
 cinnarizine

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.7965    0.6455   -1.7941 C   0  0  0  0  0
    0.4094    1.2544   -1.4921 C   0  0  0  0  0
   -0.7334    0.4754   -2.0324 N   0  0  0  0  0
   -0.5584   -0.9683   -1.7244 C   0  0  0  0  0
    0.8584   -1.5219   -2.0105 C   0  0  0  0  0
    1.9511   -0.7614   -1.3718 N   0  0  0  0  0
    1.9161   -0.9266    0.0891 C   0  0  0  0  0
    3.0944   -0.2841    0.7597 C   0  0  0  0  0
    2.9931    0.6780    1.6910 C   0  0  0  0  0
    4.1413    1.3213    2.3448 C   0  0  0  0  0
    3.9991    1.7951    3.6558 C   0  0  0  0  0
    5.0617    2.4319    4.3016 C   0  0  0  0  0
    6.2742    2.6128    3.6385 C   0  0  0  0  0
    6.4209    2.1652    2.3280 C   0  0  0  0  0
    5.3582    1.5303    1.6826 C   0  0  0  0  0
   -2.0331    0.9722   -1.4705 C   0  0  0  0  0
   -2.1934    2.4959   -1.5305 C   0  0  0  0  0
   -2.3399    3.2270   -0.3367 C   0  0  0  0  0
   -2.4444    4.6183   -0.3582 C   0  0  0  0  0
   -2.4073    5.2989   -1.5723 C   0  0  0  0  0
   -2.2722    4.5895   -2.7648 C   0  0  0  0  0
   -2.1687    3.1964   -2.7464 C   0  0  0  0  0
   -3.2748    0.2753   -2.0421 C   0  0  0  0  0
   -4.4002    0.0924   -1.2178 C   0  0  0  0  0
   -5.5359   -0.5660   -1.6918 C   0  0  0  0  0
   -5.5666   -1.0495   -2.9973 C   0  0  0  0  0
   -4.4720   -0.8538   -3.8369 C   0  0  0  0  0
   -3.3409   -0.1817   -3.3687 C   0  0  0  0  0
    1.9759    0.6993   -2.8770 H   0  0  0  0  0
    2.5770    1.2745   -1.3503 H   0  0  0  0  0
    0.4108    2.2567   -1.9353 H   0  0  0  0  0
    0.3088    1.3818   -0.4069 H   0  0  0  0  0
   -0.8046   -1.1682   -0.6739 H   0  0  0  0  0
   -1.2526   -1.5643   -2.3261 H   0  0  0  0  0
    0.9080   -2.5750   -1.7069 H   0  0  0  0  0
    1.0256   -1.5235   -3.0962 H   0  0  0  0  0
    1.9678   -1.9974    0.3259 H   0  0  0  0  0
    0.9823   -0.5622    0.5322 H   0  0  0  0  0
    4.0647   -0.6610    0.4468 H   0  0  0  0  0
    2.0138    1.0270    2.0071 H   0  0  0  0  0
    3.0616    1.6636    4.1912 H   0  0  0  0  0
    4.9425    2.7864    5.3220 H   0  0  0  0  0
    7.1014    3.1059    4.1408 H   0  0  0  0  0
    7.3614    2.3130    1.8035 H   0  0  0  0  0
    5.4906    1.2078    0.6522 H   0  0  0  0  0
   -2.0109    0.7062   -0.4021 H   0  0  0  0  0
   -2.3624    2.7151    0.6227 H   0  0  0  0  0
   -2.5494    5.1698    0.5723 H   0  0  0  0  0
   -2.4820    6.3829   -1.5894 H   0  0  0  0  0
   -2.2402    5.1219   -3.7116 H   0  0  0  0  0
   -2.0475    2.6568   -3.6828 H   0  0  0  0  0
   -4.3962    0.4651   -0.1959 H   0  0  0  0  0
   -6.3953   -0.7023   -1.0407 H   0  0  0  0  0
   -6.4458   -1.5733   -3.3624 H   0  0  0  0  0
   -4.4961   -1.2280   -4.8570 H   0  0  0  0  0
   -2.4940   -0.0384   -4.0371 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
cinnarizine

>  <PubChem CID>
1547484

>  <Formula>
C26H28N2

>  <Molecular Weight>
368.524000

>  <IUPAC Name>
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine

>  <XlogP>
5.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+

>  <InChI Key>
DERZBLKQOCDDDZ-JLHYYAGUSA-N

