
 CHEMBL3577171

 82 82  0  0  0  0  0  0  0  0999 V2000
   10.7668    3.3331   13.0876 C   0  0  0  0  0
   10.2687    3.7996   11.7292 C   0  0  0  0  0
   11.4205    3.9761   10.7401 C   0  0  0  0  0
   10.9136    4.4560    9.3795 C   0  0  0  0  0
   12.0623    4.6233    8.3841 C   0  0  0  0  0
   11.5543    5.1248    7.0316 C   0  0  0  0  0
   12.7024    5.3005    6.0375 C   0  0  0  0  0
   12.1985    5.8343    4.6960 C   0  0  0  0  0
   13.3529    6.0439    3.7162 C   0  0  0  0  0
   12.8591    6.6112    2.3876 C   0  0  0  0  0
   14.0178    6.8775    1.4318 C   0  0  0  0  0
   13.4972    7.3655    0.1873 O   0  0  0  0  0
   13.9143    8.6486   -0.0523 C   0  0  0  0  0
   13.1007    9.6980    0.3765 C   0  0  0  0  0
   13.4789   11.0147    0.1243 C   0  0  0  0  0
   14.6587   11.2771   -0.5701 C   0  0  0  0  0
   15.4575   10.2237   -1.0226 C   0  0  0  0  0
   15.0919    8.8928   -0.7744 C   0  0  0  0  0
   15.9467    7.7653   -1.2970 C   0  0  0  0  0
   15.3298    7.0939   -2.5211 C   0  0  0  0  0
   16.0761    5.8284   -2.8493 C   0  0  0  0  0
   17.2623    5.6317   -2.6235 O   0  0  0  0  0
   15.2499    4.9414   -3.4725 O   0  0  0  0  0
   15.8098    3.6472   -3.7333 C   0  0  0  0  0
   16.2552    3.4764   -5.1892 C   0  0  0  0  0
   17.2732    4.5247   -5.6475 C   0  0  0  0  0
   17.5363    4.3262   -7.0322 O   0  0  0  0  0
   18.8818    4.9654   -7.6133 P   0  0  0  0  0
   19.1995    6.3534   -7.1680 O   0  0  0  0  0
   19.9657    3.8653   -7.1838 O   0  0  0  0  0
   18.8112    4.7254   -9.1979 O   0  0  0  0  0
   19.6210    5.5703   -9.9989 C   0  0  0  0  0
   19.3880    5.2914  -11.4866 C   0  0  0  0  0
   18.0535    5.9205  -11.9303 C   0  0  0  0  0
   16.9623    5.7060  -11.4324 O   0  0  0  0  0
   18.2332    6.7605  -12.9863 O   0  0  0  0  0
   20.4831    5.8685  -12.3400 N   0  0  0  0  0
   16.8135    2.1602   -5.3515 O   0  0  0  0  0
    9.9259    3.2079   13.7768 H   0  0  0  0  0
   11.4576    4.0620   13.5233 H   0  0  0  0  0
   11.2860    2.3728   13.0068 H   0  0  0  0  0
    9.7319    4.7478   11.8494 H   0  0  0  0  0
    9.5518    3.0681   11.3384 H   0  0  0  0  0
   11.9516    3.0240   10.6204 H   0  0  0  0  0
   12.1410    4.7001   11.1398 H   0  0  0  0  0
   10.3899    5.4122    9.5003 H   0  0  0  0  0
   10.1864    3.7371    8.9828 H   0  0  0  0  0
   12.5773    3.6641    8.2515 H   0  0  0  0  0
   12.7967    5.3320    8.7861 H   0  0  0  0  0
   11.0366    6.0823    7.1674 H   0  0  0  0  0
   10.8222    4.4159    6.6263 H   0  0  0  0  0
   13.2084    4.3395    5.8849 H   0  0  0  0  0
   13.4439    5.9940    6.4528 H   0  0  0  0  0
   11.6746    6.7850    4.8534 H   0  0  0  0  0
   11.4732    5.1320    4.2675 H   0  0  0  0  0
   13.8662    5.0905    3.5412 H   0  0  0  0  0
   14.0867    6.7297    4.1571 H   0  0  0  0  0
   12.3053    7.5422    2.5578 H   0  0  0  0  0
   12.1485    5.9197    1.9180 H   0  0  0  0  0
   14.5419    5.9395    1.2151 H   0  0  0  0  0
   14.7466    7.5616    1.8878 H   0  0  0  0  0
   12.1732    9.4897    0.9014 H   0  0  0  0  0
   12.8511   11.8348    0.4619 H   0  0  0  0  0
   14.9531   12.3045   -0.7699 H   0  0  0  0  0
   16.3664   10.4510   -1.5758 H   0  0  0  0  0
   16.1134    7.0364   -0.4942 H   0  0  0  0  0
   16.9469    8.1420   -1.5492 H   0  0  0  0  0
   15.3626    7.7568   -3.3924 H   0  0  0  0  0
   14.2819    6.8364   -2.3295 H   0  0  0  0  0
   15.0260    2.9116   -3.5156 H   0  0  0  0  0
   16.6250    3.4003   -3.0410 H   0  0  0  0  0
   15.3796    3.5313   -5.8467 H   0  0  0  0  0
   18.2075    4.4185   -5.0854 H   0  0  0  0  0
   16.8872    5.5403   -5.5235 H   0  0  0  0  0
   19.6690    2.9823   -7.4652 H   0  0  0  0  0
   20.6664    5.3690   -9.7376 H   0  0  0  0  0
   19.4009    6.6185   -9.7668 H   0  0  0  0  0
   19.3179    4.2178  -11.6945 H   0  0  0  0  0
   19.1968    6.7044  -13.2084 H   0  0  0  0  0
   20.9390    6.6279  -11.8219 H   0  0  0  0  0
   21.2141    5.1547  -12.4266 H   0  0  0  0  0
   17.6266    2.1148   -4.8189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
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  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
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  6  7  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
  8 54  1  0  0  0
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  9 10  1  0  0  0
  9 56  1  0  0  0
  9 57  1  0  0  0
 10 11  1  0  0  0
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 10 59  1  0  0  0
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 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 63  1  0  0  0
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 20 21  1  0  0  0
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 31 32  1  0  0  0
 32 33  1  0  0  0
 32 76  1  0  0  0
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 38 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577171

>  <PubChem CID>
122177517

>  <Formula>
C26H44NO10P

>  <Molecular Weight>
561.609000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[3-(2-undecoxyphenyl)propanoyloxy]propoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C26H44NO10P/c1-2-3-4-5-6-7-8-9-12-17-34-24-14-11-10-13-21(24)15-16-25(29)35-18-22(28)19-36-38(32,33)37-20-23(27)26(30)31/h10-11,13-14,22-23,28H,2-9,12,15-20,27H2,1H3,(H,30,31)(H,32,33)/t22-,23+/m1/s1

>  <InChI Key>
UGPFSBZYXQNTFH-PKTZIBPZSA-N

