pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.29	AttenGpKa training set	0	-1	O=P([O-])(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1	O=P([O-])([O-])[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1
3.71	AttenGpKa training set	1	0	O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P(O)(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1	O=P([O-])(O)[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1cc[nH+]cc1,O=P([O-])(O)[C@H]([NH2+]Cc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1
8.04	AttenGpKa training set	-1	-2	O=P([O-])([O-])[C@H](NCc1ccccc1)c1cc[nH+]cc1,O=P([O-])([O-])[C@H]([NH2+]Cc1ccccc1)c1ccncc1	O=P([O-])([O-])[C@H](NCc1ccccc1)c1ccncc1	mol29040	O=P(O)(O)C(NCc1ccccc1)c1ccncc1