KEGG   COMPOUND: C12181
Entry
C12181                      Compound                               
Name
Ismine
Formula
C15H15NO3
Exact mass
257.1052
Mol weight
257.2845
Structure
Other DBs
CAS: 1805-78-3
PubChem: 14327
ChEBI: 31723
KNApSAcK: C00028390
NIKKAJI: J13.062A
LinkDB
KCF data

ATOM        19
            1   C8x C    27.2367  -21.3090
            2   C8x C    27.2367  -18.5055
            3   C8x C    32.1550  -18.5305
            4   C8x C    32.0965  -17.1324
            5   C8x C    30.8915  -16.4235
            6   C8x C    29.6749  -17.1125
            7   C8y C    26.0198  -20.6081
            8   C8y C    26.0165  -19.2059
            9   O2x O    24.6819  -18.7756
            10  C1x C    23.8605  -19.9120
            11  O2x O    24.6873  -21.0447
            12  C8y C    28.4405  -19.2064
            13  C8y C    28.4405  -20.6081
            14  C1b C    29.6545  -21.3090
            15  N1b N    30.8684  -20.6081
            16  C8y C    30.8684  -19.2064
            17  C8y C    29.6545  -18.5055
            18  C1a C    32.0824  -21.3090
            19  O1a O    29.6545  -22.7108
BOND        21
            1     1  13 2
            2    12   2 2
            3     7   8 2
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11   7 1
            8    16   3 1
            9     3   4 2
            10    4   5 1
            11    5   6 2
            12    6  17 1
            13    2   8 1
            14   12  13 1
            15   13  14 1
            16   15  16 1
            17   16  17 2
            18   17  12 1
            19   15  18 1
            20    7   1 1
            21   14  19 1

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