pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.16	IUPAC digitized pKa	0	-1	O=P([O-])(O)[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O	O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O	mol12135	O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O
7.38	IUPAC digitized pKa	-2	-3	O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1O	O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1O	mol12135	O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O
9.61	IUPAC digitized pKa	-4	-5	O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1[O-],O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])[O-])c1ccccc1O	O=P([O-])([O-])[C@H](NCCN[C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1[O-],O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])[O-])c1ccccc1[O-]	mol12135	O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O
6.57	IUPAC digitized pKa	-1	-2	O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O	O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CCN[C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O,O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1O	mol12135	O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O