[
  {
    "molid": "mol17556",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc(N)cc4)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc([NH3+])cc4)c3nc12",
        "std_free_energy": -7.455148220062256,
        "relative_population": 0.13542896941608948
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc(N)cc4)c3[nH+]c12",
        "std_free_energy": -7.772460460662842,
        "relative_population": 0.18600239175388392
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccc(N)cc4)c3nc12",
        "std_free_energy": -8.318131446838379,
        "relative_population": 0.3209965959953436
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc(N)cc4)c3nc12",
        "std_free_energy": -8.426037788391113,
        "relative_population": 0.35757204283468297
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(-c4ccc(N)cc4)c3nc12",
        "std_free_energy": -9.619946479797363,
        "relative_population": 0.4167885589492944
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(-c4ccc(N)cc4)c3[nH+]c12",
        "std_free_energy": -9.882732391357422,
        "relative_population": 0.5420536337947126
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]