pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.5	IUPAC digitized pKa	0	-1	Oc1ncc2c(n1)NCCN2	[O-]c1ncc2c(n1)NCCN2	mol4838	Oc1ncc2c(n1)NCCN2
4.31	IUPAC digitized pKa	1	0	Oc1ncc2c([nH+]1)NCCN2,Oc1ncc2c(n1)NCC[NH2+]2,Oc1nc2c(c[nH+]1)NCCN2,Oc1ncc2c(n1)[NH2+]CCN2	Oc1ncc2c(n1)NCCN2	mol4838	Oc1ncc2c(n1)NCCN2
4.35	AttenGpKa training set	1	0	Oc1ncc2c([nH+]1)NCCN2,Oc1ncc2c(n1)NCC[NH2+]2,Oc1nc2c(c[nH+]1)NCCN2,Oc1ncc2c(n1)[NH2+]CCN2	Oc1ncc2c(n1)NCCN2	mol4838	Oc1ncc2c(n1)NCCN2