Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	Nc1ccc(cc1)S(=O)(=O)Nc1cncc(n1)Cl	0.064	0.24	0.03	0.153	0.302	0.234	0.003	0.04	0.083	0.031	0.1
Compound_2	Nc1ccc(cc1)S(=O)(=O)Nc1ccc(nn1)Cl	0.053	0.25	0.008	0.117	0.146	0.473	0.022	0.016	0.261	0.011	0.204
Compound_3	NC(=N)NS(=O)(=O)c1ccc(cc1)N	0.052	0.149	0.005	0.085	0.083	0.344	0.006	0.003	0.052	0.004	0.193
Compound_4	Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C	0.053	0.167	0.012	0.108	0.133	0.283	0.0	0.004	0.274	0.004	0.254
Compound_5	Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C	0.053	0.191	0.018	0.093	0.167	0.468	0.043	0.026	0.301	0.005	0.136
Compound_6	Nc1ccc(cc1)S(=O)(=O)Nc1oc(c(n1)C)C	0.076	0.182	0.019	0.091	0.356	0.581	0.009	0.025	0.059	0.001	0.157
Compound_7	Nc1ccc(cc1)S(=O)(=O)N	0.091	0.1	0.002	0.13	0.079	0.163	0.074	-0.0	0.149	0.013	0.117
Compound_8	CCN(CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@H](C)CC2)C(=O)CC3)C)CC	0.34	0.76	0.024	0.212	0.847	0.766	0.085	0.946	0.403	0.555	0.562
Compound_9	CCCS(=O)c1ccc2c(c1)nc([nH]2)NC(=O)OC	0.34	0.438	0.767	0.474	0.507	0.666	0.032	0.372	0.441	0.477	0.736
Compound_10	Fc1cccc(c1Cn1cnc2c1ncnc2N)Cl	0.693	0.641	0.858	0.541	0.769	0.875	0.023	0.938	0.865	0.731	0.331
Compound_11	Cc1nc(C)c(c(c1Cl)O)Cl	0.599	0.232	0.572	0.55	0.381	0.227	0.944	0.963	0.694	0.533	0.705
Compound_12	CCOc1cc(ccc1C(=O)OC)NC(=O)C	0.135	0.45	0.887	0.566	0.247	0.068	0.58	0.014	0.488	0.134	0.251
Compound_13	CCN([C@H](Cc1ccc(cc1)OC)C)CCCC(=O)N1CCC(CC1)C(=O)N(C)C	0.078	0.588	0.418	0.217	0.02	0.877	0.017	0.05	0.38	0.053	0.07
Compound_14	N=C(N/N=C/c1ccc(cc1)Cl)N/N=C/c1ccc(cc1)Cl	0.461	0.755	0.935	0.465	0.384	0.746	0.116	0.165	0.058	0.515	0.371
Compound_15	OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C	0.04	0.229	0.193	0.297	0.176	0.235	0.204	0.031	0.058	0.021	0.338
Compound_16	CC(NCC(c1ccc(cc1)O)O)CCc1ccc(cc1)O	0.013	0.528	0.004	-0.006	0.235	0.132	0.002	0.013	0.043	0.005	0.026
Compound_17	Cc1cnc(s1)/N=C(/C1=C(O)c2ccccc2S(=O)(=O)N1C)\O	0.349	0.578	0.037	0.239	0.192	0.652	0.109	0.057	0.232	0.028	0.102
Compound_18	Oc1cnc(c(c1)C(=O)O)Nc1cccc(c1C)C(F)(F)F	0.338	0.607	0.373	0.657	0.379	0.665	0.982	0.71	0.315	0.011	0.41
Compound_19	O=C(Nc1cccc(c1)C1=NCCN1)Nc1cccc(c1)C1=NCCN1	0.457	0.465	0.212	0.468	0.093	0.768	0.183	0.009	0.501	0.028	0.173
Compound_20	Brc1cc(CN(C2CCCCC2)C)c(c(c1)Br)N	0.505	0.38	0.565	0.235	0.583	0.652	0.099	0.213	0.46	0.234	0.126
Compound_21	Nc1ncc(c(n1)N)Cc1cc(C)c(c2c1cccn2)N(C)C	0.497	0.611	0.744	0.443	0.354	0.568	0.925	0.884	0.751	0.294	0.763
Compound_22	CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2c(c(c3C)O)c(O)c(c3c2nc2n3ccc(c2)C)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C	0.785	0.713	0.184	0.45	0.783	0.702	0.989	0.922	0.415	0.113	0.809
Compound_23	CCC[C@H]1CN([C@@H](C1)C(=N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@H](O)C)O)C	0.42	0.298	0.036	0.089	0.173	0.201	0.025	0.013	0.403	0.172	0.212
Compound_24	Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c(O)nc2c1cccc2	0.492	0.566	0.251	0.155	0.767	0.63	0.26	0.227	0.115	0.178	0.309
