pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.81	IUPAC digitized pKa	0	-1	Nc1cc(O)nc(N)n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
10.2	IUPAC digitized pKa	0	-1	Nc1cc(O)nc(N)n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
10.83	IUPAC digitized pKa	0	-1	Nc1cc(O)nc(N)n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
10.78	AttenGpKa training set	0	-1	Nc1cc(O)nc(N)n1	Nc1cc([O-])nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
3.3	IUPAC digitized pKa	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1	Nc1cc(O)nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
4.2	IUPAC digitized pKa	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1	Nc1cc(O)nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
3.27	IUPAC digitized pKa	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1	Nc1cc(O)nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
3.29999995231628	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1	Nc1cc(O)nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
4.19999980926514	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1	Nc1cc(O)nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
1.80999994277954	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1	Nc1cc(O)nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
1.20000004768372	QSARToolbox	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1	Nc1cc(O)nc(N)n1	mol4140	Nc1cc(O)nc(N)n1
3.33	AttenGpKa training set	1	0	Nc1cc(O)nc([NH3+])n1,Nc1cc(O)nc(N)[nH+]1,Nc1cc(O)[nH+]c(N)n1,Nc1nc([NH3+])cc(O)n1	Nc1cc(O)nc(N)n1	mol4140	Nc1cc(O)nc(N)n1