pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	IUPAC digitized pKa	0	-1	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9449	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]
5.4000001	OCHEM	0	-1	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9449	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]
5.36	AttenGpKa training set	0	-1	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]	CC(C)C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9449	CC(C)CC([N+](=O)[O-])[N+](=O)[O-]