
 CHEMBL199472

 68 68  0  0  0  0  0  0  0  0999 V2000
    0.8128    9.8039   -1.4464 C   0  0  0  0  0
    2.3234    9.7088   -1.5853 C   0  0  0  0  0
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    9.2415    5.4003    0.0032 C   0  0  0  0  0
   10.7371    5.4319   -0.1197 C   0  0  0  0  0
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   16.9084    9.7988   -0.0028 C   0  0  0  0  0
   17.4833   11.2103    0.1194 C   0  0  0  0  0
   19.0107   11.2094    0.0952 C   0  0  0  0  0
   19.4862   10.7093   -1.1610 O   0  0  0  0  0
   20.5622   11.5894   -1.5032 C   0  0  0  0  0
   20.1142   12.9112   -0.9271 C   0  0  0  0  0
   19.4961   12.5397    0.3126 O   0  0  0  0  0
   21.2493   13.8997   -0.7230 C   0  0  0  0  0
   21.7850   14.2594   -1.9836 O   0  0  0  0  0
   23.2146   15.0226   -2.0409 P   0  0  0  0  0
   23.3575   16.5283   -0.8323 S   0  0  0  0  0
   24.1386   13.7937   -1.5476 O   0  0  0  0  0
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    0.4767   10.8243   -1.6556 H   0  0  0  0  0
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    2.7928   10.4141   -0.8900 H   0  0  0  0  0
    2.6118   10.0120   -2.5983 H   0  0  0  0  0
    2.3525    7.5897   -2.0029 H   0  0  0  0  0
    2.5281    7.9909   -0.2928 H   0  0  0  0  0
    4.8134    8.9143   -0.7456 H   0  0  0  0  0
    4.6408    8.5068   -2.4541 H   0  0  0  0  0
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    4.5574    6.4955   -0.1420 H   0  0  0  0  0
    6.8305    7.4780   -0.6240 H   0  0  0  0  0
    6.6690    6.9872   -2.3097 H   0  0  0  0  0
    6.4892    4.5827   -1.5931 H   0  0  0  0  0
    6.6050    5.0735    0.0930 H   0  0  0  0  0
    8.8154    5.2480   -2.0540 H   0  0  0  0  0
    8.8361    5.4878    1.0092 H   0  0  0  0  0
   11.0527    5.0329   -1.0916 H   0  0  0  0  0
   11.1665    4.7741    0.6454 H   0  0  0  0  0
   10.9458    7.2613    1.0215 H   0  0  0  0  0
   10.8260    7.5057   -0.7209 H   0  0  0  0  0
   13.1075    6.4684   -1.0016 H   0  0  0  0  0
   13.2236    6.2960    0.7514 H   0  0  0  0  0
   12.9812    8.7864    1.0016 H   0  0  0  0  0
   12.8820    8.9471   -0.7537 H   0  0  0  0  0
   15.1580    7.9250   -0.9775 H   0  0  0  0  0
   15.2569    7.7612    0.7766 H   0  0  0  0  0
   15.0563   10.2504    1.0177 H   0  0  0  0  0
   14.9696   10.4114   -0.7387 H   0  0  0  0  0
   17.2240    9.3494   -0.9521 H   0  0  0  0  0
   17.3124    9.1713    0.8012 H   0  0  0  0  0
   17.1345   11.6836    1.0452 H   0  0  0  0  0
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   19.4068   10.5744    0.8956 H   0  0  0  0  0
   21.4715   11.2093   -1.0245 H   0  0  0  0  0
   20.7056   11.6108   -2.5865 H   0  0  0  0  0
   19.3375   13.3480   -1.5681 H   0  0  0  0  0
   22.0218   13.4649   -0.0786 H   0  0  0  0  0
   20.8646   14.7908   -0.2165 H   0  0  0  0  0
   24.3628   13.3497   -2.3858 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
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  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
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  5 39  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
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 25 26  2  0  0  0
 27 68  1  0  0  0
M  CHG  1  28  -1
M  END

>  <Chemical Name>
CHEMBL199472

>  <PubChem CID>
91936389

>  <Formula>
C21H40O5PS-

>  <Molecular Weight>
435.580000

>  <IUPAC Name>
[2-[(E)-heptadec-9-enyl]-1,3-dioxolan-4-yl]methoxy-hydroxy-oxido-sulfanylidene-$l^{5}-phosphane

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCC=CCCCCCCCCC1OCC(O1)COP(=S)(O)[O-]

>  <Isomeric SMILES>
CCCCCCC/C=C/CCCCCCCCC1OCC(O1)COP(=S)(O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H41O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-18-20(26-21)19-25-27(22,23)28/h8-9,20-21H,2-7,10-19H2,1H3,(H2,22,23,28)/p-1/b9-8+

>  <InChI Key>
GPCDCYBCUTWZFV-CMDGGOBGSA-M

