pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.01	IUPAC digitized pKa	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.05	Datawarrior	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.0500002	OCHEM	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.05000019073486	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.09999990463257	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.78999996185303	QSARToolbox	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12
7.675	AttenGpKa training set	1	0	[NH3+]c1c2ccccc2nc2c(O)cccc12,Nc1c2ccccc2[nH+]c2c(O)cccc12	Nc1c2ccccc2[nH+]c2c([O-])cccc12	mol4985	Nc1c2ccccc2nc2c(O)cccc12