pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.55	IUPAC digitized pKa	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.48	IUPAC digitized pKa	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.36	IUPAC digitized pKa	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.24	IUPAC digitized pKa	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
3.6	OCHEM	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]
5.45	AttenGpKa training set	0	-1	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]	CCCCCCCCC[C-]([N+](=O)[O-])[N+](=O)[O-]	mol11430	CCCCCCCCCC([N+](=O)[O-])[N+](=O)[O-]