pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.42	IUPAC digitized pKa	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
8.4	Datawarrior	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
8.3999996	OCHEM	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
8.42000007629395	QSARToolbox	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
8.39999961853027	QSARToolbox	0	-1	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	[O-]c1cccc2ccncc12	mol1373	Oc1cccc2ccncc12
5.64	IUPAC digitized pKa	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
5.66	Datawarrior	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
5.6599998	OCHEM	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
5.6399998664856	QSARToolbox	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12
5.65999984741211	QSARToolbox	1	0	Oc1cccc2cc[nH+]cc12	Oc1cccc2ccncc12,[O-]c1cccc2cc[nH+]cc12	mol1373	Oc1cccc2ccncc12