Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	N=C1N=C(c2c1cccc2)N	0.755	0.733	0.481	0.557	0.01	0.213	0.153	0.802	0.877	0.347	0.762
Compound_2	OCc1c[nH]c2c1cccc2	0.205	0.429	0.94	0.513	0.252	0.647	0.004	0.607	0.589	0.056	0.786
Compound_3	OC(=O)Cc1c[nH]c2c1cccc2	0.065	0.296	0.708	0.325	0.206	0.626	0.104	0.204	0.386	0.004	0.185
Compound_4	n1ccc(cc1)c1c[nH]c2c1cccc2	0.677	0.724	0.99	0.486	0.269	0.702	0.009	0.296	0.928	0.785	0.956
Compound_5	O=Cc1c2ccccc2c(c2c1cccc2)Cl	0.965	0.593	0.816	0.663	0.809	0.802	0.999	0.974	0.686	0.999	0.991
Compound_6	Brc1c2ccccc2c(c2c1cccc2)Br	0.997	0.567	0.973	0.648	0.541	0.654	0.999	0.956	0.949	1.0	0.918
Compound_7	c1ccc(cc1)Sc1ccccc1	0.743	0.56	0.922	0.59	0.583	0.668	0.997	0.771	0.869	0.999	0.821
Compound_8	O=S(=O)(c1ccccc1)c1ccccc1	0.767	0.61	0.533	0.588	0.358	0.577	0.983	0.187	0.763	0.991	0.259
Compound_9	Sc1ccccc1	0.931	0.298	0.863	0.611	0.117	0.231	0.998	0.173	0.972	0.999	0.44
Compound_10	c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1	0.952	0.635	0.741	0.663	0.924	0.098	0.999	0.652	0.969	0.99	0.677
Compound_11	OP(=O)(Oc1ccccc1)Oc1ccccc1	0.903	0.631	0.646	0.389	0.548	0.042	0.995	0.003	0.762	0.578	0.607
Compound_12	C(Oc1ccccc1)COc1ccccc1	0.381	0.592	0.833	0.68	0.654	0.531	0.996	0.78	0.848	0.89	0.823
Compound_13	OCCOc1ccccc1	0.375	0.097	0.476	0.566	0.329	0.098	0.894	0.37	0.261	0.205	0.189
Compound_14	c1ccc(cc1)Oc1ccccc1	0.946	0.752	0.922	0.59	0.5	0.511	0.996	0.771	0.969	0.993	0.921
Compound_15	OC(=O)c1cccc(c1)Oc1ccccc1	0.451	0.711	0.599	0.417	0.667	0.451	0.994	0.521	0.363	0.106	0.551
Compound_16	Clc1ccc(cc1)Oc1ccccc1	0.945	0.783	0.861	0.69	0.476	0.698	0.824	0.873	0.735	0.997	0.982
Compound_17	Brc1ccc(cc1)Oc1ccccc1	0.981	0.765	0.861	0.69	0.624	0.639	0.997	0.873	0.687	0.997	0.981
Compound_18	O=C(c1ccccc1O)Oc1ccccc1	0.822	0.736	0.253	0.746	0.633	0.098	0.957	0.072	0.282	0.452	0.584
Compound_19	Oc1ccccc1	0.919	0.132	0.863	0.611	0.18	0.041	0.963	0.173	0.915	0.632	0.276
Compound_20	ONc1ccccc1	0.961	0.495	0.926	0.66	0.115	0.79	0.982	0.845	0.879	0.972	0.513
Compound_21	NC(=O)NNc1ccccc1	0.597	0.367	0.79	0.328	0.093	0.098	0.883	0.045	0.521	0.071	0.235
Compound_22	NNc1ccccc1	0.779	0.404	0.926	0.66	0.168	0.685	0.984	0.845	0.829	0.834	0.313
Compound_23	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_24	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_25	O=CNc1ccccc1	0.9	0.363	0.969	0.792	0.044	0.208	0.187	0.945	0.861	0.971	0.671
