pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.546	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
10.19	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.834	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.513	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.224	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.82	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.97	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.879	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.63	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.92	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.86	IUPAC digitized pKa	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.76000022888184	QSARToolbox	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
9.795	AttenGpKa training set	0	-1	CCCC[C@H]([NH3+])C(=O)[O-]	CCCC[C@H](N)C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.394	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.356	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.335	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.324	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.328	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.33	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.24	IUPAC digitized pKa	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.39000010490417	QSARToolbox	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O
2.39	AttenGpKa training set	1	0	CCCC[C@H]([NH3+])C(=O)O	CCCC[C@H]([NH3+])C(=O)[O-]	mol5422	CCCC[C@H](N)C(=O)O