pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	IUPAC digitized pKa	0	-1	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
9.10000038146973	QSARToolbox	0	-1	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
2.17	IUPAC digitized pKa	1	0	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)O	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
2.70000004768372	QSARToolbox	1	0	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)O	[NH3+][C@@H](CCC(=O)OCc1ccccc1)C(=O)[O-]	mol5355	N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O