
 CHEMBL3597526

 74 77  0  0  0  0  0  0  0  0999 V2000
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    1.0633    9.8281   -2.0250 C   0  0  0  0  0
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    3.3485   10.6736   -2.1494 C   0  0  0  0  0
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    2.0292   10.5184   -4.0826 F   0  0  0  0  0
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    0.1571    7.5868    0.3459 C   0  0  0  0  0
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   -6.3655    1.9714   -0.9501 O   0  0  0  0  0
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    2.5700    9.8633    1.0470 H   0  0  0  0  0
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    4.1606   11.0679   -2.7515 H   0  0  0  0  0
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    1.0895    7.2753    0.8328 H   0  0  0  0  0
    0.1601    7.1394   -0.6554 H   0  0  0  0  0
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   -6.6966    5.3167    2.1192 H   0  0  0  0  0
   -4.9706    5.4796   -1.8323 H   0  0  0  0  0
   -2.7476    5.2486   -0.8810 H   0  0  0  0  0
   -7.3077    6.0685   -1.5454 H   0  0  0  0  0
   -8.5685    4.5634    0.8422 H   0  0  0  0  0
  -10.0326    7.2944   -0.2579 H   0  0  0  0  0
  -12.0085    7.6337   -1.6861 H   0  0  0  0  0
  -12.7948    5.8302   -3.1831 H   0  0  0  0  0
  -10.3369    1.2986   -3.2299 H   0  0  0  0  0
  -13.3956    3.5553   -4.1856 H   0  0  0  0  0
  -12.7468    1.9438   -4.4541 H   0  0  0  0  0
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  1  2  1  0  0  0
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 33 34  1  0  0  0
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 34 36  1  0  0  0
 34 35  2  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3597526

>  <PubChem CID>
122183683

>  <Formula>
C33H34FNO5

>  <Molecular Weight>
543.635000

>  <IUPAC Name>
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC=C1F)CCCCOC2=CC=C(C=C2)C=CC3=CC=CC4=C3N(C=C4CCCC(=O)O)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1F)CCCCOC2=CC=C(C=C2)/C=C/C3=CC=CC4=C3N(C=C4CCCC(=O)O)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C33H34FNO5/c1-23-25(8-5-12-30(23)34)7-2-3-20-40-28-18-15-24(16-19-28)14-17-26-9-4-11-29-27(10-6-13-31(36)37)21-35(33(26)29)22-32(38)39/h4-5,8-9,11-12,14-19,21H,2-3,6-7,10,13,20,22H2,1H3,(H,36,37)(H,38,39)/b17-14+

>  <InChI Key>
CTNCLMQKMHDOHK-SAPNQHFASA-N

