Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCCCCCCCCCCCCCNC(=O)C[N+](CCNC(=O)COc1ccccc1)(C)C	0.068	0.486	0.036	0.413	0.023	0.167	0.044	0.064	0.401	0.001	0.139
Compound_2	CCCCCCCCCCCCCCOC(=O)C[N+](CCCN=Cc1ccccc1O)(C)C	0.454	0.506	0.035	0.733	0.311	0.153	0.152	0.256	0.372	0.003	0.147
Compound_3	CCCCCCCCCCCCCCOC(=O)C[N+]1(C)CCCC1	0.233	0.553	0.021	0.778	0.164	0.106	0.972	0.391	0.453	0.028	0.261
Compound_4	CCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccc(cc2)OC)sc2c1cccc2	0.712	0.689	0.9	0.771	0.667	0.662	0.324	0.529	0.535	0.794	0.458
Compound_5	CCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2c1cccc2	0.678	0.636	0.855	0.752	0.609	0.499	0.863	0.89	0.589	0.731	0.332
Compound_6	CCCCCCCCCCCCCCOC(=O)C[n+]1oc(cc1N=Cc1ccccc1)C	0.452	0.516	0.707	0.712	0.365	0.278	0.394	0.736	0.569	0.146	0.679
Compound_7	CCCCCCCCCCCCCCOCC[N+](C)(C)C	0.334	0.45	0.02	0.63	0.059	0.221	0.959	0.378	0.318	0.041	0.217
Compound_8	CCCCCCCCCCCCCCOc1ccc(cc1)C[n+]1ccn(c1)C	0.381	0.615	0.196	0.687	0.021	0.802	0.019	0.856	0.433	0.838	0.524
Compound_9	CCCCCCCCCCCCCC[N+](CCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)(C)C	0.137	0.198	0.001	0.253	0.064	0.302	0.047	0.027	0.387	0.005	0.265
Compound_10	CCCCCCCCCCCCCC[N+](CCN(CCC(=O)OC)CCC(=O)OC)(C)C	0.358	0.286	0.004	0.264	0.053	0.292	0.258	0.084	0.412	0.02	0.353
Compound_11	CCCCCCCCCCCCCC[N+](Cc1cccc(c1)OC)(C)C	0.11	0.341	0.11	0.763	0.021	0.69	0.186	0.409	0.566	0.025	0.152
Compound_12	CCCCCCCCCCCCCC[N+](Cc1ccccc1CO)(C)C	0.236	0.471	0.028	0.601	0.009	0.471	0.017	0.292	0.718	0.026	0.137
Compound_13	CCCCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCCCC1)(C)C	0.396	0.408	0.008	0.359	0.052	0.327	0.486	0.029	0.465	0.275	0.214
Compound_14	CCCCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCOCC1)(C)C	0.202	0.418	0.006	0.422	0.074	0.327	0.535	0.065	0.417	0.124	0.284
Compound_15	CCCCCCCCCCCCCC[N+](CCCNC(=O)C(C(C(C(CO)O)O)O)O)(CCO)C	0.073	0.238	0.0	0.369	0.021	0.169	0.005	0.012	0.306	0.001	0.172
Compound_16	CCCCCCCCCCCCCC[N+](CCO)C	0.065	0.124	0.05	0.12	0.026	0.215	0.065	0.129	0.388	0.409	0.212
Compound_17	CCCCCCCCCCCCCC[N+](CC(O)C)(CC(O)C)CC(O)C	0.566	0.266	0.056	0.591	0.061	0.599	0.29	0.282	0.486	0.035	0.187
Compound_18	CCCCCCCCCCCCCC[N+](CC)(CC)CC	0.919	0.832	0.296	0.672	0.052	0.843	0.992	0.672	0.771	0.635	0.262
