pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.18	IUPAC digitized pKa	0	-1	Nc1cc(N)c2ccccc2c1O	Nc1cc(N)c2ccccc2c1[O-]	mol3541	Nc1cc(N)c2ccccc2c1O
4.7	IUPAC digitized pKa	1	0	Nc1cc([NH3+])c(O)c2ccccc12,Nc1cc([NH3+])c2ccccc2c1O	Nc1cc(N)c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
4.69999980926514	QSARToolbox	1	0	Nc1cc([NH3+])c(O)c2ccccc12,Nc1cc([NH3+])c2ccccc2c1O	Nc1cc(N)c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
3.14	IUPAC digitized pKa	2	1	[NH3+]c1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c(O)c2ccccc12,Nc1cc([NH3+])c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
3.14000010490417	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c(O)c2ccccc12,Nc1cc([NH3+])c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O
1.17999994754791	QSARToolbox	2	1	[NH3+]c1cc([NH3+])c2ccccc2c1O	Nc1cc([NH3+])c(O)c2ccccc12,Nc1cc([NH3+])c2ccccc2c1O	mol3541	Nc1cc(N)c2ccccc2c1O