pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.81	IUPAC digitized pKa	0	-1	Oc1ccnc2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
8.78	Datawarrior	0	-1	Oc1ccnc2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
8.7799997	OCHEM	0	-1	Oc1ccnc2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
8.76000022888184	QSARToolbox	0	-1	Oc1ccnc2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
8.8100004196167	QSARToolbox	0	-1	Oc1ccnc2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
8.76	AttenGpKa training set	0	-1	Oc1ccnc2nccnc12	[O-]c1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
0.600000023841858	QSARToolbox	1	0	Oc1ccnc2ncc[nH+]c12,Oc1ccnc2[nH+]ccnc12,Oc1cc[nH+]c2nccnc12	Oc1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12
0.6	AttenGpKa training set	1	0	Oc1ccnc2ncc[nH+]c12,Oc1ccnc2[nH+]ccnc12,Oc1cc[nH+]c2nccnc12	Oc1ccnc2nccnc12	mol4693	Oc1ccnc2nccnc12