pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.1	Datawarrior	0	-1	c1cnc2[nH]ccc2c1	c1cnc2[n-]ccc2c1	mol597	c1cnc2[nH]ccc2c1
12.1000003814697	QSARToolbox	0	-1	c1cnc2[nH]ccc2c1	c1cnc2[n-]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.57	IUPAC digitized pKa	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.48	Datawarrior	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.5	OCHEM	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.48000001907349	QSARToolbox	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1
4.59	AttenGpKa training set	1	0	c1c[nH+]c2[nH]ccc2c1	c1cnc2[nH]ccc2c1	mol597	c1cnc2[nH]ccc2c1