pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.32	AttenGpKa training set	1	0	CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=[OH+],CC(=[OH+])N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O,CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=[OH+])N[C@@H](CC(C)C)C(N)=O	CC(=O)N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O	mol29977	CC(=O)NC(Cc1ccc(CC(=O)O)cc1)C(=O)NC(CC(C)C)C(N)=O