Compound_19	CCCCCCCCCCCCCC[N+](CCO)(CC)CC	0.576	0.383	0.09	0.582	0.046	0.684	0.691	0.266	0.345	0.238	0.164
Compound_20	CCCCCCCCCCCCCC[N+](CCC)(CCC)CCC	0.923	0.832	0.314	0.665	0.052	0.843	0.992	0.834	0.962	0.635	0.262
Compound_21	CCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC	0.924	0.832	0.314	0.665	0.052	0.843	0.992	0.834	0.929	0.635	0.262
Compound_22	CCCCCCCCCCCCCC[N+](CC(O)C)(CC(O)C)CCO	0.566	0.267	0.039	0.551	0.061	0.599	0.29	0.175	0.371	0.014	0.153
Compound_23	CCCCCCCCCCCCCC[N+](CC(O)C)(CCO)CCO	0.566	0.287	0.039	0.551	0.061	0.599	0.29	0.175	0.79	0.008	0.161
Compound_24	CCCCCCCCCCCCCC[N+](CCO)(CCO)CCO	0.544	0.304	0.097	0.574	0.063	0.723	0.727	0.374	0.95	0.008	0.208
Compound_25	CCCCCCCCCCCCCC[N+](CCO)CCO	0.06	0.121	0.13	0.118	0.038	0.245	0.059	0.347	0.693	0.178	0.237
Compound_26	CCCCCCCCCCCCCC[N+]CCO	0.049	0.127	0.093	0.558	0.032	0.189	0.045	0.261	0.297	0.744	0.141
Compound_27	CCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.587	0.504	0.578	0.588	0.984	0.927	1.0	0.971	1.004	0.999	0.89
Compound_28	CCCCCCCCCCCCCC[n+]1ccn(c1)CCOC(=O)NCCCC	0.134	0.422	0.279	0.43	0.082	0.607	0.236	0.642	0.416	0.167	0.539
Compound_29	CCCCCCCCCCCCCCc1cc[nH+]cc1	0.53	0.301	0.343	0.542	0.126	0.729	0.065	0.973	0.969	0.939	0.328
Compound_30	CCCCCCCCCCCCC[n+]1ccccc1	0.952	0.599	0.433	0.69	0.07	0.898	0.937	0.997	1.0	0.617	0.195
Compound_31	CCCCCCCCCCCCCc1cc[nH+]cc1	0.53	0.301	0.343	0.542	0.126	0.729	0.065	0.973	0.969	0.939	0.328
Compound_32	CCCCCCCCCCCCN=Cc1ccc(cc1)[N+](CC)(CC)C	0.711	0.596	0.114	0.56	0.281	0.901	0.932	0.605	0.733	0.059	0.245
Compound_33	CCCCCCCCCCCCNC(=O)CC[N+](CCC(=O)NCCCCCCCCCCCC)(C)C	0.244	0.275	0.006	0.347	0.026	0.215	0.29	0.027	0.465	0.009	0.26
Compound_34	CCCCCCCCCCCCNC(=O)C[N+](CCNC(=O)COc1ccccc1)(C)C	0.068	0.486	0.036	0.413	0.023	0.167	0.044	0.064	0.401	0.001	0.139
Compound_35	CCCCCCCCCCCCOC(=O)CC[N+](CCC(=O)OCCCCCCCCCCCC)(C)C	0.26	0.304	0.031	0.772	0.12	0.318	0.879	0.146	0.43	0.024	0.342
Compound_36	CCCCCCCCCCCCOC(=O)C[N+](CCOCCO)(C)C	0.132	0.18	0.005	0.728	0.253	0.148	0.625	0.224	0.339	0.004	0.147
Compound_37	CCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccc(cc2)OC)sc2c1cccc2	0.712	0.689	0.9	0.771	0.667	0.662	0.324	0.529	0.535	0.794	0.458
Compound_38	CCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2c1cccc2	0.678	0.636	0.855	0.752	0.609	0.499	0.863	0.89	0.589	0.731	0.332
