Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCC(=O)N1CC[C@@H](C1)N(c1ccc(c(c1)Cl)C#N)Cc1cc(F)ccc1C	0.475	0.614	0.743	0.559	0.89	0.64	0.857	0.905	0.449	0.89	0.532
Compound_2	Clc1ccc2c(c1)N1CCC[C@@H]([C@H]1c1c(S2)cccc1)NC(=O)C(F)(F)F	0.398	0.567	0.196	0.39	0.784	0.604	0.284	0.593	0.421	0.431	0.549
Compound_3	Cc1cccc(c1)C(=O)CC(c1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)N(=O)=O	0.832	0.661	0.896	0.58	0.678	0.947	0.968	0.984	0.372	0.25	0.76
Compound_4	O=C1CCC2=C(C1)CCC1C2=C(OC[C@]2([C@H]1CC[C@@]2(O)C#Cc1ccccc1)C)c1ccc(cc1)N(C)C	0.787	0.945	0.311	0.601	0.899	0.946	0.936	0.898	0.578	0.203	0.793
Compound_5	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2C1CCC(=O)C2	0.968	1.0	0.054	0.484	0.921	0.87	0.014	0.961	0.429	0.99	0.087
Compound_6	N#Cc1ccc(cc1Cl)N(C(C(=O)N(C)C)C)Cc1ccccc1Cl	0.309	0.61	0.841	0.59	0.912	0.499	0.589	0.902	0.501	0.725	0.572
Compound_7	N#Cc1cc(ccc1F)c1ccc2c(c1)n(C(C)C)c(=O)[nH]2	0.846	0.616	0.936	0.646	0.378	0.38	0.172	0.212	0.691	0.408	0.589
Compound_8	N#Cc1scc(c1)c1ccc2c(c1)C(C)(C)OC(N2)(C)C	0.453	0.722	0.971	0.738	0.655	0.716	0.774	0.864	0.535	0.974	0.822
Compound_9	CCC(n1c(=S)[nH]c2c1cc(cc2)c1ccc(c(c1)Cl)F)CC	0.797	0.681	0.959	0.606	0.244	0.803	0.78	0.625	0.766	0.944	0.592
Compound_10	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(CCOCCO[C@H]1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3C[C@H](O)[C@]3([C@H]1CC[C@@H]3[C@@H](CCC(=O)O)C)C)O)C)C)C1=C2CCC2=C1CCC(=O)C2	0.85	0.93	0.107	0.364	0.96	0.693	0.678	0.511	0.424	0.062	0.557
Compound_11	Fc1ccc2c(c1)c1ccc3c(c1/C(=C/c1ccncc1)/O2)C(=CC(N3)(C)C)C	0.445	0.716	0.995	0.572	0.571	0.714	0.88	0.839	0.594	0.996	0.938
Compound_12	N#Cc1ccc(cc1)c1cn(c2c1ccc(c2)NS(=O)(=O)C)C(C)C	0.536	0.56	0.936	0.809	0.735	0.642	0.995	0.839	0.46	0.97	0.837
Compound_13	CC1=CC(C)(C)Nc2c1cc1c(c2)Cc2c1ccc(c2)N(=O)=O	0.579	0.68	0.972	0.518	0.717	0.909	0.887	0.99	0.577	0.909	0.946
Compound_14	CCC1(CC)OC(=O)N(c2c1cc(cc2)Nc1ccc(c(c1)C#N)F)C	0.741	0.687	0.261	0.514	0.699	0.512	0.698	0.975	0.483	0.823	0.763
Compound_15	N#Cc1ccc(n1C)c1ccc2c(c1)C(C)(C)CC2(C)O	0.617	0.625	0.563	0.714	0.826	0.694	0.77	0.839	0.627	0.259	0.831
Compound_16	Fc1ccc2c(c1)c1ccc3c(c1C(O2)C)C(=CC(N3)(C)C)C	0.322	0.693	0.984	0.518	0.707	0.829	0.877	0.816	0.578	0.997	0.947
