pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.91	IUPAC digitized pKa	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
8.01	OCHEM	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.73	Baltruschat ChEMBL	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.98999977111816	QSARToolbox	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.90999984741211	QSARToolbox	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
7.54	AttenGpKa training set	0	-1	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
12.5200004577637	QSARToolbox	2	1	C=CCC1(C(C)C)C(=O)NC(=[OH+])NC1=[OH+],C=CCC1(C(C)C)C(=[OH+])NC(=O)NC1=[OH+]	C=CCC1(C(C)C)C(=O)NC(=O)NC1=[OH+],C=CCC1(C(C)C)C(=O)NC(=[OH+])NC1=O	mol11398	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O