pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.0	QSARToolbox	0	-1	CSCC[C@H](N)C(=O)NO	CSCC[C@H](N)C(=O)N[O-]	mol9512	CSCCC(N)C(=O)NO
9.03	AttenGpKa training set	0	-1	CSCC[C@H](N)C(=O)NO	CSCC[C@H](N)C(=O)N[O-]	mol9512	CSCCC(N)C(=O)NO
6.6	IUPAC digitized pKa	1	0	CSCC[C@H]([NH3+])C(=O)NO	CSCC[C@H](N)C(=O)NO	mol9512	CSCCC(N)C(=O)NO
6.59999990463257	QSARToolbox	1	0	CSCC[C@H]([NH3+])C(=O)NO	CSCC[C@H](N)C(=O)NO	mol9512	CSCCC(N)C(=O)NO
6.77	AttenGpKa training set	1	0	CSCC[C@H]([NH3+])C(=O)NO	CSCC[C@H](N)C(=O)NO	mol9512	CSCCC(N)C(=O)NO