
 CHEMBL171115

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.9747   -0.8289    2.6867 C   0  0  0  0  0
    8.6076   -0.3203    3.0536 C   0  0  0  0  0
    7.9048   -0.8767    3.8913 O   0  0  0  0  0
    8.2389    0.8236    2.3943 N   0  0  0  0  0
    6.9780    1.4702    2.6700 C   0  0  0  0  0
    6.8223    2.6982    1.8158 C   0  0  0  0  0
    6.2631    2.6048    0.5353 C   0  0  0  0  0
    6.1798    3.7318   -0.2839 C   0  0  0  0  0
    6.6653    4.9711    0.1577 C   0  0  0  0  0
    7.2209    5.0643    1.4402 C   0  0  0  0  0
    7.3030    3.9373    2.2599 C   0  0  0  0  0
    6.5995    6.1853   -0.7440 C   0  0  0  0  0
    7.9193    6.7574   -1.0688 N   0  0  0  0  0
    8.7928    5.8132   -1.8061 C   0  0  0  0  0
    8.3326    5.4670   -3.2407 C   0  0  0  0  0
    8.0942    6.6950   -4.0360 N   0  0  0  0  0
    7.2614    7.7052   -3.3517 C   0  0  0  0  0
    7.7696    7.9698   -1.9119 C   0  0  0  0  0
    7.7829    6.4018   -5.3755 C   0  0  0  0  0
    6.5126    6.5764   -5.9359 C   0  0  0  0  0
    6.2580    6.2411   -7.2714 C   0  0  0  0  0
    7.2683    5.7354   -8.0871 C   0  0  0  0  0
    8.5412    5.5646   -7.5523 C   0  0  0  0  0
    8.7889    5.8933   -6.2123 C   0  0  0  0  0
    6.8831    5.4520   -9.3674 O   0  0  0  0  0
    7.8893    4.9664  -10.2466 C   0  0  0  0  0
   10.2837   -0.4647    1.7028 H   0  0  0  0  0
    9.9554   -1.9216    2.6546 H   0  0  0  0  0
   10.6953   -0.4941    3.4373 H   0  0  0  0  0
    8.8912    1.2868    1.7756 H   0  0  0  0  0
    6.9381    1.7271    3.7351 H   0  0  0  0  0
    6.1663    0.7569    2.4836 H   0  0  0  0  0
    5.8965    1.6494    0.1656 H   0  0  0  0  0
    5.7433    3.6323   -1.2754 H   0  0  0  0  0
    7.6099    6.0172    1.7941 H   0  0  0  0  0
    7.7552    4.0303    3.2454 H   0  0  0  0  0
    6.0012    6.9393   -0.2148 H   0  0  0  0  0
    6.0301    5.9312   -1.6453 H   0  0  0  0  0
    8.9391    4.8889   -1.2357 H   0  0  0  0  0
    9.7920    6.2667   -1.8653 H   0  0  0  0  0
    9.1175    4.8528   -3.6989 H   0  0  0  0  0
    7.4197    4.8594   -3.2054 H   0  0  0  0  0
    7.2977    8.6490   -3.9093 H   0  0  0  0  0
    6.2149    7.3856   -3.3011 H   0  0  0  0  0
    8.7489    8.4638   -1.9706 H   0  0  0  0  0
    7.1062    8.6889   -1.4160 H   0  0  0  0  0
    5.6816    6.9514   -5.3488 H   0  0  0  0  0
    5.2577    6.3756   -7.6756 H   0  0  0  0  0
    9.3667    5.1832   -8.1427 H   0  0  0  0  0
    9.7965    5.7689   -5.8213 H   0  0  0  0  0
    7.4266    4.8021  -11.2245 H   0  0  0  0  0
    8.2861    4.0063   -9.9005 H   0  0  0  0  0
    8.6895    5.7026  -10.3760 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  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  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
 16 19  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL171115

>  <PubChem CID>
18423164

>  <Formula>
C21H27N3O2

>  <Molecular Weight>
353.466000

>  <IUPAC Name>
N-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]acetamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NCC1=CC=C(C=C1)CN2CCN(CC2)C3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC(=O)NCC1=CC=C(C=C1)CN2CCN(CC2)C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C21H27N3O2/c1-17(25)22-15-18-3-5-19(6-4-18)16-23-11-13-24(14-12-23)20-7-9-21(26-2)10-8-20/h3-10H,11-16H2,1-2H3,(H,22,25)

>  <InChI Key>
DQXHFJPTTIOPNF-UHFFFAOYSA-N

