pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.12	IUPAC digitized pKa	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+]1CCOCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN1CCOCC1	mol3951	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1
7.1199999	OCHEM	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+]1CCOCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN1CCOCC1	mol3951	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1
7.11999988555908	QSARToolbox	1	0	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+]1CCOCC1	CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN1CCOCC1	mol3951	CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN1CCOCC1