
 CHEMBL3560864

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.0166    1.5053    0.4083 C   0  0  0  0  0
   -0.3961    1.2925    0.9748 C   0  0  0  0  0
   -0.8963   -0.0471    0.6325 N   0  0  0  0  0
   -0.0124   -1.1209    1.0894 C   0  0  0  0  0
    1.4096   -0.9427    0.5408 C   0  0  0  0  0
    1.9314    0.4190    0.7805 N   0  0  0  0  0
    3.2894    0.7094    0.7321 C   0  0  0  0  0
    3.7427    1.7962    0.3838 O   0  0  0  0  0
    4.1879   -0.3641    1.2166 C   0  0  0  0  0
    5.3804   -0.5530    0.6334 C   0  0  0  0  0
    6.3376   -1.5550    1.1117 C   0  0  0  0  0
    6.9832   -2.3888    0.1905 C   0  0  0  0  0
    7.9175   -3.3342    0.6247 C   0  0  0  0  0
    8.2177   -3.4385    1.9815 C   0  0  0  0  0
    7.5951   -2.6060    2.9075 C   0  0  0  0  0
    6.6601   -1.6633    2.4719 C   0  0  0  0  0
    9.4850   -4.7111    2.5695 Br  0  0  0  0  0
   -1.6984   -0.2958   -0.4831 C   0  0  0  0  0
   -1.6435   -1.3452   -1.1218 O   0  0  0  0  0
   -2.6802    0.7340   -0.9089 C   0  0  0  0  0
   -3.4623    1.4208    0.0291 C   0  0  0  0  0
   -4.3784    2.3827   -0.3980 C   0  0  0  0  0
   -4.5365    2.6375   -1.7606 C   0  0  0  0  0
   -3.7891    1.9244   -2.6992 C   0  0  0  0  0
   -2.8644    0.9686   -2.2757 C   0  0  0  0  0
    0.9875    1.5434   -0.6872 H   0  0  0  0  0
    1.4107    2.4621    0.7670 H   0  0  0  0  0
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   -0.3781    1.3571    2.0690 H   0  0  0  0  0
    0.0037   -1.0787    2.1849 H   0  0  0  0  0
   -0.4084   -2.1012    0.8034 H   0  0  0  0  0
    2.0651   -1.7005    0.9777 H   0  0  0  0  0
    1.4207   -1.0932   -0.5463 H   0  0  0  0  0
    3.8585   -0.9338    2.0746 H   0  0  0  0  0
    5.6783    0.0361   -0.2316 H   0  0  0  0  0
    6.7594   -2.3150   -0.8716 H   0  0  0  0  0
    8.4053   -3.9783   -0.1019 H   0  0  0  0  0
    7.8332   -2.6738    3.9660 H   0  0  0  0  0
    6.1986   -1.0043    3.2042 H   0  0  0  0  0
   -3.3629    1.2079    1.0906 H   0  0  0  0  0
   -4.9745    2.9276    0.3293 H   0  0  0  0  0
   -5.2547    3.3835   -2.0934 H   0  0  0  0  0
   -3.9310    2.1092   -3.7615 H   0  0  0  0  0
   -2.2918    0.4051   -3.0089 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  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 34  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 16  1  0  0  0
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 16 39  1  0  0  0
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 18 19  2  0  0  0
 20 21  2  0  0  0
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 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560864

>  <PubChem CID>
73330413

>  <Formula>
C20H19BrN2O2

>  <Molecular Weight>
399.288000

>  <IUPAC Name>
(E)-1-(4-benzoylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C20H19BrN2O2/c21-18-9-6-16(7-10-18)8-11-19(24)22-12-14-23(15-13-22)20(25)17-4-2-1-3-5-17/h1-11H,12-15H2/b11-8+

>  <InChI Key>
DCJJLLVHTSNQSO-DHZHZOJOSA-N

