[
  {
    "molid": "mol16286",
    "smiles": "NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1",
        "std_free_energy": -5.381591320037842,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(N)=[NH+]c1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1",
        "std_free_energy": -5.62210750579834,
        "relative_population": 0.9473405164501985
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)/N=C(\\N)CCSCc1csc(N=C(N)N)n1",
        "std_free_energy": 1.0848240852355957,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]C([NH-])=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1",
        "std_free_energy": 7.901803970336914,
        "relative_population": 0.35790753543223597
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[NH-]C(N)=Nc1nc(CSCC/C(N)=N/S([NH-])(=O)=O)cs1",
        "std_free_energy": 9.202146530151367,
        "relative_population": 0.09750777440483703
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[NH-]C(N)=Nc1nc(CSCC/C([NH-])=N/S(N)(=O)=O)cs1",
        "std_free_energy": 7.515174865722656,
        "relative_population": 0.5268436244653096
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]