pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.81	IUPAC digitized pKa	1	0	CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)[nH+]c3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3c[nH+]c(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc([NH+](C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3[nH+]2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O,CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2c[nH+]c3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O	CC(=O)[C@H](O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O	mol8215	CC(=O)C(O)[C@H]1O[C@@H](Oc2cnc3cnc(N(C)C)nc3n2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O