pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.17	IUPAC digitized pKa	1	0	O=C(Cc1ccccc1)[C@H](C[NH+]1CCOCC1)c1ccccc1	O=C(Cc1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	mol3943	O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1
6.1700001	OCHEM	1	0	O=C(Cc1ccccc1)[C@H](C[NH+]1CCOCC1)c1ccccc1	O=C(Cc1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	mol3943	O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1
6.17000007629395	QSARToolbox	1	0	O=C(Cc1ccccc1)[C@H](C[NH+]1CCOCC1)c1ccccc1	O=C(Cc1ccccc1)[C@H](CN1CCOCC1)c1ccccc1	mol3943	O=C(Cc1ccccc1)C(CN1CCOCC1)c1ccccc1