Compound_17	Fc1ccc(cc1F)c1ccc2c(c1)n(C1CCCC1)c(=O)[nH]2	0.786	0.503	0.96	0.622	0.269	0.629	0.686	0.512	0.664	0.323	0.272
Compound_18	OCC(=O)[C@@]12O[C@](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(=C1[C@]2(C)C=CC(=O)C1)F)F)(C)c1ccc(cc1)Sc1ccc(cc1)N	0.525	0.91	0.09	0.809	0.914	0.74	0.929	0.088	0.262	0.178	0.691
Compound_19	N#Cc1ccc(cc1F)c1ccc2c(c1)C1(CCCCC1)C(=S)N2	0.545	0.599	0.614	0.657	0.84	0.828	0.988	0.788	0.549	0.926	0.853
Compound_20	S=C1Nc2ccc(cc2C(O1)(C)c1ccccc1)c1cccc(c1)Cl	0.735	0.701	0.325	0.55	0.661	0.958	0.761	0.327	0.599	0.975	0.886
Compound_21	O=C1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C	0.477	0.875	0.804	0.494	0.663	0.657	0.716	0.725	0.153	0.609	0.824
Compound_22	COc1ccc2c(c1)c1ccc3c(c1C(O2)c1ccc(cc1)Cl)C(=CC(N3)(C)C)C	0.387	0.714	0.986	0.573	0.963	0.867	0.83	0.499	0.359	0.993	0.985
Compound_23	N#Cc1cc(F)cc(c1)c1ccc2c(c1)C(C)(C)OC(N2)(C)C	0.408	0.709	0.977	0.675	0.851	0.709	0.633	0.802	0.499	0.972	0.857
Compound_24	CCC1(CC)OC(=O)N(c2c1cc(cc2)Nc1cccc(c1Cl)Cl)C	0.7	0.683	0.68	0.502	0.461	0.725	0.953	0.969	0.461	0.921	0.717
Compound_25	Brc1ccc(cc1)/C=C/1\Oc2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C	0.473	0.701	0.993	0.567	0.414	0.679	0.796	0.586	0.436	0.998	0.951
Compound_26	Fc1cccc(c1)C(CC(=O)c1cccc(c1)C)Nc1ccc(cc1)N(=O)=O	0.841	0.613	0.964	0.601	0.56	0.911	0.709	0.983	0.378	0.899	0.692
Compound_27	Clc1ccc2c(c1)Cc1c2cc2c(c1)NC(C=C2C)(C)C	0.46	0.663	0.98	0.5	0.825	0.913	0.951	0.632	0.605	0.944	0.778
Compound_28	C#CCC1(O)CC(c2c1ccc(c2)c1ccc(n1C)C#N)(C)C	0.681	0.638	0.464	0.642	0.798	0.714	0.77	0.809	0.602	0.119	0.824
Compound_29	N#Cc1cc(F)cc(c1)c1ccc2c(c1)C(C)(C)OC(=S)N2CC	0.564	0.653	0.346	0.695	0.542	0.737	0.654	0.945	0.69	0.996	0.81
Compound_30	N#Cc1ccc(n1C)c1ccc2c(c1)CCC2O	0.568	0.543	0.751	0.6	0.666	0.527	0.353	0.836	0.461	0.123	0.67
Compound_31	N#CC12C[C@@](C)(C(=O)N=c3scc[nH]3)C(c3c1cccc3)c1c2cccc1	0.343	0.71	0.324	0.523	0.774	0.636	0.918	0.27	0.456	0.499	0.773
Compound_32	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(C(=O)NCCCCCC(=O)NC(C(=O)O)CC(C)C)C)C1=C2CCC2=C1CCC(=O)C2	0.791	0.85	0.124	0.277	0.889	0.742	0.166	0.181	0.412	0.132	0.471
Compound_33	CCCCn1c2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C	0.573	0.653	0.559	0.467	0.917	0.894	0.979	0.95	0.389	0.55	0.377
