pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.53	IUPAC digitized pKa	1	0	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+](C)C	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C	mol3155	CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
9.52999973297119	QSARToolbox	1	0	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)C[NH+](C)C	CC(=O)C(c1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C	mol3155	CC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C