Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCCCN(C(=O)CCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)[O-])CCCC	0.793	0.2	0.021	0.243	0.059	0.441	0.484	0.455	0.162	0.452	0.426
Compound_2	CCCCCCCCCCCCCCCCCC(=O)OC	0.912	0.0	0.291	0.616	0.071	0.044	1.0	0.93	0.288	0.994	0.862
Compound_3	CCCCCCCCCCCCCCCCCC(=O)O	0.754	0.007	0.188	0.131	0.118	0.034	0.995	0.13	0.077	0.901	0.169
Compound_4	O=C=NC(C1CC2C(C1C(N=C=O)N=C=O)C1CC2CC1)N=C=O	0.904	0.387	0.47	0.546	0.5	0.813	0.287	0.842	0.56	0.977	0.372
Compound_5	CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)O	0.813	0.046	0.071	0.119	0.185	0.22	0.948	0.345	0.088	0.874	0.3
Compound_6	CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)[O-]	0.95	0.027	0.023	0.238	0.168	0.217	0.989	0.651	0.045	0.921	0.331
Compound_7	CC(c1ccc2c(c1)C(=O)c1c([S+]2c2ccc(cc2)c2ccccc2)cccc1)C	0.529	0.616	0.843	0.754	0.885	0.716	0.756	0.94	0.722	0.525	0.815
Compound_8	CCC(OCCCOC(=O)c1ccccc1)O	0.381	0.143	0.242	0.603	0.027	0.411	0.406	0.061	0.604	0.88	0.116
Compound_9	CC(CCCCCCCCCCCCCCCC1CO1)C	0.965	0.22	0.45	0.534	0.3	0.194	0.993	0.497	0.336	0.991	0.882
Compound_10	OOC(=O)C(CC(=O)OO)(CC(=O)OO)O	0.299	0.11	0.428	0.478	0.119	0.156	0.051	0.617	0.576	0.013	0.242
Compound_11	ICC(C(OC(=C(F)F)F)(F)F)(F)F	0.878	0.373	0.92	0.632	0.379	0.254	0.991	0.963	0.408	0.998	0.926
Compound_12	OOC(=O)C(O)C	0.471	0.134	0.057	0.463	0.063	0.089	0.684	0.165	0.167	0.9	0.374
Compound_13	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_14	[NH4+]	0.856	0.149	0.808	0.474	0.598	0.032	0.28	0.483	0.966	0.998	0.865
Compound_15	CC(P(=O)(O)O)(P(=O)(O)O)O	0.306	0.12	0.016	0.257	0.174	0.098	0.112	0.003	0.605	0.139	0.191
Compound_16	ClP(#N)Cl	0.883	0.198	0.407	0.623	0.764	0.222	0.748	0.998	0.972	0.999	0.711
Compound_17	[O-]P(=O)([O-])[O-]	0.914	0.213	0.615	0.547	0.588	0.084	0.442	0.989	0.896	0.998	0.803
Compound_18	[O-]P(=O)([O-])[O-]	0.914	0.213	0.615	0.547	0.588	0.084	0.442	0.989	0.896	0.998	0.803
Compound_19	[O-]P(=O)([O-])[O-]	0.914	0.213	0.615	0.547	0.588	0.084	0.442	0.989	0.896	0.998	0.803
Compound_20	CC[NH+]=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)c2c1cccc2	0.731	0.726	0.435	0.532	0.915	0.968	0.458	0.807	0.96	0.997	0.896
Compound_21	[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2	0.811	0.508	0.99	0.558	0.818	0.749	0.978	0.94	0.433	0.371	0.188
Compound_22	CCOC(=O)c1ccccc1c1c2cc(C)c(=[NH+]CC)cc2oc2c1cc(C)c(c2)NCC	0.808	0.92	0.999	0.729	0.512	0.632	0.102	0.891	0.653	0.932	0.967
