pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.35	IUPAC digitized pKa	0	-1	CC(=O)N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	CC(=O)N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol12037	CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
4.34999990463257	QSARToolbox	0	-1	CC(=O)N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	CC(=O)N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol12037	CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
8.9	IUPAC digitized pKa	-1	-2	CC(=O)N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	CC(=O)[N-][C-](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,CC(=O)N[C-](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1,CC(=O)N[C-](C(=O)[CH-]CC(=O)O)C(=O)OCc1ccccc1	mol12037	CC(=O)NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1