Index	SMILES	AR	AR-LBD	AhR	Aromatase	ER	ER-LBD	PPAR-gamma	ARE	ATAD5	HSE	p53
Compound_1	O=C(c1ccccc1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)Nc1ccc(cc1)N=Nc1c(O)c2c(NC(=O)c3ccccc3)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.891	0.511	0.987	0.607	0.747	0.785	0.959	0.971	0.48	0.29	0.173
Compound_2	O=C(c1cc(ccc1O)NS(=O)(=O)c1ccccc1)C=Cc1ccc(cc1)OCCN1CCOCC1	0.505	0.559	0.472	0.585	0.752	0.841	0.409	0.747	0.334	0.541	0.345
Compound_3	Clc1ccc(cc1)C(CCc1cc(Cl)ccc1O)O	0.297	0.464	0.577	0.576	0.818	0.721	0.321	0.262	0.605	0.87	0.676
Compound_4	[O-]C(=O)CCC(=O)OC(C1(CCC2C1C1CCC2C1)C(OC(=O)CCC(=O)O)OC(=O)CCC(=O)[O-])OC(=O)CCC(=O)[O-]	0.807	0.293	0.045	0.245	0.814	0.745	0.134	0.899	0.47	0.192	0.78
Compound_5	[NH3+]CC=Cc1ccccc1	0.433	0.132	0.804	0.616	0.011	0.076	0.044	0.792	0.929	0.569	0.405
Compound_6	N#Cc1ccc(cc1)OC(=Nc1ccc(cc1)C#N)c1ccccc1	0.651	0.786	0.307	0.718	0.99	0.94	0.989	0.167	0.895	0.992	0.919
Compound_7	C=CCCC(C=CC1C(=CCCC1(C)C)C)O	0.855	0.215	0.44	0.572	0.555	0.27	0.677	0.993	0.261	0.79	0.72
Compound_8	CCCCCCC(=O)CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2(C)OC(=O)CC(=O)CCCCCC)C)C1)C	0.915	0.99	0.037	0.816	0.97	0.904	0.101	0.888	0.411	0.998	0.445
Compound_9	CCCCCCC(C(=O)NCCNCCO)(C)C	0.032	0.139	0.002	0.201	0.018	0.052	0.0	0.041	0.221	0.014	0.083
Compound_10	CCN(C(=O)c1ccccc1)c1ccc(cc1)[N+]#N	0.775	0.701	0.406	0.483	0.067	0.906	0.04	0.582	0.631	0.959	0.784
Compound_11	CC(COCC(C(=O)c1ccccc1O)C)O	0.62	0.272	0.086	0.598	0.522	0.365	0.603	0.064	0.122	0.84	0.135
Compound_12	CCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)C)CCS(=O)(=O)[O-]	0.512	0.677	0.989	0.603	0.456	0.832	0.976	0.975	0.438	0.639	0.429
Compound_13	CCSc1cc(C(=O)O)c(cc1N)OC	0.134	0.355	0.754	0.296	0.639	0.438	0.672	0.018	0.294	0.052	0.575
Compound_14	CCC(=NOC(=O)NCC1(C)CC(NC(=O)ON=C(CC)C)CC(C1)(C)C)C	0.111	0.4	0.34	0.354	0.112	0.68	0.041	0.148	0.416	0.112	0.483
Compound_15	OCCOC(=O)CCC1(OCCO1)Cc1ccccc1	0.453	0.273	0.116	0.606	0.115	0.352	0.717	0.555	0.274	0.367	0.51
Compound_16	COC(=O)CCC1(OCCO1)Cc1ccccc1	0.575	0.371	0.299	0.535	0.091	0.179	0.997	0.764	0.364	0.841	0.837
Compound_17	N#CC1CCC=C(C1)CCC=C(C)C	0.981	0.274	0.539	0.602	0.575	0.092	0.664	0.939	0.787	0.95	0.873
Compound_18	Cc1cc(ccc1N=Nc1ccc(cc1)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)c1ccc(cc1)N(=O)=O	0.861	0.592	1.0	0.702	0.707	0.729	0.959	0.987	0.486	0.53	0.356
Compound_19	CCN1CCCC1CNS(=O)(=O)c1cc(Cl)c(cc1OC)N	0.176	0.472	0.045	0.047	0.685	0.648	0.009	0.003	0.306	0.005	0.233
Compound_20	NCCCN(CCCN)CCCN(C)C	0.044	0.171	0.0	0.137	0.017	0.017	0.0	0.183	0.21	0.042	0.179
Compound_21	CCC=C(C1OCC(O1)C)C	0.867	0.285	0.338	0.608	0.231	0.232	0.899	0.99	0.394	0.991	0.936
Compound_22	Cc1ccc(cc1)C1(NC(=O)NC1=O)c1ccc(cc1)O	0.282	0.533	0.421	0.42	0.423	0.772	0.953	0.009	0.405	0.004	0.57
Compound_23	OCC(CN(C(=O)c1c(I)c(NC(=O)CCSCCC(=O)Nc2c(I)c(C(=O)N(CC(CO)O)C)c(c(c2I)C(=O)N(CC(CO)O)C)I)c(c(c1I)C(=O)N(CC(CO)O)C)I)C)O	0.049	0.604	0.017	0.476	0.245	0.53	0.371	0.007	0.35	0.036	0.382
Compound_24	COc1cc(N=Nc2ccc(c3c2cc(cc3)S(=O)(=O)[O-])N=Nc2cccc(c2)S(=O)(=O)[O-])c2c(c1N=Nc1c(O)c3ccc(c(c3cc1S(=O)(=O)[O-])N=Nc1cccc(c1)S(=O)(=O)[O-])N)ccc(c2)S(=O)(=O)[O-]	0.663	0.503	0.998	0.577	0.74	0.716	0.784	0.981	0.437	0.385	0.211
Compound_25	CCCCCCCCCCCCCCCCOC(=O)C=CCCCCCCCCCCCCC	0.997	0.009	0.235	0.74	0.869	0.685	1.0	0.992	0.97	1.0	0.942
Compound_26	CCCCC(CSP(=O)(OCC(C)C)S)CC	0.868	0.07	0.019	0.354	0.188	0.129	0.999	0.012	0.716	0.999	0.716
Compound_27	O=C(c1cc(ccc1O)NC(=O)C)C=Cc1ccc(cc1)OCCN1CCOCC1	0.594	0.632	0.506	0.659	0.629	0.851	0.115	0.628	0.384	0.936	0.373
Compound_28	CC(=O)Nc1ccc(c(c1)C(=O)C=Cc1ccc(cc1)C(=O)O)O	0.622	0.783	0.424	0.588	0.705	0.886	0.896	0.762	0.353	0.962	0.091
Compound_29	CCCCc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1C)Cl	0.883	0.729	0.957	0.736	0.867	0.908	0.96	0.968	0.564	0.986	0.712
Compound_30	CCCCCCCCCCCCCCCCN(C(=O)C(C(C(C(CO)O)O)O)O)CCCN	0.107	0.204	0.018	0.429	0.021	0.205	0.006	0.005	0.202	0.007	0.098
Compound_31	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O	0.764	0.051	0.056	0.691	0.244	0.228	0.897	0.383	0.142	0.743	0.181
Compound_32	NS(=O)(=O)c1cccc(c1)Nc1nnns1	0.276	0.216	0.005	0.19	0.193	0.705	0.016	0.005	0.271	0.005	0.213
Compound_33	CCOP(=S)(OCP(=O)(OC)OC)CC	0.685	0.048	0.487	0.525	0.374	0.283	0.914	0.413	0.409	0.994	0.672
Compound_34	[O-]S(=O)(=O)c1nc(nc(n1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.756	0.306	0.503	0.401	0.365	0.288	0.05	0.731	0.641	0.671	0.214
Compound_35	CCCCC=CCCCC(=O)O	0.547	0.031	0.142	0.094	0.362	0.006	0.908	0.101	0.33	0.98	0.199
Compound_36	OC(C(Cl)(Cl)Cl)c1ccc(c(c1)C(=O)O)O	0.433	0.222	0.008	0.329	0.562	0.859	0.292	0.206	0.409	0.924	0.529
Compound_37	CCCOCCc1noc(n1)c1cc(ccc1N=Nc1c(NCCCC)nc(c(c1C)C#N)NCCCC)N(=O)=O	0.661	0.681	0.973	0.671	0.628	0.7	0.375	0.684	0.546	0.626	0.669
Compound_38	CCCCCCCCCCCC1=NCCN1CCOCC(=O)[O-]	0.286	0.439	0.099	0.45	0.024	0.387	0.26	0.525	0.812	0.724	0.415
Compound_39	CCC=CCCC(OC(=O)C)CC	0.937	0.021	0.037	0.547	0.48	0.049	0.994	0.873	0.86	1.0	0.936
Compound_40	C1=CCC2(CC1)COC(OC2)C1CC2CC1C=C2	0.935	0.432	0.092	0.589	0.731	0.551	0.592	0.954	0.31	0.897	0.845
Compound_41	CN1CCC23C4C1Cc1c2c(OC3C(CC4)(O)S(=O)(=O)[O-])c(cc1)O	0.606	0.739	0.066	0.349	0.259	0.568	0.037	0.129	0.305	0.605	0.566
Compound_42	Cc1cc(ccc1N=Nc1ccc(cc1)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])NCS(=O)(=O)[O-]	0.731	0.545	0.999	0.571	0.721	0.739	0.899	0.995	0.452	0.188	0.254
Compound_43	O=CC1=C(C)C(CCC1)C	0.983	0.258	0.512	0.534	0.087	0.266	0.987	0.801	0.719	0.999	0.771
Compound_44	CCCCCCC(CSSCC(CCCCCC)Cl)Cl	0.938	0.204	0.367	0.703	0.806	0.795	0.999	0.998	0.87	1.0	0.783
Compound_45	OC(C(F)(F)F)c1ccc(cc1)N1CCOCC1	0.436	0.43	0.16	0.405	0.477	0.224	0.903	0.034	0.239	0.106	0.528
Compound_46	CC(CCCC(=CCOC(=O)C)C)C	0.973	0.042	0.948	0.605	0.475	0.06	0.977	0.974	0.459	0.999	0.935
Compound_47	CCCCCCCCC=CCCCCCCCC(=O)N(CCNCCNCCO)CCO	0.332	0.132	0.022	0.393	0.054	0.358	0.007	0.047	0.133	0.129	0.226
Compound_48	CC1=NN(C(=O)C1N=Nc1cc(ccc1O)S(=O)(=O)Nc1ccccc1C(=O)[O-])c1ccccc1	0.505	0.444	0.731	0.48	0.546	0.647	0.6	0.448	0.404	0.225	0.284
Compound_49	COC(=O)CCC(C1CCC2C1(C)C(=O)CC1C2C(OC(=O)C)CC2C1(C)CCC(C2)O)C	0.589	0.895	0.007	0.548	0.878	0.912	0.029	0.879	0.261	0.687	0.458
Compound_50	OC(COc1ccccc1)CNc1ccc(cc1)Cc1ccc(cc1)N	0.25	0.619	0.448	0.344	0.924	0.849	0.086	0.124	0.418	0.011	0.507
Compound_51	CCCCCCCCC1OCC(O1)C	0.944	0.313	0.188	0.595	0.087	0.176	0.995	0.965	0.429	0.997	0.837
Compound_52	N#[N+]c1c(Cl)cc(cc1Cl)N(=O)=O	0.986	0.238	0.929	0.692	0.339	0.331	0.999	0.992	0.765	0.996	0.938
Compound_53	CN1CCCC(C1)c1ccccn1	0.039	0.485	0.016	0.096	0.037	0.681	0.001	0.028	0.521	0.005	0.095
Compound_54	Cc1ccc(cc1)C1CCCCN1	0.093	0.22	0.071	0.409	0.006	0.193	0.0	0.029	0.747	0.011	0.005
Compound_55	CC1CCCNC1c1ccccc1	0.128	0.268	0.042	0.292	0.006	0.189	0.0	0.023	0.726	0.006	0.01
Compound_56	CN1CCCCC1C1CCCCC1	0.924	0.332	0.025	0.058	0.03	0.355	0.0	0.033	0.773	0.007	0.038
Compound_57	CN1CCCC(C1)Cc1ccccc1	0.203	0.282	0.028	0.085	0.009	0.132	0.0	0.005	0.534	0.007	0.013
Compound_58	O=C1CC(C)C2(C(=C1)C=C(CC2)C(C)C)C	0.994	0.728	0.256	0.696	0.525	0.618	0.015	0.79	0.428	1.0	0.406
Compound_59	CC1COC2(C1)CCCCC2C	0.957	0.419	0.015	0.478	0.119	0.065	0.927	0.778	0.717	0.98	0.915
Compound_60	CCC(CCC1CCC(C1(C)C)C)C=O	0.972	0.259	0.214	0.433	0.159	0.515	0.662	0.293	0.464	1.0	0.894
Compound_61	CCC(C=CC1=C(C)CCCC1(C)C)O	0.96	0.255	0.711	0.706	0.604	0.675	0.328	0.964	0.774	0.994	0.933
Compound_62	COc1ccc(c(c1)O)C=C(C)C	0.895	0.523	0.721	0.709	0.57	0.189	0.22	0.253	0.631	0.89	0.965
Compound_63	CC([N+](C)(C)C)(c1ccccc1)C	0.264	0.302	0.233	0.538	0.007	0.309	0.006	0.153	0.274	0.356	0.104
Compound_64	N#CCC(=O)OCCC1CCCCCC1CC	0.955	0.231	0.095	0.667	0.411	0.047	0.907	0.954	0.511	0.847	0.912
Compound_65	BrCCOC(=O)C1(CC2CC1CC2)c1ccccc1	0.675	0.521	0.334	0.776	0.5	0.585	0.671	0.961	0.204	0.992	0.947
Compound_66	OC(=O)C1(CC2CC1CC2)c1ccccc1	0.212	0.414	0.24	0.322	0.373	0.263	0.204	0.12	0.046	0.833	0.339
Compound_67	CCOC(=O)C1(CC2CC1CC2)c1ccccc1	0.697	0.469	0.368	0.67	0.387	0.304	0.448	0.695	0.095	0.996	0.888
Compound_68	CC(CC(c1ccc(cc1)C(C)C)(C)C)O	0.57	0.094	0.086	0.554	0.082	0.186	0.134	0.057	0.338	0.419	0.134
Compound_69	CCC(C(Cc1ccccc1)(C)C)O	0.745	0.178	0.102	0.541	0.084	0.194	0.595	0.624	0.391	0.853	0.385
Compound_70	CCCC[Sn](OC(=O)c1ccc(cc1)C(C)(C)C)(CCCC)CCCC	0.802	0.309	0.389	0.61	0.947	0.953	0.967	0.682	0.786	0.993	0.68
Compound_71	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)O)N=NC2C(=O)N(N=C2C(=O)O)c2ccc(cc2)S(=O)(=O)O)nc(n1)Oc1cccc(c1)C(C)(C)C	0.655	0.474	0.992	0.57	0.688	0.653	0.913	0.638	0.408	0.845	0.487
Compound_72	Clc1nc(Nc2ccc(c(c2)N=NC2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)[O-])C)S(=O)(=O)[O-])nc(n1)Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.594	0.458	0.995	0.566	0.737	0.643	0.54	0.982	0.408	0.125	0.385
Compound_73	CCCCCCCCOC(=O)C(C(=O)CCl)Cl	0.924	0.063	0.053	0.685	0.417	0.222	0.999	0.761	0.731	0.996	0.952
Compound_74	CCC(=CCC1C2CCC(C1(C)C)C2)C=O	0.999	0.507	0.15	0.63	0.43	0.348	0.573	0.942	0.774	1.0	0.966
Compound_75	CCCCCCCCCCCCCCC=CC=CNC(=O)Nc1ccc(c(c1)NC(=O)NC=CC=CCCCCCCCCCCCCCC)C	0.671	0.357	0.878	0.648	0.539	0.765	0.409	0.864	0.868	0.945	0.511
Compound_76	O=C=NCc1cccc(c1)NC(=O)OCCOC(=O)Nc1cccc(c1)CN=C=O	0.666	0.723	0.948	0.674	0.415	0.932	0.848	0.586	0.59	0.138	0.689
Compound_77	CC(c1ccc(cc1)N1CCNCC1)(C)C	0.173	0.415	0.035	0.298	0.103	0.348	-0.0	0.24	0.561	0.007	0.093
Compound_78	Oc1ccc(cc1)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.746	0.513	0.994	0.717	0.863	0.752	0.917	0.998	0.493	0.669	0.098
Compound_79	COc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])Nc1nc(F)nc(n1)N(c1ccccc1)CC	0.816	0.539	0.998	0.608	0.789	0.691	0.897	0.957	0.445	0.761	0.515
Compound_80	C[Si]1(C)OCCOCCOCCOCCO1	0.803	0.168	0.217	0.51	0.111	0.13	0.927	0.13	0.794	0.901	0.473
Compound_81	CCC(c1cc(ccc1OCCCC(=O)Nc1cccc(c1)C(=O)CC(=O)Nc1cc(OC)c(cc1OC)Cl)C(CC)(C)C)(C)C	0.467	0.705	0.732	0.639	0.802	0.708	0.955	0.639	0.42	0.689	0.423
Compound_82	O=C(c1ccc(c(c1)N(=O)=O)C)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.849	0.569	0.991	0.576	0.577	0.702	0.887	0.986	0.414	0.704	0.389
Compound_83	O=C(c1ccc(c(c1)N)C)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.806	0.528	0.979	0.589	0.572	0.718	0.854	0.979	0.465	0.22	0.229
Compound_84	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1cc(C)c(c(c1Cc1c(cc(c(c1O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)C)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O	0.672	0.63	0.644	0.698	0.812	0.658	0.871	0.961	0.416	0.134	0.181
Compound_85	CCOc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1OC)S(=O)(=O)NCCNS(=O)(=O)c1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(cc1)OCC)OC	0.634	0.539	0.689	0.534	0.752	0.683	0.436	0.791	0.393	0.632	0.251
Compound_86	CCCCCCOC(=O)CCCC(c1cc(O)c(cc1O)C(CCCC(=O)OCCCCCC)(C)C)(C)C	0.873	0.281	0.473	0.734	0.756	0.804	0.274	0.906	0.528	0.973	0.885
Compound_87	CC(C(c1ccccc1)(c1ccccc1)C(=O)O)C[NH+]1CCOCC1	0.013	0.417	0.031	0.233	0.132	0.06	0.27	0.009	0.332	0.002	0.23
Compound_88	CN(C=Nc1c(C)cc(nc1C)C)C	0.133	0.414	0.388	0.58	0.051	0.444	0.168	0.257	0.45	0.098	0.073
Compound_89	Oc1ccc(c(c1C1CC2C(C1)C1CC2CC1)C1CC2C(C1)C1CC2CC1)O	0.865	0.423	0.308	0.64	0.777	0.666	0.529	0.92	0.463	0.987	0.912
Compound_90	COc1ccc2c(c1)c1cc3C(C)N(CCc3c(c1[nH]2)C)Cc1ccccc1	0.255	0.692	0.774	0.285	0.875	0.734	0.989	0.107	0.492	0.138	0.613
Compound_91	O=C(CC1C2CCC(C1(C)C)C2)CCC(=O)C	0.983	0.44	0.05	0.456	0.287	0.119	0.216	0.439	0.485	0.986	0.772
Compound_92	CC(C1CCC(CC1)CC(C1OCCO1)C)C	0.954	0.238	0.107	0.435	0.114	0.181	0.982	0.817	0.352	0.992	0.447
Compound_93	CC(COC(=O)CCc1cocc1)C	0.659	0.121	0.233	0.624	0.059	0.155	0.916	0.141	0.485	0.942	0.666
Compound_94	CCN(c1ccc(c(c1)C)N=Nc1n[nH]c(c1)c1ccccc1)CC	0.261	0.784	0.991	0.556	0.65	0.751	0.756	0.867	0.729	0.763	0.297
Compound_95	CC(=O)OCC(C1(O)CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)C)O	0.95	1.0	0.024	0.965	0.966	0.962	0.646	0.873	0.793	0.212	0.085
Compound_96	CC(Sc1nccnc1C)C	0.243	0.459	0.627	0.505	0.457	0.294	0.125	0.47	0.819	0.541	0.716
Compound_97	CC(C(=O)OCCCCCCCC)Oc1cc(Cl)c(cc1Cl)Cl	0.597	0.313	0.587	0.779	0.515	0.163	0.96	0.996	0.511	0.998	0.649
Compound_98	CC(=CCOC(=O)C(=C)C)CCC=C(C)C	0.865	0.042	0.473	0.603	0.484	0.091	0.992	0.991	0.922	0.999	0.95
Compound_99	COC(=O)C=C(OC)CCl	0.979	0.1	0.6	0.724	0.322	0.029	0.999	0.998	0.999	0.912	0.962
Compound_100	N#[N+]c1c(Br)cc(cc1N(=O)=O)N(=O)=O	0.994	0.321	0.929	0.672	0.672	0.651	0.992	0.992	0.838	0.996	0.896
Compound_101	OCCN1CCN(CC1)CC(CS(=O)(=O)O)O	0.01	0.329	0.023	0.12	0.077	0.173	0.003	0.483	0.327	0.183	0.436
Compound_102	O=C1N(N=C(C1N=Nc1ccc(cc1S(=O)(=O)O)NC(=O)c1cc(Cl)nnc1Cl)C(=O)O)c1ccc(cc1)S(=O)(=O)O	0.593	0.463	1.001	0.67	0.668	0.648	0.353	0.833	0.407	0.174	0.352
Compound_103	CC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1S(=O)(=O)O)ccc(c2)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O	0.584	0.516	0.896	0.413	0.779	0.675	0.849	0.8	0.397	0.325	0.365
Compound_104	CCCCCCCC1N(CCOCCC(=O)OC)C=CN1CCC(=O)OC	0.398	0.481	0.068	0.223	0.399	0.268	0.889	0.13	0.418	0.88	0.78
Compound_105	CCCCCCCC1N(CCO)C=CN1CCC(=O)[O-]	0.355	0.387	0.086	0.193	0.224	0.088	0.004	0.23	0.132	0.141	0.46
Compound_106	CCCCCCCCCCCCCCCCCCOCC(OC(=O)C)CO	0.957	0.103	0.028	0.599	0.221	0.35	0.817	0.275	0.85	0.965	0.365
Compound_107	Oc1ccc2c(c1)c1cc3c(c(c1n2C)C)cc[n+](c3C)C	0.34	0.784	0.755	0.546	0.746	0.872	0.97	0.789	0.655	0.956	0.963
Compound_108	CCCCCCCCCCCCCC1=NC(CO1)(C)CO	0.595	0.41	0.107	0.648	0.042	0.315	0.754	0.249	0.437	0.012	0.52
Compound_109	OCC1(C)COC(=N1)CCCCCCCCCCCCCCC(C)C	0.595	0.41	0.43	0.591	0.049	0.243	0.693	0.125	0.175	0.103	0.428
Compound_110	NCCN1CCN(CC1)c1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccc(cc2)c2nc3c(s2)cc(cc3)C)S(=O)(=O)O)nc(n1)N1CCN(CC1)CCN	0.683	0.516	0.731	0.553	0.708	0.658	0.945	0.89	0.434	0.024	0.633
Compound_111	CCN(c1ccc(cc1)C(=C1C=CC(=[N+](Cc2ccccc2S(=O)(=O)[O-])CC)C=C1)c1ccccc1)Cc1ccccc1S(=O)(=O)[O-]	0.802	0.523	0.741	0.701	0.969	0.909	0.932	0.998	0.427	0.915	0.261
Compound_112	CCCCCCCCCCCCCCCCCCCCCC1=NC(CO1)(CC)CO	0.68	0.41	0.107	0.648	0.043	0.287	0.803	0.249	0.443	0.012	0.52
Compound_113	CCCCCCCCCCCCCCCC=CC1=NCCN1CCN1CCN=C1C=CCCCCCCCCCCCCCCC	0.4	0.558	0.43	0.606	0.177	0.695	0.476	0.826	0.98	0.56	0.211
Compound_114	CCCCC(CNc1ccc2c(c1N=Nc1ccc(c(c1)C)N=Nc1ccccc1C)cccc2)CC	0.781	0.535	0.776	0.49	0.869	0.86	0.8	0.507	0.597	0.983	0.344
Compound_115	CCOC(=O)C(Cc1ccc2c(c1)OCO2)C=O	0.654	0.4	0.87	0.623	0.265	0.593	0.949	0.578	0.318	0.979	0.924
Compound_116	CCCCCCCCCOC(=O)c1ccccc1N=Nc1c(O)[nH]c(=O)c(c1C)[n+]1ccccc1	0.616	0.661	0.169	0.481	0.427	0.644	0.433	0.301	0.732	0.065	0.369
Compound_117	CC(OC(=O)C)COC1CCCCC1	0.902	0.229	0.072	0.52	0.179	0.087	0.985	0.258	0.823	0.963	0.1
Compound_118	CC(C(Cc1ccccc1)(C)C)OC(=O)C	0.734	0.125	0.519	0.53	0.224	0.132	0.915	0.887	0.829	0.717	0.158
Compound_119	CC(C1CCC2C(C1)CCCC2)O	0.928	0.346	0.036	0.453	0.233	0.085	0.468	0.247	0.413	0.978	0.378
Compound_120	CC(=O)C(=CC1CC2CC1CC2)C	1.001	0.529	0.502	0.58	0.339	0.096	0.123	0.892	0.853	1.0	0.899
Compound_121	O=C(C(C(=O)C)N=Nc1cc(ccc1Cl)C(F)(F)F)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.556	0.618	0.997	0.718	0.488	0.756	0.404	0.896	0.429	0.396	0.861
Compound_122	CCCCCC(COC=O)O	0.651	0.067	0.053	0.53	0.115	0.248	0.757	0.391	0.444	0.832	0.202
Compound_123	OCCN1CC[NH+](C1CCCCCC)CCC(=O)[O-]	0.033	0.38	0.015	0.174	0.058	0.01	0.0	0.34	0.238	0.012	0.261
Compound_124	CC1CC=CCCCCCCCCCCC(=O)C1	0.993	0.165	0.286	0.512	0.256	0.023	0.975	0.63	0.474	1.0	0.767
