pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.03	IUPAC digitized pKa	1	0	O=C(Cc1ccccc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1	O=C(Cc1ccccc1)[C@@H](CN1CCCCC1)c1ccccc1	mol3567	O=C(Cc1ccccc1)C(CN1CCCCC1)c1ccccc1
9.30000019073486	QSARToolbox	1	0	O=C(Cc1ccccc1)[C@@H](C[NH+]1CCCCC1)c1ccccc1	O=C(Cc1ccccc1)[C@@H](CN1CCCCC1)c1ccccc1	mol3567	O=C(Cc1ccccc1)C(CN1CCCCC1)c1ccccc1