
 CHEMBL3621964

 66 65  0  0  0  0  0  0  0  0999 V2000
    8.2555   -3.0440    3.0706 C   0  0  0  0  0
    7.3074   -2.0361    2.4416 C   0  0  0  0  0
    7.8725   -0.6170    2.5130 C   0  0  0  0  0
    6.9172    0.3947    1.8780 C   0  0  0  0  0
    7.5063    1.8050    1.9149 C   0  0  0  0  0
    6.5755    2.8214    1.2509 C   0  0  0  0  0
    7.2012    4.1853    1.2588 C   0  0  0  0  0
    7.6753    4.7956    0.1608 C   0  0  0  0  0
    8.3789    6.1204    0.1859 C   0  0  0  0  0
    9.8816    5.9164   -0.0085 C   0  0  0  0  0
   10.6527    7.2317    0.0907 C   0  0  0  0  0
   12.1557    6.9819   -0.0320 C   0  0  0  0  0
   12.9543    8.2750    0.1142 C   0  0  0  0  0
   14.4533    8.0041   -0.0036 C   0  0  0  0  0
   15.2611    9.2861    0.1506 C   0  0  0  0  0
   16.7258    9.0257   -0.1012 C   0  0  0  0  0
   17.3635    8.1020    0.3802 O   0  0  0  0  0
   17.2257    9.9848   -0.9236 O   0  0  0  0  0
   18.6275    9.8993   -1.2091 C   0  0  0  0  0
   19.1408   11.3150   -1.5031 C   0  0  0  0  0
   19.0545   12.1985   -0.2518 C   0  0  0  0  0
   19.5916   13.6117   -0.4827 C   0  0  0  0  0
   18.6446   14.5854   -1.6434 P   0  0  0  0  0
   18.5163   14.1070   -3.0519 O   0  0  0  0  0
   17.1975   14.8094   -0.9860 O   0  0  0  0  0
   19.2268   16.0786   -1.5973 O   0  0  0  0  0
   19.6945   14.4853    1.2926 Br  0  0  0  0  0
   20.4969   11.2744   -1.9370 O   0  0  0  0  0
    7.8367   -4.0528    3.0016 H   0  0  0  0  0
    8.4237   -2.8172    4.1284 H   0  0  0  0  0
    9.2244   -3.0429    2.5607 H   0  0  0  0  0
    6.3410   -2.0787    2.9579 H   0  0  0  0  0
    7.1297   -2.3138    1.3961 H   0  0  0  0  0
    8.8395   -0.5841    1.9959 H   0  0  0  0  0
    8.0553   -0.3453    3.5578 H   0  0  0  0  0
    5.9579    0.3821    2.4103 H   0  0  0  0  0
    6.7155    0.1086    0.8387 H   0  0  0  0  0
    8.4776    1.8054    1.4032 H   0  0  0  0  0
    7.6948    2.0972    2.9560 H   0  0  0  0  0
    5.6201    2.8673    1.7864 H   0  0  0  0  0
    6.3507    2.5054    0.2248 H   0  0  0  0  0
    7.2985    4.6694    2.2288 H   0  0  0  0  0
    7.5965    4.3044   -0.8081 H   0  0  0  0  0
    8.1919    6.6394    1.1340 H   0  0  0  0  0
    7.9744    6.7567   -0.6099 H   0  0  0  0  0
   10.0712    5.4529   -0.9852 H   0  0  0  0  0
   10.2583    5.2199    0.7522 H   0  0  0  0  0
   10.4375    7.7148    1.0513 H   0  0  0  0  0
   10.3226    7.9161   -0.6997 H   0  0  0  0  0
   12.3732    6.5219   -1.0039 H   0  0  0  0  0
   12.4735    6.2695    0.7395 H   0  0  0  0  0
   12.7386    8.7359    1.0857 H   0  0  0  0  0
   12.6451    8.9883   -0.6594 H   0  0  0  0  0
   14.6711    7.5449   -0.9768 H   0  0  0  0  0
   14.7617    7.2794    0.7605 H   0  0  0  0  0
   15.1549    9.7080    1.1555 H   0  0  0  0  0
   14.8982   10.0344   -0.5641 H   0  0  0  0  0
   18.7667    9.2606   -2.0888 H   0  0  0  0  0
   19.1977    9.4584   -0.3826 H   0  0  0  0  0
   18.5332   11.7472   -2.3034 H   0  0  0  0  0
   19.6334   11.7206    0.5495 H   0  0  0  0  0
   18.0142   12.2528    0.0906 H   0  0  0  0  0
   20.6357   13.5802   -0.8090 H   0  0  0  0  0
   16.5511   15.2025   -1.6007 H   0  0  0  0  0
   18.9052   16.6419   -2.3242 H   0  0  0  0  0
   20.5140   10.8381   -2.8085 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  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 64  1  0  0  0
 26 65  1  0  0  0
 28 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3621964

>  <PubChem CID>
122191544

>  <Formula>
C20H38BrO6P

>  <Molecular Weight>
485.396000

>  <IUPAC Name>
[(3S)-1-bromo-4-[(Z)-hexadec-9-enoyl]oxy-3-hydroxybutyl]phosphonic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCC=CCCCCCCCC(=O)OCC(CC(P(=O)(O)O)Br)O

>  <Isomeric SMILES>
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CC(P(=O)(O)O)Br)O

>  <InChI Std. ID>
InChI=1S/C20H38BrO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26/h7-8,18-19,22H,2-6,9-17H2,1H3,(H2,24,25,26)/b8-7-/t18-,19?/m0/s1

>  <InChI Key>
ZHWWGWUYVZSXFU-RNTRHVQYSA-N

