pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.68	IUPAC digitized pKa	0	-1	Oc1cccc2nccnc12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
8.75	IUPAC digitized pKa	0	-1	Oc1cccc2nccnc12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
8.8	Datawarrior	0	-1	Oc1cccc2nccnc12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
8.8000002	OCHEM	0	-1	Oc1cccc2nccnc12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
8.85000038146973	QSARToolbox	0	-1	Oc1cccc2nccnc12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
8.65	AttenGpKa training set	0	-1	Oc1cccc2nccnc12	[O-]c1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.9	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]ccnc12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.8	IUPAC digitized pKa	1	0	Oc1cccc2[nH+]ccnc12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.85	Datawarrior	1	0	Oc1cccc2[nH+]ccnc12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.85000002	OCHEM	1	0	Oc1cccc2[nH+]ccnc12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12	mol1435	Oc1cccc2nccnc12
0.899999976158142	QSARToolbox	1	0	Oc1cccc2[nH+]ccnc12,Oc1cccc2ncc[nH+]c12	Oc1cccc2nccnc12	mol1435	Oc1cccc2nccnc12