
 anti-BrP-LPA

 68 67  0  0  0  0  0  0  0  0999 V2000
    0.4749    0.0962    0.1636 C   0  0  0  0  0
    1.9922    0.0757    0.2517 C   0  0  0  0  0
    2.5807    1.4793    0.1112 C   0  0  0  0  0
    4.1077    1.4482    0.1821 C   0  0  0  0  0
    4.7008    2.8535    0.0722 C   0  0  0  0  0
    6.2283    2.8104    0.1160 C   0  0  0  0  0
    6.8303    4.2135    0.0369 C   0  0  0  0  0
    8.3579    4.1561    0.0557 C   0  0  0  0  0
    8.9703    5.5561    0.0245 C   0  0  0  0  0
   10.4977    5.4870    0.0257 C   0  0  0  0  0
   11.1164    6.8833    0.0668 C   0  0  0  0  0
   12.6437    6.8127    0.0466 C   0  0  0  0  0
   13.2573    8.2062    0.1653 C   0  0  0  0  0
   14.7832    8.1559    0.0938 C   0  0  0  0  0
   15.3745    9.5492    0.2610 C   0  0  0  0  0
   16.8617    9.5515    0.0070 C   0  0  0  0  0
   17.6614    8.7978    0.5360 O   0  0  0  0  0
   17.1660   10.5425   -0.8694 O   0  0  0  0  0
   18.5576   10.7793   -1.1323 C   0  0  0  0  0
   18.7505   12.2948   -1.2678 C   0  0  0  0  0
   18.5103   13.0064    0.0695 C   0  0  0  0  0
   18.8550   14.4958    0.0231 C   0  0  0  0  0
   18.0119   15.4167   -1.2534 P   0  0  0  0  0
   18.2805   15.0590   -2.6802 O   0  0  0  0  0
   16.4439   15.3270   -0.9244 O   0  0  0  0  0
   18.2876   16.9725   -0.9878 O   0  0  0  0  0
   18.5080   15.2261    1.8267 Br  0  0  0  0  0
   20.0665   12.5915   -1.7183 O   0  0  0  0  0
    0.0752   -0.9162    0.2779 H   0  0  0  0  0
    0.1440    0.4848   -0.8048 H   0  0  0  0  0
    0.0442    0.7227    0.9511 H   0  0  0  0  0
    2.3895   -0.5762   -0.5349 H   0  0  0  0  0
    2.2908   -0.3575    1.2135 H   0  0  0  0  0
    2.1876    2.1238    0.9067 H   0  0  0  0  0
    2.2667    1.9168   -0.8443 H   0  0  0  0  0
    4.4992    0.8193   -0.6268 H   0  0  0  0  0
    4.4231    0.9911    1.1280 H   0  0  0  0  0
    4.3253    3.4759    0.8936 H   0  0  0  0  0
    4.3732    3.3209   -0.8643 H   0  0  0  0  0
    6.6017    2.2024   -0.7171 H   0  0  0  0  0
    6.5560    2.3240    1.0429 H   0  0  0  0  0
    6.4726    4.8147    0.8816 H   0  0  0  0  0
    6.4926    4.7105   -0.8806 H   0  0  0  0  0
    8.7139    3.5788   -0.8063 H   0  0  0  0  0
    8.6947    3.6306    0.9577 H   0  0  0  0  0
    8.6254    6.1263    0.8957 H   0  0  0  0  0
    8.6273    6.0912   -0.8693 H   0  0  0  0  0
   10.8417    4.9561   -0.8703 H   0  0  0  0  0
   10.8398    4.9111    0.8942 H   0  0  0  0  0
   10.7828    7.4046    0.9724 H   0  0  0  0  0
   10.7647    7.4693   -0.7913 H   0  0  0  0  0
   12.9764    6.3385   -0.8846 H   0  0  0  0  0
   12.9972    6.1860    0.8742 H   0  0  0  0  0
   12.9479    8.6633    1.1134 H   0  0  0  0  0
   12.8745    8.8453   -0.6402 H   0  0  0  0  0
   15.0950    7.7313   -0.8684 H   0  0  0  0  0
   15.1754    7.4925    0.8741 H   0  0  0  0  0
   15.2005    9.9394    1.2699 H   0  0  0  0  0
   14.8895   10.2393   -0.4412 H   0  0  0  0  0
   18.8205   10.2819   -2.0725 H   0  0  0  0  0
   19.2138   10.3793   -0.3504 H   0  0  0  0  0
   18.0297   12.6641   -2.0051 H   0  0  0  0  0
   19.1233   12.5286    0.8454 H   0  0  0  0  0
   17.4620   12.8723    0.3644 H   0  0  0  0  0
   19.9341   14.6313   -0.1022 H   0  0  0  0  0
   15.8751   15.6705   -1.6369 H   0  0  0  0  0
   18.0224   17.5485   -1.7277 H   0  0  0  0  0
   19.9957   12.8607   -2.6546 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  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 15  1  0  0  0
 14 56  1  0  0  0
 14 57  1  0  0  0
 15 16  1  0  0  0
 15 58  1  0  0  0
 15 59  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 60  1  0  0  0
 19 61  1  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 66  1  0  0  0
 26 67  1  0  0  0
 28 68  1  0  0  0
M  END

>  <Chemical Name>
anti-BrP-LPA

>  <PubChem CID>
24771260

>  <Formula>
C20H40BrO6P

>  <Molecular Weight>
487.412000

>  <IUPAC Name>
[(1S,3S)-1-bromo-4-hexadecanoyloxy-3-hydroxybutyl]phosphonic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](C[C@@H](P(=O)(O)O)Br)O

>  <InChI Std. ID>
InChI=1S/C20H40BrO6P/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/h18-19,22H,2-17H2,1H3,(H2,24,25,26)/t18-,19+/m0/s1

>  <InChI Key>
HLVKVWDSLLFMSX-RBUKOAKNSA-N

