pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.28	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.06	IUPAC digitized pKa	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.25	Datawarrior	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.2799997329712	QSARToolbox	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
11.6000003814697	QSARToolbox	0	-1	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	[O-]c1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.23	IUPAC digitized pKa	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.21	IUPAC digitized pKa	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.34	IUPAC digitized pKa	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.27	Datawarrior	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.23000001907349	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.21000003814697	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.33999991416931	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12
2.26999998092651	QSARToolbox	1	0	Oc1cc[nH+]c2ccccc12	[O-]c1cc[nH+]c2ccccc12,Oc1ccnc2ccccc12	mol1391	Oc1ccnc2ccccc12