
 CHEMBL3560888

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.2900    0.6966    2.8752 C   0  0  0  0  0
    3.4395    0.5397    1.9236 C   0  0  0  0  0
    4.3977    1.5521    1.7924 C   0  0  0  0  0
    5.4835    1.3890    0.9287 C   0  0  0  0  0
    5.6319    0.2016    0.2042 C   0  0  0  0  0
    4.6635   -0.8024    0.3094 C   0  0  0  0  0
    3.5836   -0.6406    1.1816 C   0  0  0  0  0
    6.7693    0.0852   -0.7383 C   0  0  0  0  0
    7.0079    1.0533   -1.4593 O   0  0  0  0  0
    7.4977   -1.0959   -0.8046 N   0  0  0  0  0
    7.6225   -2.0851    0.2712 C   0  0  0  0  0
    7.6446   -3.5089   -0.2939 C   0  0  0  0  0
    8.5873   -3.6962   -1.4090 N   0  0  0  0  0
    8.6264   -2.6133   -2.4063 C   0  0  0  0  0
    8.5562   -1.2036   -1.8046 C   0  0  0  0  0
    8.9532   -5.0148   -1.6718 C   0  0  0  0  0
    8.8045   -5.9142   -0.8453 O   0  0  0  0  0
    9.4955   -5.3311   -3.0246 C   0  0  0  0  0
    9.9436   -6.5687   -3.2932 C   0  0  0  0  0
   10.4034   -7.0081   -4.6191 C   0  0  0  0  0
   11.0783   -6.1582   -5.5070 C   0  0  0  0  0
   11.4963   -6.6216   -6.7589 C   0  0  0  0  0
   11.2538   -7.9434   -7.1240 C   0  0  0  0  0
   10.6050   -8.8078   -6.2467 C   0  0  0  0  0
   10.1867   -8.3412   -4.9967 C   0  0  0  0  0
   11.8132   -8.5678   -8.8174 Br  0  0  0  0  0
    2.1080    1.7514    3.1069 H   0  0  0  0  0
    2.5027    0.1663    3.8086 H   0  0  0  0  0
    1.3697    0.2959    2.4374 H   0  0  0  0  0
    4.3008    2.4806    2.3519 H   0  0  0  0  0
    6.2091    2.1925    0.8131 H   0  0  0  0  0
    4.7362   -1.7046   -0.2900 H   0  0  0  0  0
    2.8452   -1.4353    1.2700 H   0  0  0  0  0
    6.8379   -1.9851    1.0214 H   0  0  0  0  0
    8.5695   -1.8745    0.7836 H   0  0  0  0  0
    7.8646   -4.2148    0.5142 H   0  0  0  0  0
    6.6516   -3.7619   -0.6867 H   0  0  0  0  0
    9.5460   -2.6832   -2.9944 H   0  0  0  0  0
    7.7751   -2.7733   -3.0788 H   0  0  0  0  0
    9.5008   -0.9594   -1.3017 H   0  0  0  0  0
    8.4173   -0.4736   -2.6095 H   0  0  0  0  0
    9.4484   -4.5855   -3.8017 H   0  0  0  0  0
    9.9336   -7.3322   -2.5165 H   0  0  0  0  0
   11.2959   -5.1281   -5.2367 H   0  0  0  0  0
   12.0113   -5.9452   -7.4360 H   0  0  0  0  0
   10.4178   -9.8422   -6.5223 H   0  0  0  0  0
    9.6770   -9.0284   -4.3237 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 11 35  1  0  0  0
 12 13  1  0  0  0
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 12 37  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
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 22 23  2  0  0  0
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 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560888

>  <PubChem CID>
39566276

>  <Formula>
C21H21BrN2O2

>  <Molecular Weight>
413.315000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C21H21BrN2O2/c1-16-2-7-18(8-3-16)21(26)24-14-12-23(13-15-24)20(25)11-6-17-4-9-19(22)10-5-17/h2-11H,12-15H2,1H3/b11-6+

>  <InChI Key>
OZWOINKWEBGQPF-IZZDOVSWSA-N

