pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.86	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.71	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.65	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.55	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.4	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
4.73	IUPAC digitized pKa	0	-1	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]	CC(=O)CC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9419	CC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]