Marvin  07230716132D          

 18 19  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
   -1.9825   -0.8250    0.0000 S   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  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 15  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:16664

> <NAME>
albendazole

> <DEFINITION>
A carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a propylsulfanyl group at position 5. It is commonly used in the treatment of parasitic worm infestations.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:13751; CHEBI:22286; CHEBI:2545

> <SYNONYM>
Zentel; Valbazen; Proftril; O-methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate; Eskazole; Albenza; albendazole; Albendazole; 5-(propylthio)-2-carbomethoxyaminobenzimidazole; (5-(propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester

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

> <FORMULA>
C12H15N3O2S

> <MASS>
265.33252

> <MONOISOTOPIC_MASS>
265.08850

> <CHARGE>
0

> <SMILES>
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1

> <INCHI>
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <INCHIKEY>
HXHWSAZORRCQMX-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
752696

> <CAS_REGISTRY_NUMBER>
54965-21-8

> <REAXYS_REGISTRY_NUMBER>
752696

> <CHEMIDPLUS>
54965-21-8

> <DRUGBANK_ACCESSION>
DB00518

> <KEGG_COMPOUND_ACCESSION>
C01779

> <KEGG_DRUG_ACCESSION>
D00134

> <LINCS_ACCESSION>
LSM-3782

> <METACYC_ACCESSION>
ALBENDAZOLE

> <PESTICIDES_ACCESSION>
albendazole

> <WIKIPEDIA_ACCESSION>
Albendazole

> <PUBMED_CITATION>
22152396; 24403707; 24411094

$$$$