pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.22000002861023	QSARToolbox	0	-1	O=C([O-])CC[NH+](CCC(=O)O)c1ccccc1O	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1O	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O
11.0	QSARToolbox	-2	-3	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1[O-],O=C([O-])CCN(CCC(=O)[O-])c1ccccc1O	O=C([O-])CCN(CCC(=O)[O-])c1ccccc1[O-]	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O
7.13000011444092	QSARToolbox	-1	-2	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1O	O=C([O-])CC[NH+](CCC(=O)[O-])c1ccccc1[O-],O=C([O-])CCN(CCC(=O)[O-])c1ccccc1O	mol36109	O=C(O)CCN(CCC(=O)O)c1ccccc1O