pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.28	IUPAC digitized pKa	1	0	Cc1nc2nccnc2c(N)[nH+]1,Cc1nc(N)c2ncc[nH+]c2n1,Cc1nc(N)c2[nH+]ccnc2n1,Cc1nc([NH3+])c2nccnc2n1,Cc1nc(N)c2nccnc2[nH+]1	Cc1nc(N)c2nccnc2n1	mol4740	Cc1nc(N)c2nccnc2n1
4.3	AttenGpKa training set	1	0	Cc1nc2nccnc2c(N)[nH+]1,Cc1nc(N)c2ncc[nH+]c2n1,Cc1nc(N)c2[nH+]ccnc2n1,Cc1nc([NH3+])c2nccnc2n1,Cc1nc(N)c2nccnc2[nH+]1	Cc1nc(N)c2nccnc2n1	mol4740	Cc1nc(N)c2nccnc2n1