pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.392	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.7	Datawarrior	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.39	Organic Oxygen Acids and Nitrogen Bases	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.39000010490417	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.70000004768372	QSARToolbox	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
3.74	AttenGpKa training set	0	-1	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1	O=[N+]([O-])c1cc(Br)c([O-])c(Br)c1	mol732	O=[N+]([O-])c1cc(Br)c(O)c(Br)c1