pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.15	Datawarrior	0	-1	O=P([O-])(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=P([O-])([O-])[C@@H](NCc1cccc[nH+]1)c1ccccc1O	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
2.25	Datawarrior	1	0	O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O	O=P([O-])(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
3.12	Datawarrior	1	0	O=P(O)(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P(O)(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccc[nH+]1)c1ccccc1O	O=P([O-])(O)[C@@H](NCc1cccc[nH+]1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1ccccn1)c1ccccc1O	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
10.15	Datawarrior	-2	-3	O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O
12.06	Datawarrior	-2	-3	O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccn1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1ccccn1)c1ccccc1[O-]	mol14737	O=P(O)(O)C(NCc1ccccn1)c1ccccc1O