pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.82	AttenGpKa training set	1	0	O[C@@H]1[C@H](O)[C@@H](C[OH2+])O[C@H]1n1cnc2c(NCc3ccco3)ncnc21,OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccco4)ncnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)nc[nH+]c32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)[nH+]cnc32)[C@H](O)[C@@H]1O,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H]([OH2+])[C@@H]1O,OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O	mol29917	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O