pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.848	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.85	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.84999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.90000009536743	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.84800004959106	QSARToolbox	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1
3.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1	O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1	mol781	O=[N+]([O-])c1cc(-c2ccccc2)c(O)c([N+](=O)[O-])c1