pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.958	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.94	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.088	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.027	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.893	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.819	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.746	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.672	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.594	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.19	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.06	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.82	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.7	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.59	IUPAC digitized pKa	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.95	OCHEM	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.78	Baltruschat ChEMBL	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.8	Baltruschat ChEMBL	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.96000003814697	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
8.0	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.8899998664856	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.59000015258789	QSARToolbox	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7.96	AttenGpKa training set	0	-1	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.1300001144409	QSARToolbox	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.4200000762939	QSARToolbox	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
12.42	AttenGpKa training set	-1	-2	CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O	CCC1(CCC(C)C)C(=O)[N-]C(=O)[N-]C1=O	mol11624	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O