Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	SC(=S)N1CCCC1	0.152	0.283	0.02	0.334	0.048	0.831	0.232	0.022	0.881	0.985	0.276
Compound_2	c1ccc2c(c1)sc1c2cccc1	0.951	0.745	0.976	0.623	0.509	0.381	0.996	0.33	0.981	0.999	0.087
Compound_3	S=c1ccss1	0.952	0.504	0.83	0.481	0.241	0.255	0.99	0.021	0.954	1.0	0.778
Compound_4	S=C1NCCN1	0.061	0.296	0.22	0.341	0.022	0.074	0.0	0.753	0.89	0.56	0.41
Compound_5	S=c1[nH]cnc2c1nc[nH]2	0.144	0.614	0.169	0.368	0.183	0.879	0.001	0.343	0.442	0.562	0.789
Compound_6	S=C=Nc1cccc2c1cccc2	0.952	0.876	0.985	0.677	0.249	0.664	0.998	0.993	0.844	1.0	0.995
Compound_7	ClP(Cl)(Cl)(Cl)Cl	0.944	0.255	0.343	0.6	0.835	0.173	0.892	0.983	0.978	1.0	0.718
Compound_8	O=N(=O)c1cc(cc(c1S(=O)(=O)O)N(=O)=O)N(=O)=O	0.782	0.276	0.969	0.4	0.523	0.525	0.792	0.974	0.416	0.2	0.31
Compound_9	FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.703	0.114	0.182	0.782	0.225	0.216	0.96	0.839	0.335	0.889	0.205
Compound_10	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.746	0.114	0.182	0.782	0.321	0.251	0.988	0.839	0.336	0.889	0.205
Compound_11	OO	0.887	0.197	0.824	0.508	0.649	0.162	0.456	0.723	0.901	0.892	0.581
Compound_12	ONC(=O)CCCCCCC(=O)Nc1ccccc1	0.691	0.748	0.973	0.586	0.22	0.797	0.537	0.921	0.95	0.326	0.918
Compound_13	OCl	0.893	0.189	0.752	0.562	0.677	0.057	0.734	0.912	0.913	0.994	0.785
Compound_14	OCCO	0.616	0.077	0.115	0.458	0.061	0.096	0.565	0.68	0.258	0.124	0.646
Compound_15	OCC1CO1	0.569	0.192	0.081	0.464	0.267	0.172	0.186	0.228	0.68	0.524	0.5
Compound_16	OCc1c[nH]c2c1cccc2	0.205	0.429	0.94	0.513	0.252	0.647	0.004	0.607	0.589	0.056	0.786
Compound_17	OCc1ccc(o1)C=O	0.356	0.055	0.147	0.444	0.005	0.065	0.845	0.707	0.621	0.015	0.725
Compound_18	OCc1occ(c(=O)c1)O	0.429	0.236	0.045	0.39	0.226	0.827	0.67	0.044	0.642	0.045	0.659
Compound_19	OCC(CO)O	0.569	0.113	0.051	0.388	0.09	0.098	0.212	0.035	0.092	0.118	0.114
Compound_20	OCC(CCl)O	0.757	0.119	0.075	0.5	0.097	0.076	0.962	0.285	0.357	0.204	0.635
Compound_21	OCC(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.976	0.071	0.346	0.606	0.473	0.147	0.988	0.794	0.214	0.303	0.966
Compound_22	OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2	0.546	0.683	0.869	0.499	0.987	0.892	0.651	0.338	0.511	0.844	0.813
Compound_23	Clc1cc(Cl)c(nc1O)Cl	0.713	0.156	0.914	0.578	0.5	0.098	0.99	0.97	0.929	0.943	0.637
Compound_24	Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O	0.464	0.525	0.979	0.661	0.785	0.777	0.977	0.958	0.95	0.913	0.671
Compound_25	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O	0.803	0.854	0.984	0.868	0.91	0.684	0.882	0.988	0.226	0.014	0.825
Compound_26	Oc1ccccc1	0.919	0.132	0.863	0.611	0.18	0.041	0.963	0.173	0.915	0.632	0.276
Compound_27	Oc1cccc(c1)CC1C(=O)OCC1Cc1cccc(c1)O	0.874	0.6	0.378	0.722	0.942	0.62	0.996	0.391	0.5	0.912	0.567
Compound_28	Oc1ccc(cc1)O	0.926	0.165	0.846	0.588	0.393	0.113	0.958	0.283	0.91	0.142	0.466
Compound_29	Oc1ccc(c(c1)O)O	0.959	0.192	0.86	0.588	0.646	0.047	0.94	0.484	0.346	0.827	0.313
Compound_30	Oc1ccc(cc1)Cc1ccc(cc1)O	0.899	0.784	0.69	0.635	0.889	0.972	0.99	0.918	0.791	0.598	0.842
Compound_31	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.735	0.516	0.452	0.686	0.468	0.661	0.576	0.434	0.582	0.756	0.348
Compound_32	Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O	0.952	0.954	0.988	0.917	0.916	0.984	0.997	0.969	0.907	0.057	0.943
Compound_33	Oc1ccc(cc1)C1(c2ccc(cc2)O)c2ccccc2c2c1cccc2	0.957	0.82	0.921	0.805	1.003	0.997	0.763	0.987	0.685	0.936	0.987
