Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	CCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC	0.681	0.75	0.231	0.468	0.583	0.801	0.883	0.068	0.511	0.148	0.554
Compound_2	c1ccc2c(c1)CC1C2Nc2c1cccc2	0.332	0.616	0.976	0.539	0.301	0.276	0.152	0.853	0.449	0.976	0.655
Compound_3	[O-]C(=O)CN	0.141	0.042	0.058	0.255	0.029	0.002	0.0	0.039	0.189	0.007	0.466
Compound_4	CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl	0.437	0.531	0.016	0.238	0.317	0.664	0.267	0.007	0.433	0.013	0.094
Compound_5	O=C([C@@H]1C2CCC(N2C)C[C@@H]1c1ccc(cc1)Cl)Oc1ccccc1	0.212	0.518	0.125	0.266	0.386	0.319	0.008	0.337	0.272	0.271	0.81
Compound_6	OC(C(C1OC1)O)C1OC1	0.711	0.156	0.052	0.483	0.853	0.156	0.026	0.078	0.643	0.651	0.466
Compound_7	Clc1cc(Cl)cc(c1)N1C(=O)CC(C1=O)O	0.629	0.483	0.214	0.605	0.645	0.207	0.962	0.379	0.48	0.171	0.326
Compound_8	O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3	0.655	0.512	0.509	0.226	0.189	0.57	0.003	0.159	0.672	0.941	0.165
Compound_9	COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C	0.528	0.703	0.993	0.737	0.751	0.724	0.84	0.969	0.71	0.434	0.087
Compound_10	O=C(Oc1ccc(cc1)Br)/C=C/C(=O)O	0.887	0.249	0.474	0.463	0.637	0.603	0.741	0.765	0.575	0.76	0.826
Compound_11	OC(c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O	0.633	0.637	0.065	0.393	0.388	0.89	0.968	0.458	0.456	0.434	0.347
Compound_12	Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1	0.888	0.772	0.769	0.763	0.639	0.898	0.949	0.124	0.95	0.128	0.797
Compound_13	ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl	0.924	0.831	0.521	0.643	0.827	0.432	0.978	0.984	0.145	0.999	0.421
Compound_14	CC[N+](Cc1ccccc1Br)(C)C	0.224	0.505	0.159	0.453	0.099	0.733	0.008	0.4	0.575	0.497	0.078
Compound_15	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)C(=O)C)C(=O)C	0.989	0.87	0.402	0.599	0.821	0.874	0.021	0.878	0.264	1.0	0.215
Compound_16	OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O	0.266	0.22	0.034	0.212	0.103	0.152	0.012	0.547	0.117	0.569	0.006
Compound_17	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F	0.96	1.0	0.031	0.98	0.612	0.879	0.002	0.01	0.05	0.018	0.029
Compound_18	CN(CCOC(c1ccccn1)(c1ccccc1)C)C	0.047	0.426	0.008	0.114	0.059	0.234	0.001	0.004	0.402	0.001	0.108
Compound_19	N#CC(=Cc1cc(Br)c(c(c1)C(C)(C)C)O)C#N	0.709	0.43	0.458	0.659	0.683	0.717	0.045	0.989	0.664	0.903	0.938
Compound_20	[O-]C(=O)c1ccccc1O	0.743	0.197	0.611	0.428	0.128	0.031	0.078	0.099	0.127	0.409	0.591
Compound_21	OC(=O)CCC1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](SC(=O)C)CC2=CC(=O)CC[C@]12C	0.87	1.0	0.01	0.454	0.944	0.847	0.272	0.63	0.126	0.987	0.252
Compound_22	CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C	0.555	0.524	0.182	0.239	0.303	0.911	0.107	0.1	0.503	0.472	0.087
Compound_23	OC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.653	0.553	0.566	0.498	0.406	0.1	0.689	0.276	0.226	0.62	0.718
Compound_24	NC(=NCc1ccccc1)N	0.284	0.293	0.125	0.514	0.007	0.335	0.014	0.051	0.677	0.074	0.056
Compound_25	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_26	[O-]C(=O)[C@@H]1N2[C@H](O/C/1=C\CO)CC2=O	0.202	0.34	0.024	0.335	0.41	0.2	0.115	0.535	0.112	0.348	0.918
Compound_27	Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O	0.123	0.475	0.04	0.287	0.328	0.234	0.014	0.542	0.168	0.05	0.304
Compound_28	O/N=C/c1cc(/C=N\O)cc[n+]1COC[n+]1ccc(cc1)C(=O)N	0.147	0.536	0.142	0.268	0.037	0.894	0.004	0.031	0.401	0.055	0.644
Compound_29	CCCCc1ccc(nc1)C(=O)NCCN(CC)CC	0.198	0.365	0.036	0.08	0.017	0.257	0.001	0.061	0.196	0.066	0.025
Compound_30	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O	0.408	0.503	0.01	0.366	0.143	0.301	0.002	0.014	0.165	0.09	0.396
Compound_31	NC(=NCCN1CCCCCCC1)N	0.212	0.214	0.069	0.127	0.028	0.291	0.001	0.041	0.511	0.348	0.487
Compound_32	Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl	0.686	0.536	0.371	0.665	0.918	0.853	0.875	0.999	0.836	0.969	0.935
Compound_33	NC(=NC(=O)c1nc(Cl)c(nc1N)N)N	0.271	0.341	0.931	0.506	0.343	0.129	0.019	0.9	0.646	0.258	0.118
Compound_34	O=C(CCC(C(=O)O)N)NCC(=O)O	0.002	0.034	0.006	0.284	0.033	0.008	0.001	0.004	0.123	0.002	0.041
Compound_35	CCOC(=O)C#Cc1ccccc1	0.518	0.251	0.825	0.647	0.104	0.8	0.995	0.313	0.542	0.677	0.448
Compound_36	Cc1sc2c(c1)c(N)ncn2	0.43	0.816	0.98	0.54	0.079	0.673	0.026	0.946	0.878	0.29	0.035
Compound_37	O=c1c2ccccc2c2c3c1cccc3[nH]n2	0.71	0.78	0.998	0.735	0.852	0.73	0.989	0.928	0.721	0.503	0.946
Compound_38	O=C(c1ccc(cc1)OCCCc1[nH]cnc1)C1CC1	0.401	0.617	0.411	0.509	0.407	0.731	0.009	0.796	0.467	0.035	0.757
Compound_39	COc1cc2C[C@@H](c2cc1OC)CN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C	0.101	0.793	0.141	0.261	0.373	0.649	0.167	0.041	0.387	0.217	0.356
Compound_40	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O	0.701	0.583	0.266	0.36	0.254	0.28	0.016	0.727	0.048	0.544	0.313
Compound_41	ClC(P(=O)(O)O)(P(=O)(O)O)Cl	0.432	0.204	0.108	0.348	0.787	0.339	0.151	0.291	0.492	0.289	0.474
Compound_42	COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C	0.717	0.454	0.774	0.478	0.067	0.275	0.979	0.928	0.626	0.911	0.902
Compound_43	OC(=O)[C@@H]1NC[C@@H]2[C@H](C1)C[C@@H](CC2)Cc1n[nH]nn1	0.13	0.416	0.181	0.162	0.131	0.204	0.001	0.007	0.198	0.02	0.19
Compound_44	O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C	0.053	0.709	0.005	0.064	0.792	0.919	0.003	0.755	0.234	0.37	0.573
Compound_45	S[C@H]([C@@H](C(=O)O)S)C(=O)O	0.086	0.165	0.022	0.15	0.19	0.109	0.503	0.708	0.627	0.041	0.67
Compound_46	CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1	0.145	0.688	0.124	0.356	0.321	0.71	0.936	0.076	0.306	0.459	0.385
Compound_47	OCCONC(=O)c1cc2n(C)cnc2c(c1Nc1ccc(cc1F)Br)F	0.497	0.834	0.92	0.72	0.607	0.652	0.572	0.971	0.343	0.033	0.591
Compound_48	COCCOC[C@@H](C(=O)O)CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)O	0.146	0.449	0.035	0.285	0.06	0.692	0.274	0.209	0.399	0.006	0.152
Compound_49	COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1	0.314	0.812	0.759	0.642	0.198	0.914	0.075	0.08	0.404	0.012	0.119
Compound_50	Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O	0.24	0.819	0.746	0.614	0.962	0.895	0.93	0.647	0.238	0.464	0.955
Compound_51	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]1OC(=O)C)CO3	0.951	0.91	0.02	0.553	0.926	0.701	0.151	0.879	0.406	0.831	0.774
Compound_52	ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)(O)O)C)CCCl	0.952	0.742	0.027	0.447	0.964	0.694	0.181	0.392	0.147	0.821	0.776
Compound_53	O=C1Nc2ccc(cc2C(=NC1O)c1ccccc1)Cl	0.77	0.796	0.926	0.682	0.563	0.798	0.477	0.691	0.763	0.773	0.902
Compound_54	[OH-]	0.905	0.146	0.732	0.514	0.633	0.054	0.391	0.825	0.927	0.948	0.936
Compound_55	O[C@H](COc1ccc(cc1)O)CNC(C)C	0.015	0.231	0.007	0.182	0.285	0.063	0.008	0.001	0.196	0.007	0.003
Compound_56	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O	0.934	0.776	0.513	0.557	0.875	0.867	0.781	0.981	0.796	0.999	0.806
Compound_57	Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2	0.442	0.779	0.586	0.61	0.443	0.814	0.937	0.569	0.4	0.056	0.15
Compound_58	CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O	0.819	0.609	0.143	0.15	0.542	0.653	0.803	0.41	0.167	0.157	0.387
Compound_59	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@]2(O)c1ccoc1)C)C	0.66	0.888	0.006	0.526	0.86	0.745	0.873	0.17	0.417	0.861	0.719
Compound_60	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O	0.839	0.648	0.823	0.501	0.93	0.819	0.658	0.894	0.527	0.01	0.608
Compound_61	[O-]c1cccc2c1nccc2	0.742	0.783	0.966	0.522	0.124	0.241	0.122	0.954	0.46	0.999	0.997
Compound_62	[O-]c1cccc2c1nccc2	0.742	0.783	0.966	0.522	0.124	0.241	0.122	0.954	0.46	0.999	0.997
Compound_63	N[C@@H]1C[C@H]1c1ccccc1	0.053	0.38	0.157	0.36	0.034	0.146	0.003	0.016	0.418	0.419	0.087
Compound_64	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.997	1.0	0.095	0.831	0.89	0.884	0.015	0.252	0.092	0.998	0.5
Compound_65	O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.314	0.18	0.009	0.351	0.041	0.288	0.005	0.72	0.083	0.422	0.01
Compound_66	OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O	0.314	0.18	0.009	0.351	0.041	0.288	0.005	0.72	0.083	0.422	0.01
Compound_67	OCC(=O)O	0.422	0.048	0.026	0.201	0.048	0.073	0.554	0.708	0.171	0.024	0.336
Compound_68	OC[C@H]1OC([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H](C1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N	0.069	0.814	0.001	0.177	0.233	0.492	0.001	0.009	0.058	0.11	0.105
Compound_69	CCc1nccc(c1)C(=S)N	0.078	0.295	0.1	0.326	0.026	0.587	0.001	0.061	0.527	0.068	0.31
Compound_70	CC[C@@H]([C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C	0.358	0.603	0.027	0.225	0.614	0.195	0.004	0.011	0.083	0.066	0.071
Compound_71	COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC	0.165	0.788	0.383	0.124	0.035	0.564	0.004	0.004	0.463	0.03	0.459
Compound_72	CCCC(C(=O)[O-])CCC	0.887	0.025	0.11	0.326	0.044	0.003	0.988	0.693	0.394	0.997	0.9
Compound_73	CC[C@H](NCCN[C@H](CO)CC)CO	0.002	0.065	0.073	0.135	0.025	0.004	0.0	0.012	0.032	0.083	0.073
Compound_74	OC(=O)c1ccc(cc1)c1ccc(o1)/C=C/1\SC(=S)N(C1=O)Cc1ccccc1	0.312	0.513	0.628	0.52	0.141	0.935	0.917	0.906	0.417	0.811	0.274
Compound_75	CNc1ccccc1	0.908	0.217	0.971	0.498	0.058	0.048	0.211	0.967	0.846	0.973	0.343
Compound_76	CC(=O)NCCCS(=O)(=O)O	0.011	0.077	0.015	0.15	0.04	0.112	0.001	0.046	0.393	0.016	0.327
Compound_77	[O-]C(=O)[O-]	0.829	0.056	0.37	0.368	0.652	0.046	0.612	0.841	0.808	0.879	0.361
Compound_78	COc1ccc(cc1)/C=C/C(=O)O	0.844	0.242	0.398	0.444	0.455	0.731	0.669	0.272	0.818	0.32	0.117
Compound_79	CCC(C(=O)O)O	0.311	0.054	0.046	0.166	0.03	0.015	0.909	0.435	0.018	0.087	0.032
Compound_80	OCc1cc(O)c2c(c1)C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1	0.829	0.564	0.882	0.672	0.902	0.935	0.948	0.893	0.622	0.294	0.337
Compound_81	NC[C@@H](NC(=O)c1sc(c(c1)c1c(Cl)cnn1C)Cl)Cc1cccc(c1)F	0.436	0.552	0.352	0.536	0.588	0.667	0.963	0.157	0.488	0.01	0.442
Compound_82	CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C(/C/3=N/O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)CC[C@@H]([C@H](O1)C1CCCCC1)C	0.736	0.91	0.833	0.592	0.931	0.919	0.779	0.993	0.573	0.299	0.775
Compound_83	S=[Sn]	0.946	0.255	0.407	0.494	0.924	0.669	0.779	0.904	0.966	1.0	0.68
Compound_84	Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.053	0.731	0.726	0.883	0.926	0.94	0.038	0.586	0.462	0.994	0.29
Compound_85	OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C	0.453	0.143	0.206	0.44	0.367	0.223	0.607	0.129	0.511	0.12	0.894
Compound_86	Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O	0.737	0.568	0.937	0.442	0.899	0.098	0.954	0.976	0.177	0.07	0.867
Compound_87	OC(=O)c1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2	0.27	0.504	0.12	0.24	0.651	0.728	0.984	0.535	0.361	0.136	0.279
Compound_88	CC(CNC(C(c1ccccc1)O)c1ccccc1)C	0.004	0.409	0.004	0.15	0.032	0.162	0.003	0.003	0.064	0.027	0.067
Compound_89	O=C(OCC[N+](C)(C)C)NCCCCCCNC(=O)OCC[N+](C)(C)C	0.027	0.167	0.047	0.399	0.063	0.242	0.174	0.094	0.385	0.005	0.258
Compound_90	CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C	0.762	0.338	0.187	0.351	0.158	0.261	0.005	0.952	0.201	0.214	0.348
Compound_91	c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2	0.925	0.591	0.979	0.465	0.674	0.714	0.991	0.752	0.933	0.998	0.714
Compound_92	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.769	0.96	0.006	0.584	0.949	0.914	0.735	0.219	0.757	0.652	0.505
Compound_93	OC(=O)CCCCC1SSCC1	0.651	0.365	0.066	0.162	0.257	0.098	0.983	0.074	0.105	0.084	0.415
Compound_94	O=N(=O)OCCOCCOCCON(=O)=O	0.703	0.122	0.145	0.484	0.083	0.271	0.611	0.652	0.811	0.951	0.344
Compound_95	CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN	0.053	0.808	0.003	0.144	0.281	0.336	0.001	0.171	0.131	0.304	0.16
Compound_96	O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O	0.34	0.334	0.181	0.455	0.422	0.25	0.003	0.827	0.422	0.922	0.479
Compound_97	OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1	0.459	0.464	0.249	0.518	0.753	0.825	0.954	0.641	0.058	0.866	0.642
Compound_98	CCC1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl	0.053	0.297	0.006	0.064	0.456	0.587	0.003	0.043	0.267	0.009	0.092
Compound_99	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CN	0.471	0.553	0.042	0.229	0.664	0.663	0.977	0.014	0.371	0.181	0.487
Compound_100	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)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)OC	0.059	0.686	0.0	0.129	0.375	0.614	0.003	0.106	0.245	0.121	0.096
Compound_101	CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O	0.038	0.118	0.048	0.261	0.097	0.307	0.002	0.01	0.26	0.014	0.258
Compound_102	NCCC#N	0.209	0.124	0.033	0.34	0.095	0.021	0.001	0.077	0.488	0.07	0.574
Compound_103	OCC1OC(C(C1OP(=O)(OC(CNC(=O)CCC1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=NC(C(C1CC(=O)N)[N-]2)(C)C(C)(CC(=O)N)C5CCC(=O)N)/C)/C(C4CCC(=O)N)(C)CC(=O)N)/C(C3CCC(=O)N)(C)C)C)O)O)n1cnc2c1cc(C)c(c2)C	0.652	0.699	0.032	0.296	0.905	0.683	0.044	0.414	0.934	0.149	0.454
Compound_104	OCC(C(C(C1SCC(N1)C(=O)O)O)O)O	0.068	0.374	0.008	0.276	0.287	0.023	0.006	0.031	0.124	0.049	0.165
Compound_105	[Cl-]	0.954	0.093	0.752	0.552	0.685	0.048	0.904	0.866	0.975	0.999	0.936
Compound_106	[Cl-]	0.954	0.093	0.752	0.552	0.685	0.048	0.904	0.866	0.975	0.999	0.936
Compound_107	Clc1cccc(c1)N1CCN(C1=O)CCN1CC(C1)(C)C	0.454	0.622	0.77	0.232	0.717	0.499	0.804	0.35	0.558	0.165	0.286
Compound_108	CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C	0.233	0.312	0.083	0.24	0.013	0.574	0.002	0.959	0.692	0.13	0.045
Compound_109	OC(=O)CC/C=C/[C@@H]1CC=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@]12C[C@H](C)C[C@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)O	0.607	0.759	0.012	0.261	0.805	0.663	0.15	0.192	0.2	0.604	0.487
Compound_110	O=N(=O)c1ccccc1NCCC12CCCN2CCC1	0.505	0.435	0.618	0.347	0.453	0.213	0.002	0.955	0.485	0.004	0.718
Compound_111	ClCCN(C(=O)NC[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O)O)N=O	0.089	0.341	0.012	0.289	0.168	0.395	0.002	0.602	0.501	0.036	0.286
Compound_112	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.952	0.482	0.547	0.504	0.94	0.97	0.953	0.952	0.48	0.998	0.737
Compound_113	CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CCNCC1	0.535	0.483	0.491	0.408	0.232	0.559	0.073	0.327	0.274	0.003	0.221
Compound_114	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	0.137	0.423	0.129	0.298	0.261	0.174	0.12	0.118	0.404	0.972	0.5
Compound_115	C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.96	1.0	0.364	0.903	0.97	0.945	0.077	0.982	0.118	0.998	0.251
Compound_116	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_117	C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1	0.26	0.471	0.068	0.166	0.02	0.023	0.13	0.013	0.293	0.875	0.091
Compound_118	OCCC1C(C)(O)CCC2C1(C)CCCC2(C)C	0.921	0.688	0.187	0.527	0.512	0.43	0.602	0.273	0.256	0.869	0.384
Compound_119	O	0.885	0.134	0.433	0.496	0.633	0.054	0.391	0.897	0.948	0.948	0.881
Compound_120	NC(=NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NCC(C2)C)N	0.294	0.418	0.01	0.183	0.263	0.436	0.336	0.038	0.318	0.016	0.201
Compound_121	COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC	0.776	0.917	0.9	0.815	0.874	0.722	0.978	0.936	0.886	0.04	0.977
Compound_122	c1ccc2c(c1)[nH]c1c2ccnc1	0.619	0.717	0.95	0.499	0.275	0.728	0.077	0.17	0.97	0.861	0.961
Compound_123	Cc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C	0.308	0.665	0.973	0.757	0.068	0.499	0.994	0.943	0.491	0.07	0.943
Compound_124	CCOP(=S)(c1ccccc1)Oc1ccc(cc1)N(=O)=O	0.915	0.806	0.64	0.724	0.961	0.363	0.996	0.52	0.062	0.715	0.849
Compound_125	C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)Cc1cn3c(nc1C2)nc1c3cccc1	0.485	0.772	0.004	0.428	0.712	0.699	0.844	0.066	0.346	0.026	0.803
Compound_126	CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O	0.166	0.303	0.002	0.128	0.63	0.531	0.026	0.044	0.4	0.001	0.088
