pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.56	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.7	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
6.0	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.81	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.6	IUPAC digitized pKa	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.57	Datawarrior	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.5700002	OCHEM	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.55999994277954	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.69999980926514	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.46999979019165	QSARToolbox	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1
5.68	AttenGpKa training set	1	0	CCc1ccc[nH+]c1	CCc1cccnc1	mol3701	CCc1cccnc1