[
  {
    "molid": "mol20671",
    "smiles": "C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21",
        "std_free_energy": -5.352375507354736,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C([NH-])c2ccccc21",
        "std_free_energy": 11.041648864746094,
        "relative_population": 0.07170537966453788
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@]1(c2cccc([N-]C(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21",
        "std_free_energy": 8.480865478515625,
        "relative_population": 0.9282946203354622
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]