Compound_125	CCCCC(CNc1ccc2c(c1N=Nc1ccc(cc1C)N=Nc1cccc(c1)C)cccc2)CC	0.773	0.535	0.775	0.49	0.869	0.86	0.8	0.502	0.593	0.983	0.344
Compound_126	COc1cc(N=Nc2ccc(cc2S(=O)(=O)O)Cl)c2c(c1N=Nc1c(O)c3ccc(cc3cc1S(=O)(=O)O)Nc1ccccc1)ccc(c2)S(=O)(=O)O	0.655	0.458	0.98	0.513	0.738	0.657	0.738	0.839	0.444	0.964	0.328
Compound_127	COC(=O)CC[N+](c1ccccc1)(CCC(=O)OC)C	0.483	0.616	0.104	0.515	0.194	0.061	0.099	0.63	0.247	0.012	0.355
Compound_128	O=C1NCCC(C1)(O)c1ccc(cc1)Cl	0.016	0.499	0.135	0.346	0.073	0.138	0.0	0.05	0.38	0.005	0.147
Compound_129	N#CC(c1c(F)cccc1Cl)C(=O)C	0.831	0.18	0.525	0.645	0.594	0.075	0.766	0.712	0.517	0.97	0.931
Compound_130	CC(=O)C(c1c(F)cccc1Cl)C(=O)O	0.184	0.153	0.048	0.336	0.587	0.163	0.762	0.089	0.274	0.464	0.184
Compound_131	N#CC(c1ccccc1F)C(=O)C	0.802	0.17	0.525	0.674	0.211	0.052	0.472	0.68	0.475	0.897	0.862
Compound_132	Clc1nc(nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc(cc1S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Nc1cccc(c1)S(=O)(=O)[O-]	0.837	0.413	0.998	0.597	0.749	0.718	0.756	0.997	0.467	0.472	0.438
Compound_133	CCCCCCCCCCCCCCCCCC(=O)OC(CC(CC(C)C)C)CC(C)C	0.871	0.021	0.475	0.5	0.112	0.04	0.995	0.153	0.217	0.999	0.833
Compound_134	C[S+]=c1ssc(c1CC(C)(C)C)C(C)(C)C	0.955	0.455	0.256	0.438	0.216	0.205	0.993	0.339	0.901	0.999	0.812
Compound_135	CCCC(=O)OC1(CCC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F)C(=O)CO	0.974	1.0	0.148	0.99	0.648	0.934	0.078	0.055	0.214	0.224	0.072
Compound_136	N#CCC(CCCC(O)(C)C)C	0.954	0.117	0.013	0.452	0.362	0.066	0.648	0.625	0.439	0.111	0.63
Compound_137	CCCCCCCCCC=CCC(C(=O)OCCN)CC(=O)[O-]	0.619	0.122	0.017	0.466	0.26	0.064	0.621	0.277	0.663	0.948	0.398
Compound_138	Oc1ccc(cc1Cc1ccccc1)c1ccccc1Cc1ccccc1	0.807	0.611	0.933	0.811	0.985	0.992	0.539	0.996	0.78	0.863	0.534
Compound_139	Oc1ccc(c(c1)Cc1ccccc1)c1ccccc1	0.847	0.737	0.929	0.83	0.989	0.972	0.929	0.997	0.79	0.85	0.563
Compound_140	CCCCC(=O)OC1CCCC=CCC1	0.942	0.227	0.237	0.633	0.437	0.031	0.994	0.923	0.37	1.0	0.449
Compound_141	CCCCCCCCCCCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CC	0.874	0.458	0.902	0.732	0.481	0.661	0.344	0.807	0.446	0.4	0.517
Compound_142	OC(=O)c1cc2ccccc2c(c1O)N=Nc1cccc(c1Cl)Cl	0.833	0.768	0.959	0.488	0.841	0.781	0.997	0.96	0.496	0.969	0.925
Compound_143	COc1ccc(cc1S(=O)(=O)CCOS(=O)(=O)[O-])N=NC1C(=NN(C1=O)c1ccc(cc1)S(=O)(=O)[O-])C	0.445	0.547	0.97	0.493	0.633	0.651	0.01	0.929	0.407	0.079	0.326
Compound_144	N#CCCNCCC(CC(CN)(C)C)C	0.097	0.174	0.007	0.207	0.101	0.047	0.0	0.155	0.413	0.024	0.169
Compound_145	OC1CCc2c(C1)ccc(c2)C(C)(C)C	0.298	0.535	0.137	0.53	0.19	0.512	0.195	0.043	0.799	0.965	0.478
Compound_146	N#CC=CC1C(C)CCC2C1C2(C)C	0.999	0.228	0.084	0.67	0.843	0.121	0.689	0.856	0.735	0.686	0.485
Compound_147	CC1CC2C(CC1C=CC#N)C2(C)C	0.999	0.205	0.069	0.619	0.843	0.121	0.689	0.91	0.757	0.95	0.593
Compound_148	O=CC1C(C)CCC2C1C2(C)C	0.972	0.23	0.147	0.546	0.2	0.239	0.872	0.426	0.471	0.973	0.287
Compound_149	Clc1nc(Nc2ccc(cc2S(=O)(=O)[O-])Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])c(c(n1)Cl)Cl	0.589	0.401	0.983	0.569	0.725	0.665	0.94	0.992	0.428	0.092	0.515
Compound_150	[O-]S(=O)(=O)c1cc2cc(cc(c2c(c1N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])O)NC(=O)c1cccc(c1)Nc1nc(F)nc(c1Cl)F)S(=O)(=O)[O-]	0.748	0.413	0.993	0.581	0.747	0.651	0.867	0.982	0.481	0.532	0.392
Compound_151	Fc1nc(Nc2cc(cc(c2C)Nc2cc(c(c3c2C(=O)c2ccccc2C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.609	0.411	0.981	0.589	0.737	0.658	0.981	0.989	0.443	0.097	0.5
Compound_152	NCc1ccc(cc1)[Si](C=C)(C)C	0.505	0.191	0.742	0.533	0.01	0.48	0.012	0.884	0.658	0.045	0.098
Compound_153	N#[N+]c1cc(OC)c(cc1N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)C	0.868	0.591	0.926	0.72	0.599	0.644	0.879	0.395	0.471	0.946	0.758
Compound_154	CCCCCCCCCCOC(=O)C(CC(CC(=O)OCCCCCCCC)(C)C)C	0.848	0.002	0.663	0.634	0.175	0.109	0.992	0.892	0.37	0.993	0.882
Compound_155	NCCC(CC(CNCCC#N)C)(C)C	0.105	0.174	0.009	0.239	0.101	0.047	0.0	0.147	0.333	0.024	0.169
Compound_156	COc1cc(N)c(cc1C(=O)NCC1CCCN1Cc1ccccc1)S(=O)(=O)CC	0.124	0.549	0.072	0.097	0.567	0.434	0.362	0.019	0.387	0.002	0.134
Compound_157	OCCCCCCOC=O	0.614	0.246	0.084	0.54	0.05	0.306	0.869	0.366	0.162	0.589	0.562
Compound_158	C=CC(=O)OCCCCCOC(=O)C(Br)C	0.969	0.145	0.294	0.849	0.876	0.367	0.999	1.0	0.823	1.0	0.953
Compound_159	COc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(O)ccc2c1cccc2	0.843	0.58	0.889	0.55	0.854	0.718	0.914	0.846	0.477	0.812	0.17
Compound_160	CCCCOC(=O)C(OOCC)CCCC	0.838	0.024	0.068	0.69	0.06	0.083	0.966	0.968	0.427	0.995	0.777
Compound_161	CCOC(=O)C(CC1CCC2CC1C2(C)C)C#N	0.943	0.48	0.102	0.583	0.771	0.604	0.573	0.856	0.401	0.831	0.765
Compound_162	OC(=O)C=Cc1cccc(n1)C(c1ccc(cc1)C)(CCN1CCCC1)O	0.299	0.602	0.272	0.319	0.512	0.558	0.356	0.379	0.441	0.014	0.177
Compound_163	CCCCCCCCC=CCCCCCCCCOCCOCCOS(=O)(=O)[O-]	0.983	0.088	0.043	0.491	0.438	0.659	0.999	0.924	0.119	0.999	0.372
Compound_164	CCCCCCCCC(S(=O)(=O)[O-])C(CCCCCCCCOCCOCCOS(=O)(=O)[O-])O	0.73	0.16	0.024	0.482	0.189	0.626	0.497	0.865	0.36	0.902	0.327
Compound_165	O=C1CCC(N1)C(=O)Oc1ccccc1C(=O)O	0.066	0.295	0.026	0.244	0.041	0.065	0.189	0.043	0.391	0.028	0.025
Compound_166	COc1ccc2c(c1O)C13CC=CC=C3C(C2)N(CC1)C	0.663	0.793	0.473	0.202	0.135	0.283	0.005	0.904	0.373	0.024	0.093
Compound_167	CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)O	0.903	0.058	0.045	0.735	0.274	0.348	0.874	0.829	0.565	0.879	0.512
Compound_168	Oc1cc(O)cc(c1)C(=O)C[NH+](C(C)C)Cc1ccccc1	0.096	0.602	0.646	0.429	0.334	0.536	0.034	0.631	0.414	0.003	0.264
Compound_169	OC(C(C)C)CCc1ccccc1	0.721	0.121	0.057	0.528	0.054	0.078	0.587	0.328	0.214	0.038	0.06
Compound_170	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)ccc(c2)S(=O)(=O)N)CC	0.461	0.589	0.493	0.495	0.634	0.647	0.913	0.723	0.378	0.137	0.356
Compound_171	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_172	O=N(=O)c1cc(N=Nc2ccc3c(c2O)c(Cl)ccc3Cl)c(c(c1)S(=O)(=O)[O-])O	0.907	0.554	0.988	0.534	0.733	0.659	0.524	0.987	0.495	0.862	0.457
Compound_173	CCCCCCCCCCCCCCCCCCCCOC(=O)C=CCCCCCCCCCCCCC	0.997	0.009	0.235	0.74	0.869	0.685	1.0	0.992	0.97	1.0	0.942
Compound_174	CCCCCCCCCCCCCCCC=CCC(C(=O)OCC1CCCCC1)CC(=O)[O-]	0.935	0.12	0.089	0.47	0.491	0.143	0.997	0.854	0.836	0.999	0.947
Compound_175	OCCCC(=O)N(CC1(CCC2C1C1CCC2C1)CN(C(=O)CCCO)C)C	0.583	0.379	0.07	0.484	0.348	0.818	0.278	0.181	0.306	0.0	0.36
Compound_176	C[NH+](CCOc1c(ccc(c1Cl)C)C(C)C)C	0.035	0.273	0.15	0.504	0.572	0.285	0.004	0.123	0.362	0.009	0.128
Compound_177	CC(=O)CC(=O)OCC1CC2CC1C1C2CCC1	0.885	0.304	0.046	0.572	0.58	0.754	0.306	0.088	0.462	0.81	0.535
Compound_178	OC(CN(c1cccc(c1)F)C)CNC(=O)c1ccccc1	0.505	0.497	0.436	0.278	0.148	0.568	0.01	0.256	0.306	0.005	0.186
Compound_179	O=C(C1(Br)CCCCC1(Br)C(=O)OCC1OC1)OCC1OC1	0.911	0.363	0.173	0.769	0.762	0.62	0.958	0.979	0.939	0.955	0.944
Compound_180	Clc1cccc(c1NC1=NCCN1C1CCCCO1)Cl	0.357	0.478	0.08	0.539	0.242	0.603	0.003	0.173	0.182	0.268	0.112
Compound_181	CCOc1ccc2c(c1)sc(n2)NC(=O)CSC(=O)C	0.628	0.753	0.958	0.661	0.389	0.88	0.062	0.144	0.394	0.027	0.716
Compound_182	COC(=O)C1CN(CC)c2c(C1=O)cnc(n2)OC	0.312	0.718	0.273	0.434	0.033	0.276	0.01	0.511	0.477	0.267	0.5
Compound_183	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(OC)nc(n2)NCCS(=O)(=O)O)nc(n1)OC)CCO	0.817	0.526	0.826	0.294	0.736	0.681	0.664	0.843	0.409	0.189	0.786
Compound_184	OCC(N(C(O)(C)C)C)C	0.054	0.116	0.041	0.215	0.029	0.026	0.005	0.368	0.085	0.002	0.172
Compound_185	CCCCCCCCCCCCCCCCN(CC(O)C)C	0.599	0.11	0.02	0.097	0.044	0.553	0.255	0.068	0.356	0.099	0.229
Compound_186	Cc1cccc(c1)OCCCS(=O)(=O)[O-]	0.165	0.406	0.679	0.568	0.051	0.266	0.903	0.89	0.372	0.939	0.259
Compound_187	COC(=O)OC(c1ccco1)C(=O)OC	0.227	0.194	0.43	0.508	0.068	0.225	0.523	0.96	0.451	0.042	0.253
Compound_188	N#N=NS(=O)(=O)c1cccc(c1)C(=O)NCCNCCC[Si](OC)(OC)OC	0.083	0.375	0.213	0.256	0.018	0.568	0.005	0.043	0.094	0.171	0.245
Compound_189	CCCCCCCCC=CCCCCCCCC(=O)NC	0.499	0.007	0.085	0.402	0.055	0.104	0.861	0.772	0.511	0.902	0.249
Compound_190	Nc1cc(N2N=C(CC2=O)C(=O)O)c(c(c1)S(=O)(=O)O)C	0.365	0.288	0.892	0.229	0.556	0.639	0.127	0.038	0.406	0.001	0.257
Compound_191	O=C1CCC(=O)C21C=CC1=C3c4c(C1=C2)cccc4C=CC3	0.755	0.786	0.774	0.589	0.76	0.838	0.261	0.898	0.418	0.725	0.904
Compound_192	CC(=O)C1=CC2CC1CC2	0.991	0.543	0.294	0.603	0.431	0.073	0.781	0.955	0.318	0.999	0.874
Compound_193	Fc1nc(Nc2ccc(cc2)N=Nc2ccc(cc2)N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.823	0.412	1.001	0.608	0.719	0.686	0.911	0.998	0.568	0.772	0.353
Compound_194	Fc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2cc3c(cc2S(=O)(=O)[O-])cc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])c(c(n1)F)Cl	0.759	0.413	1.0	0.623	0.741	0.675	0.934	0.991	0.547	0.507	0.406
Compound_195	Clc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Nc1ccc(c(c1)N=NC1C(=O)N(N=C1C(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.565	0.438	0.995	0.6	0.707	0.636	0.816	0.989	0.408	0.118	0.426
Compound_196	CCCCCCCCCCCCCCCC=CCC(C(=O)OCCCCCCCCCCCCCC)CC(=O)[O-]	0.935	0.028	0.094	0.495	0.576	0.136	0.998	0.966	0.803	1.0	0.984
Compound_197	CCCCCCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CC=CCCCCCCCCCCCCCCC	0.935	0.028	0.094	0.495	0.576	0.136	0.998	0.966	0.803	1.0	0.984
Compound_198	C1CCC(CC1)N=Cc1c[nH]c2c1cccc2	0.494	0.504	0.909	0.529	0.35	0.694	0.124	0.883	0.705	0.924	0.692
Compound_199	Oc1ccc(c(c1)Nc1ccccc1C)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.675	0.456	0.895	0.494	0.739	0.704	0.759	0.776	0.423	0.434	0.153
Compound_200	CCCCCCCCCC=CCC(C1=NC(CO1)(CO)CO)CC1=NC(CO1)(CO)CO	0.804	0.419	0.196	0.651	0.18	0.66	0.618	0.669	0.519	0.035	0.634
Compound_201	CCOC(=O)C(c1cccs1)(C1CCCCC1)O	0.352	0.386	0.028	0.467	0.343	0.526	0.931	0.523	0.383	0.215	0.161
Compound_202	OCCC(Oc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1)C	0.586	0.785	0.935	0.607	0.913	0.882	0.977	0.751	0.455	0.036	0.789
Compound_203	COCCNc1nc(NCCOC)c(c(c1N=Nc1cc(C)c(cc1C)N=Nc1ccc(cc1)C(=O)NCCCOCCOc1ccccc1)C)C#N	0.54	0.664	0.358	0.554	0.77	0.752	0.865	0.604	0.503	0.136	0.406
Compound_204	COc1cc2c3c4c1c1c(OC)cc5c6c1c(c4ccc3c(c1c2cc(Br)cc1)OS(=O)(=O)[O-])ccc6c(c1c5cc(Br)cc1)OS(=O)(=O)[O-]	0.947	0.653	0.92	0.567	0.67	0.666	0.692	0.477	0.466	0.894	0.5
Compound_205	CC(c1cc2c3ccccc3Cc3c2c2c1[nH]c1c4Cc5cccc(c5Cc4ccc1c2cc3)NC(=O)c1cccc(c1)S(=O)(=O)C)C	0.43	0.559	0.991	0.727	0.813	0.861	0.945	0.967	0.428	0.501	0.21
Compound_206	O=C1CCC(O1)(C)CCc1ccccc1	0.8	0.452	0.116	0.611	0.121	0.056	0.915	0.928	0.245	0.969	0.414
Compound_207	CCCCC=C(C(=O)OCC)CCC	0.94	0.099	0.893	0.688	0.365	0.057	0.986	0.987	0.626	1.0	0.97
Compound_208	O=C1c2ccccc2C(=O)c2c1c(N)c(cc2Nc1c(C)cccc1C)S(=O)(=O)[O-]	0.472	0.463	0.947	0.519	0.671	0.627	0.918	0.971	0.466	0.091	0.317
Compound_209	CCCCOC(=O)c1noc(c1)C	0.394	0.404	0.442	0.58	0.565	0.51	0.974	0.068	0.784	0.045	0.801
Compound_210	OC(COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)(C)C)COc1cc(OCC(COc2ccc(cc2)C(c2ccc(cc2)OCC2OC2)(C)C)O)cc(c1)OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)(C)C)O	0.323	0.608	0.064	0.607	0.979	0.788	0.931	0.2	0.58	0.951	0.924
Compound_211	CCCCCOC(=O)C(CC)C	0.747	0.012	0.651	0.687	0.074	0.011	0.981	0.605	0.743	0.997	0.905
Compound_212	COC(=O)c1ccccc1N=CC1CCC=C(C1)CCCC(O)(C)C	0.789	0.669	0.235	0.561	0.482	0.577	0.099	0.83	0.534	0.033	0.55
Compound_213	ClC1CC(OC1=O)c1ccccc1	0.668	0.211	0.601	0.703	0.483	0.274	0.987	0.99	0.661	0.564	0.222
Compound_214	NC1CCCCC1Cc1ccccc1	0.175	0.224	0.114	0.38	0.047	0.406	0.027	0.024	0.624	0.623	0.046
Compound_215	C[Si](c1ccccc1)(O[Si](O[Si](C)(C)C)(C)C)C	0.628	0.181	0.106	0.563	0.14	0.441	0.999	0.591	0.916	0.981	0.368
Compound_216	CCCCCCCCCCCCOC(n1[nH]c(=S)sc1=S)CCC	0.4	0.463	0.247	0.509	0.033	0.955	0.862	0.409	0.717	0.843	0.466
Compound_217	CCCCCCCCCCCC(=O)OCC(C(C(C(CO)O)O)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC	0.82	0.233	0.034	0.664	0.347	0.162	0.875	0.024	0.131	0.642	0.44
Compound_218	CCCCCCCC[Sn]1(SCC(=O)OCCOC(=O)CS[Sn]2(CCCCCCCC)SCC(=O)OCCOC(=O)CS2)SCC(=O)OCCOC(=O)CS1	0.708	0.316	0.188	0.683	0.917	0.973	0.999	0.973	0.813	0.984	0.606
Compound_219	CCCCCCCCCN(C(=S)[S-])CCCCCCCCC	0.716	0.282	0.562	0.648	0.046	0.994	0.995	0.959	1.018	0.999	0.92
Compound_220	CCCCCCC(C1CCCC1=O)CC(=O)OCC	0.887	0.388	0.269	0.622	0.008	0.024	0.934	0.567	0.224	0.977	0.843
Compound_221	CCCCCCCCC=CCCCCCCCC(=O)NCC[N+](CC(O)C)(CCO)C	0.173	0.238	0.001	0.414	0.051	0.256	0.005	0.327	0.321	0.004	0.169
Compound_222	OCCOc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(OCCO)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1	0.883	0.448	0.968	0.448	0.797	0.743	0.602	0.818	0.424	0.021	0.714
Compound_223	CC(C(=O)OCC=C)CC	0.925	0.017	0.699	0.694	0.492	0.037	0.997	0.993	0.27	1.0	0.903
Compound_224	CCCCCCCCOC(=O)CCC(CCCC)CC	0.86	0.012	0.2	0.707	0.08	0.056	0.999	0.539	0.345	0.997	0.905
Compound_225	COc1ccc2c3c1OC1C43CCN(C(C2)C4CCC1(O)S(=O)(=O)[O-])C	0.581	0.759	0.084	0.247	0.231	0.592	0.049	0.139	0.307	0.486	0.551
Compound_226	CC(C1CCCCC1)CC(C(C)C)O	0.928	0.15	0.034	0.494	0.083	0.027	0.867	0.201	0.443	0.876	0.236
Compound_227	Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc(c(c1)NC(=O)C)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-]	0.813	0.572	0.98	0.512	0.717	0.717	0.721	0.988	0.469	0.595	0.391
Compound_228	Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc2c(c1)cc(c(c2O)N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.8	0.413	0.999	0.636	0.748	0.65	0.786	0.994	0.468	0.472	0.438
Compound_229	CCOC(=O)C(CCc1ccco1)S	0.29	0.28	0.076	0.584	0.085	0.319	0.992	0.344	0.441	0.811	0.37
Compound_230	COC(=O)C(=NO)c1csc(n1)N	0.354	0.378	0.896	0.482	0.041	0.464	0.418	0.967	0.497	0.165	0.523
Compound_231	CC(=O)OC1=CC(CCC1C)C(C)C	0.883	0.329	0.297	0.604	0.393	0.021	0.851	0.995	0.752	0.995	0.218
Compound_232	CC(=O)OCC1C2CCC(C1(C)C)C2	0.937	0.423	0.062	0.534	0.495	0.117	0.744	0.465	0.738	0.99	0.551
Compound_233	CC(=O)OC1CC2C(CC1C)C2(C)C	0.937	0.358	0.035	0.58	0.426	0.109	0.324	0.59	0.614	0.999	0.297
Compound_234	CCC(=CCC1C2CCC(C1(C)C)C2)CO	0.974	0.483	0.048	0.598	0.61	0.278	0.155	0.564	0.414	0.941	0.944
Compound_235	CCCCCC1CCCC21OCCO2	0.958	0.343	0.185	0.497	0.307	0.276	0.986	0.492	0.384	0.997	0.889
Compound_236	CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccccc1)c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.798	0.521	0.979	0.468	0.778	0.699	0.894	0.98	0.454	0.505	0.149
Compound_237	C=CC(c1ccc(cc1)Cl)(c1ccc(cc1)c1ccc(cc1)Br)O	0.777	0.633	0.914	0.781	0.354	0.699	0.807	0.936	0.511	0.976	0.955
Compound_238	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])(CO)CO	0.899	0.14	0.127	0.581	0.247	0.512	0.653	0.873	0.41	0.988	0.321
Compound_239	CCCCCCCCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CCN	0.022	0.343	0.021	0.155	0.057	0.16	0.012	0.274	0.251	0.642	0.334
Compound_240	CC[N+](C(COC(=O)C(=C)C)C)(Cc1ccccc1)CC	0.073	0.542	0.84	0.634	0.075	0.29	0.393	0.613	0.622	0.251	0.296
Compound_241	O=C1CC(=NN1c1ccccc1Cl)C(=O)O	0.601	0.465	0.406	0.363	0.354	0.455	0.971	0.173	0.407	0.006	0.273
Compound_242	CCCCCCCCC(NC(=O)C=C)C	0.361	0.039	0.145	0.532	0.113	0.225	0.013	0.973	0.573	0.985	0.399
Compound_243	Clc1ccc(c(c1)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)[O-])C)Oc1ccccc1Cl	0.579	0.524	0.91	0.649	0.664	0.665	0.632	0.893	0.408	0.678	0.298
Compound_244	N=C1C=CC(=C(c2ccc(cc2)Nc2ccccc2)c2ccc(cc2)Nc2ccccc2)C=C1	0.943	0.786	0.945	0.705	0.994	0.984	0.994	0.995	0.957	0.989	0.994
Compound_245	CC(C1(C)OCCO1)OC(=O)C	0.813	0.189	0.2	0.488	0.17	0.114	0.998	0.368	0.468	0.647	0.925
Compound_246	Fc1cccc(c1)c1nnc(o1)c1ccc2c(c1)cccc2	0.561	0.641	0.956	0.777	0.632	0.647	0.995	0.312	0.695	0.658	0.713
