pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.156	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.14	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.151	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.16	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.98	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.02	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.89	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.96	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.72	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.501	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.425	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.35	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.281	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.216	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.101	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.046	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.001	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.958	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.914	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.875	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.839	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.13	Datawarrior	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.0	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.1300001	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.08	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.145	OCHEM	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.9	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
6.87	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.1	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.62	Baltruschat ChEMBL	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.28999996185303	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.15000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.1399998664856	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1
7.185	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(O)cc1	O=[N+]([O-])c1ccc([O-])cc1	mol2479	O=[N+]([O-])c1ccc(O)cc1