pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.43	Datawarrior	0	-1	Oc1ncc2[nH]cnc2n1	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
8.4300003	OCHEM	0	-1	Oc1ncc2[nH]cnc2n1	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
1.69	Datawarrior	1	0	Oc1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2[nH+]1,Oc1nc2nc[nH]c2c[nH+]1	Oc1ncc2[nH]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
1.6900001	OCHEM	1	0	Oc1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2[nH+]1,Oc1nc2nc[nH]c2c[nH+]1	Oc1ncc2[nH]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
1.69000005722046	QSARToolbox	1	0	Oc1ncc2[nH]c[nH+]c2n1,Oc1ncc2[nH]cnc2[nH+]1,Oc1nc2nc[nH]c2c[nH+]1	Oc1ncc2[nH]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1
11.9	Datawarrior	-1	-2	[O-]c1ncc2[nH]cnc2n1,Oc1ncc2[n-]cnc2n1	[O-]c1ncc2[n-]cnc2n1	mol13155	Oc1ncc2[nH]cnc2n1