pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	IUPAC digitized pKa	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+]1CCCCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN1CCCCC1	mol3577	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCCC1
9.39999961853027	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)C[NH+]1CCCCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H](C)CN1CCCCC1	mol3577	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCCCC1