pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.8	AttenGpKa training set	0	-1	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	CCCN(CCC)CC[S-]	mol13119	CCCN(CCC)CCS
8.62	Datawarrior	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
8.6199999	OCHEM	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
8.0	QSARToolbox	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS
5.36999988555908	QSARToolbox	1	0	CCC[NH+](CCC)CCS	CCC[NH+](CCC)CC[S-],CCCN(CCC)CCS	mol13119	CCCN(CCC)CCS