pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.55	Datawarrior	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
5.5500002	OCHEM	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
5.55000019073486	QSARToolbox	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1
5.53	AttenGpKa training set	0	-1	CC(C)c1nnn[nH]1	CC(C)c1nnn[n-]1	mol12356	CC(C)c1nnn[nH]1