[
  {
    "molid": "mol17587",
    "smiles": "CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1",
        "std_free_energy": -6.409233093261719,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)[nH+]1",
        "std_free_energy": 2.3205769062042236,
        "relative_population": 0.45732120418004296
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOP(=S)(OCC)Oc1cc(C)[nH+]c(C(C)C)n1",
        "std_free_energy": 2.1494452953338623,
        "relative_population": 0.542678795819957
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]