pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.31	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
11.2	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.84	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.58	Datawarrior	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
10.8	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc2[nH]cnc2c1	O=[N+]([O-])c1ccc2[n-]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.48	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.61	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
4.0	IUPAC digitized pKa	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.77	Datawarrior	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
4.17	Organic Oxygen Acids and Nitrogen Bases	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
4.4	OCHEM	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.9300000667572	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1
3.60999989509583	QSARToolbox	1	0	O=[N+]([O-])c1ccc2[nH]c[nH+]c2c1	O=[N+]([O-])c1ccc2[nH]cnc2c1	mol4535	O=[N+]([O-])c1ccc2[nH]cnc2c1