Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC[C@H]1O[C@@H](OCC([C@H]([C@@H]([C@H](OS(=O)(=O)O)CNCCC(=O)N2Cc3ccccc3C#Cc3c2cccc3)OS(=O)(=O)O)O)O)[C@@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)OS(=O)(=O)O	0.653	0.705	0.006	0.226	0.633	0.671	0.004	0.1	0.234	0.417	0.574
Compound_2	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C	0.668	0.731	0.419	0.449	0.905	0.898	0.969	0.977	0.369	0.035	0.977
Compound_3	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.976	0.629	0.722	0.637	0.948	0.983	0.981	0.957	0.711	0.747	0.875
Compound_4	N	0.856	0.131	0.752	0.508	0.606	0.04	0.28	0.723	0.966	0.997	0.779
Compound_5	C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C	0.09	0.438	0.04	0.199	0.295	0.508	0.002	0.954	0.351	0.324	0.475
Compound_6	OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C	0.643	0.529	0.659	0.217	0.612	0.646	0.982	0.067	0.403	0.024	0.087
Compound_7	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.959	1.0	0.555	1.0	0.715	0.914	0.008	0.016	0.078	0.016	0.051
Compound_8	C/N=N(\O)/C	0.806	0.12	0.555	1.0	0.239	0.137	0.086	0.016	0.814	0.838	0.597
Compound_9	O[C@@H]1[C@H]2OP(=O)(O)OC[C@@H]2O[C@H]1n1c(Br)nc2c1ncnc2N	0.726	0.714	0.212	0.517	0.312	0.352	0.004	0.214	0.488	0.409	0.561
Compound_10	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2	0.053	0.639	0.089	0.215	0.62	0.539	0.219	0.031	0.321	0.137	0.701
Compound_11	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl	0.895	0.517	0.966	0.698	0.872	0.898	0.881	0.972	0.956	0.988	0.986
Compound_12	O[As]=O	0.82	0.284	0.047	0.262	0.708	0.402	0.456	0.025	0.901	0.969	0.687
Compound_13	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_14	[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_15	ClC1CC2C(C1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.991	0.769	0.694	0.68	0.905	0.453	0.986	0.533	0.229	0.999	0.601
Compound_16	BrC1CCC(Br)C(CCC1Br)Br	0.989	0.178	0.377	0.605	0.332	0.445	0.998	0.955	0.634	1.0	0.53
Compound_17	CCCCCCCCCCCCCCCC(=O)OC(CO)CO	0.843	0.104	0.063	0.574	0.121	0.174	0.808	0.174	0.076	0.96	0.357
Compound_18	S=C=Nc1cccc2c1cccc2	0.952	0.876	0.985	0.677	0.249	0.664	0.998	0.993	0.844	1.0	0.995
Compound_19	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_20	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O	0.799	0.854	0.984	0.868	0.929	0.875	0.925	0.988	0.371	0.014	0.825
Compound_21	O=[Si]=O	0.914	0.183	0.428	0.503	0.648	0.184	0.74	0.98	0.948	0.999	0.904
Compound_22	Nc1ccc(cc1)Cc1ccc(cc1)N	0.772	0.728	0.927	0.517	0.468	0.949	0.999	0.849	0.862	0.988	0.966
Compound_23	N[Pt](Cl)(Cl)N	0.754	0.196	0.135	0.573	0.688	0.036	0.655	0.872	0.957	0.42	0.592
Compound_24	COS(=O)(=O)C	0.785	0.067	0.402	0.52	0.091	0.098	0.982	0.625	0.37	0.963	0.205
Compound_25	COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O	0.527	0.834	0.874	0.47	0.926	0.905	0.998	0.918	0.421	0.983	0.908
Compound_26	CNNC	0.505	0.075	0.433	0.474	0.29	0.098	0.007	0.891	0.707	0.832	0.41
Compound_27	CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2	0.146	0.487	0.387	0.207	0.285	0.561	0.107	0.274	0.025	0.009	0.097
Compound_28	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.32	0.449	0.312	0.469	0.207	0.472	0.16	0.72	0.262	0.053	0.194
Compound_29	Clc1ccc(cc1)c1ccc(cc1Cl)Cl	0.992	0.396	0.901	0.788	0.808	0.494	0.98	0.477	0.905	0.986	0.648
Compound_30	Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl	0.991	0.389	0.975	0.736	0.785	0.77	0.995	0.919	0.926	0.995	0.816
Compound_31	Clc1cc(Cl)c(cc1c1ccc(c(c1Cl)Cl)Cl)Cl	0.99	0.389	0.977	0.797	0.809	0.779	0.991	0.927	0.914	0.995	0.816
Compound_32	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl	0.984	0.389	0.977	0.733	0.767	0.766	0.995	0.919	0.925	0.995	0.816
Compound_33	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_34	Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl	0.989	0.389	0.96	0.715	0.806	0.76	0.991	0.733	0.903	0.995	0.816
Compound_35	O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.921	0.841	0.521	0.661	0.834	0.419	0.997	0.984	0.087	0.999	0.431
Compound_36	ClC(Cl)(Cl)Cl	0.927	0.079	0.453	0.591	0.836	0.311	0.839	0.979	0.151	0.999	0.91
Compound_37	CCOS(=O)(=O)C	0.72	0.074	0.72	0.489	0.02	0.063	0.973	0.101	0.248	0.97	0.25
Compound_38	CCNc1nc(NC(C)C)nc(n1)Cl	0.343	0.21	0.657	0.394	0.042	0.083	0.0	0.087	0.511	0.253	0.06
Compound_39	CCN(N=O)CC	0.137	0.101	0.206	0.442	0.014	0.059	0.011	0.708	0.742	0.897	0.639
Compound_40	CCCCCCCCCCCCCCCC(=O)O	0.754	0.007	0.188	0.131	0.118	0.034	0.995	0.13	0.077	0.901	0.169
Compound_41	O=C(OC(C)(C)C)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C	0.79	0.75	0.045	0.646	0.237	0.803	0.896	0.934	0.511	0.596	0.569
Compound_42	Cc1c2OC(C)(C)CCc2c(c(c1C)O)C	0.358	0.592	0.042	0.59	0.431	0.06	0.174	0.235	0.732	0.985	0.541
Compound_43	CC(=S)N	0.281	0.068	0.435	0.479	0.018	0.026	0.421	0.49	0.959	0.994	0.622
Compound_44	CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C	0.101	0.431	0.042	0.29	0.132	0.73	0.0	0.061	0.358	0.008	0.097
Compound_45	CC(CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C)C	0.873	0.09	0.615	0.662	0.15	0.075	0.986	0.648	0.71	0.979	0.532
Compound_46	OCC([C@H](C(=O)NCCC(=O)O)O)(C)C	0.01	0.043	0.002	0.092	0.018	0.016	0.001	0.044	0.088	0.002	0.019
Compound_47	CC(=O)Nc1ccc(cc1)O	0.445	0.337	0.705	0.431	0.512	0.124	0.084	0.128	0.956	0.044	0.177
Compound_48	SC[C@@H](C(=O)O)NC(=O)C	0.003	0.117	0.005	0.106	0.105	0.023	0.001	0.018	0.213	0.004	0.068
Compound_49	c1ccc2c(c1)oc1c2cccc1	0.659	0.68	0.976	0.623	0.082	0.702	0.984	0.33	0.648	0.999	0.934