pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.3	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.78	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
11.7	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.7	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
13.2	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.86	IUPAC digitized pKa	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.63	Datawarrior	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
12.87	AttenGpKa training set	0	-1	c1ccc2[nH]cnc2c1	c1ccc2[n-]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.532	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.68	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.48	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.55	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.53	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.43	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.4	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
6.0	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.58	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.36	IUPAC digitized pKa	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.51	Datawarrior	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.3	OCHEM	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.5100002	OCHEM	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.6	OCHEM	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1
5.56	AttenGpKa training set	1	0	c1ccc2[nH+]c[nH]c2c1	c1ccc2[nH]cnc2c1	mol4482	c1ccc2[nH]cnc2c1