[
  {
    "molid": "mol19707",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(I)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -4.880466938018799,
        "relative_population": 0.518809049011415
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c([N+](=O)[O-])c1",
        "std_free_energy": -4.129034042358398,
        "relative_population": 0.24471713654396499
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -4.094768524169922,
        "relative_population": 0.23647381444462
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -4.789666175842285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]