pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.5	IUPAC digitized pKa	0	-1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	[S-]c1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.91	IUPAC digitized pKa	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.95	Datawarrior	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.95000004768372	QSARToolbox	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1
3.91000008583069	QSARToolbox	1	0	Sc1ccc2[nH+]cccc2c1	[S-]c1ccc2[nH+]cccc2c1,Sc1ccc2ncccc2c1	mol4437	Sc1ccc2ncccc2c1