pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.76	IUPAC digitized pKa	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	mol4585	c1cnc2ccncc2c1
3.75999999046326	QSARToolbox	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	mol4585	c1cnc2ccncc2c1
3.78	AttenGpKa training set	1	0	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	c1cnc2ccncc2c1	mol4585	c1cnc2ccncc2c1
-0.18	AttenGpKa training set	2	1	c1c[nH+]c2cc[nH+]cc2c1	c1cnc2cc[nH+]cc2c1,c1c[nH+]c2ccncc2c1	mol4585	c1cnc2ccncc2c1