25 27  0  0  0  0  0  0  0  0999 V2000
   12.0400  -20.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0400  -22.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2524  -23.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4649  -22.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4649  -20.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2524  -20.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7024  -20.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9149  -20.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6960  -23.0410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8276  -23.0300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9149  -22.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1274  -23.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3398  -22.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3398  -20.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1273  -20.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5324  -23.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7449  -22.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9573  -23.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1697  -22.3300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7449  -20.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9573  -24.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4322  -22.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -21.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6661  -20.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3143  -20.9556    0.0000 C   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
  5  7  1  0     0  0
  7  8  1  0     0  0
  4  9  1  0     0  0
  2 10  1  0     0  0
  8 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
  8 15  1  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 17 20  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 19 25  1  0     0  0
M  END
> <ID>
CHEBI:82198

> <NAME>
Isoxapyrifop

> <STAR>
2

> <FORMULA>
C17H16Cl2N2O4

> <MASS>
383.22600

> <MONOISOTOPIC_MASS>
382.04871

> <CHARGE>
0

> <SMILES>
CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1

> <INCHI>
InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3

> <INCHIKEY>
ANFHKXSOSRDDRQ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
87757-18-4

> <KEGG_COMPOUND_ACCESSION>
C19073

$$$$