[
  {
    "molid": "mol18926",
    "smiles": "N=C(N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)N1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2",
        "std_free_energy": -0.1923810988664627,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[N-]=C(N)N1[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2",
        "std_free_energy": 12.564120292663574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]