[
  {
    "molid": "mol20613",
    "smiles": "CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]c1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1",
        "std_free_energy": -6.0542521476745605,
        "relative_population": 0.19955912483636506
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)[nH+]1",
        "std_free_energy": -7.413556098937988,
        "relative_population": 0.7769799213461792
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)[O-])cc2)n1",
        "std_free_energy": -9.361052513122559,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]