Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)CCC12C	0.952	1.0	0.018	0.864	0.09	0.102	0.1	0.006	0.202	0.099	0.063
Compound_2	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	0.168	0.38	0.205	0.24	0.051	0.09	0.003	0.049	0.058	0.001	0.087
Compound_3	CCC1(CC)C(=O)NC(=O)N(C1=O)C	0.107	0.331	0.128	0.247	0.038	0.048	0.002	0.051	0.337	0.075	0.173
Compound_4	CCC1(NC(=O)N(C1=O)C)c1ccccc1	0.106	0.263	0.156	0.298	0.012	0.092	0.185	0.019	0.362	0.001	0.087
Compound_5	ClCCN(P1(=O)NCCCO1)CCCl	0.053	0.199	0.029	0.36	0.406	0.12	0.001	0.987	0.872	0.038	0.087
Compound_6	OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C	0.961	1.0	0.005	0.967	0.572	0.884	0.002	0.011	0.037	0.017	0.056
Compound_7	Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C	0.952	0.924	0.01	0.409	0.99	0.947	0.13	0.213	0.056	0.988	0.731
Compound_8	Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C	0.97	0.991	0.009	0.489	0.991	0.99	0.02	0.286	0.049	0.998	0.918
Compound_9	CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.447	0.416	0.325	0.421	0.323	0.794	0.097	0.068	0.407	0.612	0.453
Compound_10	O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2	0.052	0.49	0.135	0.232	0.013	0.145	0.047	0.015	0.369	0.207	0.285
Compound_11	COC(=O)C1C(CC2N(C1CC2)C)OC(=O)c1ccccc1	0.181	0.631	0.014	0.184	0.014	0.105	0.039	0.072	0.058	0.058	0.193
Compound_12	CCN(C(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)CC	0.574	0.685	0.591	0.275	0.236	0.673	0.908	0.189	0.171	0.929	0.209
Compound_13	S=c1nc[nH]c2c1[nH]cn2	0.159	0.614	0.27	0.357	0.183	0.879	0.001	0.394	0.442	0.562	0.789
Compound_14	CNCCCN1c2ccccc2CCc2c1cccc2	0.053	0.561	0.644	0.191	0.528	0.455	0.787	0.011	0.511	0.009	0.308
Compound_15	CN(CCC=C1c2ccccc2CCc2c1cccc2)C	0.053	0.517	0.002	0.243	0.178	0.221	0.007	0.044	0.224	0.024	0.087
Compound_16	CN(CCCN1c2ccccc2CCc2c1cccc2)C	0.053	0.768	0.021	0.026	0.656	0.565	0.978	0.053	0.284	0.04	0.362
Compound_17	O=C(c1ccccc1)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C	0.952	0.973	0.079	0.54	0.99	0.98	0.713	0.67	0.047	0.985	0.549
Compound_18	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1c(S2)cccc1	0.051	0.639	0.066	0.11	0.74	0.312	0.853	0.013	0.374	0.01	0.114
Compound_19	CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C	0.053	0.348	0.125	0.047	0.815	0.667	0.928	0.9	0.676	0.008	0.918
Compound_20	Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1	0.053	0.389	0.133	0.177	0.775	0.259	0.006	0.01	0.158	0.03	0.104
Compound_21	CC(=O)Oc1ccccc1C(=O)O	0.19	0.161	0.123	0.25	0.204	0.011	0.029	0.029	0.691	0.14	0.087
Compound_22	OCC(C1OC(=O)C(=C1O)O)O	0.788	0.286	0.06	0.383	0.093	0.34	0.063	0.024	0.306	0.855	0.056
Compound_23	OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O	0.827	0.17	0.002	0.28	0.223	0.148	0.075	0.01	0.179	0.026	0.869
