[
  {
    "molid": "mol20241",
    "smiles": "CN(C)CCNC(=O)c1cccc2c1nc(-c1ccc(Cl)cc1)c1ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c1[nH+]c(-c1ccc(Cl)cc1)c1ccccc12",
        "std_free_energy": -6.115483283996582,
        "relative_population": 0.07218645433504797
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c1nc(-c1ccc(Cl)cc1)c1ccccc12",
        "std_free_energy": -8.669061660766602,
        "relative_population": 0.927813545664952
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c1[nH+]c(-c1ccc(Cl)cc1)c1ccccc12",
        "std_free_energy": -0.7965279817581177,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]