[
  {
    "molid": "mol3353",
    "smiles": "N=C(N)NS(=O)(=O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": -5.8838677406311035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 0.2027033567428589,
        "relative_population": 0.46789467965654885
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)NS(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 0.0741051435470581,
        "relative_population": 0.532105320343451
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])NS(=O)(=O)c1ccc([NH3+])cc1",
        "std_free_energy": 10.202041625976562,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[N-]=C(N)NS(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 0.9117035269737244,
        "relative_population": 0.8792295578243747
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N=C(N)[N-]S(=O)(=O)c1ccc(N)cc1",
        "std_free_energy": 2.896857976913452,
        "relative_population": 0.12077044217562524
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 11.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.48,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]