[
  {
    "molid": "mol17008",
    "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(C2C=CN(C)C=C2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)N1",
        "std_free_energy": -5.491272926330566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C[NH+](c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)N1",
        "std_free_energy": -6.658609867095947,
        "relative_population": 0.18672144478495326
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=CN(C)C=C2)[NH2+]1",
        "std_free_energy": -7.135289669036865,
        "relative_population": 0.30075551980654797
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](C2C=C[NH+](C)C=C2)N1",
        "std_free_energy": -7.592513084411621,
        "relative_population": 0.47509801187206396
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]