Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CN(CCC=C1c2ccccc2CCc2c1cccc2)C	0.053	0.517	0.002	0.243	0.178	0.221	0.007	0.044	0.224	0.024	0.087
Compound_2	Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N	0.952	0.819	0.883	0.878	0.905	0.894	0.926	0.969	0.966	0.872	0.918
Compound_3	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_4	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_5	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.618	0.647	0.109	0.147	0.171	0.178	0.003	0.389	0.043	0.014	0.282
Compound_6	CN[C@H]1CC[C@H](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_7	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_8	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.397	0.444	0.006	0.069	0.602	0.447	0.012	0.016	0.376	0.002	0.113
Compound_9	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C	0.021	0.764	0.035	0.398	0.462	0.785	0.974	0.165	0.502	0.256	0.67
Compound_10	Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.04	0.191	0.009	0.066	0.146	0.579	0.012	0.001	0.091	0.002	0.068
Compound_11	N[C@H](Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.315	0.659	0.207	0.614	0.151	0.696	0.205	0.941	0.44	0.057	0.106
Compound_12	CN1CCC[C@H]1c1cccnc1	0.058	0.488	0.017	0.134	0.014	0.287	0.001	0.01	0.346	0.002	0.062
Compound_13	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1	0.45	0.583	0.013	0.074	0.745	0.597	0.017	0.049	0.394	0.0	0.146
Compound_14	OC(COc1cccc2c1cccc2)CNC(C)C	0.005	0.548	0.156	0.114	0.138	0.03	0.484	0.0	0.232	0.064	0.058
Compound_15	CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O	0.467	0.563	0.015	0.154	0.777	0.601	0.044	0.058	0.47	0.002	0.137
Compound_16	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_17	O=C1CC[C@H](N1C)c1cccnc1	0.065	0.192	0.049	0.423	0.003	0.143	0.003	0.001	0.369	0.001	0.137
Compound_18	OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C	0.053	0.58	0.033	0.2	0.247	0.555	0.278	0.062	0.172	0.17	0.475
Compound_19	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.088	0.655	0.698	0.206	0.866	0.914	0.997	0.007	0.343	0.096	0.644
Compound_20	COc1ccc(cc1)[C@@H]1Sc2ccccc2N(C(=O)[C@@H]1OC(=O)C)CCN(C)C	0.662	0.713	0.001	0.079	0.779	0.548	0.03	0.06	0.313	0.14	0.34
Compound_21	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_22	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_23	CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C	0.053	0.372	0.02	0.177	0.203	0.551	0.023	0.041	0.289	0.003	0.087
Compound_24	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.046	0.217	0.069	0.223	0.14	0.15	0.001	0.038	0.649	0.024	0.087
Compound_25	Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	0.031	0.147	0.011	0.083	0.137	0.269	0.001	0.001	0.103	0.004	0.25
Compound_26	CN(CCOC(c1ccccc1)c1ccccc1)C	0.053	0.21	0.014	0.065	0.108	0.29	0.003	0.003	0.111	0.003	0.019
Compound_27	CC(Cc1ccc(cc1)C(C(=O)O)C)C	0.023	0.075	0.005	0.181	0.065	0.027	0.064	0.023	0.058	0.061	0.045
Compound_28	O=C1Nc2ccc(cc2C(=NC1O)c1ccccc1)Cl	0.77	0.796	0.926	0.682	0.563	0.798	0.477	0.691	0.763	0.773	0.902
Compound_29	N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F	0.406	0.551	0.051	0.199	0.543	0.22	0.026	0.083	0.73	0.026	0.839
Compound_30	Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C	0.053	0.167	0.012	0.108	0.133	0.283	0.0	0.004	0.274	0.004	0.254
Compound_31	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_32	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_33	CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C	0.1	0.402	0.007	0.346	0.553	0.865	0.035	0.057	0.124	0.003	0.063
Compound_34	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C	0.07	0.384	0.002	0.232	0.249	0.87	0.039	0.06	0.233	0.004	0.06
Compound_35	NCC1(CCCCC1)CC(=O)O	0.053	0.141	0.015	0.09	0.096	0.039	0.001	0.001	0.058	0.0	0.024
