
 CHEMBL202242

 65 64  0  0  0  0  0  0  0  0999 V2000
    0.1397    2.8101   -0.8361 C   0  0  0  0  0
    1.6239    2.5939   -0.5874 C   0  0  0  0  0
    2.3257    3.9008   -0.2201 C   0  0  0  0  0
    3.8202    3.6813    0.0204 C   0  0  0  0  0
    4.5161    4.9861    0.4088 C   0  0  0  0  0
    6.0113    4.7730    0.6438 C   0  0  0  0  0
    6.6936    6.0733    1.0470 C   0  0  0  0  0
    8.1574    5.8495    1.3136 C   0  0  0  0  0
    8.6375    5.6733    2.4241 O   0  0  0  0  0
    8.8695    5.8834    0.1526 O   0  0  0  0  0
   10.2831    5.6702    0.2790 C   0  0  0  0  0
   11.0770    6.9799    0.1789 C   0  0  0  0  0
   10.5859    8.0390    1.1721 C   0  0  0  0  0
   11.3923    9.2049    1.0702 O   0  0  0  0  0
   11.3604   10.2474    2.2945 P   0  0  0  0  0
    9.7657   11.2928    2.5120 S   0  0  0  0  0
   11.8086    9.3506    3.5420 O   0  0  0  0  0
   12.7116   11.0656    2.0281 O   0  0  0  0  0
   12.4933    6.6300    0.2171 O   0  0  0  0  0
   13.3029    6.8128    1.2882 C   0  0  0  0  0
   13.0372    7.4193    2.3188 O   0  0  0  0  0
   14.6476    6.1835    1.0244 C   0  0  0  0  0
   15.5660    7.1527    0.2913 C   0  0  0  0  0
   16.9268    6.5151    0.0100 C   0  0  0  0  0
   17.8630    7.4867   -0.7098 C   0  0  0  0  0
   19.2151    6.8358   -1.0070 C   0  0  0  0  0
   20.1608    7.8110   -1.7072 C   0  0  0  0  0
   21.5011    7.1626   -2.0155 C   0  0  0  0  0
   -0.3440    1.8620   -1.0908 H   0  0  0  0  0
   -0.0216    3.5072   -1.6646 H   0  0  0  0  0
   -0.3527    3.2144    0.0542 H   0  0  0  0  0
    2.0807    2.1652   -1.4869 H   0  0  0  0  0
    1.7505    1.8640    0.2205 H   0  0  0  0  0
    1.8660    4.3231    0.6819 H   0  0  0  0  0
    2.1872    4.6322   -1.0257 H   0  0  0  0  0
    4.2823    3.2733   -0.8868 H   0  0  0  0  0
    3.9599    2.9398    0.8164 H   0  0  0  0  0
    4.0555    5.3899    1.3188 H   0  0  0  0  0
    4.3719    5.7304   -0.3838 H   0  0  0  0  0
    6.4775    4.3756   -0.2663 H   0  0  0  0  0
    6.1619    4.0193    1.4268 H   0  0  0  0  0
    6.2450    6.4838    1.9592 H   0  0  0  0  0
    6.5845    6.8423    0.2735 H   0  0  0  0  0
   10.5808    5.0084   -0.5436 H   0  0  0  0  0
   10.5470    5.1231    1.1928 H   0  0  0  0  0
   10.9245    7.3996   -0.8235 H   0  0  0  0  0
   10.6040    7.6463    2.1930 H   0  0  0  0  0
    9.5544    8.3249    0.9425 H   0  0  0  0  0
   12.4644    8.6556    3.3047 H   0  0  0  0  0
   13.4859   10.4932    1.9043 H   0  0  0  0  0
   14.5044    5.2578    0.4546 H   0  0  0  0  0
   15.0775    5.8892    1.9891 H   0  0  0  0  0
   15.6961    8.0621    0.8912 H   0  0  0  0  0
   15.1005    7.4645   -0.6519 H   0  0  0  0  0
   16.7897    5.6154   -0.6024 H   0  0  0  0  0
   17.3854    6.1962    0.9540 H   0  0  0  0  0
   18.0121    8.3793   -0.0901 H   0  0  0  0  0
   17.4008    7.8171   -1.6478 H   0  0  0  0  0
   19.0655    5.9514   -1.6383 H   0  0  0  0  0
   19.6713    6.4907   -0.0711 H   0  0  0  0  0
   20.3241    8.6904   -1.0734 H   0  0  0  0  0
   19.7086    8.1635   -2.6415 H   0  0  0  0  0
   21.9925    6.8216   -1.0986 H   0  0  0  0  0
   22.1642    7.8794   -2.5099 H   0  0  0  0  0
   21.3765    6.3013   -2.6795 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 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL202242

>  <PubChem CID>
16045222

>  <Formula>
C19H37O7PS

>  <Molecular Weight>
440.532000

>  <IUPAC Name>
[(2S)-3-dihydroxyphosphinothioyloxy-2-octanoyloxypropyl] octanoate

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCCCC(=O)OCC(COP(=S)(O)O)OC(=O)CCCCCCC

>  <Isomeric SMILES>
CCCCCCCC(=O)OC[C@@H](COP(=S)(O)O)OC(=O)CCCCCCC

>  <InChI Std. ID>
InChI=1S/C19H37O7PS/c1-3-5-7-9-11-13-18(20)24-15-17(16-25-27(22,23)28)26-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,28)/t17-/m0/s1

>  <InChI Key>
CUXSKJSPPDINEH-KRWDZBQOSA-N

