
 CHEMBL3577173

 82 82  0  0  0  0  0  0  0  0999 V2000
   20.2760    0.6054    9.8375 C   0  0  0  0  0
   19.3491    1.7581    9.4867 C   0  0  0  0  0
   18.8635    1.6681    8.0400 C   0  0  0  0  0
   17.9420    2.8379    7.6928 C   0  0  0  0  0
   17.4246    2.7379    6.2568 C   0  0  0  0  0
   16.5194    3.9222    5.9160 C   0  0  0  0  0
   15.9738    3.8228    4.4906 C   0  0  0  0  0
   15.0979    5.0305    4.1557 C   0  0  0  0  0
   14.5401    4.9480    2.7341 C   0  0  0  0  0
   13.7218    6.1930    2.3986 C   0  0  0  0  0
   13.1774    6.1502    0.9708 C   0  0  0  0  0
   12.4633    7.3480    0.6579 O   0  0  0  0  0
   13.1800    8.4741    0.3596 C   0  0  0  0  0
   12.4290    9.6511    0.3212 C   0  0  0  0  0
   13.0378   10.8804    0.0549 C   0  0  0  0  0
   14.4145   10.9477   -0.1791 C   0  0  0  0  0
   15.1619    9.7637   -0.1632 C   0  0  0  0  0
   14.5487    8.5352    0.1023 C   0  0  0  0  0
   15.0865   12.2659   -0.4648 C   0  0  0  0  0
   15.2726   12.4924   -1.9596 C   0  0  0  0  0
   16.1046   13.7261   -2.1862 C   0  0  0  0  0
   15.8961   14.8110   -1.6619 O   0  0  0  0  0
   17.1063   13.4707   -3.0720 O   0  0  0  0  0
   18.0226   14.5482   -3.3111 C   0  0  0  0  0
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   16.1218   16.4635   -5.9685 O   0  0  0  0  0
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   13.5135   16.4456   -5.6948 O   0  0  0  0  0
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   14.6907   17.5046   -7.7863 O   0  0  0  0  0
   13.4625   17.9732   -8.3266 C   0  0  0  0  0
   13.5905   18.1378   -9.8426 C   0  0  0  0  0
   13.5743   16.7517  -10.4928 C   0  0  0  0  0
   14.5221   15.9964  -10.6290 O   0  0  0  0  0
   12.3435   16.3703  -10.9115 O   0  0  0  0  0
   12.4874   18.9800  -10.3778 N   0  0  0  0  0
   18.7186   16.3080   -4.8079 O   0  0  0  0  0
   20.6016    0.6851   10.8794 H   0  0  0  0  0
   21.1670    0.6115    9.2016 H   0  0  0  0  0
   19.7702   -0.3572    9.7122 H   0  0  0  0  0
   19.8776    2.7054    9.6447 H   0  0  0  0  0
   18.4903    1.7485   10.1679 H   0  0  0  0  0
   18.3304    0.7215    7.8898 H   0  0  0  0  0
   19.7251    1.6653    7.3612 H   0  0  0  0  0
   18.4847    3.7822    7.8233 H   0  0  0  0  0
   17.0928    2.8552    8.3868 H   0  0  0  0  0
   16.8694    1.8007    6.1303 H   0  0  0  0  0
   18.2714    2.7099    5.5603 H   0  0  0  0  0
   17.0830    4.8564    6.0291 H   0  0  0  0  0
   15.6835    3.9622    6.6251 H   0  0  0  0  0
   15.3897    2.9010    4.3822 H   0  0  0  0  0
   16.8072    3.7647    3.7800 H   0  0  0  0  0
   15.6887    5.9485    4.2647 H   0  0  0  0  0
   14.2687    5.0947    4.8708 H   0  0  0  0  0
   13.9143    4.0533    2.6324 H   0  0  0  0  0
   15.3668    4.8500    2.0201 H   0  0  0  0  0
   14.3393    7.0866    2.5444 H   0  0  0  0  0
   12.8831    6.2972    3.0985 H   0  0  0  0  0
   12.4513    5.3316    0.8976 H   0  0  0  0  0
   13.9473    5.9286    0.2236 H   0  0  0  0  0
   11.3595    9.6122    0.5132 H   0  0  0  0  0
   12.4287   11.7814    0.0410 H   0  0  0  0  0
   16.2328    9.7882   -0.3534 H   0  0  0  0  0
   15.1747    7.6504    0.1050 H   0  0  0  0  0
   16.0559   12.2921    0.0509 H   0  0  0  0  0
   14.5014   13.0847   -0.0261 H   0  0  0  0  0
   14.3135   12.6214   -2.4729 H   0  0  0  0  0
   15.7729   11.6299   -2.4171 H   0  0  0  0  0
   19.0260   14.1081   -3.3632 H   0  0  0  0  0
   18.0669   15.2533   -2.4709 H   0  0  0  0  0
   17.8491   14.5807   -5.4633 H   0  0  0  0  0
   16.2026   16.6581   -3.9274 H   0  0  0  0  0
   15.5646   15.1047   -4.5404 H   0  0  0  0  0
   15.7312   19.0431   -5.9831 H   0  0  0  0  0
   13.2382   18.9375   -7.8561 H   0  0  0  0  0
   12.6599   17.2702   -8.0751 H   0  0  0  0  0
   14.5413   18.6139  -10.1065 H   0  0  0  0  0
   12.4911   15.4661  -11.2646 H   0  0  0  0  0
   11.6270   18.4261  -10.3124 H   0  0  0  0  0
   12.6322   19.0903  -11.3827 H   0  0  0  0  0
   18.5023   17.0411   -4.2059 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3577173

>  <PubChem CID>
122177519

>  <Formula>
C26H44NO10P

>  <Molecular Weight>
561.609000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[3-(4-undecoxyphenyl)propanoyloxy]propoxy]phosphoryl]oxypropanoic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=C(C=C1)CCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC=C(C=C1)CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C26H44NO10P/c1-2-3-4-5-6-7-8-9-10-17-34-23-14-11-21(12-15-23)13-16-25(29)35-18-22(28)19-36-38(32,33)37-20-24(27)26(30)31/h11-12,14-15,22,24,28H,2-10,13,16-20,27H2,1H3,(H,30,31)(H,32,33)/t22-,24+/m1/s1

>  <InChI Key>
RWKMEQNTOWIGOI-VWNXMTODSA-N

