pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	Datawarrior	0	-1	O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
5.32	Datawarrior	0	-1	O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
3.0999999	OCHEM	0	-1	O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
3.09999990463257	QSARToolbox	0	-1	O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
5.32000017166138	QSARToolbox	0	-1	O=C(O)Cc1nnn[nH]1	O=C(O)Cc1nnn[n-]1,O=C([O-])Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1
-2.72	AttenGpKa training set	1	0	O=C(O)Cc1n[nH+]n[nH]1,O=C(O)Cc1[nH]nn[nH+]1	O=C(O)Cc1nnn[nH]1	mol13582	O=C(O)Cc1nnn[nH]1