Marvin  04220920562D          

 27 29  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 17  2  0  0  0  0
 23 19  1  0  0  0  0
  2  1  1  0  0  0  0
 24  3  1  0  0  0  0
  7  2  1  0  0  0  0
  6  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
 17 15  1  0  0  0  0
 15  7  2  0  0  0  0
 16  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  3  1  0  0  0  0
 19 18  1  0  0  0  0
 18 16  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 25 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 27 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <ID>
CHEBI:3561

> <NAME>
cetirizine

> <DEFINITION>
A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively.

> <STAR>
3

> <SYNONYM>
Cetirizin

> <IUPAC_NAME>
(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid

> <INN>
cetirizinum; cetirizine; cetirizine; cetirizina

> <FORMULA>
C21H25ClN2O3

> <MASS>
388.88800

> <MONOISOTOPIC_MASS>
388.15537

> <CHARGE>
0

> <SMILES>
OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1

> <INCHI>
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)

> <INCHIKEY>
ZKLPARSLTMPFCP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
83881-51-0

> <REAXYS_REGISTRY_NUMBER>
7227333

> <CHEMIDPLUS>
83881-51-0

> <DRUGBANK_ACCESSION>
DB00341

> <KEGG_COMPOUND_ACCESSION>
C07778

> <KEGG_DRUG_ACCESSION>
D07662

> <LINCS_ACCESSION>
LSM-1544

> <WIKIPEDIA_ACCESSION>
Cetirizine

> <PUBMED_CITATION>
15850951; 20455340; 8103703

$$$$