pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.18	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
8.96	IUPAC digitized pKa	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.23	Datawarrior	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.2299995	OCHEM	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
9.22999954223633	QSARToolbox	1	0	CCC(=O)C(CC[NH+](C)C)(c1ccccc1)c1ccccc1	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1	mol896	CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1