pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.95	IUPAC digitized pKa	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
4.5	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
2.95000004768372	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
4.51999998092651	QSARToolbox	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1
4.52	AttenGpKa training set	1	0	Cc1nc2ccccc2c[nH+]1,Cc1ncc2ccccc2[nH+]1	Cc1ncc2ccccc2n1	mol4639	Cc1ncc2ccccc2n1