Compound_34	Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O	0.916	0.856	0.854	0.721	0.905	0.898	0.991	0.987	0.95	0.215	0.794
Compound_35	Oc1cccc(c1)O	0.948	0.214	0.863	0.611	0.373	0.059	0.938	0.184	0.558	0.123	0.236
Compound_36	OC1=CC(=O)C1=O	0.855	0.305	0.477	0.547	0.158	0.099	0.93	0.157	0.198	0.577	0.738
Compound_37	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_38	N#Cc1cc(I)c(c(c1)I)O	0.929	0.167	0.585	0.685	0.832	0.261	0.899	0.952	0.429	0.911	0.918
Compound_39	Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.908	0.149	0.843	0.688	0.905	0.902	0.987	0.969	0.796	0.994	0.918
Compound_40	Brc1cc(Br)c(c(c1)Br)O	0.948	0.134	0.452	0.507	0.668	0.72	0.994	0.969	0.389	0.996	0.929
Compound_41	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.678	0.503	0.36	0.697	0.936	0.886	0.905	0.634	0.65	0.064	0.903
Compound_42	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.714	0.563	0.518	0.724	0.898	0.863	0.858	0.49	0.576	0.064	0.624
Compound_43	OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.421	0.366	0.083	0.464	0.651	0.561	0.107	0.032	0.702	0.278	0.127
Compound_44	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.246	0.076	0.046	0.358	0.066	0.44	0.009	0.012	0.076	0.065	0.103
Compound_45	ClCC(CCl)O	0.833	0.108	0.06	0.554	0.079	0.077	0.972	0.707	0.712	0.68	0.939
Compound_46	OC(=O)CCC(=O)O	0.35	0.024	0.047	0.193	0.067	0.02	0.302	0.199	0.557	0.002	0.105
Compound_47	O=C1OC(=O)c2c1cc(cc2)C(=O)O	0.602	0.105	0.668	0.37	0.148	0.167	0.952	0.326	0.592	0.025	0.413
Compound_48	Cl[Hg]c1ccc(cc1)C(=O)O	0.952	0.328	0.206	0.355	0.644	0.814	0.993	0.995	0.277	0.876	0.907
Compound_49	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.877	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_50	OC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.887	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_51	ClC(C(=O)O)Cl	0.724	0.033	0.047	0.438	0.093	0.098	0.846	0.998	0.648	0.481	0.928
Compound_52	S[C@H]([C@@H](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_53	c1ccco1	0.735	0.231	0.596	0.492	0.048	0.19	0.993	0.046	0.922	0.997	0.805
Compound_54	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	0.952	0.658	0.923	0.652	0.887	0.089	0.999	0.684	0.845	0.955	0.75
Compound_55	ClP(=O)(Cl)Cl	0.919	0.24	0.407	0.636	0.672	0.067	0.892	0.999	0.956	1.0	0.741
Compound_56	O=O	0.915	0.188	0.734	0.483	0.627	0.156	0.74	0.825	0.948	1.0	0.901
Compound_57	O=NN1CCOCC1	0.061	0.29	0.175	0.443	0.025	0.053	0.009	0.885	0.493	0.156	0.297
Compound_58	O=NN1CCCC1	0.092	0.303	0.167	0.455	0.024	0.219	0.016	0.921	0.645	0.454	0.441
Compound_59	O=c1ccc2c(o1)cccc2	0.83	0.542	0.975	0.586	0.179	0.53	0.612	0.202	0.957	0.982	0.806
Compound_60	O=C1O[Pt]2(OC1=O)N[C@H]1[C@H](N2)CCCC1	0.285	0.376	0.252	0.391	0.057	0.093	0.006	0.549	0.246	0.044	0.918
Compound_61	O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O	0.347	0.582	0.189	0.364	0.16	0.059	0.001	0.038	0.415	0.016	0.696
Compound_62	O=C1NC(=O)NC1(c1ccccc1)c1ccccc1	0.257	0.566	0.348	0.317	0.093	0.456	0.855	0.01	0.382	0.018	0.78
Compound_63	O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2	0.529	0.721	0.974	0.48	0.553	0.702	0.706	0.497	0.462	0.011	0.081
Compound_64	O=c1nc[nH]c2c1cn[nH]2	0.248	0.391	0.129	0.449	0.351	0.625	0.001	0.563	0.647	0.006	0.171
Compound_65	O=c1c2ccccc2c2c3c1cccc3[nH]n2	0.71	0.78	0.998	0.735	0.852	0.73	0.989	0.928	0.721	0.503	0.946
Compound_66	O=C=S	0.855	0.217	0.428	0.503	0.539	0.128	0.751	0.98	0.89	0.999	0.94
