[
  {
    "molid": "mol17895",
    "smiles": "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F",
        "std_free_energy": -6.99729585647583,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNS(=O)(=O)[N-]c1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F",
        "std_free_energy": -3.737708568572998,
        "relative_population": 0.914197959670575
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[N-]S(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F",
        "std_free_energy": -1.3717042207717896,
        "relative_population": 0.08580204032942497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]