
 AC1LI68F

 38 39  0  0  0  0  0  0  0  0999 V2000
    1.9316   -1.0989   -0.5703 C   0  0  0  0  0
    2.6309   -0.0091    0.2341 C   0  0  0  0  0
    2.5645    1.3181   -0.3981 N   0  0  0  0  0
    3.3074    1.3716   -1.6763 C   0  0  0  0  0
    3.2816    2.7715   -2.3195 C   0  0  0  0  0
    3.6986    3.8323   -1.4018 N   0  0  0  0  0
    3.0817    3.7540   -0.0717 C   0  0  0  0  0
    3.1210    2.3345    0.5197 C   0  0  0  0  0
    4.1022    5.0304   -1.9791 C   0  0  0  0  0
    4.2560    5.1979   -3.1863 O   0  0  0  0  0
    4.3409    6.1494   -1.0368 C   0  0  0  0  0
    3.7765    7.3397   -1.2890 C   0  0  0  0  0
    3.8463    8.4886   -0.3766 C   0  0  0  0  0
    2.7586    9.3726   -0.3324 C   0  0  0  0  0
    2.7667   10.4737    0.5287 C   0  0  0  0  0
    3.8712   10.7029    1.3444 C   0  0  0  0  0
    4.9699    9.8482    1.2988 C   0  0  0  0  0
    4.9592    8.7479    0.4352 C   0  0  0  0  0
    3.8807   12.1838    2.5184 Br  0  0  0  0  0
    1.8804   -2.0205    0.0192 H   0  0  0  0  0
    2.4704   -1.3322   -1.4935 H   0  0  0  0  0
    0.9078   -0.8078   -0.8268 H   0  0  0  0  0
    3.6699   -0.3053    0.4259 H   0  0  0  0  0
    2.1278    0.0401    1.2084 H   0  0  0  0  0
    2.8701    0.6753   -2.3997 H   0  0  0  0  0
    4.3516    1.0717   -1.5170 H   0  0  0  0  0
    3.9262    2.7735   -3.2063 H   0  0  0  0  0
    2.2652    3.0137   -2.6531 H   0  0  0  0  0
    3.5753    4.4331    0.6286 H   0  0  0  0  0
    2.0437    4.0940   -0.1769 H   0  0  0  0  0
    4.1606    2.0854    0.7725 H   0  0  0  0  0
    2.5497    2.3423    1.4560 H   0  0  0  0  0
    4.9324    5.9402   -0.1579 H   0  0  0  0  0
    3.1743    7.4705   -2.1868 H   0  0  0  0  0
    1.8854    9.2043   -0.9599 H   0  0  0  0  0
    1.9084   11.1397    0.5544 H   0  0  0  0  0
    5.8389   10.0283    1.9260 H   0  0  0  0  0
    5.8346    8.1040    0.4036 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
M  END

>  <Chemical Name>
AC1LI68F

>  <PubChem CID>
898463

>  <Formula>
C15H19BrN2O

>  <Molecular Weight>
323.234000

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

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCN1CCN(CC1)C(=O)C=CC2=CC=C(C=C2)Br

>  <Isomeric SMILES>
CCN1CCN(CC1)C(=O)/C=C/C2=CC=C(C=C2)Br

>  <InChI Std. ID>
InChI=1S/C15H19BrN2O/c1-2-17-9-11-18(12-10-17)15(19)8-5-13-3-6-14(16)7-4-13/h3-8H,2,9-12H2,1H3/b8-5+

>  <InChI Key>
CXLNTCRFLLOZFH-VMPITWQZSA-N

