pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.26	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
11.83	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
11.46	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.94	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.63	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.78	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.79	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.81	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.53	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.54	IUPAC digitized pKa	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.25	Baltruschat ChEMBL	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.61	Baltruschat ChEMBL	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.7200002670288	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.6999998092651	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.6300001144409	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.789999961853	QSARToolbox	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
10.64	AttenGpKa training set	0	-1	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	NCCCC[C@H](N)C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.95	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.53	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.26	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.24	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.18	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.16	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
8.95	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.06	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.03	IUPAC digitized pKa	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.18000030517578	QSARToolbox	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.26000022888184	QSARToolbox	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.35999965667725	QSARToolbox	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
8.13000011444092	QSARToolbox	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
9.02	AttenGpKa training set	1	0	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	NCCCC[C@H]([NH3+])C(=O)[O-],N[C@@H](CCCC[NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.12	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.16	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.15	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.18	IUPAC digitized pKa	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.1800000667572	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.16000008583069	QSARToolbox	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O
2.045	AttenGpKa training set	2	1	[NH3+]CCCC[C@H]([NH3+])C(=O)O	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]	mol5418	NCCCC[C@H](N)C(=O)O