Compound_127	O=CC(=O)C	0.848	0.133	0.387	0.497	0.045	0.484	0.996	0.567	0.693	0.938	0.91
Compound_128	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C	0.804	0.736	0.337	0.528	0.813	0.657	0.991	0.852	0.95	0.913	0.718
Compound_129	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C	0.477	0.671	0.439	0.21	0.726	0.598	0.722	0.721	0.701	0.941	0.58
Compound_130	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O	0.331	0.795	0.533	0.527	0.932	0.545	0.331	0.344	0.334	0.023	0.622
Compound_131	CCCCCCCCCCCCC/C=C/C(C(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O[C@]1(C[C@H](O)[C@H]([C@@H](O1)C(C(CO[C@@]1(C[C@@H](O)[C@@H]([C@H](O1)C(C(CO)O)O)N)C(=O)O)O)O)N)C(=O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1NC(=O)C)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O)O)CNC(=O)CCCCCCCCCCCCCCCCC)O	0.539	0.723	-0.0	0.346	0.702	0.689	0.02	0.262	0.373	0.621	0.368
Compound_132	CC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.051	0.561	0.723	0.154	0.834	0.6	0.657	0.844	0.68	0.594	0.635
Compound_133	CCCCCN(C(=O)NCCCc1ccncc1)CCC12CC3CC(C2)CC(C1)C3	0.119	0.373	0.102	0.232	0.17	0.843	0.194	0.206	0.298	0.187	0.142
Compound_134	OC[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1	0.745	0.62	0.025	0.381	0.798	0.733	0.695	0.483	0.374	0.557	0.629
Compound_135	NC(=O)OCC[N+](C)(C)C	0.021	0.142	0.009	0.279	0.024	0.006	0.003	0.005	0.058	0.001	0.151
Compound_136	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)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)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)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)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)[C@H](O)C)C(C)C)CC(C)C)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)Cc1nc[nH]c1)CCCNC(=N)N)CC(C)C)CO)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCCNC(=N)N)CO)CC(C)C)CCC(=O)O)CCC(=O)O)CO)C)CC(=O)O)CCC(=O)O)C)CCC(=O)O)NC(=O)[C@@H](N)C	0.544	0.568	0.002	0.266	0.72	0.653	0.743	0.345	0.406	0.417	0.307
Compound_137	[Cl-]	0.954	0.093	0.752	0.552	0.685	0.048	0.904	0.866	0.975	0.999	0.936
Compound_138	O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C	0.053	0.185	0.017	0.049	0.447	0.138	0.001	0.316	0.034	0.524	0.068
Compound_139	CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OC)C(=O)O)O[C@@H]([C@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1OC)OC)OC)C(=O)O	0.583	0.709	0.013	0.289	0.783	0.667	0.58	0.604	0.111	0.363	0.335
Compound_140	CC(=C)C1CCC2(C1C1CCC3C(C1(C)CC2O)(C)CCC1C3(C)CCC(C1(C)C)O)C	0.944	0.99	0.028	0.657	0.953	0.832	0.172	0.967	0.308	0.998	0.921
Compound_141	Ic1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCOCC1	0.884	0.79	0.923	0.716	0.693	0.675	0.731	0.938	0.419	0.152	0.295
Compound_142	Fc1ccc(cc1)c1sc(cc1c1ccc(cc1)S(=O)(=O)C)Br	0.868	0.626	0.63	0.699	0.583	0.653	0.99	0.149	0.403	0.962	0.431
Compound_143	CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C	0.952	0.846	0.059	0.744	0.905	0.645	0.1	0.979	0.372	0.975	0.239
Compound_144	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(SC)nc2N	0.642	0.727	0.071	0.412	0.11	0.226	0.016	0.941	0.299	0.084	0.908
Compound_145	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2/C(=N/N=C/2\CC[C@@]3([C@@]56[C@H]2Oc2c6c(C[C@H]3N(CC5)CC=C)ccc2O)O)/CC4)c(cc1)O)O	0.674	0.677	0.19	0.373	0.85	0.65	0.014	0.656	0.214	0.198	0.288
Compound_146	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O	0.43	0.033	0.039	0.294	0.054	0.051	0.064	0.083	0.552	0.014	0.795
Compound_147	CN1C(=O)CC(C1=O)(C)c1ccccc1	0.182	0.438	0.404	0.541	0.021	0.081	0.053	0.024	0.532	0.001	0.4
Compound_148	CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C	0.044	0.736	0.012	0.1	0.912	0.098	0.019	0.015	0.042	0.468	0.239
Compound_149	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCCCCON(=O)=O)C	0.226	0.716	0.352	0.696	0.557	0.875	0.954	0.667	0.581	0.699	0.412
Compound_150	[O-]S(=S)(=O)[O-]	0.889	0.112	0.395	0.359	0.611	0.105	0.828	0.841	0.895	0.999	0.229
Compound_151	O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C	0.952	0.704	0.99	0.576	0.905	0.966	0.316	0.997	0.952	0.849	0.706
Compound_152	O=C(Nc1cc(F)c2c(c1O)C(=C1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)C(=O)N)O)O)CN1CCCC1	0.614	0.789	0.009	0.168	0.479	0.636	0.346	0.106	0.401	0.106	0.118
Compound_153	OCC1OC(OC2OC=CC3C2C2(CO)OC2C3OC(=O)c2ccc(c(c2)OC)O)C(C(C1O)O)O	0.683	0.493	0.138	0.583	0.932	0.674	0.7	0.158	0.433	0.473	0.522
Compound_154	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1	0.584	0.728	0.935	0.123	0.337	0.655	0.416	0.016	0.306	0.017	0.918
Compound_155	O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1	0.823	0.731	0.938	0.676	0.597	0.837	0.845	0.703	0.892	0.251	0.861
Compound_156	O=NN(CC(=O)C)CC(=O)C	0.119	0.093	0.253	0.453	0.035	0.045	0.01	0.489	0.59	0.189	0.572
Compound_157	ONc1ccc(c(c1)Cl)Cl	0.966	0.42	0.965	0.638	0.269	0.575	0.994	0.971	0.65	0.982	0.643
Compound_158	CC(c1cc(/C=C/2\SC(=N)NC2=O)cc(c1O)C(C)(C)C)(C)C	0.326	0.52	0.127	0.476	0.283	0.93	0.243	0.957	0.427	0.336	0.453
Compound_159	CC(=O)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	0.971	1.0	0.817	1.0	0.655	0.906	0.033	0.024	0.143	0.193	0.029
Compound_160	CC(=O)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	0.971	1.0	0.817	1.0	0.655	0.906	0.033	0.024	0.143	0.193	0.029
Compound_161	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C	0.576	0.636	0.93	0.583	0.882	0.675	0.997	0.626	0.414	0.175	0.572
Compound_162	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2/C(=N/NC(=O)c2ccccc2)/CC4)c(cc1)O)O	0.719	0.661	0.724	0.297	0.61	0.649	0.261	0.794	0.384	0.124	0.239
Compound_163	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](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_164	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_165	CCC1(C(=O)NC(=O)N(C1=O)C)c1ccccc1	0.071	0.556	0.127	0.258	0.028	0.056	0.001	0.043	0.233	0.001	0.101
Compound_166	NNc1nnc2c(c1)CN(CC2)C(=O)c1ccccc1	0.38	0.635	0.849	0.524	0.109	0.808	0.002	0.613	0.725	0.01	0.22
Compound_167	O=C(N1CCC2(C(C1)F)CCN(C2=O)C1=C(C)C(=O)OC1)OC(C)(C)C	0.318	0.589	0.346	0.701	0.243	0.229	0.442	0.988	0.395	0.987	0.674
Compound_168	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)CC[C@]12C	0.967	1.0	0.013	0.955	0.478	0.909	0.026	0.007	0.077	0.212	0.076
Compound_169	CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O	0.312	0.472	0.3	0.229	0.17	0.237	0.001	0.25	0.095	0.009	0.398
Compound_170	c1ccc(cc1)NN=Nc1ccccc1	0.638	0.778	0.993	0.601	0.513	0.886	0.997	0.806	0.844	0.963	0.629
Compound_171	CC(=O)OC(OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C)C	0.505	0.39	0.893	0.726	0.093	0.478	0.98	0.739	0.528	0.147	0.345
Compound_172	CCN(CCCN(C(=O)NCCN(CC)CC)CCS(=O)(=O)c1ccccc1)CC	0.111	0.235	0.012	0.088	0.125	0.344	0.034	0.002	0.402	0.04	0.101
Compound_173	Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(=O)[nH]c2c1cccc2	0.299	0.579	0.225	0.228	0.665	0.668	0.976	0.184	0.192	0.32	0.296
Compound_174	CCCCCCCN(CCCC(c1ccc(cc1)NS(=O)(=O)C)O)CC	0.12	0.329	0.093	0.244	0.068	0.792	0.055	0.024	0.44	0.175	0.4
Compound_175	FCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.823	0.502	0.616	0.629	0.642	0.563	0.993	0.836	0.786	0.954	0.676
Compound_176	O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1	0.998	0.648	0.99	0.545	0.958	0.89	1.0	0.986	0.747	1.0	0.967
Compound_177	CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3CC(=O)OC1	0.769	0.767	0.075	0.359	0.137	0.655	0.25	0.883	0.301	0.06	0.137
Compound_178	O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C	0.679	0.517	0.104	0.566	0.236	0.352	0.37	0.044	0.058	0.015	0.236
Compound_179	OC(=O)c1ccc(cc1)N	0.322	0.302	0.571	0.35	0.054	0.456	0.976	0.065	0.343	0.005	0.549
Compound_180	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O	0.693	0.557	0.027	0.493	0.82	0.657	0.748	0.817	0.526	0.15	0.177
Compound_181	OCCN(c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)NCC(CO)O)I)C(=O)CO	0.059	0.486	0.018	0.318	0.074	0.305	0.006	0.016	0.356	0.056	0.363
Compound_182	CCCCc1nc(C)c(c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CC(=S)N(C)C	0.36	0.578	0.161	0.655	0.272	0.893	0.908	0.566	0.684	0.818	0.293
Compound_183	CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC	0.386	0.523	0.908	0.458	0.224	0.463	0.107	0.093	0.471	0.069	0.62
Compound_184	OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C	0.639	0.604	0.03	0.696	0.911	0.953	0.87	0.61	0.68	0.94	0.756
Compound_185	[S-]C(=S)NCCNC(=S)[S-]	0.056	0.044	0.548	0.403	0.16	0.098	0.001	0.935	0.551	0.908	0.89
Compound_186	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.461	0.375	0.01	0.473	0.139	0.457	0.054	0.075	0.462	0.55	0.091
Compound_187	CCc1cccc(c1)N	0.708	0.223	0.902	0.594	0.075	0.161	0.99	0.763	0.809	0.904	0.31
Compound_188	CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C	0.288	0.554	0.056	0.275	0.251	0.675	0.022	0.339	0.33	0.454	0.371
Compound_189	OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N(C(=O)[C@H](NC1=O)Cc1ccccc1)C)C(C)C	0.497	0.385	0.01	0.12	0.045	0.33	0.025	0.038	0.378	0.02	0.107
Compound_190	OC[C@@H]1O[C@@H](OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O	0.671	0.758	0.002	0.586	0.675	0.652	0.743	0.122	0.388	0.646	0.778
Compound_191	CO[Si](O[Si](C)(C)C)(C)C	0.832	0.057	0.036	0.526	0.198	0.462	0.965	0.63	0.885	0.973	0.528
Compound_192	NC(=O)NC1N=C(NC1=O)O[Al]	0.041	0.243	0.065	0.281	0.014	0.125	-0.0	0.068	0.482	0.056	0.639
Compound_193	O=C(c1ccc2c(c1)nccn2)N1CCCCC1	0.195	0.647	0.341	0.522	0.047	0.612	0.13	0.089	0.481	0.522	0.309
Compound_194	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C	0.952	0.687	0.421	0.437	0.942	0.898	0.981	0.775	0.848	0.884	0.716
Compound_195	CN([C@H](Cc1ccccc1)C)Cc1ccccc1	0.015	0.451	0.073	0.136	0.055	0.884	0.336	0.503	0.376	0.033	0.076
Compound_196	O=C(C(c1ccccc1)(C1CCCC1)O)OC1CC[N+](C1)(C)C	0.043	0.554	0.017	0.533	0.065	0.038	0.015	0.011	0.058	0.0	0.046
Compound_197	NC(=NCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCN=C(N)N)C)CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CSSC[C@@H](C(=O)O)N)C)CCCN=C(N)N)N	0.059	0.052	0.002	0.289	0.457	0.454	0.005	0.005	0.299	0.279	0.175
Compound_198	O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C(=C1)C)C)CC[C@]1([C@H]3CC[C@@H]1O)C	0.983	0.977	0.03	0.817	0.938	0.904	0.01	0.999	0.064	0.996	0.767
Compound_199	O=c1cccc2n1C[C@@H]1CNC[C@H]2C1	0.344	0.564	0.01	0.291	0.191	0.401	0.0	0.05	0.453	0.041	0.317
Compound_200	O=CNc1coc2c(c1=O)cc(c(c2)NS(=O)(=O)C)Oc1ccccc1	0.952	0.891	0.875	0.551	0.576	0.572	0.91	0.232	0.441	0.309	0.747
Compound_201	COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O	0.832	0.674	0.859	0.736	0.798	0.201	0.882	0.633	0.882	0.737	0.833
Compound_202	CCCN(c1cc(C)nc2n1nc(c2c1cnc(cc1C)N(C)C)C)CCC	0.304	0.746	0.046	0.504	0.421	0.695	0.083	0.736	0.282	0.179	0.164
Compound_203	F[Sn]F	0.903	0.293	0.518	0.607	0.934	0.594	0.706	0.983	0.974	1.0	0.669
Compound_204	OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.028	0.373	0.294	0.079	0.389	0.817	0.0	0.088	0.153	0.041	0.157
Compound_205	COC1=CC(=O)C(=C1O)C(=O)/C=C/c1ccccc1	0.849	0.445	0.552	0.612	0.395	0.674	0.986	0.965	0.739	0.306	0.762
Compound_206	Nc1cc(N)c(cc1N)N	0.902	0.385	0.967	0.573	0.159	0.435	0.881	0.488	0.964	0.983	0.8
Compound_207	O=C(O[C@@H](C(=O)[O-])Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)[O-])Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O	0.726	0.526	0.155	0.564	0.992	0.474	0.924	0.837	0.355	0.476	0.978
Compound_208	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C	0.974	0.413	0.923	0.639	0.864	0.795	0.74	0.95	0.968	0.995	0.741
Compound_209	CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(=O)N	0.024	0.446	0.011	0.4	0.183	0.016	0.163	0.921	0.183	0.642	0.366
Compound_210	COc1cc2CCN(Cc2cc1OC)c1cc(N)c2c(n1)cc(c(c2)OC)OC	0.342	0.698	0.828	0.529	0.77	0.808	0.558	0.724	0.636	0.026	0.625
Compound_211	CSCCC(C(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)C	0.416	0.593	0.009	0.38	0.446	0.79	0.079	0.01	0.379	0.015	0.153
Compound_212	O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)C(CNC(C)(C)C)O	0.062	0.449	0.004	0.072	0.02	0.025	0.001	0.004	0.286	0.001	0.095
Compound_213	OCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(O2)(C)CCCC(CCCC(CCCC(C)C)C)C	0.952	0.532	0.241	0.573	0.5	0.132	0.876	0.178	0.37	0.721	0.683
Compound_214	CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O	0.156	0.319	0.381	0.352	0.173	0.114	0.001	0.143	0.95	0.002	0.918
Compound_215	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O	0.834	0.915	0.007	0.685	0.542	0.885	0.007	0.096	0.039	0.184	0.136
Compound_216	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.952	0.953	0.02	0.871	0.905	0.898	0.989	0.979	0.95	0.008	0.918
Compound_217	OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.952	0.953	0.02	0.871	0.905	0.898	0.989	0.979	0.95	0.008	0.918
Compound_218	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.952	0.953	0.02	0.871	0.905	0.898	0.989	0.979	0.95	0.008	0.918
Compound_219	CC[C@H](/C=C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)O	0.656	0.068	0.283	0.152	0.615	0.087	0.498	0.526	0.106	0.288	0.037
Compound_220	CN1CCN(CC1)c1cccc2c1[nH]cc2S(=O)(=O)c1ccccc1	0.235	0.607	0.339	0.181	0.459	0.663	0.729	0.031	0.485	0.124	0.116
Compound_221	OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C	0.977	0.96	0.018	0.646	0.954	0.962	0.008	0.563	0.322	0.928	0.318
Compound_222	OC[C@H]([C@H]([C@@H]([C@H](C=O)F)O)O)O	0.496	0.093	0.066	0.543	0.122	0.453	0.008	0.253	0.154	0.124	0.242
Compound_223	COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N	0.088	0.171	0.037	0.098	0.081	0.448	0.005	0.004	0.232	0.001	0.146
Compound_224	OC(=O)Cc1csc(n1)c1ccc(cc1)Cl	0.517	0.57	0.82	0.413	0.403	0.77	0.997	0.552	0.28	0.004	0.156
Compound_225	[In]	0.954	0.114	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.643
Compound_226	OC(=O)CCC(=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	0.955	1.0	0.028	0.836	0.677	0.923	0.096	0.024	0.388	0.236	0.041
Compound_227	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_228	CCCCCOc1cc2c(cc1c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)CCC2(C)C	0.825	0.564	0.21	0.541	0.973	0.997	0.674	0.967	0.522	0.99	0.922
Compound_229	NCCc1c[nH]c2c1cccc2	0.095	0.342	0.825	0.386	0.238	0.655	0.014	0.095	0.403	0.007	0.229
Compound_230	O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O	0.137	0.754	0.005	0.189	0.835	0.721	0.005	0.953	0.058	0.156	0.766
Compound_231	CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(Cl)cc2	0.093	0.869	0.409	0.092	0.559	0.487	0.629	0.064	0.714	0.085	0.087
Compound_232	CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)c1ccc(cc1O)O)C	0.832	0.746	0.285	0.679	0.998	0.997	0.987	0.935	0.457	0.437	0.782
Compound_233	CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)[C@@H](Cl)C)C	0.788	0.343	0.002	0.179	0.655	0.336	0.007	0.442	0.365	0.461	0.364
Compound_234	CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC	0.815	0.321	0.049	0.581	0.861	0.966	0.998	0.976	0.909	1.0	0.714
Compound_235	OCC(COC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F)O	0.072	0.647	0.921	0.618	0.776	0.371	0.966	0.092	0.334	0.013	0.832
Compound_236	NCCSSCCN	0.201	0.085	0.052	0.402	0.045	0.022	0.002	0.012	0.344	0.408	0.616
Compound_237	CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC	0.521	0.02	0.127	0.52	0.063	0.208	0.938	0.809	0.419	0.98	0.299
Compound_238	Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)CC1CC1	0.692	0.649	0.033	0.309	0.844	0.655	0.078	0.045	0.124	0.848	0.639
Compound_239	CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.976	1.0	0.367	0.782	0.912	0.898	0.259	0.957	0.159	0.999	0.186
Compound_240	C[C@@H]1CCC[C@@H](N1CCCC(c1ccccn1)(c1ccccc1)O)C	0.04	0.508	0.041	0.074	0.075	0.532	0.001	0.022	0.251	0.006	0.316