Compound_247	Fc1ccccc1c1nnc(o1)c1ccc2c(c1)cccc2	0.526	0.569	0.951	0.798	0.632	0.647	0.995	0.656	0.67	0.464	0.708
Compound_248	Fc1ccc(c(c1)F)C(=O)Cl	0.969	0.093	0.742	0.764	0.087	0.121	0.998	0.996	0.685	0.999	0.743
Compound_249	CCO[Si](OCC)(OCC)CCCN1CC(CC1=O)C(=O)OC	0.403	0.547	0.417	0.51	0.057	0.218	0.225	0.962	0.348	0.217	0.402
Compound_250	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)C(=O)Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O	0.71	0.433	1.001	0.678	0.73	0.678	0.901	0.946	0.416	0.133	0.466
Compound_251	O=C(Nc1cc(ccc1N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(c(c1)NC(=O)C=CC(=O)O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)C=CC(=O)O	0.594	0.521	0.998	0.597	0.798	0.68	0.439	0.854	0.46	0.475	0.175
Compound_252	CC(=Cc1sc2c([n+]1CCCCS(=O)(=O)[O-])ccc(c2)C)C=c1sc2c(n1CCCCS(=O)(=O)[O-])ccc(c2)C	0.735	0.649	0.257	0.564	0.624	0.817	0.932	0.983	0.372	0.923	0.5
Compound_253	Cc1ccc2c(c1)sc([n+]2CCC(S(=O)(=O)[O-])C)C=C(C=c1sc2c(n1CCC(S(=O)(=O)[O-])C)ccc(c2)C)C	0.729	0.669	0.43	0.585	0.624	0.817	0.932	0.982	0.438	0.852	0.482
Compound_254	CCN1CCSC1=CC=c1sc(=C2SC(=S)N(C2=O)CC(=O)O)n(c1=O)CC	0.593	0.458	0.005	0.295	0.625	0.659	0.97	0.22	0.556	0.605	0.573
Compound_255	CCCCCCCCCCCCCCOC(=O)C=C(N)C	0.563	0.085	0.155	0.72	0.658	0.522	0.902	0.906	0.967	0.986	0.776
Compound_256	CCN1C=N[NH+](C1N=Nc1c2ccccc2n(c1c1ccccc1)CC)CC	0.332	0.636	0.874	0.606	0.759	0.842	0.66	0.924	0.352	0.797	0.515
Compound_257	CCC(=O)OCC1CC2CC1CC2	0.924	0.272	0.052	0.602	0.34	0.066	0.792	0.103	0.208	0.997	0.832
Compound_258	CCOC(=O)OC(C1CCCCC1)C	0.929	0.126	0.604	0.568	0.124	0.058	0.991	0.369	0.454	0.993	0.363
Compound_259	CCCCCCCCCCCCCC[N+](CCOC(=O)C(=C)C)(C)C	0.549	0.252	0.016	0.789	0.343	0.341	0.923	0.322	0.667	0.391	0.471
Compound_260	CCCCCCCCCCCCc1ccc(cc1)C[N+](CCOC(=O)C=C)(C)C	0.326	0.555	0.099	0.754	0.11	0.76	0.581	0.991	0.695	0.155	0.173
Compound_261	CC(=C)C(=O)OCC([N+](C)(C)C)C	0.206	0.152	0.034	0.656	0.308	0.019	0.013	0.605	0.478	0.16	0.458
Compound_262	CCN(C(=O)C1CCC(=O)N1C(=O)c1ccc(cc1)F)CC	0.099	0.582	0.586	0.552	0.037	0.191	0.056	0.31	0.313	0.091	0.062
Compound_263	NCc1cccc(c1)CNCC(COc1ccccc1)O	0.014	0.446	0.014	0.211	0.091	0.268	0.026	0.002	0.271	0.026	0.125
Compound_264	[O-]C(=O)C1CC=CCC1(C)C(=O)OCC(COC(=O)C1(C)CC=CCC1C(=O)O)(C)C	0.586	0.448	0.064	0.335	0.843	0.648	0.462	0.951	0.731	0.944	0.836
Compound_265	CCCCCCCCCC(COC(=O)CC)CC	0.931	0.012	0.161	0.728	0.139	0.075	0.999	0.574	0.298	0.997	0.905
Compound_266	Nc1ccc(c2c1C(O)c1ccccc1C2O)N	0.355	0.701	0.633	0.506	0.508	0.662	0.865	0.643	0.463	0.789	0.997
Compound_267	CCC(C(=O)OCCC(CCC=C(C)C)C)CC	0.888	0.031	0.455	0.712	0.251	0.015	0.988	0.979	0.52	1.0	0.971
Compound_268	Nc1cc(N=Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])N(=O)=O)ccc1N=Nc1cccc2c1cccc2S(=O)(=O)[O-]	0.882	0.502	1.0	0.55	0.712	0.757	0.6	0.992	0.471	0.569	0.357
Compound_269	CCOc1ccc(cc1)N(c1ccc(cc1)C1=[N+](CC)c2c3c1cccc3ccc2)C	0.666	0.796	0.961	0.712	0.973	0.897	0.992	0.869	0.602	0.995	0.976
Compound_270	C=CC[N+]1=C(SC(=CC=c2sc3c(n2CC)cccc3)C1=O)C=c1sc(c(n1CCCCS(=O)(=O)[O-])c1ccccc1)c1ccccc1	0.681	0.589	0.201	0.381	0.722	0.656	0.613	0.285	0.356	0.075	0.518
Compound_271	CC=CC(=O)OCC(c1ccccc1)C	0.777	0.182	0.835	0.699	0.269	0.27	0.964	0.937	0.755	0.963	0.277
Compound_272	CCCC(COC(=O)C(=C)C)C	0.965	0.064	0.059	0.656	0.398	0.03	0.985	0.93	0.762	0.998	0.963
Compound_273	CC(=O)Nc1cc(N(=O)=O)c(c2c1C(=O)c1ccccc1C2=O)NC(=O)C	0.602	0.793	0.786	0.497	0.786	0.347	0.937	0.946	0.584	0.979	0.812
Compound_274	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCCCCCCCC	0.102	0.083	0.004	0.213	0.025	0.171	0.131	0.011	0.329	0.094	0.247
Compound_275	CCC(COCC(CO)(CO)CC)CO	0.724	0.056	0.025	0.533	0.107	0.133	0.425	0.102	0.374	0.559	0.668
Compound_276	CCC(COCC(COCC(CO)(CO)CC)(CO)CC)CO	0.784	0.053	0.024	0.413	0.14	0.363	0.797	0.047	0.374	0.592	0.733
Compound_277	CCOC(=O)CNC(=O)CCC(C1CCC2C1(C)C(O)CC1C2C(O)CC2C1(C)CCC(C2)O)C	0.06	0.779	0.015	0.391	0.511	0.648	0.088	0.305	0.272	0.265	0.182
Compound_278	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](CCCNC(=O)CCCCCCCC=CCCCCCCCC)(CC)C	0.554	0.27	0.006	0.404	0.059	0.3	0.507	0.41	0.418	0.044	0.298
Compound_279	CCCCOC(OCC)(OCC)C	0.818	0.035	0.656	0.584	0.094	0.079	0.997	0.267	0.608	0.989	0.486
Compound_280	ClCC(=O)C(C(=O)OC(c1ccccc1)C)C(=O)CCl	0.517	0.163	0.619	0.712	0.758	0.507	0.927	0.995	0.538	0.902	0.743
Compound_281	CCCCOC(=O)c1onc(c1)C	0.413	0.344	0.882	0.616	0.447	0.406	0.958	0.049	0.784	0.121	0.802
Compound_282	CSC(C(=O)C)(SC)C	0.794	0.133	0.323	0.531	0.323	0.195	0.989	0.468	0.563	0.987	0.889
Compound_283	CCOC(=CC(=O)OC)C	0.902	0.105	0.759	0.613	0.394	0.071	0.996	0.986	0.842	0.982	0.951
Compound_284	CC(c1ccccc1)OC(=O)C(C(=O)C)C(=O)C	0.357	0.147	0.615	0.548	0.161	0.162	0.983	0.783	0.399	0.167	0.401
Compound_285	COC1=CCC2C3(C1)CCN(C2Cc1c3c(O)c(cc1)OC)C	0.582	0.818	0.03	0.29	0.242	0.22	0.008	0.819	0.069	0.072	0.39
Compound_286	CCCC(OCc1ccco1)OCc1ccco1	0.24	0.48	0.169	0.492	0.087	0.412	0.973	0.948	0.411	0.998	0.87
Compound_287	CCCCCCCCC=CCCCCCCCC(=O)OCCOCCOc1ccccc1CCCCCCCCC	0.68	0.378	0.785	0.702	0.321	0.202	0.976	0.899	0.451	1.0	0.768
Compound_288	CCCCCCCC=CCCCCCCCCCCCCC1=NCCN1CCNCCN	0.258	0.368	0.036	0.467	0.047	0.393	0.027	0.085	0.756	0.154	0.211
Compound_289	C=CCN1C(=S)OCC1=O	0.092	0.427	0.287	0.723	0.02	0.363	0.654	0.728	0.345	0.999	0.52
Compound_290	Nc1ccc(c(c1)C(=O)O)OS(=O)(=O)C	0.144	0.374	0.256	0.246	0.149	0.425	0.111	0.035	0.376	0.011	0.443
Compound_291	O=c1c2ccccc2c2c3c1c(ccc3n(c(=O)c2)C)Nc1cccc(c1S(=O)(=O)[O-])C	0.477	0.604	0.941	0.63	0.811	0.531	0.948	0.983	0.438	0.172	0.389
Compound_292	OCC(C(c1ccc(cc1)N(=O)=O)O)NC(=O)C(=C(Cl)Cl)Cl	0.285	0.443	0.088	0.374	0.677	0.378	0.022	0.054	0.342	0.598	0.201
Compound_293	CC[Si]([O-])([O-])[O-]	0.875	0.101	0.297	0.562	0.037	0.1	0.935	0.899	0.775	0.989	0.84
Compound_294	OCC(C(c1ccc(cc1)N(=O)=O)O)NC(=O)C[N+](C)(C)C	0.12	0.376	0.016	0.334	0.07	0.061	0.0	0.085	0.354	0.002	0.255
Compound_295	CCCCCC=CCC=CCCCCCCCC(=O)NCCN1CCN=C1CCCCCCCC=CCC=CCCCCC	0.245	0.356	0.119	0.461	0.02	0.3	0.07	0.479	0.441	0.307	0.128
Compound_296	C=CC(=O)OCC(COCCC[Si](OC)(OC)OC)O	0.943	0.12	0.039	0.729	0.832	0.251	0.716	0.998	0.67	0.802	0.534
Compound_297	CN(Cc1ccc(cc1)C)C	0.29	0.247	0.12	0.171	0.005	0.249	0.011	0.759	0.593	0.381	0.015
Compound_298	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)C)CCCC(=O)[O-]	0.088	0.118	0.013	0.189	0.02	0.062	0.043	0.15	0.374	0.138	0.338
Compound_299	O=C(C(F)(F)F)Nc1ccc(cc1)S	0.766	0.44	0.932	0.635	0.405	0.339	0.97	0.815	0.428	0.892	0.893
Compound_300	COc1ccc(cc1C=CC(=O)OC)N(=O)=O	0.944	0.444	0.885	0.784	0.64	0.735	0.95	0.964	0.667	0.995	0.906
Compound_301	CCCCOC(=O)CCCCCCCCC(=O)OCC(CO)O	0.895	0.215	0.038	0.723	0.121	0.174	0.808	0.047	0.308	0.843	0.193
Compound_302	CCn1c(=CC=Nc2ccccc2)oc2c1ccc1c2cccc1	0.447	0.691	0.867	0.609	0.618	0.568	0.456	0.952	0.691	0.928	0.551
Compound_303	CCC(C(=O)Nc1ccc(cc1)OCC(=O)Nc1cc(Cl)c(c(c1O)Cl)C)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.673	0.63	0.74	0.608	0.806	0.762	0.549	0.695	0.452	0.489	0.368
Compound_304	CCCCCCCCCCCCCCCCN(C(CO)C)C	0.554	0.144	0.026	0.132	0.048	0.705	0.394	0.086	0.409	0.191	0.296
Compound_305	CCCCCCC=CCOC(=O)CC	0.974	0.009	0.498	0.627	0.638	0.139	0.999	0.994	0.349	1.0	0.942
Compound_306	Oc1cc(ccc1C(=O)CC(=O)c1ccccc1)OC(=O)c1ccccc1	0.86	0.628	0.82	0.711	0.998	0.959	0.991	0.127	0.671	0.079	0.441
Compound_307	CCC(=Cc1oc2c([n+]1CCCCS(=O)(=O)[O-])cc(cc2)Cl)C=c1oc2c(n1CCCCS(=O)(=O)[O-])cc(cc2)Cl	0.652	0.597	0.58	0.487	0.629	0.649	0.506	0.96	0.289	0.975	0.557
Compound_308	CCC=CCCOC(=O)c1ccccc1N=CCC(CCCC(O)(C)C)C	0.593	0.549	0.437	0.576	0.532	0.58	0.493	0.385	0.519	0.041	0.422
Compound_309	[O-]S(=O)(=O)c1c2ccccc2ccc1C(C)(C)C	0.914	0.591	0.888	0.519	0.32	0.607	0.913	0.963	0.468	0.991	0.142
Compound_310	CCCCCC(OC(=O)C(C)C)C=C	0.96	0.028	0.07	0.675	0.528	0.057	0.962	0.995	0.214	0.999	0.83
Compound_311	ClCC(=O)NCC(=O)NC(C(=O)O)C(C)C	0.005	0.075	0.009	0.347	0.536	0.008	0.012	0.978	0.39	0.088	0.202
Compound_312	NC(C(=O)NCC(=O)NCC(=O)O)C(C)C	0.002	0.064	0.004	0.225	0.047	0.001	0.0	0.007	0.154	0.015	0.042
Compound_313	COc1ccc2c(c1O)C13CCN(C(C2)C3CCC(C1)O)C	0.436	0.824	0.008	0.244	0.149	0.188	0.008	0.393	0.048	0.014	0.453
Compound_314	Cc1ccccc1Nc1ccc(c2c1c(ccc2)S(=O)(=O)O)N=Nc1snc2c1cc(cc2)S(=O)(=O)[O-]	0.584	0.589	0.994	0.547	0.689	0.675	0.512	0.982	0.439	0.333	0.326
Compound_315	OCCC(c1ccccn1)c1ccc(cc1)C	0.139	0.441	0.322	0.511	0.053	0.539	0.001	0.114	0.318	0.015	0.473
Compound_316	N#Cc1ccc2c(c1)S(=O)(=O)c1c(C2)cccc1	0.415	0.567	0.628	0.602	0.642	0.535	0.348	0.709	0.737	0.909	0.474
Compound_317	CN(CC(=O)Nc1ccc(c(c1)C(=O)C=Cc1cccc(c1)C(F)(F)F)O)C	0.552	0.494	0.676	0.526	0.765	0.693	0.51	0.873	0.359	0.123	0.2
Compound_318	CN(c1ccc(c(c1)C(=O)C=Cc1ccccc1)O)C	0.784	0.758	0.98	0.714	0.824	0.886	0.618	0.91	0.75	0.937	0.666
Compound_319	Cn1c(=O)c2cc3c(c4c2c(c1=O)ccc4)cc(c1n3c2ccccc2n1)c1nc2c([nH]1)cccc2	0.604	0.716	0.973	0.437	0.532	0.698	0.997	0.141	0.429	0.09	0.407
Compound_320	Nc1ccc(c(c1)S(=O)(=O)[O-])CCc1ccc(cc1S(=O)(=O)[O-])N	0.577	0.375	0.705	0.31	0.587	0.754	0.904	0.812	0.34	0.161	0.195
Compound_321	CCCCCCC(OC(=O)CS)C	0.879	0.039	0.021	0.571	0.222	0.282	0.998	0.227	0.779	0.98	0.901
Compound_322	O=C1CC(C)C2C(=C1)CCC(C2)C(C)(C)C	0.998	0.701	0.714	0.62	0.34	0.098	0.051	0.977	0.53	1.0	0.429
Compound_323	CC(=O)OCCc1ccc(c(c1C)CCOC(=O)C)[NH3+]	0.347	0.426	0.407	0.507	0.279	0.297	0.904	0.223	0.908	0.285	0.678
Compound_324	CCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCC[N+](Cc1ccccc1)(C)C	0.48	0.634	0.027	0.577	0.036	0.51	0.892	0.13	0.619	0.082	0.189
Compound_325	CCCCCCCCCCCCCCCCC=COC(=O)CC(C(=O)[O-])CC=CCCCCCCCCCCCCCCC	0.886	0.038	0.306	0.433	0.554	0.185	0.999	0.995	0.771	1.0	0.973
Compound_326	CCCCCCCCCCCCCC(S(=O)(=O)O)NC(=O)C=C	0.129	0.137	0.027	0.395	0.5	0.446	0.562	0.811	0.45	0.827	0.372
Compound_327	Oc1c(N=Nc2ccc(cc2)S(=O)(=O)[O-])c2ccccc2c(c1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.815	0.536	0.992	0.624	0.67	0.653	0.683	0.989	0.435	0.628	0.176
Compound_328	O=N(=O)c1c(cc2c3c1c(N(=O)=O)c(N(=O)=O)c(c3c1c2c2c3cccc4c3c(c2c2c1c1cccc3c1c2ccc3)ccc4)N(=O)=O)N(=O)=O	0.992	0.676	0.988	0.609	0.911	0.664	0.984	0.981	0.68	1.0	0.976
Compound_329	Clc1ccc2c(c1Br)c1ccc3c4c1c(c2=O)ccc4c1c2n3nc3c2c(cc1)c(=O)c1c3cccc1	0.718	0.647	0.981	0.533	0.683	0.652	0.986	0.843	0.431	0.395	0.921
Compound_330	N#CCCOc1ccc(cc1)F	0.86	0.247	0.731	0.683	0.545	0.242	0.968	0.978	0.706	0.282	0.86
Compound_331	CCOC(=O)c1cc(C#N)c(cc1O)N=Nc1ccc(cc1NC(=O)CC)N(CCOC(=O)C)CCOC(=O)C	0.67	0.699	0.759	0.522	0.818	0.566	0.225	0.484	0.408	0.747	0.605
Compound_332	O=C1OCC2CCCCC2COC(=O)CC1	0.929	0.313	0.101	0.615	0.609	0.646	0.877	0.072	0.709	0.989	0.899
Compound_333	OC(=O)C=Cc1cccc(n1)C(=O)c1ccc(cc1)C	0.494	0.665	0.467	0.506	0.732	0.769	0.644	0.392	0.472	0.192	0.556
Compound_334	CCO[Si](C(c1ccccc1CCl)C)(OCC)OCC	0.618	0.442	0.901	0.705	0.408	0.349	0.994	0.97	0.547	0.993	0.753
Compound_335	O=COC12CCCC(C32CCC(C1(C)C)C3)(C)C	0.945	0.814	0.047	0.475	0.638	0.289	0.076	0.44	0.647	0.999	0.373
Compound_336	Cc1cccc(n1)C1OCC=c2n1cccc2	0.589	0.632	0.661	0.455	0.137	0.709	0.003	0.504	0.432	0.68	0.566
Compound_337	CO[Si](CCCC(C)C)(OC)OC	0.933	0.029	0.681	0.538	0.067	0.098	0.996	0.781	0.237	0.556	0.619
Compound_338	CCO[Si](CC(c1ccccc1)C)(OCC)OCC	0.825	0.249	0.611	0.487	0.098	0.23	0.975	0.25	0.263	0.995	0.527
Compound_339	CCCCCCCCCCCCCCOC(=O)CCSCC(=O)OCC(CCCC)CC	0.77	-0.0	0.072	0.715	0.448	0.14	0.998	0.824	0.53	0.995	0.942
Compound_340	CCCCOCC(OP(=O)(OCCC)O)CN(c1ccc(c(c1)C)[C+](c1ccc(cc1)[NH+](CC)CC)c1ccc(cc1)[NH+](CC)CC)CC	0.456	0.504	0.053	0.386	0.873	0.372	0.497	0.025	0.411	0.021	0.458
Compound_341	COc1ccc(cc1)C=C(c1ccccc1)C(=O)[O-]	0.629	0.635	0.62	0.52	0.638	0.93	0.995	0.124	0.748	0.896	0.982
Compound_342	CNC(=NS(=O)(=O)C)NN=C(C(=NNC(=NS(=O)(=O)C)NC)C)C	0.206	0.127	0.955	0.446	0.201	0.356	0.006	0.909	0.394	0.804	0.611
Compound_343	OC1COC2C1OCC2Br	0.762	0.364	0.077	0.602	0.307	0.158	0.477	0.853	0.122	0.64	0.783
Compound_344	OCC(C(C(C(C(=O)NC1CCC(CC1)CC1CCC(CC1)N)O)O)O)O	0.041	0.515	0.005	0.386	0.076	0.473	0.006	0.019	0.274	0.013	0.115
Compound_345	OCC(C(C(C(C(=O)NC1CCC(CC1)CC1CCC(CC1)NC(=O)C(C(C(C(CO)O)O)O)O)O)O)O)O	0.051	0.461	0.019	0.395	0.104	0.538	0.006	0.022	0.279	0.132	0.186
Compound_346	NCCCN(C(=O)C(C(C(C(CO)O)O)O)O)CCCCCCCCCCCC	0.107	0.204	0.018	0.429	0.021	0.205	0.006	0.005	0.202	0.007	0.098
Compound_347	N#Cc1ccc(c(c1)Br)OCCCOc1ccc(cc1Br)C#N	0.888	0.574	0.773	0.753	0.69	0.774	0.989	0.986	0.665	0.972	0.98
Compound_348	O=C(c1cc2ccccc2c(c1O)N=Nc1ccccc1Cl)Nc1cccc(c1C)C	0.822	0.782	0.984	0.743	0.884	0.838	0.956	0.99	0.582	0.985	0.853
Compound_349	COC(=O)c1ccccc1N=CC1(C)CCC=CC1C	0.756	0.72	0.544	0.649	0.405	0.466	0.328	0.42	0.705	0.292	0.444
Compound_350	CC(CC(OCC=C(CCC=C(C)C)C)OCC=C(CCC=C(C)C)C)CCCC(O)(C)C	0.852	0.214	0.088	0.491	0.46	0.549	0.972	0.858	0.436	0.929	0.656
Compound_351	COCCCC=C1CC2CC1C1C2CCC1	0.983	0.407	0.47	0.59	0.506	0.742	0.426	0.844	0.541	0.978	0.893
Compound_352	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)C#N)CC	0.737	0.771	0.917	0.651	0.789	0.687	0.998	0.983	0.815	0.988	0.761
Compound_353	COc1cc(ccc1N=NC1C(=O)NC(=O)NC1=O)S(=O)(=O)N	0.186	0.276	0.142	0.253	0.165	0.598	0.001	0.01	0.312	0.001	0.179
Compound_354	CC(Cc1ccc(cc1)C(C)(C)C)C#N	0.722	0.113	0.326	0.554	0.467	0.146	0.645	0.634	0.665	0.74	0.469
Compound_355	CCCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC	0.904	0.515	0.919	0.7	0.731	0.742	0.933	0.968	0.573	0.831	0.757
Compound_356	CC[N+](Cc1ccccc1)(CC(OC(=O)C(=C)C)C)CC	0.048	0.428	0.443	0.5	0.07	0.176	0.063	0.462	0.544	0.279	0.223
Compound_357	CCC([NH2+]C(OC(=O)C(=C)C)(C)C)CC	0.156	0.14	0.067	0.513	0.203	0.062	0.001	0.977	0.813	0.576	0.72
Compound_358	CCC([NH2+]CC(OC(=O)C(=C)C)C)CC	0.033	0.145	0.085	0.459	0.222	0.006	0.001	0.736	0.659	0.792	0.701
Compound_359	CC[N+](C(OC(=O)C=C)(C)C)(CC)C	0.433	0.199	0.105	0.636	0.519	0.297	0.054	0.994	0.737	0.35	0.217
Compound_360	OCCOC(=O)CCP(=O)(OCCO)C	0.552	0.082	0.426	0.615	0.802	0.578	0.281	0.781	0.143	0.373	0.571
Compound_361	CCCCC(CSCC(C#N)C)CC	0.878	0.2	0.061	0.55	0.545	0.101	0.933	0.601	0.7	0.999	0.947
Compound_362	CCC(CN(c1cc(C)cc(c1)C)CC(CC)O)O	0.174	0.372	0.259	0.398	0.058	0.051	0.059	0.084	0.596	0.039	0.359
Compound_363	CCCC(=O)OC1CC(CC=C1C)C(=C)C	0.893	0.335	0.375	0.671	0.301	0.057	0.74	0.991	0.494	0.999	0.732
Compound_364	CCC(=NOC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)ON=C(CC)C)c(=O)n(c1=O)CCCCCCNC(=O)ON=C(CC)C)C	0.23	0.377	0.048	0.286	0.22	0.83	0.037	0.464	0.545	0.287	0.454
Compound_365	O=C(C=CC(=O)O)OCc1ccccc1	0.617	0.193	0.271	0.407	0.239	0.431	0.942	0.921	0.755	0.279	0.735
Compound_366	CC(=O)CC(C1CCC(O1)C)C	0.898	0.304	0.03	0.535	0.085	0.115	0.983	0.63	0.347	0.996	0.819
Compound_367	N#[N+]c1cc(ccc1OC)S(=O)(=O)CC	0.369	0.413	0.532	0.624	0.252	0.548	0.842	0.044	0.388	0.223	0.367
Compound_368	Cc1ccc(cc1)S(=O)(=O)c1cc(ccc1N)NC(=O)c1ccccc1	0.731	0.36	0.948	0.741	0.588	0.562	0.627	0.293	0.451	0.049	0.178
Compound_369	CN1CCCC(C1)C1CCCCN1	0.261	0.296	0.003	0.214	0.007	0.068	0.0	0.17	0.588	0.003	0.052
Compound_370	Cc1ccc(cc1)c1ccc(cn1)C	0.604	0.611	0.928	0.77	0.098	0.441	0.006	0.799	0.419	0.23	0.726
Compound_371	CC(C1CCCC(N1)C(C)(C)C)(C)C	0.136	0.175	0.15	0.335	0.02	0.077	0.0	0.161	0.81	0.225	0.014
Compound_372	O=COCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.582	0.167	0.373	0.608	0.709	0.929	0.243	0.895	0.902	0.271	0.153
Compound_373	O=CC=CCC(CCCC(C)C)C	0.996	0.027	0.756	0.546	0.379	0.433	0.989	0.626	0.444	1.0	0.884
Compound_374	CCCCCCCCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CCO	0.031	0.363	0.074	0.238	0.074	0.18	0.011	0.345	0.337	0.071	0.353
