pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.5	IUPAC digitized pKa	1	0	CN(C)c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[NH+](C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol11736	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
3.65000009536743	QSARToolbox	1	0	CN(C)c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,C[NH+](C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,CN(C)c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	mol11736	CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O