pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.52	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	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
4.51999998092651	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	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
4.19999980926514	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	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
4.2	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	mol447	O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1