pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.9	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.89	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.81	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.96	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.8	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.95	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.93	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
3.97	IUPAC digitized pKa	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.8899999	OCHEM	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.925	OCHEM	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.85	Baltruschat ChEMBL	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
4.94	Baltruschat ChEMBL	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1
5.27	AttenGpKa training set	1	0	c1ccc2[nH+]cccc2c1	c1ccc2ncccc2c1	mol4346	c1ccc2ncccc2c1