Marvin  01241114412D          

 27 29  0  0  0  0            999 V2000
   10.0986   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132   -2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842   -2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842   -2.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0986   -4.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132   -6.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132   -4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277   -5.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0988   -5.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842   -4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0988   -5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277   -5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8132   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277   -7.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5277   -8.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842   -5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6698   -5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552   -4.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554   -5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3965   -4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1934   -4.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7768   -3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1951   -8.8287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9402   -9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8603   -8.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152   -9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  6  1  0  0  0  0
 12  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
  7  5  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1  5  1  0  0  0  0
 24 15  1  0  0  0  0
 26 15  2  0  0  0  0
 25 24  1  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <ID>
CHEBI:9316

> <NAME>
sufentanil

> <DEFINITION>
An anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid.

> <STAR>
3

> <SYNONYM>
Sufentanyl; N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidyl)propionanilide; N-(4-(Methoxymethyl)-1-(2-(2-thienyl)ethyl)-4-piperidinyl)-N-phenylpropanamide

> <IUPAC_NAME>
N-{4-(methoxymethyl)-1-[2-(2-thienyl)ethyl]piperidin-4-yl}-N-phenylpropanamide

> <INN>
sufentanilum; sufentanil

> <FORMULA>
C22H30N2O2S

> <MASS>
386.55100

> <MONOISOTOPIC_MASS>
386.20280

> <CHARGE>
0

> <SMILES>
CCC(=O)N(c1ccccc1)C1(CCN(CCc2cccs2)CC1)COC

> <INCHI>
InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3

> <INCHIKEY>
GGCSSNBKKAUURC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
56030-54-7

> <REAXYS_REGISTRY_NUMBER>
499558

> <CHEMIDPLUS>
56030-54-7

> <DRUGBANK_ACCESSION>
DB00708

> <KEGG_COMPOUND_ACCESSION>
C08022

> <KEGG_DRUG_ACCESSION>
D05938

> <WIKIPEDIA_ACCESSION>
Sufentanil

> <PUBMED_CITATION>
10628901; 10945855; 11137863; 11504823; 15475572; 15828831; 16621415; 17118343; 9580589

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