
 CHEMBL417171

 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.1574    0.2149   -0.1932 C   0  0  0  0  0
   -2.7082    1.0361    1.0024 C   0  0  0  0  0
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   -3.6479   -2.6664   -4.6205 C   0  0  0  0  0
   -4.7522   -1.8487   -4.9237 C   0  0  0  0  0
   -5.9974   -2.4037   -5.2656 C   0  0  0  0  0
   -6.1384   -3.7992   -5.2722 C   0  0  0  0  0
   -5.0601   -4.6207   -4.9473 C   0  0  0  0  0
   -3.8241   -4.0587   -4.6249 C   0  0  0  0  0
   -7.1735   -1.5307   -5.6325 C   0  0  0  0  0
   -7.6378   -1.7891   -6.8873 F   0  0  0  0  0
   -8.2356   -1.7076   -4.7987 F   0  0  0  0  0
   -6.8955   -0.1978   -5.6070 F   0  0  0  0  0
   -2.0403   -0.9127   -5.0624 O   0  0  0  0  0
    0.5000    0.7170   -0.8588 C   0  0  0  0  0
    0.8391    1.2356   -2.2568 C   0  0  0  0  0
    0.4423    2.6989   -2.4705 C   0  0  0  0  0
    0.8662    3.1836   -3.8598 C   0  0  0  0  0
    0.4717    4.6432   -4.0936 C   0  0  0  0  0
    0.9076    5.1199   -5.4793 C   0  0  0  0  0
    0.4425    6.5127   -5.8116 C   0  0  0  0  0
    0.1526    6.9177   -6.9269 O   0  0  0  0  0
    0.4544    7.3580   -4.7670 O   0  0  0  0  0
   -3.8299   -0.6009    0.0918 H   0  0  0  0  0
   -3.7002    0.8620   -0.8946 H   0  0  0  0  0
   -2.6113    0.4158    1.8989 H   0  0  0  0  0
   -3.3810    1.8752    1.1941 H   0  0  0  0  0
   -1.5073   -1.1849   -0.2582 H   0  0  0  0  0
   -1.9951    0.3345   -2.9105 H   0  0  0  0  0
   -2.1746   -2.6284   -2.1541 H   0  0  0  0  0
   -1.5095   -2.7930   -4.5461 H   0  0  0  0  0
   -4.6363   -0.7639   -4.8996 H   0  0  0  0  0
   -7.0955   -4.2504   -5.5316 H   0  0  0  0  0
   -5.1820   -5.7016   -4.9496 H   0  0  0  0  0
   -2.9949   -4.7193   -4.3780 H   0  0  0  0  0
   -2.3422   -1.1152   -5.9636 H   0  0  0  0  0
    0.8280   -0.3236   -0.7533 H   0  0  0  0  0
    1.0746    1.2968   -0.1264 H   0  0  0  0  0
    0.3702    0.6103   -3.0226 H   0  0  0  0  0
    1.9224    1.1353   -2.4007 H   0  0  0  0  0
    0.9138    3.3247   -1.7030 H   0  0  0  0  0
   -0.6425    2.8123   -2.3618 H   0  0  0  0  0
    0.4007    2.5508   -4.6253 H   0  0  0  0  0
    1.9525    3.0768   -3.9696 H   0  0  0  0  0
    0.9316    5.2719   -3.3213 H   0  0  0  0  0
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    0.4889    4.4491   -6.2386 H   0  0  0  0  0
    1.9991    5.0968   -5.5689 H   0  0  0  0  0
    0.1738    8.2168   -5.1467 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  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 14 40  1  0  0  0
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 16 19  1  0  0  0
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 20 42  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 26 27  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL417171

>  <PubChem CID>
44289977

>  <Formula>
C21H26F3NO4

>  <Molecular Weight>
413.437000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=O)N(C1C=CC(C2=CC(=CC=C2)C(F)(F)F)O)CCCCCCC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C21H26F3NO4/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/h5-7,9,11,14,17-18,26H,1-4,8,10,12-13H2,(H,28,29)/b11-9+/t17-,18?/m0/s1

>  <InChI Key>
ALOFPCCPHHKNFS-UFNCHRQHSA-N

