pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.69	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]ncc2c1	O=[N+]([O-])c1ccc2[n-]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
0.13	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
0.129999995231628	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1
-0.96	AttenGpKa training set	1	0	O=[N+]([O-])c1ccc2[nH][nH+]cc2c1	O=[N+]([O-])c1ccc2[nH]ncc2c1	mol10056	O=[N+]([O-])c1ccc2[nH]ncc2c1