KEGG   DRUG: Metamizole
Entry
D08188                      Drug                                   

Name
Metamizole;
Methamizole;
Dolemicin (TN)
Formula
C13H17N3O4S
Exact mass
311.094
Mol weight
311.3568
Structure
Simcomp
Efficacy
Analgesic, Antipyretic
Other DBs
CAS: 50567-35-6
PubChem: 96024878
ChEBI: 62088
ChEMBL: CHEMBL461522
LigandBox: D08188
KCF data

ATOM        21
            1   C8x C    18.8300  -18.8300
            2   C8x C    18.8300  -20.2300
            3   C8x C    20.0200  -20.8600
            4   C8x C    21.2800  -20.2300
            5   C8y C    21.2800  -18.8300
            6   C8x C    20.0200  -18.1300
            7   N4y N    22.4700  -18.1300
            8   N4y N    22.4700  -16.7300
            9   C1a C    21.2800  -16.0300
            10  C8y C    23.8000  -18.5500
            11  C8y C    24.6400  -17.4300
            12  C8y C    23.8000  -16.3100
            13  N1c N    26.0400  -17.4300
            14  O5x O    24.2200  -19.8800
            15  C1a C    24.2200  -14.9800
            16  C1a C    26.6700  -16.0300
            17  C1b C    26.7400  -18.6200
            18  S4a S    28.0700  -18.6200
            19  O1d O    29.4700  -18.6200
            20  O1d O    28.0700  -17.2200
            21  O1d O    28.0700  -20.0200
BOND        22
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    7  10 1
            11   10  11 1
            12   11  12 2
            13    8  12 1
            14   11  13 1
            15   10  14 2
            16   12  15 1
            17   13  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 1
            21   18  20 2
            22   18  21 2

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