Compound_241	CCCN[C@H]1CCc2c(C1)sc(n2)N	0.377	0.395	0.064	0.175	0.093	0.6	0.001	0.088	0.419	0.739	0.104
Compound_242	OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O	0.253	0.045	0.026	0.169	0.054	0.051	0.064	0.511	0.523	0.003	0.604
Compound_243	CCC(C(=O)O[C@@]1(C=O)C[C@@H](C)C=C2[C@H]1[C@@H](CCC1C[C@@H](O)CC(=O)O1)C(C=C2)C)(C)C	0.942	0.93	0.015	0.763	0.608	0.788	0.045	0.996	0.38	0.834	0.213
Compound_244	COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C	0.263	0.749	0.175	0.35	0.713	0.794	0.17	0.023	0.216	0.19	0.415
Compound_245	CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(=O)(=O)N	0.053	0.406	0.021	0.063	0.554	0.601	0.033	0.061	0.273	0.015	0.167
Compound_246	CC(Oc1ccc2c(c1)oc1c(c2=O)cc(cc1)C(=O)O)C	0.829	0.808	0.915	0.508	0.443	0.343	0.983	0.895	0.791	0.591	0.664
Compound_247	N#Cc1ccc(nc1)NCCNc1ncc(c(n1)c1ccc(cc1Cl)Cl)c1ncc([nH]1)C	0.319	0.549	0.794	0.611	0.735	0.674	0.966	0.326	0.335	0.02	0.358
Compound_248	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_249	N#CNC(=NC)NCCSCc1nc[nH]c1C	0.155	0.414	0.592	0.251	0.344	0.782	0.0	0.047	0.246	0.005	0.087
Compound_250	NC(=O)N	0.463	0.098	0.047	0.244	0.484	0.02	0.031	0.029	0.785	0.259	0.243
Compound_251	COC(=O)CCc1ccc(cc1)OCC(CNC(C)C)O	0.015	0.535	0.025	0.236	0.097	0.044	0.011	0.04	0.259	0.005	0.015
Compound_252	CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](CCc1ccccc1)O)O	0.489	0.535	0.199	0.377	0.393	0.728	0.001	0.858	0.218	0.042	0.028
Compound_253	COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C	0.743	0.785	0.024	0.267	0.781	0.936	0.308	0.229	0.091	0.144	0.5
Compound_254	C=CC1=C(C)C2=Cc3[n-]c(c(c3C=C)C)C=C3N=C(C=c4[n-]c(=CC1=N2)c(C)c4CCC(=O)[O-])C(=C3C)CCC(=O)[O-]	0.616	0.541	0.979	0.439	0.582	0.647	0.935	0.954	0.255	0.769	0.977
Compound_255	CCCCCCCC(=O)[C@H]1C(=O)O[C@@]2([C@@H]1CC1=C(C2=O)COC(=C1)/C=C/C)C	0.84	1.0	0.157	0.61	0.077	0.429	0.833	0.881	0.414	0.951	0.559
Compound_256	O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.802	0.819	0.708	0.39	0.851	0.653	0.958	0.752	0.81	0.909	0.96
Compound_257	O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.802	0.819	0.708	0.39	0.851	0.653	0.958	0.752	0.81	0.909	0.96
Compound_258	OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O	0.089	0.723	0.631	0.282	0.981	0.99	0.081	0.874	0.569	0.123	0.087
Compound_259	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)O)O	0.291	0.335	0.036	0.246	0.035	0.188	0.007	0.017	0.263	0.041	0.087
Compound_260	CCC1C2Cc3c(C1(CC)CCN2CC1CC1=C)cc(cc3)O	0.235	0.739	0.091	0.338	0.6	0.831	0.004	0.481	0.392	0.596	0.894
Compound_261	O=CN1c2c(OC)c(ccc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.78	0.819	0.692	0.38	0.798	0.653	0.945	0.715	0.447	0.909	0.96
Compound_262	CC1CS(=O)(=O)CCN1/N=C/c1ccc(o1)N(=O)=O	0.053	0.523	0.042	0.375	0.412	0.593	0.007	0.977	0.405	0.285	0.342
Compound_263	C=CCOc1ccc(cc1Cl)CC(=O)O	0.175	0.503	0.706	0.501	0.905	0.533	0.969	0.876	0.221	0.898	0.087
Compound_264	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	0.238	0.587	0.118	0.304	0.341	0.714	0.002	0.078	0.219	0.002	0.179
Compound_265	Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)O	0.712	0.382	0.023	0.303	0.427	0.433	0.039	0.007	0.368	0.006	0.508
Compound_266	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1	0.45	0.583	0.013	0.074	0.49	0.13	0.025	0.049	0.399	0.0	0.146
Compound_267	Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3	0.954	0.549	0.944	0.62	0.852	0.772	0.989	0.987	0.91	0.998	0.918
Compound_268	Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O	0.929	0.89	0.986	0.76	0.928	0.73	0.864	0.992	0.898	0.011	0.645
Compound_269	CCC#CC[C@@H]([C@@H](C#C[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/COCC(=O)O)/C2)O)C	0.916	0.596	0.008	0.4	0.529	0.782	0.79	0.907	0.301	0.949	0.163
Compound_270	[O-]S(=O)(=O)[O-]	0.889	0.122	0.395	0.359	0.537	0.09	0.561	0.841	0.583	0.997	0.226
Compound_271	COCC(O)C	0.545	0.055	0.061	0.48	0.062	0.062	0.877	0.272	0.24	0.188	0.511
Compound_272	Nc1nc2c(n1C)ccc1c2cccn1	0.442	0.682	0.943	0.407	0.436	0.098	0.089	0.394	0.91	0.644	0.622
Compound_274	CCCCCCCCCCCCOCCOS(=O)(=O)[O-]	0.966	0.065	0.039	0.475	0.102	0.263	0.997	0.867	0.093	0.994	0.374
Compound_275	CN(CCc1ccc(c(c1)Cl)Cl)CCN1CCCC1	0.072	0.563	0.48	0.069	0.061	0.297	0.061	0.612	0.503	0.116	0.067
Compound_276	c1ccc(cc1)C#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.605	0.471	0.783	0.569	0.94	0.84	1.0	0.854	0.897	0.998	0.761
Compound_277	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_278	O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2	0.25	0.566	0.053	0.521	0.559	0.739	0.098	0.452	0.442	0.663	0.414
Compound_279	OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N	0.015	0.238	0.002	0.219	0.016	0.051	0.0	0.004	0.123	0.067	0.725
Compound_280	CNCCc1c[nH]c2c1cc(O)cc2	0.176	0.484	0.623	0.216	0.478	0.654	0.001	0.119	0.458	0.04	0.159
Compound_281	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O	0.683	0.679	0.79	0.085	0.348	0.459	0.003	0.542	0.058	0.007	0.373
Compound_282	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O	0.505	0.204	0.01	0.746	0.107	0.116	0.076	0.088	0.044	0.043	0.394
Compound_283	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_284	CCCN(C1CCc2c(C1)c(O)ccc2)CCC	0.138	0.54	0.627	0.26	0.121	0.29	0.008	0.176	0.401	0.897	0.619
Compound_285	FCC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C	0.319	0.575	0.379	0.358	0.049	0.492	0.098	0.82	0.5	0.659	0.495
Compound_286	O=c1ccoc(c1[O-])C	0.814	0.247	0.388	0.409	0.105	0.383	0.997	0.294	0.827	0.151	0.648
Compound_287	CNC[C@@H](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_288	Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C	0.255	0.581	0.265	0.374	0.472	0.639	0.034	0.768	0.444	0.004	0.232
Compound_289	[Be]	0.952	0.097	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.839
Compound_290	Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl	0.436	0.745	0.964	0.686	0.617	0.79	0.101	0.11	0.864	0.277	0.087
Compound_291	NCCCNCCCCN	0.05	0.087	0.017	0.354	0.012	0.013	0.0	0.023	0.289	0.071	0.228
Compound_292	Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O)O	0.489	0.786	0.961	0.808	0.637	0.533	0.956	0.995	0.989	0.298	0.863
Compound_293	O=c1cc(n(n1c1ccccc1)C)C	0.053	0.293	0.061	0.282	0.138	0.196	0.031	0.017	0.672	0.027	0.16
Compound_294	COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Cl)cc(c1OC)Cl	0.127	0.518	0.013	0.307	0.48	0.619	0.114	0.525	0.441	0.227	0.332
Compound_295	CCCCCCOc1cc(C)c(c(c1C)C)O	0.549	0.531	0.269	0.606	0.53	0.194	0.183	0.948	0.851	0.962	0.97
Compound_296	COC(=O)[C@@H]1C2=c3c(=C1[O-])c(c([n-]3)C=C1N=C(C(=C1CC)C)C=C1N=C(C=C3N=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]3C)C(=C1C=C)C)C	0.715	0.699	1.001	0.555	0.728	0.684	0.813	0.947	0.163	0.89	0.893
Compound_297	Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.775	0.478	0.973	0.659	0.736	0.898	0.919	0.994	0.445	0.359	0.087
Compound_298	CCOP(=S)(O/N=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_299	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C	0.823	1.0	0.006	0.981	0.93	0.908	0.619	0.029	0.259	0.225	0.104
Compound_300	CCC	0.862	0.105	0.287	0.51	0.059	0.017	0.986	0.797	0.868	0.998	0.806
Compound_301	C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12	0.982	0.99	0.085	0.528	0.963	0.898	0.079	0.99	0.109	0.992	0.664
Compound_302	C[Hg]C	0.903	0.178	0.287	0.51	0.779	0.541	0.917	0.797	0.933	0.995	0.851
Compound_303	[O-]C(=O)C(c1ccc(c(c1)F)c1ccccc1)C	0.294	0.25	0.196	0.501	0.1	0.056	0.987	0.151	0.38	0.817	0.333
Compound_304	CC[C@H](NCCN[C@H](CO)CC)CO	0.002	0.065	0.073	0.135	0.025	0.004	0.0	0.012	0.032	0.083	0.073
Compound_305	c1ccc(cn1)C1=NCCCC1	0.276	0.467	0.427	0.497	0.06	0.57	0.003	0.031	0.609	0.032	0.278
Compound_306	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COC(=O)C	0.753	0.29	0.106	0.505	0.593	0.115	0.427	0.018	0.58	0.362	0.94
Compound_307	Clc1ccc(c(c1Cl)Cl)c1cccc(c1Cl)Cl	0.989	0.389	0.987	0.758	0.776	0.595	0.991	0.732	0.936	0.995	0.816
Compound_308	CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C	0.958	0.9	0.035	0.641	0.959	0.701	0.252	0.934	0.834	0.915	0.758
Compound_309	Cc1cc(C)cc(c1)C	0.813	0.119	0.897	0.556	0.02	0.03	0.978	0.804	0.883	0.998	0.16
Compound_310	OC(COc1cccc2c1N(CCC2)C(=O)c1cccnc1)CNC(C)C	0.387	0.613	0.035	0.179	0.059	0.255	0.037	0.101	0.344	0.007	0.164
Compound_311	CC(=O)OCC1OC([S-])C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.91	0.496	0.573	0.665	0.298	0.148	0.981	0.195	0.943	0.01	0.922
Compound_312	COC(=O)/C=C/c1ccc(c(c1)OC)O	0.891	0.281	0.674	0.804	0.595	0.067	0.66	0.83	0.713	0.88	0.195
Compound_313	NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N	0.053	0.314	0.046	0.265	0.189	0.657	0.015	0.041	0.058	0.005	0.335
Compound_314	CC(Cc1ccc2c(c1)cc[nH]2)N	0.172	0.503	0.795	0.427	0.259	0.659	0.028	0.261	0.711	0.149	0.469
Compound_315	OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O	0.474	0.255	0.017	0.237	0.222	0.855	0.004	0.044	0.058	0.095	0.087
Compound_316	CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@@H](Cl)C)C	0.814	0.294	0.013	0.146	0.488	0.233	0.007	0.442	0.359	0.163	0.33
Compound_317	CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)C(Cl)C)C	0.814	0.294	0.013	0.146	0.488	0.233	0.007	0.442	0.359	0.163	0.33
Compound_318	CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H]([C@H]([C@@H]1NOS(=O)(=O)O)O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)O)OC	0.482	0.647	0.011	0.313	0.424	0.566	0.002	0.428	0.134	0.284	0.48
Compound_319	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.878	0.958	0.026	0.546	0.799	0.926	0.007	0.448	0.058	0.988	0.358
Compound_320	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO	0.376	0.425	0.016	0.341	0.872	0.708	0.228	0.031	0.34	0.708	0.211
Compound_321	OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)N)Cc1ccc(cc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1	0.704	0.608	0.527	0.495	0.858	0.691	0.969	0.517	0.394	0.565	0.451
Compound_322	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC	0.298	0.644	0.056	0.713	0.053	0.898	0.255	0.848	0.914	0.054	0.641
Compound_323	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCN1CCCCC1)c1ccc(cc1)O	0.773	0.478	0.21	0.755	0.789	0.768	0.938	0.931	0.565	0.791	0.844
Compound_324	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N	0.053	0.464	0.039	0.373	0.905	0.898	0.96	0.068	0.076	0.079	0.301
Compound_325	CCN(C(=S)SSC(=S)N(CC)CC)CC	0.206	0.168	0.353	0.598	0.208	0.898	0.037	0.714	0.95	0.999	0.607
Compound_326	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)CNS(=O)(=O)N)O	0.497	0.438	-0.0	0.191	0.444	0.257	0.002	0.014	0.3	0.01	0.378
Compound_327	CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(C2=O)cccc1O	0.764	0.686	0.622	0.505	0.859	0.869	0.977	0.444	0.391	0.837	0.204
Compound_328	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C	0.043	0.135	0.014	0.041	0.368	0.083	0.001	0.212	0.025	0.467	0.064
Compound_329	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C	0.207	0.577	0.001	0.264	0.045	0.287	0.003	0.075	0.175	0.323	0.435
Compound_330	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.037	0.114	0.0	0.052	0.154	0.036	0.022	0.052	0.047	0.011	0.077
Compound_331	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
Compound_332	N1CCNCC1	0.041	0.057	0.038	0.368	0.006	0.001	0.0	0.022	0.119	0.011	0.087
Compound_333	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C	0.983	0.93	0.034	0.77	0.898	0.901	0.007	0.972	0.221	0.997	0.66
Compound_334	OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N	0.047	0.197	0.015	0.392	0.3	0.078	0.004	0.712	0.08	0.015	0.476
Compound_335	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(=C)CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O	0.708	0.96	0.069	0.563	0.93	0.881	0.471	0.734	0.81	0.538	0.5
Compound_336	NO	0.859	0.194	0.824	0.508	0.613	0.06	0.103	0.723	0.862	0.704	0.488
Compound_337	Oc1ccc(cc1)NC(=O)c1ccc(cc1O)O	0.858	0.856	0.99	0.869	0.803	0.948	0.971	0.674	0.904	0.79	0.715
Compound_339	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_340	Fc1ccc(cc1)CNc1ncnc2c1cc(F)cc2	0.409	0.693	0.978	0.496	0.802	0.794	0.69	0.507	0.866	0.34	0.246
Compound_341	CCCC(C1(CC)C(=O)NC(=NC1=O)[S-])C	0.115	0.48	0.129	0.435	0.045	0.224	0.003	0.088	0.419	0.837	0.461
Compound_342	CCC(=O)O[C@H]1[C@@H](O[C@@H](C[C@@H]1N(C)C)C)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)O)C)C)O)(C)O	0.056	0.694	0.0	0.18	0.4	0.568	0.004	0.64	0.058	0.129	0.087
Compound_343	O1CC1c1ccccc1	0.311	0.3	0.857	0.538	0.228	0.288	0.996	0.149	0.805	0.986	0.817
Compound_344	OC(COc1ccc(cc1C(=O)C)NC(=O)C)CNC(C)C	0.041	0.599	0.003	0.198	0.148	0.311	0.003	0.001	0.236	0.025	0.082
Compound_345	CCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O	0.79	0.494	0.247	0.2	0.67	0.033	0.956	0.049	0.359	0.96	0.114
Compound_346	OCOCCOCCO	0.663	0.092	0.051	0.48	0.073	0.317	0.088	0.359	0.249	0.763	0.52
Compound_347	CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C	0.66	0.496	0.967	0.551	0.122	0.172	0.027	0.624	0.543	0.615	0.375
Compound_348	[OH-]	0.905	0.146	0.732	0.514	0.633	0.054	0.391	0.825	0.927	0.948	0.936
Compound_349	CC(=O)NCCS	0.041	0.066	0.021	0.221	0.029	0.029	0.002	0.025	0.499	0.045	0.435
Compound_350	CCCCCCCCCCCCCC(=O)OC(C)C	0.902	0.021	0.232	0.583	0.093	0.071	0.999	0.133	0.586	0.999	0.833
Compound_351	CN=C(N1N=C([C@H](C1)c1ccccc1)c1ccc(cc1)Cl)NS(=O)(=O)c1ccc(cc1)Cl	0.295	0.483	0.34	0.264	0.5	0.821	0.461	0.559	0.316	0.136	0.513
Compound_352	O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N	0.076	0.518	0.009	0.162	0.02	0.303	0.002	0.013	0.218	0.043	0.069
Compound_353	OC(c1ccccc1)C1CCN(CC1)CCc1ccccc1	0.007	0.219	0.047	0.097	0.06	0.499	0.001	0.006	0.097	0.343	0.017
Compound_354	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.806	0.96	0.002	0.55	0.978	0.887	0.879	0.481	0.665	0.819	0.1
Compound_355	O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C	0.078	0.208	0.046	0.672	0.075	0.01	0.037	0.09	0.334	0.025	0.245
Compound_356	O=C(C1=C(O)[C@H]2[C@]34[C@](C1)(O)[C@@H](Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1)NC(c1onc(n1)c1ccccc1)(C)C	0.675	0.616	0.639	0.346	0.802	0.675	0.24	0.81	0.312	0.168	0.25
Compound_357	O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C1CCN(CC1)Cc1ccccn1)c1cn(c2c1cccc2)C	0.645	0.665	0.22	0.357	0.905	0.098	0.994	0.069	0.629	0.078	0.204
Compound_358	CCNCCCCNCC1CC1CNCCCCNCC	0.061	0.19	0.026	0.317	0.061	0.114	0.112	0.042	0.375	0.827	0.14
Compound_359	COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O	0.619	0.592	0.606	0.578	0.093	0.693	0.882	0.92	0.417	0.762	0.5
Compound_360	NC[C@@H](NC(=O)c1oc(c(c1)c1c(Cl)cnn1C)Cl)Cc1ccc(c(c1)F)F	0.373	0.617	0.706	0.544	0.5	0.601	0.85	0.418	0.485	0.013	0.533
Compound_361	CCCCCCCCCCCCN1CCCCCC1=O	0.902	0.343	0.294	0.524	0.094	0.499	0.985	0.092	0.604	0.965	0.523
Compound_362	OC(=O)CCS[C@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C	0.936	0.479	0.96	0.499	0.909	0.893	0.962	0.605	0.887	0.134	0.383
Compound_363	CC(=O)Oc1ccc(cc1I)Oc1c(I)cc(cc1I)C(=O)O	0.645	0.467	0.161	0.483	0.979	0.801	0.965	0.382	0.362	0.783	0.752
Compound_364	C1CCn2c(CC1)nnn2	0.276	0.449	0.043	0.328	0.144	0.499	0.002	0.861	0.828	0.282	0.344
Compound_365	CCCC(C1(CC=C)C(=O)[N-]C(=O)NC1=O)C	0.267	0.436	0.12	0.365	0.184	0.071	0.001	0.697	0.378	0.397	0.4
Compound_366	Cl[Sn]Cl	0.914	0.276	0.518	0.607	0.943	0.68	0.892	0.983	0.978	1.0	0.674
Compound_367	CCOc1ccc2c(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)[O-])(C)C)cccc2	0.114	0.271	0.139	0.243	0.309	0.098	0.404	0.982	0.383	0.774	0.236
Compound_368	COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)c1ccccc1	0.084	0.498	0.067	0.327	0.011	0.069	0.04	0.037	0.114	0.082	0.04
Compound_369	CCC(c1ccc(cc1)N1Cc2c(C1=O)cccc2)C(=O)O	0.491	0.779	0.081	0.431	0.329	0.91	0.911	0.042	0.813	0.156	0.097
