Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	ClCCCl	0.896	0.063	0.433	0.611	0.316	0.124	0.952	0.983	0.978	0.998	0.933
Compound_2	OC(=O)CCCl	0.552	0.045	0.081	0.433	0.304	0.038	0.99	0.957	0.511	0.027	0.624
Compound_3	NCCCCCCN	0.123	0.035	0.057	0.386	0.015	0.035	0.001	0.004	0.456	0.103	0.259
Compound_4	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_5	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_6	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_7	NNC(=O)CCCCC(=O)NN	0.076	0.08	0.65	0.424	0.058	0.196	0.095	0.188	0.413	0.026	0.409
Compound_8	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_9	BrCCCCCBr	0.902	0.055	0.313	0.647	0.176	0.06	0.992	0.966	0.78	1.0	0.952
Compound_10	BrCCCCBr	0.892	0.058	0.292	0.624	0.172	0.056	0.992	0.953	0.779	1.0	0.953
Compound_11	O=CCCCC=O	0.824	0.093	0.273	0.473	0.034	0.382	0.991	0.957	0.777	0.724	0.918
Compound_12	N#CCCC(C#N)(CBr)Br	0.919	0.201	0.152	0.664	0.351	0.161	0.975	0.925	0.658	0.972	0.969
Compound_13	OC(=O)CCC(=O)O	0.35	0.024	0.047	0.193	0.067	0.02	0.302	0.199	0.557	0.002	0.105
Compound_14	N#CCCC#N	0.9	0.245	0.168	0.507	0.181	0.037	0.954	0.946	0.745	0.968	0.892
Compound_15	ClCCBr	0.935	0.063	0.433	0.611	0.27	0.059	0.973	0.983	0.907	0.999	0.96
Compound_16	BrCCCBr	0.873	0.057	0.292	0.616	0.182	0.061	0.992	0.953	0.786	0.999	0.952
Compound_17	BrCCBr	0.904	0.057	0.433	0.611	0.116	0.06	0.888	0.983	0.788	0.999	0.952
Compound_18	OCC1OC(O)C(C([C@@H]1O[C@@H]1OC(CO)C(C(C1O)O)O)O)O	0.461	0.375	0.01	0.473	0.139	0.457	0.054	0.075	0.462	0.55	0.091
Compound_19	ClCC=O	0.911	0.103	0.407	0.6	0.244	0.561	0.983	1.0	0.989	0.995	0.965
Compound_20	OCC=CCO	0.768	0.203	0.133	0.544	0.365	0.064	0.976	0.942	0.659	0.511	0.858
Compound_21	OCC(CO)Cl	0.766	0.131	0.16	0.595	0.057	0.035	0.707	0.894	0.552	0.214	0.822
Compound_22	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_23	OCC(N(=O)=O)(CO)CO	0.471	0.118	0.127	0.431	0.028	0.178	0.02	0.971	0.426	0.012	0.536
Compound_24	OCC(N(=O)=O)(CO)Br	0.426	0.128	0.099	0.598	0.196	0.098	0.105	0.967	0.568	0.049	0.611
Compound_25	ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl	0.946	0.544	0.577	0.67	0.371	0.299	0.996	1.0	0.691	0.975	0.815
Compound_26	OCC(CCl)O	0.757	0.119	0.075	0.5	0.097	0.076	0.962	0.285	0.357	0.204	0.635
Compound_27	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_28	BrCC(COP(=O)(OCC(CBr)Br)OCC(CBr)Br)Br	0.864	0.28	0.73	0.684	0.291	0.499	0.996	0.999	0.484	0.998	0.869
Compound_29	OCC(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.976	0.071	0.346	0.606	0.473	0.147	0.988	0.794	0.214	0.303	0.966
Compound_30	OC(=O)C(CBr)Br	0.48	0.031	0.036	0.551	0.7	0.098	0.962	0.998	0.153	0.209	0.797
Compound_31	OC(=O)CNCP(=O)(O)O	0.04	0.1	0.003	0.134	0.243	0.014	0.0	0.004	0.071	0.005	0.179
Compound_32	OC(=O)CF	0.534	0.024	0.051	0.438	0.075	0.018	0.299	0.998	0.476	0.035	0.666
Compound_33	OC(=O)C(Br)Cl	0.67	0.033	0.047	0.438	0.566	0.126	0.959	0.998	0.759	0.63	0.962
Compound_34	ClCC(=O)CCl	0.952	0.091	0.44	0.648	0.524	0.241	0.992	0.999	0.95	0.997	0.995
Compound_35	ClCC(=O)C(Cl)Cl	0.962	0.065	0.44	0.598	0.358	0.898	0.987	0.999	0.861	0.995	0.993
