pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.3	AttenGpKa training set	1	0	O=C(O)[C@@H]1CCCN1C(=[OH+])c1ccccn1,O=C(c1ccccn1)N1CCC[C@H]1C(O)=[OH+],O=C(O)[C@@H]1CCCN1C(=O)c1cccc[nH+]1	O=C([O-])[C@@H]1CCCN1C(=O)c1cccc[nH+]1,O=C(O)[C@@H]1CCCN1C(=O)c1ccccn1	mol29445	O=C(O)C1CCCN1C(=O)c1ccccn1