
 CHEMBL3597631

 78 81  0  0  0  0  0  0  0  0999 V2000
    1.0140   -0.1587    0.3454 C   0  0  0  0  0
    2.4891    0.0351    0.2184 C   0  0  0  0  0
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    4.6916   -0.5370    0.0727 C   0  0  0  0  0
    3.3905   -1.0156    0.1729 N   0  0  0  0  0
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    3.0298   -2.9801    1.6432 C   0  0  0  0  0
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    1.5411   -4.7850    3.7472 O   0  0  0  0  0
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    2.5563    3.1899    1.5254 C   0  0  0  0  0
    1.9831    4.5999    1.5010 C   0  0  0  0  0
    1.8899    5.1501    2.8934 C   0  0  0  0  0
    0.9497    5.0199    3.6587 O   0  0  0  0  0
    3.0038    5.8043    3.2708 O   0  0  0  0  0
    0.7736   -0.8781    1.1338 H   0  0  0  0  0
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    7.9156    1.6323   -0.1969 H   0  0  0  0  0
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    2.3573   -2.4013    2.2892 H   0  0  0  0  0
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    6.3131   -5.4475   -1.9916 H   0  0  0  0  0
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    6.4474   -5.2611    2.3150 H   0  0  0  0  0
    5.2924   -9.4550    1.9608 H   0  0  0  0  0
    5.9478  -10.9614    1.3406 H   0  0  0  0  0
    4.5507  -10.8120   -0.6961 H   0  0  0  0  0
    3.9182   -9.2574   -0.1946 H   0  0  0  0  0
    2.9268  -10.3000    1.8586 H   0  0  0  0  0
    3.5546  -11.8710    1.3691 H   0  0  0  0  0
    2.1820  -11.7830   -0.7298 H   0  0  0  0  0
    1.5893  -10.1940   -0.2986 H   0  0  0  0  0
   -1.8342  -10.9148    2.8900 H   0  0  0  0  0
    1.6655    2.6104   -0.3594 H   0  0  0  0  0
    3.2876    3.2514   -0.5078 H   0  0  0  0  0
    3.5477    3.2010    1.9967 H   0  0  0  0  0
    1.9281    2.5468    2.1556 H   0  0  0  0  0
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    2.5980    5.2708    0.8900 H   0  0  0  0  0
    2.8184    6.0787    4.1934 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
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  2 10  1  0  0  0
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  3 40  1  0  0  0
  4  9  1  0  0  0
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  7  8  1  0  0  0
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 35 36  1  0  0  0
 40 41  1  0  0  0
 40 72  1  0  0  0
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 43 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3597631

>  <PubChem CID>
46830677

>  <Formula>
C35H33F4NO5

>  <Molecular Weight>
623.645000

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

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C35H33F4NO5/c1-22-26(9-5-11-31(41)42)27-10-4-7-24(35(27)40(22)19-6-12-32(43)44)16-13-23-14-17-25(18-15-23)45-20-3-2-8-28-29(36)21-30(37)34(39)33(28)38/h4,7,10,14-15,17-18,21H,2-3,5-6,8-9,11-12,19-20H2,1H3,(H,41,42)(H,43,44)

>  <InChI Key>
HUIIHFBKBWWWJM-UHFFFAOYSA-N

