Marvin  01310815472D          
 
 32 36  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    3.7125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2135    4.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    2.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  1  1  0  0  0  0
  7  2  1  0  0  0  0
  3  2  2  0  0  0  0
 10  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  2  0  0  0  0
  4  5  1  0  0  0  0
 14  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  2  0  0  0  0
 23 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <ID>
CHEBI:5959

> <NAME>
irbesartan

> <DEFINITION>
A  biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension.

> <STAR>
3

> <SYNONYM>
Irbesartan; BMS 186295; 2-butyl-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one

> <IUPAC_NAME>
2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one

> <INN>
irbesartan

> <BRAND_NAME>
Avapro

> <FORMULA>
C25H28N6O

> <MASS>
428.52966

> <MONOISOTOPIC_MASS>
428.23246

> <CHARGE>
0

> <SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1

> <INCHI>
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

> <INCHIKEY>
YOSHYTLCDANDAN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6620400

> <CAS_REGISTRY_NUMBER>
138402-11-6

> <REAXYS_REGISTRY_NUMBER>
6620400

> <CHEMIDPLUS>
138402-11-6

> <DRUGBANK_ACCESSION>
DB01029

> <KEGG_COMPOUND_ACCESSION>
C07469

> <KEGG_DRUG_ACCESSION>
D00523

> <LINCS_ACCESSION>
LSM-3338

> <WIKIPEDIA_ACCESSION>
Irbesartan

> <PUBMED_CITATION>
15101793; 15210574; 15526904

$$$$