pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.63	IUPAC digitized pKa	0	-1	Nc1nccc(O)n1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.54	IUPAC digitized pKa	0	-1	Nc1nccc(O)n1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.42	Datawarrior	0	-1	Nc1nccc(O)n1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.4200001	OCHEM	0	-1	Nc1nccc(O)n1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.42000007629395	QSARToolbox	0	-1	Nc1nccc(O)n1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.63000011444092	QSARToolbox	0	-1	Nc1nccc(O)n1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
9.53999996185303	QSARToolbox	0	-1	Nc1nccc(O)n1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
10.195	AttenGpKa training set	0	-1	Nc1nccc(O)n1	Nc1nccc([O-])n1	mol4085	Nc1nccc(O)n1
3.96	IUPAC digitized pKa	1	0	Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1	mol4085	Nc1nccc(O)n1
3.91	IUPAC digitized pKa	1	0	Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1	mol4085	Nc1nccc(O)n1
4.01	Datawarrior	1	0	Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1	mol4085	Nc1nccc(O)n1
4.0100002	OCHEM	1	0	Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1	mol4085	Nc1nccc(O)n1
4.01000022888184	QSARToolbox	1	0	Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1	mol4085	Nc1nccc(O)n1
3.96000003814697	QSARToolbox	1	0	Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1	mol4085	Nc1nccc(O)n1
3.91000008583069	QSARToolbox	1	0	Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1	mol4085	Nc1nccc(O)n1
3.95	AttenGpKa training set	1	0	Nc1nccc(O)[nH+]1,[NH3+]c1nccc(O)n1,Nc1nc(O)cc[nH+]1	Nc1nccc(O)n1	mol4085	Nc1nccc(O)n1