Compound_34	O=C(c1ccc(c(c1)Cl)Cl)CC(C1CCCCC1)Nc1ccc(cc1)N(=O)=O	0.708	0.465	0.945	0.53	0.561	0.737	0.539	0.985	0.395	0.964	0.678
Compound_35	N#Cc1sc(c(c1C)c1ccc2c(c1)C(=CC(N2)(C)C)C)C	0.322	0.796	0.936	0.495	0.724	0.659	0.974	0.89	0.594	0.913	0.898
Compound_36	Brc1cc(ccc1O)[C@@H](C(C(=O)N=c1scc[nH]1)(C)C)c1ccccc1	0.455	0.665	0.565	0.648	0.686	0.69	0.586	0.567	0.433	0.621	0.518
Compound_37	O=C1CCC2C(=CC[C@@H]3[C@@H]2[C@H](C[C@]2([C@H]3CC[C@@]2(O)C#CC(C)(C)C)C)c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C)C1	0.604	0.839	0.172	0.544	0.808	0.954	0.431	0.966	0.406	0.954	0.477
Compound_38	N#Cc1ccc(cc1)C(=O)CC(c1ccsc1)Nc1ccc(cc1)N(=O)=O	0.618	0.529	0.673	0.549	0.692	0.658	0.908	0.668	0.376	0.687	0.772
Compound_39	CC1=CC(C)(C)Nc2c1c1Cc3c(c1cc2)cccc3	0.332	0.641	0.985	0.554	0.655	0.936	0.937	0.979	0.511	0.797	0.836
Compound_40	S=C1Nc2ccc(cc2C(O1)(C)C)c1cc(Br)cc(c1)OC(F)(F)F	0.699	0.6	0.932	0.615	0.69	0.565	0.928	0.813	0.662	0.906	0.779
Compound_41	N#Cc1ccc(cc1Cl)N(C(c1nnnn1C)CC(C)C)CC(C)C	0.597	0.644	0.698	0.572	0.614	0.624	0.732	0.813	0.801	0.126	0.47
Compound_42	COc1ccccc1c1c[nH]c2c1cccc2NS(=O)(=O)C	0.512	0.681	0.95	0.585	0.303	0.694	0.692	0.805	0.449	0.213	0.844
Compound_43	S=C1Nc2ccc(cc2C(O1)(C)C)c1ccccc1Cl	0.726	0.672	0.625	0.575	0.537	0.941	0.902	0.536	0.885	0.932	0.814
Compound_44	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(=C1[C@]2(C)C=CC(=O)C1)F)F)c1ccc(cc1)Cc1ccc(c(c1)OC)N	0.677	0.94	0.305	0.788	0.936	0.817	0.974	0.346	0.279	0.375	0.725
Compound_45	CC1Nc2ccc(cc2C(O1)(C)C)c1cccc(c1)F	0.301	0.661	0.986	0.703	0.546	0.908	0.327	0.468	0.48	0.972	0.733
Compound_46	Fc1ccc(cc1)/C=C/1\Oc2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C	0.464	0.693	0.993	0.567	0.908	0.921	0.797	0.586	0.578	0.997	0.947
Compound_47	Fc1ccc(cc1F)c1ccc2c(c1)n(C1CCCC1)c(=S)[nH]2	0.743	0.515	0.96	0.622	0.199	0.769	0.948	0.512	0.759	0.981	0.448
Compound_48	N#Cc1cccc(c1)c1ccc2c(c1)C1(CCCCC1)OC(=S)N2	0.748	0.604	0.394	0.58	0.684	0.838	0.889	0.705	0.536	0.891	0.896
Compound_49	Clc1ccc2c(c1)N1CCCC(C1c1c(O2)cccc1)NC(=O)C(F)(F)F	0.514	0.581	0.196	0.39	0.697	0.582	0.361	0.593	0.422	0.512	0.584
Compound_50	O=C(C(CC(c1ccccc1)(C)C)(Cc1ccccc1)O)Nc1ccc2c(c1)coc2O	0.381	0.635	0.67	0.565	0.545	0.819	0.994	0.829	0.4	0.042	0.131