Compound_375	CCCCCCCCCCCC1N(CCO)CC[NH+]1CCO	0.031	0.363	0.074	0.238	0.074	0.18	0.011	0.345	0.337	0.071	0.353
Compound_376	CCCCCCCCCCCC1N(CCO)CC[NH+]1CC	0.034	0.424	0.074	0.225	0.057	0.16	0.012	0.345	0.302	0.68	0.261
Compound_377	CCCCCOC(=O)CCSC	0.564	0.017	0.242	0.729	0.24	0.069	0.997	0.946	0.65	0.994	0.936
Compound_378	CCC(c1ccc(cc1)Oc1ccccc1N=Nc1c(O)c2c(NC(=O)c3ccccc3)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)(C)C	0.737	0.589	0.792	0.625	0.763	0.722	0.957	0.699	0.441	0.927	0.275
Compound_379	CCCCCCCCCCCCCCCCc1ccc(c(c1S(=O)(=O)O)C)C	0.699	0.326	0.662	0.274	0.427	0.574	0.862	0.075	0.511	0.931	0.102
Compound_380	CCCCC=C(C(=O)OCC=CCCC)CCC	0.922	0.099	0.781	0.58	0.58	0.143	0.998	0.986	0.88	1.0	0.97
Compound_381	CCC(OC(COC(COC(C)C)C)C)O	0.572	0.037	0.058	0.512	0.102	0.247	0.384	0.536	0.677	0.909	0.526
Compound_382	CC(=O)OCC=C(CCC(C(C)C)C)C	0.973	0.042	0.631	0.607	0.479	0.042	0.944	0.984	0.83	0.999	0.935
Compound_383	CCCCCCCCCC(COC(=O)C)CC	0.943	0.016	0.125	0.65	0.129	0.03	0.995	0.395	0.909	0.997	0.887
Compound_384	CCCCCCCCCC(COC=O)CC	0.94	0.009	0.136	0.544	0.086	0.111	0.993	0.118	0.839	0.998	0.896
Compound_385	CCC(CCCC(CCCC(C)C)C)O	0.928	0.058	0.315	0.462	0.08	0.026	0.923	0.359	0.049	0.978	0.614
Compound_386	CC(CCC=C(C)C)CCCC(O)C	0.968	0.091	0.106	0.6	0.187	0.018	0.771	0.939	0.162	0.888	0.845
Compound_387	CCOC(=O)C1OC1(C)CC(O)(C)C	0.646	0.156	0.039	0.592	0.43	0.087	0.331	0.414	0.119	0.336	0.363
Compound_388	CCCCCCCC=CCCCCCCCCCCCCC1=NCCN1CCNCCNCCN	0.259	0.368	0.036	0.467	0.047	0.393	0.027	0.085	0.561	0.154	0.211
Compound_389	Cc1cc(cc(c1C1CCCC1)O)C(C)(C)C	0.642	0.337	0.454	0.612	0.5	0.689	0.077	0.849	0.75	0.934	0.534
Compound_390	NC(=O)Nc1cc(ccc1N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C(=C)Br	0.649	0.566	0.987	0.537	0.738	0.666	0.892	0.579	0.504	0.149	0.402
Compound_391	CCCCCCCCCCCC(COC(=O)C=C)C	1.0	0.013	0.178	0.743	0.819	0.586	0.999	0.998	0.964	1.0	0.93
Compound_392	CCCCCCCCCCCCCCC(COC(=O)C=C)C	1.0	0.013	0.178	0.743	0.819	0.586	0.999	0.998	0.964	1.0	0.93
Compound_393	OCC(C(C(C(C(=O)N(C1CCCCC1)C)O)O)O)O	0.078	0.288	0.041	0.548	0.027	0.208	0.003	0.009	0.225	0.003	0.14
Compound_394	CCC(N(C(=O)C(C(C(C(CO)O)O)O)O)C)C	0.067	0.083	0.037	0.529	0.024	0.186	0.003	0.008	0.191	0.004	0.086
Compound_395	CCCCCCCCCCCCCCOCC(C[N+](CCOC(=O)C=C)(CC)CC)O	0.219	0.206	0.055	0.763	0.752	0.713	0.356	0.985	0.392	0.243	0.281
Compound_396	CCCCCCCCCCCCOCC(C[N+](CCOC(=O)C=C)(CC)CC)O	0.219	0.206	0.055	0.763	0.752	0.713	0.356	0.985	0.392	0.243	0.281
Compound_397	CCCCCCCCCCCCC(OC(=O)C(=C)C)CO	0.966	0.216	0.011	0.578	0.643	0.415	0.967	0.769	0.843	0.804	0.786
Compound_398	OCCNc1ccc(c(c1)N(=O)=O)N(CCO)CCO	0.456	0.094	0.431	0.407	0.611	0.098	0.001	0.679	0.376	0.227	0.656
Compound_399	CCCc1ccc2c(c1)ccc(c2)OC	0.4	0.767	0.684	0.752	0.411	0.848	0.722	0.894	0.715	0.982	0.888
Compound_400	CCCCCCCCCCCCCCOc1nc(OCC=C)nc(n1)OCC=C	0.971	0.391	0.475	0.68	0.341	0.44	0.733	0.984	0.54	0.748	0.635
Compound_401	CC(=O)OC1C2CCC(C1(C)C)C2	0.938	0.458	0.141	0.471	0.602	0.09	0.274	0.701	0.692	0.943	0.261
Compound_402	CCOC(=O)C=CC1C(=CCC(C1(C)C)C)C	0.957	0.326	0.551	0.699	0.789	0.623	0.815	0.994	0.849	0.989	0.77
Compound_403	OCC1CC2C=C(C1CC2C(C)C)C	0.968	0.332	0.077	0.362	0.344	0.095	0.301	0.572	0.322	0.51	0.842
Compound_404	CCCCOC(=O)C(=CC(=O)C(=CC)C)O	0.893	0.086	0.301	0.74	0.349	0.299	0.798	0.855	0.739	0.542	0.88
Compound_405	NN=c1sc2c(n1C)c(ccc2)S(=O)(=O)[O-]	0.286	0.38	0.392	0.399	0.519	0.589	0.054	0.935	0.246	0.096	0.279
Compound_406	CCCCCCCCCCCCCC1=NC(CO1)(CC)CO	0.68	0.41	0.107	0.648	0.043	0.287	0.803	0.249	0.443	0.012	0.52
Compound_407	CCC1(CO)COC(=N1)CCCCCCCCCCCCCCC(C)C	0.68	0.43	0.43	0.591	0.049	0.243	0.693	0.125	0.189	0.288	0.462
Compound_408	Oc1ccc(cc1Cc1cc(ccc1O)S(=O)(=O)O)S(=O)(=O)O	0.612	0.523	0.772	0.424	0.49	0.604	0.551	0.338	0.356	0.918	0.127
Compound_409	CCCCCCCCCCCC[N+](CCCC)(CCO)CCO	0.571	0.307	0.097	0.574	0.063	0.723	0.727	0.374	0.95	0.014	0.202
Compound_410	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](CC=C)(C)C	0.432	0.3	0.007	0.436	0.023	0.21	0.674	0.876	0.388	0.182	0.313
Compound_411	OC1(CC2CC1C1C2CCC1)C(C)(C)C	0.917	0.655	0.034	0.477	0.661	0.731	0.041	0.459	0.446	0.88	0.5
Compound_412	CC(=O)OC1=CCCCCCC1	0.943	0.32	0.201	0.63	0.39	0.028	0.995	0.997	0.67	1.0	0.467
Compound_413	Clc1ccc2c3c1n1c(nc3ccc2)c2c(C1=O)cccc2	0.746	0.741	0.943	0.524	0.805	0.815	0.901	0.937	0.602	0.77	0.41
Compound_414	CCCCCCCCOC(=O)C(CCCCCCCC)CCCCCC	0.871	0.012	0.172	0.694	0.09	0.052	0.998	0.64	0.558	0.997	0.905
Compound_415	CCC=CCCOC(=O)C(CC)CC	0.775	0.019	0.184	0.684	0.362	0.015	0.989	0.959	0.643	1.0	0.963
Compound_416	CCCCCCCCCc1ccccc1O[Sn](CCCC)(CCCC)CCCC	0.828	0.385	0.127	0.595	0.92	0.962	0.96	0.796	0.955	0.999	0.693
Compound_417	Clc1nc(nc(n1)Nc1cccc(c1)P(=O)(O)O)Nc1cc(c(cc1S(=O)(=O)O)Nc1ccc2c(c1S(=O)(=O)O)Oc1c(=N2)c(Cl)c2c(=Nc3c(O2)c(c(cc3)Nc2cc(c(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2cccc(c2)P(=O)(O)O)S(=O)(=O)O)S(=O)(=O)O)c1Cl)S(=O)(=O)O	0.67	0.437	0.368	0.342	0.712	0.652	0.569	0.014	0.528	0.781	0.594
Compound_418	CCCCCCC(C1N(CC)CC[NH+]1CCN)(C)C	0.04	0.51	0.009	0.234	0.075	0.291	0.222	0.183	0.406	0.407	0.362
Compound_419	CCCCCCC(C1N(C)CC[NH+]1CCN)(C)C	0.04	0.52	0.006	0.229	0.056	0.191	0.018	0.191	0.367	0.354	0.375
Compound_420	N#CN=NNc1ccc(cc1C)Cl	0.521	0.317	0.914	0.646	0.474	0.638	0.992	0.924	0.634	0.735	0.633
Compound_421	CC(OC(=O)C(OC(=O)C)(CC(=O)OC(C)C)CC(=O)OC(C)C)C	0.793	0.033	0.075	0.521	0.129	0.097	0.981	0.682	0.545	0.069	0.791
Compound_422	CCCCCCCCCCCCCCCCOC(=O)CCCCC(C)C	0.874	0.012	0.658	0.726	0.087	0.048	0.998	0.537	0.183	0.996	0.89
Compound_423	CC(=O)OCC=C(C=CC(C(=CCC1=C(C)CCCC1(C)C)C)O)C	0.916	0.354	0.329	0.484	0.897	0.964	0.848	0.96	0.891	0.887	0.41
Compound_424	COC(=O)c1ccccc1N=CCOCCC(CCC=C(C)C)C	0.739	0.543	0.646	0.592	0.27	0.361	0.625	0.689	0.548	0.214	0.568
Compound_425	O=C(Nc1ccc(cc1Cl)Cl)CC(N1CCCCC1)C	0.537	0.413	0.736	0.305	0.184	0.476	0.021	0.48	0.48	0.795	0.144
Compound_426	OC(COCCCCOCC1OC1)COC(=O)CCCCCCCC(=O)OCC(COCCCCOCC1OC1)O	0.948	0.23	0.033	0.789	0.891	0.245	0.609	0.398	0.394	0.694	0.733
Compound_427	C=CC(=O)OC(C[N+](Cc1ccccc1)(C)C)C	0.073	0.333	0.269	0.567	0.059	0.161	0.017	0.947	0.47	0.043	0.083
Compound_428	Clc1ccccc1C[n+]1csc(c1C)C	0.258	0.476	0.541	0.623	0.042	0.627	0.053	0.894	0.523	0.082	0.46
Compound_429	OCC1(CO)COC(=N1)CCCCCCCCCCCCCCC(C)C	0.595	0.41	0.396	0.591	0.049	0.243	0.693	0.125	0.176	0.003	0.422
Compound_430	Cc1ccccc1C(c1cc(c(c(c1)C(c1ccccc1C)C)O)C(c1ccccc1C)C)C	0.833	0.547	0.418	0.588	0.986	0.994	0.139	0.656	0.665	0.995	0.88
Compound_431	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1(CO)COC(=N1)CCCCCCCCCCCCCCCCCCCCC	0.523	0.442	0.179	0.658	0.056	0.15	0.661	0.301	0.201	0.012	0.448
Compound_432	CCCCC(CNc1ccc2c(c1N=Nc1ccc(cc1C)N=Nc1ccc(cc1)C)cccc2)CC	0.758	0.535	0.775	0.49	0.869	0.86	0.8	0.502	0.616	0.983	0.344
Compound_433	CCCCC(CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCCOC)CC	0.53	0.688	0.816	0.581	0.45	0.277	0.208	0.369	0.626	0.161	0.835
Compound_434	Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)[O-])N(=Nc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)[O-])=O	0.886	0.482	0.994	0.421	0.773	0.786	0.762	0.986	0.455	0.311	0.24
Compound_435	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)N(C1CCCCC1)Cc1ccccc1)CC	0.355	0.716	0.577	0.575	0.879	0.687	0.996	0.961	0.472	0.07	0.836
Compound_436	CCCCCCCCCCCC(C(C(=O)O)CCCCCCCCCC)O	0.758	0.078	0.016	0.213	0.131	0.032	0.901	0.685	0.053	0.896	0.112
Compound_437	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)O	0.959	0.172	0.056	0.513	0.613	0.125	0.992	0.544	0.147	0.977	0.267
Compound_438	OC(OCC(CO)O)CCOCC=C	0.839	0.331	0.038	0.539	0.546	0.755	0.213	0.374	0.072	0.931	0.422
Compound_439	OCCOCC[N+](CC)(CC)C	0.045	0.329	0.008	0.496	0.065	0.052	0.007	0.059	0.028	0.005	0.169
Compound_440	CC(OC(=O)CCn1ccc2c1cccc2)C	0.48	0.619	0.973	0.607	0.183	0.248	0.223	0.901	0.721	0.002	0.293
Compound_441	CCO[Si](OCC)(OCC)CCCC1CC(=O)OC1=O	0.859	0.443	0.38	0.52	0.073	0.166	0.97	0.955	0.534	0.959	0.734
Compound_442	C=CC(=O)OCC1(CCC2C1C1CCC2C1)COC(=O)C	0.996	0.428	0.153	0.743	0.899	0.874	0.841	0.995	0.641	0.997	0.925
Compound_443	O=C(Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(c(c1)S(=O)(=O)O)C)S(=O)(=O)O	0.689	0.442	0.998	0.581	0.761	0.717	0.79	0.842	0.454	0.13	0.339
Compound_444	Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(O)c(c2c1C(=O)c1ccccc1C2=O)N	0.547	0.418	0.994	0.564	0.814	0.634	0.986	0.986	0.432	0.462	0.422
Compound_445	CCCOC(C(=O)SC)C	0.469	0.115	0.307	0.56	0.032	0.059	0.997	0.876	0.233	0.679	0.904
Compound_446	Cc1c(Cl)cccc1N=Nc1ccc(c2c1cccn2)O	0.749	0.871	0.897	0.651	0.843	0.694	0.756	0.97	0.807	0.945	0.897
Compound_447	Nc1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1cc(c2c(c1O)c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	0.793	0.403	0.999	0.605	0.739	0.718	0.623	0.99	0.466	0.289	0.441
Compound_448	ClCC(=O)NC(C(=O)NCC(=O)O)CC(C)C	0.012	0.054	0.112	0.483	0.543	0.016	0.008	0.972	0.395	0.028	0.119
Compound_449	CC1COC2(O1)CC(C)CC(C2)(C)C	0.893	0.317	0.099	0.514	0.249	0.235	0.883	0.274	0.432	0.991	0.654
Compound_450	CC1(C)C2CCC(C1(C)S)C2	0.922	0.383	0.164	0.437	0.421	0.632	0.641	0.302	0.831	0.955	0.302
Compound_451	CCN(c1ccc(c(c1)Cl)C=NN(c1ccc2c(c1)cccc2)c1ccccc1)CC	0.65	0.815	0.867	0.635	0.953	0.836	0.922	0.977	0.573	0.988	0.581
Compound_452	CN(c1ccc(c(c1)Cl)C=NN(c1ccc2c(c1)cccc2)c1ccccc1)C	0.807	0.782	0.966	0.63	0.953	0.836	0.922	0.973	0.588	0.985	0.732
Compound_453	CC(=O)OCCCNC(=O)C(C(COC(=O)C)(C)C)OC(=O)C	0.084	0.114	0.009	0.253	0.016	0.022	0.033	0.066	0.447	0.014	0.057
Compound_454	CC(=C)C(=O)OC1CCCCC1C(C)(C)C	0.993	0.398	0.018	0.516	0.613	0.06	0.932	0.931	0.702	1.0	0.779
Compound_455	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cccc2)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.547	0.537	0.991	0.545	0.73	0.785	0.632	0.987	0.418	0.482	0.198
Compound_456	OCC1OC(OC1CO)(C)CC	0.505	0.321	0.018	0.45	0.11	0.191	0.239	0.209	0.223	0.835	0.342
Compound_457	CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=O)C(n1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)Nc1cc(OC)c(cc1Cl)OC	0.516	0.789	0.456	0.483	0.53	0.688	0.375	0.39	0.459	0.791	0.644
Compound_458	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)C=CC(=O)O)CCNC(=O)CCCCCCCCCCCCCCCCC	0.108	0.122	0.029	0.267	0.278	0.373	0.03	0.24	0.395	0.103	0.189
Compound_459	OC(=O)c1cc(N=Nc2ccc(c(c2)C(=O)O)Cl)ccc1O	0.795	0.696	0.86	0.457	0.895	0.834	0.904	0.518	0.717	0.958	0.793
Compound_460	CCCCCCC(C1OCCO1)CCCC	0.954	0.273	0.206	0.532	0.085	0.164	0.996	0.906	0.389	0.999	0.812
Compound_461	NCCNCCC[Si](OCCCCCCCC)(OCCCCCCCC)OCCCCCCCC	0.277	0.131	0.013	0.454	0.032	0.164	0.02	0.089	0.384	0.043	0.165
Compound_462	CCCCCCCCCCCCO[Si](CCC1CCC2C(C1)O2)(OCCCCCCCCCCCC)OCCCCCCCCCCCC	0.898	0.231	0.05	0.594	0.681	0.261	0.999	0.825	0.889	0.999	0.691
Compound_463	OS(=O)(=O)c1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1C)c1ccc(c(c1)C)N=Nc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)O	0.755	0.483	0.998	0.671	0.87	0.698	0.917	0.98	0.425	0.929	0.187
Compound_464	CCCCCCCCCCCCCCOC(=O)CC[S+](CC(=O)OCC(CCCC)CC)CC	0.751	0.043	0.121	0.683	0.448	0.14	0.998	0.34	0.458	0.995	0.949
Compound_465	O=C1c2ccccc2C(=O)c2c1cc1nn[nH]c1c2S(=O)(=O)[O-]	0.531	0.516	0.927	0.439	0.672	0.663	0.976	0.935	0.365	0.028	0.353
Compound_466	CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)CCC1C(C)C	0.871	0.268	0.092	0.491	0.131	0.046	0.936	0.094	0.364	0.998	0.426
Compound_467	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C	0.871	0.012	0.658	0.726	0.145	0.06	0.998	0.537	0.171	0.996	0.89
Compound_468	COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.649	0.484	0.999	0.62	0.779	0.671	0.912	0.565	0.445	0.176	0.359
Compound_469	CSCCC(C(=O)O)NC(=O)C(c1ccccc1)CC	0.018	0.24	0.042	0.215	0.061	0.018	0.008	0.114	0.277	0.011	0.014
Compound_470	OCCN(CCO)CCOCC(COCCOCC(CO)O)O	0.094	0.124	0.07	0.094	0.129	0.16	0.002	0.011	0.455	0.376	0.088
Compound_471	ClCCCC(CNC(=O)c1cc(cc2c1OCCCO2)S(=O)(=O)NC)Cl	0.325	0.348	0.093	0.264	0.27	0.603	0.226	0.79	0.09	0.171	0.346
Compound_472	CCCCCCC1C(CCC1=O)CC(=O)C	0.967	0.371	0.095	0.46	0.007	0.021	0.349	0.512	0.417	0.996	0.939
Compound_473	Nc1cc(N)c(c(c1C)N)C	0.463	0.245	0.94	0.552	0.094	0.275	0.978	0.546	0.952	0.727	0.434
Compound_474	CC(CC(C)(C)C)CCc1ccc(c(c1)C(c1cc(CCC(CC(C)(C)C)C)ccc1O)(C)C)O	0.895	0.545	0.346	0.558	0.918	0.996	0.076	0.817	0.656	0.993	0.83
Compound_475	CCCCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c2ccccc2cc1)CCCC	0.187	0.736	0.171	0.514	0.869	0.742	0.989	0.854	0.458	0.083	0.796
Compound_476	CC(C1CCC2=C(C1)CCC1C2(C)CCCC1(C)C(=O)[O-])C	0.976	0.565	0.245	0.36	0.748	0.391	0.773	0.695	0.093	1.0	0.438
Compound_477	C=CCN1CCCC1CNC(=O)c1cc(N(=O)=O)c(cc1OC)N	0.27	0.448	0.062	0.344	0.623	0.388	0.064	0.398	0.404	0.051	0.319
Compound_478	COc1ccc(cc1C1(OC(=O)c2c1cccc2)c1ccc(cc1O)N(CC)CC)N(Cc1ccccc1)Cc1ccccc1	0.807	0.81	0.949	0.618	0.99	0.778	1.0	0.759	0.42	0.291	0.939
Compound_479	OCC(=CC(CC1CC2CC1CC2)C)C	0.972	0.365	0.108	0.547	0.514	0.188	0.097	0.52	0.4	0.61	0.744
Compound_480	N#Cc1c(O)[nH]c(=O)c(c1C)N=Nc1cc(ccc1O)S(=O)(=O)NCCCOC(C)C	0.436	0.559	0.002	0.297	0.561	0.615	0.025	0.481	0.381	0.185	0.386
Compound_481	COC(=O)Nc1cccc2c1c(N=Nc1cc(ccc1O)S(=O)(=O)C)c(cc2)O	0.777	0.563	0.943	0.683	0.644	0.68	0.278	0.883	0.425	0.414	0.455
Compound_482	Oc1c(Cc2c(O)c(cc3c2C(C)(C)CC3(C)C)C(C)(C)C)c2c(cc1C(C)(C)C)C(CC2(C)C)(C)C	0.666	0.748	0.13	0.543	0.928	0.97	0.236	0.941	0.745	1.0	0.924
Compound_483	CC(Cc1cc(C)cc(c1O)C(c1cc(C)cc(c1O)CC(C)C)C(C)C)C	0.585	0.493	0.187	0.577	0.7	0.979	0.063	0.521	0.783	0.966	0.456
Compound_484	CC(C(c1cc(cc(c1O)C1CCCC1)C(C)(C)C)c1cc(cc(c1O)C1CCCC1)C(C)(C)C)C	0.74	0.459	0.021	0.567	0.913	0.966	0.366	0.323	0.791	0.992	0.826
Compound_485	C=CC(=O)OCC([N+](Cc1ccccc1)(CC)CC)C	0.088	0.559	0.967	0.724	0.089	0.365	0.359	0.978	0.493	0.161	0.17
Compound_486	CC1(C)CCOC2C(C1)(C)C1CCCCC21	0.95	0.245	0.142	0.568	0.738	0.598	0.89	0.65	0.406	0.99	0.666
Compound_487	Brc1ccc(c(c1C)O)O	0.956	0.121	0.664	0.647	0.675	0.607	0.899	0.957	0.638	0.996	0.813
Compound_488	CCCCCCCCOC(OCCCCCCCC)C	0.937	0.045	0.207	0.588	0.083	0.28	0.999	0.925	0.828	0.999	0.9
Compound_489	Clc1nc(nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccccc1C	0.819	0.433	0.998	0.593	0.749	0.762	0.818	0.98	0.441	0.527	0.407
Compound_490	COc1nc(nc(n1)Cl)Nc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc2c(c1)[n+](c1c(n2)ccc(c1)N(Cc1cccc(c1)S(=O)(=O)[O-])CC)c1ccccc1S(=O)(=O)[O-]	0.532	0.478	0.909	0.444	0.724	0.666	0.92	0.889	0.453	0.762	0.624
Compound_491	CCCCCCCCCCC(COC(=O)C=C)C	1.0	0.013	0.178	0.743	0.835	0.371	0.999	0.998	0.964	1.0	0.93
Compound_492	CCCCCCCCCCCCCC(COC(=O)C=C)C	1.0	0.013	0.178	0.743	0.819	0.586	0.999	0.998	0.964	1.0	0.93
Compound_493	CCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCC	0.082	0.473	0.013	0.458	0.003	0.217	0.085	0.021	0.442	0.099	0.211
Compound_494	CCCCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCCCCCC	0.082	0.473	0.013	0.458	0.007	0.249	0.085	0.021	0.442	0.099	0.211
Compound_495	NC(=N)NCCC1NC(=S)N(C1=O)c1ccccc1	0.356	0.332	0.173	0.301	0.087	0.895	0.001	0.258	0.314	0.015	0.269
Compound_496	CCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CC	0.034	0.424	0.074	0.225	0.057	0.16	0.012	0.345	0.302	0.68	0.261
Compound_497	CCCCCCCCCCCC1N(C)CC[NH+]1CCO	0.03	0.424	0.033	0.235	0.057	0.16	0.012	0.24	0.305	0.348	0.3
Compound_498	CCCCCCCCCCCC1N(C)CC[NH+]1CCN	0.046	0.527	0.005	0.175	0.065	0.304	0.235	0.263	0.391	0.479	0.278
Compound_499	CCCCCCCCCCCCCCCCCCCCCC1N(CC)CC[NH+]1CCN	0.046	0.507	0.008	0.17	0.065	0.304	0.235	0.227	0.433	0.518	0.257
