pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.27	IUPAC digitized pKa	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
2.37	IUPAC digitized pKa	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
2.29	Datawarrior	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
2.28999996185303	QSARToolbox	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1
2.45	AttenGpKa training set	1	0	c1ccc2[nH+]nccc2c1,c1ccc2n[nH+]ccc2c1	c1ccc2nnccc2c1	mol4553	c1ccc2nnccc2c1