
 CHEMBL188937

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.0084   -5.5294    1.0366 C   0  0  0  0  0
    3.1353   -4.5423    0.8598 C   0  0  0  0  0
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    7.5886   -2.1400    0.2123 N   0  0  0  0  0
    8.6969   -1.2066    0.0305 C   0  0  0  0  0
    9.9090   -1.6385    0.8586 C   0  0  0  0  0
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   11.0405   -2.4058   -1.2558 C   0  0  0  0  0
    9.8340   -2.1373   -2.0559 N   0  0  0  0  0
    9.0648   -1.0134   -1.4594 C   0  0  0  0  0
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   12.9189   -3.7983   -5.1069 C   0  0  0  0  0
   12.2032   -4.8109   -5.6982 C   0  0  0  0  0
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   12.9990   -5.6797   -6.3777 O   0  0  0  0  0
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    4.5932   -5.9786    2.0481 O   0  0  0  0  0
    5.5987   -5.9903    3.0555 C   0  0  0  0  0
    1.1332   -5.0337    1.4707 H   0  0  0  0  0
    2.2662   -6.3546    1.7065 H   0  0  0  0  0
    1.7356   -5.9589    0.0672 H   0  0  0  0  0
    6.4500   -4.0716    1.5494 H   0  0  0  0  0
    3.7679   -1.5070   -0.5901 H   0  0  0  0  0
    1.6326   -1.3044   -1.2644 H   0  0  0  0  0
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    0.0985   -1.8070   -0.5480 H   0  0  0  0  0
    7.7666   -3.1146    0.0043 H   0  0  0  0  0
    8.3656   -0.2352    0.4195 H   0  0  0  0  0
    9.6030   -1.9490    1.8648 H   0  0  0  0  0
   10.5781   -0.7774    0.9813 H   0  0  0  0  0
   11.6049   -2.9570    0.7505 H   0  0  0  0  0
   10.1002   -3.6901    0.2060 H   0  0  0  0  0
   11.7164   -1.5398   -1.2649 H   0  0  0  0  0
   11.5933   -3.2574   -1.6669 H   0  0  0  0  0
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    9.2634   -1.5353   -3.9998 H   0  0  0  0  0
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    5.5259   -5.1143    3.7095 H   0  0  0  0  0
    6.5946   -6.0665    2.6084 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL188937

>  <PubChem CID>
44397476

>  <Formula>
C23H28N2O5

>  <Molecular Weight>
412.486000

>  <IUPAC Name>
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3,5-dimethoxy-4-methylbenzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=C(C=C1OC)C(=O)NC2CCCN(C2)CC3=CC4=C(C=C3)OCO4)OC

>  <Isomeric SMILES>
CC1=C(C=C(C=C1OC)C(=O)NC2CCCN(C2)CC3=CC4=C(C=C3)OCO4)OC

>  <InChI Std. ID>
InChI=1S/C23H28N2O5/c1-15-20(27-2)10-17(11-21(15)28-3)23(26)24-18-5-4-8-25(13-18)12-16-6-7-19-22(9-16)30-14-29-19/h6-7,9-11,18H,4-5,8,12-14H2,1-3H3,(H,24,26)

>  <InChI Key>
ASYWRGGARJFSPX-UHFFFAOYSA-N