Compound_25	CCN(CC(=O)Nc1c(C)cccc1C)CC	0.046	0.468	0.083	0.085	0.017	0.009	0.001	0.003	0.355	0.023	0.087
Compound_26	OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2C1(C)CCC(C2)O	0.789	0.907	0.006	0.559	0.068	0.223	0.004	0.06	0.141	0.009	0.402
Compound_27	CCCc1cc(O)nc(n1)S	0.862	0.367	0.441	0.486	0.589	0.628	0.029	0.795	0.212	0.084	0.275
Compound_28	CN[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.156	0.33	0.743	0.386	0.185	0.898	0.989	0.949	0.519	0.152	0.431
Compound_29	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C	0.07	0.384	0.002	0.232	0.249	0.87	0.039	0.06	0.233	0.004	0.06
Compound_30	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_31	Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2	0.403	0.588	0.525	0.053	0.347	0.684	0.019	0.45	0.695	0.035	0.181
Compound_32	Clc1ccc2c(c1)C(=NC(C(=O)N2)O)c1ccccc1Cl	0.738	0.796	0.975	0.708	0.644	0.799	0.428	0.774	0.726	0.773	0.902
Compound_33	N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F	0.406	0.551	0.051	0.199	0.543	0.22	0.026	0.083	0.73	0.026	0.839
Compound_34	CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C	0.281	0.785	0.406	0.239	0.313	0.585	0.026	0.021	0.608	0.022	0.021
Compound_35	Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2	0.124	0.43	0.699	0.35	0.454	0.456	0.149	0.26	0.554	0.053	0.229
Compound_36	CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C	0.107	0.656	0.209	0.074	0.858	0.795	0.996	0.743	0.466	0.091	0.896
Compound_37	CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC(=O)C	0.739	0.707	0.026	0.198	0.276	0.211	0.084	0.339	0.21	0.369	0.641
Compound_38	OC1=Nc2ccc(cc2C(=NC1)c1ccccc1)N(=O)=O	0.599	0.643	0.733	0.51	0.251	0.68	0.995	0.026	0.878	0.559	0.251
Compound_39	C/N=C/1\Nc2ccc(cc2C(=N(=O)C1)c1ccccc1)Cl	0.717	0.658	0.44	0.55	0.584	0.271	0.846	0.415	0.92	0.132	0.693
Compound_40	NCCOCC1=C(C(=O)OCC)C(C(=C(N1)C)C(=O)OC)c1ccccc1Cl	0.818	0.658	0.449	0.746	0.905	0.417	0.053	0.036	0.446	0.756	0.918
Compound_41	CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1	0.389	0.574	0.075	0.177	0.127	0.802	0.001	0.042	0.208	0.621	0.131
Compound_42	O=C1CCCCC1(N)c1ccccc1Cl	0.323	0.261	0.454	0.604	0.128	0.305	0.847	0.219	0.158	0.309	0.5
Compound_43	CN1CCN2C(C1)c1ccccc1Cc1c2ncc(c1)O	0.42	0.643	0.24	0.104	0.298	0.421	0.001	0.082	0.487	0.496	0.174
Compound_44	N[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.251	0.372	0.696	0.485	0.254	0.896	0.942	0.832	0.559	0.505	0.367
Compound_45	CC(=O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.735	0.667	0.036	0.327	0.405	0.141	0.06	0.676	0.203	0.02	0.375
Compound_46	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C	0.625	0.622	0.821	0.574	0.865	0.606	0.539	0.869	0.799	0.993	0.936
Compound_47	COC(=O)[C@H]1[C@@H](O)CC2N(C1CC2)C	0.255	0.436	0.011	0.127	0.017	0.064	0.005	0.677	0.044	0.029	0.047
Compound_48	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_49	CC(C(=O)c1ccc(cc1)C)N1CCCC1	0.061	0.344	0.099	0.064	0.011	0.121	0.009	0.108	0.203	0.043	0.054
Compound_50	Cc1cc(=O)[nH]c(=S)[nH]1	0.26	0.319	0.19	0.386	0.11	0.102	0.535	0.014	0.926	0.204	0.726
Compound_51	COc1nc(C)nc(n1)N	0.646	0.073	0.636	0.468	0.028	0.044	0.003	0.103	0.858	0.117	0.106
