pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.81	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.86	Datawarrior	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.8599997	OCHEM	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.8100004196167	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
8.85999965667725	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1	mol2120	CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1