
 CHEMBL3560411

 55 56  0  0  0  0  0  0  0  0999 V2000
    0.2916    1.1754    0.2739 C   0  0  0  0  0
   -1.1659    1.1962    0.7835 C   0  0  0  0  0
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    2.0394   -2.0881    3.2569 C   0  0  0  0  0
    5.4689   -3.9949    4.0102 Cl  0  0  0  0  0
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   -2.7061    0.9205   -1.4594 O   0  0  0  0  0
   -3.2343   -1.3828   -1.1521 C   0  0  0  0  0
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   -5.8129   -4.1306    1.6395 C   0  0  0  0  0
   -9.5235   -4.3124    3.5060 Br  0  0  0  0  0
    2.4725   -0.1619   -2.5256 C   0  0  0  0  0
    3.0674   -0.1978   -3.5892 O   0  0  0  0  0
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   -1.1674   -1.1643    2.0566 H   0  0  0  0  0
   -1.6586   -2.1585    0.6949 H   0  0  0  0  0
    0.8168   -2.1507    0.7935 H   0  0  0  0  0
    0.2507   -1.3930   -0.6628 H   0  0  0  0  0
    0.5800    0.0806    2.7723 H   0  0  0  0  0
    1.9194    1.0871    2.2856 H   0  0  0  0  0
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    5.8236   -1.5184    2.6340 H   0  0  0  0  0
    2.6262   -3.9369    4.1976 H   0  0  0  0  0
    0.9825   -2.2621    3.4468 H   0  0  0  0  0
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    2.4178   -0.1088   -0.5792 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3560411

>  <PubChem CID>
73330402

>  <Formula>
C22H26BrClN2O3

>  <Molecular Weight>
481.815000

>  <IUPAC Name>
4-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;formic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)CCCC3=CC=C(C=C3)Br.C(=O)O

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)CCCC3=CC=C(C=C3)Br.C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H24BrClN2O.CH2O2/c22-19-8-4-17(5-9-19)2-1-3-21(26)25-14-12-24(13-15-25)16-18-6-10-20(23)11-7-18;2-1-3/h4-11H,1-3,12-16H2;1H,(H,2,3)

>  <InChI Key>
UDZIGOLWWPHXGV-UHFFFAOYSA-N