Compound_370	N#CNC(=NCc1ccc(nc1)Cl)C	0.207	0.337	0.128	0.442	0.031	0.227	0.018	0.125	0.282	0.063	0.065
Compound_371	COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)N	0.204	0.664	0.007	0.309	0.015	0.381	0.004	0.238	0.337	0.004	0.106
Compound_372	Nc1ccc2c(n1)n1cccc(c1n2)C	0.304	0.777	0.214	0.447	0.434	0.657	0.016	0.117	0.834	0.549	0.287
Compound_373	Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O	0.978	0.754	0.936	0.77	0.924	0.871	0.92	0.977	0.321	0.96	0.756
Compound_374	NC(=O)[C@H]([C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)CCC(F)(F)F)CCC(F)(F)F	0.694	0.589	0.033	0.317	0.92	0.655	0.48	0.492	0.468	0.035	0.262
Compound_375	NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)Cc1ccccc1)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H](C(O)C)NC(=O)[C@@H](NC(=O)CCCCC(CC)C)CCN	0.557	0.578	0.005	0.186	0.092	0.459	0.004	0.071	0.463	0.09	0.087
Compound_376	C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)/[C@@H]([C@H](/C=C\C=C(\C(=O)NC(=CC1=O)C2=O)/C)OC)OC(=O)N	0.653	0.839	0.004	0.455	0.375	0.898	0.005	0.764	0.32	0.058	0.566
Compound_377	NC[C@H](CC(=O)O)CC(C)C	0.01	0.057	0.038	0.152	0.026	0.004	0.0	0.007	0.049	0.0	0.011
Compound_378	[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NCS(=O)[O-]	0.537	0.364	0.43	0.343	0.524	0.468	0.2	0.284	0.285	0.224	0.473
Compound_379	O=C1c2c(ccc3c2CCCC3(C)C)c2c(C1=O)c(C)c(o2)S(=O)(=O)[O-]	0.438	0.769	0.674	0.504	0.122	0.632	0.957	0.501	0.542	0.115	0.287
Compound_380	N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21	0.989	0.97	0.026	0.618	0.974	0.888	0.24	0.95	0.3	0.136	0.378
Compound_381	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O	0.994	0.575	0.643	0.601	0.473	0.652	0.224	0.85	0.743	0.999	0.922
Compound_382	Cc1sc(nc1C)[n+]1nc(nn1c1ccccc1)c1ccccc1	0.679	0.67	0.664	0.659	0.316	0.806	0.737	0.951	0.709	0.658	0.299
Compound_383	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	0.772	0.428	0.081	0.518	0.582	0.396	0.752	0.965	0.262	0.23	0.469
Compound_384	COc1cc2OCOc2cc1CC/C=C/C(=O)N1CCCCC1	0.392	0.722	0.995	0.725	0.182	0.499	0.953	0.79	0.684	0.272	0.394
Compound_385	O=C1C=CC(=O)C=C1	0.912	0.223	0.637	0.661	0.216	0.144	0.927	0.963	0.953	0.991	0.811
Compound_386	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)CC[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](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_387	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1)Cl)Cl)Cl	0.982	0.389	0.972	0.733	0.783	0.75	0.995	0.852	0.931	0.995	0.816
Compound_388	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N	0.069	0.814	0.001	0.177	0.233	0.492	0.001	0.008	0.058	0.11	0.105
Compound_389	CCCC[C@@H](C(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccnc1)N)C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCNC(=O)c1cccnc1)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(c(c1)Cl)Cl)N)CC(=O)N)Cc1ccccc1)CC(C)C	0.725	0.648	0.667	0.417	0.728	0.653	0.996	0.872	0.403	0.915	0.549
Compound_390	CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C	0.668	0.197	0.037	0.1	0.106	0.109	0.003	0.558	0.058	0.035	0.189
Compound_391	CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C	0.668	0.197	0.037	0.1	0.106	0.109	0.003	0.558	0.058	0.035	0.189
Compound_392	NCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.062	0.4	0.427	0.26	0.821	0.659	0.193	0.397	0.322	0.088	0.334
Compound_393	C[Hg]Cl	0.905	0.257	0.428	0.63	0.905	0.518	0.97	0.989	0.941	0.999	0.918
Compound_394	O=C(Cc1ccccc1)N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)C	0.088	0.45	0.013	0.206	0.115	0.022	0.022	0.035	0.238	0.248	0.241
Compound_395	COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C	0.785	0.517	0.793	0.745	0.294	0.347	0.883	0.812	0.445	0.738	0.659
Compound_396	CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C	0.448	0.726	0.024	0.04	0.237	0.181	0.191	0.013	0.5	0.015	0.201
Compound_397	CN(C(=O)N[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)N=O	0.088	0.27	0.063	0.377	0.038	0.227	0.001	0.17	0.454	0.042	0.311
Compound_398	CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@@]12Nc2c(C1=O)c(OC)ccc2)/C(=O)OC	0.724	0.787	0.203	0.202	0.368	0.275	0.184	0.421	0.242	0.855	0.898
Compound_399	Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl	0.934	0.641	0.938	0.732	0.527	0.692	0.27	0.974	0.854	0.972	0.961
Compound_400	COP(=O)(Oc1ccc(cc1)N(=O)=O)OC	1.0	0.61	0.979	0.775	0.889	0.089	0.995	0.894	0.223	0.089	0.735
Compound_401	COc1ccc(cc1N)N	0.653	0.361	0.982	0.624	0.059	0.224	0.908	0.917	0.893	0.911	0.814
Compound_402	O=c1[nH]c2c(n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2	0.952	0.71	0.024	0.211	0.27	0.755	0.037	0.265	0.472	0.052	0.039
Compound_403	O=N(=O)c1ccc(cc1)c1ccccc1	0.999	0.539	0.969	0.819	0.684	0.832	1.0	0.971	0.768	0.998	0.942
Compound_404	CN[C@H]([C@@H](c1ccccc1)O)C	0.002	0.183	0.036	0.131	0.002	0.006	0.001	0.008	0.038	0.048	0.087
Compound_405	CN[C@H]([C@H](c1ccccc1)O)C	0.002	0.183	0.036	0.131	0.002	0.006	0.001	0.008	0.038	0.048	0.087
Compound_406	COC(=O)C=C	0.961	0.065	0.574	0.662	0.426	0.083	1.0	1.0	0.965	0.993	0.827
Compound_407	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I	0.053	0.614	0.011	0.526	0.138	0.413	0.001	0.236	0.329	0.111	0.278
Compound_408	Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1[nH]c(=O)n(n1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C	0.314	0.519	0.095	0.401	0.58	0.548	0.112	0.57	0.476	0.226	0.343
Compound_409	CCOP(=O)(Oc1ccc(cc1)N(=O)=O)C	0.964	0.676	0.887	0.691	0.919	0.11	0.993	0.488	0.058	0.105	0.702
Compound_410	[Pt]	0.953	0.116	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.616
Compound_411	C/C=C/C=C/C=O	0.952	0.218	0.694	0.578	0.195	0.367	0.998	0.986	0.965	1.0	0.882
Compound_412	CC1CCN=C(S1)N	0.055	0.333	0.146	0.421	0.068	0.044	0.003	0.207	0.363	0.022	0.041
Compound_413	[O-]S(=O)(=O)[O-]	0.889	0.122	0.395	0.359	0.537	0.09	0.561	0.841	0.583	0.997	0.226
Compound_414	CN	0.429	0.074	0.211	0.453	0.349	0.034	0.008	0.02	0.876	0.966	0.516
Compound_415	[O-][Cl](=O)(=O)=O	0.911	0.243	0.732	0.561	0.696	0.063	0.679	0.855	0.924	0.988	0.748
Compound_416	COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.905	0.172	0.744	0.647	0.626	0.739	0.996	0.091	0.64	0.99	0.752
Compound_417	O=C1NCCNC1c1cccs1	0.117	0.408	0.008	0.263	0.072	0.293	0.005	0.039	0.427	0.011	0.176
Compound_418	CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C	0.967	0.465	0.234	0.613	0.431	0.083	0.234	0.92	0.473	0.938	0.729
Compound_419	CCC[C@@](C(=O)C(=O)NC1CC1)(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1)[2H]	0.536	0.626	0.43	0.402	0.528	0.51	0.059	0.193	0.405	0.977	0.521
Compound_420	CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1	0.536	0.626	0.43	0.402	0.528	0.51	0.059	0.399	0.405	0.977	0.521
Compound_421	NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N)C(O)C)CO)C(O)C)CC(=O)N)C(O)C)CCCNC(=N)N)Cc1ccc(cc1)O)C(O)C)CCC(=O)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(C(C)C)NC(=O)C1CSSCC(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(O)C)CO)CC(C)C)CC(=O)N)CC(C)C)CCCCN)CC(C)C)CO)CCC(=O)N)CCC(=O)O)CC(C)C)Cc1[nH]cnc1	0.731	0.588	0.001	0.318	0.628	0.653	0.041	0.258	0.395	0.219	0.534
Compound_422	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)[C@H](O)C)CO)[C@H](O)C)CC(=O)N)[C@H](O)C)CCCNC(=N)N)Cc1ccc(cc1)O)[C@H](O)C)CCC(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@H](O)C)CO)CC(C)C)CC(=O)N)CC(C)C)CCCCN)CC(C)C)CO)CCC(=O)N)CCC(=O)O)CC(C)C)Cc1nc[nH]c1	0.749	0.588	0.001	0.317	0.628	0.653	0.041	0.249	0.395	0.219	0.534
Compound_423	COc1ccc(cc1)C(=Nc1ccccc1)Nc1ccccc1	0.66	0.699	0.756	0.579	0.665	0.958	0.593	0.071	0.878	0.867	0.41
Compound_424	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.032	0.176	0.0	0.074	0.145	0.032	0.013	0.076	0.137	0.015	0.067
Compound_425	OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1	0.54	0.389	0.084	0.429	0.184	0.21	0.021	0.024	0.102	0.06	0.918
Compound_426	c1cc2ccc3c4c2c(c1)ccc4ccc3	0.988	0.649	0.977	0.594	0.843	0.737	0.998	0.924	0.972	1.0	0.952
Compound_427	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_428	C/C=C(/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/Cc1[nH]c(OC)c(c(=O)c1C)OC)/C)\C)C)O)\C	0.497	0.506	0.046	0.51	0.722	0.914	0.672	0.364	0.583	0.027	0.366
Compound_429	CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)O)O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC	0.574	0.871	0.0	0.49	0.659	0.898	0.952	0.194	0.943	0.821	0.93
Compound_430	Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O	0.965	0.775	0.957	0.717	0.928	0.916	0.983	0.982	0.636	0.432	0.921
Compound_431	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_432	CCCCCNC(=O)c1coc(n1)[C@@H]1[C@H]2CC[C@@H]([C@@H]1Cc1ccccc1CCC(=O)O)O2	0.649	0.631	0.026	0.227	0.517	0.62	0.352	0.536	0.471	0.359	0.522
Compound_433	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)COc1ccccc1	0.106	0.348	0.016	0.162	0.183	0.064	0.014	0.566	0.149	0.031	0.133
Compound_434	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)(O)O)C	0.953	0.868	0.003	0.202	0.981	0.66	0.019	0.038	0.087	0.99	0.778
Compound_435	CN(CC[C@]1(CCc2c([C@@H]1C(C)C)ccc(c2)F)OC(=O)C1CC1)CCCc1nc2c([nH]1)cccc2	0.305	0.763	0.978	0.284	0.685	0.75	0.985	0.732	0.393	0.632	0.394
Compound_436	Cc1cc(cnc1)C(=O)N	0.126	0.092	0.134	0.242	0.001	0.012	0.0	0.001	0.407	0.013	0.032
Compound_437	CC(=O)CN	0.178	0.081	0.06	0.379	0.014	0.006	0.001	0.001	0.503	0.043	0.242
Compound_438	Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O	0.39	0.72	0.76	0.858	0.278	0.566	0.576	0.576	0.403	0.002	0.388
Compound_439	Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C	0.566	0.666	0.959	0.64	0.78	0.732	0.998	0.961	0.414	0.979	0.507
Compound_440	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O)O	0.664	0.727	0.046	0.345	0.223	0.258	0.018	0.109	0.053	0.09	0.581
Compound_441	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_442	CCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC	0.921	0.465	0.801	0.652	0.051	0.212	0.986	0.942	0.689	0.966	0.91
Compound_443	OC(=O)C(c1ccccc1)C1CCCC1	0.077	0.123	0.02	0.269	0.132	0.061	0.307	0.019	0.03	0.055	0.095
Compound_444	C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3	0.474	0.789	0.46	0.206	0.258	0.182	0.014	0.408	0.288	0.02	0.111
Compound_445	CCCCCCCC/C=C\CCCCCCCC(=O)[O-]	0.984	0.022	0.073	0.346	0.375	0.028	0.999	0.811	0.233	1.0	0.94
Compound_446	O=N(=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl	0.97	0.449	0.971	0.667	0.589	0.723	0.999	0.993	0.665	0.999	0.895
Compound_447	C#Cc1cncc(c1)[C@@H]1CCCN1C	0.134	0.496	0.095	0.176	0.015	0.456	0.001	0.048	0.357	0.002	0.16
Compound_448	CCC(=O)OC1(CCN(CC1)C)c1ccccc1	0.07	0.47	0.028	0.108	0.018	0.022	0.0	0.036	0.192	0.012	0.12
Compound_449	O=C(CC12CCCN2CCC1)Nc1c(C)cccc1C	0.162	0.606	0.044	0.542	0.021	0.093	0.345	0.006	0.448	0.095	0.213
Compound_450	ClC(C(F)(F)F)Br	0.945	0.068	0.433	0.583	0.41	0.08	0.975	0.883	0.732	1.0	0.953
Compound_451	OCC(=O)[C@@]12OC(O[C@H]1C[C@@H]1[C@]2(C)C[C@H](O)C2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C	0.856	1.0	0.031	0.996	0.899	0.911	0.273	0.063	0.256	0.208	0.087
Compound_452	OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2	0.662	0.532	0.967	0.47	0.648	0.758	0.933	0.673	0.432	0.012	0.295
Compound_453	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.618	0.647	0.109	0.147	0.171	0.178	0.003	0.389	0.043	0.014	0.282
Compound_454	OC=O	0.71	0.112	0.199	0.27	0.475	0.302	0.512	0.652	0.814	0.123	0.777
Compound_455	c1ccc(cc1)c1nccc(c1)c1cn[nH]c1c1ccccn1	0.355	0.657	0.842	0.666	0.738	0.669	0.951	0.228	0.663	0.034	0.683
Compound_456	OC(=O)CCCCCCCC(=O)O	0.754	0.021	0.167	0.12	0.12	0.025	0.063	0.036	0.039	0.16	0.087
Compound_457	Oc1ccc(cc1)O	0.926	0.165	0.846	0.588	0.393	0.113	0.958	0.283	0.91	0.142	0.466
Compound_458	CCN(CCCOC(=O)C1(CC2CC1CC2)c1ccccc1)CC	0.113	0.577	0.03	0.305	0.14	0.225	0.031	0.452	0.295	0.195	0.456
Compound_459	[Cd]	0.952	0.229	0.433	0.496	0.905	0.898	0.686	0.897	0.972	1.0	0.895
Compound_460	O=C=Nc1cccc2c1cccc2	0.923	0.867	0.985	0.677	0.305	0.308	0.993	0.993	0.83	0.997	0.977
Compound_461	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)CCl	0.957	1.0	0.188	0.997	0.959	0.915	0.719	0.583	0.342	0.576	0.086
Compound_462	COc1ccc(c(c1)OC(C)C)C1=NC(C(N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.585	0.506	0.492	0.336	0.594	0.623	0.248	0.184	0.401	0.405	0.162
Compound_463	CC1CNCCN1S(=O)(=O)c1cccc2c1ccnc2	0.073	0.413	0.06	0.286	0.079	0.682	0.002	0.235	0.187	0.007	0.116
Compound_465	NCCCCC(C(=O)O)N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(C(O)C)N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(Cc1ccccc1)N)O)CCC(=N)O)O)COP(=O)(O)O)O)CCC(=O)O)O)CCC(=O)O)O)CCC(=N)O)O)CCC(=N)O)O)CCC(=N)O)O)O)CCC(=O)O)O)CC(=O)O)O)CCC(=O)O)O)CC(C)C)O)CCC(=N)O)O)CC(=O)O)O	0.354	0.375	0.009	0.289	0.426	0.372	0.002	0.012	0.125	0.054	0.08
Compound_466	Cc1cc(c(c(c1CC1=NCCN1)C)O)C(C)(C)C	0.05	0.476	0.009	0.178	0.019	0.098	0.001	0.024	0.693	0.034	0.084
Compound_467	Cn1sccc1=O	0.434	0.813	0.166	0.408	0.064	0.12	0.577	0.009	0.623	0.993	0.711
Compound_468	OCc1occ(c(=O)c1)O	0.429	0.236	0.045	0.39	0.226	0.827	0.67	0.044	0.642	0.045	0.659
Compound_469	Oc1ccc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1)O	0.053	0.587	0.4	0.693	0.939	0.847	0.078	0.147	0.437	0.934	0.341
Compound_470	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]([C@@]2(OC(=C(C)C2)[C@@H](C(=O)[C@]1(C)OC)C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C(C)C)C	0.416	0.818	0.0	0.088	0.144	0.637	0.008	0.162	0.279	0.16	0.374
Compound_471	CC(=O)OCN=N(=O)C	0.601	0.078	0.018	0.465	0.044	0.039	0.118	0.498	0.876	0.272	0.441
Compound_472	NCCCC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1	0.863	0.436	0.003	0.247	0.664	0.908	0.201	0.005	0.278	0.122	0.514
Compound_473	COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1	0.285	0.526	0.691	0.482	0.558	0.67	0.063	0.332	0.575	0.897	0.825
Compound_474	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)Cn1cc(Cl)c(=O)c(c1)Cl	0.242	0.318	0.018	0.182	0.489	0.655	0.022	0.567	0.061	0.009	0.252
Compound_475	COc1cc(Cc2cnc(nc2N)N)cc(c1Br)OC	0.16	0.36	0.247	0.554	0.547	0.645	0.018	0.073	0.699	0.212	0.43
Compound_476	[O-]P(=O)(F)[O-]	0.812	0.24	0.446	0.658	0.595	0.073	0.74	1.0	0.92	0.996	0.676
Compound_477	CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2	0.167	0.464	0.156	0.26	0.331	0.698	0.48	0.446	0.715	0.017	0.086
Compound_478	FC(=C(F)F)F	0.933	0.421	0.433	0.535	0.414	0.025	0.871	0.991	0.942	0.999	0.863
Compound_479	[O-]S(=O)(=O)[O-]	0.889	0.122	0.395	0.359	0.537	0.09	0.561	0.841	0.583	0.997	0.226
Compound_480	O[C@@H]1C[C@H](N(C1)C(=O)c1cn(c2c1cccc2)C)C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2	0.636	0.648	0.045	0.498	0.719	0.627	0.986	0.727	0.294	0.492	0.731
Compound_481	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1	0.217	0.313	0.034	0.08	0.015	0.011	0.011	0.015	0.058	0.018	0.091
Compound_482	COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC	0.471	0.683	0.838	0.782	0.977	0.996	0.066	0.047	0.854	0.96	1.0
Compound_483	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(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_484	Nc1nccc(n1)c1sc(nc1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C	0.505	0.5	0.884	0.593	0.389	0.752	0.981	0.862	0.417	0.446	0.542
Compound_485	CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C)C	0.053	0.549	0.021	0.263	0.022	0.499	0.049	0.016	0.11	0.003	0.096
Compound_486	CCOC(=O)/C=C/c1ccc(c(c1)OC)OCC(CNC(C)(C)C)O	0.138	0.472	0.025	0.41	0.07	0.097	0.021	0.059	0.365	0.04	0.094
Compound_487	S=c1ssc2=NCCn12	0.112	0.421	0.236	0.481	0.034	0.689	0.003	0.566	0.917	0.974	0.671
Compound_488	Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2	0.069	0.728	0.995	0.405	0.039	0.898	0.042	0.974	0.331	0.95	0.5
