[
  {
    "molid": "mol17549",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cc(S(C)(=O)=O)ccc3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cc(S(C)(=O)=O)ccc3[nH+]c12",
        "std_free_energy": -7.646897792816162,
        "relative_population": 0.21312511393131123
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(S(C)(=O)=O)ccc3nc12",
        "std_free_energy": -7.971737384796143,
        "relative_population": 0.29492437707917807
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(S(C)(=O)=O)ccc3nc12",
        "std_free_energy": -8.483396530151367,
        "relative_population": 0.49195050898951065
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cc(S(C)(=O)=O)ccc3nc12",
        "std_free_energy": -8.272849082946777,
        "relative_population": 0.35492441283637544
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(S(C)(=O)=O)ccc3[nH+]c12",
        "std_free_energy": -8.870311737060547,
        "relative_population": 0.6450755871635548
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]