pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.76	AttenGpKa training set	3	2	CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@](O)(=[OH+])C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=[OH+])N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C,CC(=[OH+])N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C	CC(=[OH+])N[C@H](C(=O)N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C,CC(=O)N[C@H](C(=[OH+])N[C@H](Cc1ccccc1)[P@@](=O)(O)C[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)O)C(C)C	mol29078	CC(=O)N[C@H](C(=O)NC(Cc1ccccc1)P(=O)(O)CC(CC(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O)C(C)C