Compound_36	ClCC#N	0.953	0.204	0.273	0.649	0.223	0.094	0.879	0.999	0.988	0.976	0.94
Compound_37	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_38	OCC#CCO	0.824	0.23	0.275	0.473	0.05	0.483	0.942	0.715	0.482	0.352	0.727
Compound_39	NNC(=S)NN	0.534	0.111	0.871	0.356	0.487	0.169	0.032	0.537	0.968	0.914	0.303
Compound_40	NNC(=S)N	0.515	0.093	0.883	0.363	0.477	0.159	0.167	0.259	0.968	0.928	0.297
Compound_41	NC(=S)N	0.476	0.099	0.4	0.46	0.463	0.039	0.123	0.727	0.979	0.968	0.519
Compound_42	O=CC=O	0.832	0.173	0.407	0.465	0.049	0.71	0.895	0.964	0.713	0.908	0.92
Compound_43	O=CC(Br)(Br)Br	0.882	0.076	0.407	0.642	0.483	0.425	0.968	0.992	0.95	1.0	0.98
Compound_44	O=C/C(=C(\C(=O)O)/Cl)/Cl	0.793	0.133	0.039	0.392	0.282	0.329	0.999	0.999	0.95	0.869	0.974
Compound_45	NC(=O)NNC(=O)N	0.514	0.112	0.047	0.244	0.334	0.073	0.004	0.029	0.592	0.111	0.243
Compound_46	NC(=O)NC(=O)N	0.352	0.106	0.026	0.228	0.374	0.033	0.018	0.022	0.587	0.06	0.341
Compound_47	[NH4+]	0.856	0.149	0.808	0.474	0.598	0.032	0.28	0.483	0.966	0.998	0.865
Compound_48	NC(=O)/N=N/C(=O)N	0.586	0.113	0.087	0.359	0.356	0.027	0.004	0.807	0.814	0.083	0.449
Compound_49	O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.936	0.089	0.592	0.651	0.602	0.858	0.987	0.987	0.162	0.999	0.989
Compound_50	OC(=O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.887	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_51	OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.887	0.014	0.248	0.812	0.454	0.036	0.99	0.873	0.088	0.354	0.918
Compound_52	OC(=O)C(=O)O	0.552	0.056	0.387	0.266	0.122	0.035	0.016	0.555	0.113	0.031	0.645
Compound_53	OC(=O)/C=C\C(=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_54	OC(=O)/C=C/C(=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_55	N#C/C=C/C#N	0.965	0.325	0.395	0.6	0.365	0.031	0.995	0.99	0.971	0.994	0.905
Compound_56	IC(=C(I)I)I	0.899	0.566	0.433	0.535	0.377	0.898	0.86	0.991	0.772	0.999	0.789
Compound_57	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O	0.544	0.155	0.023	0.476	0.035	0.338	0.016	0.526	0.462	0.128	0.008
Compound_58	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO	0.376	0.425	0.016	0.341	0.872	0.708	0.228	0.031	0.34	0.708	0.211
Compound_59	ClC/C=C\Cl	0.921	0.06	0.63	0.64	0.649	0.054	0.995	0.993	1.002	0.998	0.933
Compound_60	ClC/C=C/CCl	0.919	0.094	0.63	0.676	0.543	0.029	0.997	0.993	1.002	1.0	0.937
Compound_61	N#CN=C(N)N	0.435	0.198	0.274	0.444	0.384	0.028	0.002	0.426	0.796	0.307	0.306
Compound_62	N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl	0.948	0.494	0.364	0.703	0.859	0.315	0.967	0.999	0.652	0.972	0.987
Compound_63	N#Cc1nc(Cl)c(c(c1Cl)Cl)Cl	0.757	0.322	0.939	0.621	0.905	0.898	0.994	0.966	0.95	0.948	0.809
Compound_64	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl	0.925	0.165	0.605	0.63	0.905	0.599	0.994	0.957	0.95	0.994	0.918
Compound_65	ClC(C#N)Cl	0.963	0.196	0.273	0.597	0.246	0.422	0.806	0.999	0.816	0.997	0.975
Compound_66	N#CC(C(=O)N)(Br)Br	0.339	0.139	0.063	0.385	0.659	0.207	0.67	0.643	0.579	0.694	0.801
