pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.55	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.39	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.21	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.08	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
6.75	IUPAC digitized pKa	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.2	Datawarrior	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]
5.1999998	OCHEM	0	-1	CCCC([N+](=O)[O-])[N+](=O)[O-]	CCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol9228	CCCC([N+](=O)[O-])[N+](=O)[O-]