pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.45	IUPAC digitized pKa	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.66	IUPAC digitized pKa	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.67	IUPAC digitized pKa	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.54	IUPAC digitized pKa	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.55	Datawarrior	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.3	OCHEM	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.45000004768372	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.53999996185303	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.55999994277954	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
2.78999996185303	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.89000010490417	QSARToolbox	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1
3.65	AttenGpKa training set	1	0	Nc1nccc[nH+]1,[NH3+]c1ncccn1	Nc1ncccn1	mol1336	Nc1ncccn1