pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.4	AttenGpKa training set	0	-1	CCc1nc2ccccc2[nH]1	CCc1nc2ccccc2[n-]1	mol4511	CCc1nc2ccccc2[nH]1
6.18	IUPAC digitized pKa	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.9	IUPAC digitized pKa	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.27	IUPAC digitized pKa	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.14	IUPAC digitized pKa	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.2	Datawarrior	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.1999998	OCHEM	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.21	OCHEM	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1
6.19999980926514	QSARToolbox	1	0	CCc1[nH]c2ccccc2[nH+]1	CCc1nc2ccccc2[nH]1	mol4511	CCc1nc2ccccc2[nH]1