pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.11	IUPAC digitized pKa	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.08	Datawarrior	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.13	OCHEM	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.97	OCHEM	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.0799999	OCHEM	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.1	Baltruschat ChEMBL	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.02	Baltruschat ChEMBL	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.10999965667725	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.03999996185303	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
7.96000003814697	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.89999961853027	QSARToolbox	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
8.17	AttenGpKa training set	0	-1	CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.38	Datawarrior	-1	-2	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.6700000762939	QSARToolbox	-1	-2	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
12.3800001144409	QSARToolbox	-1	-2	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)NC1=O	CCC[C@@H](C)C1(CC)C(=O)[N-]C(=O)[N-]C1=O	mol11625	CCCC(C)C1(CC)C(=O)NC(=O)NC1=O