
 CHEMBL3561484

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8426    1.1739   -0.6893 C   0  0  0  0  0
   -0.6584    1.1038   -1.0403 C   0  0  0  0  0
   -1.1092   -0.2219   -1.5002 N   0  0  0  0  0
   -0.5114   -1.3748   -0.8259 C   0  0  0  0  0
    0.9862   -1.2006   -0.5234 C   0  0  0  0  0
    1.3371    0.0673    0.1565 N   0  0  0  0  0
    0.7768    0.1646    1.5183 C   0  0  0  0  0
    1.3031   -0.8828    2.4699 C   0  0  0  0  0
    0.4327   -1.8142    3.0478 C   0  0  0  0  0
    0.8887   -2.7894    3.9268 C   0  0  0  0  0
    2.2420   -2.8357    4.2422 C   0  0  0  0  0
    3.1324   -1.9183    3.6832 C   0  0  0  0  0
    2.6647   -0.9439    2.7978 C   0  0  0  0  0
    2.8224   -4.0352    5.3303 Cl  0  0  0  0  0
   -0.8741   -1.7810    2.7501 F   0  0  0  0  0
   -2.3970   -0.4189   -1.9976 C   0  0  0  0  0
   -3.0041   -1.4847   -1.9336 O   0  0  0  0  0
   -3.0143    0.7625   -2.6448 C   0  0  0  0  0
   -4.3146    1.0402   -2.4729 C   0  0  0  0  0
   -4.9566    2.2081   -3.0887 C   0  0  0  0  0
   -4.2973    3.4424   -3.1934 C   0  0  0  0  0
   -4.9233    4.5381   -3.7920 C   0  0  0  0  0
   -6.2226    4.4095   -4.2741 C   0  0  0  0  0
   -6.9041    3.2005   -4.1505 C   0  0  0  0  0
   -6.2737    2.1044   -3.5523 C   0  0  0  0  0
   -7.0642    5.8865   -5.0995 Br  0  0  0  0  0
    1.4182    1.1669   -1.6246 H   0  0  0  0  0
    1.0651    2.1396   -0.2186 H   0  0  0  0  0
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   -1.0758   -1.5480    0.0969 H   0  0  0  0  0
   -0.6494   -2.2604   -1.4578 H   0  0  0  0  0
    1.3544   -2.0634    0.0426 H   0  0  0  0  0
    1.5383   -1.2302   -1.4732 H   0  0  0  0  0
   -0.3188    0.1451    1.5121 H   0  0  0  0  0
    1.0492    1.1392    1.9462 H   0  0  0  0  0
    0.1849   -3.4975    4.3513 H   0  0  0  0  0
    4.1903   -1.9583    3.9294 H   0  0  0  0  0
    3.3632   -0.2360    2.3551 H   0  0  0  0  0
   -2.3712    1.3589   -3.2792 H   0  0  0  0  0
   -4.9435    0.3885   -1.8701 H   0  0  0  0  0
   -3.2883    3.5686   -2.8083 H   0  0  0  0  0
   -4.3892    5.4807   -3.8754 H   0  0  0  0  0
   -7.9213    3.0978   -4.5191 H   0  0  0  0  0
   -6.8159    1.1645   -3.4683 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
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  2 30  1  0  0  0
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  5 34  1  0  0  0
  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3561484

>  <PubChem CID>
73330419

>  <Formula>
C20H19BrClFN2O

>  <Molecular Weight>
437.737000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H19BrClFN2O/c21-17-5-1-15(2-6-17)3-8-20(26)25-11-9-24(10-12-25)14-16-4-7-18(22)13-19(16)23/h1-8,13H,9-12,14H2/b8-3+

>  <InChI Key>
RHIPFTQDBGMMRN-FPYGCLRLSA-N

