pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.45	Hunt	1	0	O=C(CC[NH+]1CCCCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1	mol2118	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1
9.44999980926514	QSARToolbox	1	0	O=C(CC[NH+]1CCCCC1)C(c1ccccc1)c1ccccc1	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1	mol2118	O=C(CCN1CCCCC1)C(c1ccccc1)c1ccccc1