Compound_52	N=CN(c1ccc(cc1C)C)C	0.423	0.283	0.803	0.552	0.065	0.746	0.288	0.61	0.939	0.59	0.112
Compound_53	Nc1nc(N)nc(n1)Cl	0.479	0.2	0.901	0.549	0.317	0.029	0.022	0.162	0.909	0.312	0.051
Compound_54	CCOCN(c1c(C)cccc1CC)C(=O)CS(=O)(=O)O	0.505	0.598	0.409	0.357	0.107	0.407	0.404	0.282	0.364	0.498	0.359
Compound_55	CCc1cccc(c1N1C(C)COCC1=O)C	0.618	0.56	0.455	0.635	0.023	0.161	0.035	0.064	0.308	0.212	0.366
Compound_56	NC(=N)c1ccccc1	0.825	0.32	0.559	0.508	0.009	0.462	0.368	0.887	0.906	0.253	0.149
Compound_57	CN1CCN(C1=O)C	0.09	0.428	0.198	0.472	0.018	0.014	0.002	0.08	0.45	0.042	0.151
Compound_58	CNC(=O)CSP(=O)(OC)OC	0.19	0.065	0.456	0.364	0.033	0.033	0.008	0.376	0.408	0.128	0.384
Compound_59	COP(=O)(NC(=O)C)SC	0.333	0.066	0.222	0.335	0.112	0.105	0.152	0.033	0.705	0.557	0.477
Compound_60	CN=C(C=C(OP(=O)(OC)OC)C)O	0.562	0.21	0.659	0.434	0.227	0.032	0.286	0.801	0.434	0.342	0.447
Compound_61	CSc1ccc(cc1C)OP(=S)(OC)OC	0.695	0.445	0.947	0.746	0.093	0.242	0.95	0.038	0.488	0.995	0.679
Compound_62	CCOCN(c1c(C)cccc1CC)C(=O)CCl	0.908	0.815	0.876	0.718	0.905	0.177	0.996	0.982	0.462	0.86	0.788
Compound_63	CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC	0.098	0.897	0.766	0.709	0.031	0.143	0.172	0.874	0.298	0.454	0.152
Compound_64	CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1	0.532	0.783	0.985	0.795	0.669	0.898	0.67	0.836	0.234	0.052	0.603
Compound_65	CN(C1CSSSC1)C	0.306	0.355	0.056	0.179	0.053	0.166	0.064	0.878	0.316	0.63	0.556
Compound_66	C=CCN(C(=O)C(Cl)Cl)CC=C	0.367	0.088	0.271	0.686	0.861	0.401	0.812	0.988	0.34	0.997	0.928
Compound_67	NCCc1ccc(cc1)O	0.143	0.163	0.122	0.414	0.084	0.696	0.002	0.055	0.338	0.002	0.058
Compound_68	NCCCCNC(=N)N	0.041	0.095	0.031	0.258	0.015	0.744	0.0	0.014	0.269	0.013	0.052
Compound_69	Oc1ccc2c(c1/N=N/c1ccccc1)cccc2	0.965	0.875	0.988	0.745	0.95	0.819	0.997	0.989	0.73	0.997	0.966
Compound_70	Oc1ccc2c(c1/N=N/c1ccc(cc1)N=Nc1ccccc1)cccc2	0.973	0.86	0.988	0.745	0.959	0.851	0.881	0.989	0.702	0.997	0.963
Compound_71	OC(=O)C[C@@H](C(=O)N[C@@H](C(=O)NC1C(C)(C)SC1(C)C)C)N	0.015	0.246	0.0	0.139	0.285	0.043	0.001	0.002	0.361	0.029	0.197
Compound_72	Nc1ccc(c(c1)Cl)Cl	0.924	0.218	0.988	0.625	0.201	0.356	0.997	0.995	0.675	0.992	0.399
Compound_73	OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	0.228	0.424	0.061	0.214	0.653	0.738	0.997	0.03	0.323	0.049	0.763
Compound_74	COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3	0.799	0.724	0.885	0.598	0.766	0.754	0.436	0.81	0.524	0.567	0.619
Compound_75	COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3	0.619	0.714	0.993	0.605	0.377	0.663	0.737	0.266	0.742	0.813	0.831
Compound_76	COc1cc2O[C@@H]3[C@@](c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3	0.598	0.783	0.72	0.612	0.902	0.836	0.946	0.965	0.481	0.237	0.683
Compound_77	CNC(=O)O/N=C/C(SC)(C)C	0.149	0.09	0.004	0.293	0.064	0.027	0.001	0.131	0.441	0.311	0.745
Compound_78	CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C	0.149	0.16	0.07	0.334	0.037	0.034	0.001	0.803	0.416	0.568	0.605
Compound_79	CNC(=O)O/N=C/C(S(=O)C)(C)C	0.141	0.162	0.083	0.331	0.035	0.024	0.001	0.414	0.443	0.593	0.687
