pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.81	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.73	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.64	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.58	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.51	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.68	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.87	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.83	IUPAC digitized pKa	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
-0.46	Datawarrior	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
-0.46000001	OCHEM	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.545	OCHEM	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.73000001907349	QSARToolbox	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.57999992370605	QSARToolbox	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1
2.76	AttenGpKa training set	1	0	CC(=O)c1cccc[nH+]1	CC(=O)c1ccccn1	mol6351	CC(=O)c1ccccn1