[
  {
    "molid": "mol17014",
    "smiles": "CN1C=CC(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C=CC([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": -5.688532829284668,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]1C=CC([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": -6.654553413391113,
        "relative_population": 0.896068652752449
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1C=CC([C@H]2[NH2+]C(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": -4.039853096008301,
        "relative_population": 0.06558301298595909
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]