pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.75	AttenGpKa training set	3	2	CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O,CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=[OH+])[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=[OH+]	CC(C)C[C@H](C[P@@](=O)(O)[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O	mol29067	CC(C)CC(CP(=O)(O)C(C)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O