pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.80999994277954	QSARToolbox	-3	-4	CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C	CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C,CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C	mol35074	CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C