Compound_39	CCCCCCCCCCCCOC(=O)C[n+]1cccc(c1)N=Cc1ccc(c(c1)OC)O	0.654	0.691	0.517	0.774	0.4	0.353	0.02	0.626	0.677	0.239	0.631
Compound_40	CCCCCCCCCCCCOC(=O)C[n+]1cccc2c1c(O)c(cc2)CN1CCCCC1	0.737	0.638	0.239	0.371	0.332	0.682	0.685	0.613	0.598	0.482	0.781
Compound_41	CCCCCCCCCCCCOC(=O)C[n+]1cccc2c1c(O)c(cc2)CN1CCOCC1	0.734	0.633	0.249	0.373	0.332	0.681	0.73	0.703	0.493	0.931	0.85
Compound_42	CCCCCCCCCCCCOC(=O)C[n+]1oc(cc1N=Cc1ccccc1)C	0.452	0.516	0.707	0.712	0.365	0.278	0.394	0.736	0.569	0.146	0.679
Compound_43	CCCCCCCCCCCCOC(=O)[N+](CC)(CC)CC	0.457	0.313	0.229	0.635	0.047	0.555	0.982	0.369	0.33	0.792	0.354
Compound_44	CCCCCCCCCCCCOCC[N+](C)(C)C	0.334	0.45	0.02	0.63	0.059	0.221	0.959	0.378	0.318	0.041	0.217
Compound_45	CCCCCCCCCCCCOCC[N+]1CCCCC1	0.071	0.247	0.042	0.129	0.015	0.084	0.238	0.482	0.415	0.848	0.061
Compound_46	CCCCCCCCCCCCOc1ccc(cc1)C[n+]1ccn(c1)C	0.381	0.615	0.196	0.687	0.021	0.802	0.019	0.856	0.433	0.838	0.524
Compound_47	CCCCCCCCCCCC[N+](C(C(c1ccccc1)O)C)(C)C	0.017	0.421	0.031	0.465	0.009	0.168	0.003	0.133	0.189	0.009	0.105
Compound_48	CCCCCCCCCCCC[N+](CC(=O)Nc1ccccc1)(C)C	0.331	0.412	0.362	0.607	0.101	0.238	0.087	0.37	0.501	0.02	0.174
Compound_49	CCCCCCCCCCCC[N+](CC(=O)Nc1nccs1)(C)C	0.21	0.592	0.027	0.427	0.135	0.746	0.403	0.021	0.516	0.447	0.264
Compound_50	CCCCCCCCCCCC[N+](CC(=O)Nc1ncncc1[N])(C)C	0.12	0.503	0.159	0.493	0.153	0.499	0.306	0.023	0.521	0.657	0.255
Compound_51	CCCCCCCCCCCC[N+](CCC/N=C/c1ccc(c(c1)OC)OC)(C)C	0.434	0.506	0.068	0.625	0.038	0.665	0.043	0.11	0.594	0.035	0.185
Compound_52	CCCCCCCCCCCC[N+](CCCC)(C)C	0.924	0.773	0.042	0.658	0.052	0.843	0.992	0.382	0.95	0.075	0.238
Compound_53	CCCCCCCCCCCC[N+](CCCCCC)(C)C	0.924	0.773	0.042	0.658	0.052	0.843	0.992	0.382	0.95	0.075	0.238
Compound_54	CCCCCCCCCCCC[N+](CCCN=Cc1ccccc1)(C)C	0.659	0.649	0.043	0.603	0.018	0.689	0.793	0.173	0.684	0.025	0.116
Compound_55	CCCCCCCCCCCC[N+](CCN=Cc1ccc(c(c1)OC)OC)(C)C	0.348	0.488	0.118	0.664	0.037	0.546	0.023	0.048	0.587	0.028	0.199
Compound_56	CCCCCCCCCCCC[N+](CCO)(C)C	0.576	0.358	0.01	0.568	0.046	0.684	0.691	0.138	0.55	0.054	0.157
Compound_57	CCCCCCCCCCCC[N+](CCOC(=O)C)(C)C	0.442	0.331	0.026	0.753	0.111	0.388	0.958	0.095	0.665	0.03	0.205
Compound_58	CCCCCCCCCCCC[N+](CCOC)(C)C	0.688	0.45	0.039	0.65	0.048	0.542	0.957	0.215	0.824	0.041	0.217
Compound_59	CCCCCCCCCCCC[N+](Cc1cccc(c1)OC)(C)C	0.11	0.341	0.11	0.763	0.021	0.69	0.186	0.409	0.566	0.025	0.152
