pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.7	IUPAC digitized pKa	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.31	Organic Oxygen Acids and Nitrogen Bases	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.4	OCHEM	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.2	OCHEM	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.40000009536743	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.34000015258789	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.19999980926514	QSARToolbox	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
4.453333333	AttenGpKa training set	0	-1	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	mol739	Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O