Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCC(CO)(CO)CO	0.701	0.067	0.616	0.518	0.04	0.031	0.889	0.187	0.337	0.284	0.511
Compound_2	OCC(CO)(CO)C	0.725	0.043	0.113	0.48	0.035	0.034	0.534	0.582	0.367	0.279	0.328
Compound_3	OP1Oc2c(cc(cc2C2CCCCC2)C)Cc2c(O1)c(cc(c2)C)C1CCCCC1	0.682	0.63	0.317	0.611	0.836	0.597	0.282	0.217	0.849	0.996	0.68
Compound_4	OCCN(C(CO)(CO)CO)CCO	0.048	0.113	0.181	0.241	0.023	0.075	0.005	0.726	0.296	0.015	0.269
Compound_5	CCCCCCCC(=O)CC(=O)c1ccccc1	0.975	0.168	0.619	0.519	0.137	0.759	0.932	0.636	0.707	0.974	0.873
Compound_6	COC(=O)c1ccc(cc1N=NC(C(=O)C)C(=O)Nc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1cc(ccc1C(=O)OC)C(=O)OC)C(=O)OC	0.533	0.786	0.998	0.635	0.711	0.859	0.94	0.114	0.447	0.946	0.41
Compound_7	CN(CCCNCCCN(C)C)C	0.061	0.229	0.0	0.162	0.014	0.007	0.001	0.663	0.35	0.016	0.149
Compound_8	CCC(CO)O	0.582	0.108	0.045	0.448	0.053	0.03	0.921	0.006	0.081	0.078	0.224
Compound_9	OCC(CO)O	0.569	0.113	0.051	0.388	0.09	0.098	0.212	0.035	0.092	0.118	0.114
Compound_10	O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(C)C	0.575	0.569	0.884	0.638	0.271	0.685	0.98	0.028	0.745	0.141	0.778
Compound_11	CN(CCCN(C)C)CCCN(C)C	0.226	0.289	0.005	0.154	0.026	0.046	0.013	0.042	0.528	0.056	0.321
Compound_12	O=C1OC(=O)c2c1cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)OC2=O)(C)C	0.828	0.592	0.978	0.631	0.997	0.796	0.996	0.243	0.491	0.072	0.959
Compound_13	OC(=O)CCC(P(=O)(O)O)(C(=O)O)CC(=O)O	0.127	0.107	0.02	0.095	0.168	0.103	0.255	0.005	0.384	0.039	0.076
Compound_14	NCCNCCNCCC[Si](OC)(OC)OC	0.035	0.107	0.014	0.399	0.02	0.102	0.0	0.044	0.077	0.009	0.189
Compound_15	OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCO	0.095	0.172	0.311	0.684	0.291	0.16	0.663	0.252	0.309	0.143	0.627
Compound_16	C[Si](c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)C)O[Si](c1ccccc1)(c1ccccc1)C	0.493	0.462	0.331	0.541	0.976	0.551	0.999	0.324	0.916	0.99	0.657
Compound_17	CCCCC(COC(=O)c1cc(C(=O)OCC(CCCC)CC)c(cc1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC	0.924	0.113	0.698	0.545	0.141	0.303	0.97	0.017	0.742	0.992	0.769
Compound_18	OC1C(C)(C)C(C1(C)C)O	0.78	0.139	0.059	0.464	0.303	0.586	0.707	0.129	0.332	0.906	0.606
Compound_19	Nc1c(C)cccc1N	0.746	0.334	0.968	0.554	0.062	0.005	0.98	0.97	0.872	0.975	0.781
Compound_20	CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(c1=O)CCC[Si](OC)(OC)OC)(OC)OC	0.441	0.456	0.031	0.486	0.063	0.229	0.89	0.681	0.665	0.158	0.44
Compound_21	NCC1CCCC(C1)CN	0.175	0.095	0.054	0.354	0.025	0.062	0.001	0.009	0.712	0.206	0.049
Compound_22	COC(=O)c1cc(ccc1C(=O)OC)C(=O)OC	0.87	0.07	0.909	0.558	0.052	0.063	0.986	0.004	0.84	0.337	0.363
Compound_23	CCO[Si](OCC)(OCC)CCCOC(=O)C(=C)C	0.973	0.126	0.242	0.672	0.476	0.142	0.991	0.938	0.87	1.0	0.814
