pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.06	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
1.74	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
0.9	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
4.227	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
4.86	IUPAC digitized pKa	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
4.5435	AttenGpKa training set	-1	-2	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1[O-]	O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1[O-]	mol9612	O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O