pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.44999980926514	QSARToolbox	0	-1	[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-],[NH3+][C@@H](Cc1cc(Br)c([O-])c(Br)c1)C(=O)[O-]	mol5480	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O
2.17000007629395	QSARToolbox	1	0	[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O	[NH3+][C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)[O-]	mol5480	N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O