pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.68	IUPAC digitized pKa	1	0	CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)[nH+]c32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc([NH+](C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)[nH+]c3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3c[nH+]c(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	mol8213	CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(C)nc3cnc(N(C)C)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O