pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.23	IUPAC digitized pKa	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
4.85	IUPAC digitized pKa	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.03	IUPAC digitized pKa	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.05	Datawarrior	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.0500002	OCHEM	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
4.88000011444092	QSARToolbox	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
5.05000019073486	QSARToolbox	1	0	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	Nc1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1
-4.2	AttenGpKa training set	2	1	[NH3+]c1cc2ccccc2c[nH+]1	Nc1cc2ccccc2c[nH+]1,[NH3+]c1cc2ccccc2cn1	mol2149	Nc1cc2ccccc2cn1