Compound_489	CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC	0.058	0.243	0.897	0.233	0.299	0.118	0.003	0.021	0.189	0.003	0.241
Compound_491	O=C1C=C[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.975	1.0	0.329	0.86	0.933	0.974	0.022	0.98	0.158	0.999	0.656
Compound_492	CCOc1cccc2c1OC(c1ccc(cc1)F)C(=C2)N(=O)=O	0.505	0.783	0.742	0.647	0.659	0.787	0.686	0.931	0.778	0.881	0.899
Compound_493	OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N	0.421	0.364	0.012	0.174	0.273	0.654	0.13	0.132	0.386	0.026	0.13
Compound_494	O=C(c1ccc(cc1)CN1CCOCC1)N1CCN(CC1)C1CC1	0.017	0.482	0.255	0.166	0.036	0.61	0.574	0.1	0.375	0.583	0.268
Compound_495	CCN(C(=O)C(c1ccccc1)CO)Cc1ccncc1	0.001	0.513	0.038	0.391	0.017	0.29	0.01	0.019	0.254	0.023	0.343
Compound_496	COc1c2ccc(=O)oc2cc2c1cco2	0.133	0.616	0.93	0.601	0.126	0.718	0.069	0.062	0.743	0.409	0.945
Compound_497	NCCCC[C@@H](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)NC1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CC(=O)N)CC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)(CC(C)C)C)CC(=O)O)CC(C)C)CC(C)C)CC(C)C)C)CCC(=O)O)CCC(=O)O)CCCCN)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CC(C)C)CO)Cc1ccccc1)Cc1c[nH]cn1)(CC(C)C)C)CC(C)C)CCCN=C(N)N)CCCCN)CCCC)CCC(=O)O)CCC(=O)O)CCCCN)CCC(=O)N)CCC(=O)O	0.505	0.712	0.0	0.271	0.404	0.684	0.096	0.247	0.408	0.232	0.293
Compound_498	CCCCCCCCCCCCCC	0.993	0.047	0.309	0.578	0.128	0.048	0.996	0.989	1.0	1.0	0.819
Compound_499	NCCCC[C@@H](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)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)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)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)[C@H](O)C)[C@H](CC)C)CC(C)C)CC(=O)N)[C@H](CC)C)Cc1ccc(cc1)O)Cc1cnc[nH]1)CCCNC(=N)N)CC(C)C)C)CO)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N)CO)CCCCN)CC(=O)O)CC(=O)N)CCC(=O)O)CC(=O)O)C)C)CCC(=O)O)CC(=O)O)CCSC)C	0.562	0.578	0.006	0.309	0.741	0.652	0.72	0.28	0.406	0.426	0.469
Compound_500	Clc1cc(Cl)c2c(c1)[nH]c(cc2=O)C(=O)O	0.62	0.502	0.151	0.435	0.857	0.466	0.98	0.22	0.522	0.411	0.756
Compound_501	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O	0.873	0.689	0.287	0.245	0.734	0.155	0.823	0.343	0.071	0.964	0.098
Compound_502	COc1cc(I)c(cc1CC(N)C)OC	0.282	0.147	0.677	0.669	0.093	0.283	0.003	0.048	0.374	0.19	0.417
Compound_503	Oc1ccc(c(c1)C(C)(C)C)O	0.885	0.083	0.875	0.633	0.63	0.098	0.118	0.977	0.765	0.986	0.663
Compound_504	Oc1cc2CC[C@H]3[C@H](c2cc1O)c1ccccc1CN3	0.551	0.483	0.397	0.315	0.407	0.312	0.046	0.157	0.371	0.017	0.16
Compound_505	CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.066	0.405	0.005	0.082	0.021	0.258	0.039	0.001	0.147	0.002	0.087
Compound_506	CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.066	0.405	0.005	0.082	0.021	0.258	0.039	0.001	0.147	0.002	0.087
Compound_507	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C	0.403	0.717	0.002	0.262	0.588	0.574	0.031	0.042	0.058	0.383	0.5
Compound_508	CN(CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)C	0.072	0.354	0.013	0.128	0.126	0.071	0.002	0.005	0.207	0.001	0.015
Compound_509	[O-]S(=O)CNc1cc([As]=[As]c2ccc(c(c2)N)O)ccc1O	0.416	0.563	0.938	0.419	0.746	0.655	0.314	0.712	0.605	0.793	0.614
Compound_510	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)N(=O)=O)C(F)(F)F	0.848	0.699	0.77	0.628	0.888	0.824	0.974	0.99	0.414	0.982	0.809
Compound_511	NCCc1ccccc1	0.121	0.157	0.101	0.429	0.007	0.168	0.009	0.012	0.356	0.034	0.034
Compound_512	OC(CSc1scc(n1)c1ccc(s1)C(=O)N)CNC(C)(C)C	0.419	0.48	0.055	0.715	0.5	0.741	0.058	0.009	0.37	0.021	0.465
Compound_513	[O-]C(=O)C1(CCC1)C(=O)[O-]	0.719	0.108	0.096	0.305	0.226	0.574	0.7	0.789	0.28	0.103	0.905
Compound_514	CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)cccc2OCC(=O)O	0.392	0.63	0.275	0.421	0.508	0.561	0.918	0.066	0.055	0.076	0.743
Compound_515	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O	0.917	0.759	0.087	0.083	0.898	0.436	0.495	0.094	0.151	0.956	0.087
Compound_516	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.647	0.915	0.047	0.17	0.806	0.814	0.021	0.819	0.047	0.992	0.087
Compound_517	OC[C@@H]1O[C@@H](OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O	0.671	0.758	0.002	0.586	0.675	0.652	0.743	0.122	0.388	0.646	0.778
Compound_518	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C	0.063	0.747	0.002	0.205	0.321	0.653	0.018	0.526	0.368	0.335	0.407
Compound_519	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C	0.063	0.747	0.002	0.205	0.321	0.653	0.018	0.526	0.368	0.335	0.407
Compound_520	OCc1cccc2c1nc1c(o2)cc(=O)c(c1C(=O)O)N	0.471	0.593	0.437	0.429	0.533	0.705	0.916	0.047	0.484	0.051	0.883
Compound_521	ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2nc(c(o2)c2ccccc2)c2ccccc2)C[C@H](O1)c1ccc(cc1)CO	0.584	0.549	0.934	0.613	0.767	0.667	0.995	0.768	0.668	0.095	0.62
Compound_522	S=c1[nH]c2c([nH]1)ncnc2N	0.152	0.618	0.402	0.43	0.051	0.475	0.005	0.058	1.002	0.439	0.777
Compound_523	OCCn1c(N)cc[n+]1CC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N\OC)/c1csc(n1)N	0.625	0.358	0.003	0.178	0.373	0.399	0.032	0.455	0.058	0.045	0.226
Compound_524	N#CNC(=NCCON(=O)=O)c1cccnc1	0.253	0.395	0.12	0.458	0.02	0.188	0.0	0.018	0.533	0.157	0.416
Compound_525	CCC(=O)OC(C(C)C)OP(=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)O)C1CCCCC1)CCCCc1ccccc1	0.423	0.467	0.095	0.292	0.539	0.543	0.694	0.917	0.279	0.509	0.256
Compound_526	CO[C@H]1[C@@H](O)[C@H](N)[C@H]([C@@H]([C@@H]1N(C(=O)CN)C)O)O[C@H]1O[C@@H](CC[C@H]1N)[C@@H](N)C	0.069	0.597	0.001	0.26	0.131	0.234	0.002	0.016	0.188	0.023	0.102
Compound_527	O=C1NC(=O)CN(C1)C[C@@H](N1CC(=O)NC(=O)C1)C	0.014	0.366	0.048	0.065	0.033	0.034	0.0	0.014	0.26	0.866	0.918
Compound_528	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_529	CN1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O	0.794	0.8	0.11	0.456	0.88	0.796	0.783	0.974	0.245	0.252	0.281
Compound_530	Oc1ccc2c3c1ccc1c3c(cc2)ccc1	0.953	0.831	0.938	0.695	0.979	0.985	0.804	0.955	0.837	0.991	0.949
Compound_531	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	0.871	0.003	0.251	0.736	0.16	0.113	0.999	0.649	0.328	0.998	0.912
Compound_532	CCN(c1ccc(nc1N1CCN(CC1)CC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C)N(CC)CC)CC	0.371	0.779	0.721	0.496	0.777	0.866	0.092	0.973	0.291	0.838	0.312
Compound_534	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSC(=O)C(C)(C)C)C)C	0.921	0.99	0.013	0.955	0.825	0.896	0.019	0.025	0.225	0.42	0.211
Compound_535	ClC1CC2C(C1Cl)C1(C(C2(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_536	NC1=NC(=O)N2C1C2	0.033	0.739	0.518	0.533	0.281	0.482	0.001	0.606	0.476	0.009	0.188
Compound_537	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2N	0.817	0.744	0.096	0.577	0.099	0.142	0.008	0.987	0.337	0.161	0.91
Compound_538	O=N(=O)c1cc(Cl)c(c(c1)Cl)N	0.949	0.183	0.962	0.697	0.304	0.273	0.995	0.973	0.75	0.996	0.747
Compound_539	[O-]C(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br	0.338	0.41	0.616	0.488	0.267	0.647	0.996	0.478	0.469	0.201	0.087
Compound_540	O=C/C=C/c1ccccc1OCc1ccccc1C	0.532	0.712	0.788	0.685	0.567	0.713	0.971	0.947	0.733	0.97	0.945
Compound_541	O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.952	0.952	0.011	0.34	0.905	0.098	0.954	0.572	0.601	0.975	0.73
Compound_542	OC(=O)CC(C(=O)O)O	0.284	0.054	0.015	0.147	0.072	0.098	0.037	0.359	0.208	0.006	0.055
Compound_543	NCCCC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1	0.863	0.436	0.001	0.279	0.664	0.908	0.201	0.005	0.228	0.122	0.514
Compound_544	Cc1cc2ccccc2cc1N	0.852	0.724	0.993	0.628	0.301	0.538	0.999	0.993	0.907	0.998	0.946
Compound_545	C/C=C/c1ccc(c(c1)OC)O	0.832	0.297	0.784	0.809	0.415	0.066	0.833	0.929	0.711	0.903	0.584
Compound_546	CN(=NCO)=O	0.729	0.092	0.02	0.437	0.218	0.162	0.161	0.504	0.655	0.013	0.402
Compound_547	NC(C#C)CCC(=O)O	0.045	0.106	0.043	0.1	0.044	0.156	0.0	0.002	0.181	-0.0	0.224
Compound_550	CCOP(=O)(SCC[N+](C)(C)C)OCC	0.351	0.415	0.469	0.538	0.078	0.087	0.154	0.028	0.02	0.11	0.512
Compound_551	C1CN=C(N1)C1CCCc2c1cccc2	0.053	0.361	0.049	0.126	0.006	0.092	0.001	0.006	0.243	0.03	0.083
Compound_552	CCCNC(C(=O)Nc1ccccc1C)C	0.053	0.338	0.114	0.15	0.036	0.014	0.001	0.012	0.352	0.346	0.087
Compound_553	CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC	0.952	0.113	0.275	0.535	0.093	0.105	0.993	0.016	0.593	0.992	0.769
Compound_554	O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC(C(C)C)O)C)C)/C1	0.94	1.0	0.383	0.729	0.927	0.904	0.291	0.996	0.277	0.989	0.861
Compound_555	ClCCNP(=O)(NCCCl)O	0.457	0.088	0.026	0.254	0.337	0.113	0.0	0.673	0.832	0.037	0.248
Compound_556	CCCCCCCCC	0.993	0.047	0.309	0.578	0.128	0.048	0.996	0.989	1.0	1.0	0.819
Compound_557	CN(C(=S)c1ccccc1)NC(=O)CC(=O)NN(C(=S)c1ccccc1)C	0.14	0.541	0.048	0.307	0.102	0.9	0.295	0.058	0.458	0.817	0.376
Compound_558	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_559	NCCCC[C@@H](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)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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CC(C)C)[C@H](CC)C)CO)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)CCCCN)CCCCN)C(C)C)C)CC(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)N)CO)CC(=O)O)C)Cc1ccc(cc1)Cl)CC(=O)O)CC(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CC(C)C)CCCNC(=N)N	0.733	0.561	0.001	0.369	0.766	0.683	0.634	0.339	0.406	0.278	0.175
Compound_560	N[C@@H]1C[C@H]1c1ccccc1	0.053	0.38	0.157	0.36	0.034	0.146	0.003	0.016	0.418	0.419	0.087
Compound_561	CCN(C(=O)N[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC	0.505	0.559	0.288	0.239	0.352	0.708	0.968	0.164	0.317	0.426	0.257
Compound_562	[Tl]	0.951	0.229	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.608
Compound_563	C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C	0.505	0.599	0.854	0.277	0.287	0.62	0.013	0.826	0.435	0.311	0.31
Compound_564	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.952	0.338	0.199	0.879	0.845	0.742	0.935	0.854	0.511	0.967	0.918
Compound_565	Clc1cc2NC(CC3CCCC3)NS(=O)(=O)c2cc1S(=O)(=O)N	0.053	0.359	0.007	0.084	0.107	0.126	0.002	0.046	0.314	0.038	0.087
Compound_566	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_567	OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)CCCN=C(N)N)CC(C)C)COC(C)(C)C)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1[nH]cnc1	0.712	0.709	0.059	0.385	0.635	0.653	0.91	0.237	0.404	0.474	0.479
Compound_568	CNC(C(c1ccccc1)O)c1ccccc1	0.006	0.595	0.051	0.225	0.022	0.123	0.005	0.047	0.064	0.341	0.523
Compound_569	CCOC(=O)c1ccc(cc1)N	0.192	0.227	0.995	0.659	0.066	0.898	0.988	0.005	0.551	0.042	0.527
Compound_570	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_571	CCOC1c2ccccc2C(=O)N(c2c1cccc2)C	0.602	0.713	0.861	0.492	0.561	0.727	0.953	0.104	0.343	0.325	0.593
Compound_572	COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1	0.45	0.675	0.411	0.249	0.508	0.666	0.08	0.187	0.166	0.011	0.288
Compound_573	O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C	0.053	0.659	0.026	0.142	0.072	0.098	0.001	0.008	0.337	0.142	0.374
Compound_574	COc1cccc2c1C(=N)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C	0.934	0.946	0.017	0.847	0.909	0.905	0.969	0.991	0.88	0.174	0.896
Compound_575	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)CCc1ccccc1)C	0.606	0.692	0.005	0.133	0.659	0.898	0.347	0.051	0.95	0.971	0.918
Compound_576	CCS(=O)(=O)c1ccc(c2c1cccc2)S(=O)(=O)N	0.331	0.397	0.066	0.272	0.193	0.602	0.125	0.146	0.345	0.253	0.134
Compound_577	Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(C)C)Cn1cncn1	0.053	0.789	0.944	0.561	0.692	0.828	0.016	0.872	0.418	0.066	0.379
Compound_578	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)C)CO)O	0.276	0.196	0.019	0.433	0.179	0.31	0.008	0.369	0.638	0.049	0.048
Compound_579	O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.926	0.861	0.013	0.347	0.88	0.134	0.971	0.613	0.622	0.987	0.788
Compound_580	COc1ccc2c(c1)ccc(c2)CCC(=O)C	0.4	0.864	0.677	0.763	0.35	0.898	0.87	0.933	0.95	0.605	0.672
Compound_581	CCCN(C1CCc2c(C1)cc(cc2)O)CCC	0.181	0.513	0.512	0.292	0.174	0.526	0.005	0.166	0.44	0.89	0.718
Compound_582	O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O	0.995	0.734	0.991	0.54	0.951	0.904	1.0	0.987	0.767	1.0	0.954
Compound_583	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO	0.978	1.0	0.02	0.967	0.478	0.909	0.026	0.085	0.17	0.245	0.202
Compound_584	CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C	0.681	0.762	0.553	0.608	0.789	0.664	0.994	0.386	0.282	0.01	0.709
Compound_585	O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C	0.014	0.366	0.048	0.065	0.033	0.034	0.0	0.014	0.26	0.866	0.918
Compound_586	O=C1NC(=O)CN(C1)C[C@@H](N1CC(=O)NC(=O)C1)C	0.014	0.366	0.048	0.065	0.033	0.034	0.0	0.014	0.26	0.866	0.918
Compound_587	CN(C(=O)Nc1ccc(cc1)Cl)C	0.953	0.263	0.942	0.796	0.415	0.543	0.904	0.239	0.636	0.557	0.1
Compound_588	O=C1SCC(N1)C(=O)O	0.012	0.372	0.058	0.182	0.184	0.007	0.003	0.786	0.05	0.018	0.135
Compound_589	[O-]C(=O)O	0.738	0.034	0.254	0.255	0.69	0.053	0.276	0.676	0.636	0.11	0.365
Compound_590	O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.123	0.4	0.046	0.197	0.78	0.383	0.893	0.004	0.093	0.006	0.169
Compound_591	OC1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.123	0.4	0.046	0.197	0.78	0.383	0.893	0.004	0.093	0.006	0.169
Compound_592	CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.948	0.677	0.007	0.424	0.531	0.799	0.338	0.836	0.392	0.184	0.917
Compound_593	OC[C@H]([C@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O	0.203	0.625	0.003	0.228	0.121	0.135	0.001	0.012	0.036	0.005	0.461
Compound_594	O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C	0.807	0.97	0.037	0.592	0.984	0.968	0.856	0.247	0.426	0.68	0.483
Compound_595	CCSC(=O)N(CC(C)C)CC(C)C	0.103	0.07	0.812	0.602	0.073	0.083	0.061	0.506	0.262	0.996	0.564
Compound_596	CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1	0.028	0.63	0.044	0.149	0.293	0.271	0.009	0.026	0.058	0.01	0.087
Compound_597	C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C	0.894	0.609	0.001	0.512	0.344	0.63	0.982	0.938	0.49	0.535	0.427
Compound_598	CCC1(CCC(C)C)C(=O)NC(=NC1=O)[O-]	0.11	0.406	0.551	0.47	0.052	0.295	0.003	0.174	0.352	0.117	0.194
Compound_599	[O-]P(=O)(O)[O-]	0.883	0.149	0.06	0.363	0.61	0.088	0.131	0.026	0.835	0.837	0.632
Compound_600	ClC(C(Cl)(Cl)Cl)Cl	0.928	0.079	0.433	0.583	0.445	0.813	0.927	0.883	0.099	0.999	0.91
Compound_601	OCc1cc(ccc1O)C(CNC(C)(C)C)O	0.011	0.382	0.002	0.036	0.014	0.106	0.001	0.007	0.074	0.004	0.023
Compound_602	OCC(C(=O)NNCc1ccc(c(c1O)O)O)N	0.053	0.647	0.227	0.343	0.182	0.528	0.001	0.004	0.431	0.002	0.124
Compound_603	CC(=O)NCCCCCCNC(=O)C	0.071	0.062	0.05	0.246	0.012	0.027	0.001	0.107	0.474	0.009	0.142
Compound_604	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C	0.599	0.878	0.012	0.293	0.276	0.61	0.097	0.531	0.344	0.915	0.087
Compound_605	C=CCc1cc(OC)c2c(c1)OCO2	0.672	0.244	0.945	0.633	0.398	0.272	0.918	0.972	0.433	0.967	0.636
Compound_606	OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(CO)n1cnc2c1ncnc2N	0.657	0.685	0.025	0.403	0.088	0.18	0.011	0.951	0.33	0.05	0.929
Compound_607	CC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F)C(=O)COC(=O)C	0.952	1.0	0.127	0.997	0.753	0.932	0.322	0.025	0.148	0.197	0.032
Compound_608	CC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)COC(=O)C	0.952	1.0	0.127	0.997	0.753	0.932	0.322	0.025	0.148	0.197	0.032
Compound_609	Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1CC2CC1C=C2	0.053	0.359	0.011	0.074	0.176	0.223	0.001	0.321	0.349	0.007	0.087
Compound_611	CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC	0.832	0.525	0.89	0.696	0.795	0.426	0.007	0.905	0.751	0.807	0.465
Compound_612	OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O	0.952	0.592	0.494	0.53	0.905	0.871	0.979	0.532	0.261	0.091	0.74
