0.104	0.058	0.218	0.037	0.281
Compound_84	CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1	0.063	0.42	0.025	0.198	0.03	0.037	0.001	0.038	0.182	0.171	0.208
Compound_85	CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1	0.063	0.42	0.025	0.198	0.03	0.037	0.001	0.038	0.182	0.171	0.208
Compound_86	CCC(=O)OC1(CCN(CC1C)C)c1ccccc1	0.057	0.42	0.023	0.148	0.03	0.037	0.001	0.033	0.181	0.171	0.208
Compound_87	CCN(CCOCCOC(=O)C(c1ccccc1)(CC)CC)CC	0.167	0.45	0.012	0.171	0.068	0.069	0.229	0.087	0.19	0.076	0.079
Compound_88	CN(CCOC(c1ccccn1)(c1ccccc1)C)C	0.047	0.426	0.008	0.114	0.059	0.234	0.001	0.004	0.402	0.001	0.108
Compound_89	CCC(=O)OC(c1ccccc1)(C(CN(C)C)C)Cc1ccccc1	0.04	0.537	0.004	0.136	0.127	0.221	0.008	0.105	0.129	0.183	0.211
Compound_90	CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O	0.312	0.472	0.3	0.229	0.17	0.237	0.001	0.25	0.095	0.009	0.398
Compound_91	OCCOCCN1CCC(CC1)(C(=O)OCC)c1ccccc1	0.126	0.451	0.047	0.215	0.046	0.032	0.004	0.241	0.159	0.039	0.06
Compound_92	CC(C12CCC(O2)(CC1)C)C	0.969	0.416	0.034	0.502	0.153	0.084	0.783	0.411	0.465	0.996	0.707
Compound_93	CC1=CC(O)CC(C1)(C)C	0.862	0.372	0.333	0.659	0.25	0.206	0.113	0.808	0.618	0.823	0.698
Compound_94	OC1CCC2(C(C1)CC(C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O)C	0.672	0.915	0.042	0.113	0.806	0.814	0.021	0.819	0.047	0.992	0.087
Compound_95	Oc1ccc2c(c1)CC=C1C2CCC2(C1CCC2=O)C	0.789	0.99	0.363	0.751	0.974	0.997	0.003	0.972	0.079	0.998	0.639