pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.96	IUPAC digitized pKa	0	-1	OC1=Nc2ncncc2NC1	[O-]C1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1
9.94	AttenGpKa training set	0	-1	OC1=Nc2ncncc2NC1	[O-]C1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1
3.34	IUPAC digitized pKa	1	0	OC1=Nc2ncncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,OC1=[NH+]c2ncncc2NC1	OC1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1
3.31	IUPAC digitized pKa	1	0	OC1=Nc2ncncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,OC1=[NH+]c2ncncc2NC1	OC1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1
3.35999989509583	QSARToolbox	1	0	OC1=Nc2ncncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,OC1=[NH+]c2ncncc2NC1	OC1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1
3.36	AttenGpKa training set	1	0	OC1=Nc2ncncc2[NH2+]C1,OC1=Nc2nc[nH+]cc2NC1,OC1=Nc2[nH+]cncc2NC1,OC1=[NH+]c2ncncc2NC1	OC1=Nc2ncncc2NC1	mol4763	OC1=Nc2ncncc2NC1