pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.8	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.67	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.53	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.36	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.28	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.62	IUPAC digitized pKa	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]
3.665	AttenGpKa training set	0	-1	O=[N+]([O-])C(Cl)[N+](=O)[O-]	O=[N+]([O-])[C-](Cl)[N+](=O)[O-]	mol8918	O=[N+]([O-])C(Cl)[N+](=O)[O-]