
 CHEMBL3621959

 67 66  0  0  0  0  0  0  0  0999 V2000
   10.1704    4.6514    9.4633 C   0  0  0  0  0
    9.2815    5.0856    8.3086 C   0  0  0  0  0
   10.0596    5.1448    6.9948 C   0  0  0  0  0
    9.1586    5.5615    5.8304 C   0  0  0  0  0
    9.9460    5.6287    4.5218 C   0  0  0  0  0
    9.0537    6.0268    3.3439 C   0  0  0  0  0
    9.8655    6.0948    2.0486 C   0  0  0  0  0
    8.9985    6.5000    0.8513 C   0  0  0  0  0
    9.7203    6.6659   -0.4624 C   0  0  0  0  0
   11.0142    6.4061   -0.7121 C   0  0  0  0  0
   11.6837    6.6333   -2.0389 C   0  0  0  0  0
   12.8793    7.5894   -1.9354 C   0  0  0  0  0
   12.4655    9.0154   -1.5620 C   0  0  0  0  0
   13.6686    9.9606   -1.4834 C   0  0  0  0  0
   13.2089   11.3782   -1.1401 C   0  0  0  0  0
   14.3730   12.3656   -1.0370 C   0  0  0  0  0
   13.8470   13.7679   -0.7395 C   0  0  0  0  0
   14.9751   14.7554   -0.5300 C   0  0  0  0  0
   15.6689   14.7415    0.4810 O   0  0  0  0  0
   15.1508   15.6483   -1.5665 N   0  0  0  0  0
   16.0315   16.7989   -1.4523 C   0  0  0  0  0
   17.4827   16.4724   -1.1064 C   0  0  0  0  0
   18.2700   17.6518   -1.2223 O   0  0  0  0  0
   19.8261   17.5426   -0.8437 P   0  0  0  0  0
   20.9791   16.4483   -1.9152 S   0  0  0  0  0
   20.2448   19.0801   -0.6995 O   0  0  0  0  0
   19.8117   17.1452    0.7074 O   0  0  0  0  0
    9.6010    4.6439   10.3980 H   0  0  0  0  0
   11.0171    5.3344    9.5865 H   0  0  0  0  0
   10.5633    3.6433    9.2971 H   0  0  0  0  0
    8.8561    6.0709    8.5328 H   0  0  0  0  0
    8.4444    4.3838    8.2161 H   0  0  0  0  0
   10.5010    4.1632    6.7842 H   0  0  0  0  0
   10.8881    5.8570    7.0915 H   0  0  0  0  0
    8.7122    6.5407    6.0416 H   0  0  0  0  0
    8.3348    4.8446    5.7282 H   0  0  0  0  0
   10.4050    4.6531    4.3192 H   0  0  0  0  0
   10.7627    6.3538    4.6239 H   0  0  0  0  0
    8.5938    7.0021    3.5431 H   0  0  0  0  0
    8.2404    5.2997    3.2330 H   0  0  0  0  0
   10.3225    5.1152    1.8595 H   0  0  0  0  0
   10.6809    6.8178    2.1765 H   0  0  0  0  0
    8.5054    7.4532    1.0789 H   0  0  0  0  0
    8.2033    5.7585    0.7120 H   0  0  0  0  0
    9.1010    7.0511   -1.2717 H   0  0  0  0  0
   11.6570    6.0110    0.0725 H   0  0  0  0  0
   10.9712    7.0138   -2.7802 H   0  0  0  0  0
   12.0385    5.6644   -2.4106 H   0  0  0  0  0
   13.3956    7.6063   -2.9034 H   0  0  0  0  0
   13.5984    7.2078   -1.1999 H   0  0  0  0  0
   11.9508    9.0158   -0.5940 H   0  0  0  0  0
   11.7523    9.3914   -2.3060 H   0  0  0  0  0
   14.2005    9.9656   -2.4420 H   0  0  0  0  0
   14.3707    9.6023   -0.7215 H   0  0  0  0  0
   12.6637   11.3624   -0.1877 H   0  0  0  0  0
   12.5044   11.7245   -1.9056 H   0  0  0  0  0
   14.9460   12.3742   -1.9715 H   0  0  0  0  0
   15.0619   12.0461   -0.2463 H   0  0  0  0  0
   13.2425   13.7702    0.1739 H   0  0  0  0  0
   13.1928   14.1048   -1.5517 H   0  0  0  0  0
   14.4340   15.6898   -2.2791 H   0  0  0  0  0
   15.6104   17.4796   -0.7059 H   0  0  0  0  0
   15.9927   17.3247   -2.4133 H   0  0  0  0  0
   17.8690   15.7075   -1.7857 H   0  0  0  0  0
   17.5663   16.1001   -0.0805 H   0  0  0  0  0
   19.6443   19.5464   -0.0904 H   0  0  0  0  0
   20.5900   16.6023    0.9392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 62  1  0  0  0
 21 63  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3621959

>  <PubChem CID>
122191542

>  <Formula>
C20H40NO4PS

>  <Molecular Weight>
421.577000

>  <IUPAC Name>
(Z)-N-(2-dihydroxyphosphinothioyloxyethyl)octadec-9-enamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NCCOP(=S)(O)O

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

>  <InChI Std. ID>
InChI=1S/C20H40NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-25-26(23,24)27/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,27)/b10-9-

>  <InChI Key>
BUQWMMIMYJHUGH-KTKRTIGZSA-N

