pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.4	OCHEM	1	0	CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol17595	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
9.5	AttenGpKa training set	1	0	CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1	mol17595	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
2.1	Baltruschat ChEMBL	2	1	CC(=O)Nc1ccc(OC[C@@H]([OH2+])C[NH2+]C(C)C)cc1	CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	mol17595	CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1