Compound_24	CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC	0.639	0.115	0.887	0.644	0.1	0.288	0.984	0.035	0.807	0.655	0.57
Compound_25	CCCCOCCO[Si](OCCOCCCC)(OCCOCCCC)OCCOCCCC	0.857	0.023	0.161	0.612	0.221	0.48	0.998	0.393	0.756	0.979	0.653
Compound_26	CC(=C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	0.825	0.074	0.026	0.652	0.542	0.404	0.998	0.965	0.929	0.989	0.591
Compound_27	CC(C(C(COC(=O)C(C)C)(C)C)OC(=O)c1ccccc1C(=O)OCc1ccccc1)C	0.84	0.58	0.798	0.696	0.303	0.491	0.993	0.153	0.279	0.467	0.775
Compound_28	O=c1c2ccccc2c2c3c1ccc1c3c(cc2)sc2c1cccc2	0.794	0.74	0.99	0.626	0.844	0.79	0.967	0.791	0.516	0.984	0.539
Compound_29	ClC[Si](OCC)(OCC)OCC	0.905	0.157	0.854	0.662	0.098	0.126	0.991	0.967	0.746	0.993	0.834
Compound_30	COC(=O)c1cccc(c1)C(=O)OC	0.775	0.109	0.777	0.573	0.036	0.098	0.978	0.008	0.895	0.158	0.232
Compound_31	O=C1C=CC(=O)c2c1cccc2	0.726	0.523	0.947	0.615	0.058	0.534	0.33	0.893	0.909	0.981	0.991
Compound_32	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_33	O=CC(Cc1ccc2c(c1)OCO2)C	0.624	0.253	0.964	0.549	0.147	0.563	0.884	0.569	0.228	0.96	0.567
Compound_34	CCC(C(=O)c1ccc(cc1)N1CCOCC1)(N(C)C)Cc1ccc(cc1)C	0.3	0.652	0.094	0.286	0.472	0.898	0.891	0.964	0.45	0.333	0.513
Compound_35	CCC(CO)(CO)N	0.049	0.11	0.044	0.345	0.004	0.01	0.024	0.006	0.283	0.001	0.086
Compound_36	FC1COC(=O)O1	0.795	0.153	0.403	0.627	0.095	0.122	0.919	0.998	0.549	0.578	0.405
Compound_37	Oc1ccc(cc1)C(=O)c1ccccc1	0.948	0.752	0.814	0.785	0.905	0.996	0.993	0.544	0.934	0.396	0.805
Compound_38	OCCCCCCCCCCO	0.928	0.166	0.115	0.517	0.13	0.168	0.92	0.319	0.086	0.333	0.612
Compound_39	C=CCCCCCCCCC=O	0.975	0.154	0.272	0.601	0.298	0.348	0.999	0.984	0.199	1.0	0.905
Compound_40	CCCCNCCCC	0.043	0.086	0.034	0.364	0.019	0.01	0.001	0.054	0.556	0.974	0.264
Compound_41	CC(=O)OCCOC(=O)C	0.848	0.004	0.318	0.632	0.075	0.034	0.906	0.281	0.922	0.798	0.855
Compound_42	CN(CCN(C)C)C	0.197	0.19	0.006	0.117	0.014	0.009	0.004	0.875	0.415	0.044	0.296
Compound_43	CN1CN(C)CN(C1)C	0.411	0.271	0.157	0.21	0.096	0.011	0.012	0.937	0.786	0.484	0.057
Compound_44	Sc1nnc(s1)S	0.848	0.383	0.863	0.521	0.579	0.54	0.684	0.591	0.627	0.807	0.732
Compound_45	O=C1NS(=O)(=O)c2c1cccc2	0.219	0.364	0.072	0.219	0.032	0.447	0.501	0.027	0.058	0.059	0.087
Compound_46	CCC(c1cc(O)c(cc1O)C(CC)(C)C)(C)C	0.873	0.112	0.582	0.594	0.705	0.566	0.112	0.988	0.643	0.987	0.514
Compound_47	CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C	0.675	0.389	0.97	0.398	0.342	0.825	0.203	0.932	0.707	0.902	0.848
Compound_48	NCC(N)C	0.111	0.068	0.042	0.338	0.019	0.012	0.0	0.004	0.582	0.076	0.255
Compound_49	O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O	0.81	0.214	0.2	0.482	0.063	0.189	0.07	0.935	0.678	0.415	0.427
