pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.64	IUPAC digitized pKa	0	-1	S=c1nc2nc[nH]cc-2[nH]1	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
6.6399999	OCHEM	0	-1	S=c1nc2nc[nH]cc-2[nH]1	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
6.6399998664856	QSARToolbox	0	-1	S=c1nc2nc[nH]cc-2[nH]1	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
2.5	AttenGpKa training set	1	0	S=c1[nH]c2c[nH]cnc-2[nH+]1,S=c1nc2[nH+]c[nH]cc-2[nH]1	S=c1nc2nc[nH]cc-2[nH]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1
11.16	IUPAC digitized pKa	-1	-2	S=c1nc2nc[n-]cc-2[nH]1,S=c1nc2nc[nH]cc-2[n-]1	S=c1nc2nc[n-]cc-2[n-]1	mol9351	S=c1nc2nc[nH]cc-2[nH]1