Compound_500	CCCCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CCN	0.022	0.343	0.021	0.155	0.057	0.16	0.012	0.274	0.251	0.642	0.334
Compound_501	CCCCC(=O)OC1CCC2C1CCC2	0.871	0.444	0.025	0.531	0.377	0.058	0.806	0.076	0.349	0.999	0.757
Compound_502	CCCCCCCCCCCCOCCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)N(=O)=O)CC	0.927	0.515	0.919	0.707	0.756	0.815	0.854	0.978	0.65	0.831	0.757
Compound_503	CC(OC(=O)CC(C(=O)OC(C)C)N)C	0.074	0.082	0.043	0.335	0.075	0.01	0.012	0.019	0.521	0.022	0.186
Compound_504	CC1(CC1Cl)C(=O)O	0.587	0.241	0.08	0.438	0.291	0.038	0.998	0.99	0.212	0.854	0.457
Compound_505	OCC(CN1CCCC1)O	0.048	0.221	0.049	0.074	0.037	0.051	0.008	0.011	0.1	0.035	0.044
Compound_506	CCN(c1ccc(cc1)C(=CC(=O)OCC[N+]1(C)C=NC=C1)C#N)CC	0.512	0.659	0.349	0.64	0.712	0.432	0.645	0.878	0.666	0.017	0.514
Compound_507	CC(C1CC2CC(C1C=C2C)C1OCCO1)C	0.974	0.598	0.301	0.563	0.383	0.381	0.533	0.983	0.354	0.991	0.913
Compound_508	C1CCN(C1)CCOc1nsc2c1cccc2	0.263	0.627	0.304	0.15	0.254	0.672	0.056	0.503	0.374	0.988	0.41
Compound_509	CCO[Si](CCC(SC#N)C)(OCC)OCC	0.874	0.09	0.296	0.536	0.236	0.187	0.994	0.955	0.415	0.948	0.793
Compound_510	CCO[Si](CC(CSC#N)C)(OCC)OCC	0.876	0.101	0.123	0.408	0.217	0.186	0.987	0.425	0.385	0.949	0.815
Compound_511	CCCCCCCCCCCCCCCCCC(COC(=O)C=C)C	1.0	0.013	0.178	0.743	0.819	0.586	0.999	0.998	0.964	1.0	0.93
Compound_512	OCC1CC=C2C(C1)C(C)(C)CCC2	0.965	0.463	0.652	0.578	0.521	0.204	0.35	0.628	0.492	0.681	0.538
Compound_513	CC(CC1OCC(O1)C)CCCC(O)(C)C	0.841	0.392	0.018	0.469	0.162	0.164	0.9	0.339	0.336	0.373	0.417
Compound_514	ClCC(COS(=O)(=O)[O-])O	0.75	0.192	0.011	0.547	0.079	0.138	0.879	0.861	0.21	0.774	0.359
Compound_515	ClCC(C[N+](CCOC(=O)C(=C)C)(CC)CC)O	0.155	0.221	0.01	0.659	0.321	0.03	0.113	0.7	0.415	0.631	0.555
Compound_516	CCCCCCCCC(C(CCCCCCCC(=O)NC(C(=O)O)CC(=O)O)Cl)Cl	0.108	0.087	0.021	0.357	0.493	0.267	0.116	0.969	0.375	0.317	0.241
Compound_517	CCCCCCCCC=CCCCCCCCC(=O)OCC1(CO)COC(=N1)CCCCCCCC=CCCCCCCCC	0.738	0.452	0.308	0.689	0.205	0.232	0.844	0.692	0.243	0.051	0.5
Compound_518	OCC(OC(C)(C)C)C	0.651	0.059	0.015	0.451	0.085	0.083	0.544	0.514	0.415	0.07	0.732
Compound_519	Oc1cc(ccc1N=Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1Cl)N(=O)=O)S(=O)(=O)[O-])Nc1ccc(c(c1)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])N(=O)=O	0.857	0.458	0.995	0.612	0.735	0.685	0.592	0.998	0.453	0.883	0.429
Compound_520	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC	0.966	0.12	0.275	0.564	0.093	0.105	0.993	0.019	0.739	0.993	0.832
Compound_521	NC(C(c1ccc(cc1)S(=O)(=O)C)OS(=O)(=O)[O-])COS(=O)(=O)O	0.116	0.277	0.009	0.164	0.311	0.398	0.003	0.02	0.377	0.007	0.34
Compound_522	CCOc1cc(N=Nc2c(Br)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(CCOC(=O)CCl)CCOC(=O)C)NC(=O)C	0.779	0.746	0.715	0.535	0.7	0.652	0.368	0.483	0.581	0.963	0.51
Compound_523	Clc1nc(nc(n1)N1CCOCC1)Nc1cc(c(cc1S(=O)(=O)O)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)O)C)S(=O)(=O)O	0.627	0.619	0.976	0.489	0.678	0.648	0.328	0.408	0.408	0.375	0.589
Compound_524	N#N=C1C=Cc2c(C1=O)cccc2S(=O)(=O)Oc1ccc(c(c1O)OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2=O)C(=O)c1ccccc1	0.701	0.587	0.77	0.759	0.917	0.775	0.434	0.87	0.439	0.211	0.202
Compound_525	NCCOS(=O)(=O)[S-]	0.151	0.16	0.058	0.448	0.023	0.037	0.003	0.034	0.061	0.015	0.539
Compound_526	COC(C(O)C)OC(=O)C(=C)C	0.844	0.094	0.024	0.464	0.333	0.227	0.841	0.469	0.867	0.666	0.917
Compound_527	CCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)CC	0.209	0.329	0.356	0.371	0.195	0.512	0.04	0.591	0.346	0.004	0.292
Compound_528	CC1C(=O)OC2C1C1CC2C2C1CC=C2	0.919	0.311	0.171	0.529	0.813	0.416	0.515	0.862	0.479	1.0	0.328
Compound_529	CCCCCCCCCCCCOCC(C(C(C(C=O)O)O)O)O	0.677	0.307	0.037	0.59	0.221	0.6	0.753	0.833	0.55	0.959	0.255
Compound_530	CCCCCCCCCCCCCCCC[N+](CC=C)(CCO)CCO	0.564	0.307	0.109	0.596	0.288	0.692	0.692	0.913	0.793	0.068	0.4
Compound_531	CCCCCCCCCC(OCCC(CCCC(C)C)C)OC	0.947	0.04	0.679	0.485	0.08	0.218	0.998	0.552	0.356	0.993	0.906
Compound_532	CCCCCCCCCC(OCCC(CCC=C(C)C)C)OC	0.963	0.066	0.48	0.598	0.171	0.278	0.998	0.95	0.855	0.998	0.979
Compound_533	CCC(c1cc2c(cc1O)C(CC2(C)C)(C)C)C	0.716	0.347	0.417	0.652	0.705	0.977	0.019	0.95	0.727	0.997	0.72
Compound_534	CCCCCCC(C[N+](CC(CO)O)(C)C)O	0.423	0.294	0.004	0.501	0.043	0.101	0.007	0.046	0.237	0.003	0.119
Compound_535	N#CCC=C[Si](C=CCC#N)(O)O	0.843	0.2	0.094	0.564	0.679	0.24	0.989	0.851	0.726	0.101	0.883
Compound_536	CC(OC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(C)C	0.41	0.265	0.899	0.712	0.47	0.158	0.916	0.989	0.475	0.976	0.181
Compound_537	C=CC(=O)OC(C[N+](C)(C)C)C	0.221	0.048	0.087	0.564	0.63	0.086	0.115	0.979	0.205	0.086	0.192
Compound_538	C=CC(=O)OCC([N+](Cc1ccccc1)(C)C)C	0.102	0.456	0.293	0.734	0.061	0.272	0.013	0.986	0.405	0.029	0.119
Compound_539	O=C=NC1CCC(CC1)Cc1ccc(c(c1)N=C=O)C	0.735	0.461	0.712	0.58	0.532	0.722	0.946	0.773	0.635	0.925	0.429
Compound_540	CCCCCCCCCCC(=O)NC(CO)CC	0.072	0.095	0.015	0.39	0.014	0.081	0.001	0.037	0.243	0.015	0.056
Compound_541	CCCCCCCCCCCCc1ccc(cc1)C(=NO)C(=NO)CCCCCC	0.801	0.316	0.839	0.515	0.222	0.901	0.997	0.795	0.489	0.911	0.834
Compound_542	CCC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(CC)C)C	0.964	0.12	0.47	0.535	0.104	0.098	0.987	0.035	0.619	0.993	0.832
Compound_543	CCCCC(CCCOC(=O)c1ccccc1C(=O)OCCCC(CCCC)C)C	0.964	0.12	0.47	0.542	0.093	0.105	0.993	0.065	0.638	0.993	0.832
Compound_544	CCCCC(CCOC(=O)c1ccccc1C(=O)OCCC(CCCC)CC)CC	0.956	0.12	0.484	0.556	0.093	0.105	0.993	0.048	0.616	0.993	0.832
Compound_545	Clc1ccc(cc1)C=C1N=C(OC1=O)c1ccc(cc1)C1=NC(=Cc2ccc(cc2)Cl)C(=O)O1	0.731	0.549	0.489	0.638	0.865	0.783	0.831	0.755	0.601	0.46	0.787
Compound_546	c1ccc(cc1)C=C1CCCCC21OCCO2	0.912	0.633	0.605	0.573	0.333	0.928	0.975	0.912	0.397	0.979	0.897
Compound_547	CC(C(c1cc(C)c(cc1O)C1CCCC1)c1cc(C)c(cc1O)C1CCCC1)C	0.939	0.539	0.175	0.582	0.869	0.91	0.336	0.912	0.654	0.985	0.827
Compound_548	Oc1c(cc2c(c1Cc1c(O)c(cc3c1C(C)(C)CC3)C1CCCC1)C(C)(C)CC2)C1CCCC1	0.73	0.785	0.119	0.573	0.865	0.773	0.287	0.879	0.693	0.998	0.903
Compound_549	COCCCC=C(C1CCCCC1)C	0.977	0.223	0.452	0.646	0.188	0.051	0.984	0.904	0.821	0.961	0.844
Compound_550	CC(C=C1CCCCCCC1)COC(=O)C	0.981	0.142	0.523	0.76	0.396	0.041	0.993	0.992	0.666	0.999	0.5
Compound_551	OCCCCC=C1C2CCC(C1(C)C)C2	0.971	0.522	0.09	0.549	0.457	0.187	0.167	0.72	0.138	0.581	0.811
Compound_552	COC(=O)C1(C)CCC2=CCCC(C2C1)(C)C	0.955	0.554	0.895	0.598	0.48	0.042	0.686	0.994	0.241	0.998	0.232
Compound_553	Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC1=CCC(C2=C1C(=O)c1ccccc1C2=O)(N)S(=O)(=O)O	0.678	0.618	0.913	0.392	0.816	0.617	0.914	0.903	0.402	0.069	0.5
Compound_554	CCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC(COC(=O)CCCCCCCCCCCCCCCCC)O)(C)C	0.142	0.178	0.001	0.406	0.04	0.168	0.009	0.022	0.368	0.005	0.17
Compound_555	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CC(COC(=O)CCCCCCCCCCCCCCCCC)O)(C)C	0.142	0.178	0.001	0.406	0.04	0.168	0.009	0.022	0.368	0.005	0.17
Compound_556	Cc1cccc([n+]1CCCS(=O)(=O)[O-])C	0.168	0.359	0.14	0.437	0.075	0.719	0.053	0.459	0.362	0.021	0.35
Compound_557	O=C(Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1)C(=O)[O-])S(=O)(=O)[O-])CCS(=O)(=O)c1ccccc1	0.598	0.466	0.982	0.475	0.724	0.736	0.937	0.952	0.409	0.026	0.264
Compound_558	C=CC(=O)OCC1CCC2C1C1CCC2C1	1.0	0.32	0.056	0.649	0.885	0.878	0.886	0.985	0.695	0.999	0.829
Compound_559	CCCCCCCc1cc2ccccc2c(c1CCCCCCC)S(=O)(=O)[O-]	0.749	0.533	0.842	0.466	0.338	0.687	0.94	0.986	0.483	0.995	0.198
Compound_560	CCCC(=O)Oc1ccccc1C=CC(=O)OCC	0.835	0.346	0.678	0.743	0.268	0.046	0.769	0.675	0.343	0.966	0.594
Compound_561	CCOC(=O)C1OC21CC1(C(C2C)C1)C(C)C	0.929	0.234	0.052	0.589	0.743	0.404	0.377	0.895	0.247	0.454	0.725
Compound_562	CN1C(CN=C(c2c1cccc2)c1ccccc1F)CN1C(=O)c2c(C1=O)cccc2	0.76	0.705	0.529	0.561	0.855	0.775	0.914	0.714	0.541	0.107	0.41
Compound_563	CCCCCCC(C1N(C)CC[NH+]1CCO)(C)C	0.026	0.465	0.036	0.267	0.049	0.116	0.003	0.275	0.282	0.219	0.443
Compound_564	CC(CC(C)(C)C)CCOC(=O)c1cc(ccc1C(=O)OCCC(CC(C)(C)C)C)C(=O)O	0.787	0.172	0.547	0.34	0.305	0.517	0.893	0.197	0.635	0.544	0.562
Compound_565	C=CCC1CC2CC1C1C2CC(C(=O)C1)C	0.98	0.594	0.106	0.587	0.458	0.098	0.067	0.938	0.165	1.0	0.709
Compound_566	C1CCc2c(S1)c(OCC1CO1)ccc2	0.278	0.511	0.374	0.59	0.669	0.476	0.74	0.922	0.548	0.883	0.77
Compound_567	CCCC=CCCCCC(=O)O	0.729	0.044	0.142	0.094	0.314	0.009	0.856	0.101	0.114	0.979	0.145
Compound_568	ClCC(C[N+](CCOC(=O)C=C)(CC)CC)O	0.187	0.208	0.041	0.705	0.625	0.128	0.114	0.949	0.34	0.718	0.455
Compound_569	CCC([NH2+]CCNC(=O)C=C)CC	0.025	0.112	0.105	0.431	0.1	0.037	0.001	0.967	0.328	0.985	0.586
Compound_570	OC(C(NC(=O)C=C)O)NC(=O)CCNCCN1CCNC1=O	0.058	0.209	0.001	0.323	0.37	0.191	0.002	0.497	0.27	0.123	0.387
Compound_571	CCCCC=CCCOC(=O)CC	0.856	0.009	0.544	0.716	0.449	0.034	0.997	0.992	0.315	1.0	0.942
Compound_572	Clc1cc(Cl)c2c(c1)c1cc(ccc1c(c2)C(=O)Cl)C(F)(F)F	0.977	0.578	0.957	0.582	0.953	0.457	0.998	0.996	0.668	0.999	0.988
Compound_573	CCCCN(C(=O)CC(c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC	0.139	0.493	0.568	0.53	0.895	0.732	0.325	0.787	0.498	0.672	0.576
Compound_574	Nc1ccc2c(c1)[nH]nn2	0.394	0.622	0.945	0.587	0.578	0.595	0.664	0.626	0.962	0.368	0.676
Compound_575	Clc1nc(Nc2ccc(cc2)Nc2nc(Cl)nc(n2)Nc2cc(cc3c2c(O)c(c(c3)S(=O)(=O)[O-])N=Nc2ccccc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.869	0.413	0.998	0.597	0.749	0.718	0.756	0.997	0.448	0.472	0.438
Compound_576	COc1ccc(cc1)C(OCCc1ccccc1)OCCc1ccccc1	0.248	0.576	0.751	0.669	0.932	0.978	0.839	0.078	0.639	0.705	0.517
Compound_577	CCCC[Sn](O[Si](OC)(OC)OC)(O[Si](OC)(OC)OC)CCCC	0.879	0.08	0.199	0.537	0.867	0.555	0.997	0.982	0.892	0.923	0.742
Compound_578	[O-]S(=O)(=O)c1cc(N=Nc2ccc(c(c2O)N=Nc2ccc3c(c2)c(O)c(c(c3)S(=O)(=O)[O-])N=Nc2ccc(cc2)N(=O)=O)O)c(c(c1)N(=O)=O)O	0.838	0.519	0.997	0.548	0.741	0.671	0.779	0.998	0.484	0.473	0.397
Compound_579	Oc1ccc(c(c1N=Nc1ccccc1)O)N=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.858	0.514	0.988	0.641	0.764	0.729	0.826	0.979	0.537	0.473	0.162
Compound_580	OCC[NH+]1CCN=C1CCCCCCCC=CCC=CCC=CCC	0.227	0.262	0.146	0.397	0.033	0.248	0.006	0.043	0.504	0.311	0.246
Compound_581	CCCC(=O)OCC1CC2CC1C1C2CCC1	0.907	0.248	0.052	0.608	0.512	0.757	0.677	0.032	0.381	0.999	0.709
Compound_582	CCCCOC(=O)CSCC(=O)OCC(CCCC)CC	0.722	-0.0	0.08	0.686	0.382	0.117	0.994	0.756	0.554	0.995	0.942
Compound_583	CCCC=CCCCCC(=O)OC(CCCCC(=O)O)CCCC	0.858	0.08	0.052	0.151	0.512	0.146	0.982	0.611	0.131	0.948	0.399
Compound_584	CCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CC[N+](C)(C)C	0.733	0.6	0.608	0.744	0.572	0.802	0.985	0.94	0.48	0.287	0.669
Compound_585	CCC1=COC(CC1)(CC)CO	0.826	0.347	0.146	0.483	0.341	0.204	0.665	0.368	0.29	0.082	0.717
Compound_586	CCCC1CCC(OC1)(CO)CCC	0.908	0.246	0.008	0.515	0.181	0.191	0.855	0.062	0.591	0.172	0.235
Compound_587	CC1(O)CC2C(CC1SC1CC3C(CC1(C)O)C3(C)C)C2(C)C	0.613	0.668	0.024	0.558	0.833	0.623	0.684	0.563	0.519	0.998	0.592
Compound_588	CCC(=CC1CC2CC1C=C2)C=O	0.966	0.513	0.203	0.612	0.508	0.266	0.772	0.994	0.439	1.0	0.951
Compound_589	CCCCCC(=CC1CC2CC1C=C2)C=O	0.96	0.432	0.468	0.643	0.452	0.253	0.751	0.95	0.412	1.0	0.942
Compound_590	CCCCCCCCCCCCCCCCCC1=NCCN1CCOCC(=O)[O-]	0.286	0.439	0.099	0.45	0.024	0.387	0.26	0.525	0.812	0.724	0.415
Compound_591	CCC=CCCC1(O)CCCCC1	0.968	0.282	0.053	0.547	0.343	0.066	0.752	0.673	0.524	0.964	0.5
Compound_592	CC=CC(=O)C1CCC(C=C1CC)(C)C	0.97	0.203	0.837	0.671	0.415	0.134	0.758	0.908	0.737	1.0	0.921
Compound_593	CCOC(=NBr)OCC	0.75	0.221	0.741	0.585	0.044	0.067	0.924	0.272	0.562	0.994	0.692
Compound_594	CC(C(=O)OC1CC2CC1C=C2)C	0.834	0.374	0.047	0.631	0.7	0.073	0.905	0.982	0.213	0.977	0.341
Compound_595	CCCCCCCCCCCOP(OCCCCCCCCCCC)OCCCCCCCCCCC	0.961	0.039	0.177	0.587	0.236	0.089	1.0	0.93	0.877	0.999	0.679
Compound_596	CC1=NN(C(=O)C1N=Nc1ccccc1Cl)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]	0.519	0.513	0.915	0.593	0.694	0.656	0.932	0.97	0.408	0.741	0.252
Compound_597	ClCc1ccccc1C(C(Cl)(Cl)[SiH3])C	0.915	0.214	0.913	0.698	0.43	0.552	0.971	0.839	0.511	0.994	0.702
Compound_598	CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)C=CC(=O)O	0.115	0.142	0.002	0.214	0.23	0.331	0.027	0.033	0.392	0.109	0.108
Compound_599	CCCCCCCCCCCCCCCCCCCC1=NCCN1CCNCCN	0.121	0.366	0.027	0.395	0.018	0.423	0.034	0.037	0.74	0.142	0.213
Compound_600	O=C1CCCCCCCCCCCC=CCCO1	0.959	0.174	0.523	0.699	0.525	0.104	0.999	0.975	0.165	0.998	0.828
Compound_601	CCC1C(=O)NC(=O)N(C1=O)C1=CCCCC1	0.456	0.358	0.569	0.437	0.152	0.21	0.005	0.702	0.329	0.08	0.532
Compound_602	CC(COCc1ccc(o1)COCC(O)C)O	0.138	0.23	0.121	0.484	0.046	0.069	0.115	0.054	0.312	0.676	0.388
Compound_603	CC(CCCCCCCCCCOC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])C	0.767	0.049	0.549	0.552	0.086	0.113	0.931	0.958	0.41	0.691	0.295
Compound_604	CNS(=O)(=O)c1cc2OCCOc2c(c1)C(=O)NCC1CCCN1CC1=CCCCC1	0.423	0.639	0.146	0.235	0.056	0.573	0.317	0.192	0.234	0.042	0.222
Compound_605	CC(C(c1cc(C)cc(c1O)C(C)(C)C)c1cc(C)cc(c1O)C(C)(C)C)C	0.589	0.472	0.217	0.535	0.792	0.993	0.088	0.67	0.92	0.997	0.945
Compound_606	CC(c1cc(Cc2cc(cc(c2O)C2CCCC2)C(C)C)c(c(c1)C1CCCC1)O)C	0.756	0.478	0.086	0.562	0.829	0.929	0.206	0.947	0.684	0.953	0.373
Compound_607	CC(C(c1cc(cc(c1O)C1CCCC1)C(C)C)c1cc(cc(c1O)C1CCCC1)C(C)C)C	0.764	0.483	0.022	0.551	0.874	0.935	0.206	0.81	0.681	0.986	0.687
Compound_608	CC(c1cc(Cc2cc(cc(c2O)C(C)C)C(C)C)c(c(c1)C(C)C)O)C	0.655	0.44	0.25	0.568	0.747	0.977	0.284	0.773	0.788	0.978	0.519
Compound_609	OC(=O)C1CCC(CC1)CNCC1CCC(CC1)C(=O)O	0.043	0.26	0.014	0.153	0.077	0.081	0.027	0.049	0.062	0.02	0.058
Compound_610	CC1CC2=C(CC1C(=O)C)C(CCC2)(C)C	0.988	0.605	0.531	0.588	0.356	0.332	0.033	0.785	0.481	1.0	0.444
Compound_611	CCOC(=O)C1(CC2CC1C=C2)c1ccccc1	0.65	0.471	0.327	0.704	0.563	0.215	0.443	0.853	0.147	0.996	0.918
Compound_612	CCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCC)C(OC(C1O)CO)OC1(CO)OC(C(C1OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CO	0.613	0.577	0.007	0.585	0.2	0.282	0.904	0.26	0.207	0.6	0.868
Compound_613	CCCCCCCCCCCCCC(=O)OCC1(OC2OC(CO)C(C(C2OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(C(C1OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC	0.65	0.587	0.018	0.693	0.61	0.482	0.904	0.283	0.28	0.548	0.889
Compound_614	CCCCC(C(=O)OCC)Cl	0.891	0.053	0.522	0.772	0.182	0.06	1.0	0.995	0.368	0.994	0.936
Compound_615	CCC(CCC1C2CCC(C1(C)C)C2)CO	0.928	0.429	0.031	0.524	0.368	0.137	0.243	0.106	0.23	0.908	0.722
Compound_616	CC(=O)C(=CCC1CC=C(C1(C)C)C)C(=O)C	0.977	0.335	0.438	0.583	0.536	0.156	0.123	0.909	0.706	0.988	0.992
Compound_617	CCOC(OC(CCCC(CC=O)C)(C)C)C	0.877	0.017	0.049	0.447	0.068	0.331	0.976	0.788	0.126	0.992	0.769
Compound_618	CCCCCCCCCCCCc1ccc(cc1N=C=O)N=C=O	0.796	0.488	0.808	0.633	0.592	0.499	0.993	0.959	0.998	0.97	0.461
Compound_619	Cc1ccc(cc1)S(=O)(=O)OCCNc1ccccc1	0.482	0.425	0.885	0.488	0.728	0.243	0.068	0.051	0.37	0.012	0.545
Compound_620	O=C1Nc2c(C1=O)cc1c(c2Cl)cccc1	0.681	0.627	0.952	0.588	0.679	0.67	0.993	0.951	0.467	0.864	0.928
Compound_621	CCCCC(C(=O)OCCc1ccccc1)CC	0.622	0.081	0.256	0.667	0.107	0.062	0.995	0.687	0.691	0.994	0.695
Compound_622	CCc1ccc(nc1)CC(C(C=CC=C(C)C)C)C	0.513	0.379	0.921	0.612	0.058	0.485	0.011	0.936	0.15	0.29	0.538
Compound_623	CC(CC(=NC1CCCC(C1C)N=C(CC(C)C)C)C)C	0.616	0.285	0.692	0.494	0.087	0.591	0.906	0.641	0.668	0.536	0.177
Compound_624	O=C=NCCCC(CN=C=O)(C)C	0.765	0.17	0.472	0.536	0.05	0.158	0.213	0.491	0.805	0.259	0.559
Compound_625	CCC1=C(C)C(C(=O)O1)O	0.589	0.314	0.058	0.591	0.046	0.031	0.288	0.947	0.208	0.95	0.457
Compound_626	CC(=O)OCCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)CCOC(=O)C	0.786	0.624	0.814	0.518	0.814	0.499	0.706	0.65	0.584	0.975	0.373
