
 CHEMBL3793911

 57 59  0  0  0  0  0  0  0  0999 V2000
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    5.4029    0.3534   -0.0033 N   0  0  0  0  0
    6.4097    1.1854   -0.6899 C   0  0  0  0  0
    6.0257    2.6820   -0.6900 C   0  0  0  0  0
    6.8634    3.5086   -1.5814 N   0  0  0  0  0
    6.5906    3.3018   -3.0122 C   0  0  0  0  0
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    5.0785    5.3274   -3.1234 C   0  0  0  0  0
    5.4093    5.5640   -1.6481 C   0  0  0  0  0
    6.7536    4.9421   -1.2592 C   0  0  0  0  0
    5.9660    6.1321   -3.9093 O   0  0  0  0  0
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    6.4546    8.4647   -6.1663 O   0  0  0  0  0
    7.4038    6.4822   -6.5577 O   0  0  0  0  0
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    6.3589    0.9386    2.0201 O   0  0  0  0  0
    4.8985   -0.8591    2.1531 C   0  0  0  0  0
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    4.0113   -3.1015    2.3760 C   0  0  0  0  0
    4.6304   -2.1169    1.6013 C   0  0  0  0  0
    0.4956   -0.1513   -3.8498 H   0  0  0  0  0
   -0.3749   -0.3998   -2.3347 H   0  0  0  0  0
    0.4446   -1.7728   -3.1093 H   0  0  0  0  0
    3.0522   -0.5871   -3.8727 H   0  0  0  0  0
    5.1121   -0.1968   -2.6597 H   0  0  0  0  0
    2.8454    0.3081    0.9929 H   0  0  0  0  0
    0.8044   -0.1743   -0.2261 H   0  0  0  0  0
    6.5855    0.7969   -1.6940 H   0  0  0  0  0
    7.3733    1.0700   -0.1771 H   0  0  0  0  0
    6.1412    3.0381    0.3422 H   0  0  0  0  0
    4.9623    2.8021   -0.9235 H   0  0  0  0  0
    6.6638    2.2420   -3.2762 H   0  0  0  0  0
    7.3889    3.7887   -3.5881 H   0  0  0  0  0
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    4.0452    5.6499   -3.3032 H   0  0  0  0  0
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    4.6117    5.1486   -1.0208 H   0  0  0  0  0
    7.5628    5.4768   -1.7737 H   0  0  0  0  0
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    4.8337    0.3439    3.9510 H   0  0  0  0  0
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    3.2119   -3.6152    4.3116 H   0  0  0  0  0
    3.7908   -4.0741    1.9429 H   0  0  0  0  0
    4.9012   -2.3436    0.5738 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
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 15 16  1  0  0  0
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 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3793911

>  <PubChem CID>
127029417

>  <Formula>
C23H28N2O4

>  <Molecular Weight>
396.487000

>  <IUPAC Name>
2-[1-[2-(N-benzoyl-4-methylanilino)ethyl]piperidin-4-yl]oxyacetic acid

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)N(CCN2CCC(CC2)OCC(=O)O)C(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N(CCN2CCC(CC2)OCC(=O)O)C(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H28N2O4/c1-18-7-9-20(10-8-18)25(23(28)19-5-3-2-4-6-19)16-15-24-13-11-21(12-14-24)29-17-22(26)27/h2-10,21H,11-17H2,1H3,(H,26,27)

>  <InChI Key>
BOQIBRQHNFTPDW-UHFFFAOYSA-N

