pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.08	Datawarrior	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
8.0799999	OCHEM	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
6.26999998092651	QSARToolbox	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C
5.57000017166138	QSARToolbox	1	0	CC(C)[NH+](CCS)C(C)C	CC(C)[NH+](CC[S-])C(C)C	mol13120	CC(C)N(CCS)C(C)C