pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.32	IUPAC digitized pKa	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-]	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.88	IUPAC digitized pKa	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-]	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.56	IUPAC digitized pKa	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-]	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.92000007629395	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-]	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
7.03000020980835	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-]	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.96000003814697	QSARToolbox	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-]	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O
6.87	AttenGpKa training set	0	-1	NC(=O)C[NH2+]CCS(=O)(=O)[O-]	NC(=O)CNCCS(=O)(=O)[O-]	mol8441	NC(=O)CNCCS(=O)(=O)O