pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.0	AttenGpKa training set	0	-1	Oc1ncc2c(n1)NCC=N2	[O-]c1ncc2c(n1)NCC=N2	mol4764	Oc1ncc2c(n1)NCC=N2
3.46	IUPAC digitized pKa	1	0	Oc1ncc2c(n1)NCC=[NH+]2,Oc1ncc2c(n1)[NH2+]CC=N2,Oc1ncc2c([nH+]1)NCC=N2,Oc1nc2c(c[nH+]1)N=CCN2	Oc1ncc2c(n1)NCC=N2	mol4764	Oc1ncc2c(n1)NCC=N2
3.5	AttenGpKa training set	1	0	Oc1ncc2c(n1)NCC=[NH+]2,Oc1ncc2c(n1)[NH2+]CC=N2,Oc1ncc2c([nH+]1)NCC=N2,Oc1nc2c(c[nH+]1)N=CCN2	Oc1ncc2c(n1)NCC=N2	mol4764	Oc1ncc2c(n1)NCC=N2