Compound_80	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1)C	0.981	0.99	0.032	0.862	0.966	0.882	0.004	0.984	0.25	0.993	0.452
Compound_81	Fc1ccc(cc1)C(CCCN1CCN(CC1)c1ccccn1)O	0.023	0.518	0.087	0.133	0.116	0.458	0.001	0.01	0.739	0.172	0.093
Compound_82	Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1	0.028	0.657	0.106	0.056	0.093	0.585	0.007	0.289	0.232	0.176	0.093
Compound_83	CCC(=O)O[C@@]1([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)Cl)C(=O)COC(=O)CC	0.979	1.0	0.538	1.0	0.733	0.898	0.392	0.063	0.369	0.314	0.087
Compound_84	OC(=O)Cn1c(=O)sc2c1c(Cl)ccc2	0.657	0.481	0.434	0.431	0.69	0.604	0.849	0.819	0.381	0.205	0.285
Compound_85	CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2	0.276	0.663	0.866	0.6	0.307	0.767	0.006	0.547	0.544	0.084	0.724
Compound_86	CC1COc2c(N1C(=O)C(Cl)Cl)cccc2	0.952	0.519	0.705	0.591	0.868	0.308	0.956	0.963	0.396	0.836	0.918
Compound_87	CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C	0.169	0.655	0.005	0.153	0.093	0.898	0.006	0.848	0.329	0.083	0.178
Compound_88	CCON=C(c1c(OC)ccc(c1OC)Cl)OC(=O)c1ccccc1	0.52	0.676	0.963	0.678	0.747	0.578	0.869	0.532	0.652	0.683	0.741
Compound_89	COC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)Cl	0.949	0.831	0.909	0.789	0.682	0.752	0.998	0.892	0.554	0.996	0.962
Compound_90	OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1	0.399	0.623	0.363	0.712	0.201	0.743	0.191	0.146	0.558	0.445	0.383
Compound_91	OC(c1cc(Br)c(c(c1)Br)N)CNC(C)(C)C	0.061	0.251	0.131	0.206	0.567	0.596	0.001	0.011	0.266	0.028	0.227
Compound_92	CCCC1O[C@H]2[C@](O1)(C(=O)CO)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C	0.952	1.0	0.041	0.974	0.83	0.908	0.326	0.797	0.333	0.421	0.415
Compound_93	CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C	0.42	0.789	0.071	0.577	0.124	0.756	0.107	0.056	0.375	0.342	0.174
Compound_94	CCC(Nc1c(cc(cc1N(=O)=O)C(C)(C)C)N(=O)=O)C	0.857	0.441	0.938	0.44	0.689	0.077	0.01	0.918	0.662	0.774	0.845
Compound_95	CCOP(=O)(SC(CC)C)SC(CC)C	0.909	0.093	0.759	0.532	0.162	0.112	0.999	0.407	0.471	0.991	0.824
Compound_96	CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C	0.696	0.187	0.015	0.041	0.12	0.11	0.002	0.297	0.052	0.032	0.157
Compound_97	CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1cccc2c1CCCC2	0.55	0.34	0.054	0.154	0.178	0.331	0.016	0.711	0.068	0.082	0.158
Compound_98	CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC	0.354	0.388	0.575	0.225	0.438	0.746	0.419	0.186	0.235	0.326	0.419
Compound_99	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl	0.324	0.302	0.126	0.217	0.373	0.645	0.017	0.164	0.419	0.135	0.402
Compound_100	CCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C	0.035	0.29	0.161	0.229	0.093	0.254	0.001	0.022	0.353	0.538	0.377
Compound_101	CCC(=O)O[C@@]1([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)C(=O)CCl	0.966	1.0	0.597	1.0	0.938	0.937	0.57	0.803	0.342	0.576	0.066
Compound_102	C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C	0.952	0.5	0.841	0.738	0.31	0.413	0.502	0.972	0.413	0.407	0.621
