[
  {
    "molid": "mol21363",
    "smiles": "N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1",
        "std_free_energy": -4.017827033996582,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3[NH3+])c2)cs1",
        "std_free_energy": -6.130186080932617,
        "relative_population": 0.17039578041187728
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH2+])Nc1nc(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1",
        "std_free_energy": -7.198453903198242,
        "relative_population": 0.4959086188258495
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)Nc1nc(-c2cccc([NH2+]c3n[s+]([O-])nc3N)c2)cs1",
        "std_free_energy": -6.492869853973389,
        "relative_population": 0.24488963123436397
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)Nc1[nH+]c(-c2cccc(Nc3n[s+]([O-])nc3N)c2)cs1",
        "std_free_energy": -5.478516101837158,
        "relative_population": 0.08880596952790919
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]