pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.75	IUPAC digitized pKa	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.81	IUPAC digitized pKa	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.8	Datawarrior	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.8000002	OCHEM	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.78000020980835	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.82000017166138	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.80999994277954	QSARToolbox	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.43	AttenGpKa training set	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1
4.82	AttenGpKa training set	1	0	Nc1ncc2ccccc2[nH+]1,Nc1nc2ccccc2c[nH+]1,[NH3+]c1ncc2ccccc2n1	Nc1ncc2ccccc2n1	mol4600	Nc1ncc2ccccc2n1