pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.42	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.38	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.36	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.4	IUPAC digitized pKa	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.3600001	OCHEM	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.37	Baltruschat ChEMBL	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
8.96000003814697	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.46000003814697	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.40000009536743	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
8.36999988555908	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
8.60000038146973	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.07000017166138	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.42000007629395	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.38000011444092	QSARToolbox	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1
5.435	AttenGpKa training set	1	0	c1ccc2c[nH+]ccc2c1	c1ccc2cnccc2c1	mol4321	c1ccc2cnccc2c1