pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.91	IUPAC digitized pKa	1	0	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1	CC[C@](C)(CN(C)C)OC(=O)c1ccc(N)cc1	mol3347	CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1
8.90999984741211	QSARToolbox	1	0	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1	CC[C@](C)(CN(C)C)OC(=O)c1ccc(N)cc1	mol3347	CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1
5.07000017166138	QSARToolbox	2	1	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc([NH3+])cc1	CC[C@](C)(C[NH+](C)C)OC(=O)c1ccc(N)cc1	mol3347	CCC(C)(CN(C)C)OC(=O)c1ccc(N)cc1