pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.019	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.89	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.91	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.85	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.169	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.093	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.95	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.878	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.806	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.738	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.675	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.23	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.18	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.11	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.03	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.96	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.82	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.75	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.68	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.63	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.59	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.54	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.5	IUPAC digitized pKa	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.9798	OCHEM	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.42999982833862	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.90999984741211	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.57999992370606	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.92000007629395	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
8.0	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.94000005722046	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.96999979019165	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.98000001907349	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.96000003814697	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.80999994277954	QSARToolbox	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
7.7	AttenGpKa training set	0	-1	CCC1(CC)C(=O)NC(=O)NC1=O	CCC1(CC)C(=O)[N-]C(=O)NC1=O	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.7	IUPAC digitized pKa	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.3100004196167	QSARToolbox	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.8000001907349	QSARToolbox	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O
12.31	AttenGpKa training set	2	1	CCC1(CC)C(=O)NC(=[OH+])NC1=[OH+],CCC1(CC)C(=[OH+])NC(=O)NC1=[OH+]	CCC1(CC)C(=O)NC(=O)NC1=[OH+]	mol10693	CCC1(CC)C(=O)NC(=O)NC1=O