pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.56	IUPAC digitized pKa	0	-1	Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.54	Datawarrior	0	-1	Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.53999996185303	QSARToolbox	0	-1	Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
8.5600004196167	QSARToolbox	0	-1	Oc1cccc2ncccc12	[O-]c1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.18	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]cccc12	Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.2	Datawarrior	1	0	Oc1cccc2[nH+]cccc12	Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.02	Organic Oxygen Acids and Nitrogen Bases	1	0	Oc1cccc2[nH+]cccc12	Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.017	OCHEM	1	0	Oc1cccc2[nH+]cccc12	Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.1999998	OCHEM	1	0	Oc1cccc2[nH+]cccc12	Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.19999980926514	QSARToolbox	1	0	Oc1cccc2[nH+]cccc12	Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12
5.17999982833862	QSARToolbox	1	0	Oc1cccc2[nH+]cccc12	Oc1cccc2ncccc12	mol1392	Oc1cccc2ncccc12