[
  {
    "molid": "mol16464",
    "smiles": "CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2NC1=O",
        "std_free_energy": -1.9201366901397705,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC[C@]1(C)[N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2NC1=O",
        "std_free_energy": 7.325837135314941,
        "relative_population": 0.22789147391579712
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC[C@]1(C)[N-]C(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2[N-]C1=O",
        "std_free_energy": 6.411774158477783,
        "relative_population": 0.5684608815440952
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2[N-]C1=O",
        "std_free_energy": 7.438315391540527,
        "relative_population": 0.20364764454010753
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]