Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCCCC(CO)(CO)CC	0.871	0.118	0.113	0.562	0.077	0.115	0.896	0.733	0.373	0.645	0.649
Compound_2	OCC(CO)(CO)CO	0.725	0.059	0.115	0.459	0.05	0.092	0.073	0.824	0.375	0.226	0.535
Compound_3	C=CCCCCCCCCC(=O)O	0.863	0.146	0.128	0.106	0.488	0.02	0.911	0.073	0.028	0.825	0.347
Compound_4	CCCCCCC(CO)O	0.896	0.227	0.05	0.548	0.13	0.098	0.93	0.035	0.145	0.444	0.219
Compound_5	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_6	NCCNCCN	0.032	0.03	0.019	0.346	0.01	0.002	0.0	0.014	0.149	0.134	0.258
Compound_7	OCCCCCO	0.587	0.166	0.115	0.517	0.052	0.052	0.939	0.319	0.082	0.333	0.612
Compound_8	CN(CCCCCCN(C)C)C	0.719	0.269	0.003	0.094	0.026	0.155	0.017	0.099	0.549	0.072	0.389
Compound_9	O1COCOC1	0.885	0.11	0.429	0.519	0.171	0.103	0.761	0.876	0.834	0.872	0.608
Compound_10	OCCCCO	0.602	0.151	0.105	0.494	0.044	0.062	0.939	0.179	0.085	0.232	0.604
Compound_11	NCCCCN	0.103	0.035	0.052	0.35	0.012	0.009	0.001	0.003	0.418	0.067	0.267
Compound_12	NCCCN	0.143	0.106	0.052	0.348	0.022	0.019	0.001	0.003	0.411	0.047	0.318
Compound_13	CCCCN	0.096	0.033	0.052	0.368	0.009	0.007	0.001	0.009	0.533	0.827	0.267
Compound_14	NCCCN(C)C	0.049	0.179	0.0	0.138	0.006	0.007	0.001	0.22	0.215	0.071	0.109
Compound_15	Oc1nc(O)nc(n1)O	0.79	0.113	0.823	0.493	0.51	0.489	0.023	0.858	0.84	0.017	0.301
Compound_16	Nc1nc(N)nc(n1)N	0.582	0.186	0.893	0.534	0.243	0.025	0.002	0.078	0.904	0.473	0.283
Compound_17	Clc1nc(Cl)nc(n1)Cl	0.767	0.217	0.858	0.552	0.4	0.061	0.201	0.886	0.907	0.753	0.05
Compound_18	C=CCOC(=O)c1cccc(c1)C(=O)OCC=C	0.7	0.231	0.978	0.73	0.064	0.272	0.989	0.897	0.519	0.992	0.77
Compound_19	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_20	Nc1cccc(c1)N	0.88	0.273	0.968	0.652	0.073	0.212	0.946	0.974	0.92	0.947	0.628
Compound_21	CC1COC(=O)O1	0.667	0.136	0.392	0.575	0.06	0.04	0.997	0.457	0.523	0.622	0.333
Compound_22	OC(=O)C1CCC(CC1)C(=O)O	0.486	0.057	0.067	0.176	0.101	0.022	0.399	0.392	0.166	0.104	0.078
Compound_23	OCCO	0.616	0.077	0.115	0.458	0.061	0.096	0.565	0.68	0.258	0.124	0.646
Compound_24	NCCN	0.169	0.073	0.058	0.379	0.019	0.008	0.0	0.004	0.38	0.108	0.402
Compound_25	Nc1ccc(cc1)N	0.915	0.265	0.963	0.645	0.075	0.557	0.985	0.956	0.964	0.962	0.752
Compound_26	O=C1CCCCCCCCCCCC(=O)OCCO1	0.95	0.118	0.3	0.703	0.139	0.098	0.968	0.751	0.219	0.988	0.857
Compound_27	NCCCN(CCCN)C	0.048	0.179	0.002	0.134	0.007	0.007	0.001	0.099	0.286	0.043	0.223