Compound_36	NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.111	0.466	0.072	0.509	0.694	0.923	0.749	0.023	0.053	0.002	0.364
Compound_37	CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.053	0.439	0.052	0.358	0.561	0.774	0.538	0.028	0.058	0.001	0.174
Compound_38	N#CNC(=NC)NCCSCc1nc[nH]c1C	0.155	0.414	0.592	0.251	0.344	0.782	0.0	0.047	0.246	0.005	0.087
Compound_39	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.068	0.187	0.021	0.135	0.241	0.435	0.001	0.019	0.166	0.003	0.273
Compound_40	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_41	Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C(=O)O)(C)C	0.021	0.554	0.102	0.108	0.189	0.876	0.305	0.01	0.108	0.02	0.067
Compound_42	COc1ncnc(c1)NS(=O)(=O)c1ccc(cc1)N	0.053	0.171	0.064	0.085	0.093	0.35	0.002	0.018	0.067	0.001	0.084
Compound_43	CN/C(=C\N(=O)=O)/NCCSCc1ccc(o1)CN(C)C	0.053	0.436	0.0	0.154	0.177	0.357	0.002	0.008	0.345	0.03	0.599
Compound_44	O=CC[C@H]1C[C@@H](C)C(=O)/C=C/C(=C/[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)O)C)O)CC)CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)/C	0.093	0.86	0.017	0.151	0.862	0.886	0.006	0.158	0.317	0.476	0.837
Compound_45	OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	0.091	0.31	0.155	0.272	0.774	0.689	0.999	0.012	0.219	0.014	0.527
Compound_46	CCN(CC(=O)Nc1c(C)cccc1C)CC	0.046	0.468	0.083	0.085	0.017	0.009	0.001	0.003	0.355	0.023	0.087
Compound_47	OCCn1c(C)ncc1N(=O)=O	0.053	0.225	0.049	0.351	0.104	0.061	0.001	0.094	0.252	0.001	0.565
Compound_48	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=C1C2=O)O)O)O)O)C(=O)N)C	0.499	0.666	0.004	0.052	0.169	0.528	0.001	0.065	0.261	0.186	0.087
Compound_49	COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC	0.053	0.385	0.254	0.415	0.178	0.155	0.01	0.021	0.948	0.007	0.699
Compound_50	Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C	0.053	0.281	0.32	0.239	0.5	0.183	0.011	0.48	0.355	0.049	0.066
Compound_51	COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N	0.081	0.333	0.073	0.129	0.096	0.43	0.018	0.049	0.111	0.002	0.087
Compound_52	Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.047	0.166	0.016	0.068	0.236	0.37	0.011	0.004	0.058	0.001	0.087
Compound_53	CC(=O)Nc1ccc(cc1)O	0.445	0.337	0.705	0.431	0.512	0.124	0.084	0.128	0.956	0.044	0.177
Compound_54	CN(C(=N)N=C(N)N)C	0.239	0.181	0.281	0.544	0.071	0.124	0.002	0.551	0.505	0.323	0.087
Compound_55	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C(=O)N)C	0.484	0.709	0.004	0.04	0.177	0.512	0.002	0.079	0.263	0.027	0.124
Compound_56	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl	0.943	0.658	0.994	0.784	0.597	0.898	0.981	0.963	0.533	0.96	0.918
Compound_57	ClC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CCl)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)Cl	0.552	0.354	0.033	0.529	0.093	0.387	0.283	0.44	0.532	0.813	0.253
Compound_58	OC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.076	0.163	0.281	0.313	0.093	0.043	0.064	0.005	0.058	0.077	0.087
Compound_59	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(O[C@]3(O[C@@]1(C)[C@H](O)[C@H]3C)[C@H](C)C2)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C	0.112	0.729	0.0	0.146	0.438	0.523	0.007	0.079	0.138	0.106	0.434
Compound_60	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC	0.059	0.686	0.0	0.129	0.375	0.614	0.003	0.106	0.245	0.121	0.096
Compound_61	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1[C@@H](O)[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C(=O)N)C	0.505	0.666	0.002	0.05	0.164	0.513	0.001	0.059	0.264	0.186	0.087
Compound_62	Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl	0.973	0.582	0.688	0.721	0.093	0.465	0.837	0.759	0.724	0.991	0.995
Compound_63	COCCOCO/N=C/1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C	0.053	0.634	0.0	0.096	0.424	0.494	0.004	0.12	0.31	0.579	0.376