
 CHEMBL186469

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.8108   -0.3480   -6.6117 C   0  0  0  0  0
    6.1175   -1.7371   -6.5834 O   0  0  0  0  0
    6.6399   -2.2254   -5.4168 C   0  0  0  0  0
    6.6113   -3.6184   -5.3034 C   0  0  0  0  0
    7.0908   -4.2484   -4.1560 C   0  0  0  0  0
    7.6230   -3.4834   -3.1203 C   0  0  0  0  0
    7.6883   -2.0882   -3.2354 C   0  0  0  0  0
    7.1843   -1.4584   -4.3836 C   0  0  0  0  0
    8.2607   -1.3183   -2.0956 C   0  0  0  0  0
    8.2754   -1.8105   -0.9707 O   0  0  0  0  0
    8.7735   -0.0709   -2.3762 N   0  0  0  0  0
    9.4136    0.7442   -1.3473 C   0  0  0  0  0
   10.8771    0.3390   -1.1531 C   0  0  0  0  0
   11.7265    0.7641   -2.3478 C   0  0  0  0  0
   11.5389    2.2468   -2.6717 C   0  0  0  0  0
   10.1230    2.5974   -2.9014 N   0  0  0  0  0
    9.3165    2.2413   -1.7092 C   0  0  0  0  0
   10.0353    4.0452   -3.1922 C   0  0  0  0  0
    8.6512    4.5093   -3.5960 C   0  0  0  0  0
    8.1986    4.3341   -4.9139 C   0  0  0  0  0
    6.9234    4.7589   -5.2238 C   0  0  0  0  0
    6.0991    5.3303   -4.2827 C   0  0  0  0  0
    6.5037    5.5166   -2.9802 C   0  0  0  0  0
    7.7949    5.1062   -2.6385 C   0  0  0  0  0
    4.8843    5.6681   -4.7909 O   0  0  0  0  0
    5.0386    5.2482   -6.1617 C   0  0  0  0  0
    6.3305    4.6707   -6.4451 O   0  0  0  0  0
    5.1432   -0.0727   -5.7879 H   0  0  0  0  0
    5.2854   -0.1417   -7.5492 H   0  0  0  0  0
    6.7230    0.2569   -6.6006 H   0  0  0  0  0
    6.1933   -4.2157   -6.1106 H   0  0  0  0  0
    7.0437   -5.3306   -4.0670 H   0  0  0  0  0
    7.9885   -3.9758   -2.2209 H   0  0  0  0  0
    7.2022   -0.3775   -4.4509 H   0  0  0  0  0
    8.9365    0.2174   -3.3333 H   0  0  0  0  0
    8.8732    0.5755   -0.4079 H   0  0  0  0  0
   10.9709   -0.7417   -0.9980 H   0  0  0  0  0
   11.2654    0.8262   -0.2494 H   0  0  0  0  0
   12.7830    0.5686   -2.1304 H   0  0  0  0  0
   11.4665    0.1586   -3.2246 H   0  0  0  0  0
   11.9575    2.8487   -1.8536 H   0  0  0  0  0
   12.1245    2.4727   -3.5713 H   0  0  0  0  0
    9.6283    2.8419   -0.8446 H   0  0  0  0  0
    8.2588    2.4580   -1.8980 H   0  0  0  0  0
   10.7107    4.2920   -4.0233 H   0  0  0  0  0
   10.3875    4.6403   -2.3384 H   0  0  0  0  0
    8.8286    3.8795   -5.6709 H   0  0  0  0  0
    5.8414    5.9616   -2.2465 H   0  0  0  0  0
    8.1352    5.2376   -1.6130 H   0  0  0  0  0
    4.2668    4.5036   -6.3881 H   0  0  0  0  0
    4.8903    6.1173   -6.8129 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
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  5  6  2  0  0  0
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  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL186469

>  <PubChem CID>
44397008

>  <Formula>
C21H24N2O4

>  <Molecular Weight>
368.433000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)C(=O)NC2CCCN(C2)CC3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C(=O)NC2CCCN(C2)CC3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C21H24N2O4/c1-25-18-6-2-4-16(11-18)21(24)22-17-5-3-9-23(13-17)12-15-7-8-19-20(10-15)27-14-26-19/h2,4,6-8,10-11,17H,3,5,9,12-14H2,1H3,(H,22,24)

>  <InChI Key>
QMDNVVIVCHVJDP-UHFFFAOYSA-N

