16 15  0  0  0  0  0  0  0  0999 V2000
   16.0524  -18.3400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2649  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4773  -18.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6897  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9022  -18.3400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.1146  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -18.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5395  -17.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7746  -18.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5396  -16.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3270  -19.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1018  -20.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5267  -20.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1146  -16.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4773  -19.7400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2649  -16.2402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  8 10  1  0     0  0
  7 11  1  0     0  0
 11 12  1  0     0  0
 11 13  1  0     0  0
  6 14  2  0     0  0
  3 15  1  0     0  0
  2 16  1  0     0  0
M  END
> <ID>
CHEBI:81978

> <NAME>
Tri-allate

> <STAR>
2

> <SYNONYM>
Triallate

> <FORMULA>
C10H16Cl3NOS

> <MASS>
304.66400

> <MONOISOTOPIC_MASS>
303.00182

> <CHARGE>
0

> <SMILES>
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl

> <INCHI>
InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3

> <INCHIKEY>
MWBPRDONLNQCFV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2303-17-5

> <KEGG_COMPOUND_ACCESSION>
C18813

> <LINCS_ACCESSION>
LSM-25662

$$$$