
 CHEMBL2032437

 64 68  0  0  0  0  0  0  0  0999 V2000
   -1.4277    1.3052   -3.5825 C   0  0  0  0  0
   -2.6003    0.9078   -2.6854 C   0  0  0  0  0
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    0.0378    3.2892   -1.1506 H   0  0  0  0  0
    0.4781    1.6221   -1.4985 H   0  0  0  0  0
    0.2548    2.6454   -3.5963 H   0  0  0  0  0
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   -4.0681    1.0463   -0.4454 H   0  0  0  0  0
   -2.9317    0.1952    0.6000 H   0  0  0  0  0
   -3.1434   -1.8643   -0.7892 H   0  0  0  0  0
   -4.3320   -1.0550   -1.8083 H   0  0  0  0  0
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  -13.1747   -9.2139   -3.9193 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
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  6  7  1  0  0  0
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  7  9  1  0  0  0
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  9 47  1  0  0  0
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 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2032437

>  <PubChem CID>
70685939

>  <Formula>
C29H27F3N2O3

>  <Molecular Weight>
508.541000

>  <IUPAC Name>
1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCC1C(=O)O)CCCC2=CC3=C(C=C2)OC(=N3)C4=CC(=C(C=C4)C5=CC=CC=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCC1C(=O)O)CCCC2=CC3=C(C=C2)OC(=N3)C4=CC(=C(C=C4)C5=CC=CC=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H27F3N2O3/c30-29(31,32)24-18-22(9-10-23(24)20-6-2-1-3-7-20)27-33-25-17-19(8-11-26(25)37-27)5-4-14-34-15-12-21(13-16-34)28(35)36/h1-3,6-11,17-18,21H,4-5,12-16H2,(H,35,36)

>  <InChI Key>
ALKIJLGJRSRYHL-UHFFFAOYSA-N