Compound_103	CCCCCC(OC(=O)COc1ccc(c2c1nccc2)Cl)C	0.625	0.645	0.564	0.628	0.373	0.386	0.267	0.856	0.522	0.869	0.761
Compound_104	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl	0.062	0.521	0.013	0.316	0.745	0.485	0.038	0.604	0.087	0.987	0.117
Compound_105	CCOP(=S)(c1ccccc1)Oc1ccc(cc1)C#N	0.86	0.708	0.455	0.709	0.884	0.266	0.925	0.711	0.567	0.69	0.832
Compound_106	CCON=C(C1=C(O)CC(CC1=O)C1CCCSC1)CCC	0.636	0.619	0.004	0.433	0.612	0.575	0.408	0.54	0.329	0.037	0.66
Compound_107	CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1	0.753	0.786	0.641	0.888	0.09	0.742	0.215	0.342	0.399	0.027	0.682
Compound_108	Cc1nc(Nc2ccccc2)nc(c1)C1CC1	0.818	0.815	0.82	0.649	0.589	0.898	0.055	0.973	0.27	0.726	0.713
Compound_109	CCSCCSP(=O)(OC)OC	0.843	0.052	0.916	0.612	0.165	0.068	0.985	0.097	0.292	0.981	0.725
Compound_110	OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1O)CO3	0.907	0.839	0.018	0.693	0.909	0.7	0.053	0.748	0.206	0.622	0.139
Compound_111	CNc1nc(NC(C)C)nc(n1)SC	0.858	0.149	0.734	0.394	0.048	0.095	0.001	0.009	0.498	0.599	0.514
Compound_112	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)C)C)C)C	0.952	1.0	0.677	1.0	0.767	0.928	0.009	0.2	0.129	0.567	0.057
Compound_113	CCOP(=S)(Oc1ccc(cc1Cl)Cl)OCC	0.96	0.608	0.986	0.744	0.414	0.135	0.851	0.78	0.646	0.997	0.508
Compound_114	CCN(C(=O)N1CCN(CC1)C)CC	0.088	0.333	0.124	0.54	0.02	0.015	0.001	0.014	0.368	0.544	0.046
Compound_115	CCNc1nc(NC(C(C)C)C)nc(n1)SC	0.815	0.09	0.689	0.371	0.048	0.109	0.001	0.054	0.57	0.835	0.515
Compound_116	Cc1ncc(n1C)N(=O)=O	0.16	0.178	0.148	0.366	0.093	0.073	0.001	0.291	0.858	0.903	0.81
Compound_117	CCCOC(=O)c1ccccc1C(=O)OCCC	0.801	0.096	0.712	0.607	0.068	0.039	0.974	0.025	0.425	0.692	0.5
Compound_118	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)NC)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C	0.87	0.94	0.044	0.47	0.905	0.898	0.067	0.995	0.929	0.474	0.146
Compound_119	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@@H]([C@@H](O3)C)NC(=O)C)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C	0.952	0.92	0.111	0.476	0.855	0.924	0.062	0.997	0.894	0.663	0.259
Compound_120	CCSCc1ccccc1OC(=O)NC	0.174	0.488	0.801	0.349	0.158	0.112	0.008	0.947	0.359	0.238	0.234
Compound_121	CNC(=O)Oc1ccccc1CS(=O)(=O)CC	0.218	0.473	0.26	0.417	0.07	0.108	0.026	0.991	0.397	0.125	0.302
Compound_122	CNC(=O)Oc1ccccc1CS(=O)CC	0.208	0.467	0.275	0.393	0.073	0.081	0.006	0.974	0.371	0.654	0.33
Compound_123	CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C	0.35	0.54	0.956	0.682	0.587	0.717	0.409	0.775	0.477	0.708	0.631
Compound_124	CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C	0.466	0.497	0.942	0.616	0.295	0.446	0.002	0.03	0.134	0.235	0.346
Compound_125	Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	0.149	0.693	0.739	0.794	0.905	0.688	0.237	0.901	0.658	0.754	0.946
Compound_126	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_127	CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C	0.318	0.621	0.985	0.721	0.905	0.636	0.968	0.958	0.223	0.459	0.817
Compound_128	COP(=O)(Oc1ccc(c(c1)C)S(=O)(=O)C)OC	0.693	0.493	0.953	0.729	0.067	0.282	0.848	0.107	0.401	0.974	0.346
