[
  {
    "molid": "mol19279",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2Nc3cc(Cl)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2[C@H]2Nc3cc(Cl)c(S([NH-])(=O)=O)cc3S(=O)(=O)N2)cc1",
        "std_free_energy": 1.347009539604187,
        "relative_population": 0.47574211747818396
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2[C@@H]2[N-]S(=O)(=O)c3cc(S(N)(=O)=O)c(Cl)cc3N2)cc1",
        "std_free_energy": 1.2499017715454102,
        "relative_population": 0.524257882521816
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2[C@@H]2[N-]S(=O)(=O)c3cc(S([NH-])(=O)=O)c(Cl)cc3N2)cc1",
        "std_free_energy": 6.583051681518555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]