pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.62	AttenGpKa training set	1	0	CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3[C@H](C[C@H]21)C[NH+]4C,CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)C[NH+]3C)c3cccc1c32	CN1C[C@H]2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32	mol30017	CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32