Compound_60	CCCCCCCCCCCC[N+](Cc1ccccc1CO)(C)C	0.236	0.471	0.028	0.601	0.009	0.471	0.017	0.292	0.718	0.026	0.137
Compound_61	CCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCCCC1)(C)C	0.396	0.408	0.008	0.359	0.052	0.327	0.486	0.029	0.465	0.275	0.214
Compound_62	CCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCOCC1)(C)C	0.202	0.418	0.006	0.422	0.074	0.327	0.535	0.065	0.417	0.124	0.284
Compound_63	CCCCCCCCCCCC[N+](c1ccc(cc1)C=Nc1c(C)n(n(c1=O)c1ccccc1)C)(C)C	0.407	0.63	0.002	0.399	0.53	0.855	0.825	0.202	0.65	0.321	0.265
Compound_64	CCCCCCCCCCCC[N+](CCCNC(=O)C(C(C(C(CO)O)O)O)O)(CCO)C	0.073	0.238	0.0	0.369	0.021	0.169	0.005	0.012	0.306	0.001	0.172
Compound_65	CCCCCCCCCCCC[N+](CC(O)C)C	0.076	0.141	0.02	0.097	0.025	0.14	0.011	0.068	0.309	0.295	0.223
Compound_66	CCCCCCCCCCCC[N+](CC)(CC)CC	0.919	0.832	0.296	0.672	0.052	0.843	0.992	0.672	0.771	0.635	0.262
Compound_67	CCCCCCCCCCCC[N+](CC(O)C)CC	0.076	0.141	0.037	0.106	0.025	0.14	0.011	0.273	0.297	0.746	0.202
Compound_68	CCCCCCCCCCCC[N+](CCC)(CCC)CCC	0.923	0.832	0.314	0.665	0.052	0.843	0.992	0.834	0.962	0.635	0.262
Compound_69	CCCCCCCCCCCC[N+](CC(O)C)CCC	0.076	0.141	0.06	0.122	0.025	0.14	0.011	0.141	0.348	0.746	0.202
Compound_70	CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC	0.924	0.832	0.314	0.665	0.052	0.843	0.992	0.834	0.929	0.635	0.262
Compound_71	CCCCCCCCCCCC[N+](CCO)(CCO)CCO	0.544	0.304	0.097	0.574	0.063	0.723	0.727	0.374	0.95	0.008	0.208
Compound_72	CCCCCCCCCCCC[N+]	0.321	0.055	0.197	0.622	0.031	0.069	0.003	0.949	0.996	0.972	0.366
Compound_73	CCCCCCCCCCCC[N+]1(C)CCCC1=NCCO	0.217	0.417	0.053	0.634	0.034	0.647	0.787	0.55	0.843	0.037	0.236
Compound_74	CCCCCCCCCCCC[N+]1(C)CCCC1=NCCc1ccccc1	0.144	0.587	0.068	0.624	0.011	0.647	0.952	0.363	0.907	0.014	0.149
Compound_75	CCCCCCCCCCCC[N+]1(C)CCCC1=Nc1ccc(cc1)O	0.417	0.442	0.157	0.686	0.584	0.741	0.247	0.559	0.921	0.048	0.31
Compound_76	CCCCCCCCCCCC[N+]1CCCCC1	0.321	0.274	0.054	0.105	0.018	0.292	0.226	0.775	0.574	0.551	0.047
Compound_77	CCCCCCCCCCCC[N+]C	0.236	0.097	0.047	0.604	0.027	0.062	0.002	0.697	0.745	0.896	0.314
Compound_78	CCCCCCCCCCCC[N+]CC(O)C	0.059	0.144	0.048	0.564	0.021	0.073	0.002	0.206	0.351	0.724	0.104
Compound_79	CCCCCCCCCCCC[NH+](CCO)CCO	0.06	0.121	0.103	0.432	0.038	0.245	0.059	0.293	0.693	0.178	0.237
Compound_80	CCCCCCCCCCCC[NH2+]CCO	0.049	0.127	0.103	0.417	0.022	0.114	0.002	0.345	0.297	0.744	0.141
