pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.7	IUPAC digitized pKa	1	0	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2[NH3+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)[nH+]cc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2[nH+]c(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](Nc2nc([NH+](C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H]([NH2+]c2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	mol7516	CC(=O)OC[C@H]1O[C@@H](Nc2nc(N(C)C)ncc2N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O