
 CHEMBL117798

 68 67  0  0  0  0  0  0  0  0999 V2000
   12.6270   17.8528   -1.7320 C   0  0  0  0  0
   12.1681   16.4054   -1.8191 C   0  0  0  0  0
   10.6822   16.3109   -2.1677 C   0  0  0  0  0
   10.1512   14.8741   -2.1712 C   0  0  0  0  0
   10.7769   13.9966   -3.2599 C   0  0  0  0  0
   10.1015   12.6275   -3.3968 C   0  0  0  0  0
   10.2510   11.7501   -2.1515 C   0  0  0  0  0
    9.5829   10.3856   -2.3461 C   0  0  0  0  0
    9.6620    9.5649   -1.0904 C   0  0  0  0  0
   10.1275    8.3071   -1.0389 C   0  0  0  0  0
   10.2269    7.5119    0.2323 C   0  0  0  0  0
   11.6770    7.2212    0.6352 C   0  0  0  0  0
   12.4630    8.4918    0.9793 C   0  0  0  0  0
   13.9227    8.2246    1.3551 C   0  0  0  0  0
   14.1454    7.3463    2.5887 C   0  0  0  0  0
   13.5336    7.9200    3.8686 C   0  0  0  0  0
   13.9161    7.0779    5.0821 C   0  0  0  0  0
   13.3645    7.6813    6.3525 C   0  0  0  0  0
   14.0206    8.4417    7.0560 O   0  0  0  0  0
   12.0570    7.3406    6.6237 N   0  0  0  0  0
   11.3900    7.7942    7.8292 C   0  0  0  0  0
   10.9744    9.2529    7.7315 C   0  0  0  0  0
   10.2189    9.6751    8.9606 C   0  0  0  0  0
   10.7490   10.0330   10.0078 O   0  0  0  0  0
    8.4237    9.7403    8.8632 P   0  0  0  0  0
    7.5875    8.0082    8.7096 S   0  0  0  0  0
    7.8825   10.6437   10.0878 O   0  0  0  0  0
    8.0042   10.7289    7.6583 O   0  0  0  0  0
   13.6924   17.8978   -1.4855 H   0  0  0  0  0
   12.0758   18.3939   -0.9563 H   0  0  0  0  0
   12.4765   18.3693   -2.6853 H   0  0  0  0  0
   12.3583   15.9096   -0.8602 H   0  0  0  0  0
   12.7706   15.8934   -2.5768 H   0  0  0  0  0
   10.4988   16.7740   -3.1448 H   0  0  0  0  0
   10.1050   16.8863   -1.4330 H   0  0  0  0  0
    9.0649   14.9105   -2.3197 H   0  0  0  0  0
   10.3225   14.4319   -1.1834 H   0  0  0  0  0
   11.8442   13.8492   -3.0602 H   0  0  0  0  0
   10.7012   14.5135   -4.2245 H   0  0  0  0  0
   10.5448   12.1088   -4.2559 H   0  0  0  0  0
    9.0382   12.7670   -3.6266 H   0  0  0  0  0
    9.7972   12.2499   -1.2881 H   0  0  0  0  0
   11.3157   11.6148   -1.9222 H   0  0  0  0  0
   10.0533    9.8610   -3.1866 H   0  0  0  0  0
    8.5259   10.5259   -2.6002 H   0  0  0  0  0
    9.3235   10.0469   -0.1752 H   0  0  0  0  0
   10.4613    7.8138   -1.9492 H   0  0  0  0  0
    9.6998    6.5617    0.0844 H   0  0  0  0  0
    9.7157    8.0246    1.0565 H   0  0  0  0  0
   12.1855    6.6792   -0.1719 H   0  0  0  0  0
   11.6555    6.5533    1.5037 H   0  0  0  0  0
   11.9581    9.0349    1.7862 H   0  0  0  0  0
   12.4687    9.1650    0.1136 H   0  0  0  0  0
   14.4190    9.1900    1.5152 H   0  0  0  0  0
   14.4289    7.7579    0.5008 H   0  0  0  0  0
   15.2282    7.2350    2.7292 H   0  0  0  0  0
   13.7552    6.3380    2.4101 H   0  0  0  0  0
   12.4413    7.9610    3.7821 H   0  0  0  0  0
   13.8772    8.9517    4.0136 H   0  0  0  0  0
   15.0054    7.0133    5.1848 H   0  0  0  0  0
   13.5446    6.0519    4.9742 H   0  0  0  0  0
   11.5901    6.6646    6.0311 H   0  0  0  0  0
   12.0627    7.6397    8.6823 H   0  0  0  0  0
   10.5242    7.1436    7.9730 H   0  0  0  0  0
   10.3471    9.4197    6.8512 H   0  0  0  0  0
   11.8411    9.9124    7.6256 H   0  0  0  0  0
    8.5327   11.3165   10.3750 H   0  0  0  0  0
    7.0411   10.6872    7.4848 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  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  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 14 55  1  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
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 18 20  1  0  0  0
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 20 21  1  0  0  0
 20 62  1  0  0  0
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 22 23  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 67  1  0  0  0
 28 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117798

>  <PubChem CID>
44343866

>  <Formula>
C21H40NO4PS

>  <Molecular Weight>
433.588000

>  <IUPAC Name>
(Z)-N-(3-dihydroxyphosphinothioyl-3-oxopropyl)octadec-9-enamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NCCC(=O)P(=S)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)NCCC(=O)P(=S)(O)O

>  <InChI Std. ID>
InChI=1S/C21H40NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)22-19-18-21(24)27(25,26)28/h9-10H,2-8,11-19H2,1H3,(H,22,23)(H2,25,26,28)/b10-9-

>  <InChI Key>
RULDNVDOWBRXSL-KTKRTIGZSA-N

