Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	Cc1ccc(c(c1)O)C	0.778	0.093	0.921	0.598	0.181	0.098	0.356	0.987	0.22	0.948	0.343
Compound_2	CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC	0.952	0.585	0.985	0.716	0.665	0.618	0.974	0.851	0.483	0.994	0.77
Compound_3	N#CCCCCC#N	0.948	0.249	0.183	0.53	0.244	0.076	0.945	0.975	0.743	0.984	0.888
Compound_4	ClC=CCl	0.909	0.064	0.433	0.565	0.362	0.08	0.952	0.984	0.952	0.999	0.908
Compound_5	CN=C(CN(=O)=O)NCCSCc1ccc(o1)CN(C)C	0.09	0.419	0.016	0.281	0.102	0.387	0.0	0.097	0.36	0.039	0.474
Compound_6	CC(=O)Oc1ccccc1C(=O)O	0.19	0.161	0.123	0.25	0.204	0.011	0.029	0.029	0.691	0.14	0.087
Compound_7	OC(=O)COc1nc(F)c(c(c1Cl)N)Cl	0.344	0.381	0.558	0.307	0.215	0.15	0.801	0.046	0.305	0.066	0.341
Compound_8	O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl	0.425	0.29	0.581	0.519	0.495	0.098	0.148	0.091	0.808	0.269	0.618
Compound_9	O=C1CCC(C1)CC(c1ccc(c(c1)Cl)S(=O)(=O)C)C(=O)Nc1cnccn1	0.263	0.644	0.263	0.421	0.524	0.635	0.192	0.886	0.393	0.902	0.095
Compound_10	Cc1ccc(cc1)N(C)C	0.882	0.453	0.941	0.566	0.17	0.598	0.949	0.359	0.908	0.919	0.458
Compound_11	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_12	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.952	0.907	0.068	0.373	0.984	0.996	0.006	0.065	0.045	0.998	0.934
Compound_13	N#CCC#N	0.905	0.338	0.205	0.507	0.158	0.067	0.925	0.946	0.753	0.975	0.87
Compound_14	NCCN	0.169	0.073	0.058	0.379	0.019	0.008	0.0	0.004	0.38	0.108	0.402
Compound_15	CSC(CN=O)(C)C	0.542	0.065	0.045	0.511	0.042	0.071	0.425	0.529	0.591	0.377	0.725
Compound_16	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.987	1.0	0.028	0.862	0.938	0.904	0.01	0.924	0.049	0.989	0.179
Compound_17	CCCCCCCCC(CCCCCC)CO	0.928	0.041	0.07	0.566	0.087	0.157	0.977	0.11	0.578	0.826	0.666
Compound_18	CCOP(OCC)O	0.892	0.07	0.121	0.401	0.049	0.011	0.91	0.003	0.354	0.91	0.366
Compound_19	NCCCCCCN	0.123	0.035	0.057	0.386	0.015	0.035	0.001	0.004	0.456	0.103	0.259
Compound_20	CC(=O)OC(C1CCC(=CC1)C)(C)C	0.894	0.167	0.488	0.571	0.315	0.03	0.52	0.917	0.76	1.0	0.676
Compound_21	CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C	0.901	0.429	0.229	0.554	0.118	0.455	0.323	0.089	0.87	0.987	0.84
Compound_22	NCCCN1CCOCC1	0.021	0.2	0.007	0.106	0.008	0.006	0.0	0.11	0.176	0.054	0.043
Compound_23	Cc1ccc(c(c1)C)C	0.819	0.071	0.897	0.568	0.042	0.02	0.967	0.768	0.859	0.998	0.293
Compound_24	CC(c1ccc(cc1)c1ccc(cc1)C(C)(C)C)(C)C	0.961	0.476	0.85	0.745	0.382	0.568	0.99	0.832	0.628	0.991	0.798
Compound_25	CCCCCc1ccc(cc1)Cl	0.86	0.124	0.523	0.637	0.333	0.371	0.996	0.823	0.835	0.997	0.252
Compound_26	O=C(c1ccccc1)Oc1ccccc1	0.866	0.725	0.865	0.716	0.5	0.367	0.992	0.073	0.881	0.8	0.661
Compound_27	Nc1cc(Cl)cc(c1)Cl	0.864	0.164	0.946	0.599	0.403	0.195	0.995	0.955	0.891	0.981	0.219
Compound_28	CCCCCCCCCCCCC=C	0.992	0.05	0.33	0.66	0.457	0.023	0.996	0.987	0.703	1.0	0.856
Compound_29	OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O	0.89	0.819	0.009	0.262	0.964	0.675	0.101	0.984	0.427	0.895	0.601
