[
  {
    "molid": "mol17546",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(F)c3nc12",
        "std_free_energy": -7.776762962341309,
        "relative_population": 0.29866030699030055
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12",
        "std_free_energy": -8.395917892456055,
        "relative_population": 0.5547190451606651
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3[nH+]c12",
        "std_free_energy": -7.065304756164551,
        "relative_population": 0.14662064784903434
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3[nH+]c12",
        "std_free_energy": -8.973335266113281,
        "relative_population": 0.7200408005360747
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(F)c3nc12",
        "std_free_energy": -8.028671264648438,
        "relative_population": 0.2799591994638103
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]