
 CHEMBL3597632

 78 81  0  0  0  0  0  0  0  0999 V2000
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    5.9587  -10.9872    1.3133 H   0  0  0  0  0
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    2.9374  -10.3211    1.8430 H   0  0  0  0  0
    3.5591  -11.8844    1.3221 H   0  0  0  0  0
    2.1919  -11.7498   -0.7755 H   0  0  0  0  0
    1.6093  -10.1640   -0.3193 H   0  0  0  0  0
   -1.8307  -10.9119    2.8444 H   0  0  0  0  0
    1.6846    2.6335   -0.3527 H   0  0  0  0  0
    3.3078    3.2675   -0.5025 H   0  0  0  0  0
    3.5666    3.2061    2.0080 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 47  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3597632

>  <PubChem CID>
46830963

>  <Formula>
C35H32F5NO5

>  <Molecular Weight>
641.635000

>  <IUPAC Name>
4-[1-(3-carboxypropyl)-4-fluoro-2-methyl-7-[2-[4-[4-(2,3,4,6-tetrafluorophenyl)butoxy]phenyl]ethynyl]indol-3-yl]butanoic acid

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C2=C(C=CC(=C2N1CCCC(=O)O)C#CC3=CC=C(C=C3)OCCCCC4=C(C(=C(C=C4F)F)F)F)F)CCCC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(C=CC(=C2N1CCCC(=O)O)C#CC3=CC=C(C=C3)OCCCCC4=C(C(=C(C=C4F)F)F)F)F)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C35H32F5NO5/c1-21-25(7-4-8-30(42)43)32-27(36)17-14-23(35(32)41(21)18-5-9-31(44)45)13-10-22-11-15-24(16-12-22)46-19-3-2-6-26-28(37)20-29(38)34(40)33(26)39/h11-12,14-17,20H,2-9,18-19H2,1H3,(H,42,43)(H,44,45)

>  <InChI Key>
HOXJOAWSVADHMC-UHFFFAOYSA-N

