Marvin  07230716142D          

 19 20  0  0  0  0            999 V2000
    0.1609    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  7  1  0  0  0  0
  7 10  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 18 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <ID>
CHEBI:16959

> <NAME>
albendazole S-oxide

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2546; CHEBI:13752; CHEBI:22287

> <SYNONYM>
Rycobendazole; Ricobendazole; albendazole sulfoxide; albendazole S-oxide; Albendazole S-oxide; albendazole oxide; (+-)-albendazole sulfoxide

> <IUPAC_NAME>
methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate

> <FORMULA>
C12H15N3O3S

> <MASS>
281.33192

> <MONOISOTOPIC_MASS>
281.08341

> <CHARGE>
0

> <SMILES>
CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1

> <INCHI>
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <INCHIKEY>
VXTGHWHFYNYFFV-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
677664

> <CAS_REGISTRY_NUMBER>
54029-12-8

> <CHEMIDPLUS>
54029-12-8

> <KEGG_COMPOUND_ACCESSION>
C02809

> <KEGG_DRUG_ACCESSION>
D07106

$$$$