pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.1	Datawarrior	1	0	Cc1[nH]c2c(=O)[nH]c(=O)[nH]c2[nH+]1	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
3.0999999	OCHEM	1	0	Cc1[nH]c2c(=O)[nH]c(=O)[nH]c2[nH+]1	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
3.09999990463257	QSARToolbox	1	0	Cc1[nH]c2c(=O)[nH]c(=O)[nH]c2[nH+]1	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
9.7	Datawarrior	-1	-2	Cc1nc2[nH]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[nH]1,Cc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1	Cc1nc2[n-]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[n-]1,Cc1nc2[nH]c(=O)[n-]c(=O)c2[n-]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
9.6999998	OCHEM	-1	-2	Cc1nc2[nH]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[nH]1,Cc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1	Cc1nc2[n-]c(=O)[n-]c(=O)c2[nH]1,Cc1nc2[n-]c(=O)[nH]c(=O)c2[n-]1,Cc1nc2[nH]c(=O)[n-]c(=O)c2[n-]1	mol12763	Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1