pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.95	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.96	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.98	Datawarrior	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
7.0	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.94999980926514	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
6.96000003814697	QSARToolbox	1	0	CCC(=O)C(CC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1	mol1327	CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1