pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.40999984741211	QSARToolbox	0	-1	Oc1cnc2cncnc2n1	[O-]c1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
6.43	AttenGpKa training set	0	-1	Oc1cnc2cncnc2n1	[O-]c1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
1.20000004768372	QSARToolbox	1	0	Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1	Oc1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
-2.0	AttenGpKa training set	1	0	Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1	Oc1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1
1.2	AttenGpKa training set	1	0	Oc1cnc2c[nH+]cnc2n1,Oc1cnc2cncnc2[nH+]1,Oc1cnc2cnc[nH+]c2n1,Oc1c[nH+]c2cncnc2n1	Oc1cnc2cncnc2n1	mol4815	Oc1cnc2cncnc2n1