pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.24	IUPAC digitized pKa	1	0	N[C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1N	mol3295	N[C@@H]1CCCC[C@H]1N
9.94	IUPAC digitized pKa	1	0	N[C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1N	mol3295	N[C@@H]1CCCC[C@H]1N
9.6	IUPAC digitized pKa	1	0	N[C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1N	mol3295	N[C@@H]1CCCC[C@H]1N
9.38	IUPAC digitized pKa	1	0	N[C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1N	mol3295	N[C@@H]1CCCC[C@H]1N
6.71	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
6.47	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
6.2	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
5.96	IUPAC digitized pKa	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
6.71999979019165	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
5.96000003814697	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.38000011444092	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.71000003814697	QSARToolbox	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
6.35	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N
9.82	AttenGpKa training set	2	1	[NH3+][C@@H]1CCCC[C@H]1[NH3+]	N[C@@H]1CCCC[C@H]1[NH3+]	mol3295	N[C@@H]1CCCC[C@H]1N