pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.0	IUPAC digitized pKa	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
4.05	Datawarrior	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
4.0500002	OCHEM	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1
4.05000019073486	QSARToolbox	1	0	CSc1cccc([NH3+])c1	CSc1cccc(N)c1	mol1079	CSc1cccc(N)c1