pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.18	IUPAC digitized pKa	1	0	CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5197	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C
7.17000007629395	QSARToolbox	1	0	CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C	mol5197	CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C