pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.16	Datawarrior	1	0	Nc1[nH+]cc(Sc2ccccc2)s1,[NH3+]c1ncc(Sc2ccccc2)s1	Nc1ncc(Sc2ccccc2)s1	mol13755	Nc1ncc(Sc2ccccc2)s1
4.1599998	OCHEM	1	0	Nc1[nH+]cc(Sc2ccccc2)s1,[NH3+]c1ncc(Sc2ccccc2)s1	Nc1ncc(Sc2ccccc2)s1	mol13755	Nc1ncc(Sc2ccccc2)s1
4.15999984741211	QSARToolbox	1	0	Nc1[nH+]cc(Sc2ccccc2)s1,[NH3+]c1ncc(Sc2ccccc2)s1	Nc1ncc(Sc2ccccc2)s1	mol13755	Nc1ncc(Sc2ccccc2)s1