[
  {
    "molid": "mol17074",
    "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -3.155488967895508,
        "relative_population": 0.056713720280202405
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1",
        "std_free_energy": -3.1111457347869873,
        "relative_population": 0.054253794170579496
      },
      {
        "id": "0_11",
        "charge": 0,
        "smiles": "CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1",
        "std_free_energy": -3.717759609222412,
        "relative_population": 0.09951285213793376
      },
      {
        "id": "0_22",
        "charge": 0,
        "smiles": "CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)O)cc1",
        "std_free_energy": -3.9027259349823,
        "relative_population": 0.11973166678128053
      },
      {
        "id": "0_23",
        "charge": 0,
        "smiles": "CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -4.0005645751953125,
        "relative_population": 0.13203826527337492
      },
      {
        "id": "0_26",
        "charge": 0,
        "smiles": "CN(Cc1cnc2nc(N)[nH+]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -5.080465316772461,
        "relative_population": 0.3887717889188562
      },
      {
        "id": "1_12",
        "charge": 1,
        "smiles": "CN(Cc1cnc2[nH+]c(N)nc([NH3+])c2[nH+]1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": 3.9468812942504883,
        "relative_population": 0.8989269956251698
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc(N)nc([NH3+])c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -11.315778732299805,
        "relative_population": 0.3410506231984307
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CN(Cc1cnc2[nH+]c(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -11.178363800048828,
        "relative_population": 0.29726261959174416
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc([NH3+])nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -10.278892517089844,
        "relative_population": 0.12092187866051797
      },
      {
        "id": "-1_9",
        "charge": -1,
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)[O-])cc1",
        "std_free_energy": -10.194008827209473,
        "relative_population": 0.11108115011312017
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1",
        "std_free_energy": -11.457862854003906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.68,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]