pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
13.33	IUPAC digitized pKa	0	-1	c1nc2cc3c(cc2[nH]1)CCCC3	c1nc2cc3c(cc2[n-]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
13.16	AttenGpKa training set	0	-1	c1nc2cc3c(cc2[nH]1)CCCC3	c1nc2cc3c(cc2[n-]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.96	IUPAC digitized pKa	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.98	Datawarrior	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.98000001907349	QSARToolbox	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3
5.89	AttenGpKa training set	1	0	c1[nH]c2cc3c(cc2[nH+]1)CCCC3	c1nc2cc3c(cc2[nH]1)CCCC3	mol5063	c1nc2cc3c(cc2[nH]1)CCCC3