pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-1.52	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.48	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.54	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.5	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.45	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.6	IUPAC digitized pKa	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.51999998092651	QSARToolbox	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]
-1.51	AttenGpKa training set	1	0	[NH3+]c1cc(Cl)ccc1[N+](=O)[O-]	Nc1cc(Cl)ccc1[N+](=O)[O-]	mol1005	Nc1cc(Cl)ccc1[N+](=O)[O-]