KEGG   DRUG: Difethiarol
Entry
D09807                      Drug                                   

Name
Difethiarol (JAN);
Difethialone
Formula
C31H23BrO2S
Exact mass
538.0602
Mol weight
539.4821
Structure
Simcomp
Class
Cardiovascular agent
 DG01708  Coumarin anticoagulant
  DG01759  Dicumarol type coumarin derivative
 DG01950  Antithrombotic agent
  DG01708  Coumarin anticoagulant
   DG01759  Dicumarol type coumarin derivative
Remark
Same as: C18695
Efficacy
Anticoagulant, Rodenticide
Interaction
Other DBs
CAS: 104653-34-1
PubChem: 124490547
ChEMBL: CHEMBL3188653
LigandBox: D09807
LinkDB
KCF data

ATOM        35
            1   C1y C    18.6200  -15.8200
            2   C1x C    18.6200  -14.4200
            3   C8y C    17.4300  -13.7200
            4   C8y C    16.1700  -14.4200
            5   C1y C    16.1700  -15.8200
            6   C1x C    17.4300  -16.5200
            7   C8x C    17.4300  -12.3200
            8   C8x C    16.1700  -11.6200
            9   C8x C    14.9800  -12.3200
            10  C8x C    14.9800  -13.7200
            11  C8y C    14.9800  -16.5200
            12  C8y C    13.7900  -15.8200
            13  C8y C    12.5300  -16.5200
            14  C8y C    12.5300  -17.9200
            15  S2x S    13.7200  -18.6200
            16  C8y C    14.9800  -17.9200
            17  C8x C    11.3400  -15.8200
            18  C8x C    10.1500  -16.5200
            19  C8x C    10.1500  -17.9200
            20  C8x C    11.3400  -18.6200
            21  O5x O    16.1700  -18.6200
            22  O1a O    13.7900  -14.4200
            23  C8y C    19.8100  -16.5200
            24  C8x C    19.8100  -17.9200
            25  C8x C    21.0700  -18.6200
            26  C8y C    22.2600  -17.9200
            27  C8x C    22.2600  -16.5200
            28  C8x C    21.0700  -15.8200
            29  C8y C    23.4500  -18.6200
            30  C8x C    23.4500  -20.0200
            31  C8x C    24.7100  -20.7200
            32  C8y C    25.9000  -20.0200
            33  C8x C    25.9000  -18.6200
            34  C8x C    24.7100  -17.9200
            35  X   Br   27.0900  -20.7200
BOND        40
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     3   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    4  10 2
            12    5  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 1
            18   11  16 1
            19   13  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   14  20 1
            24   16  21 2
            25   12  22 1
            26    1  23 1
            27   23  24 1
            28   24  25 2
            29   25  26 1
            30   26  27 2
            31   27  28 1
            32   23  28 2
            33   26  29 1
            34   29  30 1
            35   30  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   29  34 2
            40   32  35 1

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