Compound_627	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](Cc1ccccc1)(CCO)C	0.318	0.341	0.006	0.364	0.002	0.464	0.042	0.155	0.388	0.002	0.121
Compound_628	CCCCCCCCCCCC(=O)OC(COCC(O)C)C	0.881	0.03	0.035	0.652	0.151	0.242	0.898	0.195	0.142	0.821	0.435
Compound_629	CCCCCCCCCCN1CC(CC1=O)C(=O)O	0.481	0.421	0.074	0.219	0.074	0.094	0.278	0.071	0.372	0.099	0.178
Compound_630	[NH3+]Cc1ccc(cc1O)O	0.402	0.259	0.638	0.518	0.071	0.32	0.022	0.612	0.55	0.006	0.227
Compound_631	CCN(CCNC(=O)C(=Cc1cc(OC)c(cc1OC)OC)c1ccc(cc1)N(=O)=O)CC	0.306	0.764	0.047	0.259	0.517	0.691	0.053	0.35	0.41	0.425	0.582
Compound_632	OOC12CCCc3c2c(c2c1cccc2)ccc3	0.561	0.643	0.227	0.626	0.656	0.647	0.62	0.927	0.422	0.383	0.933
Compound_633	CC(C1OCC(CO1)(C)C)(Cc1ccccc1)C	0.71	0.474	0.59	0.548	0.096	0.661	0.929	0.707	0.659	0.895	0.41
Compound_634	COC(=O)C(C(=O)C)CC(=O)C	0.685	0.018	0.127	0.523	0.097	0.078	0.984	0.942	0.461	0.08	0.761
Compound_635	CC[n+]1cccc(c1)N=Nc1c(O)ccc2c1cccc2	0.73	0.776	0.934	0.71	0.597	0.745	0.008	0.996	0.638	0.527	0.83
Compound_636	CN1C=N[NH+](C1N=Nc1ccc(cc1)N(CCc1ccc(cc1)Cl)C)C	0.454	0.661	0.511	0.561	0.554	0.918	0.126	0.364	0.341	0.441	0.347
Compound_637	CCCCCCCCCCCCc1ccc(cc1)C[N+](CCOC(=O)C(=C)C)(C)C	0.284	0.524	0.024	0.692	0.093	0.699	0.642	0.826	0.662	0.188	0.286
Compound_638	CCCCCCCCCCC(OC(=O)C(=C)C)CO	0.966	0.216	0.011	0.578	0.659	0.227	0.97	0.769	0.843	0.804	0.786
Compound_639	N#Cc1cc(ccc1N=Nc1ccc(cc1NC(=O)C)NCc1ccccc1)N(=O)=O	0.898	0.598	0.939	0.525	0.763	0.658	0.767	0.73	0.734	0.154	0.751
Compound_640	CCCCCCCCCCCC(=O)NCC(OC(=O)CC(S(=O)(=O)[O-])C(=O)[O-])C	0.113	0.094	0.03	0.314	0.065	0.291	0.202	0.865	0.408	0.098	0.354
Compound_641	CCCc1cc(Cc2ccc(c(c2)C)N)cc(c1N)C(C)C	0.591	0.442	0.689	0.403	0.506	0.919	0.981	0.747	0.88	0.894	0.691
Compound_642	NCCCCCC=CCCCN	0.281	0.068	0.055	0.455	0.094	0.042	0.004	0.013	0.558	0.051	0.284
Compound_643	CCCCCCCCCCCC[N+](Cc1ccccc1)(CCOC(=O)C)CCOC(=O)C	0.183	0.573	0.535	0.729	0.051	0.454	0.894	0.193	0.76	0.172	0.181
Compound_644	Oc1cccc(c1)OP(=O)(Oc1cccc(c1)O)Oc1cccc(c1)O	0.972	0.648	0.911	0.661	0.961	0.199	0.987	0.209	0.316	0.473	0.705
Compound_645	Cc1ccc(cc1)N=Nc1c(O)c2c(Nc3nc(Cl)nc(n3)Cl)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O	0.815	0.393	1.001	0.54	0.752	0.694	0.71	0.583	0.454	0.527	0.469
Compound_646	Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2cccc(c2)S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl	0.787	0.383	1.001	0.648	0.747	0.685	0.797	0.939	0.511	0.472	0.517
Compound_647	CCCCCCCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCCCCCC	0.082	0.473	0.013	0.458	0.007	0.249	0.085	0.021	0.442	0.099	0.211
Compound_648	ClCCc1ccccc1C(F)(F)F	0.902	0.214	0.851	0.678	0.619	0.201	0.995	0.831	0.492	0.997	0.826
Compound_649	CCCCC(C(=O)Nc1cc(O)c(cc1OCCOc1ccccc1)NC(=O)Nc1ccc(cc1)C#N)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.722	0.653	0.413	0.551	0.927	0.626	0.971	0.896	0.468	0.139	0.453
Compound_650	CCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CCO	0.031	0.363	0.074	0.238	0.074	0.18	0.011	0.345	0.337	0.071	0.353
Compound_651	O=C(C1CCCCC1)OCC1CC2CC1CC2	0.863	0.42	0.049	0.531	0.373	0.122	0.54	0.109	0.488	0.996	0.769
Compound_652	FC(Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)(F)F	0.426	0.612	0.674	0.788	0.68	0.543	0.954	0.771	0.273	0.893	0.583
Compound_653	FC(Oc1ccc(cc1)S(=O)(=O)Cl)(F)F	0.845	0.345	0.823	0.757	0.177	0.263	0.777	0.308	0.297	0.921	0.547
Compound_654	O=CCc1ccc(cc1C)C(C)(C)C	0.347	0.143	0.682	0.537	0.052	0.156	0.735	0.568	0.967	0.86	0.632
Compound_655	OC1CCC2C(C1)C(C)(C)CC2(C)C	0.928	0.683	0.073	0.491	0.403	0.286	0.143	0.558	0.369	0.944	0.514
Compound_656	Oc1cc2C(C)CC(c2cc1C(CC(C)(C)C)(C)C)(C)C	0.769	0.328	0.553	0.573	0.693	0.987	0.079	0.968	0.645	0.994	0.487
Compound_657	CNC(=O)Nc1ccc(cc1)[N+](C)(C)C	0.865	0.281	0.765	0.656	0.156	0.508	0.017	0.946	0.663	0.019	0.245
Compound_658	NCC(COCC(C(C(C(CO)O)O)O)O)O	0.051	0.107	0.006	0.273	0.07	0.055	0.002	0.002	0.302	0.045	0.069
Compound_659	CCCCOC(=O)C1OC1(C)c1ccccc1	0.691	0.274	0.397	0.76	0.24	0.065	0.686	0.733	0.546	0.238	0.6
Compound_660	CCCCCCCCCOC(=O)C(Oc1ccc(cc1Cl)Cl)C	0.578	0.313	0.765	0.769	0.2	0.136	0.816	0.979	0.529	0.998	0.649
Compound_661	CCCCCCCCCOC(=O)C(Oc1ccc(cc1C)Cl)C	0.345	0.334	0.871	0.759	0.115	0.125	0.299	0.932	0.528	0.995	0.63
Compound_662	CCCCCCCCCc1ccccc1OP(=O)O	0.471	0.396	0.467	0.35	0.205	0.037	0.621	0.611	0.923	0.991	0.536
Compound_663	CC(=C)C1CCC2=CC=CC(C2(C1)C)C	0.984	0.516	0.646	0.73	0.552	0.282	0.427	0.966	0.938	0.999	0.58
Compound_664	CC(CC1=CC2C(C1(C)CC2)(C)C)COC(=O)C	0.974	0.564	0.357	0.706	0.872	0.142	0.826	0.992	0.481	0.999	0.685
Compound_665	CC1CCC2(O1)CC1CC2C2C1CCC2	0.957	0.464	0.007	0.505	0.606	0.695	0.438	0.562	0.434	0.994	0.864
Compound_666	CCCCCCCCCCCCCCOC(=O)CCCCC(=O)O	0.64	0.02	0.092	0.35	0.149	0.143	0.943	0.321	0.343	0.7	0.416
Compound_667	O=C=Nc1cc(N2C(=O)N(C2=O)c2cc(N=C=O)c(cc2S(=O)(=O)O)C)c(cc1C)S(=O)(=O)O	0.358	0.433	0.885	0.381	0.754	0.64	0.665	0.271	0.474	0.032	0.45
Compound_668	CCCCCCCCC=CCCCCCCCCN(CC(O)C)CC(O)C	0.782	0.061	0.097	0.186	0.201	0.673	0.246	0.501	0.549	0.569	0.288
Compound_669	COCCOC(=O)N(COC)CO	0.374	0.149	0.045	0.572	0.028	0.06	0.039	0.234	0.396	0.01	0.392
Compound_670	CCN1C(=S)SC(=C(C=C2CCCN2CCC(S(=O)(=O)[O-])C)CC)C1=O	0.648	0.633	0.06	0.439	0.121	0.654	0.986	0.989	0.417	0.988	0.404
Compound_671	CCN(S(=O)(=O)c1ccc(c(c1)N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(cc2NS(=O)(=O)c1ccc(cc1)C)S(=O)(=O)[O-])Oc1ccccc1)c1ccccc1	0.488	0.478	0.232	0.381	0.726	0.757	0.936	0.955	0.404	0.311	0.306
Compound_672	CCCCCCCCCCCCCCCCCC1N(CCO)CC[NH+]1CC	0.034	0.424	0.074	0.225	0.057	0.16	0.012	0.345	0.302	0.68	0.261
Compound_673	CCCCCCCCCCCCCCCCCCCCCC1N(C)CC[NH+]1CCO	0.03	0.424	0.033	0.235	0.057	0.16	0.012	0.24	0.305	0.348	0.3
Compound_674	CCCCCCCCCCCCCCCC=CCC(C(=O)O)CC(=O)OCC12COCN2COC1	0.56	0.418	0.103	0.249	0.321	0.267	0.974	0.974	0.484	0.647	0.828
Compound_675	CCCCC(CNc1ccc(c2c1C(=O)c1ccccc1C2=O)O)CC	0.653	0.713	0.675	0.556	0.869	0.854	0.177	0.736	0.646	0.115	0.846
Compound_676	CN1CCCC1=Nc1ccc(cc1)[N+](C)(C)C	0.387	0.523	0.194	0.457	0.093	0.63	0.088	0.282	0.626	0.012	0.104
Compound_677	SCCC[Si](OCCCCCCCCCC)(OCCCCCCCCCC)OCCCCCCCCCC	0.936	0.073	0.07	0.625	0.28	0.3	1.0	0.79	0.93	0.991	0.521
Compound_678	C=CCOC(C(OCCC[Si](OCC)(OCC)OCC)OCC=C)OCCC[Si](OCC)(OCC)OCC	0.908	0.098	0.402	0.629	0.647	0.312	0.999	0.996	0.128	0.997	0.697
Compound_679	Fc1ccc2c(c1)N=C(N)c1c(N2)sc(c1)C	0.41	0.82	0.205	0.452	0.372	0.545	0.773	0.086	0.736	0.806	0.343
Compound_680	CCCCCCCCC=CCCCCCCCC(=O)N(C1CCCCC1)CC(=O)O	0.713	0.323	0.023	0.163	0.279	0.396	0.935	0.074	0.21	0.773	0.1
Compound_681	CC(=O)OC1CCC(CC1C)C1CC(C)C2C(C1C)CCC2	0.943	0.634	0.021	0.544	0.636	0.662	0.284	0.419	0.572	0.996	0.467
Compound_682	CCCCOC(OC)(OC)C	0.826	0.031	0.306	0.582	0.094	0.079	0.997	0.645	0.768	0.806	0.446
Compound_683	CCOC(=O)C1OC1c1ccc(cc1)CC	0.495	0.187	0.791	0.679	0.228	0.125	0.85	0.907	0.255	0.451	0.474
Compound_684	CCCCCCCCCCCCCCCCCCCCCCNCCC#N	0.361	0.123	0.024	0.406	0.148	0.223	0.261	0.347	0.753	0.947	0.41
Compound_685	Oc1cc(O)cc(c1)C(=O)C[NH+](C(C)(C)C)Cc1ccccc1	0.105	0.644	0.543	0.427	0.225	0.58	0.017	0.608	0.405	0.001	0.39
Compound_686	ClCCC(C(c1ccc(cc1)Cl)(OC)OC)O	0.223	0.175	0.395	0.675	0.663	0.716	0.406	0.834	0.318	0.005	0.116
Compound_687	CCCCCCCCCCCCCCCCCCC1CC(=O)N(C1=O)CCC[N+](C)(C)C	0.803	0.513	0.016	0.588	0.052	0.426	0.86	0.33	0.387	0.262	0.3
Compound_688	CCC(=O)OC1(C)CCC(=C(C)C)CC1	0.899	0.307	0.431	0.599	0.137	0.017	0.768	0.967	0.236	1.0	0.839
Compound_689	CC(C(=O)c1ccc2c(c1)cccc2)CN1CCCCC1	0.361	0.468	0.134	0.096	0.021	0.35	0.015	0.927	0.447	0.292	0.093
Compound_690	CCCCCCCCCC(=O)OCC(CC)C	0.903	0.012	0.122	0.666	0.064	0.015	0.993	0.574	0.28	0.997	0.905
Compound_691	CCCCCCCCCCCC(=O)N(CC(=O)[O-])CCNCCO	0.128	0.098	0.003	0.256	0.041	0.054	0.004	0.086	0.087	0.077	0.385
Compound_692	CCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCCCCCCC	0.102	0.083	0.004	0.213	0.032	0.211	0.131	0.01	0.329	0.094	0.247
Compound_693	CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)O	0.955	0.069	0.04	0.421	0.235	0.138	0.988	0.028	0.666	0.892	0.446
Compound_694	CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCC=CCCCCCCCC)O	0.973	0.112	0.05	0.449	0.569	0.117	0.994	0.392	0.714	0.963	0.473
Compound_695	O=Cc1cccc[n+]1CCCS(=O)(=O)[O-]	0.137	0.39	0.119	0.436	0.076	0.596	0.312	0.903	0.356	0.282	0.373
Compound_696	O=Cc1ccc[n+](c1)CCCS(=O)(=O)[O-]	0.171	0.367	0.091	0.461	0.03	0.388	0.367	0.75	0.343	0.108	0.368
Compound_697	[O-]S(=O)(=O)CCC[n+]1ccc(cc1)Cc1ccccc1	0.254	0.477	0.301	0.447	0.043	0.791	0.035	0.674	0.378	0.061	0.442
Compound_698	COc1ccc(cc1N=Nc1ccc(c2c1cccc2)O)C	0.883	0.897	0.961	0.72	0.952	0.872	0.777	0.507	0.762	0.992	0.903
Compound_699	COC(C(=O)N(CC)CC)C	0.062	0.131	0.188	0.495	0.01	0.043	0.061	0.042	0.121	0.157	0.184
Compound_700	[O-]S(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.927	0.564	0.96	0.562	0.656	0.76	0.892	0.976	0.483	0.991	0.155
Compound_701	CCCCCCCCCCCCCCCCCCN(C(CO)C)C	0.554	0.144	0.026	0.132	0.048	0.705	0.394	0.086	0.409	0.191	0.296
Compound_702	CCCCCC=CC=CC(=O)OCCC=CCC	0.975	0.009	0.287	0.675	0.815	0.7	1.0	0.996	0.967	1.0	0.942
Compound_703	OC(=O)COc1ccccc1C=CC(=O)c1cc(ccc1O)NS(=O)(=O)c1ccccc1	0.446	0.486	0.361	0.579	0.681	0.796	0.172	0.297	0.242	0.336	0.224
Compound_704	[O-]C(=O)C[n+]1cccc(c1C)C	0.125	0.385	0.138	0.425	0.058	0.116	0.004	0.439	0.511	0.019	0.226
Compound_705	CC(=O)OC(=CC(=C)OC(=O)C)C	0.777	0.131	0.607	0.708	0.463	0.094	0.995	1.0	0.979	0.994	0.922
Compound_706	[O-]C(=O)CNc1ccc(c(c1)O)N=Nc1ccc2c(c1)[nH]c(n2)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O	0.679	0.408	0.998	0.524	0.724	0.653	0.909	0.919	0.396	0.041	0.409
Compound_707	Nc1cc(N2N=C(C(C2=O)N=Nc2ccccc2S(=O)(=O)[O-])C(=O)[O-])c(c(c1)S(=O)(=O)[O-])C	0.515	0.498	0.964	0.534	0.664	0.654	0.482	0.968	0.407	0.029	0.231
Compound_708	COCCOC(=O)CCNc1cc(N)ccc1OC	0.184	0.484	0.946	0.573	0.187	0.111	0.005	0.287	0.466	0.011	0.185
Compound_709	CNc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1S(=O)(=O)O)OC	0.694	0.435	0.998	0.615	0.832	0.676	0.592	0.771	0.491	0.577	0.242
Compound_710	c1ccc2c(c1)n1CCCC3c1c2CCN3	0.258	0.383	0.37	0.456	0.207	0.743	0.007	0.058	0.245	0.018	0.075
Compound_711	[S-]C(=S)NCCO	0.019	0.112	0.19	0.418	0.018	0.099	0.001	0.205	0.407	0.605	0.688
Compound_712	CCCCC(CN(C(=O)c1ccccc1C(=O)O)C)CC	0.231	0.404	0.045	0.302	0.024	0.187	0.312	0.173	0.432	0.008	0.044
Compound_713	Oc1c(N=Nc2cccc(c2)S(=O)(=O)[O-])ccc2c1nccc2	0.717	0.448	0.963	0.572	0.651	0.665	0.786	0.994	0.473	0.438	0.258
Compound_714	CCO[Si](OCC)(OCC)CCCOC(C(OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC	0.872	0.065	0.329	0.545	0.67	0.408	0.998	0.784	0.392	0.987	0.575
Compound_715	CCCCCCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O	0.764	0.051	0.056	0.691	0.244	0.228	0.897	0.383	0.142	0.743	0.181
Compound_716	Nc1ccc(c2c1C(O)c1c(O)ccc(c1C2O)N)O	0.427	0.768	0.592	0.534	0.819	0.685	0.581	0.875	0.665	0.915	0.989
Compound_717	CNc1ccc(c2c1C(O)c1c(C2O)c(N)ccc1O)O	0.4	0.785	0.746	0.549	0.73	0.457	0.022	0.907	0.573	0.896	0.975
Compound_718	CCCCCCCCCCCCC(C(=O)O)CCCCCCCCCC	0.754	0.01	0.072	0.2	0.115	0.023	0.992	0.226	0.08	0.854	0.358
Compound_719	CCCCCCCCCCCC[Sn]1(CCCCCCCCCCCC)SCC(=O)OCCOC(=O)CS1	0.707	0.346	0.147	0.648	0.967	0.986	0.999	0.963	0.813	0.961	0.606
Compound_720	CCCC[Sn](O[Si](O[Si](O[Si](O[Si](OCC)(OCC)OCC)(OCC)OCC)(OCC)OCC)(OCC)OCC)(CCCC)CCCC	0.879	0.141	0.137	0.59	0.895	0.564	0.999	0.95	0.591	0.985	0.705
Compound_721	CC(=O)OC(C(C1(C)CCCCC1)(C1(C)CCCCC1)C)C1(C)CCCCC1	0.942	0.424	0.163	0.537	0.724	0.647	0.874	0.682	0.593	0.994	0.411
Compound_722	CN(CC(c1ccc(cc1)Cl)(c1ccc(cc1)c1ccc(cc1)Br)O)C	0.141	0.503	0.479	0.289	0.265	0.67	0.032	0.417	0.437	0.137	0.349
Compound_723	CCCCCCCCCCCC1N(CCO)CC[NH+]1CCN	0.022	0.343	0.021	0.155	0.057	0.16	0.012	0.274	0.251	0.642	0.334
Compound_724	CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc(cc1NS(=O)(=O)c1ccccc1)C)S(=O)(=O)[O-]	0.536	0.494	0.228	0.402	0.715	0.748	0.884	0.933	0.431	0.307	0.27
Compound_725	OC(=O)CSc1ccc(c(c1Cl)Cl)Cl	0.477	0.268	0.403	0.49	0.698	0.765	0.997	0.73	0.428	0.546	0.383
Compound_726	CCC=CCCCCC(OC)OC	0.92	0.032	0.212	0.555	0.156	0.125	0.999	0.859	0.602	0.999	0.951
Compound_727	COc1cc(N=NN(CCS(=O)(=O)[O-])C)ccc1c1ccc(cc1OC)N=NN(CCS(=O)(=O)[O-])C	0.316	0.609	0.937	0.628	0.641	0.832	0.778	0.99	0.371	0.276	0.392
Compound_728	Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccccc1C(=O)O)S(=O)(=O)O	0.539	0.365	0.986	0.643	0.823	0.67	0.982	0.874	0.511	0.09	0.328
Compound_729	Clc1ccc(c(c1)C)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1C	0.846	0.782	0.971	0.711	0.846	0.899	0.956	0.983	0.502	0.985	0.853
Compound_730	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1	0.837	0.755	0.994	0.764	0.856	0.728	0.957	0.913	0.435	0.989	0.864
Compound_731	N#CC(C(=O)NC(=O)N)(Br)Br	0.158	0.134	0.02	0.321	0.67	0.303	0.178	0.601	0.568	0.153	0.704
Compound_732	CC(C(c1cc(cc(c1O)C(C)C)C(C)C)c1cc(cc(c1O)C(C)C)C(C)C)C	0.667	0.487	0.074	0.556	0.747	0.977	0.284	0.419	0.811	0.995	0.886
Compound_733	N#CN=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=NC#N	0.538	0.682	0.895	0.722	0.629	0.657	0.993	0.986	0.724	0.796	0.878
Compound_734	CCN(CCNC(=O)C(=Cc1cc(OC)c(c(c1)OC)OC)c1ccc(c(c1)OC)OC)CC	0.194	0.63	0.033	0.181	0.056	0.683	0.074	0.035	0.413	0.032	0.216
Compound_735	CCCCCC1(CC)OCC(O1)C	0.94	0.365	0.168	0.519	0.152	0.236	0.995	0.947	0.406	0.993	0.904
Compound_736	C1CC2CC1CC2CO[Si](OCC1CC2CC1CC2)(OCC1CC2CC1CC2)OCC1CC2CC1CC2	0.933	0.416	0.06	0.363	0.685	0.662	0.387	0.017	0.526	0.998	0.701
Compound_737	OCC1OC(CC1OC(=O)c1ccccc1)n1cnc2c1ncnc2O	0.707	0.637	0.307	0.576	0.54	0.642	0.078	0.224	0.446	0.713	0.834
Compound_738	O=C(C1CC2CC1C=C2)CCN1CCCCC1	0.905	0.473	0.03	0.192	0.192	0.108	0.0	0.229	0.213	0.819	0.093
Compound_739	N#Cc1cccc(c1F)Cl	0.992	0.143	0.912	0.642	0.627	0.119	0.998	0.988	0.787	0.994	0.876
Compound_740	COC(=O)C1(C)CCC2=C(C1)C(C)(C)CCC2	0.935	0.554	0.561	0.574	0.493	0.364	0.756	0.987	0.336	0.998	0.232
Compound_741	COCCOCCOCCO[Si](OCCOCCOCCOC)(OCCOCCOCCOC)OCCOCCOCCOC	0.78	0.022	0.368	0.518	0.633	0.556	0.982	0.311	0.746	0.857	0.63
Compound_742	CCOC(=O)C(C(=O)OCC)CCC1CCC(C1(C)C)C	0.929	0.277	0.309	0.6	0.406	0.266	0.607	0.434	0.202	0.957	0.883
Compound_743	O=Cc1ccccc1OC(C(F)F)(F)F	0.469	0.25	0.707	0.729	0.473	0.264	0.822	0.774	0.495	0.968	0.902
Compound_744	O=C1CCC(N1)C(=O)N1CCCC1	0.022	0.254	0.097	0.319	0.049	0.068	0.002	0.079	0.225	0.235	0.225
Compound_745	OCCN(c1ccc(cc1)N=Nc1ccc(cc1N(=O)=O)C(=O)OCC)CCO	0.753	0.45	0.951	0.607	0.689	0.414	0.058	0.395	0.38	0.52	0.683
Compound_746	C1CCN(CC1)CC1CCCO1	0.143	0.307	0.01	0.108	0.016	0.059	0.018	0.374	0.166	0.857	0.078
Compound_747	O=C(NC(C(=O)O)CCCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2	0.134	0.657	0.096	0.35	0.193	0.937	0.863	0.487	0.412	0.293	0.277
Compound_748	OC(=O)C1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2	0.067	0.493	0.22	0.396	0.16	0.659	0.763	0.74	0.24	0.936	0.32
Compound_749	O=C(NC(C(=O)O)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2	0.11	0.69	0.132	0.325	0.473	0.85	0.956	0.565	0.439	0.377	0.488
Compound_750	ClC(=C)C(=O)OCC1CC2CC1C=C2	0.971	0.442	0.036	0.681	0.895	0.321	0.988	0.994	0.632	1.0	0.917
Compound_751	OC1CCN(CC1)c1cccc(c1)C(F)(F)F	0.341	0.318	0.055	0.558	0.179	0.096	0.845	0.416	0.212	0.072	0.276
Compound_752	COc1c(OC)c(OC)ccc1C(C(=O)O)C	0.06	0.176	0.039	0.281	0.542	0.142	0.379	0.006	0.256	0.193	0.175
Compound_753	Cc1cccc2c1N(c1c(S2)cccc1)C([N+](C)(C)C)C	0.147	0.674	0.272	0.588	0.886	0.26	0.291	0.473	0.108	0.818	0.308
