[
  {
    "molid": "mol16984",
    "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C",
        "std_free_energy": -4.3644232749938965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)[nH+]2)c(OC)cc1N(C)CCN(C)C",
        "std_free_energy": -6.78572940826416,
        "relative_population": 0.06389880144057171
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc([NH2+]c2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C",
        "std_free_energy": -7.554478645324707,
        "relative_population": 0.13783396952852406
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CC[NH+](C)C",
        "std_free_energy": -9.090550422668457,
        "relative_population": 0.6404183398397607
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1[NH+](C)CCN(C)C",
        "std_free_energy": -6.852481842041016,
        "relative_population": 0.06830978615192532
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2nc(-c3cnn4ccccc34)c(Cl)c[nH+]2)c(OC)cc1N(C)CCN(C)C",
        "std_free_energy": -6.881457328796387,
        "relative_population": 0.07031805016343594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]