pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.79	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.83	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.68	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.64	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.439	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.24	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
11.048	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.862	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.685	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.511	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.341	IUPAC digitized pKa	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.73	Datawarrior	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.69	OCHEM	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.54	OCHEM	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.8	Baltruschat ChEMBL	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N
10.5675	AttenGpKa training set	1	0	CC(C)(C)[NH3+]	CC(C)(C)N	mol2039	CC(C)(C)N