KEGG   COMPOUND: C12954Help
Entry
C12954                      Compound                               

Name
Dilazep dihydrochloride
Formula
C31H44N2O10. 2HCl
Exact mass
676.253
Mol weight
677.6103
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 20153-98-4
PubChem: 583343
ChEBI: 31493
ChEMBL: CHEMBL1603820
NIKKAJI: J245.452A
KCF data Show

ATOM        45
            1   N1y N    28.5600  -14.3500
            2   C1x C    28.9800  -12.9500
            3   C1x C    30.1700  -12.3900
            4   C1x C    29.5400  -15.4000
            5   C1x C    31.4300  -12.8800
            6   C1x C    30.9400  -15.4000
            7   N1y N    31.7800  -14.3500
            8   C8y C    18.9000  -15.7500
            9   C8y C    18.9000  -14.3500
            10  C8x C    20.0900  -13.6500
            11  C8y C    21.2800  -14.3500
            12  C8x C    21.2800  -15.7500
            13  C8y C    20.0900  -16.4500
            14  O2a O    20.0900  -17.8500
            15  C1a C    18.9000  -18.5500
            16  O2a O    17.6400  -16.4500
            17  C1a C    16.4500  -15.7500
            18  O2a O    17.6400  -13.6500
            19  C1a C    17.6400  -12.2500
            20  C7a C    22.5400  -13.6500
            21  O7a O    23.7300  -14.3500
            22  C1b C    24.9200  -13.6500
            23  C1b C    26.1800  -14.3500
            24  C1b C    27.3700  -13.6500
            25  O6a O    22.5400  -12.2500
            26  C1b C    32.9700  -13.6500
            27  C1b C    34.1600  -14.3500
            28  C1b C    35.4200  -13.6500
            29  O7a O    36.6100  -14.3500
            30  C7a C    37.8000  -13.6500
            31  C8y C    38.9900  -14.2800
            32  O6a O    37.8000  -12.2500
            33  C8x C    38.9900  -15.7500
            34  C8y C    40.1800  -16.4500
            35  C8y C    41.4400  -15.7500
            36  C8y C    41.4400  -14.2800
            37  C8x C    40.1800  -13.5800
            38  O2a O    40.1800  -17.8500
            39  C1a C    41.4400  -18.5500
            40  O2a O    42.6300  -16.4500
            41  C1a C    43.8200  -15.7500
            42  O2a O    42.6300  -13.5800
            43  C1a C    42.6300  -12.2500
            44  X   Cl   29.4000  -17.6400
            45  X   Cl   29.4000  -17.6400
BOND        45
            1     1   2 1
            2     2   3 1
            3     1   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   7 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13   13   8 1
            14   13  14 1
            15   14  15 1
            16    8  16 1
            17   16  17 1
            18    9  18 1
            19   18  19 1
            20   11  20 1
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   20  25 2
            26   24   1 1
            27    7  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 2
            34   31  33 2
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   31  37 1
            40   34  38 1
            41   38  39 1
            42   35  40 1
            43   40  41 1
            44   36  42 1
            45   42  43 1
BRACKET     1    27.7200  -18.4100   27.7200  -16.7300
            1    30.2400  -16.7300   30.2400  -18.4100
            1  2
 ORIGINAL  1   44
 REPEAT    1   45

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