pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.96	Organic Oxygen Acids and Nitrogen Bases	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.5	OCHEM	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.15	OCHEM	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
3.96000003814697	QSARToolbox	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.07999992370606	QSARToolbox	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1
4.02	AttenGpKa training set	0	-1	N#Cc1cc(I)c(O)c(I)c1	N#Cc1cc(I)c([O-])c(I)c1	mol10279	N#Cc1cc(I)c(O)c(I)c1