[
  {
    "molid": "mol20478",
    "smiles": "CC(=O)N(C)c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(C)c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": -6.944400787353516,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N(C)c1nc2nc(C)[nH+]cc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 1.5900037288665771,
        "relative_population": 0.4127665925960315
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N(C)c1nc2[nH+]c(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 1.503260850906372,
        "relative_population": 0.4501699418658956
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N(C)c1[nH+]c2nc(C)ncc2cc1-c1c(Cl)cccc1Cl",
        "std_free_energy": 2.692441940307617,
        "relative_population": 0.13706346553807291
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]