pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-1.02	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.03	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.11	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-0.46	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.01	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-0.98	IUPAC digitized pKa	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-0.88	Datawarrior	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.1	OCHEM	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.06	OCHEM	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.20000004768372	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.11000001430511	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-1.60000002384186	QSARToolbox	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]
-0.97	AttenGpKa training set	1	0	[NH3+]c1ccc(Cl)cc1[N+](=O)[O-]	Nc1ccc(Cl)cc1[N+](=O)[O-]	mol1003	Nc1ccc(Cl)cc1[N+](=O)[O-]