[
  {
    "molid": "mol20228",
    "smiles": "COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C",
        "std_free_energy": -9.194619178771973,
        "relative_population": 0.9494410079781698
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C",
        "std_free_energy": -9.364649772644043,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]