
 CHEMBL3561364

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.0363    1.7014   -0.1033 C   0  0  0  0  0
   -0.2948    1.0630    0.3234 C   0  0  0  0  0
   -0.6785   -0.0175   -0.6080 N   0  0  0  0  0
    0.3745   -1.0203   -0.8344 C   0  0  0  0  0
    1.7243   -0.3748   -1.2010 C   0  0  0  0  0
    2.0756    0.6784   -0.2409 N   0  0  0  0  0
    2.9290    0.4859    0.8355 C   0  0  0  0  0
    2.8356    1.1073    1.8893 O   0  0  0  0  0
    4.0215   -0.5004    0.6379 C   0  0  0  0  0
    4.5644   -1.1146    1.7004 C   0  0  0  0  0
    5.6842   -2.0641    1.6272 C   0  0  0  0  0
    6.5455   -2.1759    2.7278 C   0  0  0  0  0
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    5.8966   -2.8962    0.5202 C   0  0  0  0  0
    9.1291   -5.0226    1.4995 Cl  0  0  0  0  0
    8.6336   -3.1431    4.1082 Cl  0  0  0  0  0
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   -2.2753   -1.5697   -1.2004 O   0  0  0  0  0
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    2.4875   -1.1545   -1.2598 H   0  0  0  0  0
    1.6534    0.0993   -2.1877 H   0  0  0  0  0
    4.3920   -0.6359   -0.3685 H   0  0  0  0  0
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    5.2320   -2.8651   -0.3397 H   0  0  0  0  0
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   -6.3438    0.5236    0.4395 H   0  0  0  0  0
   -4.3875   -0.9790    0.2280 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3561364

>  <PubChem CID>
73330415

>  <Formula>
C20H17Cl3N2O2

>  <Molecular Weight>
423.718000

>  <IUPAC Name>
(E)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCN1C(=O)C=CC2=CC(=C(C=C2)Cl)Cl)C(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CCN1C(=O)/C=C/C2=CC(=C(C=C2)Cl)Cl)C(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H17Cl3N2O2/c21-16-5-3-15(4-6-16)20(27)25-11-9-24(10-12-25)19(26)8-2-14-1-7-17(22)18(23)13-14/h1-8,13H,9-12H2/b8-2+

>  <InChI Key>
QYXQOGJGZPCFBE-KRXBUXKQSA-N