Compound_81	CCCCCCCCCCCC[n+]1ccc(c2c1cccc2)C	0.795	0.55	0.467	0.728	0.143	0.718	0.027	0.997	0.997	0.526	0.522
Compound_82	CCCCCCCCCCCC[n+]1ccc(cc1)C	0.872	0.478	0.398	0.639	0.038	0.915	0.206	0.987	0.801	0.612	0.16
Compound_83	CCCCCCCCCCCC[n+]1cccc(c1)CO	0.505	0.43	0.172	0.664	0.018	0.685	0.06	0.737	0.685	0.436	0.266
Compound_84	CCCCCCCCCCCCc1cc[n+](cc1)C	0.539	0.422	0.318	0.572	0.035	0.894	0.15	0.98	0.801	0.786	0.197
Compound_85	CCCCCCCCCCCCc1cc[n+](cc1)C1OC(CO)C(C(C1O)O)O	0.609	0.516	0.031	0.501	0.019	0.439	0.002	0.881	0.566	0.181	0.605
Compound_86	CCCCCCCCCCCCc1cc[nH+]cc1	0.53	0.301	0.343	0.542	0.125	0.695	0.008	0.973	0.969	0.939	0.328
Compound_87	CCCCCCCCCCC[n+]1ccccc1	0.952	0.599	0.433	0.69	0.069	0.743	0.815	0.997	1.0	0.617	0.195
Compound_88	CCCCCCCCCCCc1cc[nH+]cc1	0.53	0.301	0.343	0.542	0.125	0.695	0.008	0.973	0.969	0.939	0.328
Compound_89	CCCCCCCCCCNC(=O)CC[N+](CCC(=O)NCCCCCCCCCC)(C)C	0.244	0.275	0.006	0.347	0.014	0.183	0.29	0.027	0.465	0.009	0.26
Compound_90	CCCCCCCCCCOC(=O)CC[N+](CCC(=O)OCCCCCCCCCC)(C)C	0.26	0.304	0.031	0.772	0.071	0.278	0.879	0.146	0.43	0.024	0.342
Compound_91	CCCCCCCCCCOC(=O)C[N+](CCCN=Cc1ccccc1O)(C)C	0.454	0.506	0.035	0.733	0.311	0.153	0.152	0.256	0.372	0.003	0.147
Compound_92	CCCCCCCCCCOC(=O)C[N+](CCOCCO)(C)C	0.132	0.18	0.005	0.728	0.253	0.148	0.625	0.224	0.339	0.004	0.147
Compound_93	CCCCCCCCCCOCC[N+](C)(C)C	0.334	0.45	0.02	0.63	0.042	0.14	0.078	0.378	0.318	0.041	0.217
Compound_94	CCCCCCCCCCOCCOCC[N+]1CCCCC1	0.126	0.296	0.042	0.129	0.031	0.131	0.193	0.393	0.425	0.337	0.055
Compound_95	CCCCCCCCCCOCC[N+]1CCCCC1	0.071	0.247	0.042	0.129	0.015	0.084	0.238	0.482	0.415	0.848	0.061
Compound_96	CCCCCCCCCCOc1ccc(cc1)C[n+]1ccn(c1)C	0.381	0.615	0.196	0.687	0.021	0.802	0.019	0.856	0.433	0.838	0.524
Compound_97	CCCCCCCCCC[N+](CCC/N=C/c1ccc(c(c1)OC)OC)(C)C	0.434	0.506	0.068	0.625	0.038	0.665	0.043	0.11	0.594	0.035	0.185
Compound_98	CCCCCCCCCC[N+](CCCN=Cc1ccccc1)(C)C	0.659	0.649	0.043	0.603	0.018	0.689	0.793	0.173	0.684	0.025	0.116
Compound_99	CCCCCCCCCC[N+](CCN(CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)CCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)(C)C	0.137	0.198	0.001	0.253	0.064	0.302	0.047	0.027	0.387	0.005	0.265
Compound_100	CCCCCCCCCC[N+](CCN(CCC(=O)OC)CCC(=O)OC)(C)C	0.358	0.286	0.004	0.264	0.053	0.292	0.258	0.084	0.412	0.02	0.353