Compound_24	CCN(CCNC(=O)c1ccc(cc1)N)CC	0.029	0.383	0.05	0.054	0.012	0.415	0.002	0.002	0.371	0.14	0.166
Compound_25	O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1	0.079	0.461	0.409	0.255	0.067	0.672	0.001	0.026	0.411	0.013	0.368
Compound_26	Fc1c[nH]c(=O)[nH]c1=O	0.08	0.382	0.123	0.459	0.092	0.031	0.15	0.037	0.702	0.104	0.918
Compound_27	OCC(c1ccccc1)C(=O)OC1CC2N(C(C1)C1C2O1)C	0.044	0.516	0.009	0.038	0.297	0.049	0.001	0.01	0.05	0.01	0.087
Compound_28	OC1CNC(C1)C(=O)O	-0.001	0.232	0.039	0.102	0.035	0.007	0.005	0.028	0.084	0.001	0.046
Compound_29	NCC(c1ccc(c(c1)O)O)O	0.104	0.101	0.009	0.163	0.093	0.017	0.004	0.05	0.177	0.002	0.065
Compound_30	CNCC(c1ccc(c(c1)O)O)O	0.036	0.153	0.004	0.031	0.052	0.004	0.001	0.032	0.069	0.003	0.007
Compound_31	CCCc1cc(=O)[nH]c(=S)[nH]1	0.309	0.397	0.114	0.41	0.135	0.181	0.38	0.021	0.92	0.061	0.725
Compound_32	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C	0.042	0.469	0.006	0.038	0.019	0.024	0.001	0.008	0.073	0.003	0.074
Compound_33	NCCc1ccc(c(c1)O)O	0.29	0.143	0.139	0.385	0.161	0.081	0.005	0.758	0.058	0.001	0.047
Compound_34	CC(Cc1ccccc1)N	0.094	0.116	0.373	0.39	0.006	0.123	0.01	0.01	0.694	0.407	0.022
Compound_35	NNCCc1ccccc1	0.1	0.483	0.911	0.558	0.049	0.898	0.01	0.943	0.657	0.011	0.185
Compound_36	ClCCN(CCCl)C	0.296	0.222	0.015	0.16	0.179	0.047	0.18	0.927	0.894	0.408	0.918
Compound_37	CC(=O)SC1CC2=CC(=O)CCC2(C2C1C1CCC3(C1(CC2)C)CCC(=O)O3)C	0.952	0.98	0.023	0.924	0.947	0.865	0.961	0.904	0.235	0.999	0.918
Compound_38	S=P(N1CC1)(N1CC1)N1CC1	0.585	0.267	0.257	0.478	0.824	0.694	0.066	0.811	0.793	0.987	0.918
Compound_39	COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C	0.052	0.478	0.036	0.059	0.179	0.74	0.007	0.107	0.331	0.007	0.56
Compound_40	NC(C(S)(C)C)C(=O)O	0.007	0.152	0.009	0.107	0.059	0.013	0.002	0.007	0.207	0.001	0.261
Compound_41	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl	0.033	0.43	0.25	0.124	0.543	0.576	0.004	0.02	0.058	0.041	0.236
Compound_42	NC(C(=O)O)CS	0.006	0.152	0.008	0.108	0.093	0.049	0.001	0.039	0.145	0.0	0.102
Compound_43	Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2=O)C	0.952	0.907	0.068	0.373	0.984	0.996	0.006	0.065	0.045	0.998	0.934
Compound_44	ClC(C(c1ccccc1Cl)c1ccc(cc1)Cl)Cl	0.784	0.384	0.581	0.448	0.96	0.94	0.953	0.965	0.416	1.0	0.879
Compound_45	O=C1OCC2(C(C1)CCC1C2CCC2(C1CCC2(C)O)C)C	0.704	0.876	0.02	0.761	0.894	0.724	0.068	0.823	0.18	0.956	0.199
Compound_46	OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C	0.972	1.0	0.031	0.872	0.905	0.898	0.002	0.929	0.022	0.997	0.275
Compound_47	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.088	0.655	0.698	0.206	0.866	0.914	0.997	0.007	0.343	0.096	0.644
Compound_48	CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC	0.053	0.399	0.221	0.107	0.573	0.214	0.015	0.155	0.767	0.87	0.087
