pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.27	Datawarrior	1	0	C[n+]1cccc(S)c1	C[n+]1cccc([S-])c1	mol12399	C[n+]1cccc(S)c1
2.26999998092651	QSARToolbox	1	0	C[n+]1cccc(S)c1	C[n+]1cccc([S-])c1	mol12399	C[n+]1cccc(S)c1