[
  {
    "molid": "mol20318",
    "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O",
        "std_free_energy": -6.793035507202148,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc([NH2+]S(=O)(=O)Cc2cccc3c2OCCO3)c1=O",
        "std_free_energy": 1.887184977531433,
        "relative_population": 0.13416707735571992
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O",
        "std_free_energy": 1.5872478485107422,
        "relative_population": 0.18109522506328105
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O",
        "std_free_energy": 0.808721661567688,
        "relative_population": 0.3944724036783372
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O",
        "std_free_energy": 1.1154755353927612,
        "relative_population": 0.2902652939026617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]