[
  {
    "molid": "mol141",
    "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1",
        "std_free_energy": -4.149601459503174,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1",
        "std_free_energy": -9.735546112060547,
        "relative_population": 0.9747461798819627
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N-]S(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1",
        "std_free_energy": 6.181878089904785,
        "relative_population": 0.9925986395682638
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]