pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.56	IUPAC digitized pKa	0	-1	OC1=Nc2cncnc2NC1	[O-]C1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
10.539999961853	QSARToolbox	0	-1	OC1=Nc2cncnc2NC1	[O-]C1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
10.55	AttenGpKa training set	0	-1	OC1=Nc2cncnc2NC1	[O-]C1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
4.76	IUPAC digitized pKa	1	0	OC1=Nc2cnc[nH+]c2NC1,OC1=[NH+]c2cncnc2NC1,OC1=Nc2c[nH+]cnc2NC1	OC1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
4.86999988555908	QSARToolbox	1	0	OC1=Nc2cnc[nH+]c2NC1,OC1=[NH+]c2cncnc2NC1,OC1=Nc2c[nH+]cnc2NC1	OC1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1
4.78	AttenGpKa training set	1	0	OC1=Nc2cnc[nH+]c2NC1,OC1=[NH+]c2cncnc2NC1,OC1=Nc2c[nH+]cnc2NC1	OC1=Nc2cncnc2NC1	mol4766	OC1=Nc2cncnc2NC1