Compound_30	O=C1CCC(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_31	CCNc1nc(NC(C)C)nc(n1)SC	0.882	0.09	0.69	0.358	0.057	0.098	0.0	0.023	0.458	0.835	0.515
Compound_32	CN1CCCC1c1cccnc1	0.058	0.488	0.017	0.134	0.014	0.287	0.001	0.01	0.346	0.002	0.062
Compound_33	FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F	0.973	0.717	0.8	0.726	0.991	0.955	0.996	0.919	0.614	0.848	0.983
Compound_34	Oc1ccc(cc1)C12CC3CC(C2)CC(C1)C3	0.96	0.546	0.335	0.617	0.988	0.994	0.964	0.155	0.345	0.986	0.917
Compound_35	CC(=O)C=CC1C(=CCCC1(C)C)C	0.95	0.202	0.522	0.613	0.386	0.11	0.193	0.948	0.955	0.998	0.759
Compound_36	CCCC=CC=O	0.883	0.134	0.248	0.593	0.168	0.254	0.998	0.944	0.949	0.999	0.857
Compound_37	C=Cc1ccc(cc1)C	0.968	0.271	0.642	0.578	0.039	0.056	0.997	0.969	0.835	0.998	0.294
Compound_38	NC(=O)OCc1ncc(n1C)N(=O)=O	0.053	0.288	0.058	0.21	0.123	0.149	0.001	0.021	0.33	0.28	0.409
Compound_39	N#CC(O)(C)C	0.725	0.1	0.104	0.478	0.085	0.021	0.544	0.411	0.583	0.103	0.744
Compound_40	BrC(C#N)Br	0.924	0.193	0.273	0.597	0.17	0.129	0.772	0.999	0.924	0.999	0.963
Compound_41	C[Si](=O)C	0.867	0.09	0.435	0.504	0.179	0.098	0.917	0.4	0.896	0.999	0.813
Compound_42	CCCCCCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.093	0.071	0.999	0.133	0.586	0.999	0.833
Compound_43	CC(CC(O)C)C	0.698	0.075	0.301	0.48	0.02	0.01	0.909	0.112	0.157	0.555	0.405
Compound_44	NCCNCCN	0.032	0.03	0.019	0.346	0.01	0.002	0.0	0.014	0.149	0.134	0.258
Compound_45	NCc1cccc(c1)CN	0.36	0.183	0.68	0.499	0.006	0.161	0.009	0.053	0.676	0.264	0.213
Compound_46	N#C[C@@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@H]1C(C1(C)C)C=C(Cl)Cl	0.908	0.484	0.826	0.775	0.958	0.431	0.879	0.179	0.375	0.944	0.151
Compound_47	C=C[C@@]12CCc3c([C@H]1CC[C@]1([C@H]2CC[C@@H]1O)C)ccc(c3)O	0.881	0.983	0.048	0.624	0.991	0.99	0.02	0.973	0.069	0.999	0.853
Compound_48	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	0.966	0.108	0.591	0.596	0.09	0.108	0.993	0.27	0.756	0.995	0.825
Compound_49	CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	0.763	0.477	0.312	0.554	0.772	0.996	0.056	0.961	0.925	0.996	0.888
Compound_50	O=C(c1ccccc1O)OCc1ccccc1	0.564	0.68	0.597	0.629	0.646	0.512	0.979	0.193	0.205	0.23	0.657
Compound_51	OC(=O)CS	0.351	0.115	0.026	0.201	0.127	0.069	0.499	0.708	0.687	0.008	0.579
Compound_52	C1COC=CC1	0.721	0.121	0.178	0.569	0.192	0.098	0.999	0.757	0.818	0.943	0.656
Compound_53	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.975	1.0	0.005	0.828	0.791	0.916	0.056	0.462	0.044	0.418	0.065
Compound_54	Cc1cccc(c1)C	0.812	0.144	0.909	0.567	0.031	0.047	0.979	0.828	0.873	0.994	0.14
Compound_55	CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC	0.657	0.415	0.921	0.573	0.462	0.308	0.046	0.043	0.121	0.879	0.294
Compound_56	CC1=CC(=O)C(C(=O)O1)C(=O)C	0.71	0.365	0.801	0.597	0.376	0.173	0.974	0.984	0.539	0.744	0.166
Compound_57	CC(c1cccc(c1)C(C)C)C	0.59	0.106	0.687	0.537	0.06	0.058	0.507	0.357	0.759	0.996	0.207
Compound_58	CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C	0.456	0.48	0.236	0.474	0.209	0.468	0.351	0.794	0.337	0.144	0.318
