
 Vanoxerine

 65 68  0  0  0  0  0  0  0  0999 V2000
    0.8217    1.1156   -0.2125 C   0  0  0  0  0
   -0.6965    1.1394    0.1021 C   0  0  0  0  0
   -1.4329   -0.0322   -0.4200 N   0  0  0  0  0
   -0.7303   -1.2873   -0.0809 C   0  0  0  0  0
    0.7728   -1.2520   -0.4347 C   0  0  0  0  0
    1.5202   -0.1328    0.1781 N   0  0  0  0  0
    1.6043   -0.2213    1.6481 C   0  0  0  0  0
    2.3808   -1.4429    2.1615 C   0  0  0  0  0
    2.5185   -1.4426    3.6907 C   0  0  0  0  0
    1.1923   -1.5697    4.4033 C   0  0  0  0  0
    0.5594   -0.4370    4.9346 C   0  0  0  0  0
   -0.6937   -0.5437    5.5394 C   0  0  0  0  0
   -1.3222   -1.7839    5.6276 C   0  0  0  0  0
   -0.6981   -2.9183    5.1119 C   0  0  0  0  0
    0.5522   -2.8124    4.5000 C   0  0  0  0  0
   -2.8176   -0.0902    0.0953 C   0  0  0  0  0
   -3.6798    1.1320   -0.2549 C   0  0  0  0  0
   -3.3985    2.1939    0.6643 O   0  0  0  0  0
   -4.1617    3.3783    0.3999 C   0  0  0  0  0
   -5.5876    3.2197    0.9130 C   0  0  0  0  0
   -6.6552    3.8074    0.2147 C   0  0  0  0  0
   -7.9711    3.6037    0.6353 C   0  0  0  0  0
   -8.2220    2.8229    1.7577 C   0  0  0  0  0
   -7.1826    2.2510    2.4782 C   0  0  0  0  0
   -5.8680    2.4528    2.0607 C   0  0  0  0  0
   -9.4864    2.6123    2.1458 F   0  0  0  0  0
   -3.4218    4.5575    1.0182 C   0  0  0  0  0
   -3.1220    5.6928    0.2421 C   0  0  0  0  0
   -2.4338    6.7744    0.7987 C   0  0  0  0  0
   -2.0474    6.7300    2.1313 C   0  0  0  0  0
   -2.3290    5.6224    2.9201 C   0  0  0  0  0
   -3.0105    4.5380    2.3637 C   0  0  0  0  0
   -1.3887    7.7690    2.6632 F   0  0  0  0  0
    0.9571    1.2588   -1.2930 H   0  0  0  0  0
    1.3048    1.9810    0.2584 H   0  0  0  0  0
   -1.0968    2.0514   -0.3550 H   0  0  0  0  0
   -0.8367    1.2294    1.1867 H   0  0  0  0  0
   -0.8464   -1.5235    0.9847 H   0  0  0  0  0
   -1.1900   -2.1121   -0.6393 H   0  0  0  0  0
    1.2342   -2.2134   -0.1874 H   0  0  0  0  0
    0.8722   -1.1698   -1.5260 H   0  0  0  0  0
    0.6075   -0.2082    2.0979 H   0  0  0  0  0
    2.1232    0.6741    2.0153 H   0  0  0  0  0
    3.3846   -1.4446    1.7191 H   0  0  0  0  0
    1.8904   -2.3721    1.8517 H   0  0  0  0  0
    3.0375   -0.5342    4.0208 H   0  0  0  0  0
    3.1597   -2.2800    3.9941 H   0  0  0  0  0
    1.0320    0.5403    4.8648 H   0  0  0  0  0
   -1.1805    0.3424    5.9381 H   0  0  0  0  0
   -2.2980   -1.8665    6.0987 H   0  0  0  0  0
   -1.1870   -3.8864    5.1832 H   0  0  0  0  0
    1.0228   -3.7050    4.0941 H   0  0  0  0  0
   -2.8131   -0.2293    1.1848 H   0  0  0  0  0
   -3.3039   -0.9672   -0.3500 H   0  0  0  0  0
   -4.7340    0.8470   -0.1650 H   0  0  0  0  0
   -3.4959    1.4551   -1.2860 H   0  0  0  0  0
   -4.1868    3.5239   -0.6892 H   0  0  0  0  0
   -6.4704    4.4119   -0.6711 H   0  0  0  0  0
   -8.8021    4.0400    0.0907 H   0  0  0  0  0
   -7.3997    1.6433    3.3505 H   0  0  0  0  0
   -5.0575    1.9859    2.6171 H   0  0  0  0  0
   -3.4133    5.7393   -0.8047 H   0  0  0  0  0
   -2.1948    7.6486    0.2012 H   0  0  0  0  0
   -2.0145    5.6060    3.9582 H   0  0  0  0  0
   -3.2129    3.6669    2.9832 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 17 56  1  0  0  0
 18 19  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
M  END

>  <Chemical Name>
Vanoxerine

>  <PubChem CID>
3455

>  <Formula>
C28H32F2N2O

>  <Molecular Weight>
450.574000

>  <IUPAC Name>
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2

>  <InChI Key>
NAUWTFJOPJWYOT-UHFFFAOYSA-N

