pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.59	IUPAC digitized pKa	0	-1	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol11371	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
3.5	QSARToolbox	0	-1	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol11371	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
1.593	AttenGpKa training set	0	-1	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	mol11371	CC(C)(C)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]