pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.83	IUPAC digitized pKa	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.79	Datawarrior	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.82999992370606	QSARToolbox	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
8.78999996185303	QSARToolbox	0	-1	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	[O-]c1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.78	IUPAC digitized pKa	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.82	Datawarrior	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.8200002	OCHEM	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.78000020980835	QSARToolbox	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12
4.82000017166138	QSARToolbox	1	0	Oc1ccc2c(c1)[nH+]cc1ccccc12	[O-]c1ccc2c(c1)[nH+]cc1ccccc12,Oc1ccc2c(c1)ncc1ccccc12	mol5036	Oc1ccc2c(c1)ncc1ccccc12