KEGG   COMPOUND: C08457
Entry
C08457                      Compound                               
Name
1-Phenyl-5-heptene-1,3-diyne;
Benzene, 5-heptene-1,3-diynyl-
Formula
C13H10
Exact mass
166.0783
Mol weight
166.22
Structure
Other DBs
CAS: 13678-98-3
PubChem: 10650
ChEBI: 668
KNApSAcK: C00001291
NIKKAJI: J1.575.202E
LinkDB
KCF data

ATOM        13
            1   C8y C    24.7100  -19.6000
            2   C3b C    26.1100  -19.6000
            3   C8x C    24.0100  -20.7900
            4   C8x C    24.0100  -18.3400
            5   C3b C    27.5100  -19.6000
            6   C8x C    22.6100  -20.7900
            7   C8x C    22.6100  -18.3400
            8   C3b C    28.9100  -19.6000
            9   C8x C    21.9100  -19.6000
            10  C3b C    30.3100  -19.6000
            11  C2b C    31.7100  -19.6000
            12  C2b C    32.9000  -18.9000
            13  C1a C    34.0900  -19.6000
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 3
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 3
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    7   9 1

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