Compound_129	N#Cc1c[nH]cc1c1cccc(c1Cl)Cl	0.803	0.551	0.93	0.642	0.55	0.64	0.093	0.311	0.934	0.543	0.846
Compound_130	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C	0.822	0.519	0.565	0.629	0.896	0.2	0.93	0.822	0.366	0.319	0.386
Compound_131	CSc1ccc(cc1C)OP(=O)(OC)OC	0.659	0.454	0.947	0.746	0.109	0.257	0.965	0.038	0.407	0.983	0.668
Compound_132	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F	0.283	0.312	0.152	0.337	0.192	0.61	0.465	0.933	0.294	0.04	0.46
Compound_133	Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1	0.551	0.49	0.364	0.737	0.458	0.563	0.874	0.554	0.393	0.011	0.642
Compound_134	c1coc(c1)c1nc2c([nH]1)cccc2	0.315	0.661	0.894	0.487	0.466	0.614	0.686	0.121	0.457	0.551	0.842
Compound_135	CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C	0.147	0.162	0.003	0.235	0.164	0.151	0.009	0.257	0.511	0.076	0.171
Compound_136	CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C	0.145	0.162	0.003	0.235	0.161	0.187	0.009	0.257	0.517	0.076	0.171
Compound_137	O=C1OC(CN1N=Cc1ccc(o1)N(=O)=O)CN1CCOCC1	0.053	0.498	0.128	0.075	0.5	0.551	0.013	0.868	0.399	0.681	0.087
Compound_138	CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C	0.94	0.67	0.087	0.706	0.34	0.123	0.988	0.779	0.567	0.246	0.647
Compound_139	CC(OC(=O)C(C)C)OC(=O)NCC1(CCCCC1)CC(=O)O	0.14	0.219	0.038	0.21	0.095	0.311	0.059	0.505	0.279	0.008	0.189
Compound_140	CCOCCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.953	0.574	0.872	0.752	0.37	0.227	0.858	0.908	0.443	0.62	0.698
Compound_141	C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl	0.214	0.355	0.403	0.485	0.558	0.593	0.98	0.92	0.276	0.436	0.095
Compound_142	OCc1ncc(n1C)N(=O)=O	0.101	0.157	0.034	0.367	0.087	0.092	0.001	0.028	0.542	0.008	0.692
Compound_143	CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@@]3([C@]2(C)[C@H](O)[C@H]1O)CO3)C	0.96	0.82	0.064	0.625	0.953	0.703	0.337	0.981	0.649	0.975	0.71
Compound_144	FC(c1ccc(cc1)/C=C/C(=NN=C1NCC(CN1)(C)C)/C=C/c1ccc(cc1)C(F)(F)F)(F)F	0.146	0.558	0.877	0.563	0.905	0.898	0.459	0.683	0.42	0.001	0.258
Compound_145	O=N(=O)c1cnc(n1C)C(O)(C)C	0.082	0.33	0.034	0.383	0.128	0.141	0.001	0.018	0.56	0.314	0.826
Compound_146	OCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C	0.053	0.33	0.257	0.181	0.116	0.254	0.001	0.022	0.21	0.026	0.215
Compound_147	OCCn1c(CO)ncc1N(=O)=O	0.06	0.27	0.049	0.366	0.115	0.112	0.002	0.124	0.255	0.238	0.61
Compound_148	CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C	0.522	0.503	0.988	0.602	0.28	0.167	0.043	0.043	0.425	0.231	0.228
Compound_149	COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)CCC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C	0.868	1.0	0.08	0.562	0.954	0.898	0.799	0.995	0.948	0.852	0.181
Compound_150	O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)N(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC(C)C)OC)OC(=O)C)C	0.053	0.726	0.046	0.004	0.685	0.898	0.002	0.88	0.351	0.201	0.505
Compound_151	COC1CC(OC(C1OC)C)OC1CC(OC1C1(C)CCC(O1)C1(C)CCC2(O1)CC(O)C(C(O2)C(C1OC(O)(CC(=O)O)C(C(C1OC)OC)C)C)C)C1OC(C)(O)C(CC1C)C	0.768	0.881	0.0	0.274	0.901	0.687	0.933	0.612	0.051	0.69	0.694
