pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.3	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.21	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.13	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.28	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.38	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.06	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
4.91	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.25	IUPAC digitized pKa	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.2800002	OCHEM	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]
5.24	AttenGpKa training set	0	-1	CC([N+](=O)[O-])[N+](=O)[O-]	C[C-]([N+](=O)[O-])[N+](=O)[O-]	mol8948	CC([N+](=O)[O-])[N+](=O)[O-]