pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.3	Datawarrior	0	-1	Nc1cccc2c(O)cccc12	Nc1cccc2c([O-])cccc12	mol3528	Nc1cccc2c(O)cccc12
10.0	AttenGpKa training set	0	-1	Nc1cccc2c(O)cccc12	Nc1cccc2c([O-])cccc12	mol3528	Nc1cccc2c(O)cccc12
3.96	IUPAC digitized pKa	1	0	[NH3+]c1cccc2c(O)cccc12	Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
4.15	Datawarrior	1	0	[NH3+]c1cccc2c(O)cccc12	Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
4.1500001	OCHEM	1	0	[NH3+]c1cccc2c(O)cccc12	Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
3.96000003814697	QSARToolbox	1	0	[NH3+]c1cccc2c(O)cccc12	Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12
3.903333333	AttenGpKa training set	1	0	[NH3+]c1cccc2c(O)cccc12	Nc1cccc2c(O)cccc12	mol3528	Nc1cccc2c(O)cccc12