pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.24	Baltruschat ChEMBL	1	0	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCC[NH2+]1	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1	mol17190	COC(=O)C(c1ccccc1)C1CCCCN1
8.8	AttenGpKa training set	1	0	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCC[NH2+]1	COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1	mol17190	COC(=O)C(c1ccccc1)C1CCCCN1