pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.52	Datawarrior	0	-1	Cc1cc2nc[nH]c2cc1C	Cc1cc2nc[n-]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
12.5200004577637	QSARToolbox	0	-1	Cc1cc2nc[nH]c2cc1C	Cc1cc2nc[n-]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
5.96	IUPAC digitized pKa	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
6.09	IUPAC digitized pKa	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
6.04	Datawarrior	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
5.89	Organic Oxygen Acids and Nitrogen Bases	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
6.1100001335144	QSARToolbox	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
5.98000001907349	QSARToolbox	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C
5.98	AttenGpKa training set	1	0	Cc1cc2[nH]c[nH+]c2cc1C	Cc1cc2nc[nH]c2cc1C	mol4505	Cc1cc2nc[nH]c2cc1C