
 CHEMBL291182

 57 58  0  0  0  0  0  0  0  0999 V2000
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    7.3165   -0.6290   -3.6985 C   0  0  0  0  0
    8.1144   -1.0973   -4.6978 F   0  0  0  0  0
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    2.7810    1.5249   -1.0388 C   0  0  0  0  0
    4.1730    2.1064   -0.7918 C   0  0  0  0  0
    4.7609    2.7203   -2.0635 C   0  0  0  0  0
    6.1537    3.2951   -1.8034 C   0  0  0  0  0
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    8.3115    5.6510   -2.3028 O   0  0  0  0  0
    9.0796    3.6730   -2.9923 O   0  0  0  0  0
   -1.4168   -1.9321   -0.0970 H   0  0  0  0  0
   -1.0732   -0.8901   -1.4871 H   0  0  0  0  0
   -1.7555   -0.0149    1.3406 H   0  0  0  0  0
   -2.3237    0.6472   -0.2283 H   0  0  0  0  0
    0.7200   -1.4403    0.9295 H   0  0  0  0  0
    1.4977   -1.1358   -2.0183 H   0  0  0  0  0
    0.7668   -2.6319   -1.4533 H   0  0  0  0  0
    2.5389   -2.8986    0.2693 H   0  0  0  0  0
    3.3794   -1.4939   -0.3473 H   0  0  0  0  0
    2.7117   -3.9272   -2.0882 H   0  0  0  0  0
    5.9327   -2.0819   -1.8368 H   0  0  0  0  0
    5.5600   -0.3538   -5.7648 H   0  0  0  0  0
    3.2580   -1.2392   -5.9327 H   0  0  0  0  0
    2.2864   -2.5524   -4.0893 H   0  0  0  0  0
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    2.0769    1.8233    0.9682 H   0  0  0  0  0
    2.1244    2.2954   -1.4619 H   0  0  0  0  0
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    4.8383    1.3164   -0.4224 H   0  0  0  0  0
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    4.8170    1.9600   -2.8515 H   0  0  0  0  0
    6.8275    2.4948   -1.4722 H   0  0  0  0  0
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    6.8022    3.2652   -3.8826 H   0  0  0  0  0
    9.8892    4.1616   -2.7362 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL291182

>  <PubChem CID>
44289968

>  <Formula>
C21H28F3NO4

>  <Molecular Weight>
415.453000

>  <IUPAC Name>
7-[(2S)-2-[(3R)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxopyrrolidin-1-yl]heptanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(C2=CC(=CC=C2)C(F)(F)F)O)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CC[C@H](C2=CC(=CC=C2)C(F)(F)F)O)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H28F3NO4/c22-21(23,24)16-7-5-6-15(14-16)18(26)11-9-17-10-12-19(27)25(17)13-4-2-1-3-8-20(28)29/h5-7,14,17-18,26H,1-4,8-13H2,(H,28,29)/t17-,18+/m0/s1

>  <InChI Key>
BUAJWRNWBMLUCH-ZWKOTPCHSA-N

