pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.45	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.54	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.39	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.2	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.04	IUPAC digitized pKa	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.34	OCHEM	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]
5.4499998	OCHEM	0	-1	CCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9450	CCCCC([N+](=O)[O-])[N+](=O)[O-]