Compound_23	CCOC(=O)c1ccccc1c1c2cc(C)c(=NCC)cc2oc2c1cc(C)c(c2)[NH2+]CC	0.816	0.93	0.995	0.694	0.949	0.898	0.805	0.968	0.383	0.897	0.945
Compound_24	Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.63	0.686	0.997	0.726	0.885	0.864	0.936	0.599	0.455	0.993	0.692
Compound_25	CCC(n1c(O)nc(c(c1=O)Br)C)C	0.262	0.259	0.577	0.52	0.656	0.277	0.001	0.417	0.625	0.035	0.431
Compound_26	C=C[Si]1(C)O[Si](C)(C=C)O[Si](O[Si](O1)(C)C=C)(C)C=C	0.831	0.15	0.481	0.656	0.235	0.367	0.949	0.995	0.873	0.997	0.51
Compound_27	CCCCC(CC(=C)C(=O)O)CC	0.927	0.074	0.127	0.249	0.387	0.009	0.745	0.475	0.177	0.994	0.922
Compound_28	Cc1cc(C)cc(c1)O	0.745	0.106	0.936	0.606	0.174	0.055	0.433	0.878	0.809	0.456	0.105
Compound_29	CCC(c1ccc(cc1)O)(C)C	0.87	0.105	0.399	0.586	0.743	0.902	0.823	0.145	0.755	0.776	0.264
Compound_30	c1ccc(cc1)Nc1ccccc1	0.964	0.714	0.939	0.62	0.566	0.553	0.998	0.976	0.952	0.998	0.929
Compound_31	C=CC[N+](CC=C)(C)C	0.297	0.322	0.181	0.641	0.173	0.02	0.025	0.969	0.122	0.223	0.25
Compound_32	OC(=O)C=C	0.745	0.045	0.047	0.195	0.647	0.098	0.993	0.787	0.799	0.617	0.811
Compound_33	O=CC1C(C)CC=CC1C	0.905	0.169	0.301	0.622	0.147	0.144	0.974	0.778	0.773	0.997	0.387
Compound_34	OC(=O)CCCCC(=O)O	0.381	0.021	0.153	0.118	0.045	0.013	0.13	0.083	0.25	0.014	0.07
Compound_35	OC(=O)CCCCC(=O)O	0.381	0.021	0.153	0.118	0.045	0.013	0.13	0.083	0.25	0.014	0.07
Compound_36	CCCCCCC=O	0.928	0.039	0.268	0.536	0.023	0.214	0.998	0.966	0.794	1.0	0.857
Compound_37	OC(=O)CCCCCCCC(=O)O	0.754	0.021	0.167	0.12	0.12	0.025	0.063	0.036	0.039	0.16	0.087
Compound_38	c1ccc2c(c1)C=CC2	0.751	0.382	0.969	0.641	0.159	0.02	0.995	0.933	0.949	0.998	0.792
Compound_39	CCCCOC(=O)C=C	0.981	0.017	0.216	0.804	0.595	0.287	1.0	0.998	0.899	0.985	0.884
Compound_40	C=Cc1ccccc1C=C	0.968	0.262	0.667	0.571	0.063	0.022	0.996	0.938	0.908	0.997	0.582
Compound_41	O=C[C@@H](N=C(OCC1c2ccccc2c2c1cccc2)O)CCC(=O)OC(C)(C)C	0.541	0.694	0.295	0.48	0.354	0.887	0.56	0.872	0.263	0.021	0.43
Compound_42	CCOC(=O)C(=C)C	0.944	0.1	0.435	0.648	0.265	0.028	0.996	0.846	0.814	0.993	0.977
Compound_43	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_44	CCOC(=O)C(=C)C	0.944	0.1	0.435	0.648	0.265	0.028	0.996	0.846	0.814	0.993	0.977
Compound_45	CCOC(=O)C(=C)C	0.944	0.1	0.435	0.648	0.265	0.028	0.996	0.846	0.814	0.993	0.977
Compound_46	OC(=O)CCCCCCCCC(=O)O	0.754	0.021	0.167	0.12	0.12	0.025	0.063	0.036	0.039	0.16	0.087
Compound_47	CCCCCC=CCC=CCCCCCCCC(=O)O	0.906	0.019	0.12	0.1	0.467	0.049	0.996	0.101	0.058	0.98	0.253
Compound_48	CCCCCCCCc1ccc(cc1)O	0.934	0.137	0.355	0.573	0.595	0.836	0.416	0.949	0.963	0.978	0.723
