pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.44	IUPAC digitized pKa	1	0	CN(C)c1[nH+]c(N)ncc1[N+](=O)[O-],C[NH+](C)c1nc(N)ncc1[N+](=O)[O-],CN(C)c1nc([NH3+])ncc1[N+](=O)[O-],CN(C)c1nc(N)[nH+]cc1[N+](=O)[O-]	CN(C)c1nc(N)ncc1[N+](=O)[O-]	mol7047	CN(C)c1nc(N)ncc1[N+](=O)[O-]
3.49	AttenGpKa training set	1	0	CN(C)c1[nH+]c(N)ncc1[N+](=O)[O-],C[NH+](C)c1nc(N)ncc1[N+](=O)[O-],CN(C)c1nc([NH3+])ncc1[N+](=O)[O-],CN(C)c1nc(N)[nH+]cc1[N+](=O)[O-]	CN(C)c1nc(N)ncc1[N+](=O)[O-]	mol7047	CN(C)c1nc(N)ncc1[N+](=O)[O-]