
 CHEMBL3597626

 81 84  0  0  0  0  0  0  0  0999 V2000
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    1.2909    3.9441    4.9328 H   0  0  0  0  0
    2.3447    4.4881    7.0911 H   0  0  0  0  0
    0.9712    5.3157    8.9687 H   0  0  0  0  0
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   -3.0723    3.8029   -1.8986 H   0  0  0  0  0
   -5.4642    3.3058   -2.2911 H   0  0  0  0  0
   -6.5459    6.6169    0.2446 H   0  0  0  0  0
   -4.1815    7.1210    0.6170 H   0  0  0  0  0
  -13.9973    4.3492   -2.1374 H   0  0  0  0  0
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   -9.6515    0.6474    0.7422 H   0  0  0  0  0
   -9.0595    2.2998    0.7293 H   0  0  0  0  0
   -6.7440    1.4956    0.2791 H   0  0  0  0  0
   -7.3163   -0.1667    0.2014 H   0  0  0  0  0
   -8.0868   -0.0285    2.5924 H   0  0  0  0  0
   -7.5461    1.6409    2.6803 H   0  0  0  0  0
   -4.2962    0.7346    3.0468 H   0  0  0  0  0
  -10.7010   -0.8670   -2.4429 H   0  0  0  0  0
  -12.3704   -0.9900   -1.8985 H   0  0  0  0  0
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  1  2  1  0  0  0
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  2  7  1  0  0  0
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  3  9  1  0  0  0
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  5  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3597626

>  <PubChem CID>
122183760

>  <Formula>
C36H38ClNO5

>  <Molecular Weight>
600.152000

>  <IUPAC Name>
5-[3-(2-carboxyethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-1-yl]pentanoic acid

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CCCCC(=O)O)C)CCC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CCCCC(=O)O)C)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C36H38ClNO5/c1-25-28(10-8-13-33(25)37)9-4-6-24-43-30-19-16-27(17-20-30)15-18-29-11-7-12-32-31(21-22-35(41)42)26(2)38(36(29)32)23-5-3-14-34(39)40/h7-8,10-13,16-17,19-20H,3-6,9,14,21-24H2,1-2H3,(H,39,40)(H,41,42)

>  <InChI Key>
BFFACUFNGPXFFL-UHFFFAOYSA-N

