
 CHEMBL3262879

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.4509    1.2516   -0.3109 C   0  0  0  0  0
   -1.0145    1.1041    0.1438 C   0  0  0  0  0
   -1.5458   -0.2114   -0.2451 N   0  0  0  0  0
   -0.7405   -1.3385    0.2633 C   0  0  0  0  0
    0.7152   -1.1972   -0.2218 C   0  0  0  0  0
    1.2523    0.1134    0.1745 N   0  0  0  0  0
    2.1532    0.1578    1.2276 C   0  0  0  0  0
    2.5844   -0.8737    1.7525 O   0  0  0  0  0
    2.6135    1.5122    1.7510 C   0  0  0  0  0
    1.7266    2.1025    2.8252 C   0  0  0  0  0
    1.5638    3.4935    2.9056 C   0  0  0  0  0
    0.8000    4.0634    3.9269 C   0  0  0  0  0
    0.1957    3.2518    4.8842 C   0  0  0  0  0
    0.3606    1.8706    4.8256 C   0  0  0  0  0
    1.1291    1.2998    3.8090 C   0  0  0  0  0
   -2.3140   -0.2777   -1.4014 C   0  0  0  0  0
   -2.5839    0.7029   -2.0888 O   0  0  0  0  0
   -2.8184   -1.6212   -1.7795 C   0  0  0  0  0
   -2.9556   -1.9285   -3.0778 C   0  0  0  0  0
   -3.4142   -3.2373   -3.5574 C   0  0  0  0  0
   -2.7670   -3.8157   -4.6575 C   0  0  0  0  0
   -3.1796   -5.0543   -5.1563 C   0  0  0  0  0
   -4.2529   -5.7141   -4.5629 C   0  0  0  0  0
   -4.9186   -5.1447   -3.4797 C   0  0  0  0  0
   -4.5020   -3.9064   -2.9806 C   0  0  0  0  0
   -4.8139   -7.3884   -5.2367 Br  0  0  0  0  0
    0.5080    1.2334   -1.4062 H   0  0  0  0  0
    0.8481    2.2093    0.0253 H   0  0  0  0  0
   -1.6221    1.9137   -0.2730 H   0  0  0  0  0
   -1.0787    1.1666    1.2362 H   0  0  0  0  0
   -0.7836   -1.2966    1.3580 H   0  0  0  0  0
   -1.1360   -2.3053   -0.0521 H   0  0  0  0  0
    1.3214   -2.0180    0.1723 H   0  0  0  0  0
    0.7580   -1.2475   -1.3165 H   0  0  0  0  0
    2.7431    2.2023    0.9108 H   0  0  0  0  0
    3.6178    1.3785    2.1744 H   0  0  0  0  0
    2.0435    4.1482    2.1811 H   0  0  0  0  0
    0.6871    5.1431    3.9837 H   0  0  0  0  0
   -0.3914    3.6958    5.6839 H   0  0  0  0  0
   -0.0959    1.2355    5.5807 H   0  0  0  0  0
    1.2663    0.2196    3.8062 H   0  0  0  0  0
   -3.0719   -2.3096   -0.9851 H   0  0  0  0  0
   -2.6845   -1.2050   -3.8454 H   0  0  0  0  0
   -1.9281   -3.3100   -5.1319 H   0  0  0  0  0
   -2.6597   -5.4905   -6.0052 H   0  0  0  0  0
   -5.7646   -5.6502   -3.0212 H   0  0  0  0  0
   -5.0459   -3.4668   -2.1478 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 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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 21 22  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>
CHEMBL3262879

>  <PubChem CID>
86579900

>  <Formula>
C21H21BrN2O2

>  <Molecular Weight>
413.315000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1C(=O)CC2=CC=CC=C2)C(=O)C=CC3=CC=C(C=C3)Br

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

>  <InChI Std. ID>
InChI=1S/C21H21BrN2O2/c22-19-9-6-17(7-10-19)8-11-20(25)23-12-14-24(15-13-23)21(26)16-18-4-2-1-3-5-18/h1-11H,12-16H2/b11-8+

>  <InChI Key>
WEMKDXBKPLKJDT-DHZHZOJOSA-N