Compound_28	NCCCNCCNCCCN	0.015	0.083	0.017	0.311	0.031	0.017	0.0	0.021	0.118	0.091	0.203
Compound_29	NCCCN(CC)CC	0.037	0.209	0.005	0.131	0.007	0.007	0.001	0.123	0.393	0.944	0.134
Compound_30	NCCOB(O)O	0.061	0.092	0.006	0.395	0.384	0.736	0.001	0.006	0.17	0.011	0.694
Compound_31	CCCCN(CCCC)CCCC	0.299	0.248	0.049	0.105	0.028	0.08	0.01	0.405	0.774	0.951	0.442
Compound_32	CC(=O)OC(COC(=O)C)COC(=O)C	0.827	0.007	0.282	0.672	0.131	0.057	0.948	0.098	0.857	0.527	0.906
Compound_33	C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C	0.255	0.279	0.348	0.582	0.161	0.202	0.036	0.99	0.281	0.209	0.625
Compound_34	CCC(Nc1ccc(cc1)NC(CC)C)C	0.645	0.219	0.926	0.377	0.089	0.421	0.002	0.877	0.95	0.952	0.425
Compound_35	CC(Nc1ccc(cc1)Nc1ccccc1)C	0.751	0.495	0.891	0.438	0.317	0.716	0.023	0.955	0.422	0.922	0.966
Compound_36	Nc1ccc(cc1)Nc1ccccc1	0.965	0.736	0.943	0.676	0.447	0.821	0.997	0.99	0.955	0.991	0.97
Compound_37	C=CCOc1nc(OCC=C)nc(n1)OCC=C	0.875	0.212	0.813	0.681	0.24	0.205	0.511	0.976	0.434	0.206	0.574
Compound_38	C1N2CN3CN1CN(C2)C3	0.471	0.357	0.117	0.262	0.249	0.098	0.002	0.958	0.831	0.991	0.188
Compound_39	OCC1COC(O1)(C)C	0.488	0.117	0.05	0.455	0.069	0.095	0.318	0.22	0.34	0.162	0.363
Compound_40	OC(=O)c1ccc(cc1)C(=O)O	0.613	0.096	0.409	0.372	0.07	0.13	0.753	0.445	0.173	0.011	0.337
Compound_41	CCCCCCCCCCCCCCCC[N+](CC(=O)[O-])(C)C	0.706	0.389	0.009	0.401	0.134	0.098	0.977	0.645	0.441	0.032	0.194
Compound_42	[O-]C(=O)C[N+](C)(C)C	0.162	0.044	0.022	0.25	0.037	0.0	0.003	0.58	0.065	0.001	0.087
Compound_43	CCCCCCCCCCCC[N+](CC(=O)[O-])(C)C	0.706	0.389	0.009	0.401	0.134	0.098	0.977	0.645	0.441	0.032	0.194
Compound_44	[O-]C(=O)C[N+](CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C	0.193	0.378	0.01	0.52	0.412	0.059	0.122	0.825	0.384	0.041	0.548
Compound_45	CCCCCCCCCCCC[N+](CC(CS(=O)(=O)[O-])O)(C)C	0.353	0.39	0.004	0.472	0.051	0.537	0.254	0.297	0.394	0.42	0.454
Compound_46	CCCCCCCCNC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)NCCCCCCCC	0.824	0.358	0.847	0.575	0.732	0.992	0.788	0.631	0.715	0.099	0.154
Compound_47	OCNC(=O)N(C1C(=O)N(C(=O)N1CO)CO)CO	0.146	0.263	0.019	0.26	0.129	0.088	0.0	0.071	0.32	0.05	0.522
Compound_48	OCN1C(=O)NC(=O)C1NC(=O)NCNC(=O)NC1C(=O)NC(=O)N1CO	0.119	0.281	0.024	0.287	0.236	0.312	0.0	0.029	0.344	0.059	0.5
Compound_49	CN(C(=O)Nc1ccccc1)C	0.921	0.204	0.871	0.606	0.163	0.158	0.249	0.419	0.662	0.278	0.065
Compound_50	CN(C(=O)N(c1ccccc1)C)c1ccccc1	0.934	0.693	0.722	0.507	0.564	0.757	0.087	0.058	0.537	0.777	0.141