pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.35	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.31	IUPAC digitized pKa	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.4	Datawarrior	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.4000001	OCHEM	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.40000009536743	QSARToolbox	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1
4.34999990463257	QSARToolbox	1	0	CSc1ccc([NH3+])cc1	CSc1ccc(N)cc1	mol1080	CSc1ccc(N)cc1