pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.25	IUPAC digitized pKa	0	-1	Cc1nc(C(=O)O)c(C(=O)O)[nH]1	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1
4.54	Datawarrior	0	-1	Cc1nc(C(=O)O)c(C(=O)O)[nH]1	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1
4.53999996185303	QSARToolbox	0	-1	Cc1nc(C(=O)O)c(C(=O)O)[nH]1	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1
8.28	IUPAC digitized pKa	-1	-2	Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1,Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1	Cc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1,Cc1nc(C(=O)[O-])c(C(=O)O)[n-]1,Cc1nc(C(=O)O)c(C(=O)[O-])[n-]1	mol6662	Cc1nc(C(=O)O)c(C(=O)O)[nH]1