[
  {
    "molid": "mol20226",
    "smiles": "COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl",
        "std_free_energy": -9.07371711730957,
        "relative_population": 0.9793817848398536
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)cc1Cl",
        "std_free_energy": 1.4421237707138062,
        "relative_population": 0.11560108489905237
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl",
        "std_free_energy": 2.2167885303497314,
        "relative_population": 0.053275714076968975
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl",
        "std_free_energy": -0.5040923953056335,
        "relative_population": 0.8094552634382675
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=[NH+][C@H]1c1ccc(F)cc1Cl",
        "std_free_energy": 10.087088584899902,
        "relative_population": 0.06287837410653345
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=N[C@H]1c1ccc(F)cc1Cl",
        "std_free_energy": 8.902327537536621,
        "relative_population": 0.20560633349956908
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl",
        "std_free_energy": 7.6721415519714355,
        "relative_population": 0.7035573003516059
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl",
        "std_free_energy": -9.524286270141602,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]