pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.27	Datawarrior	0	-1	O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	mol15744	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
3.16	Datawarrior	1	0	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	mol15744	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
3.16000008583069	QSARToolbox	1	0	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	mol15744	O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1