pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.67	IUPAC digitized pKa	1	0	Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
7.71	Datawarrior	1	0	Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
7.71000003814697	QSARToolbox	1	0	Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12
8.405	AttenGpKa training set	1	0	Nc1c2ccccc2[nH+]c2ccc(O)cc12,[NH3+]c1c2ccccc2nc2ccc(O)cc12	[NH3+]c1c2ccccc2nc2ccc([O-])cc12,Nc1c2ccccc2[nH+]c2ccc([O-])cc12	mol4983	Nc1c2ccccc2nc2ccc(O)cc12