Compound_754	CCN(c1ccc2c(c1)[n+](c1ccc(c(c1)S(=O)(=O)[O-])OC)c1c(n2)ccc(c1)Nc1ccc(cc1S(=O)(=O)[O-])Nc1nc(Cl)nc(n1)Nc1cccc(c1)P(=O)([O-])[O-])Cc1cccc(c1)S(=O)(=O)[O-]	0.648	0.495	0.94	0.559	0.71	0.654	0.929	0.982	0.451	0.831	0.624
Compound_755	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)C)CCN(C(=O)C)CCNC(=O)CCCCCCCCCCCCCCCCC	0.111	0.109	0.048	0.284	0.027	0.256	0.109	0.041	0.37	0.077	0.408
Compound_756	CCCCn1c(O)c(N=Nc2ccc(cc2N(=O)=O)C(=O)c2ccccc2Cl)c(c(c1=O)C#N)C	0.736	0.498	0.495	0.758	0.899	0.493	0.478	0.972	0.46	0.194	0.663
Compound_757	OCCC(CCOC(=O)C1CCCCC1C(=O)O)CO	0.376	0.118	0.029	0.331	0.258	0.077	0.527	0.126	0.804	0.54	0.151
Compound_758	CN(CCCN1CC(CC1=O)C(=O)O)C	0.071	0.519	0.012	0.235	0.054	0.025	0.07	0.12	0.306	0.006	0.1
Compound_759	CCCCCCCCC=CCCCCCCCC(=O)NCC[N+](CCNC(=O)CCCCCCCC=CCCCCCCCC)(CCO)C	0.187	0.258	0.002	0.377	0.086	0.39	0.01	0.349	0.333	0.009	0.226
Compound_760	CCCCCCCCCCCCCCOC(C(C(C(OCCCCCCCCCCCCCC)CO)O)OCCCCCCCCCCCCCC)CO	0.906	0.177	0.01	0.569	0.352	0.313	0.852	0.466	0.562	0.85	0.647
Compound_761	CCCCCCCCCCCCC(C(=O)Nc1cc(O)c(cc1Cl)NC(=O)c1ccc(cc1)Cl)Oc1ccc(c(c1)C(C)(C)C)O	0.793	0.821	0.964	0.633	0.742	0.601	0.912	0.836	0.41	0.924	0.7
Compound_762	Cc1ccc2c(c1)[nH]ccc2=O	0.589	0.668	0.922	0.499	0.251	0.46	0.143	0.614	0.864	0.19	0.797
Compound_763	NCc1ccc(cc1)OC(F)(F)F	0.419	0.175	0.576	0.706	0.115	0.651	0.284	0.168	0.269	0.042	0.372
Compound_764	CCC(=O)OC1CC(C)CC(C1)(C)C	0.864	0.251	0.096	0.493	0.197	0.045	0.658	0.719	0.211	0.984	0.301
Compound_765	CCCCOC(=O)COC(=O)CCC	0.857	0.013	0.232	0.708	0.045	0.041	0.982	0.848	0.425	0.998	0.87
Compound_766	O=C(Cc1ccccc1)OC1CC2C(C1(C)CC2)(C)C	0.568	0.736	0.04	0.471	0.456	0.334	0.013	0.603	0.36	0.998	0.387
Compound_767	CCCCCCC1OC1C(=O)OCC	0.928	0.279	0.211	0.681	0.221	0.068	0.992	0.886	0.094	0.997	0.804
Compound_768	CCCCC(c1nccs1)CC	0.579	0.529	0.073	0.535	0.195	0.786	0.877	0.988	0.905	0.986	0.753
Compound_769	CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CCO)(CCO)CCO	0.036	0.198	0.013	0.334	0.017	0.215	0.005	0.058	0.449	0.003	0.22
Compound_770	CCCCC(COCC=Nc1ccccc1C(=O)OCC)CC	0.598	0.463	0.724	0.575	0.27	0.361	0.625	0.037	0.453	0.406	0.374
Compound_771	CC1=C(C)CCCC1C	0.993	0.232	0.597	0.531	0.181	0.036	0.941	0.915	0.907	0.995	0.596
Compound_772	CCCCCCCCCCCCCCCCCC(=O)NCCN(C(=O)N(CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC	0.074	0.099	0.027	0.275	0.05	0.268	0.115	0.105	0.385	0.179	0.316
Compound_773	CCCCOC(=O)CCC1CCCCC1=O	0.889	0.285	0.24	0.693	0.004	0.018	0.992	0.288	0.503	0.972	0.531
Compound_774	CCC(=O)c1ccc(cc1)OC(F)(F)F	0.754	0.213	0.553	0.758	0.574	0.889	0.929	0.865	0.238	0.812	0.645
Compound_775	CCCCCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)Cc1ccccc1	0.14	0.477	0.748	0.544	0.008	0.486	0.089	0.047	0.866	0.024	0.172
Compound_776	CCCCCCCCC=CCCCCCCCC1=NCCN1CCOCCC(=O)[O-]	0.529	0.389	0.194	0.417	0.152	0.285	0.255	0.657	0.867	0.823	0.541
Compound_777	CCCCCCCCCCOCCOCCOP(=O)(OCCOCCOCCCCCCCCCC)O	0.946	0.085	0.027	0.439	0.287	0.35	0.991	0.029	0.681	0.841	0.417
Compound_778	COc1cc(C)ccc1N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)N)C	0.39	0.574	0.551	0.297	0.311	0.658	0.2	0.045	0.399	0.297	0.259
Compound_779	CCCCCCCCC(COC(=O)CCCCCCC)CCCCCC	0.871	0.012	0.147	0.702	0.09	0.052	0.998	0.401	0.383	0.997	0.905
Compound_780	O=C(N(C)C)Nc1ccc(cc1)[N+](C)(C)C	0.911	0.31	0.303	0.588	0.165	0.571	0.076	0.067	0.602	0.027	0.153
Compound_781	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)[N+](C)(C)C	0.928	0.641	0.965	0.72	0.529	0.904	0.972	0.944	0.511	0.604	0.5
Compound_782	CCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCCC	0.964	0.016	0.408	0.723	0.55	0.085	0.996	0.861	0.321	1.0	0.942
Compound_783	CCCCCCCCC=CCCCCCCCCc1c(N)nc(nc1N)N	0.741	0.373	0.572	0.588	0.262	0.739	0.154	0.568	0.997	0.514	0.253
Compound_784	CCC=CCCCCCOC(OCC)C	0.929	0.069	0.352	0.604	0.182	0.203	0.999	0.98	0.409	1.0	0.957
Compound_785	O=C(Nc1ccc(cc1)NC(=O)OCC1OC1)OCC1OC1	0.746	0.502	0.95	0.729	0.844	0.525	0.628	0.746	0.652	0.748	0.868
Compound_786	O=C1C=CC2(C(=C1)C(F)CC1C2(F)C(O)CC2(C1CC(C2(O)C(=O)COC(=O)c1ccncc1)C)C)C	0.784	0.96	0.841	0.946	0.157	0.742	0.696	0.024	0.355	0.476	0.086
Compound_787	OC(=O)CNC(=O)C(SC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C	0.154	0.446	0.013	0.211	0.262	0.166	0.0	0.133	0.169	0.015	0.294
Compound_788	CCC=CCC(CC#C)O	0.883	0.167	0.063	0.477	0.207	0.249	0.94	0.454	0.485	0.979	0.628
Compound_789	OCCN(c1ccc(cc1)C1=[N+](C)c2c3c1cccc3c(cc2)Cl)CC	0.64	0.516	0.258	0.528	0.84	0.807	0.922	0.6	0.439	0.424	0.5
Compound_790	CC(Nc1nc(SNC(C)(C)C)nc(n1)SNC(C)(C)C)(C)C	0.235	0.234	0.445	0.431	0.064	0.211	0.007	0.03	0.511	0.622	0.495
Compound_791	OC1C2(C)CCC3C1(C)CCCC3C2	0.948	0.747	0.014	0.483	0.558	0.48	0.229	0.724	0.321	0.976	0.678
Compound_792	CC(=O)Nc1cccc2c1c(N=Nc1cc(cc(c1O)Cl)S(=O)(=O)[O-])c(cc2)O	0.835	0.554	0.629	0.522	0.727	0.656	0.518	0.988	0.475	0.948	0.251
Compound_793	COc1cc(ccc1N=NC1C(=NN(C1=O)c1cccc(c1)S(=O)(=O)N)C)N(=O)=O	0.464	0.559	0.479	0.311	0.309	0.657	0.077	0.074	0.403	0.022	0.491
Compound_794	OCCNc1nc(nc(n1)Cl)Nc1ccc(c2c1c(O)c(N=Nc1ccccc1S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.839	0.478	0.993	0.449	0.773	0.684	0.267	0.489	0.43	0.098	0.629
Compound_795	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c2cccc(c2cc1)NCc1ccccc1)CC	0.235	0.727	0.975	0.503	0.854	0.72	0.982	0.794	0.443	0.02	0.812
Compound_796	CC1CCOC(O1)(C)CCC=C(C)C	0.834	0.25	0.366	0.59	0.118	0.041	0.896	0.969	0.645	0.954	0.747
Compound_797	Clc1ccc(c(c1)N(=O)=O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O	0.88	0.746	0.833	0.499	0.801	0.717	0.983	0.964	0.452	0.988	0.984
Compound_798	CCOC(=O)CC1(O)CCCCCCCCCCC1	0.81	0.306	0.125	0.672	0.203	0.042	0.986	0.622	0.102	0.647	0.388
Compound_799	C1CCCCCC2C(CCCC1)OCC2	0.95	0.265	0.074	0.492	0.087	0.124	0.943	0.321	0.511	0.998	0.94
Compound_800	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCCCCCC	0.102	0.083	0.004	0.213	0.032	0.211	0.131	0.01	0.329	0.094	0.247
Compound_801	CCC(N[Si](NC(CC)C)(NC(CC)C)C=C)C	0.155	0.086	0.278	0.651	0.085	0.204	0.004	0.992	0.744	0.672	0.321
Compound_802	COCCO[Si](OCCOC)(OCCOC)CCCC#N	0.954	0.084	0.172	0.548	0.382	0.235	0.983	0.955	0.648	0.091	0.731
Compound_803	C=CCOC(C(OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC	0.905	0.098	0.402	0.629	0.744	0.33	0.999	0.996	0.128	0.997	0.697
Compound_804	CC(CN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3cccc(c3)S(=O)(=O)[O-])nc(n2)N(CC(O)C)CC(O)C)nc(n1)Nc1cccc(c1)S(=O)(=O)[O-])CC(O)C)O	0.917	0.559	0.337	0.4	0.886	0.691	0.952	0.674	0.427	0.544	0.715
Compound_805	O=C=NC1CCC(CC1)Cc1cccc(c1C)N=C=O	0.741	0.48	0.815	0.569	0.48	0.509	0.834	0.708	0.626	0.925	0.398
Compound_806	CCCCOC(=O)c1snc(c1N)c1cccc(c1)C(F)(F)F	0.459	0.67	0.873	0.749	0.482	0.673	0.804	0.885	0.668	0.03	0.735
Compound_807	COc1cc(N=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)c(cc1N=Nc1ccc(cc1)N(c1nc(Cl)nc(n1)Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)C)C	0.667	0.454	1.001	0.512	0.753	0.647	0.854	0.117	0.531	0.952	0.461
Compound_808	COc1cc(ccc1F)C(=O)c1ccc(cc1)F	0.823	0.551	0.824	0.746	0.55	0.631	0.963	0.053	0.712	0.942	0.887
Compound_809	CC1=NN(C(=O)C1N=Nc1ccc(cc1O)N(=O)=O)c1cc(ccc1Cl)S(=O)(=O)[O-]	0.642	0.539	0.727	0.569	0.648	0.646	0.268	0.961	0.407	0.833	0.45
Compound_810	CCCCCCCCC=CCCCCCCCC(=O)N(CC(=O)[O-])CCN(CC(=O)[O-])CCO	0.606	0.125	0.106	0.179	0.181	0.357	0.058	0.322	0.222	0.55	0.379
Compound_811	CCCC(C=CC(=O)CC)C	0.95	0.052	0.283	0.666	0.218	0.015	0.493	0.659	0.47	0.998	0.903
Compound_812	CC(N(c1ccccc1)c1ccc(cc1)C(c1ccccc1)C)c1ccccc1	0.802	0.659	0.915	0.529	0.971	0.973	0.918	0.191	0.395	0.99	0.801
Compound_813	COc1ccc2c(c1)[n+](CC)c(o2)C=C(C=c1oc2c(n1CC)cc(cc2)OC)CC	0.621	0.644	0.893	0.728	0.36	0.623	0.328	0.974	0.489	0.335	0.793
Compound_814	O=C1CCC(N1)C(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.703	0.95	0.374	0.87	0.329	0.882	0.396	0.238	0.402	0.644	0.053
Compound_815	CC(c1cccs1)S	0.673	0.494	0.121	0.404	0.265	0.687	0.999	0.318	0.96	0.997	0.195
Compound_816	CCN(c1ccc(c(c1)F)C=NN(c1cccc2c1cccc2)c1ccccc1)CC	0.672	0.786	0.905	0.624	0.907	0.677	0.948	0.973	0.511	0.988	0.419
Compound_817	Clc1cc(ccc1C=NN(c1cccc2c1cccc2)c1ccccc1)N1CCCC1	0.645	0.663	0.462	0.606	0.959	0.797	0.993	0.985	0.511	0.525	0.264
Compound_818	CCCCCCC1CC(=O)CCC1C(=O)OCC	0.887	0.346	0.225	0.627	0.005	0.011	0.961	0.643	0.36	0.963	0.638
Compound_819	CCCCCCCC[Si](OC)(C)C	0.991	0.241	0.046	0.524	0.09	0.129	0.997	0.977	0.977	0.989	0.687
Compound_820	CCC(c1ccc(cc1)Oc1ccccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)(C)C	0.621	0.539	0.566	0.542	0.879	0.689	0.574	0.7	0.463	0.963	0.27
Compound_821	CCCC(CCC1OC(C)CC(O1)(C)C)O	0.802	0.265	0.013	0.538	0.029	0.067	0.672	0.347	0.522	0.914	0.207
Compound_822	COc1cc(ccc1O)C1OCC(O1)C	0.348	0.219	0.668	0.678	0.5	0.13	0.656	0.326	0.375	0.756	0.44
Compound_823	CCCC=CC=Nc1ccccc1C(=O)OC	0.24	0.551	0.596	0.635	0.213	0.139	0.43	0.562	0.754	0.575	0.432
Compound_824	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC(CCCCCC)O	0.147	0.068	0.007	0.301	0.021	0.227	0.013	0.173	0.39	0.015	0.059
Compound_825	OCCN(c1nc(Nc2ccc(cc2)N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cccc3S(=O)(=O)[O-])nc(n1)Nc1ccc(cc1)N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])CCO	0.849	0.34	0.753	0.418	0.782	0.72	0.96	0.946	0.439	0.207	0.818
Compound_826	[O-]S(=O)(=O)c1cc(N=Nc2cc(N=Nc3ccc(cc3)N(=O)=O)c(cc2O)O)c2c(c1)cc(c(c2O)N=Nc1cc(cc(c1O)N(=O)=O)N(=O)=O)S(=O)(=O)[O-]	0.837	0.519	0.996	0.572	0.754	0.677	0.93	0.995	0.457	0.473	0.397
Compound_827	COc1ccc(cc1N=NC1C(=NN(C1=O)C(=N)N)C)C	0.373	0.26	0.875	0.61	0.116	0.473	0.002	0.443	0.402	0.08	0.221
Compound_828	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC(O)C	0.295	0.084	0.015	0.339	0.07	0.358	0.025	0.769	0.301	0.09	0.048
Compound_829	CCCC[Sn](O[Si](O[Si](O[Si](O[Si](O)(O)O)(O)O)(O)O)(O)O)(CCCC)CCCC	0.889	0.208	0.051	0.595	0.897	0.559	0.919	0.93	0.847	0.899	0.674
Compound_830	ClCCS(=O)(=O)c1cccc(c1)NC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.714	0.475	0.944	0.605	0.752	0.736	0.621	0.977	0.41	0.179	0.365
Compound_831	O=C(Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2)S(=O)(=O)[O-])Nc1cccc(c1)S(=O)(=O)CCSS(=O)(=O)[O-]	0.676	0.465	0.88	0.569	0.749	0.755	0.857	0.985	0.408	0.048	0.505
Compound_832	C=CCN1C(=S)SC(=CC=c2n(C)nnn2C)C1=O	0.357	0.4	0.556	0.69	0.116	0.722	0.055	0.997	0.478	0.595	0.358
Compound_833	CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNCCN	0.273	0.081	0.002	0.3	0.042	0.186	0.179	0.031	0.329	0.725	0.194
Compound_834	CCCCCC=CCC=CCCCCCCCC(=O)NCCNCCNCCNCCN	0.278	0.081	0.001	0.311	0.042	0.186	0.179	0.031	0.307	0.725	0.194
Compound_835	CCC=CCC(CC#CC(=O)O)O	0.802	0.157	0.02	0.22	0.377	0.768	0.983	0.688	0.464	0.866	0.278
Compound_836	CCC=CCC(CC=CC(=O)O)O	0.876	0.062	0.044	0.309	0.69	0.116	0.963	0.825	0.766	0.866	0.24
Compound_837	CCCCCCCCC(OC(=O)C)C=C	0.985	0.009	0.1	0.668	0.689	0.105	0.997	0.996	0.94	1.0	0.889
Compound_838	CCCCCC(CCC=O)C	0.972	0.023	0.255	0.461	0.056	0.197	0.993	0.599	0.58	1.0	0.936
Compound_839	CCC=CCC(OC(=O)C)C	0.823	0.025	0.135	0.575	0.477	0.029	0.993	0.978	0.89	1.0	0.88
Compound_840	CC(CC(OCc1ccccc1)OCc1ccccc1)CCC=C(C)C	0.656	0.583	0.414	0.613	0.153	0.919	0.993	0.906	0.48	0.998	0.819
Compound_841	CC(OC(=O)C1CCCCC1C(=O)[O-])COC(=O)C1CCCCC1C(=O)O	0.686	0.294	0.038	0.308	0.492	0.235	0.964	0.437	0.83	0.318	0.362
Compound_842	CCCCCCCCC=CCCCCCCCCN1CC(=O)N=C1N	0.373	0.347	0.189	0.584	0.058	0.409	0.076	0.689	0.676	0.171	0.269
Compound_843	O=C(NCc1ccccc1)CCCCCCCCCCN1CCCC1	0.182	0.316	0.022	0.134	0.001	0.492	0.827	0.006	0.341	0.04	0.032
Compound_844	CCOC(=O)C(C(=O)OCC)C(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)C(C(=O)OCC)C(=O)OCC)c(=O)n(c1=O)CCCCCCNC(=O)C(C(=O)OCC)C(=O)OCC	0.239	0.314	0.049	0.272	0.346	0.665	0.058	0.564	0.458	0.152	0.314
Compound_845	CCOC(=O)C(C(=O)NCC1(C)CC(NC(=O)C(C(=O)OCC)C(=O)C)CC(C1)(C)C)C(=O)C	0.069	0.4	0.226	0.317	0.08	0.473	0.005	0.137	0.365	0.062	0.114
Compound_846	CC=CCCCC(O)(C)C	0.801	0.125	0.084	0.553	0.224	0.025	0.537	0.764	0.562	0.375	0.461
Compound_847	CCC(=O)C1CC(=CCC1C)CCC=C(C)C	0.96	0.213	0.576	0.601	0.158	0.036	0.192	0.845	0.166	1.0	0.929
Compound_848	CCCCCCCCCCCC1N(CC[N+]1(CCO)CC(=O)O)CC(=O)O	0.217	0.406	0.011	0.187	0.242	0.182	0.139	0.114	0.343	0.02	0.368
Compound_849	CC(c1ccccc1C(OOC(C)(C)C)(C)C)C	0.699	0.201	0.136	0.537	0.112	0.102	0.927	0.096	0.542	0.986	0.771
Compound_850	CCCCN1CCCC1=C1SC(=S)N(C1=O)CC	0.477	0.542	0.038	0.24	0.099	0.559	0.281	0.218	0.452	0.996	0.552
Compound_851	CCCCCCCC1=NNC(=O)C1CCCCCC	0.243	0.39	0.579	0.414	0.052	0.152	0.837	0.114	0.381	0.173	0.337
Compound_852	CCCCC(C(=O)Nc1cc(O)c(cc1N)NC(=O)Nc1ccc(cc1)C#N)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.669	0.606	0.545	0.563	0.853	0.639	0.805	0.602	0.479	0.038	0.309
Compound_853	OC(CN1CCNC1=O)COCC=C	0.059	0.295	0.021	0.316	0.444	0.139	0.002	0.928	0.234	0.015	0.238
Compound_854	NC(=O)NCC(COCC=C)O	0.072	0.217	0.012	0.263	0.273	0.084	0.002	0.317	0.34	0.013	0.223
Compound_855	CCCCCCCCCCCCCCC(S(=O)(=O)O)C(=O)Nc1ccc2c(c1)[nH][nH]c2=O	0.486	0.518	0.317	0.486	0.338	0.567	0.269	0.45	0.422	0.073	0.345
Compound_856	CCCCCCCCC=CCCCCCCCC(=O)CCNC(=O)c1ccccc1C(=O)[O-]	0.491	0.423	0.275	0.302	0.008	0.198	0.024	0.245	0.452	0.443	0.125
Compound_857	[O-]C(=O)c1ccccc1NS(=O)(=O)c1ccccc1	0.186	0.266	0.138	0.269	0.205	0.652	0.463	0.389	0.428	0.255	0.308
Compound_858	CCCCCCCCCC[NH+]1CCN(C1)Cc1ccccc1	0.056	0.531	0.075	0.15	0.017	0.458	0.392	0.296	0.63	0.439	0.135
Compound_859	COC(=O)CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Cl)cc(cc1N(=O)=O)N(=O)=O)CC	0.639	0.746	0.184	0.536	0.688	0.552	0.396	0.867	0.467	0.857	0.527
Compound_860	Oc1ccc(c(c1)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O	0.775	0.371	1.0	0.674	0.759	0.689	0.921	0.977	0.44	0.098	0.25
Compound_861	Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	0.772	0.358	1.0	0.695	0.749	0.687	0.786	0.971	0.452	0.127	0.244
Compound_862	C=CCC(C(C(=O)[O-])(CC=C)CC=C)(C(=O)OCC(C)C)CC=C	0.79	0.031	0.02	0.504	0.56	0.063	0.955	0.995	0.527	0.998	0.957
Compound_863	Oc1c(N=Nc2ccccc2S(=O)(=O)[O-])c2ccc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.775	0.536	0.985	0.586	0.686	0.687	0.806	0.994	0.492	0.628	0.176
Compound_864	N#CCCNCC1(C)CC(NCCC#N)CC(C1)(C)C	0.167	0.229	0.016	0.237	0.143	0.142	0.013	0.21	0.476	0.021	0.186
Compound_865	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)O)nc(n2)N2CCOCC2)nc(n1)N1CCOCC1)CCO	0.905	0.458	0.661	0.326	0.791	0.653	0.971	0.772	0.413	0.318	0.863
Compound_866	BrCC(C(=O)Nc1ccc(c(c1)NC(=O)N)N=Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)Br	0.554	0.47	0.988	0.487	0.735	0.659	0.829	0.351	0.402	0.019	0.375
Compound_867	O=Cc1cccc(c1)N=NC1C(=NN(C1=O)c1cc(ccc1Cl)S(=O)(=O)[O-])C	0.557	0.513	0.946	0.564	0.61	0.679	0.784	0.942	0.407	0.741	0.252
Compound_868	Clc1ccccc1Sc1ccccc1[S+](c1ccccc1Cl)c1ccccc1	0.45	0.398	0.829	0.698	0.915	0.654	0.984	0.761	0.865	1.0	0.92
Compound_869	c1ccc(cc1)Sc1ccccc1[S+](c1ccccc1)c1ccccc1	0.589	0.445	0.88	0.591	0.972	0.659	0.996	0.668	0.867	0.999	0.935
Compound_870	CC1COCCOCCOCCOCCO1	0.745	0.154	0.303	0.543	0.141	0.111	0.993	0.274	0.672	0.996	0.809
Compound_871	CCC(C(=O)Cl)CCCCCC(=O)Cl	0.992	0.051	0.272	0.664	0.238	0.095	0.996	0.997	0.331	0.999	0.989
Compound_872	CCCCC(COC(=O)c1ccc(cc1C(=O)O)C(=O)O)CC	0.803	0.183	0.408	0.35	0.145	0.212	0.901	0.076	0.598	0.719	0.811
Compound_873	OC(CN(CCN=C(CC(C)C)C)CCN=C(CC(C)C)C)COc1ccccc1	0.028	0.4	0.603	0.277	0.104	0.121	0.018	0.328	0.177	0.037	0.056
Compound_874	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)Nc1ccccc1Cl)CCC(C)C	0.308	0.599	0.925	0.52	0.849	0.659	0.997	0.917	0.418	0.848	0.733