Compound_67	O=[Si]=O	0.914	0.183	0.428	0.503	0.648	0.184	0.74	0.98	0.948	0.999	0.904
Compound_68	O[Si](=O)O	0.889	0.109	0.047	0.244	0.673	0.191	0.456	0.029	0.901	0.837	0.533
Compound_69	O[As]=O	0.82	0.284	0.047	0.262	0.708	0.402	0.456	0.025	0.901	0.969	0.687
Compound_70	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N)O	0.315	0.428	0.005	0.125	0.093	0.285	0.001	0.066	0.072	0.06	0.21
Compound_71	C=CC[C@@H]1/C=C(/C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2	0.952	0.857	0.005	0.436	0.411	0.856	0.018	0.958	0.698	0.389	0.437
Compound_72	FC(C(C(C(C(S(=O)(=O)N)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.738	0.168	0.158	0.523	0.295	0.098	0.967	0.129	0.227	0.324	0.918
Compound_73	NNc1nncc2c1cccc2	0.053	0.904	0.984	0.563	0.128	0.898	0.004	0.658	0.908	0.354	0.245
Compound_74	NNC(=O)c1ccncc1	0.053	0.188	0.944	0.316	0.027	0.344	0.004	0.018	0.433	0.014	0.108
Compound_75	OS(=O)(=O)O	0.844	0.105	0.254	0.27	0.646	0.252	0.196	0.684	0.564	0.674	0.2
Compound_76	NCCS(=O)(=O)O	0.053	0.047	0.005	0.161	0.054	0.098	0.001	0.003	0.319	0.002	0.34
Compound_77	Nc1n[nH]cn1	0.253	0.224	0.883	0.373	0.256	0.204	0.001	0.314	0.949	0.191	0.656
Compound_78	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc(nc1=O)N	0.392	0.205	0.02	0.362	0.033	0.189	0.003	0.114	0.024	0.004	0.918
Compound_79	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N	0.397	0.44	0.132	0.175	0.163	0.377	0.003	0.019	0.374	0.113	0.482
Compound_80	Nc1ccc(cc1)Cc1ccc(cc1)N	0.772	0.728	0.927	0.517	0.468	0.949	0.999	0.849	0.862	0.988	0.966
Compound_81	Nc1ccc(c(c1)Cl)Cl	0.924	0.218	0.988	0.625	0.201	0.356	0.997	0.995	0.675	0.992	0.399
Compound_82	O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccccc1N	0.271	0.669	0.814	0.573	0.138	0.812	0.699	0.186	0.609	0.027	0.807
Compound_83	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.31	0.358	0.498	0.573	0.728	0.645	0.593	0.964	0.748	0.215	0.727
Compound_84	NC(=S)N	0.476	0.099	0.4	0.46	0.463	0.039	0.123	0.727	0.979	0.968	0.519
Compound_85	NC(=O)OC=C	0.443	0.064	0.074	0.341	0.119	0.082	0.547	0.024	0.363	0.743	0.565
Compound_86	N=C1N[C@@H]2[C@]3(N1)N(CCC3(O)O)C(=N)N[C@H]2COC(=O)N	0.231	0.499	0.002	0.352	0.122	0.492	0.001	0.006	0.036	0.011	0.561
Compound_87	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_88	NC(=O)c1cnccn1	0.053	0.173	0.11	0.237	0.11	0.035	0.001	0.074	0.755	0.274	0.166
Compound_89	NC(=O)c1cccnc1	0.093	0.112	0.058	0.228	0.004	0.017	0.0	-0.0	0.08	0.054	0.065
Compound_90	NC(=O)C=C	0.436	0.082	0.066	0.395	0.125	0.032	0.917	0.897	0.754	0.952	0.688
Compound_91	OC(=O)C(=O)N	0.109	0.076	0.006	0.119	0.06	0.007	0.028	0.042	0.042	0.006	0.151
Compound_92	c1ccc2c(c1)[nH]nn2	0.475	0.552	0.966	0.528	0.439	0.435	0.957	0.146	0.971	0.498	0.681
Compound_93	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_94	N[Pt](Cl)(Cl)N	0.754	0.196	0.135	0.573	0.688	0.036	0.655	0.872	0.957	0.42	0.592
Compound_95	N[C@H](C(=O)O)CSC(=CCl)Cl	0.06	0.197	0.016	0.386	0.5	0.018	0.006	0.57	0.06	0.015	0.476
Compound_96	N	0.856	0.131	0.752	0.508	0.606	0.04	0.28	0.723	0.966	0.997	0.779
Compound_97	II	0.913	0.304	0.752	0.566	0.757	0.156	0.686	0.866	0.826	1.0	0.645
Compound_98	I[Hg]I	0.92	0.349	0.518	0.607	0.938	0.463	0.686	0.983	0.826	1.0	0.781
Compound_99	Fc1c[nH]c(=O)[nH]c1=O	0.08	0.382	0.123	0.459	0.092	0.031	0.15	0.037	0.702	0.104	0.918
Compound_100	Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl	0.599	0.852	0.836	0.888	0.5	0.794	0.305	0.234	0.439	0.081	0.856