pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.17	IUPAC digitized pKa	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
6.13	Datawarrior	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
6.1300001	OCHEM	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
6.17000007629395	QSARToolbox	0	-1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	[S-]c1cnc2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.29	IUPAC digitized pKa	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.33	Datawarrior	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.3299999	OCHEM	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.32999992370605	QSARToolbox	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1
2.28999996185303	QSARToolbox	1	0	Sc1c[nH+]c2ccccc2c1	Sc1cnc2ccccc2c1,[S-]c1c[nH+]c2ccccc2c1	mol4434	Sc1cnc2ccccc2c1