
 CHEMBL215722

 71 71  0  0  0  0  0  0  0  0999 V2000
    0.8537   -0.1411   -0.3067 C   0  0  0  0  0
    2.3688   -0.1039   -0.1884 C   0  0  0  0  0
    2.9001    1.3282   -0.2396 C   0  0  0  0  0
    4.4254    1.3570   -0.1338 C   0  0  0  0  0
    4.9596    2.7895   -0.1614 C   0  0  0  0  0
    6.4864    2.8118   -0.0771 C   0  0  0  0  0
    7.0234    4.2431   -0.0887 C   0  0  0  0  0
    8.5516    4.2630   -0.0313 C   0  0  0  0  0
    9.0852    5.6952   -0.0303 C   0  0  0  0  0
   10.6142    5.7231   -0.0024 C   0  0  0  0  0
   11.1327    7.1605    0.0186 C   0  0  0  0  0
   12.6613    7.2117    0.0147 C   0  0  0  0  0
   13.1509    8.6583    0.0688 C   0  0  0  0  0
   14.6768    8.7500    0.0246 C   0  0  0  0  0
   15.1240   10.2080    0.1238 C   0  0  0  0  0
   16.6416   10.3566    0.0269 C   0  0  0  0  0
   17.0374   11.8188    0.1785 C   0  0  0  0  0
   18.5206   12.0116    0.0169 C   0  0  0  0  0
   19.3229   11.9766    0.9379 O   0  0  0  0  0
   18.8253   12.2753   -1.2837 O   0  0  0  0  0
   20.2039   12.5609   -1.5669 C   0  0  0  0  0
   20.4271   14.0696   -1.6629 C   0  0  0  0  0
   20.1476   14.8181   -0.3488 C   0  0  0  0  0
   20.7861   16.1578   -0.5774 C   0  0  0  0  0
   22.2570   15.8237   -1.5276 P   0  0  0  0  0
   23.5943   15.8892   -0.8637 O   0  0  0  0  0
   21.7959   14.3405   -2.0204 O   0  0  0  0  0
   22.1264   16.6850   -2.8878 O   0  0  0  0  0
   21.1294   16.8362    0.5217 F   0  0  0  0  0
   20.0559   16.9528   -1.3924 F   0  0  0  0  0
    0.4954   -1.1742   -0.2596 H   0  0  0  0  0
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    0.3824    0.4196    0.5067 H   0  0  0  0  0
    2.8076   -0.6939   -1.0014 H   0  0  0  0  0
    2.6675   -0.5776    0.7540 H   0  0  0  0  0
    2.4627    1.9119    0.5795 H   0  0  0  0  0
    2.5882    1.8036   -1.1776 H   0  0  0  0  0
    4.8609    0.7860   -0.9628 H   0  0  0  0  0
    4.7391    0.8671    0.7961 H   0  0  0  0  0
    4.5359    3.3560    0.6768 H   0  0  0  0  0
    4.6356    3.2861   -1.0842 H   0  0  0  0  0
    6.9083    2.2539   -0.9220 H   0  0  0  0  0
    6.8122    2.3056    0.8397 H   0  0  0  0  0
    6.6153    4.7954    0.7666 H   0  0  0  0  0
    6.6839    4.7564   -0.9966 H   0  0  0  0  0
    8.9585    3.7189   -0.8923 H   0  0  0  0  0
    8.8937    3.7430    0.8717 H   0  0  0  0  0
    8.6912    6.2322    0.8412 H   0  0  0  0  0
    8.7261    6.2218   -0.9230 H   0  0  0  0  0
   11.0081    5.2008   -0.8825 H   0  0  0  0  0
   10.9779    5.1877    0.8829 H   0  0  0  0  0
   10.7503    7.6733    0.9098 H   0  0  0  0  0
   10.7477    7.7021   -0.8542 H   0  0  0  0  0
   13.0446    6.7235   -0.8893 H   0  0  0  0  0
   13.0538    6.6573    0.8756 H   0  0  0  0  0
   12.7814    9.1328    0.9864 H   0  0  0  0  0
   12.7290    9.2191   -0.7745 H   0  0  0  0  0
   15.0465    8.3092   -0.9089 H   0  0  0  0  0
   15.1091    8.1739    0.8514 H   0  0  0  0  0
   14.7751   10.6301    1.0745 H   0  0  0  0  0
   14.6521   10.7903   -0.6775 H   0  0  0  0  0
   16.9940    9.9693   -0.9370 H   0  0  0  0  0
   17.1303    9.7577    0.8052 H   0  0  0  0  0
   16.7561   12.1994    1.1675 H   0  0  0  0  0
   16.5156   12.4501   -0.5509 H   0  0  0  0  0
   20.4399   12.0972   -2.5319 H   0  0  0  0  0
   20.8878   12.0977   -0.8451 H   0  0  0  0  0
   19.7885   14.4812   -2.4548 H   0  0  0  0  0
   20.6454   14.3230    0.4916 H   0  0  0  0  0
   19.0784   14.8986   -0.1361 H   0  0  0  0  0
   21.3829   17.3213   -2.8809 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
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 17 18  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
 23 69  1  0  0  0
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 24 25  1  0  0  0
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 25 28  1  0  0  0
 25 26  2  0  0  0
 28 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215722

>  <PubChem CID>
44414935

>  <Formula>
C22H41F2O5P

>  <Molecular Weight>
454.536000

>  <IUPAC Name>
[(5S)-3,3-difluoro-2-hydroxy-2-oxo-1,2$l^{5}-oxaphospholan-5-yl]methyl octadecanoate

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC1CC(P(=O)(O1)O)(F)F

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC(P(=O)(O1)O)(F)F

>  <InChI Std. ID>
InChI=1S/C22H41F2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)28-19-20-18-22(23,24)30(26,27)29-20/h20H,2-19H2,1H3,(H,26,27)/t20-/m0/s1

>  <InChI Key>
CPQAPUVUTZHEAA-FQEVSTJZSA-N

