pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.22	IUPAC digitized pKa	0	-1	Oc1cccc2ccnnc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
8.2	IUPAC digitized pKa	0	-1	Oc1cccc2ccnnc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
8.35	IUPAC digitized pKa	0	-1	Oc1cccc2ccnnc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
8.13	IUPAC digitized pKa	0	-1	Oc1cccc2ccnnc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
8.25	Datawarrior	0	-1	Oc1cccc2ccnnc12	[O-]c1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.71	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]nc12,Oc1cccc2ccn[nH+]c12	Oc1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.54	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]nc12,Oc1cccc2ccn[nH+]c12	Oc1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.67	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]nc12,Oc1cccc2ccn[nH+]c12	Oc1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.86	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]nc12,Oc1cccc2ccn[nH+]c12	Oc1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.72	Datawarrior	1	0	Oc1cccc2cc[nH+]nc12,Oc1cccc2ccn[nH+]c12	Oc1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.71000003814697	QSARToolbox	1	0	Oc1cccc2cc[nH+]nc12,Oc1cccc2ccn[nH+]c12	Oc1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.55999994277954	QSARToolbox	1	0	Oc1cccc2cc[nH+]nc12,Oc1cccc2ccn[nH+]c12	Oc1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12
2.74	AttenGpKa training set	1	0	Oc1cccc2cc[nH+]nc12,Oc1cccc2ccn[nH+]c12	Oc1cccc2ccnnc12	mol1417	Oc1cccc2ccnnc12