pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.6	IUPAC digitized pKa	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.64	Datawarrior	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.6399999	OCHEM	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.6399998664856	QSARToolbox	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3
6.54	AttenGpKa training set	1	0	CCc1[nH]c2cc3c(cc2[nH+]1)CCCC3	CCc1nc2cc3c(cc2[nH]1)CCCC3	mol5060	CCc1nc2cc3c(cc2[nH]1)CCCC3