
 CHEMBL378968

 55 57  0  0  0  0  0  0  0  0999 V2000
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   -1.1435    0.7392    1.1945 C   0  0  0  0  0
    0.1905    1.4311    1.2642 C   0  0  0  0  0
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    3.0971   -2.7362   -2.8065 C   0  0  0  0  0
    3.3446   -3.8234   -3.8292 C   0  0  0  0  0
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    3.8108   -5.8615   -5.7072 C   0  0  0  0  0
    4.8851   -5.1967   -5.1209 C   0  0  0  0  0
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    1.4800   -6.1484   -5.9149 F   0  0  0  0  0
    4.1741   -3.8668   -0.9291 O   0  0  0  0  0
    2.5694    0.7885    1.1555 C   0  0  0  0  0
    3.2875    1.4812    0.0007 C   0  0  0  0  0
    4.7345    1.7886    0.3823 C   0  0  0  0  0
    5.5000    2.3941   -0.7556 C   0  0  0  0  0
    5.6031    3.7256   -1.1015 C   0  0  0  0  0
    6.4687    3.9262   -2.2156 C   0  0  0  0  0
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    6.4116    1.3993   -1.8086 S   0  0  0  0  0
    7.9283    2.5248   -3.7768 C   0  0  0  0  0
    8.3254    1.4672   -4.2481 O   0  0  0  0  0
    8.3947    3.6934   -4.2738 O   0  0  0  0  0
   -1.5071   -1.3230    0.5718 H   0  0  0  0  0
   -1.0215   -0.2164   -0.7212 H   0  0  0  0  0
   -1.4447    0.4519    2.2065 H   0  0  0  0  0
   -1.8988    1.3872    0.7433 H   0  0  0  0  0
    0.7188   -1.3736    1.5110 H   0  0  0  0  0
    1.2895   -0.8748   -1.4725 H   0  0  0  0  0
    0.4998   -2.3412   -0.8917 H   0  0  0  0  0
    2.5623   -2.6718    0.6487 H   0  0  0  0  0
    3.3595   -1.4592   -0.3249 H   0  0  0  0  0
    2.1918   -4.0852   -1.3569 H   0  0  0  0  0
    3.9252   -2.0172   -2.8469 H   0  0  0  0  0
    2.1977   -2.1878   -3.1099 H   0  0  0  0  0
    1.2433   -4.2598   -4.1703 H   0  0  0  0  0
    3.9747   -6.6512   -6.4328 H   0  0  0  0  0
    5.9036   -5.4679   -5.3859 H   0  0  0  0  0
    5.5048   -3.6799   -3.7335 H   0  0  0  0  0
    4.8863   -3.2224   -1.0807 H   0  0  0  0  0
    3.0549   -0.1513    1.4332 H   0  0  0  0  0
    2.6143    1.4310    2.0436 H   0  0  0  0  0
    2.7646    2.4103   -0.2608 H   0  0  0  0  0
    3.2519    0.8502   -0.8955 H   0  0  0  0  0
    5.2337    0.8740    0.7271 H   0  0  0  0  0
    4.7501    2.4843    1.2313 H   0  0  0  0  0
    5.0957    4.5228   -0.5706 H   0  0  0  0  0
    6.7018    4.8961   -2.6403 H   0  0  0  0  0
    9.0223    3.4010   -4.9664 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 19  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 18  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
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 15 16  2  0  0  0
 15 44  1  0  0  0
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 19 20  1  0  0  0
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 20 21  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>
CHEMBL378968

>  <PubChem CID>
44409917

>  <Formula>
C22H26FNO4S

>  <Molecular Weight>
419.511000

>  <IUPAC Name>
5-[3-[(2S)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC(=CC=C2)F)O)CCCC3=CC=C(S3)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CCC(CC2=CC(=CC=C2)F)O)CCCC3=CC=C(S3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H26FNO4S/c23-16-4-1-3-15(13-16)14-18(25)8-6-17-7-11-21(26)24(17)12-2-5-19-9-10-20(29-19)22(27)28/h1,3-4,9-10,13,17-18,25H,2,5-8,11-12,14H2,(H,27,28)/t17-,18?/m0/s1

>  <InChI Key>
RMYHMNDSXOKJLR-ZENAZSQFSA-N