Compound_152	CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)(c1ccccc1)O)C	0.777	0.677	0.356	0.487	0.885	0.967	0.982	0.178	0.604	0.405	0.912
Compound_153	CCC(NCC(c1cc(Cl)c(c(c1)C(F)(F)F)N)O)(C)C	0.039	0.289	0.267	0.299	0.176	0.235	0.204	0.049	0.33	0.62	0.353
Compound_154	O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2	0.817	0.735	0.973	0.562	0.346	0.846	0.986	0.536	0.485	0.569	0.584
Compound_155	COC(=O)/C(=C/OP(=S)(OC)OC)/C	0.922	0.149	0.796	0.619	0.287	0.022	0.995	0.952	0.894	0.997	0.661
Compound_156	CNC(C(=O)c1ccccc1)C	0.056	0.132	0.37	0.307	0.004	0.059	0.002	0.045	0.279	0.338	0.119
Compound_157	CO[C@H]([C@@H]([C@H]1O[C@@]2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)[C@@H](C(=O)O)C	0.839	0.845	0.0	0.276	0.758	0.546	0.837	0.177	0.055	0.565	0.879
Compound_158	CO/N=C\1/C[C@]2(C[C@@H]3C[C@H](O2)C/C=C(\C)/C[C@@H](C)C=C/C=C\2/[C@]4([C@H](C(=O)O3)C=C(C)[C@H]([C@H]4OC2)O)O)O[C@@H]([C@H]1C)/C(=C/C(C)C)/C	0.797	0.91	0.212	0.677	0.949	0.93	0.57	0.993	0.666	0.407	0.604
Compound_159	COc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1	0.563	0.564	0.027	0.143	0.214	0.22	0.354	0.14	0.436	0.006	0.21
Compound_160	CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.979	1.0	0.058	0.739	0.944	0.898	0.037	0.966	0.098	0.996	0.591
Compound_161	CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H]([C@H](C[C@@H]1C)C)[C@H](C(=O)O)CC)C)O)C	0.727	0.929	0.001	0.382	0.969	0.898	0.961	0.607	0.251	0.871	0.931
Compound_162	CCN(/C(=C/N(=O)=O)/NC)Cc1ccc(nc1)Cl	0.119	0.49	0.013	0.148	0.127	0.276	0.004	0.021	0.066	0.184	0.699
Compound_163	NC(=O)N/N=C/c1ccc(o1)N(=O)=O	0.12	0.409	0.57	0.214	0.626	0.542	0.007	0.975	0.387	0.482	0.812
Compound_164	CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)[C@@H](C1)O)(C)C	0.639	0.69	0.171	0.584	0.8	0.433	0.27	0.957	0.78	0.993	0.918
Compound_165	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C	0.053	0.666	0.003	-0.012	0.341	0.607	0.006	0.057	0.189	0.186	0.087
Compound_166	CCOP(=S)(ON=C(c1ccccc1)C#N)OCC	0.713	0.47	0.915	0.503	0.515	0.192	0.999	0.847	0.119	0.7	0.703
Compound_167	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.965	1.0	0.072	0.984	0.611	0.908	0.033	0.049	0.117	0.212	0.076
Compound_168	CCN(CCOC(=O)c1ccc(cc1)N)CC	0.021	0.364	0.242	0.171	0.045	0.234	0.006	0.004	0.197	0.015	0.295
Compound_169	CCOC(=O)C(Oc1cccc(c1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.575	0.703	0.949	0.756	0.44	0.19	0.335	0.897	0.229	0.264	0.809
Compound_170	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)N(=O)=O	0.265	0.343	0.094	0.325	0.121	0.552	0.115	0.518	0.162	0.409	0.373
Compound_171	CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C	0.963	0.8	0.09	0.676	0.953	0.703	0.337	0.98	0.674	0.956	0.68
Compound_172	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C	0.653	0.827	0.154	0.378	0.445	0.898	0.984	0.669	0.759	0.966	0.362
Compound_173	COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC	0.93	0.56	0.985	0.747	0.709	0.259	0.983	0.53	0.861	0.997	0.745
Compound_174	Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F	0.333	0.504	0.664	0.749	0.892	0.934	0.997	0.993	0.345	0.958	0.918
