pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.08	IUPAC digitized pKa	0	-1	Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
11.05	Datawarrior	0	-1	Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
8.64999961853027	QSARToolbox	0	-1	Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
11.8000001907349	QSARToolbox	0	-1	Oc1nccc2nccnc12	[O-]c1nccc2nccnc12	mol4699	Oc1nccc2nccnc12
-0.779999971389771	QSARToolbox	2	1	Oc1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2[nH+]ccnc12	Oc1nccc2[nH+]ccnc12,Oc1[nH+]ccc2nccnc12,Oc1nccc2ncc[nH+]c12	mol4699	Oc1nccc2nccnc12
-0.78	AttenGpKa training set	2	1	Oc1nccc2[nH+]cc[nH+]c12,Oc1[nH+]ccc2[nH+]ccnc12	Oc1nccc2[nH+]ccnc12,Oc1[nH+]ccc2nccnc12,Oc1nccc2ncc[nH+]c12	mol4699	Oc1nccc2nccnc12