pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.66	IUPAC digitized pKa	0	-1	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O	C[C@](C(=O)[O-])(c1ccccc1)N(CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-],C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)[O-])CC(=O)O	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
1.46	IUPAC digitized pKa	1	0	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)O)CC(=O)O	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
1.46000003814697	QSARToolbox	1	0	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)O)CC(=O)O	C[C@](C(=O)O)(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)O,C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)O)CC(=O)O,C[C@](C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O
11.07	IUPAC digitized pKa	-2	-3	C[C@](C(=O)[O-])(c1ccccc1)[NH+](CC(=O)[O-])CC(=O)[O-]	C[C@](C(=O)[O-])(c1ccccc1)N(CC(=O)[O-])CC(=O)[O-]	mol11878	CC(C(=O)O)(c1ccccc1)N(CC(=O)O)CC(=O)O