pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
15.1	AttenGpKa training set	0	-1	Cc1c[nH]cn1	Cc1c[n-]cn1	mol3915	Cc1c[nH]cn1
7.518	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.37	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
8.06	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.55	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.46	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.61	IUPAC digitized pKa	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.51	Datawarrior	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.5100002	OCHEM	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.444	OCHEM	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.46000003814697	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.51999998092651	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.55999994277954	QSARToolbox	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1
7.56	AttenGpKa training set	1	0	Cc1c[nH]c[nH+]1	Cc1c[nH]cn1	mol3915	Cc1c[nH]cn1