ISISHOST03240423192D 1   1.00000     0.00000  7430

  5  4  0     0  0            999 V2000
   -0.0241   -0.3345    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7069    0.0552    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6586    0.0517    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3862   -0.3345    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4586    0.5621    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
M  END
> <ID>
CHEBI:8475

> <NAME>
Propanethial S-oxide

> <STAR>
2

> <SYNONYM>
Thiopropanal S-oxide; Propanethial S-oxide

> <FORMULA>
C3H6OS

> <MASS>
90.145

> <MONOISOTOPIC_MASS>
90.01394

> <CHARGE>
0

> <SMILES>
CCC=S=O

> <INCHI>
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3

> <INCHIKEY>
BAZSXBOAXJLRNH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
32157-29-2

> <HMDB_ACCESSION>
HMDB0040346

> <KEGG_COMPOUND_ACCESSION>
C08389

> <KNAPSACK_ACCESSION>
C00001266

$$$$