[
  {
    "molid": "mol20687",
    "smiles": "Cc1ncc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2",
        "std_free_energy": -6.625378131866455,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc2n1C(=O)N([NH+]1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2",
        "std_free_energy": 0.2381923794746399,
        "relative_population": 0.42531101828185885
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]cc2n1C(=O)N(N1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2",
        "std_free_energy": -0.06281590461730957,
        "relative_population": 0.5746889817181411
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]