pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.5	Baltruschat ChEMBL	1	0	COC(=O)CCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol16298	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
9.17	AttenGpKa training set	1	0	COC(=O)CCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	COC(=O)CCc1ccc(OC[C@H](O)CNC(C)C)cc1	mol16298	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1