Compound_26	NC(=S)Nc1ccccc1	0.809	0.27	0.662	0.433	0.079	0.683	0.934	0.681	0.965	0.958	0.442
Compound_27	O=C(Nc1cnns1)Nc1ccccc1	0.628	0.465	0.965	0.676	0.267	0.898	0.02	0.589	0.794	0.311	0.346
Compound_28	ClCC(=O)Nc1ccccc1	0.926	0.298	0.972	0.795	0.919	0.145	0.998	0.998	0.669	0.941	0.906
Compound_29	ONC(=O)CCCCCCC(=O)Nc1ccccc1	0.691	0.748	0.973	0.586	0.22	0.797	0.537	0.921	0.95	0.326	0.918
Compound_30	NC(=Nc1ccccc1)Nc1ccccc1	0.521	0.764	0.71	0.468	0.454	0.89	0.826	0.811	0.764	0.861	0.487
Compound_31	O=C1C=CC(=O)N1c1ccccc1	0.727	0.52	0.714	0.624	0.198	0.226	0.848	0.332	0.572	0.957	0.487
Compound_32	c1ccc(cc1)N=Nc1ccccc1	0.995	0.825	0.984	0.687	0.598	0.904	0.999	0.936	0.973	0.994	0.906
Compound_33	S=C=Nc1ccccc1	0.906	0.401	0.899	0.622	0.111	0.673	0.999	0.939	0.914	0.999	0.96
Compound_34	O=N(=Nc1ccccc1)c1ccccc1	0.986	0.355	0.904	0.62	0.591	0.898	0.999	0.989	0.966	0.998	0.87
Compound_35	SCc1ccccc1	0.778	0.175	0.656	0.525	0.091	0.247	0.999	0.569	0.891	0.988	0.613
Compound_36	O=C(c1ccccc1O)OCc1ccccc1	0.564	0.68	0.597	0.629	0.646	0.512	0.979	0.193	0.205	0.23	0.657
Compound_37	O=C(c1ccccc1)OCc1ccccc1	0.658	0.693	0.88	0.613	0.194	0.755	0.998	0.087	0.821	0.663	0.888
Compound_38	O=C(/C=C/c1ccccc1)OCc1ccccc1	0.874	0.747	0.82	0.721	0.476	0.826	0.999	0.982	0.263	0.927	0.919
Compound_39	OCc1ccccc1	0.526	0.094	0.656	0.525	0.022	0.06	0.963	0.569	0.581	0.221	0.46
Compound_40	c1ccc(cc1)CNc1ncnc2c1[nH]cn2	0.324	0.677	0.908	0.37	0.396	0.898	0.008	0.098	0.599	0.072	0.583
Compound_41	S=C=NCc1ccccc1	0.623	0.249	0.741	0.557	0.012	0.832	0.966	0.474	0.819	0.988	0.918
Compound_42	NCc1ccccc1	0.487	0.124	0.493	0.491	0.004	0.122	0.016	0.051	0.706	0.342	0.075
Compound_43	Clc1ccccc1	0.958	0.153	0.84	0.59	0.12	0.067	0.999	0.622	0.983	0.998	0.087
Compound_44	ClCc1ccccc1	0.908	0.157	0.828	0.676	0.115	0.197	0.999	0.968	0.991	0.996	0.63
Compound_45	c1ccc(cc1)CCc1ccccc1	0.645	0.595	0.677	0.546	0.23	0.41	0.996	0.846	0.558	0.996	0.756
Compound_46	O=CCCc1ccccc1	0.684	0.115	0.401	0.521	0.038	0.266	1.0	0.672	0.767	0.906	0.6
Compound_47	BrCCc1ccccc1	0.796	0.158	0.697	0.671	0.249	0.407	0.998	0.682	0.719	0.996	0.73
Compound_48	c1ccc(cc1)Cc1ccccc1	0.877	0.58	0.763	0.532	0.23	0.41	0.996	0.938	0.904	0.998	0.824
Compound_49	Clc1ccc(c(c1)Cc1ccccc1)O	0.725	0.571	0.863	0.685	0.68	0.688	0.538	0.986	0.905	0.985	0.939
Compound_50	O=CCc1ccccc1	0.537	0.119	0.654	0.522	0.036	0.252	1.0	0.532	0.854	0.948	0.638
Compound_51	OC(=O)Cc1ccccc1	0.029	0.067	0.135	0.229	0.059	0.031	0.995	0.017	0.26	0.006	0.031
