
 CHEMBL3559757

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.1975   -0.2066    3.0821 C   0  0  0  0  0
    4.7953    0.4099    3.2544 C   0  0  0  0  0
    3.7415   -0.6940    3.0064 C   0  0  0  0  0
    4.6271    0.8521    4.7267 C   0  0  0  0  0
    4.6677    1.5876    2.2714 C   0  0  0  0  0
    4.1475    1.4158    0.9762 C   0  0  0  0  0
    4.0780    2.4782    0.0668 C   0  0  0  0  0
    4.5431    3.7478    0.4184 C   0  0  0  0  0
    5.0723    3.9326    1.6991 C   0  0  0  0  0
    5.1352    2.8705    2.6074 C   0  0  0  0  0
    4.5243    4.8904   -0.5729 C   0  0  0  0  0
    5.8715    5.2363   -1.0537 N   0  0  0  0  0
    6.4396    4.2078   -1.9558 C   0  0  0  0  0
    5.8010    4.1490   -3.3576 C   0  0  0  0  0
    5.7692    5.4664   -3.9955 N   0  0  0  0  0
    5.2456    6.5431   -3.1442 C   0  0  0  0  0
    5.8873    6.5405   -1.7442 C   0  0  0  0  0
    5.7313    5.5018   -5.3824 C   0  0  0  0  0
    5.6379    4.4993   -6.0864 O   0  0  0  0  0
    5.9028    6.8437   -5.9960 C   0  0  0  0  0
    5.4826    7.0852   -7.2468 C   0  0  0  0  0
    5.6764    8.3781   -7.9158 C   0  0  0  0  0
    4.6621    8.8783   -8.7422 C   0  0  0  0  0
    4.8201   10.1018   -9.4011 C   0  0  0  0  0
    6.0010   10.8242   -9.2454 C   0  0  0  0  0
    7.0281   10.3314   -8.4452 C   0  0  0  0  0
    6.8676    9.1082   -7.7885 C   0  0  0  0  0
    6.2148   12.4802  -10.1308 Br  0  0  0  0  0
    6.9868    0.5250    3.2920 H   0  0  0  0  0
    6.3519   -0.5686    2.0586 H   0  0  0  0  0
    6.3437   -1.0552    3.7601 H   0  0  0  0  0
    3.8871   -1.1971    2.0444 H   0  0  0  0  0
    2.7251   -0.2839    3.0256 H   0  0  0  0  0
    3.7987   -1.4754    3.7737 H   0  0  0  0  0
    5.4405    1.5047    5.0614 H   0  0  0  0  0
    4.6300   -0.0120    5.4019 H   0  0  0  0  0
    3.6816    1.3866    4.8745 H   0  0  0  0  0
    3.8004    0.4448    0.6342 H   0  0  0  0  0
    3.6784    2.2951   -0.9279 H   0  0  0  0  0
    5.4630    4.9059    1.9892 H   0  0  0  0  0
    5.5819    3.0699    3.5775 H   0  0  0  0  0
    4.0879    5.7505   -0.0465 H   0  0  0  0  0
    3.8331    4.6686   -1.3947 H   0  0  0  0  0
    6.4133    3.2148   -1.4946 H   0  0  0  0  0
    7.5072    4.4365   -2.0772 H   0  0  0  0  0
    6.3697    3.4507   -3.9824 H   0  0  0  0  0
    4.7710    3.7768   -3.3085 H   0  0  0  0  0
    5.3894    7.5243   -3.6013 H   0  0  0  0  0
    4.1618    6.3911   -3.0698 H   0  0  0  0  0
    6.9365    6.8483   -1.8470 H   0  0  0  0  0
    5.4169    7.3095   -1.1194 H   0  0  0  0  0
    6.4338    7.5893   -5.4200 H   0  0  0  0  0
    4.9604    6.3154   -7.8121 H   0  0  0  0  0
    3.7347    8.3246   -8.8736 H   0  0  0  0  0
    4.0189   10.4782  -10.0315 H   0  0  0  0  0
    7.9570   10.8834   -8.3297 H   0  0  0  0  0
    7.6903    8.7286   -7.1869 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
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 13 45  1  0  0  0
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 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
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 27 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3559757

>  <PubChem CID>
73330397

>  <Formula>
C24H29BrN2O

>  <Molecular Weight>
441.413000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(=O)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(=O)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C24H29BrN2O/c1-24(2,3)21-9-4-20(5-10-21)18-26-14-16-27(17-15-26)23(28)13-8-19-6-11-22(25)12-7-19/h4-13H,14-18H2,1-3H3/b13-8+

>  <InChI Key>
OVPRELLQZCOJCZ-MDWZMJQESA-N

