
 CHEMBL3262878

 53 55  0  0  0  0  0  0  0  0999 V2000
    6.8021    3.3948   -6.2630 C   0  0  0  0  0
    6.9275    3.0570   -4.8032 C   0  0  0  0  0
    7.1469    1.7396   -4.3628 C   0  0  0  0  0
    7.2606    1.4801   -2.9844 C   0  0  0  0  0
    7.2478    2.5145   -2.0488 C   0  0  0  0  0
    7.0425    3.8192   -2.4950 C   0  0  0  0  0
    6.8824    4.0895   -3.8563 C   0  0  0  0  0
    7.4510    2.3874   -0.6995 O   0  0  0  0  0
    7.8384    1.1116   -0.2004 C   0  0  0  0  0
    9.1753    0.5550   -0.7194 C   0  0  0  0  0
    9.2038   -0.5377   -1.2929 O   0  0  0  0  0
   10.3166    1.3196   -0.5518 N   0  0  0  0  0
   11.4474    1.1056   -1.4539 C   0  0  0  0  0
   11.5755    2.2972   -2.4169 C   0  0  0  0  0
   11.6040    3.5953   -1.7142 N   0  0  0  0  0
   10.5718    3.7817   -0.6845 C   0  0  0  0  0
   10.4127    2.5543    0.2230 C   0  0  0  0  0
   12.1795    4.6619   -2.4003 C   0  0  0  0  0
   12.7919    4.4963   -3.4569 O   0  0  0  0  0
   12.0690    6.0610   -1.8117 C   0  0  0  0  0
   10.7869    6.7948   -2.1372 C   0  0  0  0  0
   10.2580    7.7061   -1.2101 C   0  0  0  0  0
    9.1168    8.4515   -1.5144 C   0  0  0  0  0
    8.4959    8.3033   -2.7523 C   0  0  0  0  0
    9.0173    7.4120   -3.6868 C   0  0  0  0  0
   10.1585    6.6667   -3.3846 C   0  0  0  0  0
    7.2543    0.5877   -5.3256 C   0  0  0  0  0
    6.2195    2.6369   -6.7964 H   0  0  0  0  0
    7.7954    3.4703   -6.7160 H   0  0  0  0  0
    6.2818    4.3480   -6.4041 H   0  0  0  0  0
    7.3793    0.4457   -2.6779 H   0  0  0  0  0
    7.0253    4.6423   -1.7849 H   0  0  0  0  0
    6.7340    5.1194   -4.1735 H   0  0  0  0  0
    7.0407    0.3829   -0.3887 H   0  0  0  0  0
    7.9113    1.1878    0.8904 H   0  0  0  0  0
   11.3332    0.1815   -2.0290 H   0  0  0  0  0
   12.3509    1.0126   -0.8404 H   0  0  0  0  0
   12.4734    2.1736   -3.0312 H   0  0  0  0  0
   10.7135    2.3273   -3.0961 H   0  0  0  0  0
   10.8010    4.6471   -0.0593 H   0  0  0  0  0
    9.6383    3.9947   -1.2119 H   0  0  0  0  0
   11.3064    2.4527    0.8525 H   0  0  0  0  0
    9.5630    2.6776    0.8965 H   0  0  0  0  0
   12.9056    6.6522   -2.2087 H   0  0  0  0  0
   12.2384    6.0084   -0.7311 H   0  0  0  0  0
   10.7407    7.8554   -0.2466 H   0  0  0  0  0
    8.7215    9.1609   -0.7916 H   0  0  0  0  0
    7.6155    8.8927   -2.9948 H   0  0  0  0  0
    8.5451    7.3051   -4.6599 H   0  0  0  0  0
   10.5582    5.9946   -4.1424 H   0  0  0  0  0
    7.6340   -0.3132   -4.8310 H   0  0  0  0  0
    7.9568    0.8250   -6.1312 H   0  0  0  0  0
    6.2733    0.3547   -5.7496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
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 16 40  1  0  0  0
 16 41  1  0  0  0
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 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3262878

>  <PubChem CID>
86579897

>  <Formula>
C22H26N2O3

>  <Molecular Weight>
366.461000

>  <IUPAC Name>
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-phenylethanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)CC3=CC=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C22H26N2O3/c1-17-8-9-20(14-18(17)2)27-16-22(26)24-12-10-23(11-13-24)21(25)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3

>  <InChI Key>
OZFSNYWIRVFTSZ-UHFFFAOYSA-N