Compound_52	BrCc1ccccc1	0.84	0.159	0.828	0.676	0.136	0.219	0.999	0.968	0.835	0.998	0.706
Compound_53	c1ccc(cc1)c1n[nH]nn1	0.788	0.509	0.989	0.756	0.125	0.678	0.432	0.45	0.979	0.093	0.537
Compound_54	c1ccc(cc1)c1nc2c([nH]1)cccc2	0.596	0.74	0.975	0.703	0.605	0.83	0.637	0.35	0.618	0.694	0.898
Compound_55	NNc1scc(n1)c1ccccc1	0.725	0.626	0.983	0.773	0.262	0.817	0.973	0.982	0.745	0.403	0.253
Compound_56	Oc1ccccc1c1ccccc1	0.953	0.75	0.899	0.834	0.489	0.603	0.974	0.985	0.877	0.928	0.778
Compound_57	c1ccc(cc1)c1ccccc1	0.988	0.631	0.952	0.832	0.181	0.236	0.997	0.826	0.979	0.99	0.832
Compound_58	Oc1ccc(cc1)c1ccccc1	0.952	0.777	0.933	0.853	0.822	0.926	0.998	0.944	0.927	0.81	0.755
Compound_59	Clc1ccc(cc1)c1ccccc1	0.981	0.471	0.912	0.794	0.593	0.726	0.99	0.087	0.912	0.988	0.656
Compound_60	O=c1cc(oc2c1cccc2)c1ccccc1	0.875	0.928	0.994	0.905	0.463	0.948	0.972	0.802	0.905	0.38	0.933
Compound_61	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1	0.836	0.94	0.984	0.897	0.909	0.898	0.992	0.984	0.907	0.165	0.846
Compound_62	Oc1cccc(c1)c1ccccc1	0.953	0.777	0.933	0.844	0.714	0.258	0.999	0.944	0.487	0.81	0.755
Compound_63	Oc1ccc(cc1Cl)c1ccccc1	0.951	0.715	0.789	0.769	0.933	0.733	0.985	0.979	0.895	0.991	0.987
Compound_64	O=Cc1ccccc1	0.922	0.151	0.403	0.538	0.014	0.201	0.998	0.121	0.928	0.989	0.645
Compound_65	O=N(=O)C=Cc1ccccc1	0.889	0.261	0.642	0.516	0.041	0.645	0.892	0.955	0.95	0.991	0.918
Compound_66	ClC(c1ccccc1)(Cl)Cl	0.942	0.166	0.81	0.702	0.093	0.466	0.995	0.963	0.166	0.998	0.446
Compound_67	N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl	0.577	0.649	0.895	0.925	0.344	0.898	0.348	0.403	0.527	0.147	0.715
Compound_68	Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O	0.619	0.507	0.18	0.617	0.455	0.697	0.983	0.697	0.456	0.684	0.918
Compound_69	OC(C(=O)c1ccccc1)c1ccccc1	0.048	0.569	0.175	0.349	0.093	0.833	0.891	0.051	0.186	0.35	0.869
Compound_70	O=C(c1ccccc1)OCCOCCOCCOC(=O)c1ccccc1	0.436	0.52	0.84	0.583	0.37	0.763	0.989	0.005	0.867	0.98	0.914
Compound_71	O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1	0.488	0.52	0.84	0.583	0.37	0.763	0.989	0.005	0.867	0.98	0.914
Compound_72	OC(=O)c1ccccc1	0.595	0.09	0.484	0.375	0.038	0.038	0.978	0.229	0.692	0.033	0.141
Compound_73	ONC(=O)c1ccccc1	0.87	0.377	0.95	0.366	0.01	0.624	0.854	0.069	0.069	0.503	0.157
Compound_74	ClCC(=O)c1ccccc1	0.98	0.112	0.766	0.72	0.493	0.745	0.995	0.991	0.95	0.988	0.947