Compound_175	CCCSC(=O)N(CCC)CCC	0.094	0.094	0.326	0.67	0.105	0.088	0.107	0.395	0.192	0.995	0.581
Compound_176	OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O	0.952	0.462	0.427	0.571	0.905	0.898	0.897	0.269	0.375	0.98	0.087
Compound_177	CC(c1n[nH]c(=O)n(c1=O)N)(C)C	0.28	0.465	0.238	0.458	0.17	0.181	0.035	0.014	0.729	0.023	0.278
Compound_178	CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C	0.034	0.384	0.02	0.107	0.056	0.236	0.001	0.002	0.344	0.006	0.398
Compound_179	OC(COc1cccc2c1cccc2)CNC(C)C	0.005	0.548	0.156	0.114	0.138	0.03	0.484	0.0	0.232	0.064	0.058
Compound_180	COCCc1ccc(cc1)OCC(CNC(C)C)O	0.007	0.334	0.014	0.154	0.078	0.09	0.005	0.021	0.058	0.002	0.007
Compound_181	Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	0.031	0.147	0.011	0.083	0.137	0.269	0.001	0.001	0.103	0.004	0.25
Compound_182	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_183	COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N	0.053	0.171	0.063	0.07	0.156	0.421	0.004	0.009	0.137	0.001	0.108
Compound_184	Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.04	0.191	0.009	0.066	0.146	0.579	0.012	0.001	0.091	0.002	0.068
Compound_185	O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C	0.093	0.86	0.017	0.151	0.862	0.886	0.006	0.158	0.317	0.476	0.837
Compound_186	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O	0.041	0.694	0.0	0.15	0.375	0.614	0.003	0.152	0.245	0.129	0.087
Compound_187	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O	0.122	0.593	0.0	0.115	0.263	0.411	0.002	0.048	0.133	0.208	0.237
Compound_188	COCCOCO/N=C/1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C	0.053	0.634	0.0	0.096	0.424	0.494	0.004	0.12	0.31	0.579	0.376
Compound_189	NC(=O)N1c2ccccc2C=Cc2c1cccc2	0.566	0.542	0.099	0.289	0.684	0.648	0.992	0.007	0.845	0.593	0.087
Compound_190	CCC1(C(=O)NCNC1=O)c1ccccc1	0.066	0.423	0.205	0.258	0.024	0.079	0.0	0.076	0.353	0.006	0.235
Compound_191	CNC(=CN(=O)=O)NCCSCc1ccc(o1)CN(C)C	0.053	0.436	0.0	0.154	0.177	0.357	0.002	0.008	0.345	0.03	0.599
Compound_192	OCCn1c(C)ncc1N(=O)=O	0.053	0.225	0.049	0.351	0.104	0.061	0.001	0.094	0.252	0.001	0.565
Compound_193	COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC	0.053	0.385	0.254	0.415	0.178	0.155	0.01	0.021	0.948	0.007	0.699
Compound_194	OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	0.091	0.31	0.155	0.272	0.774	0.689	0.999	0.012	0.219	0.014	0.527
Compound_195	COc1ccc2c(c1)ccc(c2)C(C(=O)O)C	0.021	0.764	0.035	0.398	0.462	0.785	0.974	0.165	0.502	0.256	0.67
Compound_196	CC(Cc1ccc(cc1)C(C(=O)O)C)C	0.023	0.075	0.005	0.181	0.065	0.027	0.064	0.023	0.058	0.061	0.045
Compound_197	OC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.076	0.163	0.281	0.313	0.093	0.043	0.064	0.005	0.058	0.077	0.087
Compound_198	OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C	0.053	0.58	0.033	0.2	0.247	0.555	0.278	0.062	0.172	0.17	0.475
Compound_199	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_200	OC(=O)c1ccccc1Nc1cccc(c1C)C	0.631	0.754	0.176	0.18	0.521	0.36	0.997	0.021	0.722	0.061	0.732