Compound_49	CN1CCCC1c1cccnc1	0.058	0.488	0.017	0.134	0.014	0.287	0.001	0.01	0.346	0.002	0.062
Compound_50	OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N	0.115	0.183	0.037	0.126	0.51	0.618	0.004	0.626	0.382	0.009	0.405
Compound_51	O=C(C(c1cccnc1)(C)C)c1cccnc1	0.053	0.696	0.32	0.447	0.017	0.247	0.0	0.026	0.098	0.013	0.88
Compound_52	OCC1OC(CC1O)n1cc(I)c(=O)[nH]c1=O	0.952	0.16	0.002	0.28	0.269	0.418	0.059	0.01	0.128	0.026	0.801
Compound_53	O=Cc1c(COP(=O)(O)O)cnc(c1O)C	0.234	0.317	0.008	0.19	0.093	0.363	0.079	0.02	0.464	0.037	0.258
Compound_54	CC(C(c1cccc(c1)O)O)N	0.063	0.193	0.144	0.27	0.026	0.007	0.002	0.026	0.058	0.015	0.182
Compound_55	NNC(=O)c1ccncc1	0.053	0.188	0.944	0.316	0.027	0.344	0.004	0.018	0.433	0.014	0.108
Compound_56	BrCCC(=O)N1CCN(CC1)C(=O)CCBr	0.061	0.259	0.277	0.648	0.091	0.099	0.008	0.996	0.367	0.604	0.424
Compound_57	CC(NNC(=O)c1ccncc1)C	0.042	0.171	0.562	0.365	0.028	0.398	0.001	0.006	0.408	0.03	0.087
Compound_58	CNC(=NC)NCc1ccccc1	0.274	0.214	0.429	0.444	0.006	0.392	0.001	0.022	0.39	0.006	0.035
Compound_59	CS(=O)(=O)OCCCCOS(=O)(=O)C	0.817	0.053	0.204	0.516	0.023	0.099	0.998	0.174	0.253	0.99	0.283
Compound_60	O=C1NC(=O)C(C(=O)N1C)(C)C1=CCCCC1	0.418	0.63	0.621	0.391	0.109	0.16	0.003	0.318	0.356	0.114	0.36
Compound_61	CC(C(=O)O)N	0.018	0.062	0.016	0.121	0.028	0.001	0.0	0.001	0.069	0.006	0.167
Compound_62	OCC(C(=O)O)N	0.021	0.092	0.008	0.108	0.047	0.01	0.001	0.039	0.053	0.0	0.041
Compound_63	CCC(=C(c1ccc(cc1)O)CC)c1ccc(cc1)O	0.832	0.916	0.282	0.558	0.927	0.98	0.8	0.943	0.828	0.99	0.992
Compound_64	C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.079	0.756	0.957	0.342	0.5	0.533	0.023	0.048	0.416	0.126	0.087
Compound_65	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_66	OC(=O)CC(C(=O)O)N	0.01	0.05	0.019	0.074	0.039	0.006	0.006	0.003	0.214	0.0	0.057
Compound_67	NC(=O)CCC(C(=O)O)N	0.003	0.01	0.002	0.143	0.017	0.008	0.0	0.001	0.154	0.0	0.02
Compound_68	OC(=O)CCC(C(=O)O)N	0.003	0.005	0.059	0.064	0.032	0.008	0.001	0.002	0.15	0.0	0.028
Compound_69	NCCCCC(C(=O)O)N	0.012	0.066	0.015	0.123	0.012	0.004	0.0	0.002	0.028	0.0	0.033
Compound_70	NC(C(=O)O)CSSCC(C(=O)O)N	0.062	0.075	0.02	0.19	0.129	0.016	0.001	0.008	0.053	0.027	0.087
Compound_71	OC(=O)CN(C(=N)N)C	0.022	0.075	0.021	0.231	0.03	0.029	0.0	0.106	0.105	0.0	0.046
Compound_72	OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O	0.624	0.591	0.09	0.251	0.175	0.158	0.003	0.393	0.042	0.028	0.3
Compound_73	O=C1NC(=O)NC1(c1ccccc1)c1ccccc1	0.257	0.566	0.348	0.317	0.093	0.456	0.855	0.01	0.382	0.018	0.78
Compound_74	CCOC(=O)C1(CCN(CC1)C)c1ccccc1	0.276	0.53	0.019	0.189	0.019	0.042	0.0	0.035	0.196	0.01	0.148
Compound_75	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	0.285	0.358	0.43	0.268	0.06	0.094	0.002	0.056	0.284	0.479	0.098
Compound_76	CCC1(CC)C(=O)NC(=O)NC1=O	0.232	0.259	0.108	0.234	0.057	0.059	0.003	0.035	0.217	0.02	0.104
