pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
-3.96	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.44	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.04	IUPAC digitized pKa	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.505	OCHEM	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-3.96000003814697	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.57000017166138	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.44000005722046	QSARToolbox	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
-4.243333333	AttenGpKa training set	1	0	Cc1cc([N+](=O)[O-])c([NH3+])c([N+](=O)[O-])c1	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1	mol3366	Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1