
 CHEMBL3560513

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.8701    1.4812   -0.5286 C   0  0  0  0  0
   -0.6580    1.3527   -0.3878 C   0  0  0  0  0
   -1.1855    0.0183   -0.6886 N   0  0  0  0  0
   -0.3372   -1.1291   -0.3465 C   0  0  0  0  0
    1.1728   -0.8752   -0.5083 C   0  0  0  0  0
    1.6471    0.3916    0.0929 N   0  0  0  0  0
    1.5298    0.3425    1.5613 C   0  0  0  0  0
    2.0903    1.5594    2.2662 C   0  0  0  0  0
    1.2336    2.5702    2.7329 C   0  0  0  0  0
    1.7471    3.6952    3.3785 C   0  0  0  0  0
    3.1206    3.8108    3.5754 C   0  0  0  0  0
    3.9849    2.8151    3.1246 C   0  0  0  0  0
    3.4719    1.6961    2.4643 C   0  0  0  0  0
    3.7518    5.1936    4.3815 Cl  0  0  0  0  0
   -2.5557   -0.2403   -0.7470 C   0  0  0  0  0
   -3.0024   -1.3844   -0.6099 O   0  0  0  0  0
   -3.5130    0.9108   -1.0334 C   0  0  0  0  0
   -3.7768    1.0632   -2.5122 C   0  0  0  0  0
   -4.4651    0.0540   -3.2055 C   0  0  0  0  0
   -4.6831    0.1564   -4.5794 C   0  0  0  0  0
   -4.2169    1.2720   -5.2685 C   0  0  0  0  0
   -3.5407    2.2880   -4.5943 C   0  0  0  0  0
   -3.3229    2.1840   -3.2186 C   0  0  0  0  0
   -4.4968    1.4078   -7.1329 Br  0  0  0  0  0
    1.1143    1.4960   -1.5999 H   0  0  0  0  0
    1.1962    2.4598   -0.1590 H   0  0  0  0  0
   -1.1234    2.0837   -1.0544 H   0  0  0  0  0
   -0.9716    1.5964    0.6331 H   0  0  0  0  0
   -0.5673   -1.4085    0.6893 H   0  0  0  0  0
   -0.6262   -1.9797   -0.9759 H   0  0  0  0  0
    1.7367   -1.7228   -0.1006 H   0  0  0  0  0
    1.4123   -0.8544   -1.5804 H   0  0  0  0  0
    2.0873   -0.5283    1.9332 H   0  0  0  0  0
    0.4962    0.1879    1.8937 H   0  0  0  0  0
    0.1583    2.4871    2.5943 H   0  0  0  0  0
    1.0728    4.4729    3.7264 H   0  0  0  0  0
    5.0563    2.9038    3.2814 H   0  0  0  0  0
    4.1526    0.9261    2.1058 H   0  0  0  0  0
   -3.1725    1.8475   -0.5856 H   0  0  0  0  0
   -4.4614    0.6914   -0.5238 H   0  0  0  0  0
   -4.8211   -0.8295   -2.6757 H   0  0  0  0  0
   -5.2080   -0.6412   -5.0982 H   0  0  0  0  0
   -3.1772    3.1594   -5.1317 H   0  0  0  0  0
   -2.7907    2.9851   -2.7088 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
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 12 37  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3560513

>  <PubChem CID>
73330401

>  <Formula>
C19H20BrClN2O

>  <Molecular Weight>
407.736000

>  <IUPAC Name>
2-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C19H20BrClN2O/c20-17-5-1-15(2-6-17)13-19(24)23-11-9-22(10-12-23)14-16-3-7-18(21)8-4-16/h1-8H,9-14H2

>  <InChI Key>
QVQOOVWYUWFQFY-UHFFFAOYSA-N