Compound_59	CNC(=O)ON=C(SC)C	0.101	0.134	0.201	0.331	0.078	0.02	0.006	0.775	0.565	0.956	0.801
Compound_60	COc1ccc(cc1)CC=C	0.879	0.291	0.906	0.769	0.126	0.61	0.921	0.958	0.281	0.973	0.213
Compound_61	Clc1cccc(n1)C(Cl)(Cl)Cl	0.699	0.238	0.475	0.597	0.718	0.778	0.984	0.982	0.157	0.935	0.143
Compound_62	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_63	CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.237	0.338	0.004	0.9	0.867	0.977	0.004	0.116	0.322	0.021	0.126
Compound_64	Cc1ccc(c(c1O)C)C	0.613	0.084	0.315	0.587	0.164	0.126	0.463	0.915	0.911	0.982	0.43
Compound_65	ICCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	0.176	0.61	0.656	0.615	0.327	0.996	0.148	0.237	0.998	0.866
Compound_66	ClCCN(P1(=O)NCCCO1)CCCl	0.053	0.199	0.029	0.36	0.406	0.12	0.001	0.987	0.872	0.038	0.087
Compound_67	O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C	0.97	0.998	0.106	0.732	0.946	0.884	0.322	0.993	0.106	0.99	0.239
Compound_68	CCC1(CCC(=O)NC1=O)c1ccc(cc1)N	0.053	0.563	0.052	0.306	0.108	0.549	0.049	0.025	0.654	0.003	0.286
Compound_69	OC(=O)c1cccc(c1)C(=O)O	0.515	0.096	0.484	0.42	0.041	0.12	0.659	0.321	0.773	0.011	0.337
Compound_70	CC1N=NC(=O)N(C1)N=Cc1cccnc1	0.278	0.479	0.24	0.442	0.036	0.404	0.003	0.006	0.404	0.006	0.179
Compound_71	CCCCCCCCOC1OC(CO)C(C(C1O)O)O	0.401	0.175	0.017	0.517	0.095	0.098	0.31	0.126	0.741	0.745	0.072
Compound_72	C[Si]1(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C	0.744	0.132	0.294	0.516	0.334	0.464	0.899	0.689	0.903	0.983	0.452
Compound_73	OCN1C(=O)NC(=O)C1(C)C	0.059	0.257	0.016	0.248	0.026	0.049	0.005	0.062	0.281	0.0	0.285
Compound_74	Clc1ccc(cc1)N(=O)=O	0.996	0.124	0.87	0.677	0.399	0.225	1.0	0.965	0.605	0.998	0.886
Compound_75	ClCC(CCl)Cl	0.917	0.109	0.529	0.629	0.432	0.267	0.993	0.984	0.905	0.999	0.939
Compound_76	CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCC(=O)O)C	0.803	0.027	0.083	0.364	0.179	0.13	0.972	0.123	0.32	0.651	0.378
Compound_77	Cc1cccc(c1)O	0.824	0.12	0.884	0.659	0.178	0.017	0.473	0.918	0.524	0.682	0.087
Compound_78	c1ccc(cc1)Oc1ccccc1	0.946	0.752	0.922	0.59	0.5	0.511	0.996	0.771	0.969	0.993	0.921
Compound_79	CCCCCC(C=C)O	0.912	0.048	0.305	0.626	0.371	0.062	0.791	0.968	0.387	0.935	0.581
Compound_80	CCOC(=O)COc1ccc(cc1Cl)Cl	0.212	0.179	0.901	0.746	0.133	0.111	0.75	0.882	0.467	0.996	0.55
Compound_81	CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl	0.952	0.484	0.878	0.711	0.629	0.597	0.984	0.964	0.442	0.153	0.489
Compound_82	CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C	0.964	0.085	0.925	0.581	0.104	0.098	0.987	0.038	0.354	0.979	0.645
Compound_83	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_84	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC	0.921	0.112	0.591	0.596	0.099	0.049	0.988	0.27	0.706	0.951	0.734
Compound_85	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.976	0.629	0.722	0.637	0.948	0.983	0.981	0.957	0.711	0.747	0.875
Compound_86	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC	0.405	0.358	0.036	0.224	0.158	0.724	0.063	0.012	0.449	0.181	0.362