[
  {
    "molid": "mol16269",
    "smiles": "CC(C)CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O",
        "std_free_energy": -6.039623260498047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@]1(C)NC(=[NH2+])N(Cc2cccc(Cl)c2)C1=O",
        "std_free_energy": -0.12234649062156677,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]