[
  {
    "molid": "mol20678",
    "smiles": "CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1",
        "std_free_energy": -5.8532023429870605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)[NH+]=C(N)c2ccccc2O1",
        "std_free_energy": -4.4297614097595215,
        "relative_population": 0.945473736264445
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)N=C(N)c2ccccc2O1",
        "std_free_energy": -1.576757788658142,
        "relative_population": 0.05452626373555499
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]