pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.29	IUPAC digitized pKa	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.19	IUPAC digitized pKa	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.2	IUPAC digitized pKa	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.27	Datawarrior	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.5	Baltruschat ChEMBL	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.42000007629395	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.20000004768372	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.19000005722046	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.28999996185303	QSARToolbox	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1
2.225	AttenGpKa training set	1	0	CC(=O)c1ccc([NH3+])cc1	CC(=O)c1ccc(N)cc1	mol974	CC(=O)c1ccc(N)cc1