
 CHEMBL3560897

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.9344    1.1209   -0.6402 C   0  0  0  0  0
   -0.6043    1.0921   -0.7512 C   0  0  0  0  0
   -1.1866   -0.2484   -0.8930 N   0  0  0  0  0
   -0.5046   -1.3422   -0.1896 C   0  0  0  0  0
    1.0251   -1.2095   -0.1633 C   0  0  0  0  0
    1.5197    0.1106    0.2691 N   0  0  0  0  0
    1.2100    0.4235    1.6763 C   0  0  0  0  0
    1.7728   -0.5769    2.6651 C   0  0  0  0  0
    0.9180   -1.2799    3.5268 C   0  0  0  0  0
    1.4406   -2.2121    4.4175 C   0  0  0  0  0
    2.8060   -2.4606    4.4775 C   0  0  0  0  0
    3.6671   -1.7622    3.6332 C   0  0  0  0  0
    3.1535   -0.8238    2.7333 C   0  0  0  0  0
    0.6106   -2.8850    5.2255 F   0  0  0  0  0
   -2.5220   -0.2965   -1.2872 C   0  0  0  0  0
   -3.1005    0.6608   -1.7999 O   0  0  0  0  0
   -3.2626   -1.5601   -1.0171 C   0  0  0  0  0
   -4.4719   -1.7833   -1.5556 C   0  0  0  0  0
   -5.2666   -2.9817   -1.2499 C   0  0  0  0  0
   -4.6792   -4.2446   -1.0795 C   0  0  0  0  0
   -5.4622   -5.3605   -0.7710 C   0  0  0  0  0
   -6.8419   -5.2222   -0.6484 C   0  0  0  0  0
   -7.4455   -3.9818   -0.8416 C   0  0  0  0  0
   -6.6590   -2.8663   -1.1472 C   0  0  0  0  0
   -7.9005   -6.7280   -0.2200 Br  0  0  0  0  0
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    1.2645    2.1264   -0.3512 H   0  0  0  0  0
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    0.1306    0.5230    1.8409 H   0  0  0  0  0
    1.6446    1.3996    1.9301 H   0  0  0  0  0
   -0.1555   -1.1171    3.5125 H   0  0  0  0  0
    3.1887   -3.1950    5.1787 H   0  0  0  0  0
    4.7371   -1.9498    3.6703 H   0  0  0  0  0
    3.8316   -0.2911    2.0683 H   0  0  0  0  0
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   -4.9287   -1.0461   -2.2132 H   0  0  0  0  0
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   -4.9859   -6.3272   -0.6308 H   0  0  0  0  0
   -8.5228   -3.8695   -0.7534 H   0  0  0  0  0
   -7.1441   -1.9023   -1.2876 H   0  0  0  0  0
  1  6  1  0  0  0
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  1 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560897

>  <PubChem CID>
73330406

>  <Formula>
C20H20BrFN2O

>  <Molecular Weight>
403.295000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CC(=CC=C2)F)C(=O)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC(=CC=C2)F)C(=O)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H20BrFN2O/c21-18-7-4-16(5-8-18)6-9-20(25)24-12-10-23(11-13-24)15-17-2-1-3-19(22)14-17/h1-9,14H,10-13,15H2/b9-6+

>  <InChI Key>
HPOXRCFXWZCEDR-RMKNXTFCSA-N

