pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-3.61	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.34	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.3	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-2.73	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.24	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.02	IUPAC digitized pKa	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.32	OCHEM	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.60999989509583	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.33999991416931	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.29999995231628	QSARToolbox	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]
-3.353333333	AttenGpKa training set	1	0	[NH3+]c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	mol3339	Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-]