pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.06	OCHEM	1	0	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol17494	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
9.2	Baltruschat ChEMBL	1	0	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol17494	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
9.08	AttenGpKa training set	1	0	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH+](C)C	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C	mol17494	CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C