pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
14.52	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.44	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.17	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.89	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.43	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.02	IUPAC digitized pKa	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.47	Datawarrior	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.5	OCHEM	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.4300003051758	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
12.6999998092651	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.5200004577637	QSARToolbox	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
14.345	AttenGpKa training set	0	-1	c1c[nH]cn1	c1c[n-]cn1	mol3900	c1c[nH]cn1
6.953	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.2	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.6	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.1	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.12	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.63	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.09	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.92	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.5	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.11	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.31	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.93	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.5795	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.4547	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.3337	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.2164	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.1028	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.9929	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.8867	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.7839	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.6847	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.589	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.4968	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.15	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.27	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.08	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.0	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.9	IUPAC digitized pKa	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.07	Datawarrior	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.95	Organic Oxygen Acids and Nitrogen Bases	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.99	OCHEM	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.0700002	OCHEM	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.9365	OCHEM	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.14	Baltruschat ChEMBL	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.28000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.78999996185303	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.92999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.09999990463257	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.1100001335144	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.92000007629395	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.03000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.94999980926514	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.57000017166138	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.17999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.11999988555908	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.09999990463257	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.13000011444092	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.15999984741211	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
7.09000015258789	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.67999982833862	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.44999980926514	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
5.90000009536743	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.95300006866455	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.78000020980835	QSARToolbox	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1
6.975	AttenGpKa training set	1	0	c1c[nH+]c[nH]1	c1c[nH]cn1	mol3900	c1c[nH]cn1