[
  {
    "molid": "mol18258",
    "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1ccccn1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1ccccn1)c1ccccn1",
        "std_free_energy": -4.881612777709961,
        "relative_population": 0.8733145388409562
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C(=[NH+]\\N=C(/S)N/N=C(\\S)Nc1ccccn1)c1ccccn1",
        "std_free_energy": 3.4684207439422607,
        "relative_population": 0.05513225877718164
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1ccccn1)c1cccc[nH+]1",
        "std_free_energy": 1.2771542072296143,
        "relative_population": 0.49324279633646767
      },
      {
        "id": "1_13",
        "charge": 1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1cccc[nH+]1)c1ccccn1",
        "std_free_energy": 1.7392126321792603,
        "relative_population": 0.31073582545208345
      },
      {
        "id": "1_14",
        "charge": 1,
        "smiles": "C/C(=N\\[NH+]=C(/S)N/N=C(\\S)Nc1ccccn1)c1ccccn1",
        "std_free_energy": 2.9121456146240234,
        "relative_population": 0.09615967903067989
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C/C(=N\\[NH+]=C(/S)N/N=C(\\[S-])Nc1cccc[nH+]1)c1cccc[nH+]1",
        "std_free_energy": 10.818578720092773,
        "relative_population": 0.06625570660667814
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "C/C(=[NH+]\\[NH+]=C(/S)N/N=C(\\[S-])Nc1ccccn1)c1cccc[nH+]1",
        "std_free_energy": 9.542523384094238,
        "relative_population": 0.2373597528210143
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C/C(=[NH+]\\[NH+]=C(/S)N/N=C(\\[S-])Nc1cccc[nH+]1)c1ccccn1",
        "std_free_energy": 9.860227584838867,
        "relative_population": 0.17275471116786287
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1cccc[nH+]1)c1cccc[nH+]1",
        "std_free_energy": 10.02212905883789,
        "relative_population": 0.1469322005845962
      },
      {
        "id": "2_11",
        "charge": 2,
        "smiles": "C/C(=N\\[NH+]=C(/S)N/N=C(\\S)Nc1ccccn1)c1cccc[nH+]1",
        "std_free_energy": 10.551177978515625,
        "relative_population": 0.08656731680144407
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/S)[N-]/N=C(\\S)Nc1ccccn1)c1ccccn1",
        "std_free_energy": -2.4518396854400635,
        "relative_population": 0.07635730817631459
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/[S-])N/N=C(\\S)Nc1ccccn1)c1ccccn1",
        "std_free_energy": -4.584005355834961,
        "relative_population": 0.6439296087070276
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\[S-])Nc1ccccn1)c1ccccn1",
        "std_free_energy": -3.7416696548461914,
        "relative_population": 0.2773426418330217
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.09,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]