pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.78	Datawarrior	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
10.710000038147	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
10.75	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
10.8900003433228	QSARToolbox	0	-1	C[NH+](C)CC[S-],CN(C)CCS	CN(C)CC[S-]	mol15886	CN(C)CCS
7.68	Datawarrior	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.6799998	OCHEM	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.94999980926514	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.80000019073486	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.69999980926514	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.59999990463257	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
5.15999984741211	QSARToolbox	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS
7.8	AttenGpKa training set	1	0	C[NH+](C)CCS	C[NH+](C)CC[S-],CN(C)CCS	mol15886	CN(C)CCS