pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.81	IUPAC digitized pKa	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
10.53	IUPAC digitized pKa	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
10.75	IUPAC digitized pKa	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
10.73	IUPAC digitized pKa	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
10.3	OCHEM	0	-1	NCCS,[NH3+]CC[S-]	NCC[S-]	mol443	NCCS
8.35	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.27	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.05	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.2	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.19	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.23	IUPAC digitized pKa	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.4	Datawarrior	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.3999996	OCHEM	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.3	OCHEM	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.15	Baltruschat ChEMBL	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
9.11	Baltruschat ChEMBL	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.60000038146973	QSARToolbox	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.27000045776367	QSARToolbox	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS
8.25	AttenGpKa training set	1	0	[NH3+]CCS	NCCS,[NH3+]CC[S-]	mol443	NCCS