
 CHEMBL3561798

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.0582   -0.1321    1.7637 C   0  0  0  0  0
    2.1148   -0.1230    0.2414 C   0  0  0  0  0
    2.8426    1.0965   -0.3815 C   0  0  0  0  0
    2.0144    2.3654   -0.1075 C   0  0  0  0  0
    4.2476    1.2495    0.0785 N   0  0  0  0  0
    5.0900    0.0666   -0.1974 C   0  0  0  0  0
    5.3380   -0.2073   -1.6921 C   0  0  0  0  0
    5.7319    0.9757   -2.4729 N   0  0  0  0  0
    5.1659    2.2655   -2.0599 C   0  0  0  0  0
    4.9491    2.3996   -0.5418 C   0  0  0  0  0
    6.2288    0.9152   -3.7728 C   0  0  0  0  0
    6.3866    1.9085   -4.4768 O   0  0  0  0  0
    6.5969   -0.4314   -4.2843 C   0  0  0  0  0
    7.5229   -0.5540   -5.2454 C   0  0  0  0  0
    7.9944   -1.8555   -5.7382 C   0  0  0  0  0
    8.2052   -2.9353   -4.8668 C   0  0  0  0  0
    8.7072   -4.1489   -5.3428 C   0  0  0  0  0
    9.0125   -4.2858   -6.6942 C   0  0  0  0  0
    8.8234   -3.2192   -7.5705 C   0  0  0  0  0
    8.3194   -2.0051   -7.0913 C   0  0  0  0  0
    9.7062   -5.9217   -7.3359 Br  0  0  0  0  0
    1.5176   -1.0193    2.1087 H   0  0  0  0  0
    1.5323    0.7454    2.1510 H   0  0  0  0  0
    3.0588   -0.1597    2.2041 H   0  0  0  0  0
    1.0865   -0.1549   -0.1418 H   0  0  0  0  0
    2.5757   -1.0560   -0.1040 H   0  0  0  0  0
    2.8189    0.9380   -1.4666 H   0  0  0  0  0
    2.1176    2.7008    0.9300 H   0  0  0  0  0
    0.9509    2.1878   -0.3004 H   0  0  0  0  0
    2.3151    3.1891   -0.7625 H   0  0  0  0  0
    4.6934   -0.8324    0.2855 H   0  0  0  0  0
    6.0632    0.2253    0.2891 H   0  0  0  0  0
    6.1273   -0.9636   -1.7674 H   0  0  0  0  0
    4.4366   -0.6198   -2.1591 H   0  0  0  0  0
    5.8273    3.0717   -2.3977 H   0  0  0  0  0
    4.2161    2.3881   -2.5943 H   0  0  0  0  0
    5.9318    2.4955   -0.0593 H   0  0  0  0  0
    4.4441    3.3444   -0.3141 H   0  0  0  0  0
    6.0992   -1.2979   -3.8755 H   0  0  0  0  0
    7.9842    0.3277   -5.6872 H   0  0  0  0  0
    8.0019   -2.8398   -3.8032 H   0  0  0  0  0
    8.8650   -4.9717   -4.6501 H   0  0  0  0  0
    9.0686   -3.3180   -8.6247 H   0  0  0  0  0
    8.1823   -1.1787   -7.7863 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3561798

>  <PubChem CID>
73330410

>  <Formula>
C17H23BrN2O

>  <Molecular Weight>
351.288000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC(C)N1CCN(CC1)C(=O)C=CC2=CC=C(C=C2)Br

>  <Isomeric SMILES>
CCC(C)N1CCN(CC1)C(=O)/C=C/C2=CC=C(C=C2)Br

>  <InChI Std. ID>
InChI=1S/C17H23BrN2O/c1-3-14(2)19-10-12-20(13-11-19)17(21)9-6-15-4-7-16(18)8-5-15/h4-9,14H,3,10-13H2,1-2H3/b9-6+

>  <InChI Key>
CPPQQBDODKHBIF-RMKNXTFCSA-N