Compound_613	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@H](O)COC1=O)C	0.952	0.98	0.326	0.657	0.955	0.812	0.864	0.976	0.755	0.739	0.194
Compound_614	Oc1cccc2c1cccc2O	0.961	0.826	0.932	0.69	0.604	0.12	0.974	0.963	0.912	0.954	0.975
Compound_615	OC(=O)/C=C(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)\C	0.664	0.44	0.179	0.502	0.8	0.797	0.946	0.626	0.728	0.986	0.691
Compound_616	C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C	0.938	0.465	0.441	0.567	0.623	0.068	0.237	0.955	0.453	0.983	0.901
Compound_617	COc1ccc(c2c1cccc2)O	0.926	0.792	0.909	0.671	0.639	0.088	0.875	0.326	0.829	0.75	0.922
Compound_618	OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C	0.97	0.143	0.63	0.49	0.401	0.368	0.892	0.332	0.121	0.12	0.894
Compound_619	FC(C(F)(F)F)Cl	0.94	0.068	0.433	0.583	0.46	0.063	0.935	0.883	0.714	0.999	0.931
Compound_620	O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CC2C(C1)CCC2	0.053	0.224	0.069	0.099	0.238	0.384	0.021	0.012	0.336	0.027	0.189
Compound_621	CCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@H]([C@@H]1O)CO	0.529	0.679	0.062	0.515	0.467	0.665	0.017	0.227	0.399	0.024	0.611
Compound_622	CCCCCCCC/C=C\CCCCCCCC(=O)NCCO	0.253	0.153	0.023	0.317	0.073	0.472	0.045	0.259	0.334	0.212	0.069
Compound_623	CCC(SSc1ncc[nH]1)C	0.491	0.416	0.16	0.381	0.417	0.77	0.001	0.163	0.711	0.817	0.742
Compound_624	NC(=O)c1ncn2c1nnn(c2=O)C	0.238	0.334	0.01	0.252	0.093	0.223	0.001	0.057	0.574	0.0	0.119
Compound_625	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C	0.946	0.929	0.476	0.923	0.908	0.713	0.166	0.979	0.293	0.963	0.253
Compound_626	OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.577	0.654	0.411	0.636	0.978	0.967	0.801	0.334	0.516	0.97	0.997
Compound_627	CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C	0.584	0.712	0.298	0.108	0.239	0.292	0.305	0.072	0.413	0.014	0.13
Compound_628	COc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.817	0.493	0.974	0.643	0.74	0.818	0.956	0.989	0.45	0.269	0.107
Compound_629	CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC(CO)O)O	0.867	0.226	0.005	0.575	0.261	0.204	0.867	0.008	0.176	0.657	0.174
Compound_630	Cc1cccc(c1NC1=NCCCS1)C	0.053	0.24	0.156	0.309	0.169	0.098	0.025	0.039	0.424	0.022	0.025
Compound_631	O[C@H]1C[C@H](O)CC(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O)(C)C)C)C)C)C1	0.961	1.0	0.383	0.748	0.898	0.917	0.36	0.967	0.401	0.987	0.884
Compound_632	[O-]C(=O)[C@@H](O)C	0.493	0.068	0.038	0.255	0.04	0.03	0.927	0.169	0.108	0.312	0.724
Compound_633	NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCNC(=N)N)CO)CCCCN)C(=O)N)CO)[C@H](O)C	0.728	0.688	0.001	0.29	0.737	0.696	0.002	0.026	0.404	0.084	0.513
Compound_634	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1	0.097	0.364	0.002	0.139	0.198	0.066	0.014	0.225	0.143	0.016	0.11
Compound_635	C=CCc1cc(OC)c(c(c1)OC)OC	0.728	0.292	0.932	0.674	0.469	0.126	0.904	0.963	0.675	0.903	0.346
Compound_636	O=C(c1ccc(cc1Cl)S(=O)(=O)C)Nc1ccc(c(c1)c1ccccn1)Cl	0.717	0.577	0.947	0.831	0.697	0.671	0.997	0.468	0.423	0.661	0.13
Compound_638	O[C@@H](C[C@H](CC(=O)O)O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C	0.68	0.622	0.774	0.49	0.566	0.898	0.259	0.873	0.347	0.91	0.64
Compound_639	O=CNc1cc(ccc1O)[C@H](CN[C@@H](Cc1ccc(cc1)OC)C)O	0.064	0.711	0.005	0.232	0.42	0.407	0.003	0.02	0.3	0.053	0.087
Compound_640	C=CC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)O)Cc2[nH]c(c(c2CCC(=O)O)C)/C=C/2\NC(=O)C(=C2C=C)C)/NC1=O	0.599	0.657	0.108	0.277	0.568	0.657	0.921	0.735	0.383	0.889	0.832
Compound_641	COc1cc2cc(oc(=O)c2c(c1)O)C(C(=O)O)C	0.729	0.705	0.204	0.432	0.839	0.665	0.781	0.084	0.393	0.675	0.898
Compound_642	O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O	0.064	0.711	0.005	0.232	0.42	0.407	0.003	0.02	0.3	0.053	0.087
Compound_644	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(N)nc2=S)COP(=O)(O)O	0.485	0.469	0.08	0.484	0.125	0.322	0.003	0.006	0.123	0.034	0.523
Compound_645	[Ag]	0.952	0.229	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.895
Compound_646	NC(=O)C1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)C	0.057	0.556	0.125	0.231	0.566	0.308	0.013	0.014	0.364	0.004	0.072
Compound_647	O=C(O[C@H]1CCC2([C@H](C1(C)C)CCC1([C@@H]2C(=O)C=C2[C@@]1(C)CCC1(C2C[C@](C)(CC1)C(=O)[O-])C)C)C)CCC(=O)[O-]	0.969	0.843	0.273	0.431	0.952	0.857	0.608	0.99	0.411	0.999	0.337
Compound_648	O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C)CCC(=O)[O-]	0.969	0.843	0.273	0.431	0.952	0.857	0.608	0.99	0.411	0.999	0.337
Compound_649	OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C	0.013	0.62	0.007	0.536	0.28	0.037	0.321	0.002	0.218	0.012	0.023
Compound_650	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(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_651	CCN(C(=O)c1ccc(c(c1)OC)O)CC	0.053	0.501	0.276	0.638	0.035	0.431	0.006	0.06	0.058	0.007	0.036
Compound_652	CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO	0.968	0.67	0.114	0.617	0.902	0.566	0.673	0.16	0.534	0.123	0.524
Compound_653	CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O	0.053	0.516	0.046	0.177	0.3	0.148	0.008	0.117	0.116	0.004	0.043
Compound_654	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.045	0.676	0.199	0.186	0.886	0.177	0.918	0.23	0.863	0.009	0.605
Compound_655	N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C	0.355	0.73	0.933	0.766	0.531	0.898	0.966	0.954	0.95	0.016	0.75
Compound_656	O=[As]c1ccccc1	0.844	0.451	0.403	0.538	0.905	0.898	0.999	0.121	0.957	1.0	0.749
Compound_657	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	0.811	0.891	0.896	0.938	0.571	0.764	0.013	0.711	0.384	0.548	0.71
Compound_658	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_659	CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@@H]1CCC[C@]3(O1)OCCC[C@H]3C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)O)(O)C	0.786	0.98	0.002	0.371	0.909	0.708	0.954	0.936	0.459	0.955	0.632
Compound_660	ClCC1CO1	0.916	0.14	0.441	0.642	0.198	0.106	0.997	0.996	0.918	0.999	0.991
Compound_661	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C	0.656	0.797	0.062	0.201	0.116	0.354	0.023	0.116	0.059	0.035	0.578
Compound_662	NNC(=S)N	0.515	0.093	0.883	0.363	0.477	0.159	0.167	0.259	0.968	0.928	0.297
Compound_663	Oc1cccc2c1CC[C@@H]1[C@@H]2CCCN1	0.158	0.376	0.036	0.233	0.052	0.118	0.044	0.074	0.58	0.199	0.172
Compound_664	CCCCCC/C=C/C=O	0.979	0.052	0.268	0.599	0.354	0.499	0.999	0.956	0.989	1.0	0.87
Compound_665	SCCC(=O)N1[C@@H](CS[C@@H]1c1ccccc1O)C(=O)O	0.276	0.464	0.062	0.363	0.343	0.189	0.194	0.083	0.093	0.046	0.155
Compound_666	CCOC(c1ccccc1)CN1CCN(CC1)CC(C(=O)c1ccccc1)C	0.037	0.528	0.466	0.155	0.048	0.427	0.023	0.919	0.106	0.279	0.177
Compound_667	Cl[Pt+2]Cl	0.95	0.168	0.518	0.607	0.73	0.061	0.892	0.983	0.978	1.0	0.617
Compound_668	Clc1ccc(cc1)C1CCC(CC1)C1=C(O)c2c(C(=O)C1=O)cccc2	0.795	0.621	0.627	0.543	0.963	0.975	0.973	0.937	0.263	0.089	0.967
Compound_669	O=C1NC(=O)N(C1)/N=C/c1ccc(o1)N(=O)=O	0.109	0.334	0.39	0.329	0.635	0.571	0.012	0.992	0.288	0.31	0.407
Compound_670	Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)C(=O)N1CC(C1)(O)[C@@H]1CCCCN1	0.409	0.551	0.441	0.389	0.636	0.467	0.227	0.652	0.371	0.014	0.418
Compound_671	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C)C)NC(=O)C	0.11	0.492	0.0	0.141	0.046	0.174	0.003	0.062	0.38	0.007	0.082
Compound_672	C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O	0.112	0.733	0.963	0.345	0.532	0.544	0.024	0.061	0.317	0.011	0.259
Compound_673	Brc1cc(Br)c(c(c1)Br)O	0.948	0.134	0.452	0.507	0.668	0.72	0.994	0.969	0.389	0.996	0.929
Compound_675	Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl	0.99	0.389	0.985	0.778	0.779	0.635	0.991	0.924	0.957	0.995	0.816
Compound_676	NCCCC(=O)O	0.011	0.064	0.043	0.077	0.028	0.003	0.0	0.001	0.167	-0.0	0.027
Compound_677	NC(=O)OCCO	0.171	0.128	0.01	0.282	0.069	0.138	0.093	0.008	0.058	0.003	0.093
Compound_678	C#CCN(CCCOc1ccc(cc1Cl)Cl)C	0.062	0.294	0.576	0.624	0.093	0.898	0.022	0.964	0.592	0.132	0.667
Compound_679	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C	0.053	0.441	0.884	0.144	0.823	0.316	0.017	0.029	0.226	0.008	0.125
Compound_680	CCCN1CCc2c3C1Cc1ccc(c(c1c3ccc2)O)O	0.174	0.547	0.885	0.431	0.314	0.533	0.003	0.949	0.291	0.394	0.401
Compound_681	OC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)OC(=O)C(C)(C)C	0.243	0.437	0.137	0.304	0.399	0.542	0.036	0.159	0.231	0.609	0.245
Compound_682	CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO	0.474	0.569	0.476	0.455	0.287	0.821	0.018	0.407	0.364	0.777	0.676
Compound_683	C=CC1=C(C)C2=NC1=Cc1[n-]c(c(c1C)CCC(=O)O)C=c1[n-]c(=CC3=NC(=C2)C(=C3C)C=C)c(c1CCC(=O)O)C	0.629	0.571	0.928	0.25	0.599	0.647	0.893	0.756	0.283	0.201	0.947
Compound_684	CCC1=C(C)C(NC1=O)(C)O	0.083	0.565	0.028	0.262	0.034	0.082	0.058	0.347	0.432	0.297	0.721
Compound_685	Oc1ccc(cc1)N(=O)=O	0.957	0.185	0.913	0.611	0.766	0.445	0.986	0.974	0.627	0.897	0.908
Compound_686	O=C(C(=O)O)Cc1ccccc1	0.353	0.092	0.246	0.28	0.025	0.05	0.99	0.024	0.155	0.004	0.054
Compound_687	O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOP(=O)(O)O)/C)Cc1cnc(nc1N)C	0.403	0.679	0.087	0.396	0.258	0.454	0.006	0.018	0.204	0.11	0.217
Compound_688	CCCN([C@H]1CCc2c([C@H]1C)cccc2OC)CCC	0.102	0.654	0.318	0.125	0.019	0.204	0.005	0.019	0.431	0.414	0.745
Compound_689	CC(CC(C)(C)C)Cc1cc(C)cc(=O)n1O	0.576	0.777	0.092	0.373	0.785	0.898	0.282	0.164	0.433	0.016	0.918
Compound_690	Cc1[nH]c2c(n1)c1ccccc1N(CC2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1	0.663	0.521	0.943	0.699	0.78	0.729	0.998	0.844	0.501	0.112	0.368
Compound_691	COC(COC(=O)C)C	0.803	0.02	0.248	0.567	0.096	0.03	0.99	0.188	0.866	0.544	0.681
Compound_692	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_693	ClCCN(c1ccc(cc1)CC(CC(=O)O)(F)F)CCCl	0.519	0.3	0.477	0.333	0.963	0.104	0.549	0.852	0.69	0.125	0.897
Compound_694	[Se]	0.916	0.23	0.433	0.496	0.644	0.546	0.686	0.897	0.972	1.0	0.685
Compound_695	CC12CC3CC(C1)(C)CC(C2)(C3)N	0.375	0.304	0.071	0.266	0.116	0.519	0.02	0.019	0.316	0.021	0.068
Compound_696	ONN(=O)=O	0.895	0.174	0.835	0.425	0.638	0.109	0.073	0.895	0.856	0.765	0.5
Compound_697	CC(C(=O)Nc1c(C)cccc1C)N	0.09	0.253	0.307	0.364	0.014	0.019	0.001	0.005	0.533	0.691	0.589
Compound_698	O=CC1[C@@](C)(CCCC21COC(=O)[C@@]13[C@@H]2[C@@H](O)C[C@@H](C1)C(=C)C3=O)COC(=O)C	0.728	0.96	0.016	0.604	0.862	0.807	0.436	0.945	0.375	0.94	0.642
Compound_699	CCSCSP(=S)(OCC)OCC	0.712	0.029	0.868	0.52	0.405	0.244	0.975	0.226	0.202	0.999	0.815
Compound_700	CC(=O)NCCCS(=O)(=O)[O-]	0.013	0.118	0.033	0.187	0.009	0.027	0.001	0.869	0.393	0.064	0.343
Compound_701	Nc1ccc2c(n1)n1ccccc1n2	0.439	0.742	0.596	0.465	0.514	0.648	0.025	0.044	0.944	0.851	0.333
Compound_702	COP(=O)(OC(C(Br)(Cl)Cl)Br)OC	0.952	0.222	0.706	0.697	0.106	0.292	0.969	0.989	0.417	0.884	0.918
Compound_703	Ic1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1	0.942	0.85	0.926	0.754	0.668	0.678	0.655	0.953	0.467	0.028	0.182
Compound_704	OC(=O)C1CCN(CC1)Cc1ccc(cc1)Oc1nc2c(s1)cccc2	0.628	0.545	0.664	0.281	0.5	0.892	0.175	0.428	0.249	0.223	0.122
Compound_705	O=Cc1cc(OC)c2c(c1)N1C[C@H]3[C@@H](C([C@H]2COC(=O)N)(O1)OC(=O)C)N3C(=O)C	0.952	0.864	0.137	0.427	0.905	0.898	0.964	0.082	0.355	0.122	0.918
Compound_706	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)O	0.956	0.638	0.33	0.8	0.95	0.984	0.954	0.049	0.172	0.427	0.985
Compound_707	CO[C@@]1(NC(=O)C(c2cscc2)C(=O)O)C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.261	0.363	0.001	0.19	0.305	0.233	0.239	0.02	0.273	0.262	0.137
Compound_708	OC(=O)CCCCC(=O)O	0.381	0.021	0.153	0.118	0.045	0.013	0.13	0.083	0.25	0.014	0.07
Compound_709	N#Cc1cccc(c1c1[nH]c2c(n1)c1ccccc1c1c2ccc(c1)Cl)C#N	0.71	0.678	0.935	0.523	0.774	0.703	0.906	0.349	0.613	0.462	0.824
Compound_710	NCCCCCCC[C@@H](C(=O)O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C	0.064	0.323	0.044	0.1	0.045	0.012	0.018	0.023	0.136	0.013	0.113
Compound_711	Brc1ccc(cc1Br)c1ccc(c(c1)Br)Br	0.99	0.38	0.989	0.813	0.563	0.51	0.997	0.766	0.935	0.996	0.835
Compound_712	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.032	0.176	0.0	0.074	0.145	0.032	0.013	0.076	0.137	0.015	0.067
Compound_713	COCc1ccccc1CC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O)O	0.505	0.545	0.282	0.345	0.767	0.436	0.882	0.698	0.371	0.885	0.224
Compound_714	[NH-]C(C)C	0.261	0.04	0.36	0.502	0.021	0.02	0.001	0.515	0.711	0.982	0.74
Compound_715	NCCCC[C@@H](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)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)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)NC(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)N)C)[C@H](O)C)Cc1cnc[nH]1)CC(C)C)CCCCN)(C)C)CC(C)C)CC(C)C)CCCCN)CCC(=O)O)CC(C)C)CC(C)C)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CC(=O)O)CCC(=O)N)[C@H](CC)C)CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)C)CO)CCC(=O)O)Cc1cnc[nH]1)CCC(=O)N)CC(C)C)CC(C)C)Cc1cnc[nH]1)CC(=O)O)CCCCN	0.393	0.553	0.002	0.277	0.637	0.652	0.074	0.231	0.406	0.444	0.285
Compound_716	CCOCC[PH+](CCOCC)CC[PH+](CCOCC)CCOCC	0.668	0.099	0.481	0.509	0.831	0.499	0.982	0.091	0.374	0.995	0.966
Compound_717	OCc1ccc(cc1)O	0.556	0.146	0.554	0.594	0.347	0.411	0.939	0.33	0.662	0.022	0.424
Compound_718	[O-]C(=O)O	0.738	0.034	0.254	0.255	0.69	0.053	0.276	0.676	0.636	0.11	0.365
Compound_719	OC(=O)O	0.727	0.061	0.254	0.29	0.69	0.053	0.276	0.684	0.713	0.038	0.367
Compound_720	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)CO)CCSC)[C@H](CC)C)CC(=O)O)CCC(=O)N)CC(C)C)CC(C)C)CCCCN)CCCNC(=N)N)C)CO)CC(C)C)CCC(=O)N)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)CC(=O)O)C)Cc1ccccc1)CC(=O)N)CO)Cc1ccc(cc1)O)CCCNC(=N)N	0.393	0.561	0.0	0.221	0.858	0.747	0.012	0.029	0.404	0.235	0.155
Compound_721	OCC1O[C@@H](COC[C@@H]2C(O[C@H](C([C@@H]2O)(C)O)OC[C@H]2C(NC(=O)C)[C@H](O)OC([C@H]2O)CO)C(=O)O)C([C@@H]([C@@H]1O)CO[C@@H]1OC(C(=O)O)[C@H]([C@H](C1O)O)O)NC(=O)C	0.093	0.801	-0.0	0.327	0.581	0.646	0.009	0.041	0.227	0.647	0.518
Compound_722	COc1cc(N)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl	0.281	0.58	0.144	0.058	0.181	0.591	0.522	0.02	0.511	0.246	0.13
Compound_723	[O-][Se](=O)[O-]	0.859	0.235	0.446	0.569	0.648	0.55	0.74	0.988	0.914	0.999	0.828
Compound_724	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_725	CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C	0.665	0.806	0.013	0.629	0.803	0.995	0.014	0.284	0.188	0.046	0.486
Compound_726	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C	0.193	0.627	0.834	0.546	0.548	0.655	1.0	0.072	0.422	0.395	0.393
Compound_727	CC(CCOc1ccc(cc1)NC(=S)Nc1ccc(cc1)OCCC(C)C)C	0.652	0.637	0.873	0.562	0.668	0.966	0.709	0.454	0.147	0.899	0.486
Compound_728	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C(/C1)\C)O[C@]1(C2)CC[C@@H]([C@H](O1)C(C)C)C	0.875	1.0	0.258	0.641	0.947	0.883	0.597	0.988	0.88	0.913	0.089
Compound_729	OCCN(Cc1ccc(cc1)/C=C/C(=O)NO)CCc1c[nH]c2c1cccc2	0.258	0.488	0.948	0.298	0.609	0.725	0.809	0.205	0.387	0.039	0.556
Compound_730	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_731	OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1	0.309	0.406	0.028	0.346	0.409	0.362	0.008	0.109	0.058	0.004	0.2
Compound_732	COc1cc2C(=N[C@H]3[C@@H](c2cc1OC)CN(CC3)C)c1ccc(cc1)NC(=O)C	0.607	0.828	0.403	0.453	0.296	0.78	0.309	0.019	0.827	0.003	0.057
Compound_733	CC(C[C@@H]([C@H](C(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)C(=O)[C@]3([C@H]([C@@H]([C@]4([C@H]1OC(=O)O4)C2(C)C)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)C)O)NC(=O)OC(C)(C)C)C	0.78	0.709	0.313	0.549	0.73	0.787	0.489	0.661	0.4	0.53	0.603
Compound_734	CN(Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C	0.217	0.499	0.202	0.195	0.054	0.929	0.033	0.248	0.593	0.46	0.22
Compound_735	CCCCCCCN(CC(c1cc2ccccc2c2c1ccc(c2)Br)O)CCCCCCC	0.047	0.364	0.288	0.115	0.576	0.643	0.011	0.062	0.607	0.853	0.285
