pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.21	IUPAC digitized pKa	1	0	Cn1c([NH3+])nc2nccnc2c1=O,Cn1c(N)nc2[nH+]ccnc2c1=O,Cn1c(N)[nH+]c2nccnc2c1=O,Cn1c(N)nc2ncc[nH+]c2c1=O	Cn1c(N)nc2nccnc2c1=O	mol4715	Cn1c(N)nc2nccnc2c1=O
2.18	IUPAC digitized pKa	1	0	Cn1c([NH3+])nc2nccnc2c1=O,Cn1c(N)nc2[nH+]ccnc2c1=O,Cn1c(N)[nH+]c2nccnc2c1=O,Cn1c(N)nc2ncc[nH+]c2c1=O	Cn1c(N)nc2nccnc2c1=O	mol4715	Cn1c(N)nc2nccnc2c1=O
2.25	AttenGpKa training set	1	0	Cn1c([NH3+])nc2nccnc2c1=O,Cn1c(N)nc2[nH+]ccnc2c1=O,Cn1c(N)[nH+]c2nccnc2c1=O,Cn1c(N)nc2ncc[nH+]c2c1=O	Cn1c(N)nc2nccnc2c1=O	mol4715	Cn1c(N)nc2nccnc2c1=O