pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-2.55	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-3.2	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-2.98	Datawarrior	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-2.54999995231628	QSARToolbox	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
-3.27	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cc([N+](=O)[O-])cc1Cl	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	mol3340	Nc1c(Cl)cc([N+](=O)[O-])cc1Cl