
 CHEMBL603881

 70 72  0  0  0  0  0  0  0  0999 V2000
    3.7396   -0.2635    3.4077 C   0  0  0  0  0
    3.3133   -1.5652    2.7949 C   0  0  0  0  0
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    3.5528  -12.2263   -5.2519 H   0  0  0  0  0
    1.6305  -13.5396   -4.3821 H   0  0  0  0  0
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    0.6627   -4.5881    4.1121 H   0  0  0  0  0
    2.2570   -4.9185    4.8386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL603881

>  <PubChem CID>
23017429

>  <Formula>
C30H34FNO4

>  <Molecular Weight>
491.603000

>  <IUPAC Name>
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2-fluorophenoxy)methyl]phenyl]propanoic acid

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3F)CCC(=O)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C(CC(C)C)NC(=O)C2=C(C=CC(=C2)COC3=CC=CC=C3F)CCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C30H34FNO4/c1-19(2)13-27(24-15-20(3)14-21(4)16-24)32-30(35)25-17-22(9-10-23(25)11-12-29(33)34)18-36-28-8-6-5-7-26(28)31/h5-10,14-17,19,27H,11-13,18H2,1-4H3,(H,32,35)(H,33,34)

>  <InChI Key>
GZDWUKOMCIOVJR-UHFFFAOYSA-N

