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](NCc1ccc[nH+]c1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O	O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P([O-])([O-])[C@@H](NCc1ccc[nH+]c1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
3.14	Datawarrior	1	0	O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=P([O-])(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
2.28	Datawarrior	2	1	O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
2.27999997138977	QSARToolbox	2	1	O=P(O)(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	O=P(O)(O)[C@@H]([NH2+]Cc1cccnc1)c1ccccc1O,O=P(O)(O)[C@@H](NCc1ccc[nH+]c1)c1ccccc1O,O=P([O-])(O)[C@@H]([NH2+]Cc1ccc[nH+]c1)c1ccccc1O	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
10.16	Datawarrior	-2	-3	O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1[O-]	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O
12.16	Datawarrior	-2	-3	O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1O,O=P([O-])([O-])[C@@H]([NH2+]Cc1cccnc1)c1ccccc1[O-]	O=P([O-])([O-])[C@@H](NCc1cccnc1)c1ccccc1[O-]	mol14738	O=P(O)(O)C(NCc1cccnc1)c1ccccc1O