Compound_77	CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C	0.474	0.62	0.005	0.279	0.638	0.098	0.014	0.882	0.496	0.028	0.189
Compound_78	CCCC(COC(=O)N)(COC(=O)N)C	0.231	0.129	0.036	0.401	0.064	0.064	0.036	0.014	0.058	0.017	0.126
Compound_79	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O	0.981	0.993	0.013	0.367	0.984	0.961	0.067	0.082	0.124	0.998	0.918
Compound_80	CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC	0.052	0.328	0.018	0.215	0.162	0.156	0.003	0.227	0.279	0.025	0.135
Compound_81	Nc1ccc(cc1)S(=O)(=O)N=C(N)N	0.153	0.149	0.824	0.581	0.081	0.184	0.006	0.438	0.096	0.006	0.23
Compound_82	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.068	0.187	0.021	0.135	0.241	0.435	0.001	0.019	0.166	0.003	0.273
Compound_83	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C	0.998	1.0	0.095	0.522	0.869	0.898	0.015	0.397	0.141	0.999	0.401
Compound_84	CCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.985	1.0	0.036	0.832	0.947	0.908	0.037	0.835	0.142	1.0	0.304
Compound_85	O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)c1ccccc1)c1ccccc1	0.445	0.399	0.314	0.393	0.796	0.82	0.027	0.308	0.408	0.051	0.289
Compound_86	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.046	0.217	0.069	0.223	0.14	0.15	0.001	0.038	0.649	0.024	0.087
Compound_87	CCc1nc(N)nc(c1c1ccc(cc1)Cl)N	0.62	0.64	0.36	0.478	0.559	0.898	0.28	0.938	0.505	0.025	0.105
Compound_88	CN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.053	0.341	0.064	0.251	0.187	0.157	0.013	0.018	0.592	0.159	0.186
Compound_89	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2(C)O)C)C	0.984	1.0	0.016	0.874	0.944	0.898	0.037	0.405	0.058	0.996	0.168
Compound_90	O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C	0.878	0.958	0.013	0.63	0.892	0.893	0.016	0.906	0.084	0.988	0.358
Compound_91	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C	0.987	1.0	0.028	0.862	0.938	0.904	0.01	0.924	0.049	0.989	0.179
Compound_92	CN=C1CN(O)C(=c2c(=N1)ccc(c2)Cl)c1ccccc1	0.472	0.625	0.302	0.593	0.525	0.758	0.081	0.849	0.511	0.098	0.713
Compound_93	O=C1C=C(C)C(=O)c2c1cccc2	0.307	0.373	0.862	0.612	0.052	0.717	0.046	0.968	0.82	0.992	0.993
Compound_94	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.038	0.499	0.669	0.076	0.799	0.645	0.942	0.9	0.918	0.046	0.441
Compound_95	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.034	0.341	0.904	0.096	0.8	0.631	0.055	0.187	0.348	0.185	0.279
Compound_96	CN(CCCN1c2ccccc2Sc2c1cccc2)C	0.044	0.709	0.011	0.068	0.916	0.102	0.142	0.099	0.069	0.002	0.387
Compound_97	COc1cc2c(cc1OC)CCN1C2CC(=O)C(C1)CC(C)C	0.36	0.626	0.679	0.297	0.008	0.48	0.0	0.145	0.565	0.039	0.109
Compound_98	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O	0.948	0.461	0.056	0.639	0.777	0.898	0.975	0.979	0.263	0.991	0.341