pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.26	IUPAC digitized pKa	0	-1	Oc1nc2ncncc2[nH]1	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
8.23999977111816	QSARToolbox	0	-1	Oc1nc2ncncc2[nH]1	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
8.24	AttenGpKa training set	0	-1	Oc1nc2ncncc2[nH]1	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1
2.56	IUPAC digitized pKa	1	0	Oc1nc2nc[nH+]cc2[nH]1,Oc1[nH]c2cncnc2[nH+]1,Oc1nc2[nH+]cncc2[nH]1	Oc1nc2ncncc2[nH]1	mol4883	Oc1nc2ncncc2[nH]1
2.57999992370605	QSARToolbox	1	0	Oc1nc2nc[nH+]cc2[nH]1,Oc1[nH]c2cncnc2[nH+]1,Oc1nc2[nH+]cncc2[nH]1	Oc1nc2ncncc2[nH]1	mol4883	Oc1nc2ncncc2[nH]1
2.58	AttenGpKa training set	1	0	Oc1nc2nc[nH+]cc2[nH]1,Oc1[nH]c2cncnc2[nH+]1,Oc1nc2[nH+]cncc2[nH]1	Oc1nc2ncncc2[nH]1	mol4883	Oc1nc2ncncc2[nH]1
12.0	AttenGpKa training set	-1	-2	[O-]c1nc2ncncc2[nH]1,Oc1nc2ncncc2[n-]1	[O-]c1nc2ncncc2[n-]1	mol4883	Oc1nc2ncncc2[nH]1