Marvin  12090913172D          

 30 32  0  0  0  0            999 V2000
   15.5925  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -12.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -13.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925  -13.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -13.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -12.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -11.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -11.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913  -10.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913   -9.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900  -10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300  -11.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7463  -12.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2313  -12.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -12.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375  -11.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925  -14.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2938  -14.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363  -14.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -15.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3563  -14.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1088  -13.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2838  -13.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6963  -15.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0575  -14.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7588  -14.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  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
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:2569

> <NAME>
alfentanil

> <DEFINITION>
A member of the class of piperidines that is piperidine having a 2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl group at the 1-position as well as N-phenylpropanamido- and methoxymethyl groups at the 4-position.

> <STAR>
3

> <SYNONYM>
N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide; Alfentanyl

> <IUPAC_NAME>
N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide

> <INN>
alfentanilum; alfentanil

> <FORMULA>
C21H32N6O3

> <MASS>
416.51720

> <MONOISOTOPIC_MASS>
416.25359

> <CHARGE>
0

> <SMILES>
CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC

> <INCHI>
InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3

> <INCHIKEY>
IDBPHNDTYPBSNI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1188293

> <CAS_REGISTRY_NUMBER>
71195-58-9

> <REAXYS_REGISTRY_NUMBER>
1188293

> <CHEMIDPLUS>
71195-58-9

> <DRUGBANK_ACCESSION>
DB00802

> <KEGG_COMPOUND_ACCESSION>
C08005

> <KEGG_DRUG_ACCESSION>
D07122

> <WIKIPEDIA_ACCESSION>
Alfentanil

> <PUBMED_CITATION>
11240593; 11999595; 16621415; 23446076

$$$$