[
  {
    "molid": "mol587",
    "smiles": "CN/C(=N/CCSCc1nc[nH]c1C)NC#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN/C(=N/CCSCc1nc[nH]c1C)NC#N",
        "std_free_energy": -5.197746276855469,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN/C(=N/CCSCc1[nH+]c[nH]c1C)NC#N",
        "std_free_energy": -6.371847152709961,
        "relative_population": 0.8475331264590039
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN/C(NC#N)=[NH+]/CCSCc1nc[nH]c1C",
        "std_free_energy": -4.656464576721191,
        "relative_population": 0.15246687354099614
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN/C(NC#N)=[NH+]/CCSCc1[nH+]c[nH]c1C",
        "std_free_energy": -3.6252403259277344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 6.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]