[
  {
    "molid": "mol18328",
    "smiles": "O=C(c1cnccn1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(c1cnccn1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1",
        "std_free_energy": -7.736649513244629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(c1c[nH+]ccn1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1",
        "std_free_energy": -0.0976543128490448,
        "relative_population": 0.32339041166280075
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(c1cnccn1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)[nH+]c1",
        "std_free_energy": -0.579829216003418,
        "relative_population": 0.5237608574937578
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(c1cncc[nH+]1)N1CCC[C@H]1c1ccc(-c2cccc(Cl)c2)nc1",
        "std_free_energy": 0.6517572402954102,
        "relative_population": 0.1528487308434415
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]