[
  {
    "molid": "mol17009",
    "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)N1",
        "std_free_energy": -7.583219528198242,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=C[NH+](c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)N1",
        "std_free_energy": -3.3464229106903076,
        "relative_population": 0.19644172144900862
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=C[NH+](C)C=C2)N1",
        "std_free_energy": -2.3957746028900146,
        "relative_population": 0.07592283507740623
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H](N2C=CN(C)C=C2)[NH2+]1",
        "std_free_energy": -3.1465859413146973,
        "relative_population": 0.16085910135999584
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC1=CN(c2ccc(S(N)(=O)=O)cc2)[C@H]([NH+]2C=CN(C)C=C2)N1",
        "std_free_energy": -4.323551177978516,
        "relative_population": 0.5219094323849972
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]