pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.55	IUPAC digitized pKa	0	-1	Sc1ccnnc1	[S-]c1ccnnc1	mol4038	Sc1ccnnc1
6.55000019073486	QSARToolbox	0	-1	Sc1ccnnc1	[S-]c1ccnnc1	mol4038	Sc1ccnnc1
6.54	AttenGpKa training set	0	-1	Sc1ccnnc1	[S-]c1ccnnc1	mol4038	Sc1ccnnc1
-0.75	QSARToolbox	1	0	Sc1cc[nH+]nc1,[S-]c1cc[nH+][nH+]c1,Sc1ccn[nH+]c1	Sc1ccnnc1	mol4038	Sc1ccnnc1