pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.8	AttenGpKa training set	1	0	CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O)C(C)C,CC(=O)N[C@H](C(=O)N[C@@H](C)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C	CC(=O)N[C@H](C(=O)N[C@@H](C)[P@@](=O)([O-])C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O)C(C)C	mol29072	CC(=O)N[C@H](C(=O)NC(C)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O)C(C)C