KEGG   DRUG: Simetride
Entry
D01962                      Drug                                   
Name
Simetride (JAN)
Formula
C28H38N2O6
Exact mass
498.2730
Mol weight
498.61
Structure
Efficacy
Analgesic
Other DBs
CAS: 154-82-5
PubChem: 7849024
LigandBox: D01962
NIKKAJI: J10.216D
LinkDB
KCF data

ATOM        36
            1   C8x C    15.0931  -16.0732
            2   C8y C    15.0931  -17.4728
            3   C8x C    16.3051  -18.1726
            4   C8y C    17.5172  -17.4728
            5   C8y C    17.5172  -16.0732
            6   C8x C    16.3051  -15.3734
            7   O2a O    18.7311  -15.3734
            8   C1b C    19.9432  -16.0732
            9   C5a C    21.1552  -15.3734
            10  N1y N    22.3674  -16.0732
            11  C1x C    22.3674  -17.4728
            12  C1x C    23.5795  -18.1726
            13  N1y N    24.7915  -17.4728
            14  C1x C    24.7915  -16.0732
            15  C1x C    23.5795  -15.3734
            16  C5a C    26.0091  -18.1726
            17  C1b C    27.2211  -17.4728
            18  O2a O    28.4332  -18.1726
            19  C8y C    29.6453  -17.4728
            20  C8y C    30.8601  -18.1741
            21  C8x C    32.0721  -17.4743
            22  C8y C    32.0721  -16.0747
            23  C8x C    30.8574  -15.3734
            24  C8x C    29.6453  -16.0732
            25  O2a O    30.8601  -19.5722
            26  C1a C    29.6493  -20.2712
            27  C1b C    33.2870  -15.3734
            28  C1b C    34.4990  -16.0732
            29  C1a C    35.7111  -15.3734
            30  O2a O    18.7306  -18.1733
            31  C1a C    19.9441  -17.4728
            32  C1b C    13.8809  -18.1726
            33  C1b C    12.6689  -17.4728
            34  C1a C    11.4568  -18.1726
            35  O5a O    26.0104  -19.5722
            36  O5a O    21.1552  -13.9738
BOND        38
            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    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   19  24 1
            27   20  25 1
            28   25  26 1
            29   22  27 1
            30   27  28 1
            31   28  29 1
            32    4  30 1
            33   30  31 1
            34    2  32 1
            35   32  33 1
            36   33  34 1
            37   16  35 2
            38    9  36 2

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