
 (E)-Flupenthixol

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.2453   -0.8517   -0.3321 C   0  0  0  0  0
    0.5934   -2.3469   -0.1118 C   0  0  0  0  0
    1.8063   -2.7873   -0.8351 N   0  0  0  0  0
    2.9174   -1.8317   -0.6204 C   0  0  0  0  0
    2.5165   -0.3550   -0.8416 C   0  0  0  0  0
    1.3528    0.0891   -0.0463 N   0  0  0  0  0
    1.6157    0.1523    1.4036 C   0  0  0  0  0
    2.6760    1.1876    1.8230 C   0  0  0  0  0
    2.8840    1.1451    3.3175 C   0  0  0  0  0
    2.6644    2.0842    4.2691 C   0  0  0  0  0
    2.1723    3.4506    3.9448 C   0  0  0  0  0
    1.0699    3.6736    3.1045 C   0  0  0  0  0
    0.6728    4.9707    2.7700 C   0  0  0  0  0
    1.3509    6.0644    3.2981 C   0  0  0  0  0
    2.4048    5.8615    4.1878 C   0  0  0  0  0
    2.8064    4.5624    4.5325 C   0  0  0  0  0
    4.1254    4.3959    5.7320 S   0  0  0  0  0
    3.8175    2.7579    6.3853 C   0  0  0  0  0
    3.1514    1.7644    5.6455 C   0  0  0  0  0
    2.9687    0.4927    6.2239 C   0  0  0  0  0
    3.4897    0.1827    7.4908 C   0  0  0  0  0
    4.1526    1.1847    8.2099 C   0  0  0  0  0
    4.3083    2.4612    7.6645 C   0  0  0  0  0
    3.3712   -1.2084    8.0649 C   0  0  0  0  0
    4.5864   -1.7581    8.3428 F   0  0  0  0  0
    2.6711   -1.2378    9.2313 F   0  0  0  0  0
    2.7496   -2.0899    7.2318 F   0  0  0  0  0
    2.2419   -4.1420   -0.4185 C   0  0  0  0  0
    1.2165   -5.2383   -0.7429 C   0  0  0  0  0
    0.8415   -5.1688   -2.1152 O   0  0  0  0  0
   -0.0605   -0.7126   -1.3780 H   0  0  0  0  0
   -0.6362   -0.5889    0.2658 H   0  0  0  0  0
   -0.2667   -2.9318   -0.4573 H   0  0  0  0  0
    0.6993   -2.5376    0.9634 H   0  0  0  0  0
    3.3278   -1.9409    0.3918 H   0  0  0  0  0
    3.7283   -2.0694   -1.3199 H   0  0  0  0  0
    3.3814    0.2932   -0.6668 H   0  0  0  0  0
    2.2745   -0.2147   -1.9041 H   0  0  0  0  0
    1.9014   -0.8287    1.8016 H   0  0  0  0  0
    0.6775    0.4226    1.9072 H   0  0  0  0  0
    2.4101    2.1800    1.4520 H   0  0  0  0  0
    3.6440    0.9465    1.3693 H   0  0  0  0  0
    3.3470    0.2043    3.6162 H   0  0  0  0  0
    0.5124    2.8381    2.6891 H   0  0  0  0  0
   -0.1632    5.1241    2.0919 H   0  0  0  0  0
    1.0520    7.0744    3.0298 H   0  0  0  0  0
    2.9094    6.7254    4.6150 H   0  0  0  0  0
    2.4274   -0.2775    5.6753 H   0  0  0  0  0
    4.5610    0.9725    9.1974 H   0  0  0  0  0
    4.8302    3.2220    8.2422 H   0  0  0  0  0
    2.4864   -4.1717    0.6505 H   0  0  0  0  0
    3.1572   -4.3840   -0.9742 H   0  0  0  0  0
    0.3149   -5.1408   -0.1303 H   0  0  0  0  0
    1.6452   -6.2272   -0.5533 H   0  0  0  0  0
    0.8835   -4.2182   -2.3429 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
(E)-Flupenthixol

>  <PubChem CID>
5281878

>  <Formula>
C23H25F3N2OS

>  <Molecular Weight>
434.521000

>  <IUPAC Name>
2-[4-[(3E)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

>  <XlogP>
4.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

>  <Isomeric SMILES>
C1CN(CCN1CC/C=C/2\C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

>  <InChI Std. ID>
InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+

>  <InChI Key>
NJMYODHXAKYRHW-BLLMUTORSA-N

