[
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    "molid": "mol20301",
    "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": -1.6976021528244019,
        "relative_population": 0.23280571592172886
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": -2.2417917251586914,
        "relative_population": 0.4011734353134854
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": -1.0881963968276978,
        "relative_population": 0.1265703794173303
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": -1.3443164825439453,
        "relative_population": 0.16351726779796247
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": -0.5772519111633301,
        "relative_population": 0.07593320154949304
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": 9.725439071655273,
        "relative_population": 0.12487536418122373
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": 9.150538444519043,
        "relative_population": 0.2218977700334355
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc([NH2+]CCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": 8.602261543273926,
        "relative_population": 0.383942837838705
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "Cc1[nH+]c(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O",
        "std_free_energy": 9.994413375854492,
        "relative_population": 0.0954251193290475
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]