pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.93	Datawarrior	1	0	Ic1cccc([C@@H]2[NH2+]CCS2)c1	Ic1cccc([C@@H]2NCCS2)c1	mol12797	Ic1cccc(C2NCCS2)c1
4.9299998	OCHEM	1	0	Ic1cccc([C@@H]2[NH2+]CCS2)c1	Ic1cccc([C@@H]2NCCS2)c1	mol12797	Ic1cccc(C2NCCS2)c1
4.92999982833862	QSARToolbox	1	0	Ic1cccc([C@@H]2[NH2+]CCS2)c1	Ic1cccc([C@@H]2NCCS2)c1	mol12797	Ic1cccc(C2NCCS2)c1