pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.3	AttenGpKa training set	1	0	CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1	CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1	mol29935	CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1