Compound_50	CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O	0.498	0.001	0.279	0.655	0.166	0.098	0.615	0.475	0.471	0.621	0.754
Compound_51	OC(=O)C(CC(=O)O)(CC(=O)O)O	0.141	0.059	0.026	0.103	0.064	0.061	0.051	0.347	0.511	0.004	0.093
Compound_52	CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC	0.871	0.025	0.083	0.685	0.128	0.177	0.992	0.83	0.489	0.935	0.89
Compound_53	CCOC(=O)C(OC(=O)C)(CC(=O)OCC)CC(=O)OCC	0.793	0.012	0.195	0.639	0.104	0.089	0.974	0.78	0.445	0.952	0.925
Compound_54	OCC(CO)(CO)N	0.073	0.101	0.043	0.355	0.007	0.026	0.021	0.051	0.291	0.0	0.106
Compound_55	ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl	0.914	0.67	0.853	0.609	0.695	0.585	0.998	0.774	0.548	0.998	0.818
Compound_56	c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1	0.983	0.699	0.939	0.62	0.905	0.966	0.978	0.976	0.898	0.994	0.983
Compound_57	CCOC(=O)C1CCC(CC1)C(=O)OCC	0.757	0.059	0.356	0.615	0.08	0.025	0.966	0.481	0.302	0.992	0.678
Compound_58	S=c1[nH]nc(s1)SSc1n[nH]c(=S)s1	0.358	0.365	0.638	0.395	0.553	0.583	0.038	0.033	0.857	0.98	0.683
Compound_59	CC(CCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C)C	0.939	0.085	0.982	0.611	0.17	0.276	0.95	0.036	0.531	0.979	0.645
Compound_60	CCCCO	0.636	0.061	0.103	0.532	0.024	0.018	0.952	0.193	0.121	0.361	0.579
Compound_61	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C	0.759	0.627	0.62	0.605	0.784	0.997	0.861	0.092	0.529	0.028	0.859
Compound_62	NC1CCCCC1N	0.106	0.197	0.102	0.389	0.02	0.059	0.001	0.01	0.559	0.708	0.091
Compound_63	O=C1c2ccccc2c2n1c1cccc3c1c(n2)ccc3	0.787	0.778	0.947	0.508	0.636	0.886	0.435	0.85	0.763	0.489	0.2
Compound_64	CCCCC(CO)O	0.721	0.186	0.05	0.548	0.045	0.051	0.922	0.035	0.088	0.413	0.189
Compound_65	C=CCOCC(CO)(CO)CC	0.934	0.161	0.11	0.628	0.565	0.358	0.806	0.901	0.138	0.784	0.852
Compound_66	C=CCOCC(COCC=C)(CO)CC	0.939	0.14	0.077	0.481	0.565	0.358	0.806	0.561	0.138	0.934	0.888
Compound_67	C1OCCO1	0.72	0.183	0.403	0.502	0.059	0.127	0.848	0.489	0.55	0.949	0.729
Compound_68	CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC	0.807	0.078	0.671	0.583	0.093	0.499	0.968	0.013	0.767	0.992	0.729
Compound_69	CCOC(=O)CC1(C)OCCO1	0.751	0.325	0.407	0.644	0.166	0.076	0.985	0.697	0.305	0.988	0.873
Compound_70	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.889	0.484	0.507	0.573	0.736	0.992	0.342	0.973	0.897	0.995	0.904
Compound_71	O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br	0.952	0.046	0.919	0.581	0.637	0.098	0.998	0.765	0.42	0.374	0.732
Compound_72	O=COCCOC=O	0.792	0.065	0.403	0.511	0.053	0.202	0.717	0.719	0.84	0.875	0.875
Compound_73	OCCCCCCO	0.79	0.166	0.115	0.517	0.044	0.09	0.94	0.319	0.078	0.333	0.612
Compound_74	O=N(=O)OCCON(=O)=O	0.72	0.154	0.2	0.469	0.05	0.085	0.485	0.94	0.796	0.865	0.335
Compound_75	N#Cc1cccc(c1)C#N	0.962	0.27	0.811	0.609	0.323	0.053	0.991	0.573	0.899	0.991	0.883
