pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.89	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.61	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.28	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.03	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.4	IUPAC digitized pKa	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.67	Datawarrior	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.45	OCHEM	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.6700001	OCHEM	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.445	OCHEM	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.82999992370606	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.02999973297119	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.61999988555908	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.35000038146973	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.30000019073486	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.60999965667725	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.27999973297119	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.69999980926514	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.64000034332275	QSARToolbox	1	0	COCC[NH3+]	COCCN	mol2243	COCCN
9.44	AttenGpKa training set	1	0	COCC[NH3+]	COCCN	mol2243	COCCN