pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.23	IUPAC digitized pKa	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.3	Datawarrior	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
0.93	OCHEM	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.31	Baltruschat ChEMBL	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.29999995231628	QSARToolbox	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
1.23000001907349	QSARToolbox	1	0	c1cnc[nH+]c1	c1cncnc1	mol4053	c1cncnc1
-6.30000019073486	QSARToolbox	2	1	c1c[nH+]c[nH+]c1	c1cnc[nH+]c1	mol4053	c1cncnc1
-6.92	AttenGpKa training set	2	1	c1c[nH+]c[nH+]c1	c1cnc[nH+]c1	mol4053	c1cncnc1