Compound_76	CC(=O)OCC(OC(=O)C)C	0.816	0.006	0.282	0.623	0.1	0.038	0.99	0.098	0.852	0.271	0.834
Compound_77	O=C(c1ccccc1)OC(COC(=O)c1ccccc1)COC(=O)c1ccccc1	0.333	0.599	0.897	0.664	0.749	0.903	0.984	0.019	0.698	0.552	0.938
Compound_78	CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C2)(C)C)CC(N1)(C)C	0.142	0.402	0.024	0.275	0.006	0.252	0.014	0.037	0.539	0.04	0.055
Compound_79	OCC(O)C	0.573	0.087	0.05	0.416	0.083	0.059	0.914	0.018	0.065	0.103	0.236
Compound_80	OCCC(OC)(C)C	0.712	0.072	0.023	0.443	0.026	0.024	0.396	0.4	0.26	0.02	0.661
Compound_81	NCCCNCCCN	0.048	0.105	0.017	0.311	0.014	0.008	0.0	0.023	0.278	0.137	0.279
Compound_82	O=N(=O)OC(CON(=O)=O)CON(=O)=O	0.705	0.249	0.117	0.393	0.072	0.133	0.711	0.891	0.602	0.913	0.269
Compound_83	O=C1CCCCCCCCCCC(=O)OCCO1	0.95	0.118	0.3	0.703	0.139	0.098	0.968	0.751	0.219	0.988	0.857
Compound_84	CCCC(CO)O	0.648	0.195	0.045	0.529	0.049	0.034	0.921	0.013	0.261	0.255	0.137
Compound_85	CCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCCC)CCC)CCC	0.967	0.113	0.275	0.54	0.104	0.098	0.987	0.016	0.595	0.992	0.769
Compound_86	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_87	CCC1(CO)COCOC1	0.569	0.186	0.085	0.397	0.03	0.046	0.493	0.066	0.391	0.262	0.396
Compound_88	CCCCOCCOCCOCc1cc2OCOc2cc1CCC	0.726	0.402	0.717	0.595	0.381	0.287	0.991	0.079	0.462	1.0	0.911
Compound_89	OCCCO	0.622	0.117	0.123	0.472	0.065	0.086	0.321	0.192	0.092	0.037	0.574
Compound_90	OCCN1CN(CCO)CN(C1)CCO	0.061	0.21	0.165	0.137	0.051	0.014	0.003	0.758	0.11	0.017	0.105
Compound_91	OCCC(CCO)C	0.587	0.112	0.132	0.444	0.033	0.015	0.977	0.067	0.123	0.353	0.409
Compound_92	COC(CCOC(=O)C)C	0.877	0.011	0.135	0.573	0.046	0.015	0.923	0.484	0.791	0.144	0.696
Compound_93	O=C(c1cccc(c1)C(=O)NC1CC(C)(C)NC(C1)(C)C)NC1CC(C)(C)NC(C1)(C)C	0.355	0.62	0.139	0.344	0.0	0.769	0.042	0.009	0.354	0.575	0.355
Compound_94	Cc1cc(c(c(c1Cn1c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c(=O)n(c1=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C)C)O)C(C)(C)C	0.471	0.512	0.136	0.649	0.675	0.984	0.089	0.133	0.917	0.799	0.305
Compound_95	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC	0.966	0.108	0.591	0.596	0.09	0.108	0.993	0.27	0.756	0.995	0.825
Compound_96	COC(=O)c1ccc(cc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C)C(=O)OC	0.542	0.717	0.998	0.568	0.278	0.671	0.436	0.126	0.449	0.748	0.611
Compound_97	OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.122	0.241	0.345	0.685	0.18	0.076	0.592	0.282	0.302	0.014	0.621
Compound_98	CCCCC(COC(=O)c1cc(ccc1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC	0.921	0.113	0.654	0.57	0.17	0.276	0.95	0.013	0.744	0.992	0.769
Compound_99	OCC(CBr)(CBr)CO	0.776	0.106	0.115	0.584	0.168	0.114	0.627	0.906	0.365	0.423	0.883