
 UNII-42I6GGX6D6

 81 84  0  0  0  0  0  0  0  0999 V2000
   -3.0421    3.7965    6.5945 C   0  0  0  0  0
   -1.5578    3.8263    6.8273 C   0  0  0  0  0
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    1.2054    3.8771    7.3695 C   0  0  0  0  0
    0.2916    4.0279    8.4060 C   0  0  0  0  0
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   -1.9290    4.1469    9.1518 F   0  0  0  0  0
   -1.0617    3.4655    4.3394 C   0  0  0  0  0
   -1.1289    4.7943    3.5825 C   0  0  0  0  0
   -1.6358    4.5854    2.1576 C   0  0  0  0  0
   -1.6825    5.8972    1.3745 C   0  0  0  0  0
   -2.1354    5.6721    0.0347 O   0  0  0  0  0
   -3.4776    5.4592   -0.1183 C   0  0  0  0  0
   -3.8350    4.4705   -1.0368 C   0  0  0  0  0
   -5.1812    4.1829   -1.2796 C   0  0  0  0  0
   -6.1744    4.9000   -0.6118 C   0  0  0  0  0
   -5.8179    5.9075    0.2881 C   0  0  0  0  0
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   -7.5567    4.6324   -0.8633 C   0  0  0  0  0
   -8.7258    4.4576   -1.0697 C   0  0  0  0  0
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  -10.3981    1.7887   -1.2526 N   0  0  0  0  0
   -9.0423    1.3315   -0.9661 C   0  0  0  0  0
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   -7.3517    0.8004    0.8245 C   0  0  0  0  0
   -7.1398    0.6716    2.3049 C   0  0  0  0  0
   -6.6745    1.5200    3.0459 O   0  0  0  0  0
   -7.5663   -0.5113    2.7860 O   0  0  0  0  0
  -11.3693   -0.5527   -1.3119 C   0  0  0  0  0
  -14.0085    1.2227   -1.8301 C   0  0  0  0  0
  -14.7718    1.1338   -0.5080 C   0  0  0  0  0
  -16.2014    0.6577   -0.7222 C   0  0  0  0  0
  -16.9049    0.5190    0.5956 C   0  0  0  0  0
  -16.9048   -0.4686    1.3112 O   0  0  0  0  0
  -17.5378    1.6449    0.9721 O   0  0  0  0  0
   -3.3565    2.7922    6.2935 H   0  0  0  0  0
   -3.3249    4.5153    5.8193 H   0  0  0  0  0
   -3.6025    4.0633    7.4964 H   0  0  0  0  0
    1.4747    3.5776    5.2632 H   0  0  0  0  0
    2.2723    3.8993    7.5747 H   0  0  0  0  0
    0.6284    4.1669    9.4281 H   0  0  0  0  0
   -2.0286    2.9512    4.2981 H   0  0  0  0  0
   -0.3549    2.7895    3.8403 H   0  0  0  0  0
   -0.1357    5.2600    3.5575 H   0  0  0  0  0
   -1.7918    5.4942    4.1061 H   0  0  0  0  0
   -2.6329    4.1298    2.1855 H   0  0  0  0  0
   -0.9940    3.8722    1.6253 H   0  0  0  0  0
   -0.6652    6.2976    1.2906 H   0  0  0  0  0
   -2.2650    6.6658    1.8921 H   0  0  0  0  0
   -3.0610    3.9173   -1.5616 H   0  0  0  0  0
   -5.4433    3.4090   -1.9949 H   0  0  0  0  0
   -6.5856    6.4853    0.7974 H   0  0  0  0  0
   -4.2289    7.0065    1.2035 H   0  0  0  0  0
  -12.7890    6.4334   -1.8457 H   0  0  0  0  0
  -10.3512    6.5046   -1.4374 H   0  0  0  0  0
   -8.3384    1.9689   -1.5049 H   0  0  0  0  0
   -8.9216    0.3358   -1.4077 H   0  0  0  0  0
   -9.4912    0.6316    1.0284 H   0  0  0  0  0
   -8.9100    2.2789    0.9822 H   0  0  0  0  0
   -6.6034    1.4961    0.4292 H   0  0  0  0  0
   -7.1580   -0.1708    0.3544 H   0  0  0  0  0
   -7.4021   -0.4526    3.7510 H   0  0  0  0  0
  -10.7295   -0.8628   -0.4808 H   0  0  0  0  0
  -10.9581   -0.9555   -2.2430 H   0  0  0  0  0
  -12.3479   -1.0148   -1.1479 H   0  0  0  0  0
  -13.9936    0.2406   -2.3184 H   0  0  0  0  0
  -14.5354    1.8918   -2.5212 H   0  0  0  0  0
  -14.7807    2.1130   -0.0115 H   0  0  0  0  0
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  7  8  1  0  0  0
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 44 81  1  0  0  0
M  END

>  <Chemical Name>
UNII-42I6GGX6D6

>  <PubChem CID>
46830962

>  <Formula>
C36H37F2NO5

>  <Molecular Weight>
601.691000

>  <IUPAC Name>
4-[1-(3-carboxypropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC=C1F)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=C(C=C3)F)C(=C(N4CCCC(=O)O)C)CCCC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1F)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=C(C=C3)F)C(=C(N4CCCC(=O)O)C)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C36H37F2NO5/c1-24-27(9-5-11-31(24)37)8-3-4-23-44-29-19-15-26(16-20-29)14-17-28-18-21-32(38)35-30(10-6-12-33(40)41)25(2)39(36(28)35)22-7-13-34(42)43/h5,9,11,15-16,18-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43)

>  <InChI Key>
SILHYVDKGHXGBL-UHFFFAOYSA-N

