[
  {
    "molid": "mol17894",
    "smiles": "CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F",
        "std_free_energy": -6.894991874694824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNS(=O)(=O)[N-]c1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F",
        "std_free_energy": -2.847539186477661,
        "relative_population": 0.9269452408146037
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[N-]S(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F",
        "std_free_energy": -0.3068539798259735,
        "relative_population": 0.07305475918539636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]