Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC(C#C)(C=C)O	0.862	0.2	0.253	0.552	0.249	0.15	0.659	0.953	0.549	0.951	0.745
Compound_2	COc1cc(cc(c1O)OC)C(=O)O	0.497	0.146	0.13	0.34	0.737	0.059	0.726	0.079	0.387	0.257	0.128
Compound_3	CCNc1nc(Cl)nc(n1)N(CC)CC	0.261	0.381	0.143	0.414	0.032	0.034	0.0	0.191	0.755	0.429	0.047
Compound_4	CON=C1COc2c1cccc2	0.288	0.477	0.861	0.678	0.145	0.66	0.785	0.738	0.267	0.87	0.932
Compound_5	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)C(C)C)CCCCN)C(C)C)CCCNC(=N)N)CCCNC(=N)N)CCCCN)CCCCN)C(C)C)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(CO)N)Cc1ccc(cc1)O)CO)CCSC)CCC(=O)O)Cc1c[nH]cn1)Cc1ccccc1)CCCNC(=N)N	0.485	0.558	0.056	0.338	0.73	0.653	0.933	0.58	0.405	0.39	0.482
Compound_6	CN(CCS(=O)(=O)c1ccc(cc1)C1(CCN=N1)c1ccc(cc1)Cl)C	0.164	0.501	0.073	0.139	0.583	0.651	0.402	0.102	0.27	0.117	0.352
Compound_7	Oc1cccc(c1C)O	0.877	0.236	0.828	0.653	0.224	0.057	0.204	0.972	0.859	0.841	0.214
Compound_8	Cc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1)C)C(=O)C	0.685	0.686	0.999	0.73	0.89	0.87	0.915	0.661	0.503	0.993	0.692
Compound_9	CCOCCCC(OCCOCC(CO)C)C	0.881	0.168	0.038	0.543	0.074	0.103	0.355	0.075	0.275	0.901	0.674
Compound_10	Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O	0.338	0.224	0.167	0.216	0.393	0.617	0.386	0.024	0.328	0.003	0.47
Compound_11	Brc1ccc(c(c1)Br)NC(=O)c1cc(Br)cc(c1O)Br	0.936	0.722	0.948	0.746	0.591	0.653	0.863	0.987	0.365	0.987	0.918
Compound_12	C=COC1CCCCC1	0.855	0.255	0.149	0.481	0.168	0.183	0.998	0.979	0.556	0.999	0.628
Compound_13	CC(CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C)C	0.848	0.002	0.658	0.693	0.093	0.053	0.996	0.551	0.289	0.99	0.859
Compound_14	CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC	0.946	0.041	0.149	0.628	0.293	0.219	0.998	0.823	0.862	0.996	0.494
Compound_15	NCCO	0.042	0.071	0.016	0.276	0.011	0.011	0.001	0.021	0.048	0.003	0.288
Compound_16	COC(=O)c1ccc(c(c1)N(=O)=O)C(=O)OC	0.849	0.33	0.86	0.644	0.202	0.366	0.976	0.358	0.478	0.861	0.82
Compound_17	Clc1c(Cl)c(Cl)c(c(c1Cl)S(=O)(=O)O)Cl	0.668	0.455	0.936	0.428	0.699	0.711	0.982	0.649	0.433	0.966	0.056
Compound_18	CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C	0.801	0.267	0.884	0.722	0.801	0.098	0.978	0.957	0.354	0.995	0.864
Compound_19	O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl	0.174	0.559	0.671	0.324	0.527	0.689	0.321	0.899	0.469	0.501	0.34
Compound_20	CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C	0.714	0.719	0.05	0.556	0.533	0.148	0.956	0.657	0.409	0.9	0.918
Compound_21	BrC(I)I	0.899	0.211	0.324	0.575	0.69	0.357	0.888	0.983	0.762	1.0	0.826
Compound_22	Clc1ncc(c(n1)Cl)C(F)(F)F	0.735	0.37	0.642	0.632	0.229	0.228	0.845	0.704	0.873	0.927	0.341
Compound_23	Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl	0.462	0.737	0.537	0.574	0.191	0.637	0.614	0.29	0.561	0.117	0.198
Compound_24	CC(=O)S	0.792	0.187	0.045	0.239	0.056	0.049	0.936	0.015	0.847	0.997	0.87
Compound_25	NCCC(c1ccccc1)c1ccccc1	0.165	0.406	0.088	0.348	0.056	0.43	0.026	0.004	0.25	0.061	0.118
Compound_26	OC(=O)c1c(I)c(N)c(c(c1I)N)I	0.303	0.447	0.441	0.344	0.375	0.213	0.404	0.084	0.253	0.042	0.367
