[
  {
    "molid": "mol18257",
    "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1cccc(Cl)c1Cl)c1ccccn1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1cccc(Cl)c1Cl)c1ccccn1",
        "std_free_energy": -5.0634613037109375,
        "relative_population": 0.9744086038937743
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C(=N\\[NH+]=C(/S)N/N=C(\\S)Nc1cccc(Cl)c1Cl)c1ccccn1",
        "std_free_energy": 5.037075996398926,
        "relative_population": 0.2051161291243146
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1cccc(Cl)c1Cl)c1cccc[nH+]1",
        "std_free_energy": 3.8586864471435547,
        "relative_population": 0.6664504888317688
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "C/C(=[NH+]\\N=C(/S)N/N=C(\\S)Nc1cccc(Cl)c1Cl)c1ccccn1",
        "std_free_energy": 5.850635051727295,
        "relative_population": 0.09092338664829683
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/[S-])N/N=C(\\S)Nc1cccc(Cl)c1Cl)c1ccccn1",
        "std_free_energy": -5.427225589752197,
        "relative_population": 0.6809312738944912
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\[S-])Nc1cccc(Cl)c1Cl)c1ccccn1",
        "std_free_energy": -4.532661437988281,
        "relative_population": 0.27835498676063786
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]