[
  {
    "molid": "mol17548",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(S(C)(=O)=O)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(S(C)(=O)=O)c3nc12",
        "std_free_energy": -8.309934616088867,
        "relative_population": 0.557707233575381
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(S(C)(=O)=O)c3nc12",
        "std_free_energy": -7.603950500488281,
        "relative_population": 0.27529686873697073
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(S(C)(=O)=O)c3[nH+]c12",
        "std_free_energy": -7.104069709777832,
        "relative_population": 0.16699589768764828
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(S(C)(=O)=O)c3[nH+]c12",
        "std_free_energy": -6.687779426574707,
        "relative_population": 0.44692358643757624
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(S(C)(=O)=O)c3nc12",
        "std_free_energy": -6.900887966156006,
        "relative_population": 0.5530764135612191
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]