
 CHEMBL115505

 63 62  0  0  0  0  0  0  0  0999 V2000
    0.8481   -0.1545    0.0347 C   0  0  0  0  0
    2.3668   -0.1041    0.0683 C   0  0  0  0  0
    2.8851    1.3318   -0.0149 C   0  0  0  0  0
    4.4130    1.3654    0.0197 C   0  0  0  0  0
    4.9500    2.7976   -0.0128 C   0  0  0  0  0
    6.4773    2.8038    0.0591 C   0  0  0  0  0
    7.0412    4.2240    0.1256 C   0  0  0  0  0
    8.5619    4.1914    0.2826 C   0  0  0  0  0
    9.1511    5.5932    0.4404 C   0  0  0  0  0
   10.6630    5.5195    0.6576 C   0  0  0  0  0
   11.2857    6.9077    0.8065 C   0  0  0  0  0
   12.8045    6.8054    0.9526 C   0  0  0  0  0
   13.4655    8.1813    0.9628 C   0  0  0  0  0
   14.9848    8.0631    0.8923 C   0  0  0  0  0
   15.5320    9.3631    0.6388 O   0  0  0  0  0
   16.8369    9.2023    0.1350 N   0  0  0  0  0
   17.1995    9.8117   -1.0323 C   0  0  0  0  0
   18.3984    9.9262   -1.3010 O   0  0  0  0  0
   16.1127   10.3246   -1.9948 C   0  0  0  0  0
   15.2254    9.1768   -2.4884 C   0  0  0  0  0
   14.5437    9.5496   -3.6804 O   0  0  0  0  0
   13.3744    8.5733   -4.1626 P   0  0  0  0  0
   13.7437    7.1551   -4.4189 O   0  0  0  0  0
   12.2072    8.7714   -3.0928 O   0  0  0  0  0
   12.7766    9.3316   -5.4326 O   0  0  0  0  0
   15.3400   11.4240   -1.3661 N   0  0  0  0  0
    0.5025   -1.1909    0.1021 H   0  0  0  0  0
    0.4621    0.2728   -0.8961 H   0  0  0  0  0
    0.4183    0.4019    0.8738 H   0  0  0  0  0
    2.7652   -0.6932   -0.7659 H   0  0  0  0  0
    2.7203   -0.5735    0.9940 H   0  0  0  0  0
    2.4841    1.9155    0.8227 H   0  0  0  0  0
    2.5271    1.8022   -0.9386 H   0  0  0  0  0
    4.8125    0.8039   -0.8336 H   0  0  0  0  0
    4.7673    0.8645    0.9291 H   0  0  0  0  0
    4.5388    3.3622    0.8327 H   0  0  0  0  0
    4.6200    3.2994   -0.9303 H   0  0  0  0  0
    6.8885    2.2854   -0.8158 H   0  0  0  0  0
    6.8005    2.2440    0.9455 H   0  0  0  0  0
    6.5956    4.7575    0.9738 H   0  0  0  0  0
    6.7717    4.7750   -0.7834 H   0  0  0  0  0
    9.0092    3.7005   -0.5906 H   0  0  0  0  0
    8.8245    3.5876    1.1600 H   0  0  0  0  0
    8.6818    6.1006    1.2916 H   0  0  0  0  0
    8.9322    6.1880   -0.4546 H   0  0  0  0  0
   11.1252    5.0001   -0.1912 H   0  0  0  0  0
   10.8784    4.9250    1.5540 H   0  0  0  0  0
   10.8618    7.4174    1.6798 H   0  0  0  0  0
   11.0401    7.5126   -0.0747 H   0  0  0  0  0
   13.2044    6.2173    0.1173 H   0  0  0  0  0
   13.0563    6.2672    1.8744 H   0  0  0  0  0
   13.1800    8.7389    1.8634 H   0  0  0  0  0
   13.1051    8.7787    0.1169 H   0  0  0  0  0
   15.2712    7.3738    0.0881 H   0  0  0  0  0
   15.3878    7.6858    1.8388 H   0  0  0  0  0
   17.5759    9.0833    0.8206 H   0  0  0  0  0
   16.6271   10.7597   -2.8607 H   0  0  0  0  0
   14.4866    8.8956   -1.7354 H   0  0  0  0  0
   15.8317    8.2902   -2.7063 H   0  0  0  0  0
   11.4144    8.2685   -3.3488 H   0  0  0  0  0
   13.3733    9.2561   -6.1983 H   0  0  0  0  0
   15.9886   12.1647   -1.1008 H   0  0  0  0  0
   14.9511   11.0676   -0.4888 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  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
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 26 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115505

>  <PubChem CID>
44342246

>  <Formula>
C17H37N2O6P

>  <Molecular Weight>
396.465000

>  <IUPAC Name>
[(2S)-2-amino-3-oxo-3-(tetradecoxyamino)propyl] dihydrogen phosphate

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCCCCCONC(=O)C(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCCCCCCCONC(=O)[C@H](COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C17H37N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-19-17(20)16(18)15-25-26(21,22)23/h16H,2-15,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m0/s1

>  <InChI Key>
DBSAALJIWXWPJI-INIZCTEOSA-N

