
 CHEMBL365714

 64 68  0  0  0  0  0  0  0  0999 V2000
    5.0654   19.5774   -4.4461 C   0  0  0  0  0
    4.1221   18.5192   -4.3347 O   0  0  0  0  0
    4.5826   17.3342   -3.8318 C   0  0  0  0  0
    5.8957   17.0525   -3.4682 C   0  0  0  0  0
    6.2336   15.7848   -2.9737 C   0  0  0  0  0
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    3.9544   15.0791   -3.1819 C   0  0  0  0  0
    3.6160   16.3404   -3.6887 C   0  0  0  0  0
    5.6522   13.4265   -2.3117 C   0  0  0  0  0
    6.6621   13.2611   -1.3467 C   0  0  0  0  0
    7.0751   11.9919   -0.9251 C   0  0  0  0  0
    6.4661   10.8432   -1.4357 C   0  0  0  0  0
    5.4263   10.9884   -2.3595 C   0  0  0  0  0
    5.0371   12.2594   -2.7975 C   0  0  0  0  0
    6.9600    9.4758   -1.0323 C   0  0  0  0  0
    8.1479    8.9982   -1.8565 C   0  0  0  0  0
    9.2467    8.7753   -1.3566 O   0  0  0  0  0
    7.8599    8.7734   -3.1885 N   0  0  0  0  0
    8.8601    8.3121   -4.1474 C   0  0  0  0  0
    8.2057    7.4587   -5.2356 C   0  0  0  0  0
    7.4091    8.3110   -6.2250 C   0  0  0  0  0
    8.1817    9.3977   -6.8404 N   0  0  0  0  0
    8.8053   10.2422   -5.8081 C   0  0  0  0  0
    9.6362    9.4754   -4.7716 C   0  0  0  0  0
    9.1614    8.9487   -7.8449 C   0  0  0  0  0
    8.5429    8.1845   -9.0017 C   0  0  0  0  0
    8.7418    6.7976   -9.1136 C   0  0  0  0  0
    8.1260    6.1317  -10.1511 C   0  0  0  0  0
    7.3430    6.7861  -11.0708 C   0  0  0  0  0
    7.1307    8.1470  -11.0031 C   0  0  0  0  0
    7.7345    8.8490   -9.9539 C   0  0  0  0  0
    6.8245    5.9452  -12.0056 O   0  0  0  0  0
    7.3581    4.6804  -11.5548 C   0  0  0  0  0
    8.1973    4.7939  -10.3869 O   0  0  0  0  0
    4.5398   20.4546   -4.8354 H   0  0  0  0  0
    5.8608   19.3242   -5.1548 H   0  0  0  0  0
    5.4778   19.8439   -3.4672 H   0  0  0  0  0
    6.6874   17.7873   -3.5638 H   0  0  0  0  0
    7.2775   15.5986   -2.7277 H   0  0  0  0  0
    3.1599   14.3434   -3.0723 H   0  0  0  0  0
    2.5873   16.5465   -3.9714 H   0  0  0  0  0
    7.1521   14.1282   -0.9077 H   0  0  0  0  0
    7.8802   11.9118   -0.1973 H   0  0  0  0  0
    4.9159   10.1168   -2.7631 H   0  0  0  0  0
    4.2548   12.3227   -3.5510 H   0  0  0  0  0
    6.1555    8.7357   -1.1163 H   0  0  0  0  0
    7.2524    9.4865    0.0256 H   0  0  0  0  0
    7.0239    9.2093   -3.5564 H   0  0  0  0  0
    9.5674    7.6827   -3.5929 H   0  0  0  0  0
    7.5403    6.7133   -4.7829 H   0  0  0  0  0
    8.9817    6.9004   -5.7725 H   0  0  0  0  0
    6.9514    7.6640   -6.9810 H   0  0  0  0  0
    6.5531    8.7598   -5.7050 H   0  0  0  0  0
    9.4278   11.0142   -6.2754 H   0  0  0  0  0
    8.0099   10.7902   -5.2885 H   0  0  0  0  0
   10.5397    9.0810   -5.2544 H   0  0  0  0  0
    9.9780   10.1704   -3.9941 H   0  0  0  0  0
    9.9581    8.3452   -7.3930 H   0  0  0  0  0
    9.6611    9.8251   -8.2802 H   0  0  0  0  0
    9.3464    6.2509   -8.3973 H   0  0  0  0  0
    6.5077    8.6515  -11.7324 H   0  0  0  0  0
    7.5659    9.9218   -9.8628 H   0  0  0  0  0
    6.5223    4.0112  -11.3212 H   0  0  0  0  0
    7.9457    4.2381  -12.3662 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
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 26 31  1  0  0  0
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 27 28  1  0  0  0
 27 60  1  0  0  0
 28 34  1  0  0  0
 28 29  2  0  0  0
 29 32  1  0  0  0
 29 30  1  0  0  0
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 30 61  1  0  0  0
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 33 34  1  0  0  0
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 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365714

>  <PubChem CID>
44397026

>  <Formula>
C28H30N2O4

>  <Molecular Weight>
458.558000

>  <IUPAC Name>
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-[4-(4-methoxyphenyl)phenyl]acetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NC3CCN(CC3)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C28H30N2O4/c1-32-25-9-7-23(8-10-25)22-5-2-20(3-6-22)17-28(31)29-24-12-14-30(15-13-24)18-21-4-11-26-27(16-21)34-19-33-26/h2-11,16,24H,12-15,17-19H2,1H3,(H,29,31)

>  <InChI Key>
PPUDNFXJSZDKQT-UHFFFAOYSA-N

