
 CHEMBL3262877

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.4068    1.2884   -1.4190 C   0  0  0  0  0
   -0.1145    1.3815   -1.2163 C   0  0  0  0  0
   -0.8534    0.2693   -1.8457 N   0  0  0  0  0
   -0.2448   -1.0708   -1.7641 C   0  0  0  0  0
    1.2775   -1.0727   -1.9516 C   0  0  0  0  0
    1.8782   -0.0554   -1.0920 N   0  0  0  0  0
    2.3308   -0.2968    0.2005 C   0  0  0  0  0
    2.4323    0.6133    1.0284 O   0  0  0  0  0
    2.7139   -1.7200    0.5896 C   0  0  0  0  0
    4.0020   -2.1939   -0.0406 C   0  0  0  0  0
    4.0489   -3.3996   -0.7546 C   0  0  0  0  0
    5.2424   -3.8332   -1.3347 C   0  0  0  0  0
    6.4031   -3.0754   -1.1944 C   0  0  0  0  0
    6.3738   -1.8867   -0.4686 C   0  0  0  0  0
    5.1813   -1.4497    0.1091 C   0  0  0  0  0
   -2.2393    0.2913   -2.0059 C   0  0  0  0  0
   -2.8692   -0.7348   -2.2702 O   0  0  0  0  0
   -2.9965    1.6035   -1.7914 C   0  0  0  0  0
   -2.7045    2.5496   -2.8087 O   0  0  0  0  0
   -3.4115    3.7216   -2.7688 C   0  0  0  0  0
   -2.8890    4.7481   -3.5607 C   0  0  0  0  0
   -3.5114    5.9983   -3.6094 C   0  0  0  0  0
   -4.6720    6.2181   -2.8727 C   0  0  0  0  0
   -5.2138    5.1982   -2.0944 C   0  0  0  0  0
   -4.5830    3.9502   -2.0418 C   0  0  0  0  0
   -5.5194    7.9061   -2.9299 Br  0  0  0  0  0
    1.6605    1.4782   -2.4690 H   0  0  0  0  0
    1.9193    2.0449   -0.8160 H   0  0  0  0  0
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   -0.3531    1.3507   -0.1467 H   0  0  0  0  0
   -0.4955   -1.4640   -0.7706 H   0  0  0  0  0
   -0.7024   -1.7350   -2.5056 H   0  0  0  0  0
    1.6753   -2.0678   -1.7529 H   0  0  0  0  0
    1.5310   -0.8211   -2.9882 H   0  0  0  0  0
    1.8787   -2.3952    0.3747 H   0  0  0  0  0
    2.8362   -1.7518    1.6804 H   0  0  0  0  0
    3.1571   -4.0115   -0.8681 H   0  0  0  0  0
    5.2679   -4.7647   -1.8942 H   0  0  0  0  0
    7.3322   -3.4135   -1.6455 H   0  0  0  0  0
    7.2801   -1.2985   -0.3500 H   0  0  0  0  0
    5.1779   -0.5209    0.6779 H   0  0  0  0  0
   -2.7453    2.0037   -0.8021 H   0  0  0  0  0
   -4.0594    1.3348   -1.8042 H   0  0  0  0  0
   -1.9864    4.5752   -4.1418 H   0  0  0  0  0
   -3.0848    6.7867   -4.2233 H   0  0  0  0  0
   -6.1278    5.3598   -1.5282 H   0  0  0  0  0
   -5.0475    3.1804   -1.4348 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
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 13 14  1  0  0  0
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 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262877

>  <PubChem CID>
86580332

>  <Formula>
C20H21BrN2O3

>  <Molecular Weight>
417.303000

>  <IUPAC Name>
1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1C(=O)CC2=CC=CC=C2)C(=O)COC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1CN(CCN1C(=O)CC2=CC=CC=C2)C(=O)COC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H21BrN2O3/c21-17-6-8-18(9-7-17)26-15-20(25)23-12-10-22(11-13-23)19(24)14-16-4-2-1-3-5-16/h1-9H,10-15H2

>  <InChI Key>
VBUQDQIXFCMDEH-UHFFFAOYSA-N

