KEGG   COMPOUND: C08289
Entry
C08289                      Compound                               
Name
Isowillardiine
Formula
C7H9N3O4
Exact mass
199.0593
Mol weight
199.1641
Structure
Other DBs
CAS: 21381-33-9
PubChem: 10487
ChEBI: 6072
KNApSAcK: C00001375
NIKKAJI: J15.311G
LinkDB
KCF data

ATOM        14
            1   N4y N    26.8100  -19.4600
            2   C1b C    28.0000  -18.7600
            3   C8y C    26.8100  -20.7900
            4   C8y C    25.6200  -18.7600
            5   C1c C    29.2600  -19.4600
            6   C8x C    25.6200  -21.5600
            7   O5x O    28.2100  -21.4200
            8   N4x N    24.3600  -19.4600
            9   O5x O    25.6200  -17.2900
            10  C6a C    30.4500  -18.7600
            11  N1a N    29.2600  -20.8600
            12  C8x C    24.3600  -20.8600
            13  O6a O    31.6400  -19.4600
            14  O6a O    30.4500  -17.3600
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 2
            12   10  13 1
            13   10  14 2
            14    8  12 1

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