Compound_27	CC(N=C(c1ccccc1N)O)C	0.359	0.378	0.357	0.327	0.074	0.082	0.039	0.013	0.609	0.032	0.339
Compound_28	Oc1nc(nc(n1)N1CCOCC1)N1CCOCC1	0.561	0.426	0.099	0.386	0.384	0.566	0.004	0.295	0.644	0.144	0.404
Compound_29	O=Cc1c[nH]c(c1)c1ccccc1F	0.588	0.451	0.593	0.641	0.323	0.643	0.014	0.156	0.898	0.101	0.61
Compound_30	COC(c1ccccc1)CN1CCN(CC1)CC(C(c1ccccc1)OC)O	0.014	0.455	0.074	0.103	0.046	0.225	0.001	0.073	0.099	0.001	0.055
Compound_31	CCCC#N	0.928	0.158	0.165	0.545	0.154	0.029	0.963	0.92	0.763	0.913	0.849
Compound_32	CC(CC(=O)OCC(COC(=O)CC(S)C)(COC(=O)CC(S)C)COC(=O)CC(S)C)S	0.46	0.045	0.051	0.676	0.525	0.708	0.99	0.692	0.584	0.833	0.783
Compound_33	CCNC(C(=O)c1ccccc1)C	0.045	0.145	0.052	0.204	0.004	0.053	0.002	0.047	0.192	0.466	0.088
Compound_34	Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)Br)Cl	0.965	0.512	0.953	0.548	0.699	0.652	0.961	0.948	0.84	0.992	0.991
Compound_35	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)O)C	0.09	0.719	0.036	0.057	0.586	0.661	0.011	0.048	0.127	0.19	0.158
Compound_36	OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O	0.479	0.524	0.064	0.532	0.866	0.907	0.696	0.055	0.312	0.313	0.579
Compound_37	CC(=O)NNC(=O)C	0.316	0.085	0.707	0.418	0.057	0.077	0.058	0.252	0.606	0.727	0.186
Compound_38	CNC(=O)c1nccc(c1)Oc1ccc(c(c1)F)N	0.449	0.588	0.897	0.409	0.38	0.563	0.008	0.888	0.677	0.393	0.772
Compound_39	OC(C(=O)C(C)(C)C)Cc1ccc(cc1)Cl	0.431	0.219	0.55	0.669	0.221	0.499	0.809	0.539	0.161	0.135	0.342
Compound_40	CCC(=O)[C@@]1(C)[C@H](C)CC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)C=C[C@]12C	0.942	1.0	0.292	0.938	0.913	0.981	0.049	0.94	0.058	0.987	0.338
Compound_41	CC(=CCCC(C1CCC2(C1(C)CCC1=C2CCC2C1(C)CCC(C2(C)C)O)C)C)C	0.968	0.96	0.028	0.677	0.891	0.879	0.008	0.92	0.397	0.992	0.584
Compound_42	CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.39	0.619	0.086	0.663	0.014	0.883	0.917	0.667	0.95	0.023	0.085
Compound_43	OC[C@@H]1O[C@@H](C[C@H]1O)n1cc(C)c(=O)[nH]c1=O	0.548	0.173	0.002	0.223	0.059	0.059	0.024	0.004	0.072	0.028	0.829
Compound_44	CC(=CCCC(=CCOC(=O)C)C)CCC=C(C)C	0.85	0.042	0.711	0.574	0.515	0.093	0.997	0.984	0.91	0.999	0.935
Compound_45	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	0.21	0.247	0.14	0.371	0.217	0.087	0.004	0.976	0.263	0.053	0.308
Compound_46	CCOC(=O)CCN(C(=O)c1ccc(c(c1)N)NC)c1ccccn1	0.236	0.663	0.505	0.567	0.084	0.63	0.115	0.643	0.318	0.042	0.516
Compound_47	CC(CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C)C	0.848	0.002	0.658	0.693	0.156	0.064	0.996	0.551	0.289	0.99	0.859
Compound_48	COCCOc1c(OC)cc(cc1OC)Cc1cnc(nc1N)N	0.039	0.491	0.338	0.439	0.275	0.206	0.154	0.161	0.857	0.011	0.76
Compound_49	O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C	0.698	0.521	0.366	0.654	0.973	0.991	0.828	0.234	0.793	0.746	0.559
Compound_50	S=c1[nH]c2c([nH]1)cccc2C	0.588	0.523	0.799	0.414	0.027	0.23	0.621	0.035	0.967	0.926	0.835
Compound_51	CCCCCCCCCCC(COC(=O)CCCCCCCCCCCCCCC(C)C)CCCCCCCC	0.871	0.012	0.57	0.702	0.151	0.063	0.998	0.398	0.129	0.996	0.89
Compound_52	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_53	CCCCCCCCOc1ccccc1C(=O)Cl	0.863	0.369	0.66	0.711	0.316	0.245	0.699	0.97	0.858	0.999	0.986
