pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.2	IUPAC digitized pKa	0	-1	N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,[NH3+][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
4.15	IUPAC digitized pKa	1	0	[NH3+][C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,[NH3+][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
4.15000009536743	QSARToolbox	1	0	[NH3+][C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1	N[C@@H](C(=O)CCC(=O)O)C(=O)OCc1ccccc1,[NH3+][C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1
10.6	IUPAC digitized pKa	-1	-2	N[C@@H](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	N[C-](C(=O)[CH-]CC(=O)O)C(=O)OCc1ccccc1,N[C-](C(=O)CCC(=O)[O-])C(=O)OCc1ccccc1	mol11877	NC(C(=O)CCC(=O)O)C(=O)OCc1ccccc1