Marvin  06110717282D          

 26 27  0  0  0  0            999 V2000
   -3.3082    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    2.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    3.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    0.7188    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1360    0.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    2.3688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    2.7813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5951    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516    2.3688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661    2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8806    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5951    2.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3095    2.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  8  2  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
  7 15  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:38476

> <NAME>
carbosulfan

> <STAR>
3

> <SYNONYM>
Dibutylaminosulfenylcarbofuran

> <IUPAC_NAME>
2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl](methyl)carbamate

> <FORMULA>
C20H32N2O3S

> <MASS>
380.54576

> <MONOISOTOPIC_MASS>
380.21336

> <CHARGE>
0

> <SMILES>
CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12

> <INCHI>
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3

> <INCHIKEY>
JLQUFIHWVLZVTJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1397995

> <CAS_REGISTRY_NUMBER>
55285-14-8

> <CHEMIDPLUS>
55285-14-8

> <KEGG_COMPOUND_ACCESSION>
C18416

> <NIST_CHEMISTRY_WEBBOOK>
55285-14-8

$$$$