pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.37	IUPAC digitized pKa	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.46	IUPAC digitized pKa	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.44	Datawarrior	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.36	Organic Oxygen Acids and Nitrogen Bases	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.4400001	OCHEM	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.41	OCHEM	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.3600001335144	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.46000003814697	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.42999982833862	QSARToolbox	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1
4.445	AttenGpKa training set	1	0	CC(=O)Nc1ccc[nH+]c1	CC(=O)Nc1cccnc1	mol3598	CC(=O)Nc1cccnc1