pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.2	OCHEM	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.3	Baltruschat ChEMBL	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
7.36	Baltruschat ChEMBL	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.07999992370606	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.32999992370606	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.22999954223633	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.36999988555908	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.34000015258789	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.03999996185303	QSARToolbox	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O
8.34	AttenGpKa training set	0	-1	CN1C(=O)NC(=O)[C@@](C)(C2=CCCCC2)C1=O	CN1C(=O)[N-]C(=O)[C@@](C)(C2=CCCCC2)C1=O	mol11731	CN1C(=O)NC(=O)C(C)(C2=CCCCC2)C1=O