Compound_51	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(C(=O)C)C)C1=C2CCC2=C1CCC(=O)C2	0.866	0.94	0.562	0.48	0.791	0.75	0.796	0.425	0.586	0.302	0.638
Compound_52	N#Cc1cc(cc(c1)c1ccc2c(c1)C(C)(C)OC(=S)N2)OC(F)(F)F	0.546	0.6	0.908	0.637	0.788	0.814	0.923	0.765	0.625	0.749	0.86
Compound_53	N#Cc1ccc(o1)c1ccc2c(c1)C1(CCCCC1)C(=S)N2	0.309	0.581	0.777	0.617	0.427	0.811	0.985	0.947	0.709	0.791	0.937
Compound_54	O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@@H]2C(=O)CN12=[Gd]34567=N(CC2)(CCN=7(CCN=6(CC1)CC(=O)O3)CC(=O)O5)CC(=O)O4)C)C	0.657	0.769	0.777	0.617	0.737	0.693	0.072	0.947	0.161	0.307	0.328
Compound_55	O=C1Nc2ccc(cc2C(O1)(C)C)c1cccc(c1)F	0.77	0.616	0.971	0.716	0.639	0.94	0.884	0.328	0.444	0.037	0.305
Compound_56	N#Cc1ccc(n1C)c1ccc(cc1F)NS(=O)(=O)CC	0.882	0.524	0.916	0.874	0.609	0.699	0.646	0.892	0.382	0.707	0.794
Compound_57	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]12OCC=C1)CCC1=C3CCC(=O)C1	0.988	0.93	0.096	0.551	0.967	0.927	0.023	0.913	0.479	0.999	0.88
Compound_58	Clc1ccc2c(c1)c1ccc3c(c1C(O2)c1ccccc1)C(=CC(N3)(C)C)C	0.39	0.722	0.992	0.564	0.775	0.893	0.806	0.492	0.425	0.996	0.975
Compound_59	CCC1(OCC(=O)Nc2c1cc(cc2)c1ccc(c(c1)Cl)F)c1ccco1	0.441	0.711	0.64	0.55	0.663	0.749	0.99	0.951	0.455	0.268	0.735
Compound_60	O=C1CCC2=C(C1)CCC1C2CC[C@]2(C1C1CC1[C@]12CCC(=O)O1)C	0.935	0.987	0.194	0.584	0.925	0.712	0.157	0.639	0.306	0.996	0.372
Compound_61	N#Cc1cc(F)cc(c1)c1cc(F)c2c(c1)C(C)(C)OC(=O)N2	0.671	0.639	0.938	0.62	0.859	0.637	0.933	0.754	0.511	0.037	0.553
Compound_62	N#Cc1occ(c1)c1ccc2c(c1)C(C)(C)OC(=O)N2	0.429	0.581	0.953	0.668	0.395	0.71	0.678	0.911	0.461	0.004	0.508
Compound_63	O=C1CCC2=C(C1)COC1C2=C(C[C@]2([C@H]1CC[C@@]2(O)C#Cc1ccccc1F)C)c1ccc(cc1)N(C)C	0.81	0.89	0.657	0.598	0.98	0.955	0.95	0.893	0.564	0.35	0.691
Compound_64	BrCCCCCCCCCOc1ccc(cc1)C1C[C@@]2(C)[C@H](C3=C1C1=C(CC3)CC(=O)CC1)CC[C@@]2(O)C#CC	0.915	0.95	0.66	0.602	0.883	0.744	0.091	0.463	0.408	0.971	0.433
Compound_65	CCN(c1ccc(cc1)[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1C1CCC(=O)CC1=CC3)CC[C@@]2(O)C#CC(C)(C)C)CC	0.792	0.91	0.497	0.544	0.932	0.985	0.479	0.969	0.426	0.493	0.873
Compound_66	O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2C(=O)C)C)C1)C	0.988	1.0	0.113	0.655	0.856	0.819	0.007	0.521	0.18	0.999	0.401
