
 CHEMBL3978072

 62 64  0  0  0  0  0  0  0  0999 V2000
    0.1805    4.7990   -1.6129 C   0  0  0  0  0
    1.4494    3.9352   -1.5230 C   0  0  0  0  0
    2.6687    4.7988   -1.9223 C   0  0  0  0  0
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    6.0739    3.2202   -1.2277 C   0  0  0  0  0
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    5.5018    2.8210   -3.5361 C   0  0  0  0  0
    4.2892    3.4891   -3.3524 C   0  0  0  0  0
    1.5904    3.2371   -0.1440 C   0  0  0  0  0
    1.6919    4.1558    1.0519 C   0  0  0  0  0
    1.2639    3.8814    2.3002 C   0  0  0  0  0
    1.4362    4.7714    3.4998 C   0  0  0  0  0
    2.8816    5.1874    3.7564 C   0  0  0  0  0
    2.7305    6.5090    4.4805 C   0  0  0  0  0
    1.4264    7.0747    3.9308 C   0  0  0  0  0
    1.0041    8.2142    4.0704 O   0  0  0  0  0
    0.7238    6.0220    3.3241 N   0  0  0  0  0
   -0.7177    6.1022    3.1077 C   0  0  0  0  0
   -1.5505    5.4973    4.2439 C   0  0  0  0  0
   -1.3228    6.1746    5.6001 C   0  0  0  0  0
   -2.0847    5.4838    6.6946 C   0  0  0  0  0
   -3.3381    5.7796    7.1855 C   0  0  0  0  0
   -3.7274    4.8937    8.2318 C   0  0  0  0  0
   -2.7657    3.9388    8.5123 C   0  0  0  0  0
   -1.3889    4.1519    7.5155 S   0  0  0  0  0
   -2.8653    2.8747    9.4977 C   0  0  0  0  0
   -3.8370    2.6903   10.2261 O   0  0  0  0  0
   -1.7549    2.0805    9.4975 O   0  0  0  0  0
   -1.8218    0.9663   10.3871 C   0  0  0  0  0
    3.8219    7.2855    4.2670 F   0  0  0  0  0
    2.6599    6.2771    5.8202 F   0  0  0  0  0
    0.4946    2.3393    0.0430 O   0  0  0  0  0
   -0.7200    4.2194   -1.3894 H   0  0  0  0  0
    0.0615    5.1993   -2.6260 H   0  0  0  0  0
    0.2223    5.6486   -0.9233 H   0  0  0  0  0
    1.3309    3.1399   -2.2729 H   0  0  0  0  0
    2.8259    5.6127   -1.2044 H   0  0  0  0  0
    2.4478    5.3087   -2.8708 H   0  0  0  0  0
    4.6450    4.3196   -0.0687 H   0  0  0  0  0
    6.7682    3.1142   -0.3982 H   0  0  0  0  0
    7.3377    2.1678   -2.6180 H   0  0  0  0  0
    5.7537    2.4102   -4.5104 H   0  0  0  0  0
    3.6088    3.5893   -4.1952 H   0  0  0  0  0
    2.4884    2.6111   -0.1601 H   0  0  0  0  0
    2.1928    5.1051    0.8795 H   0  0  0  0  0
    0.7935    2.9186    2.4976 H   0  0  0  0  0
    1.0362    4.2765    4.3934 H   0  0  0  0  0
    3.4573    5.3345    2.8363 H   0  0  0  0  0
    3.4067    4.4429    4.3643 H   0  0  0  0  0
   -0.9471    5.5847    2.1700 H   0  0  0  0  0
   -0.9969    7.1531    2.9707 H   0  0  0  0  0
   -1.3365    4.4240    4.3186 H   0  0  0  0  0
   -2.6121    5.5765    3.9760 H   0  0  0  0  0
   -1.6314    7.2256    5.5445 H   0  0  0  0  0
   -0.2589    6.1759    5.8617 H   0  0  0  0  0
   -3.9507    6.5920    6.8131 H   0  0  0  0  0
   -4.6762    4.9442    8.7548 H   0  0  0  0  0
   -2.5558    0.2415   10.0218 H   0  0  0  0  0
   -2.0640    1.2849   11.4057 H   0  0  0  0  0
   -0.8392    0.4864   10.4019 H   0  0  0  0  0
   -0.2867    2.8759    0.2553 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 33  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
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 13 18  1  0  0  0
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 19 20  1  0  0  0
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 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 58  1  0  0  0
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 25 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3978072

>  <PubChem CID>
121493730

>  <Formula>
C25H29F2NO4S

>  <Molecular Weight>
477.567000

>  <IUPAC Name>
methyl 5-[3-[(5R)-3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-5-phenylpent-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)C(C=CC2CC(C(=O)N2CCCC3=CC=C(S3)C(=O)OC)(F)F)O

>  <Isomeric SMILES>
C[C@@H](CC1=CC=CC=C1)[C@H](/C=C/[C@H]2CC(C(=O)N2CCCC3=CC=C(S3)C(=O)OC)(F)F)O

>  <InChI Std. ID>
InChI=1S/C25H29F2NO4S/c1-17(15-18-7-4-3-5-8-18)21(29)12-10-19-16-25(26,27)24(31)28(19)14-6-9-20-11-13-22(33-20)23(30)32-2/h3-5,7-8,10-13,17,19,21,29H,6,9,14-16H2,1-2H3/b12-10+/t17-,19-,21-/m0/s1

>  <InChI Key>
BCRHPIFEIDKGNM-UYSFXLKTSA-N

