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          "molfile": "\n  Marvin  01132109512D          \n\n 18 19  0  0  0  0            999 V2000\n    3.2409   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.7960   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6210   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0220   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7827   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0783   -3.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0220   -1.3570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2946   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.5725   -1.2414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    2.8682   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1538   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1538   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4418   -2.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7196   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7196   -1.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4418   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4418    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  3  2  2  0  0  0  0\n  2  9  1  0  0  0  0\n  4  3  1  0  0  0  0\n  3  7  1  0  0  0  0\n  5  4  1  0  0  0  0\n  6  5  1  0  0  0  0\n  7  8  1  0  0  0  0\n  8  9  2  0  0  0  0\n 10  9  1  0  0  0  0\n 11 10  1  0  0  0  0\n 12 11  1  0  0  0  0\n 17 11  2  0  0  0  0\n 13 12  2  0  0  0  0\n 13 14  1  0  0  0  0\n 15 14  1  0  0  0  0\n 14 16  2  0  0  0  0\n 16 17  1  0  0  0  0\n 18 17  1  0  0  0  0\nM  CHG  1   9   1\nM  END",
          "smiles": "Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N",
          "formula": "C12H17N4OS",
          "atropisomerism": "No",
          "charge": 1,
          "count": 1,
          "stereochemistry": "ACHIRAL",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
            "uuid": "9d0fc8db-acf0-44be-a107-ca0ca8ae6f83"
          },
          "defined_stereo": 0,
          "ez_centers": 0,
          "molecular_weight": "265.3561",
          "optical_activity": "NONE",
          "stereo_centers": 0
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "a0f1fb9f-5d7d-41e8-9417-a98e2357d99c",
      "version": "29",
      "structure": {
        "id": "c45b2c6b-7691-4025-8507-0c44d5632879",
        "molfile": "\n  Marvin  01132110092D          \n\n 22 22  0  0  0  0            999 V2000\n    3.5725   -1.2414    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    3.7960   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.2946   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7196   -1.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1538   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4418   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0220   -1.3570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    2.8682   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.6210   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4418   -2.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7196   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.1538   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.4418    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0220   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.2409   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.0783   -3.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000   -2.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7827   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.1166   -1.7374    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    6.3173   -1.9302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    7.3479   -0.9587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    7.6666   -2.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n 12  5  2  0  0  0  0\n 13  6  1  0  0  0  0\n 14  9  1  0  0  0  0\n 15  2  1  0  0  0  0\n 16 18  1  0  0  0  0\n 17 11  1  0  0  0  0\n 18 14  1  0  0  0  0\n  9  7  1  0  0  0  0\n 10 11  2  0  0  0  0\n  2  1  1  0  0  0  0\n  3  1  2  0  0  0  0\n  4  6  2  0  0  0  0\n  5  8  1  0  0  0  0\n  6  5  1  0  0  0  0\n  7  3  1  0  0  0  0\n  8  1  1  0  0  0  0\n  9  2  2  0  0  0  0\n 10 12  1  0  0  0  0\n 11  4  1  0  0  0  0\n 20 19  1  0  0  0  0\n 21 19  1  0  0  0  0\n 22 19  2  0  0  0  0\nM  CHG  4   1   1  19   1  20  -1  21  -1\nM  END",
        "smiles": "Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N.[N+](=O)([O-])[O-]",
        "formula": "C12H17N4OS.NO3",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "327.361",
        "optical_activity": "NONE",
        "references": [
          "2dea5f53-c2b2-4650-a1b7-54a56f26f2b5",
          "b209c50a-75d5-4a20-935f-7dc91a895332"
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      },
      "unii": "8K0I04919X"
    }
  ]
}