Compound_67	N#Cc1ccc(cc1)C1=NN(CCCC1)S(=O)(=O)c1ccc(s1)Br	0.494	0.388	0.377	0.575	0.669	0.667	0.986	0.94	0.453	0.539	0.544
Compound_68	N#Cc1ccc(cc1Cl)N([C@H]1CCN(C1)C(C(=O)C)O)Cc1ccccc1C	0.387	0.573	0.415	0.296	0.889	0.515	0.047	0.448	0.427	0.25	0.293
Compound_69	N#Cc1ccc(n1C)c1ccc(cc1)NS(=O)(=O)C	0.829	0.437	0.9	0.791	0.538	0.716	0.821	0.916	0.49	0.356	0.792
Compound_70	Fc1ccc(c(c1)C(CC(C(F)(F)F)(C(=O)Nc1ccc2c(c1)c(C)noc2=O)O)(C)C)O	0.599	0.692	0.94	0.651	0.961	0.828	0.88	0.815	0.463	0.927	0.389
Compound_71	N#Cc1ccc(n1C)c1cc(F)c2c(c1)C(C)(C)C(=O)N2CC(C)C	0.568	0.739	0.689	0.654	0.648	0.565	0.853	0.784	0.636	0.827	0.733
Compound_72	CCCN1c2c(F)cc(cc2C(C1=O)(C)C)c1ccc(n1C)C#N	0.568	0.718	0.171	0.654	0.649	0.551	0.848	0.803	0.742	0.343	0.67
Compound_73	O=C1CCC2=C(C1)CCC1=C2C(C[C@]2([C@H]1C[C@H](C2C(=O)C1CC1)C)C)c1ccc(cc1)c1ccncc1	0.761	0.96	0.75	0.642	0.574	0.73	0.221	0.33	0.412	0.236	0.625
Compound_74	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(CCCCCC(=O)N)C)C1=C2CCC2=C1CCC(=O)C2	0.731	0.843	0.098	0.291	0.792	0.775	0.401	0.081	0.498	0.034	0.632
Compound_75	N#Cc1ccc(cc1Cl)N(C(c1nncn1C)C(C)C)Cc1ccccc1Cl	0.545	0.715	0.833	0.527	0.646	0.699	0.68	0.596	0.64	0.618	0.445
Compound_76	Fc1ccc2c(c1)c1ccc3c(c1/C(=C/c1ccccc1F)/O2)C(=CC(N3)(C)C)C	0.493	0.667	0.997	0.528	0.935	0.903	0.831	0.57	0.573	0.995	0.947
Compound_77	CCC1=N[C@@]2(C(=C)O1)CC[C@@H]1[C@]2(C)CC(c2ccc(cc2)C(=O)C)C2=C1CCC1=C2CCC(=O)C1	0.64	0.89	0.262	0.556	0.419	0.672	0.695	0.778	0.368	0.584	0.689
Compound_78	O=C(O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(c(c2F)c1cccc2c1[nH]cc2Cl)F)NC1CCCCC1	0.653	0.603	0.616	0.382	0.8	0.668	0.984	0.525	0.38	0.953	0.389
Compound_79	COc1ccc(cc1)C(=O)CC(C1CCCCC1)Nc1ccc(cc1)N(=O)=O	0.632	0.633	0.861	0.531	0.61	0.972	0.303	0.937	0.322	0.9	0.683
Compound_80	Fc1ccc2c(c1)c1ccc3c(c1C(=C)O2)C(=CC(N3)(C)C)C	0.347	0.679	0.998	0.578	0.712	0.853	0.738	0.934	0.63	0.997	0.914
Compound_81	N#Cc1ccc(cc1Cl)N(C(c1nncn1C)C)Cc1ccccc1Cl	0.505	0.701	0.874	0.555	0.649	0.691	0.671	0.678	0.664	0.263	0.452
Compound_82	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(C)C)C1=C2OCC2=C1CCC(=O)C2	0.831	0.92	0.45	0.414	0.963	0.968	0.696	0.846	0.579	0.282	0.789
Compound_83	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)O)C1=C2CCC2=C1CCC(=O)C2	0.932	1.0	0.373	0.495	0.964	0.811	0.037	0.561	0.401	0.988	0.343