Compound_875	O=C1OC2(c3c1cccc3)c1cc(C)c(c(c1Oc1c2cc(C)c(c1I)O)I)O	0.582	0.413	0.943	0.611	0.941	0.649	0.99	0.289	0.408	0.796	0.828
Compound_876	CC=CC(=O)c1cc(ccc1C)C(C)(C)C	0.69	0.16	0.924	0.56	0.05	0.192	0.159	0.91	0.923	0.999	0.787
Compound_877	CC=CC(=O)C1=C(C)CC2C(C1)C2(C)C	0.988	0.282	0.266	0.589	0.469	0.155	0.059	0.885	0.614	1.0	0.818
Compound_878	CCn1c(O)c(N=Nc2cc(Nc3nc(Nc4ccc(c(c4)S(=O)(=O)O)C=Cc4ccc(cc4S(=O)(=O)O)Nc4nc(Cl)nc(n4)Nc4cc(N=Nc5c(C)c(C(=O)N)c(=O)n(c5O)CC)c(cc4S(=O)(=O)O)S(=O)(=O)O)nc(n3)Cl)c(cc2S(=O)(=O)O)S(=O)(=O)O)c(c(c1=O)C(=O)N)C	0.681	0.488	0.995	0.406	0.732	0.652	0.916	0.089	0.427	0.198	0.518
Compound_879	CCCCCCCCCCCCOCC(C[N+](CCOC(=O)C(=C)C)(C)C)O	0.211	0.226	0.001	0.765	0.413	0.231	0.082	0.309	0.454	0.07	0.385
Compound_880	CCCCCCCC(COC(=O)C=C)C	1.0	0.013	0.178	0.743	0.774	0.275	0.996	0.998	0.947	1.0	0.93
Compound_881	CCCCCCCCCC(COC(=O)C=C)C	1.0	0.013	0.178	0.743	0.774	0.275	0.996	0.998	0.964	1.0	0.93
Compound_882	CCCCCCCCCCCCC(COC(=O)C=C)C	1.0	0.013	0.178	0.743	0.819	0.586	0.999	0.998	0.964	1.0	0.93
Compound_883	OCC(C(C(C(C(=O)N(CC)CC)O)O)O)O	0.07	0.139	0.037	0.558	0.023	0.153	0.004	0.009	0.121	0.019	0.05
Compound_884	OCC1CCC2=C(C1)C(C)(C)CCC2	0.948	0.463	0.167	0.579	0.517	0.554	0.398	0.535	0.434	0.416	0.434
Compound_885	CCCCCCC1=CC(=O)CCC1C(=O)OCC	0.961	0.52	0.889	0.788	0.024	0.019	0.957	0.863	0.315	0.999	0.835
Compound_886	Oc1cccc2c1ccc(c2)S(=O)(=O)[O-]	0.911	0.526	0.939	0.566	0.708	0.517	0.569	0.991	0.47	0.895	0.297
Compound_887	CC[N+](CC[N+](CCOC(=O)C(=C)C)(C)C)(CC)C	0.097	0.261	0.025	0.663	0.248	0.023	0.004	0.171	0.453	0.347	0.464
Compound_888	CCCCCCCCCCCCCCCCCC(=O)N(CCN(CC(=O)O)CC(=O)[O-])CCO	0.19	0.085	0.166	0.254	0.062	0.197	0.05	0.207	0.24	0.082	0.386
Compound_889	CC[N+](CC(OC(=O)C=C)C)(CC)C	0.114	0.151	0.08	0.564	0.612	0.089	0.115	0.954	0.405	0.14	0.235
Compound_890	CCCCC(Cc1ccc2c(c1O)nccc2)CC	0.591	0.616	0.329	0.526	0.223	0.573	0.173	0.871	0.767	0.982	0.926
Compound_891	COC(OCC#C)(C)C	0.767	0.129	0.29	0.483	0.067	0.148	0.996	0.425	0.667	0.909	0.671
Compound_892	OC(=O)CCCCC(=O)OCC1CCCO1	0.523	0.183	0.027	0.342	0.253	0.113	0.225	0.203	0.292	0.668	0.34
Compound_893	Clc1ccc(c(c1)Cl)C1(OCC(O1)COC(=O)c1ccccc1)Cn1cncc1	0.211	0.682	0.974	0.869	0.886	0.855	0.035	0.529	0.417	0.994	0.821
Compound_894	CCC=CCCOC(=O)C1CCCC1=O	0.689	0.363	0.223	0.643	0.444	0.157	0.783	0.79	0.281	0.998	0.869
Compound_895	CCCCCCCCCC(CC(OCC)OC)OC	0.97	0.05	0.163	0.477	0.064	0.189	0.999	0.874	0.59	0.983	0.882
Compound_896	CCOC=CCCCC=CCC	0.845	0.057	0.4	0.52	0.239	0.062	0.99	0.79	0.613	1.0	0.907
Compound_897	CCCCCC1=CCC(C(=O)O1)C(=O)O	0.801	0.318	0.057	0.364	0.415	0.102	0.587	0.929	0.263	0.961	0.227
Compound_898	Clc1ccccc1OS(=O)(=O)c1ccccc1N(=O)=O	0.907	0.587	0.877	0.733	0.795	0.585	0.807	0.994	0.42	0.974	0.527
Compound_899	N#Cc1cc(cc(c1N=Nc1ccc(cc1C)N(CC)CC)Br)N(=O)=O	0.941	0.67	0.983	0.768	0.656	0.652	0.982	0.976	0.688	0.995	0.871
Compound_900	CCN(c1ccc(c(c1)C)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CC	0.909	0.686	0.966	0.735	0.63	0.653	0.982	0.971	0.71	0.996	0.815
Compound_901	Oc1ccc(cc1)N=Nc1ccc(c(c1)C)N=Nc1ccc(cc1)S(=O)(=O)N(C)C	0.467	0.529	0.931	0.556	0.782	0.662	0.282	0.074	0.348	0.892	0.467
Compound_902	O=C=NC1CCC(CC1)CC1CCCC(C1C)N=C=O	0.947	0.408	0.209	0.477	0.236	0.626	0.6	0.531	0.682	0.949	0.421
Compound_903	CCOC(=O)C1OC1c1ccc(cc1)C(C)C	0.484	0.177	0.854	0.599	0.232	0.107	0.561	0.703	0.284	0.46	0.509
Compound_904	CC(=O)SC(C1CC=C(C(=O)C1)C)(C)C	0.936	0.426	0.371	0.618	0.5	0.06	0.409	0.959	0.355	0.999	0.961
Compound_905	O=C1CCC(CC1C)C1CCCC1	0.979	0.239	0.157	0.426	0.075	0.04	0.238	0.127	0.331	0.982	0.493
Compound_906	COc1cc(NC(=O)C)c(cc1C(=O)O)S(=O)(=O)CC	0.117	0.371	0.057	0.309	0.494	0.395	0.414	0.008	0.393	0.349	0.159
Compound_907	CCCCCCCCCCCCCCCC[N+](CCC[Si](OCC)(OCC)OCC)(C)C	0.869	0.455	0.122	0.647	0.052	0.238	0.964	0.29	0.727	0.02	0.334
Compound_908	CC(CC(C)(C)C)CCON=O	0.824	0.101	0.172	0.393	0.103	0.145	0.899	0.056	0.542	0.061	0.77
Compound_909	CCCCOC(=O)c1ccc(cc1)C(C)(C)C	0.64	0.179	0.88	0.635	0.172	0.467	0.931	0.106	0.633	0.24	0.379
Compound_910	CC(CC(=NCCCCC(C(N=C(CC(C)C)C)(C)C)C)C)C	0.665	0.152	0.25	0.445	0.041	0.386	0.891	0.825	0.685	0.221	0.46
Compound_911	O=CCC1=CC=C(CC1)C(C)C	0.964	0.248	0.821	0.606	0.136	0.302	0.967	0.967	0.649	0.994	0.868
Compound_912	O=C(C(C)C)OC1C=CC2C1C1CCC2C1	0.981	0.431	0.086	0.524	0.869	0.131	0.546	0.957	0.296	0.987	0.185
Compound_913	NCC1OC(=O)CCC(=O)OC(c2ccc1cc2)CN	0.107	0.414	0.077	0.401	0.024	0.025	0.01	0.071	0.511	0.015	0.252
Compound_914	CCCCCC(=O)Oc1ccccc1OC(=O)CCCCC	0.706	0.291	0.471	0.576	0.369	0.016	0.969	0.856	0.18	0.89	0.599
Compound_915	c1ccc(cc1)CC(OCCc1ccccc1)OCCc1ccccc1	0.423	0.617	0.721	0.568	0.624	0.972	0.998	0.555	0.872	0.992	0.848
Compound_916	CCCCCCCCP(=O)(OCC(CCCC)CC)O	0.638	0.099	0.055	0.383	0.579	0.571	0.999	0.015	0.758	0.847	0.382
Compound_917	NCCNCCNCCNC(=O)CCCCCCCC=CCC=CCC=CCC	0.3	0.061	0.001	0.286	0.042	0.186	0.179	0.029	0.294	0.529	0.191
Compound_918	CCCCCC1CC(=CC(O1)C)C	0.985	0.233	0.138	0.595	0.285	0.241	0.909	0.78	0.711	0.998	0.868
Compound_919	COc1ccc(cc1N=Nc1cc(N)cc(c1)N)N=Nc1ccc(cc1N)N	0.883	0.74	0.994	0.68	0.697	0.819	0.567	0.932	0.814	0.968	0.915
Compound_920	CC(COC(=O)C=CC(=O)NCCN1CCNC1=O)O	0.216	0.307	0.018	0.445	0.473	0.231	0.006	0.952	0.489	0.264	0.108
Compound_921	Cc1ccc(c(c1)C)n1c(=O)c2cc(c(c3c2c(c1=O)ccc3)N)S(=O)(=O)O	0.652	0.619	0.945	0.398	0.821	0.658	0.928	0.549	0.451	0.002	0.421
Compound_922	COc1ccc(cc1N=Nc1c(O)c2c(cc1S(=O)(=O)[O-])cc(c(c2N)N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)CCOS(=O)(=O)[O-]	0.603	0.541	0.895	0.492	0.731	0.68	0.87	0.922	0.405	0.329	0.284
Compound_923	CC(CC(C(OC(=O)C(C)C)O)(C)C)C	0.721	0.006	0.272	0.405	0.092	0.134	0.849	0.966	0.141	0.109	0.305
Compound_924	[O-]S(=O)(=O)C1(C)CC=Cc2c1cccc2	0.735	0.549	0.49	0.562	0.042	0.187	0.942	0.734	0.399	0.996	0.139
Compound_925	C=CCOCC(COS(=O)(=O)[O-])O	0.851	0.106	0.025	0.355	0.368	0.531	0.11	0.83	0.149	0.841	0.411
Compound_926	CCCCCCCCCCCCCC(S(=O)(=O)[O-])O	0.752	0.058	0.107	0.408	0.057	0.138	0.532	0.868	0.395	0.817	0.267
Compound_927	CCCCCCCCC=CCCCCCCCC(=O)NCCC[N+](CC(CS(=O)(=O)[O-])O)(C)C	0.294	0.295	0.001	0.318	0.041	0.426	0.012	0.782	0.402	0.454	0.445
Compound_928	COC1(C)C(=CC2C1C1CCC2C1)C	0.988	0.545	0.096	0.565	0.711	0.123	0.459	0.862	0.46	0.994	0.951
Compound_929	O=C=NC1CCC(CC1)Cc1cc(C)ccc1N=C=O	0.683	0.467	0.82	0.588	0.648	0.915	0.895	0.483	0.76	0.925	0.458
Compound_930	O=C1CCC(N1)C(=O)OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.666	0.95	0.523	0.901	0.329	0.882	0.396	0.028	0.402	0.644	0.053
Compound_931	Nc1ccc(c(c1)O)N=Nc1ccc(cc1)NC(=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.844	0.504	0.998	0.688	0.733	0.693	0.944	0.972	0.425	0.063	0.201
Compound_932	OCCNc1nc(nc(n1)NCCO)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]	0.844	0.488	0.999	0.467	0.757	0.673	0.286	0.673	0.426	0.022	0.631
Compound_933	CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CCOC(=O)CCCCCCCC(=O)OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CC	0.928	0.598	0.975	0.754	0.937	0.746	0.965	0.946	0.431	0.879	0.817
Compound_934	NCCNCCNCCNCCNC(=O)CCCCCCCC=CCC=CCC=CCC	0.3	0.061	0.001	0.286	0.042	0.186	0.179	0.029	0.294	0.529	0.191
Compound_935	CCOC(=O)CCC1CCCCC1O	0.654	0.317	0.132	0.653	0.194	0.036	0.953	0.401	0.179	0.511	0.054
Compound_936	CCCC=CCCC(OCC)OCC	0.822	0.086	0.504	0.628	0.198	0.127	0.998	0.969	0.466	1.0	0.926
Compound_937	CCOc1cc(N=Nc2ccc(c(c2)S(=O)(=O)O)Cl)c(cc1NC(=O)Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)C	0.568	0.454	0.985	0.587	0.735	0.652	0.873	0.783	0.427	0.624	0.37
Compound_938	CC(=O)Nc1ccc(c(c1)C(=O)O)N=NC(C(=O)Nc1ccc(cc1C)c1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1C(=O)O)NC(=O)C)C(=O)C	0.494	0.729	0.493	0.538	0.863	0.834	0.702	0.467	0.418	0.92	0.321
Compound_939	CCCCCCCCCCCCCCCOCC1CO1	0.982	0.218	0.15	0.705	0.452	0.395	0.998	0.929	0.95	0.999	0.916
Compound_940	CCN(c1ccc(cc1)N=NC1=N[NH+](C(N1C)c1ccccc1)Cc1ccccc1)CC	0.491	0.72	0.199	0.531	0.596	0.945	0.312	0.108	0.413	0.749	0.458
Compound_941	CCCCCCCCCC=CCC1OC1	0.99	0.218	0.266	0.641	0.673	0.125	0.991	0.955	0.991	1.0	0.968
Compound_942	Oc1cc(O)c(cc1N=Nc1ccc(cc1)NC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1O	0.682	0.299	0.983	0.734	0.764	0.662	0.74	0.565	0.511	0.142	0.224
Compound_943	CC(=CC1OCCS1)CCC=C(C)C	0.644	0.373	0.733	0.557	0.473	0.216	0.945	0.96	0.68	0.967	0.949
Compound_944	CC1CC2C(C1(C)O)C1CC2CC1	0.917	0.731	0.232	0.476	0.597	0.706	0.429	0.262	0.291	0.929	0.612
Compound_945	O=C1C2C3CCC(C2CC1(C)C)C3	0.979	0.541	0.18	0.42	0.404	0.713	0.216	0.079	0.219	0.998	0.463
Compound_946	CCCCCCC(C=C)Cl	0.998	0.144	0.401	0.744	0.812	0.179	0.997	0.991	0.882	1.0	0.936
Compound_947	O=C=NC1CCC(CC1)CC1CCC(C(C1)C)N=C=O	0.947	0.418	0.317	0.495	0.24	0.794	0.662	0.464	0.534	0.938	0.366
Compound_948	CCCCCCC(SCc1ccco1)SCc1ccco1	0.606	0.515	0.169	0.502	0.552	0.756	0.996	0.982	0.477	0.998	0.975
Compound_949	CC(CCCC(C)C)CCOC(=O)C(=O)OCCC(CCCC(C)C)C	0.918	0.0	0.679	0.612	0.065	0.16	0.998	0.281	0.141	0.984	0.823
Compound_950	CC(=O)Oc1cc(OC(=O)C)c2c(c1)OC(=C(C2OC(=O)C)OC1C([O-])OC(C(C1O)O)COC1OC(C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C	0.711	0.609	0.656	0.582	0.96	0.649	0.184	0.221	0.597	0.093	0.993
Compound_951	CCCCCCCCCCCCCCCCOc1ccc(cc1S(=O)(=O)[O-])C(=O)C	0.825	0.558	0.432	0.458	0.21	0.628	0.937	0.988	0.448	0.819	0.225
Compound_952	C=CCC1CC2CC1C1C2CC(=O)C(C1)C	0.982	0.594	0.106	0.587	0.458	0.098	0.067	0.938	0.165	1.0	0.709
Compound_953	CCNC(=S)N(C(=S)SCCCS(=O)(=O)[O-])CC	0.075	0.125	0.212	0.424	0.281	0.27	0.001	0.325	0.371	0.185	0.368
Compound_954	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)O)(CC(=O)O)O	0.497	0.174	0.031	0.376	0.206	0.22	0.995	0.428	0.644	0.198	0.5
Compound_955	CCCCOC(COC(COC(COC(CO)C)C)C)C	0.66	0.115	0.05	0.561	0.183	0.469	0.741	0.403	0.497	0.769	0.76
Compound_956	OCCN1CCN(CC1)C1Cc2ccc(cc2Sc2c1cc(cc2)C(C)C)F	0.132	0.477	0.702	0.232	0.617	0.357	0.004	0.146	0.132	0.046	0.165
Compound_957	COC(=O)CCCC(=O)OCCS[Sn](SCCOC(=O)CCCC(=O)OC)(SCCOC(=O)CCCC(=O)OC)C	0.618	0.059	0.395	0.688	0.938	0.944	0.995	0.7	0.453	0.985	0.72
Compound_958	CCCC[Sn](OC(=O)CCC(=O)OCCN(C)C)(OC(=O)CCC(=O)OCCN(C)C)CCCC	0.678	0.155	0.003	0.185	0.847	0.844	0.803	0.08	0.446	0.088	0.686
Compound_959	O=C1CCCCCCCCCCC=CCCCO1	0.958	0.174	0.467	0.736	0.528	0.106	0.999	0.975	0.243	0.998	0.828
Compound_960	Cc1cc(ccc1N=Nc1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc(c(c1)C(=O)O)O	0.379	0.424	0.996	0.628	0.882	0.68	0.99	0.985	0.439	0.073	0.224
Compound_961	CC1CCOC(O1)C1C2CCC(C1C)C2	0.944	0.477	0.129	0.496	0.179	0.138	0.694	0.963	0.46	0.247	0.609
Compound_962	CC(=O)OC1CC(C)(C)CC2(C1CC2)C	0.943	0.423	0.092	0.491	0.621	0.587	0.296	0.835	0.461	0.997	0.358
Compound_963	CC(=CC1CC2CC1C=C2)COC(=O)C	0.959	0.398	0.199	0.725	0.817	0.19	0.835	0.997	0.527	0.998	0.775
Compound_964	O=C(Cc1ccccc1)OC(C=CC1=C(C)CCCC1(C)C)C	0.89	0.53	0.816	0.638	0.374	0.588	0.753	0.979	0.568	0.997	0.666
Compound_965	CCCC[Sn](SCCOC(=O)CCCC(=O)OC)(SCCOC(=O)CCCC(=O)OC)SCCOC(=O)CCCC(=O)OC	0.662	0.059	0.259	0.716	0.938	0.944	0.995	0.848	0.477	0.992	0.711
Compound_966	CCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC	0.762	0.01	0.145	0.726	0.759	0.745	0.998	0.91	0.425	0.948	0.946
Compound_967	CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC	0.416	0.639	0.599	0.65	0.026	0.897	0.917	0.484	0.94	0.34	0.099
Compound_968	COc1cc(N)c(cc1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1cccc(c1)S(=O)(=O)[O-])OC	0.768	0.555	1.001	0.547	0.716	0.69	0.852	0.979	0.457	0.42	0.182
Compound_969	COc1cc(N=Nc2ccc(c3c2cc(cc3)S(=O)(=O)[O-])N=Nc2cccc(c2)S(=O)(=O)[O-])c(cc1N=Nc1c(O)cc(c2c1ccc(c2)NC(=O)c1ccc(cc1)N)S(=O)(=O)[O-])OC	0.724	0.555	0.999	0.668	0.739	0.692	0.96	0.96	0.435	0.077	0.187
Compound_970	CC(COC(C=C(CCC=C(C)C)C)OCC(O)C)O	0.594	0.137	0.301	0.507	0.304	0.462	0.546	0.858	0.255	0.923	0.713
Compound_971	ClCCCC(CNC(=O)c1cc(cc2c1OCCO2)S(=O)(=O)NC)Cl	0.319	0.478	0.093	0.271	0.162	0.593	0.066	0.849	0.144	0.132	0.286
Compound_972	CCC(c1ccc(cc1)SN1Cc2c(C1=O)cccc2)C(=O)[O-]	0.178	0.553	0.125	0.414	0.322	0.591	0.973	0.183	0.578	0.822	0.605
Compound_973	CC=C(C(=O)OCCCC(C)C)C	0.953	0.001	0.876	0.766	0.443	0.032	0.975	0.996	0.521	0.957	0.926
Compound_974	CC(=CC(c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2)CCC=C(C)C	0.453	0.702	0.975	0.415	0.47	0.717	0.99	0.668	0.858	0.787	0.936
Compound_975	CCOC(=O)C(C1CC(CCC1=O)C(C)(C)C)C	0.868	0.328	0.317	0.514	0.194	0.071	0.783	0.183	0.503	0.967	0.721
Compound_976	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCC(=O)N)CCN(CCC(=O)N)CCC(=O)N	0.105	0.109	0.001	0.082	0.013	0.193	0.056	0.029	0.377	0.036	0.405
Compound_977	CCOc1ccc(cc1C)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-]	0.779	0.63	0.986	0.542	0.758	0.789	0.674	0.974	0.454	0.459	0.245
Compound_978	CC(=O)C1(C)CC=CC(C1)(C)C	0.934	0.122	0.373	0.608	0.248	0.06	0.56	0.372	0.705	0.999	0.593
Compound_979	CCCC(C(Cc1cccc(c1)Oc1ccccc1)C)C(CCC)C	0.861	0.554	0.56	0.59	0.636	0.56	0.988	0.706	0.524	0.999	0.939
Compound_980	COc1ccc2c(c1)c(NCCCNCCCNCCC[n+]1c3cc(N)ccc3c3c(c1c1ccccc1)cc(cc3)N)c1c(n2)cc(cc1)Cl	0.324	0.543	0.659	0.537	0.943	0.842	0.677	0.685	0.665	0.135	0.87
Compound_981	CCC(COC(=O)c1ccccc1C(=O)OCC(CC)C)C	0.882	0.098	0.265	0.519	0.103	0.048	0.988	0.011	0.593	0.84	0.57
Compound_982	CCCCCCCCNCCCNC(=O)C(C(C(C(CO)O)O)O)O	0.058	0.248	0.001	0.243	0.026	0.162	0.006	0.006	0.291	0.029	0.048
Compound_983	COC(=O)CCNc1cccc(c1)NC(=O)C	0.505	0.418	0.699	0.524	0.079	0.05	0.001	0.248	0.378	0.001	0.113
Compound_984	CCN(c1cc(ccc1OC)NC(=O)C)CCC(=O)OC	0.205	0.403	0.123	0.533	0.085	0.104	0.014	0.57	0.48	0.01	0.109
Compound_985	CC(CCC=C(C)C)CCOC(=O)COc1ccccc1	0.598	0.391	0.771	0.754	0.14	0.037	0.932	0.99	0.587	0.998	0.443
Compound_986	CCCCCCCCCCCCCC(=O)OCC(CC)C	0.903	0.012	0.122	0.666	0.083	0.055	0.999	0.574	0.28	0.997	0.905
Compound_987	CCC(COC(=O)CCCCCCCCC(=O)OCC(CC)C)C	0.903	0.005	0.122	0.634	0.083	0.06	0.997	0.564	0.161	0.997	0.913
Compound_988	COc1ccc2c(c1O)c1cc(OC)ccc1CCN(C(C2)CCc1ccccc1)C	0.204	0.737	0.28	0.243	0.468	0.555	0.006	0.469	0.185	0.06	0.279
Compound_989	CCC(=O)OCCS(=O)(=O)c1ccc(c(c1)N1N=C(C(C1=O)N=Nc1ccccc1N(=O)=O)C)OC	0.572	0.607	0.92	0.678	0.591	0.637	0.013	0.482	0.408	0.976	0.46
Compound_990	Nc1cccc(c1)C(=O)Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1C(=O)O)N=Nc1ccccc1	0.666	0.425	0.995	0.62	0.812	0.676	0.685	0.686	0.439	0.064	0.332
Compound_991	CCCCCCCCCc1nnc([nH]1)N	0.431	0.462	0.471	0.461	0.165	0.676	0.113	0.166	0.988	0.372	0.237
Compound_992	Clc1nc(nc(n1)Cl)Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])N=Nc1cc(C)c(cc1C)N=Nc1cc(ccc1S(=O)(=O)[O-])S(=O)(=O)[O-]	0.809	0.492	1.0	0.594	0.733	0.631	0.476	0.988	0.511	0.559	0.349
Compound_993	COc1cc(N=Nc2cc3c(c(c2)S(=O)(=O)[O-])cc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])c(cc1Nc1nc(Cl)nc(n1)Cl)C	0.682	0.523	1.0	0.527	0.68	0.675	0.908	0.272	0.511	0.568	0.426
Compound_994	CCCN(C(=O)C1CCC(=O)N1C(=O)c1ccc(cc1)Cl)CCC	0.103	0.621	0.586	0.557	0.116	0.342	0.055	0.33	0.24	0.488	0.162
Compound_995	CCOC(=O)C(Oc1ccc(cc1)C(C)(C)C)C	0.129	0.19	0.889	0.696	0.254	0.282	0.621	0.881	0.649	0.269	0.108
Compound_996	CCCCCCCCCCCCCCCC(=O)OCC(CC)C	0.903	0.012	0.122	0.666	0.083	0.055	0.999	0.574	0.28	0.997	0.905
Compound_997	BrCCc1ccccc1C(F)(F)F	0.83	0.205	0.851	0.678	0.411	0.255	0.994	0.831	0.342	0.999	0.825
Compound_998	OCCc1ccccc1C(F)(F)F	0.186	0.218	0.957	0.652	0.157	0.055	0.991	0.766	0.107	0.762	0.691
Compound_999	CCCCCCCCCCCCCCCCCC1N(C)CC[NH+]1CCN	0.046	0.527	0.005	0.175	0.065	0.304	0.235	0.263	0.391	0.479	0.278
Compound_1000	CCCCCCCCCCCCCCCC1N(C)CC[NH+]1CCN	0.046	0.527	0.005	0.175	0.065	0.304	0.235	0.263	0.391	0.479	0.278