pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.16	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH+]cncc2c1,O=[N+]([O-])c1ccc2nc[nH+]cc2c1	O=[N+]([O-])c1ccc2ncncc2c1	mol4648	O=[N+]([O-])c1ccc2ncncc2c1
4.15999984741211	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH+]cncc2c1,O=[N+]([O-])c1ccc2nc[nH+]cc2c1	O=[N+]([O-])c1ccc2ncncc2c1	mol4648	O=[N+]([O-])c1ccc2ncncc2c1
4.18	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH+]cncc2c1,O=[N+]([O-])c1ccc2nc[nH+]cc2c1	O=[N+]([O-])c1ccc2ncncc2c1	mol4648	O=[N+]([O-])c1ccc2ncncc2c1