[
  {
    "molid": "mol20227",
    "smiles": "CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl",
        "std_free_energy": -9.340923309326172,
        "relative_population": 0.9628491172810063
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2[nH+]ccs2)=N[C@H]1c1cccc(F)c1Cl",
        "std_free_energy": 2.187800645828247,
        "relative_population": 0.0690582923129432
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1cccc(F)c1Cl",
        "std_free_energy": -0.28395456075668335,
        "relative_population": 0.8178722662292552
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl",
        "std_free_energy": 2.015735626220703,
        "relative_population": 0.08202433599644725
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2[nH+]ccs2)=N[C@H]1c1cccc(F)c1Cl",
        "std_free_energy": 8.747235298156738,
        "relative_population": 0.17575435862439034
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCOC(=O)C1=C(C[NH+]2CCOC[C@H]2C(=O)O)NC(c2nccs2)=[NH+][C@H]1c1cccc(F)c1Cl",
        "std_free_energy": 7.271047115325928,
        "relative_population": 0.7691419273140011
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)[O-])NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl",
        "std_free_energy": -9.645130157470703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "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"
      }
    ]
  }
]