pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.1400003	OCHEM	0	-1	O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	O=C([O-])[C@@]12CNCC[C@@H]1O2	mol32420	O=C(O)C12CNCCC1O2
2.6300001	OCHEM	1	0	O=C(O)[C@@]12C[NH2+]CC[C@@H]1O2	O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	mol32420	O=C(O)C12CNCCC1O2
2.63000011444092	QSARToolbox	1	0	O=C(O)[C@@]12C[NH2+]CC[C@@H]1O2	O=C([O-])[C@@]12C[NH2+]CC[C@@H]1O2	mol32420	O=C(O)C12CNCCC1O2