
 CHEMBL3947618

 62 65  0  0  0  0  0  0  0  0999 V2000
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   -3.5749   -1.1936   -3.7486 F   0  0  0  0  0
   -0.9313    1.5969    1.1868 H   0  0  0  0  0
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    0.7241    1.5434   -0.6974 H   0  0  0  0  0
    2.2926    2.6336   -0.1964 H   0  0  0  0  0
    3.5113    2.9140    1.0024 H   0  0  0  0  0
    0.1102    3.6998    0.0020 H   0  0  0  0  0
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   -3.8834   -3.5380   -4.7335 H   0  0  0  0  0
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  9 17  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3947618

>  <PubChem CID>
117903165

>  <Formula>
C28H28FNO4

>  <Molecular Weight>
461.533000

>  <IUPAC Name>
4-[[benzyl-[4-(2-fluorophenoxy)cyclohexanecarbonyl]amino]methyl]benzoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(CCC1C(=O)N(CC2=CC=CC=C2)CC3=CC=C(C=C3)C(=O)O)OC4=CC=CC=C4F

>  <Isomeric SMILES>
C1CC(CCC1C(=O)N(CC2=CC=CC=C2)CC3=CC=C(C=C3)C(=O)O)OC4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C28H28FNO4/c29-25-8-4-5-9-26(25)34-24-16-14-22(15-17-24)27(31)30(18-20-6-2-1-3-7-20)19-21-10-12-23(13-11-21)28(32)33/h1-13,22,24H,14-19H2,(H,32,33)

>  <InChI Key>
NPQKNKYIENOLIA-UHFFFAOYSA-N