Compound_75	O=C(c1ccccc1)CC(=O)c1ccccc1	0.908	0.622	0.592	0.55	0.248	0.951	0.95	0.761	0.95	0.216	0.96
Compound_76	Oc1ccccc1C(=O)c1ccccc1	0.933	0.717	0.932	0.81	0.621	0.824	0.969	0.878	0.511	0.83	0.858
Compound_77	O=C(c1ccccc1)c1ccccc1	0.957	0.662	0.665	0.53	0.13	0.756	0.948	0.255	0.876	0.993	0.959
Compound_78	Clc1ccc(cc1)C(=O)c1ccccc1	0.902	0.579	0.636	0.634	0.552	0.902	0.949	0.714	0.557	0.996	0.976
Compound_79	O=CC(=O)c1ccccc1	0.823	0.155	0.757	0.54	0.043	0.561	0.997	0.516	0.703	0.749	0.821
Compound_80	N#Cc1ccccc1	0.979	0.231	0.661	0.601	0.278	0.04	0.995	0.564	0.923	0.991	0.834
Compound_81	Brc1ccccc1	0.99	0.152	0.84	0.59	0.199	0.175	0.999	0.622	0.982	0.998	0.236
Compound_82	c1ccc(cc1)[SnH](c1ccccc1)c1ccccc1	0.945	0.556	0.736	0.557	0.996	0.995	1.0	0.853	0.979	0.998	0.742
Compound_83	O=N(=O)c1ccccc1	0.992	0.15	0.933	0.588	0.155	0.214	0.999	0.989	0.881	0.998	0.898
Compound_84	Cl[Hg]c1ccccc1	0.99	0.493	0.828	0.676	0.684	0.822	0.999	0.968	0.984	1.0	0.918
Compound_85	c1ccc(cc1)[Hg]c1ccccc1	0.916	0.604	0.763	0.532	0.925	0.962	1.0	0.938	0.979	0.999	0.96
Compound_86	OC/C=C/c1ccccc1	0.801	0.134	0.355	0.646	0.073	0.302	0.975	0.739	0.683	0.242	0.577
Compound_87	c1ccc(cc1)/C=C/c1ccncc1	0.52	0.706	0.787	0.64	0.042	0.598	0.01	0.078	0.95	0.902	0.748
Compound_88	c1ccc(cc1)/C=C/c1ccccc1	0.935	0.631	0.875	0.63	0.164	0.359	0.999	0.948	0.971	0.996	0.882
Compound_89	O=C/C=C/c1ccccc1	0.95	0.234	0.807	0.726	0.069	0.544	0.999	0.89	0.973	0.998	0.734
Compound_90	OC(=O)/C=C/c1ccccc1	0.849	0.172	0.327	0.354	0.299	0.313	0.992	0.219	0.778	0.295	0.239
Compound_91	O=N(=O)/C=C/c1ccccc1	0.889	0.261	0.642	0.516	0.041	0.645	0.892	0.955	0.95	0.991	0.918
Compound_92	Oc1ccccc1O	0.927	0.135	0.819	0.612	0.494	0.018	0.962	0.91	0.852	0.947	0.647
Compound_93	Oc1ccccc1Br	0.97	0.134	0.526	0.57	0.556	0.559	0.991	0.875	0.718	0.996	0.929
Compound_94	Clc1nc(nc(n1)Cl)Nc1ccccc1Cl	0.904	0.708	0.986	0.561	0.436	0.696	0.274	0.906	0.8	0.9	0.264
Compound_95	Nc1ccccc1O	0.676	0.521	0.98	0.599	0.181	0.081	0.974	0.986	0.858	0.731	0.973
Compound_96	Nc1ccccc1N	0.899	0.389	0.971	0.623	0.135	0.033	0.981	0.982	0.95	0.989	0.883
Compound_97	O=N(=O)c1ccccc1N	0.981	0.175	0.965	0.555	0.386	0.043	0.961	0.998	0.699	0.995	0.851
Compound_98	ClCc1ccccc1CCl	0.899	0.167	0.828	0.707	0.415	0.33	0.996	0.969	0.992	1.0	0.848
Compound_99	ClCc1ccccc1N(=O)=O	0.947	0.143	0.785	0.704	0.454	0.274	1.0	0.998	0.674	0.991	0.958
Compound_100	Oc1ccccc1c1nnco1	0.31	0.485	0.91	0.781	0.312	0.569	0.173	0.938	0.696	0.113	0.573