Compound_49	OC(=O)C=CC(=O)O	0.766	0.07	0.047	0.233	0.55	0.059	0.928	0.377	0.873	0.317	0.843
Compound_50	COC(=O)C(=C)C	0.945	0.12	0.226	0.571	0.193	0.01	0.995	0.982	0.935	0.993	0.963
Compound_51	C=Cc1ccccc1	0.97	0.287	0.612	0.583	0.051	0.076	0.998	0.976	0.917	0.997	0.419
Compound_52	OC(=O)CCCCCCCC(=O)O	0.754	0.021	0.167	0.12	0.12	0.025	0.063	0.036	0.039	0.16	0.087
Compound_53	C=Cc1ccccn1=O	0.577	0.281	0.41	0.493	0.049	0.146	0.088	0.954	0.868	0.972	0.808
Compound_54	C=Cc1ccn(=O)cc1	0.541	0.265	0.615	0.538	0.015	0.082	0.041	0.98	0.86	0.979	0.735
Compound_55	OCC(OCC(OCC(OCC(OCC(OCC(OCC(OC(=NCCCCCCN=C(OC(COC(COC(COC(COC(COC(CO)C)C)C)C)C)C)O)O)C)C)C)C)C)C)C	0.609	0.14	0.041	0.339	0.719	0.899	0.536	0.021	0.327	0.113	0.163
Compound_56	ClCC1CO1	0.916	0.14	0.441	0.642	0.198	0.106	0.997	0.996	0.918	0.999	0.991
Compound_57	O=CCC(OC(=O)CC(OC(=O)CC(O)C)C)C	0.748	0.035	0.034	0.524	0.14	0.289	0.232	0.582	0.191	0.195	0.448
Compound_58	OCCN(CCO)CCO	0.053	0.028	0.167	0.099	0.02	0.023	0.008	0.822	0.783	0.052	0.241
Compound_59	[O-]C(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C	0.814	0.459	0.18	0.4	0.585	0.419	0.923	0.439	0.322	0.995	0.783
Compound_60	CCCCCCCCCc1ccc(cc1)OCCOCCCS(=O)(=O)[O-]	0.369	0.387	0.427	0.576	0.182	0.912	0.947	0.987	0.368	0.98	0.329
Compound_61	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O	0.43	0.033	0.039	0.294	0.054	0.051	0.064	0.083	0.552	0.014	0.795
Compound_62	[O-]S(=O)(=O)NC1CCCCC1	0.179	0.215	0.112	0.259	0.026	0.275	0.003	0.482	0.244	0.211	0.403
Compound_63	CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)[O-]	0.967	0.073	0.382	0.641	0.205	0.123	0.999	0.918	0.813	0.996	0.792
Compound_64	[O-]S(=O)O	0.846	0.108	0.254	0.255	0.657	0.236	0.576	0.676	0.83	0.979	0.227
Compound_65	[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	0.055	0.108	0.029	0.081	0.107	0.005	0.007	0.953	0.058	0.334	0.78
Compound_66	OOC(OO)(C)C	0.769	0.109	0.379	0.514	0.095	0.062	0.936	0.517	0.659	0.279	0.473
Compound_67	CCC(C(C(OC(=O)C(Oc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1)C)C)C)C	0.76	0.698	0.498	0.674	0.929	0.754	0.954	0.962	0.443	0.025	0.351
Compound_68	CC1CO1	0.811	0.17	0.392	0.541	0.134	0.058	0.993	0.522	0.868	0.992	0.851
Compound_69	CCC(OC(=O)n1c(=O)c2c(c1c1ccc(cc1)Cl)c(=O)n(c2c1ccc(cc1)Cl)C(=O)OC(CC)(C)C)(C)C	0.528	0.68	0.164	0.628	0.489	0.74	0.932	0.972	0.41	0.988	0.8
Compound_70	C1CC=CCCC=C1	0.783	0.14	0.313	0.606	0.283	0.017	0.998	0.829	0.929	0.999	0.567
Compound_71	O=[Al]O[Al]=O	0.864	0.188	0.502	0.508	0.648	0.056	0.74	0.964	0.953	0.994	0.649