Compound_67	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_68	C#N	0.918	0.267	0.407	0.5	0.546	0.144	0.208	0.964	0.939	0.998	0.893
Compound_69	OCC#C	0.82	0.2	0.092	0.399	0.058	0.144	0.885	0.705	0.482	0.537	0.764
Compound_70	C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.765	0.673	0.909	0.703	0.227	0.655	0.981	0.987	0.427	0.472	0.268
Compound_71	Brc1ccccc1	0.99	0.152	0.84	0.59	0.199	0.175	0.999	0.622	0.982	0.998	0.236
Compound_72	Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.922	0.704	0.89	0.656	0.656	0.652	0.999	0.653	0.384	0.999	0.995
Compound_73	Br[Hg]Br	0.958	0.244	0.518	0.607	0.912	0.486	0.888	0.983	0.992	1.0	0.874
Compound_74	OB(O)O	0.855	0.107	0.135	0.482	0.806	0.707	0.456	0.366	0.901	0.837	0.767
Compound_75	O=[BH]O[BH]=O	0.803	0.188	0.135	0.482	0.796	0.706	0.74	0.366	0.953	0.994	0.649
Compound_76	CN(C(=S)[S-])C	0.433	0.103	0.272	0.568	0.113	0.898	0.306	0.972	0.964	0.999	0.821
Compound_77	[Zn]	0.955	0.229	0.433	0.496	0.776	0.602	0.686	0.897	0.972	1.0	0.895
Compound_78	[W]	0.954	0.116	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.691
Compound_79	[Se]	0.916	0.23	0.433	0.496	0.644	0.546	0.686	0.897	0.972	1.0	0.685
Compound_80	[O-]C(=O)C	0.769	0.059	0.129	0.298	0.033	0.008	0.9	0.891	0.776	0.922	0.889
Compound_81	[O-]N(=O)=O	0.918	0.102	0.719	0.499	0.597	0.091	0.523	0.969	0.922	0.998	0.681
Compound_82	[Pb]	0.958	0.23	0.433	0.496	0.735	0.676	0.686	0.897	0.972	1.0	0.685
Compound_83	[O-][Cl](=O)(=O)=O	0.911	0.243	0.732	0.561	0.696	0.063	0.679	0.855	0.924	0.988	0.748
Compound_84	[O-][V](=O)([O-])[O-]	0.92	0.148	0.615	0.547	0.652	0.06	0.442	0.989	0.914	0.998	0.901
Compound_85	O=[O]=O	0.918	0.195	0.615	0.547	0.627	0.156	0.74	0.989	0.948	0.999	0.913
Compound_86	O=N(=O)c1ccc(c(c1)N(=O)=O)F	0.996	0.425	0.931	0.66	0.14	0.222	0.997	0.986	0.748	0.999	0.888
Compound_87	[O-][As](=O)([O-])[O-]	0.844	0.245	0.615	0.547	0.698	0.405	0.442	0.989	0.914	0.998	0.828
Compound_88	[O-][As]([O-])[O-]	0.849	0.235	0.355	0.566	0.696	0.395	0.74	0.965	0.914	0.999	0.828
Compound_89	[O-2]	0.916	0.151	0.433	0.496	0.605	0.049	0.686	0.897	0.948	0.999	0.943
Compound_90	[O-2]	0.916	0.151	0.433	0.496	0.605	0.049	0.686	0.897	0.948	0.999	0.943
Compound_91	[O-2]	0.916	0.151	0.433	0.496	0.605	0.049	0.686	0.897	0.948	0.999	0.943
Compound_92	[O-2]	0.916	0.151	0.433	0.496	0.605	0.049	0.686	0.897	0.948	0.999	0.943
Compound_93	[O-]S(=O)(=O)[O-]	0.889	0.122	0.395	0.359	0.537	0.09	0.561	0.841	0.583	0.997	0.226
Compound_94	[Ni]	0.954	0.116	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.616
Compound_95	[O-][As](=O)(O)O	0.771	0.186	0.054	0.355	0.71	0.412	0.131	0.026	0.854	0.636	0.78
Compound_96	CC[Hg]Sc1ccccc1C(=O)[O-]	0.952	0.441	0.692	0.412	0.727	0.798	0.985	0.932	0.576	0.967	0.902
Compound_97	[O-][Se](=O)[O-]	0.859	0.235	0.446	0.569	0.648	0.55	0.74	0.988	0.914	0.999	0.828
Compound_98	[O-]N(=O)=O	0.918	0.102	0.719	0.499	0.597	0.091	0.523	0.969	0.922	0.998	0.681
Compound_99	[N]=O	0.889	0.207	0.407	0.494	0.568	0.062	0.28	0.904	0.947	0.999	0.809
Compound_100	[Mn]	0.954	0.116	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.691