
 cetirizine

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.1619    1.2623   -0.3410 C   0  0  0  0  0
   -0.2982    1.4346    0.1584 C   0  0  0  0  0
   -1.1844    0.3294   -0.2285 N   0  0  0  0  0
   -0.5684   -0.9847    0.0370 C   0  0  0  0  0
    0.8813   -1.0935   -0.4857 C   0  0  0  0  0
    1.7883   -0.0359    0.0053 N   0  0  0  0  0
    2.0409   -0.1154    1.4589 C   0  0  0  0  0
    2.8044   -1.3682    1.9167 C   0  0  0  0  0
    2.9415   -1.3200    3.3408 O   0  0  0  0  0
    3.6343   -2.4559    3.8400 C   0  0  0  0  0
    3.6706   -2.4487    5.3556 C   0  0  0  0  0
    4.6064   -2.1049    6.0590 O   0  0  0  0  0
    2.5190   -2.8790    5.9148 O   0  0  0  0  0
   -2.5820    0.3963    0.2693 C   0  0  0  0  0
   -2.7914    0.1785    1.7775 C   0  0  0  0  0
   -2.4216    1.1075    2.7623 C   0  0  0  0  0
   -2.5915    0.8309    4.1233 C   0  0  0  0  0
   -3.1333   -0.3838    4.5297 C   0  0  0  0  0
   -3.5123   -1.3212    3.5762 C   0  0  0  0  0
   -3.3466   -1.0420    2.2171 C   0  0  0  0  0
   -3.4160    1.5136   -0.3786 C   0  0  0  0  0
   -4.2499    1.1930   -1.4711 C   0  0  0  0  0
   -5.0283    2.1663   -2.1048 C   0  0  0  0  0
   -4.9792    3.4827   -1.6623 C   0  0  0  0  0
   -4.1557    3.8315   -0.5972 C   0  0  0  0  0
   -3.3784    2.8544    0.0362 C   0  0  0  0  0
   -5.9322    4.6853   -2.4393 Cl  0  0  0  0  0
    1.1741    1.3677   -1.4344 H   0  0  0  0  0
    1.7776    2.0879    0.0378 H   0  0  0  0  0
   -0.6675    2.3754   -0.2617 H   0  0  0  0  0
   -0.2610    1.5545    1.2432 H   0  0  0  0  0
   -0.5700   -1.2140    1.1086 H   0  0  0  0  0
   -1.1564   -1.7671   -0.4585 H   0  0  0  0  0
    1.2817   -2.0875   -0.2607 H   0  0  0  0  0
    0.8625   -1.0437   -1.5834 H   0  0  0  0  0
    1.1196   -0.0363    2.0481 H   0  0  0  0  0
    2.6459    0.7511    1.7592 H   0  0  0  0  0
    3.7964   -1.3991    1.4518 H   0  0  0  0  0
    2.2556   -2.2784    1.6564 H   0  0  0  0  0
    4.6659   -2.4600    3.4723 H   0  0  0  0  0
    3.1511   -3.3839    3.5122 H   0  0  0  0  0
    2.6734   -2.7753    6.8768 H   0  0  0  0  0
   -3.0362   -0.5031   -0.1735 H   0  0  0  0  0
   -1.9777    2.0611    2.4995 H   0  0  0  0  0
   -2.2902    1.5659    4.8661 H   0  0  0  0  0
   -3.2558   -0.5991    5.5874 H   0  0  0  0  0
   -3.9320   -2.2737    3.8878 H   0  0  0  0  0
   -3.6445   -1.8013    1.4963 H   0  0  0  0  0
   -4.2969    0.1711   -1.8439 H   0  0  0  0  0
   -5.6633    1.8883   -2.9414 H   0  0  0  0  0
   -4.1074    4.8617   -0.2547 H   0  0  0  0  0
   -2.7359    3.1722    0.8490 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 42  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
cetirizine

>  <PubChem CID>
2678

>  <Formula>
C21H25ClN2O3

>  <Molecular Weight>
388.892000

>  <IUPAC Name>
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
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)

>  <InChI Key>
ZKLPARSLTMPFCP-UHFFFAOYSA-N

