pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.17	AttenGpKa training set	0	-1	O=P([O-])(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1	O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1
1.78	AttenGpKa training set	1	0	O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1cccc[nH+]1,O=P(O)(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P(O)(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1	O=P([O-])(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1
8.94	AttenGpKa training set	-1	-2	O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccn1	O=P([O-])([O-])[C@@H](NCc1ccccc1)c1ccccn1	mol29041	O=P(O)(O)C(NCc1ccccc1)c1ccccn1