pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.11	Datawarrior	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.1100001	OCHEM	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.09999990463257	QSARToolbox	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.1100001335144	QSARToolbox	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.275	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
3.5	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1
4.6	AttenGpKa training set	1	0	Nc1cc[nH][nH+]1,[NH3+]c1cc[nH]n1	Nc1cc[nH]n1	mol15843	Nc1cc[nH]n1