pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.81	IUPAC digitized pKa	0	-1	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
2.80999994277954	QSARToolbox	0	-1	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
1.72	IUPAC digitized pKa	1	0	Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)O	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
1.72000002861023	QSARToolbox	1	0	Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)O	Cc1nc(C)c(C(=O)O)cc1C(=O)O,Cc1[nH+]c(C)c(C(=O)O)cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
6.16	IUPAC digitized pKa	-1	-2	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
6.2	OCHEM	-1	-2	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O
6.15999984741211	QSARToolbox	-1	-2	Cc1[nH+]c(C)c(C(=O)[O-])cc1C(=O)[O-],Cc1nc(C)c(C(=O)O)cc1C(=O)[O-]	Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]	mol6422	Cc1nc(C)c(C(=O)O)cc1C(=O)O