[
  {
    "molid": "mol21608",
    "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1",
        "std_free_energy": -5.8563127517700195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc([NH3+])c5c4)C3=O)cc2c1",
        "std_free_energy": -4.120398998260498,
        "relative_population": 0.3787986661728979
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5cc[nH+]c(N)c5c4)C3=O)cc2c1",
        "std_free_energy": -4.5267229080200195,
        "relative_population": 0.568686178233859
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)[NH2+][C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1",
        "std_free_energy": -2.144495964050293,
        "relative_population": 0.05251515559324315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]