pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.17	AttenGpKa training set	1	0	CN(N)C(=O)c1cc[nH+]cc1,CN([NH3+])C(=O)c1ccncc1	CN(N)C(=O)c1ccncc1	mol24754	CN(N)C(=O)c1ccncc1
1.03	AttenGpKa training set	2	1	CN([NH3+])C(=O)c1cc[nH+]cc1	CN(N)C(=O)c1cc[nH+]cc1,CN([NH3+])C(=O)c1ccncc1	mol24754	CN(N)C(=O)c1ccncc1