pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.87	IUPAC digitized pKa	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.07	OCHEM	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.86999988555908	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.18000030517578	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
8.96000003814697	QSARToolbox	1	0	CCOC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol894	CCOC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1