20 20  0  0  0  0  0  0  0  0999 V2000
   26.6000  -16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6000  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7900  -19.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9800  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9800  -16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7900  -16.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3400  -16.2400    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   25.3400  -19.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7900  -20.4400    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   30.2400  -16.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4300  -15.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1276  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9151  -19.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7027  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4903  -19.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2778  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0654  -19.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8530  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6405  -19.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1276  -16.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  1  7  1  0     0  0
  2  8  1  0     0  0
  3  9  1  0     0  0
  5 10  1  0     0  0
 10 11  3  0     0  0
  8 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 12 20  2  0     0  0
M  END
> <ID>
CHEBI:81928

> <NAME>
Ioxynil octanoate

> <STAR>
2

> <FORMULA>
C15H17I2NO2

> <MASS>
497.10990

> <MONOISOTOPIC_MASS>
496.93487

> <CHARGE>
0

> <SMILES>
CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N

> <INCHI>
InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

> <INCHIKEY>
QBEXFUOWUYCXNI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
3861-47-0

> <KEGG_COMPOUND_ACCESSION>
C18740

$$$$