pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.73	IUPAC digitized pKa	1	0	C[NH2+]c1ncnc(N)c1[N+](=O)[O-],CNc1ncnc([NH3+])c1[N+](=O)[O-],CNc1nc[nH+]c(N)c1[N+](=O)[O-],CNc1[nH+]cnc(N)c1[N+](=O)[O-]	CNc1ncnc(N)c1[N+](=O)[O-]	mol4100	CNc1ncnc(N)c1[N+](=O)[O-]
2.75	AttenGpKa training set	1	0	C[NH2+]c1ncnc(N)c1[N+](=O)[O-],CNc1ncnc([NH3+])c1[N+](=O)[O-],CNc1nc[nH+]c(N)c1[N+](=O)[O-],CNc1[nH+]cnc(N)c1[N+](=O)[O-]	CNc1ncnc(N)c1[N+](=O)[O-]	mol4100	CNc1ncnc(N)c1[N+](=O)[O-]