pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.71	IUPAC digitized pKa	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.41	IUPAC digitized pKa	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.12	IUPAC digitized pKa	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
8.85	IUPAC digitized pKa	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.27	OCHEM	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO
9.155	AttenGpKa training set	1	0	[NH3+]CCSCCO	NCCSCCO	mol2365	NCCSCCO