pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.24	Datawarrior	0	-1	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1	mol13914	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1
3.24000000953674	QSARToolbox	0	-1	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1	mol13914	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1
3.38	AttenGpKa training set	0	-1	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1	O=C([O-])c1ccc(Br)c([N+](=O)[O-])c1	mol13914	O=C(O)c1ccc(Br)c([N+](=O)[O-])c1