[
  {
    "molid": "mol19300",
    "smiles": "CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O",
        "std_free_energy": -6.842463970184326,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)[NH+]=C(N)C1=O",
        "std_free_energy": -0.6753530502319336,
        "relative_population": 0.7479982814243695
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)N=C(N)C1=O",
        "std_free_energy": 0.412611722946167,
        "relative_population": 0.2520017185756304
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]