[
  {
    "molid": "mol10375",
    "smiles": "CCCc1cc(=O)[nH]c(=S)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1cc(=O)[nH]c(=S)[nH]1",
        "std_free_energy": -6.566703796386719,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1cc(=[OH+])[nH]c(=S)[nH]1",
        "std_free_energy": 9.804960250854492,
        "relative_population": 0.9874045466514675
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCc1cc(=[OH+])[nH]c(=[SH+])[nH]1",
        "std_free_energy": 16.278011322021484,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCc1cc(=O)[n-]c(=S)[nH]1",
        "std_free_energy": -2.892286777496338,
        "relative_population": 0.21159964531617448
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCc1cc(=O)[nH]c(=S)[n-]1",
        "std_free_energy": -4.207596778869629,
        "relative_population": 0.7884003546838255
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -6.53999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -4.21999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]