pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.3000001907349	QSARToolbox	0	-1	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	Nc1c2ccccc2nc2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.57	IUPAC digitized pKa	1	0	Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.61	Datawarrior	1	0	Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.6100001	OCHEM	1	0	Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.785	OCHEM	1	0	Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.6100001335144	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
5.57000017166138	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
6.0	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12
6.055	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2cccc(O)c12,[NH3+]c1c2ccccc2nc2cccc(O)c12	[NH3+]c1c2ccccc2nc2cccc([O-])c12,Nc1c2ccccc2[nH+]c2cccc([O-])c12	mol4982	Nc1c2ccccc2nc2cccc(O)c12