
 CHEMBL3560732

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.9573    2.2088    0.2094 C   0  0  0  0  0
    0.9625    1.1178    0.6285 C   0  0  0  0  0
    0.2311    0.5973   -0.5469 N   0  0  0  0  0
    1.0948    0.1832   -1.6682 C   0  0  0  0  0
    2.1617    1.2386   -2.0187 C   0  0  0  0  0
    2.8671    1.6828   -0.8077 N   0  0  0  0  0
    4.0319    1.0904   -0.3416 C   0  0  0  0  0
    4.3304    1.0475    0.8505 O   0  0  0  0  0
    4.9422    0.5193   -1.3608 C   0  0  0  0  0
    5.7528   -0.4880   -1.0006 C   0  0  0  0  0
    6.7599   -1.0232   -1.9099 C   0  0  0  0  0
    8.0773   -0.5588   -1.8195 C   0  0  0  0  0
    9.0565   -1.0512   -2.6828 C   0  0  0  0  0
    8.7181   -2.0106   -3.6364 C   0  0  0  0  0
    7.4083   -2.4807   -3.7321 C   0  0  0  0  0
    6.4272   -1.9858   -2.8691 C   0  0  0  0  0
   10.0434   -2.6770   -4.8055 Br  0  0  0  0  0
   -1.0227   -0.0153   -0.4672 C   0  0  0  0  0
   -1.4115   -0.8382   -1.2950 O   0  0  0  0  0
   -1.9523    0.3312    0.6378 C   0  0  0  0  0
   -2.6841   -0.6979    1.2415 C   0  0  0  0  0
   -3.5816   -0.4111    2.2733 C   0  0  0  0  0
   -3.7674    0.9107    2.7082 C   0  0  0  0  0
   -3.0526    1.9412    2.0746 C   0  0  0  0  0
   -2.1698    1.6567    1.0296 C   0  0  0  0  0
   -4.7001    1.2285    3.8532 C   0  0  0  0  0
   -4.0269    1.4729    5.0112 F   0  0  0  0  0
   -5.4594    2.3355    3.6219 F   0  0  0  0  0
   -5.5779    0.2259    4.1342 F   0  0  0  0  0
    1.4256    3.0618   -0.2296 H   0  0  0  0  0
    2.5125    2.5771    1.0788 H   0  0  0  0  0
    0.2943    1.5038    1.3967 H   0  0  0  0  0
    1.4906    0.2633    1.0712 H   0  0  0  0  0
    1.5778   -0.7548   -1.3669 H   0  0  0  0  0
    0.4866   -0.0263   -2.5551 H   0  0  0  0  0
    2.8462    0.8332   -2.7669 H   0  0  0  0  0
    1.6809    2.1232   -2.4525 H   0  0  0  0  0
    4.9857    0.9797   -2.3413 H   0  0  0  0  0
    5.7304   -0.9125   -0.0002 H   0  0  0  0  0
    8.3459    0.1885   -1.0762 H   0  0  0  0  0
   10.0766   -0.6821   -2.6028 H   0  0  0  0  0
    7.1429   -3.2320   -4.4713 H   0  0  0  0  0
    5.4096   -2.3608   -2.9455 H   0  0  0  0  0
   -2.5582   -1.7252    0.9039 H   0  0  0  0  0
   -4.1388   -1.2257    2.7341 H   0  0  0  0  0
   -3.1903    2.9745    2.3918 H   0  0  0  0  0
   -1.6550    2.4714    0.5269 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560732

>  <PubChem CID>
46399493

>  <Formula>
C21H18BrF3N2O2

>  <Molecular Weight>
467.286000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC=C(C=C2)Br)C(=O)C3=CC=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H18BrF3N2O2/c22-18-8-1-15(2-9-18)3-10-19(28)26-11-13-27(14-12-26)20(29)16-4-6-17(7-5-16)21(23,24)25/h1-10H,11-14H2/b10-3+

>  <InChI Key>
JVETWFRRRLUMFM-XCVCLJGOSA-N