Compound_736	CN([C@@H](C[C@](c1ccccn1)(c1ccccc1)C(=O)N)C)C	0.069	0.618	0.005	0.122	0.033	0.279	0.001	0.041	0.223	0.012	0.098
Compound_737	O=[Bi]	0.916	0.309	0.407	0.494	0.719	0.673	0.686	0.904	0.948	1.0	0.697
Compound_738	CNCCCC1c2ccccc2C=Cc2c1cccc2	0.053	0.464	0.177	0.243	0.069	0.168	0.065	0.012	0.63	0.006	0.042
Compound_739	C=C1C(=O)O[C@H]2[C@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C	0.887	0.477	0.572	0.601	0.787	0.238	0.78	0.998	0.767	0.999	0.861
Compound_740	Cc1cc(O)c(=O)cc2c1C[C@@H]1C[C@H](O)[C@]3(C)Oc4cc(=O)c(cc(c4C[C@H]3CC(/C=C/C[C@]1(O2)C)(C)C)C)O	0.81	0.935	0.036	0.572	0.855	0.87	0.923	0.707	0.659	0.562	0.418
Compound_741	NCCCC[C@@H](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)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)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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CC(=O)N)Cc1c[nH]c2c1cccc2)CC(C)C)CO)C)Cc1c[nH]c2c1cccc2)CCCCN)CC(=O)O)CC(C)C)CCC(=O)O)CC(C)C)CC(C)C)CCC(=O)O)CCC(=O)N)CCC(=O)O)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)O)NNC(=O)C)CO)CC(C)C)Cc1cnc[nH]1)CO)CC(C)C)CCC(=O)O)CCC(=O)O)CO)CCC(=O)N)CC(=O)N)CCC(=O)N)CCC(=O)N)CCC(=O)O	0.781	0.688	0.497	0.411	0.72	0.652	0.869	0.437	0.407	0.577	0.378
Compound_742	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1	0.042	0.457	0.002	0.578	0.492	0.193	0.021	0.041	0.305	0.008	0.095
Compound_743	O=C(c1ccc2c(c1)OCO2)N1CCCCC1	0.118	0.701	0.949	0.559	0.009	0.84	0.111	0.291	0.501	0.557	0.21
Compound_745	O=CN1c2c(OC)c(ccc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.78	0.819	0.692	0.38	0.798	0.653	0.945	0.715	0.447	0.909	0.96
Compound_746	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_747	COc1nc(N)nc2c1[nH]cn2	0.531	0.363	0.948	0.315	0.219	0.136	0.003	0.115	0.542	0.549	0.657
Compound_748	CC[N+](c1cccc(c1)O)(C)C	0.712	0.471	0.063	0.432	0.606	0.089	0.026	0.262	0.069	0.03	0.229
Compound_749	CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC	0.31	0.717	0.983	0.609	0.921	0.32	0.951	0.465	0.769	0.995	0.087
Compound_750	COc1ccc2c(c1)[nH]c1c2ccnc1C	0.324	0.827	0.924	0.509	0.508	0.699	0.031	0.134	0.89	0.705	0.983
Compound_751	CCOCc1nc2c(n1CC(O)(C)C)c1ccccc1nc2N	0.41	0.564	0.975	0.499	0.697	0.765	0.156	0.314	0.396	0.352	0.643
Compound_752	OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O	0.977	0.95	0.018	0.7	0.991	0.943	0.531	0.788	0.804	0.855	0.123
Compound_753	O=P1(OCc2c(O1)cccc2)Oc1ccccc1	0.655	0.705	0.908	0.593	0.314	0.059	0.903	0.845	0.67	0.792	0.832
Compound_754	Oc1ccc(c(c1)O)c1ccc2c(c1)ccc(c2)O	0.97	0.839	0.961	0.79	0.973	0.995	0.88	0.996	0.668	0.716	0.713
Compound_755	OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O	0.318	0.569	0.006	0.272	0.107	0.177	0.002	0.047	0.059	0.011	0.087
Compound_756	Clc1ccc(c(c1)Cl)COC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.053	0.697	0.853	0.9	0.932	0.935	0.009	0.483	0.359	0.995	0.795
Compound_757	N#Cc1[nH]c2c(c1)c(OCC(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)O)ccc2	0.156	0.423	0.714	0.263	0.906	0.656	0.808	0.124	0.172	0.697	0.825
Compound_758	COc1c(C/C=C(/CCC(=O)O)\C)c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1C)COC2=O	0.589	0.777	0.637	0.489	0.493	0.8	0.944	0.817	0.367	0.542	0.973
Compound_759	OC(=O)COc1nn(c2c1cccc2)Cc1ccccc1	0.423	0.642	0.428	0.38	0.642	0.458	0.577	0.223	0.391	0.057	0.406
Compound_760	N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C	0.06	0.191	0.002	0.105	0.272	0.08	0.006	0.406	0.068	0.022	0.112
Compound_762	O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O	0.821	0.339	0.205	0.255	0.599	0.653	0.796	0.527	0.211	0.254	0.188
Compound_763	CCOC(=O)[C@@H](NP(=O)(c1ccc(o1)c1nc(sc1CC(C)C)N)N[C@H](C(=O)OCC)C)C	0.514	0.671	0.709	0.476	0.51	0.645	0.5	0.412	0.246	0.038	0.546
Compound_764	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	0.981	0.021	0.315	0.548	0.161	0.288	1.0	0.632	0.678	0.989	0.956
Compound_765	CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.053	0.544	0.012	0.226	0.132	0.294	0.001	0.008	0.473	0.004	0.114
Compound_766	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.544	0.375	0.006	0.511	0.762	0.757	0.161	0.086	0.524	0.55	0.091
Compound_767	Clc1cc(ccc1/C=C/c1cccc(c1)C(=O)O)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C	0.515	0.659	0.899	0.534	0.985	0.866	0.984	0.227	0.496	0.605	0.858
Compound_768	OS(=O)(=O)CCSSCCS(=O)(=O)O	0.514	0.09	0.055	0.263	0.392	0.378	0.23	0.169	0.381	0.871	0.44
Compound_769	Brc1cc(ccc1OCCCOc1ccc(cc1Br)C(=N)N)C(=N)N	0.952	0.593	0.619	0.637	0.674	0.706	0.192	0.952	0.636	0.719	0.508
Compound_770	OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C	0.433	0.755	0.103	0.516	0.913	0.925	0.969	0.926	0.401	0.621	0.436
Compound_771	c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3	0.949	0.744	0.972	0.65	0.888	0.566	0.998	0.954	0.962	0.998	0.944
Compound_772	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1	0.053	0.333	0.12	0.271	0.093	0.861	0.008	0.97	0.332	0.842	0.111
Compound_773	ClC=C	0.92	0.063	0.433	0.578	0.293	0.055	0.958	0.988	0.891	0.999	0.889
Compound_774	CC(=O)Nc1nnc(s1)S(=O)(=O)N	0.053	0.09	0.006	0.188	0.354	0.098	0.009	0.032	0.369	0.001	0.087
Compound_775	CC(=CC[C@@]12C[C@H](C[C@@H](C(=C)C)CCC(=C)C)C([C@](C2=O)(C(=O)C(=C1O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)(C)C)C	0.922	0.638	0.382	0.495	0.983	0.961	0.923	0.986	0.363	0.861	0.904
Compound_776	COC(C)(C)C	0.842	0.042	0.054	0.492	0.018	0.012	0.901	0.551	0.845	0.984	0.847
Compound_777	CCOc1ccc(cc1)NO	0.877	0.425	0.897	0.712	0.728	0.974	0.816	0.748	0.272	0.401	0.293
Compound_778	CCNP(=S)(O/C(=C/C(=O)OC(C)C)/C)OC	0.342	0.078	0.883	0.449	0.615	0.098	0.017	0.979	0.879	0.945	0.524
Compound_779	Brc1c(CCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.693	0.396	0.572	0.594	0.603	0.316	0.993	0.983	0.487	0.999	0.777
Compound_780	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_781	OC(=O)C1CC(C(C1)(N)C(=O)O)C(=O)O	0.007	0.336	0.024	0.143	0.192	0.34	0.274	0.002	0.374	0.0	0.221
Compound_782	CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C	0.456	0.48	0.236	0.474	0.209	0.468	0.351	0.794	0.337	0.144	0.318
Compound_783	[O-]P(=O)(OP(=O)([O-])[O-])[O-]	0.889	0.221	0.615	0.538	0.588	0.328	0.442	0.982	0.902	0.936	0.828
Compound_784	CCC[C@]([C@H]1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C	0.657	0.789	0.014	0.323	0.596	0.46	0.05	0.717	0.177	0.833	0.92
Compound_785	ClC(c1ccccc1)Cl	0.925	0.16	0.849	0.679	0.173	0.626	0.995	0.975	0.711	0.999	0.332
Compound_786	Oc1ccc2cc1Oc1ccc(cc1)CCc1c(c3ccc(CC2)cc3O)c(O)ccc1	0.741	0.658	0.902	0.753	0.985	0.653	0.546	0.993	0.222	0.974	0.876
Compound_787	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C	0.608	0.76	0.303	0.167	0.052	0.42	0.008	0.069	0.059	0.007	0.596
Compound_788	NCCCC(P(=O)(O)O)(P(=O)(O)[O-])O	0.022	0.043	0.001	0.229	0.098	0.153	0.001	0.001	0.143	0.001	0.088
Compound_789	CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C	0.448	0.666	0.024	0.04	0.237	0.181	0.191	0.013	0.418	0.014	0.151
Compound_790	Clc1ccc(cc1)C12CC3C[C@@H](C1)CC(C2)(C3)C(=O)NCc1ccncc1	0.063	0.534	0.256	0.367	0.377	0.64	0.107	0.241	0.402	0.265	0.666
Compound_791	C/C/1=C\CC(=C(C)C)C(=O)C/C(=C/CC1)/C	0.909	0.192	0.815	0.513	0.369	0.3	0.813	0.906	0.793	1.0	0.494
Compound_794	O[C@@H]1[C@@H](COP(=O)(CP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.766	0.658	0.257	0.548	0.206	0.585	0.008	0.071	0.488	0.174	0.455
Compound_795	Brc1c(Br)c(Br)c(c(c1Br)Br)Br	0.94	0.08	0.848	0.601	0.251	0.637	0.998	0.911	0.903	1.0	0.442
Compound_796	NC(=N)N1CCc2c(C1)cccc2	0.047	0.387	0.552	0.449	0.005	0.749	0.001	0.182	0.522	0.011	0.032
Compound_797	Nc1ccc(cc1)N	0.915	0.265	0.963	0.645	0.075	0.557	0.985	0.956	0.964	0.962	0.752
Compound_798	[O-]C(=O)c1ccccn1	0.253	0.198	0.437	0.375	0.049	0.065	0.042	0.151	0.717	0.319	0.591
Compound_799	O=[O]=O	0.918	0.195	0.437	0.375	0.627	0.156	0.74	0.151	0.948	0.999	0.913
Compound_800	Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1	0.177	0.615	0.022	0.202	0.083	0.744	0.029	0.043	0.598	0.067	0.076
Compound_801	C[C@H]1OC=C2C(=C(C)C(=C(C2=O)C(=O)O)O)[C@@H]1C	0.7	0.759	0.025	0.25	0.636	0.768	0.948	0.778	0.331	0.897	0.237
Compound_802	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_803	CN1CCCC(C1)CN1c2ccccc2Sc2c1cccc2	0.04	0.661	0.097	0.144	0.905	0.095	0.028	0.016	0.199	0.01	0.137
Compound_804	OC1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2O)C)C	0.928	0.98	0.027	0.653	0.938	0.915	0.04	0.712	0.184	0.987	0.615
Compound_805	BrCC(COP(=O)(OCC(CBr)Br)O)Br	0.848	0.167	0.113	0.427	0.257	0.492	0.979	0.633	0.471	0.939	0.695
Compound_806	CO[C@@H]1C[C@@H](CC[C@H]1OC(=O)C(CO)(CO)C)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C	0.949	0.91	0.041	0.832	0.754	0.886	0.008	0.971	0.791	0.276	0.425
Compound_807	CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCCNC1	0.068	0.527	0.032	0.342	0.116	0.097	0.03	0.04	0.253	0.018	0.087
Compound_808	CC[Pb](CC)CC	0.847	0.249	0.232	0.5	0.297	0.72	0.936	0.582	0.887	0.999	0.735
Compound_809	OCC(N)(C)C	0.072	0.057	0.049	0.397	0.004	0.011	0.341	0.021	0.283	0.0	0.101
Compound_810	O=CCCCCC(C)(C)C	0.928	0.071	0.268	0.499	0.063	0.259	0.983	0.95	0.666	0.966	0.776
Compound_811	O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1	0.599	0.711	0.061	0.198	0.366	0.543	0.114	0.023	0.257	0.98	0.607
Compound_812	CC[N+](CC)(CC)CC	0.23	0.523	0.414	0.534	0.027	0.03	0.007	0.128	0.648	0.785	0.087
Compound_813	CCS(=O)CC	0.655	0.13	0.293	0.505	0.05	0.015	0.905	0.332	0.39	0.999	0.617
Compound_814	Oc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1O)O	0.859	0.846	0.979	0.623	0.864	0.777	0.931	0.968	0.84	0.035	0.712
Compound_816	NC(=N)C(N=NC(C(=N)N)(C)C)(C)C	0.123	0.09	0.058	0.429	0.033	0.259	0.003	0.756	0.78	0.191	0.194
Compound_817	OC1C(O)C(O)C(C(C1O)O)O	0.609	0.183	0.06	0.445	0.115	0.163	0.042	0.153	0.318	0.696	0.076
Compound_818	OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO	0.485	0.618	0.816	0.446	0.666	0.351	0.039	0.296	0.106	0.486	0.918
Compound_819	Nc1ccccc1O	0.676	0.521	0.98	0.599	0.181	0.081	0.974	0.986	0.858	0.731	0.973
Compound_820	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)[O-])C	0.114	0.732	0.09	0.378	0.373	0.702	0.97	0.071	0.574	0.682	0.957
Compound_821	[O-]C(=O)[O-]	0.829	0.056	0.37	0.368	0.652	0.046	0.612	0.841	0.808	0.879	0.361
Compound_822	Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1	0.61	0.801	0.584	0.764	0.5	0.868	0.72	0.198	0.924	0.122	0.491
Compound_823	COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC	0.09	0.424	0.098	0.399	0.076	0.853	0.082	0.025	0.669	0.003	0.098
Compound_824	Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)S(=O)C	0.6	0.514	0.765	0.619	0.644	0.737	0.994	0.146	0.279	0.167	0.293
Compound_825	Oc1[nH]c2c(c1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2	0.679	0.399	0.279	0.264	0.682	0.652	0.747	0.199	0.167	0.019	0.117
Compound_826	C=CC(CCC=C(C)C)(O)C	0.773	0.12	0.104	0.56	0.298	0.032	0.068	0.973	0.472	0.459	0.881
Compound_827	CCN(C(CN1c2ccccc2Sc2c1cccc2)C)CC	0.059	0.603	0.451	0.057	0.908	0.096	0.019	0.01	0.058	0.119	0.087
Compound_828	Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O	0.914	0.722	0.829	0.704	0.925	0.407	0.937	0.991	0.589	0.929	0.764
Compound_829	CCOC(=O)C1=C(C)NC(=C(C1C)C(=O)OCC)C	0.309	0.56	0.683	0.525	0.331	0.225	0.096	0.04	0.554	0.573	0.876
Compound_830	O=C(c1ccccc1)C[n+]1cscc1	0.126	0.363	0.428	0.504	0.016	0.578	0.003	0.86	0.591	0.417	0.597
Compound_831	OC(=O)COc1ccccc1F	0.423	0.133	0.28	0.496	0.188	0.018	0.939	0.098	0.251	0.753	0.188
Compound_832	CNC(C1CCC(C(O1)OC1C(N)CC(C(C1O)OC1OCC(C(C1O)NC)(C)O)N)N)C	0.022	0.78	0.002	0.261	0.177	0.253	0.001	0.049	0.131	0.028	0.25
Compound_833	Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O	0.901	0.685	0.949	0.517	0.92	0.972	0.993	0.941	0.876	0.209	0.551
Compound_834	CC[C@@H](C1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)C	0.835	0.529	0.013	0.344	0.453	0.834	0.046	0.016	0.058	0.171	0.513
Compound_835	O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1	0.111	0.277	0.049	0.085	0.267	0.098	0.012	0.808	0.389	0.337	0.076
Compound_836	C=CCOc1ccccc1OCC(CNC(C)C)O	0.011	0.24	0.014	0.12	0.052	0.012	0.005	0.05	0.279	0.025	0.044
Compound_837	Clc1cc(Cl)c(c(c1Cl)Cl)Cl	0.96	0.088	0.905	0.651	0.253	0.725	0.999	0.991	0.882	0.999	0.279
Compound_838	ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N	0.068	0.369	0.007	0.16	0.093	0.226	0.002	0.927	0.36	0.042	0.105
Compound_839	O=[Ce]=O	0.903	0.183	0.428	0.503	0.648	0.055	0.74	0.98	0.948	0.999	0.904
Compound_840	NCCCC[C@@H](C(=O)N[C@H](Cc1ccccc1)C)N	0.059	0.163	0.006	0.253	0.0	0.024	0.004	0.013	0.234	0.009	0.03
Compound_841	O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl	0.174	0.559	0.671	0.324	0.527	0.689	0.321	0.899	0.469	0.501	0.34
Compound_842	NCCC(P(=O)(O)[O-])(P(=O)(O)[O-])O	0.022	0.053	0.004	0.226	0.143	0.138	0.002	0.001	0.11	0.001	0.114
Compound_843	COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-]	0.751	0.585	0.929	0.549	0.785	0.705	0.847	0.901	0.435	0.704	0.15
Compound_844	N#CC1(CCC(CC1)C(=O)O)c1ccc(c(c1)OC1CCCC1)OC	0.636	0.547	0.127	0.402	0.823	0.698	0.4	0.634	0.207	0.044	0.522
Compound_845	COc1ccccc1N(=O)=O	0.934	0.188	0.787	0.628	0.375	0.463	0.993	0.968	0.626	0.989	0.905
Compound_846	CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)[C@H]([C@H](O)C)O	0.952	0.874	0.241	0.804	0.905	0.898	0.982	0.621	0.447	0.233	0.918
Compound_847	O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N	0.437	0.179	0.018	0.188	0.236	0.508	0.003	0.177	0.382	0.044	0.348
Compound_848	OC(=O)Cc1ccc(c(c1)O)O	0.102	0.106	0.078	0.296	0.824	0.068	0.854	0.297	0.117	0.786	0.026
Compound_849	CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC	0.196	0.438	0.011	0.173	0.093	0.048	0.161	0.082	0.126	0.032	0.087
Compound_850	Oc1ccc(c(c1)C)Cl	0.815	0.118	0.786	0.652	0.42	0.057	0.408	0.097	0.755	0.989	0.734
Compound_851	CCCCCCC(c1cc(OC)c(c(c1)OC)[C@H]1C=C(CO)[C@H]2C[C@@H]1C2(C)C)(C)C	0.719	0.628	0.258	0.56	0.873	0.659	0.102	0.766	0.555	0.707	0.95
Compound_852	OC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]([C@@H]2O)([C@@H]3O)NC(=N[C@@H]1O)N)O	0.155	0.614	0.021	0.442	0.446	0.441	0.018	0.23	0.277	0.011	0.547
Compound_853	CCOC(=O)n1ccn(c1=S)C	0.053	0.272	0.081	0.343	0.012	0.401	0.04	0.014	0.374	0.844	0.869
Compound_854	Nc1ccc2c(c1)Cc1c2cccc1	0.761	0.821	0.978	0.827	0.513	0.898	0.984	0.967	0.896	0.997	0.9
Compound_855	CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)N=N#N	0.119	0.58	0.452	0.527	0.373	0.475	0.033	0.073	0.224	0.066	0.22
Compound_856	N1CCc2c(C1)[nH]c1c2cccc1	0.306	0.36	0.708	0.348	0.4	0.684	0.001	0.039	0.413	0.012	0.26
Compound_857	CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@H](OC(=O)C)C)/C	0.927	0.546	0.403	0.65	0.812	0.712	0.636	0.996	0.464	0.996	0.911
Compound_858	NCCOP(=O)(OC[C@H](OC(=O)C)COC(=O)C)O	0.406	0.101	0.004	0.407	0.127	0.059	0.005	0.0	0.443	0.003	0.081
Compound_859	ClCC(CCl)Cl	0.917	0.109	0.529	0.629	0.432	0.267	0.993	0.984	0.905	0.999	0.939
Compound_860	O=C(NC(C(=O)Nc1ccc(cc1)N(=O)=O)Cc1ccccc1)CNC(=O)CNC(=O)CCC(=O)O	0.439	0.485	0.186	0.384	0.369	0.719	0.138	0.302	0.361	0.713	0.171
Compound_861	O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl	0.938	0.489	0.745	0.645	0.693	0.23	0.998	0.769	0.683	0.236	0.53
Compound_862	CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C	0.071	0.515	0.004	0.095	0.033	0.279	0.001	0.011	0.311	0.008	0.061
Compound_863	O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CN(C1=O)CC(F)(F)F)c1cccc(c1F)F	0.6	0.551	0.233	0.486	0.677	0.566	0.271	0.943	0.401	0.029	0.1
Compound_864	COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1OC)OC	0.909	0.739	0.955	0.831	0.958	0.947	0.993	0.932	0.734	0.834	0.944
