pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.026	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.8634	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.7057	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.5557	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.4091	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.2694	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.1336	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.0025	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.66	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.565	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.244	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
9.9	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.55	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.48	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.46	IUPAC digitized pKa	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.56	OCHEM	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.6	OCHEM	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.7	Baltruschat ChEMBL	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.4300003051758	QSARToolbox	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.7799997329712	QSARToolbox	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.6199998855591	QSARToolbox	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.1899995803833	QSARToolbox	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
9.86999988555908	QSARToolbox	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.4499998092651	QSARToolbox	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
10.495	AttenGpKa training set	0	-1	[NH3+]CCCC(=O)[O-]	NCCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0571	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0459	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.038	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0312	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0266	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0251	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0272	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0293	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.14	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.01	IUPAC digitized pKa	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.06	Datawarrior	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.03	OCHEM	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0	OCHEM	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.0599999	OCHEM	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.02815	OCHEM	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.04	Baltruschat ChEMBL	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.03999996185303	QSARToolbox	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.23000001907349	QSARToolbox	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.03000020980835	QSARToolbox	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.01000022888184	QSARToolbox	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O
4.23	AttenGpKa training set	1	0	[NH3+]CCCC(=O)O	[NH3+]CCCC(=O)[O-]	mol200	NCCCC(=O)O