Compound_54	NCC(=O)CCC(=O)O	0.013	0.088	0.025	0.089	0.031	0.017	0.001	0.005	0.185	0.001	0.017
Compound_55	CCN(C(=O)N[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC	0.505	0.559	0.288	0.239	0.352	0.708	0.968	0.164	0.317	0.426	0.257
Compound_56	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.95	1.0	0.191	0.993	0.806	0.912	0.033	0.008	0.082	0.018	0.06
Compound_57	OCC1OC(CC1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F	0.698	0.24	0.001	0.365	0.376	0.109	0.958	0.072	0.055	0.031	0.918
Compound_58	NCCON=C(c1ccc(cc1)C(F)(F)F)CCCCOC	0.451	0.728	0.192	0.524	0.187	0.361	0.272	0.544	0.29	0.001	0.39
Compound_59	Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl	0.982	0.396	0.952	0.729	0.819	0.744	0.989	0.288	0.972	0.986	0.648
Compound_60	CS(=O)C	0.749	0.074	0.435	0.504	0.134	0.067	0.963	0.4	0.769	1.0	0.669
Compound_61	ClC(C(=O)C(Cl)Cl)Cl	0.962	0.093	0.44	0.594	0.58	0.951	0.987	0.999	0.774	1.0	0.986
Compound_62	Nc1cc(Cl)c(c(c1)Cl)N	0.92	0.308	0.945	0.614	0.221	0.298	0.994	0.941	0.97	0.972	0.649
Compound_63	CCCCCCCCCCCCCCCCCCO	0.928	0.03	0.113	0.556	0.093	0.229	0.987	0.494	0.204	0.901	0.571
Compound_64	C[C@H]([C@@H](C(=O)O)N)O	0.012	0.118	0.004	0.106	0.027	0.002	0.001	0.009	0.054	0.007	0.106
Compound_65	Clc1cc(Cl)c(cc1c1ccc(c(c1)Cl)Cl)Cl	0.989	0.389	0.97	0.805	0.806	0.76	0.991	0.852	0.728	0.995	0.816
Compound_66	O=C(OC(C)(C)C)CN1C(=O)C(N)CCc2c1cccc2	0.604	0.614	0.081	0.442	0.388	0.1	0.019	0.342	0.344	0.056	0.125
Compound_67	O=C(N(CCCCCCCCCCN(C(=O)Oc1cccc(c1)[N+](C)(C)C)C)C)Oc1cccc(c1)[N+](C)(C)C	0.294	0.741	0.064	0.549	0.665	0.894	0.128	0.194	0.127	0.059	0.321
Compound_68	O=C(C1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1)OCOC(=O)C(C)(C)C	0.053	0.516	0.003	0.331	0.561	0.318	0.067	0.673	0.38	0.886	0.312
Compound_69	OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl	0.952	0.599	0.253	0.308	0.311	0.668	0.968	0.079	0.36	0.158	0.074
Compound_70	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1cc(ccc1C(=O)O)CNS(=O)(=O)C	0.323	0.438	0.29	0.248	0.37	0.755	0.142	0.319	0.396	0.335	0.303
Compound_71	O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O	0.231	0.314	0.257	0.478	0.193	0.151	0.002	0.93	0.777	0.877	0.546
Compound_72	OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O	0.851	0.436	0.962	0.441	0.543	0.6	0.827	0.872	0.454	0.885	0.115
Compound_73	c1ccc2c(c1)N(CC1CN3CCC1CC3)c1c(S2)cccc1	0.04	0.533	0.161	0.337	0.901	0.303	0.039	0.195	0.125	0.4	0.087
Compound_74	CCOCOC1CCCCCCCCCCC1	0.951	0.211	0.359	0.455	0.072	0.068	0.997	0.803	0.251	0.998	0.509
Compound_75	OC(COc1cc(C)ccc1Cl)CNC(C)(C)C	0.008	0.393	0.272	0.248	0.307	0.182	0.007	0.004	0.354	0.034	0.114
Compound_76	CCCCCCCCCCCCCC=CCCCCCCCC	0.999	0.053	0.331	0.625	0.5	0.167	1.0	0.952	1.013	1.0	0.845
Compound_77	OCCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O	0.744	0.464	0.104	0.591	0.94	0.625	0.137	0.151	0.381	0.452	0.378
Compound_78	CCC(NC1CCC(CC1)CC1CCC(CC1)NC(CC)C)C	0.313	0.22	0.188	0.232	0.077	0.652	0.231	0.088	0.68	0.983	0.207
Compound_79	O=C(N1CCc2c(C1c1ccccc1)cccc2)OC1CN2CCC1CC2	0.272	0.598	0.25	0.115	0.13	0.523	0.214	0.248	0.202	0.038	0.119
Compound_80	COC(=O)CS	0.68	0.068	0.073	0.478	0.084	0.068	0.974	0.612	0.655	0.347	0.879