Compound_865	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_866	CCC(C(=O)c1ccc2c(c1)OCO2)NC	0.102	0.394	0.955	0.318	0.019	0.405	0.006	0.165	0.236	0.353	0.45
Compound_867	O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccc1Cl	0.798	0.759	0.985	0.71	0.661	0.652	0.825	0.825	0.574	0.422	0.801
Compound_868	ONC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.536	0.304	0.945	0.333	0.252	0.409	0.581	0.057	0.343	0.219	0.439
Compound_869	COc1cc(ccc1O)C(C(=O)O)O	0.078	0.121	0.04	0.33	0.398	0.014	0.097	0.074	0.286	0.735	0.159
Compound_870	CO[C@@H]1C[C@@H](CC[C@@H]1n1cnnn1)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C	0.862	0.704	0.21	0.699	0.165	0.766	0.027	0.995	0.844	0.792	0.262
Compound_871	CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCCNC1	0.068	0.527	0.032	0.342	0.116	0.097	0.03	0.04	0.253	0.018	0.087
Compound_872	CCc1sc2c(c1)C(=NCC(=O)N2C)c1ccccc1Cl	0.651	0.596	0.844	0.685	0.357	0.75	0.847	0.859	0.749	0.236	0.452
Compound_873	OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C	0.015	0.425	0.002	0.12	0.254	0.148	0.014	0.014	0.158	0.081	0.029
Compound_874	Clc1cc2[nH]c(=O)c(=O)[nH]c2c(c1Cl)N(=O)=O	0.738	0.577	0.312	0.513	0.567	0.354	0.964	0.903	0.703	0.961	0.582
Compound_875	COc1ccc(cc1)Oc1ncnc(c1)N(CCOc1ccc(cc1)CC1SC(=O)NC1=O)C	0.527	0.608	0.611	0.552	0.602	0.759	0.509	0.874	0.261	0.192	0.346
Compound_876	CCC(Nc1c(cc(c(c1N(=O)=O)C)C)N(=O)=O)CC	0.748	0.331	0.932	0.446	0.652	0.069	0.009	0.377	0.612	0.98	0.822
Compound_877	CN=C(N)N	0.33	0.136	0.526	0.457	0.116	0.023	0.01	0.125	0.712	0.283	0.124
Compound_878	[S-]C(=S)NCCNC(=S)[S-]	0.056	0.044	0.548	0.403	0.16	0.098	0.001	0.935	0.551	0.908	0.89
Compound_879	CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C	0.587	0.61	0.283	0.622	0.43	0.898	0.918	0.613	0.42	0.884	0.362
Compound_880	C/C(=C\c1ccccc1)/C=C/1\SC(=S)N(C1=O)CC(=O)O	0.383	0.534	0.088	0.355	0.077	0.327	0.65	0.644	0.95	0.447	0.104
Compound_881	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.989	1.0	0.016	0.735	0.924	0.898	0.037	0.221	0.555	0.989	0.112
Compound_882	[O-]N(=O)=O	0.918	0.102	0.719	0.499	0.597	0.091	0.523	0.969	0.922	0.998	0.681
Compound_883	O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1	0.197	0.601	0.144	0.574	0.5	0.652	0.087	0.214	0.362	0.753	0.289
Compound_884	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
Compound_885	C#C[C@]1(O)[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC1CCCC1	0.923	0.927	0.008	0.472	0.951	0.804	0.442	0.577	0.059	0.974	0.827
Compound_886	OC(=O)[C@@H](NC(=O)C)CSc1ccccc1	0.032	0.302	0.063	0.27	0.277	0.056	0.008	0.026	0.272	0.008	0.045
Compound_887	CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN	0.053	0.808	0.003	0.144	0.281	0.336	0.001	0.171	0.131	0.304	0.16
Compound_888	OOC(C)(C)C	0.774	0.048	0.082	0.489	0.058	0.041	0.859	0.459	0.739	0.809	0.858
Compound_889	OC(COc1ccc(c2c1oc(=O)cc2)C)CNC(C)(C)C	0.169	0.719	0.299	0.292	0.021	0.316	0.017	0.131	0.309	0.379	0.33
Compound_890	CCC1=C[C@@H]2CN(C1)Cc1c3ccccc3[nH]c1[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C	0.822	0.819	0.579	0.332	0.722	0.652	0.976	0.882	0.792	0.894	0.973
Compound_891	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1[nH]cnc1)N)CC(=O)O)CO)Cc1ccccc1)CO)CC(=O)O)CCC(=O)O)CCSC)CC(=O)N)CC(C)C)CC(=O)O)CC(=O)N)CC(C)C)C)C)CCCNC(=N)N)CC(=O)O)Cc1ccccc1)CC(=O)N)CC(C)C)CCC(=O)N	0.561	0.618	0.017	0.348	0.618	0.676	0.969	0.41	0.407	0.651	0.479
Compound_892	[Sr]	0.954	0.097	0.433	0.496	0.644	0.046	0.686	0.897	0.972	1.0	0.839
Compound_893	OC[C@@H]([C@@H]([C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CS(=O)c3c(C[C@H](NC1=O)C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)O)C)O	0.762	0.569	0.004	0.275	0.766	0.656	0.117	0.073	0.295	0.139	0.378
Compound_894	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.744	0.263	0.056	0.818	0.196	0.123	0.681	0.098	0.058	0.099	0.439
Compound_895	CN1Cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2	0.452	0.696	0.988	0.6	0.659	0.719	0.594	0.991	0.522	0.939	0.751
Compound_896	Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br	0.457	0.236	0.282	0.63	0.248	0.098	0.543	0.187	0.754	0.018	0.253
Compound_897	Brc1cc(C)c2c(c1O)nccc2	0.505	0.647	0.906	0.441	0.682	0.656	0.074	0.971	0.701	0.987	0.976
Compound_898	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)COC(=O)CC	0.967	1.0	0.538	1.0	0.648	0.934	0.078	0.063	0.353	0.353	0.057
Compound_899	OC[C@H]([C@H]1OC(=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_900	OC[C@@H]([C@H]1OC(=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_901	CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1	0.05	0.496	0.03	0.302	0.196	0.293	0.509	0.025	0.227	0.024	0.087
Compound_902	Clc1cncc(n1)N1CCNCC1	0.022	0.43	0.009	0.295	0.284	0.138	0.001	0.094	0.446	0.035	0.008
Compound_903	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C	0.563	0.703	0.058	0.374	0.24	0.547	0.211	0.218	0.371	0.204	0.34
Compound_904	OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C	0.23	0.085	0.034	0.237	0.093	0.054	0.431	0.014	0.215	0.001	0.001
Compound_905	CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1	0.422	0.691	0.015	0.312	0.406	0.486	0.002	0.464	0.266	0.088	0.594
Compound_906	CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC	0.647	0.626	0.526	0.501	0.148	0.439	0.071	0.034	0.457	0.045	0.386
Compound_907	Oc1ccc(nc1)c1noc(n1)CC(C(=O)NC1=C(CCCC1)C(=O)O)(C)C	0.376	0.669	0.152	0.32	0.448	0.583	0.142	0.402	0.313	0.371	0.416
Compound_908	COP(=S)(SCn1nnc2c(c1=O)cccc2)OC	0.66	0.525	0.955	0.676	0.866	0.2	0.572	0.215	0.738	0.008	0.401
Compound_910	O=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)NCCCCCCCCN1C[C@H](C)O[C@@H](C1)C	0.488	0.687	0.001	0.268	0.682	0.26	0.096	0.914	0.424	0.224	0.228
Compound_911	S=[Cd]	0.94	0.248	0.407	0.494	0.904	0.897	0.779	0.904	0.966	1.0	0.902
Compound_912	NCCO/N=C(/c1ccc(cc1)C(F)(F)F)\CCCCOC	0.451	0.728	0.192	0.524	0.187	0.361	0.272	0.544	0.29	0.001	0.39
Compound_913	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O	0.811	0.96	0.002	0.563	0.982	0.729	0.601	0.621	0.624	0.874	0.018
Compound_914	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C	0.653	0.759	0.21	0.56	0.5	0.694	0.977	0.688	0.616	0.896	0.629
Compound_915	CNC[C@H]1CCCC[C@]1(O)c1cccc(c1)O	0.129	0.522	0.016	0.24	0.222	0.041	0.031	0.046	0.047	0.001	0.101
Compound_916	Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.953	0.088	0.848	0.601	0.369	0.692	0.999	0.911	0.863	0.999	0.279
Compound_917	Nc1ccc(cc1)n1c2ccccc2c2c1cncc2	0.655	0.68	0.329	0.608	0.369	0.823	0.975	0.638	0.607	0.934	0.889
Compound_918	OC(=O)C[C@@H](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_919	[O-]C(=O)CCNC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)[O-]	0.228	0.619	0.673	0.259	0.461	0.67	0.221	0.652	0.372	0.107	0.241
Compound_920	S=c1ssc(c1C)c1cnccn1	0.532	0.712	0.133	0.433	0.123	0.383	0.13	0.009	0.915	0.56	0.699
Compound_921	CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C	0.938	1.0	0.0	0.64	0.961	0.739	0.954	0.761	0.971	0.557	0.617
Compound_922	ONc1ccccc1	0.961	0.495	0.926	0.66	0.115	0.79	0.982	0.845	0.879	0.972	0.513
Compound_923	OC[C@@H]1O[C@@H](C[C@H]1O)n1ccc(nc1=O)N	0.892	0.144	0.007	0.345	0.259	0.097	0.034	0.041	0.091	0.003	0.919
Compound_924	CC1=CC2(OC(C1)C(/C=C/C1CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1OC3(OCCCC3C)CCC1C)C)O)C)OC(CCC2O)CC(C(=O)O)(O)C	0.786	0.98	0.001	0.35	0.92	0.709	0.937	0.942	0.457	0.955	0.632
Compound_925	NCCCC[C@H](C(=O)N[C@H](C(=O)NCCCCCCCCN)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCS(=O)(=O)C)N)CCC(=O)O	0.552	0.508	0.002	0.224	0.397	0.708	0.89	0.262	0.406	0.117	0.205
Compound_926	Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1	0.182	0.531	0.231	0.395	0.166	0.095	0.001	0.05	0.511	0.022	0.696
Compound_927	NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(=O)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC(=N1)[C@H]([C@H](CC)C)N)CC(C)C)CCC(=O)O	0.42	0.618	0.008	0.196	0.5	0.681	0.158	0.169	0.406	0.346	0.156
Compound_928	O=C(Nc1ccc(cc1)N(=O)=O)NCc1cccnc1	0.65	0.57	0.955	0.59	0.144	0.792	0.001	0.128	0.109	0.021	0.386
Compound_929	COc1ccc(cc1)CC1OC1	0.46	0.211	0.773	0.714	0.572	0.649	0.968	0.223	0.754	0.988	0.774
Compound_930	N#Cc1ccc(cc1)C1CCCc2n1cnc2	0.436	0.627	0.446	0.685	0.294	0.577	0.001	0.282	0.856	0.162	0.751
Compound_931	Clc1ccc2c(c1)c1=NCCn1c1n2cnc1c1noc(n1)C1CC1	0.543	0.709	0.68	0.661	0.682	0.695	0.624	0.897	0.785	0.103	0.126
Compound_932	O=O	0.915	0.188	0.734	0.483	0.627	0.156	0.74	0.825	0.948	1.0	0.901
Compound_933	CSCCC(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)O)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)Cc1ccccc1)Cc1[nH]cnc1)CCC(=O)O)N	0.564	0.581	0.05	0.277	0.477	0.692	0.998	0.232	0.382	0.322	0.472
Compound_934	O=C1CCN(N1)c1ccccc1	0.34	0.393	0.884	0.489	0.105	0.098	0.036	0.221	0.398	0.003	0.153
Compound_935	OON=O	0.899	0.173	0.802	0.472	0.608	0.218	0.244	0.671	0.917	0.982	0.691
Compound_936	CN(CC/C=C/1\c2ccccc2CCc2c1cccc2Cl)C	0.117	0.43	0.007	0.271	0.428	0.328	0.036	0.053	0.197	0.06	0.441
Compound_937	CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC	0.072	0.243	0.854	0.204	0.106	0.098	0.005	0.067	0.281	0.003	0.241
Compound_938	[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_939	COC(=O)N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C	0.442	0.552	0.895	0.595	0.512	0.646	0.988	0.623	0.423	0.966	0.746
Compound_940	CCN(CCNC(=O)N(C(C)C)CCS(=O)(=O)c1ccccc1)CC	0.074	0.291	0.013	0.052	0.127	0.18	0.007	0.002	0.387	0.04	0.105
Compound_941	O/N=C/c1cc[n+](cc1)C[n+]1ccc(cc1)/C=N/O	0.159	0.599	0.782	0.512	0.094	0.879	0.019	0.823	0.56	0.138	0.719
Compound_942	COc1cc2C[C@@H](C(=O)O)N(Cc2cc1OC)C(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)C	0.385	0.699	0.623	0.205	0.024	0.11	0.036	0.181	0.215	0.037	0.105
Compound_943	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21	0.931	0.988	0.177	0.731	0.956	0.874	0.178	0.992	0.376	0.998	0.253
Compound_944	O=C(c1n[nH]c2c1cccc2)N[C@@H]1CN2CCC1CC2	0.26	0.485	0.14	0.33	0.544	0.691	0.051	0.667	0.511	0.019	0.233
Compound_945	CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.827	0.776	0.347	0.75	0.872	0.866	0.794	0.969	0.457	0.207	0.746
Compound_946	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_947	CCCCCCCCCCCCCCCCC1CO1	0.965	0.223	0.112	0.6	0.316	0.255	1.0	0.944	0.943	1.0	0.958
Compound_949	COc1ccc2c(c1)ccc(c2)[C@@H](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_950	CN(CCCOc1nn(c2c1cccc2)Cc1ccccc1)C	0.365	0.747	0.08	0.256	0.677	0.688	0.03	0.034	0.604	0.049	0.281
Compound_951	O	0.885	0.134	0.433	0.496	0.633	0.054	0.391	0.897	0.948	0.948	0.881
Compound_952	C1CN=C(N1)Cc1cccc2c1cccc2	0.025	0.196	0.17	0.128	0.005	0.098	0.006	0.013	0.474	0.021	0.066
Compound_953	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.701	0.564	0.36	0.674	0.907	0.499	0.11	0.845	0.499	0.043	0.842
Compound_954	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)COC(=O)CC	0.967	1.0	0.538	1.0	0.648	0.934	0.078	0.063	0.353	0.353	0.057
Compound_955	C=CCOc1ccccc1OCC(CNC(C)C)O	0.011	0.24	0.014	0.12	0.052	0.012	0.005	0.05	0.279	0.025	0.044
Compound_956	COc1ccccc1N1CCN(CC1)CC1CNc2n1c(=O)nc1c2cccc1	0.395	0.599	0.953	0.193	0.362	0.225	0.029	0.168	0.485	0.006	0.079
Compound_957	CCOC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl	0.076	0.789	0.927	0.52	0.879	0.934	0.998	0.047	0.345	0.65	0.93
Compound_958	CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1	0.265	0.425	0.028	0.299	0.062	0.664	0.116	0.087	0.355	0.728	0.243
Compound_959	CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C	0.952	0.797	0.991	0.81	0.921	0.725	0.993	0.942	0.362	0.822	0.932
Compound_960	OC(=O)CCC1=C(C)C2=NC1=Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)C=c1[nH]c(=CC3=NC(=C2)C(=C3CCC(=O)O)CC(=O)O)c(c1CCC(=O)O)CC(=O)O	0.66	0.62	0.664	0.325	0.74	0.652	0.978	0.077	0.214	0.284	0.723
Compound_961	COc1ccc(cc1)CC(NC[C@@H](c1cc(O)cc2c1OCC(=O)N2)O)(C)C	0.418	0.75	0.006	0.246	0.38	0.339	0.005	0.018	0.342	0.686	0.346
Compound_962	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_963	OC1CCN(CC1)c1ccc(nn1)c1ccc(cc1Cl)Cl	0.233	0.599	0.268	0.591	0.391	0.72	0.025	0.861	0.59	0.011	0.214
Compound_964	CCCCCN=C(N/N=C/c1c[nH]c2c1cc(OC)cc2)N	0.478	0.602	0.908	0.549	0.448	0.651	0.017	0.162	0.377	0.161	0.396
Compound_965	CN1[C@@H]2CC[C@H]1CC(C2)OC(c1ccccc1)c1ccccc1	0.053	0.532	0.021	0.09	0.06	0.409	0.001	0.329	0.061	0.056	0.087
Compound_966	CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1	0.053	0.532	0.021	0.09	0.06	0.409	0.001	0.329	0.061	0.056	0.087
Compound_967	Clc1cc2N=C[N-]S(=O)(=O)c2cc1S(=O)(=O)N	0.068	0.282	0.105	0.206	0.144	0.22	0.127	0.01	0.229	0.038	0.115
Compound_968	CCOc1ccc(cc1)NC(=O)C	0.175	0.334	0.669	0.527	0.389	0.499	0.072	0.018	0.356	0.046	0.262
Compound_969	C=CN1CCCC1=O	0.153	0.483	0.259	0.592	0.047	0.063	0.118	0.857	0.337	0.83	0.556
Compound_970	O=[Mg]	0.914	0.176	0.407	0.494	0.605	0.05	0.686	0.904	0.948	1.0	0.891
Compound_971	COC(=O)c1ccc2c(c1)[nH]c(c2C(=Nc1ccc(cc1)N(C(=O)CN1CCN(CC1)C)C)c1ccccc1)O	0.631	0.763	0.198	0.258	0.805	0.65	0.998	0.197	0.56	0.862	0.373
Compound_972	CNNCc1ccc(cc1)C(=O)NC(C)C	0.053	0.213	0.633	0.309	0.02	0.874	0.009	0.156	0.283	0.025	0.143
Compound_973	COc1ccc2c(c1)OC(C=C2)(C)C	0.825	0.549	0.497	0.747	0.563	0.201	0.285	0.442	0.955	0.937	0.861
Compound_974	CCN(CCCC(Nc1nc(Nc2ccc3c(c2)c(N)cc(n3)C)cc(n1)C)C)CC	0.571	0.425	0.349	0.305	0.65	0.889	0.849	0.912	0.418	0.778	0.529
Compound_975	NC1=NN(CC1)c1cccc(c1)C(F)(F)F	0.404	0.527	0.495	0.665	0.156	0.268	0.863	0.547	0.626	0.004	0.154
Compound_976	[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_977	O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2	0.457	0.514	0.079	0.243	0.027	0.547	0.092	0.275	0.588	0.149	0.084
Compound_978	ClCCNP1(=O)OCCCN1CCBr	0.097	0.289	0.16	0.356	0.363	0.219	0.001	0.994	0.706	0.098	0.162
Compound_979	O=CCCN(N=O)C	0.093	0.058	0.171	0.416	0.03	0.478	0.014	0.805	0.591	0.061	0.6
Compound_980	COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.959	0.9	0.007	0.48	0.952	0.753	0.235	0.726	0.06	0.931	0.889
Compound_981	NCCC(=O)N[C@H](C(=O)O)Cc1[nH]cnc1	0.128	0.274	0.016	0.224	0.181	0.693	0.001	0.058	0.135	0.001	0.219
Compound_982	C[N+](CCCCCNCC12CC3CC(C2)CC(C1)C3)(C)C	0.311	0.515	0.005	0.465	0.174	0.764	0.314	0.036	0.238	0.002	0.092
Compound_983	C1CN=C(O1)NC(C1CC1)C1CC1	0.053	0.363	0.14	0.308	0.21	0.409	0.0	0.057	0.517	0.465	0.508
Compound_984	OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C	0.453	0.143	0.206	0.44	0.192	0.048	0.085	0.129	0.511	0.12	0.894
Compound_985	NC[C@@H](c1ccc(c(c1)C)O)O	0.035	0.15	0.039	0.208	0.034	0.273	0.002	0.024	0.358	0.001	0.038
Compound_987	C=C1C2CCC(C1(C)C)C2	0.988	0.451	0.29	0.511	0.491	0.057	0.487	0.972	0.839	0.987	0.88
Compound_988	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl	0.925	0.165	0.605	0.63	0.905	0.599	0.994	0.957	0.95	0.994	0.918
Compound_989	OC(=O)[C@H](Cc1ccc2c(c1)oc1c2cccc1)NCP(=O)(O)O	0.062	0.553	0.055	0.257	0.19	0.3	0.938	0.078	0.254	0.053	0.31
Compound_990	CC12CCC(CC1)C(O2)(C)C	0.939	0.305	0.035	0.415	0.099	0.096	0.544	0.084	0.616	0.977	0.47
Compound_991	CC(=O)C	0.872	0.11	0.435	0.504	0.029	0.016	0.974	0.4	0.902	0.985	0.856
Compound_992	CCCCCON=O	0.72	0.125	0.242	0.558	0.029	0.052	0.991	0.938	0.728	0.835	0.757
Compound_993	OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F	0.745	0.053	0.481	0.579	0.318	0.068	0.851	0.93	0.256	0.317	0.92
Compound_994	COc1cccc(c1)Nc1ncnn2c1c(cc2)CN1CC[C@H]([C@@H](C1)O)N	0.505	0.623	0.245	0.238	0.286	0.622	0.078	0.577	0.064	0.061	0.507
Compound_995	CC1CCC2=C1CC1CCC2(C1(C)C)C	0.999	0.472	0.366	0.488	0.597	0.138	0.051	0.452	0.788	0.998	0.264
Compound_996	[O-]S(=O)(=O)[O-]	0.889	0.122	0.395	0.359	0.537	0.09	0.561	0.841	0.583	0.997	0.226
Compound_997	CSc1ccccc1OCC(CNC(C)C)O	0.016	0.441	0.008	0.128	0.335	0.237	0.007	0.003	0.182	0.014	0.151