pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
0.81	IUPAC digitized pKa	0	-1	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10091	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
0.905	OCHEM	0	-1	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10091	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.0	AttenGpKa training set	0	-1	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol10091	Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]