Marvin  07051015402D          

 33 37  0  0  1  0            999 V2000
   14.3080  -42.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7671  -43.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6388  -42.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3127  -41.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948  -43.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4661  -43.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271  -44.9882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5421  -45.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4321  -44.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1753  -45.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1753  -46.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271  -47.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789  -46.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4789  -49.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3271  -48.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6307  -48.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6307  -47.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8956  -47.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6774  -48.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8956  -49.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921  -41.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5218  -40.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7053  -38.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4917  -40.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9491  -38.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9791  -39.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7655  -40.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380  -42.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1507  -43.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667  -41.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2080  -40.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5207  -40.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0428  -43.7195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 17 13  1  0  0  0  0
 16 14  1  0  0  0  0
 15 14  2  0  0  0  0
 17 16  2  0  0  0  0
 20 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 22 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  2  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 21 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 21  1  0  0  0  0
 32 31  2  0  0  0  0
  2 33  1  1  0  0  0
M  END
> <ID>
CHEBI:391960

> <NAME>
darifenacin

> <DEFINITION>
2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a  2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence.

> <STAR>
3

> <SYNONYM>
DARIFENACIN; (S)-1-(2-(2,3-dihydro-5-benzofuranyl)ethyl)-alpha,alpha-diphenyl-3-pyrrolidineacetamide

> <IUPAC_NAME>
2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide

> <INN>
darifenacin

> <FORMULA>
C28H30N2O2

> <MASS>
426.55000

> <MONOISOTOPIC_MASS>
426.23073

> <CHARGE>
0

> <SMILES>
[H][C@]1(CCN(CCc2ccc3OCCc3c2)C1)C(C(N)=O)(c1ccccc1)c1ccccc1

> <INCHI>
InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1

> <INCHIKEY>
HXGBXQDTNZMWGS-RUZDIDTESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8449641

> <CAS_REGISTRY_NUMBER>
133099-04-4

> <CHEMIDPLUS>
133099-04-4

> <DRUGBANK_ACCESSION>
DB00496

> <KEGG_DRUG_ACCESSION>
D03654

> <LINCS_ACCESSION>
LSM-5995

> <WIKIPEDIA_ACCESSION>
Darifenacin

> <PUBMED_CITATION>
11831911; 14616424

$$$$