
 CHEMBL3560274

 45 47  0  0  0  0  0  0  0  0999 V2000
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   -0.4938    1.0066   -1.2541 C   0  0  0  0  0
   -1.1493   -0.2970   -1.4405 N   0  0  0  0  0
   -0.7672   -1.3449   -0.4895 C   0  0  0  0  0
    0.7401   -1.3666   -0.1876 C   0  0  0  0  0
    1.3133   -0.0567    0.1971 N   0  0  0  0  0
    0.8071    0.4298    1.4959 C   0  0  0  0  0
    1.1787   -0.4489    2.6661 C   0  0  0  0  0
    2.5194   -0.7182    2.9739 C   0  0  0  0  0
    2.8464   -1.5230    4.0689 C   0  0  0  0  0
    1.8380   -2.0649    4.8677 C   0  0  0  0  0
    0.5033   -1.8029    4.5717 C   0  0  0  0  0
    0.1844   -0.9994    3.4801 C   0  0  0  0  0
   -1.1082   -0.7621    3.2137 F   0  0  0  0  0
   -2.4386   -0.3989   -1.9601 C   0  0  0  0  0
   -3.2147   -1.3117   -1.6942 O   0  0  0  0  0
   -2.8343    0.6709   -2.9076 C   0  0  0  0  0
   -4.0878    1.1485   -2.9006 C   0  0  0  0  0
   -4.5624    2.1841   -3.8299 C   0  0  0  0  0
   -3.7235    3.1994   -4.3123 C   0  0  0  0  0
   -4.2079    4.1664   -5.1975 C   0  0  0  0  0
   -5.5427    4.1332   -5.5919 C   0  0  0  0  0
   -6.3973    3.1497   -5.1015 C   0  0  0  0  0
   -5.9087    2.1817   -4.2175 C   0  0  0  0  0
   -6.1960    5.4328   -6.7989 Br  0  0  0  0  0
    1.5593    0.6004   -1.7749 H   0  0  0  0  0
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    1.2431    1.4173    1.7002 H   0  0  0  0  0
    3.3125   -0.3063    2.3525 H   0  0  0  0  0
    3.8893   -1.7285    4.2969 H   0  0  0  0  0
    2.0946   -2.6910    5.7184 H   0  0  0  0  0
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   -4.8188    0.7486   -2.1990 H   0  0  0  0  0
   -2.6826    3.2568   -4.0069 H   0  0  0  0  0
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   -7.4406    3.1216   -5.3993 H   0  0  0  0  0
   -6.5882    1.4161   -3.8477 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560274

>  <PubChem CID>
73330416

>  <Formula>
C20H20BrFN2O

>  <Molecular Weight>
403.295000

>  <IUPAC Name>
(E)-3-(4-bromophenyl)-1-[4-[(2-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=C2F)C(=O)C=CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=CC=C2F)C(=O)/C=C/C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H20BrFN2O/c21-18-8-5-16(6-9-18)7-10-20(25)24-13-11-23(12-14-24)15-17-3-1-2-4-19(17)22/h1-10H,11-15H2/b10-7+

>  <InChI Key>
UWFAKGRIJXHOQS-JXMROGBWSA-N

