Marvin  06250814342D          

 26 28  0  0  0  0            999 V2000
   -1.3750   -5.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -5.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -6.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -6.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -7.1688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -5.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -5.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -5.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -6.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -6.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -5.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -5.5187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6605   -3.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605   -4.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -4.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -3.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -4.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -3.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684   -0.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
 14  8  1  0  0  0  0
  9  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  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
 14 19  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  0  0  0  0
 26 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <ID>
CHEBI:5818

> <NAME>
hydroxyzine

> <DEFINITION>
A N-alkylpiperazine that is piperzine in which the nitrogens atoms are substituted by 2-(2-hydroxyethoxy)ethyl and (4-chlorophenyl)(phenyl)methyl groups respectively.

> <STAR>
3

> <SYNONYM>
Hydroxyzine; Hydroxyzin; Hydroxycine; Hydroxizinum; Hydroxizine; Hydroxine; Hychotine

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

> <INN>
hydroxyzinum; hydroxyzine; hidroxizina

> <FORMULA>
C21H27ClN2O2

> <MASS>
374.90406

> <MONOISOTOPIC_MASS>
374.17611

> <CHARGE>
0

> <SMILES>
OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1

> <INCHI>
InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2

> <INCHIKEY>
ZQDWXGKKHFNSQK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
321392

> <CAS_REGISTRY_NUMBER>
68-88-2

> <REAXYS_REGISTRY_NUMBER>
321392

> <CHEMIDPLUS>
68-88-2

> <DRUGBANK_ACCESSION>
DB00557

> <KEGG_COMPOUND_ACCESSION>
C07045

> <KEGG_DRUG_ACCESSION>
D08054

> <LINCS_ACCESSION>
LSM-5103

> <WIKIPEDIA_ACCESSION>
Hydroxyzine

> <PUBMED_CITATION>
15233966; 19057127; 19348661

$$$$