
 CHEMBL3577172

 82 82  0  0  0  0  0  0  0  0999 V2000
   14.1471   -2.2956    9.5639 C   0  0  0  0  0
   13.5460   -0.9565    9.1677 C   0  0  0  0  0
   13.9458   -0.5603    7.7465 C   0  0  0  0  0
   13.3462    0.7922    7.3573 C   0  0  0  0  0
   13.7178    1.1751    5.9238 C   0  0  0  0  0
   13.1256    2.5322    5.5381 C   0  0  0  0  0
   13.4621    2.8928    4.0904 C   0  0  0  0  0
   12.8819    4.2542    3.7013 C   0  0  0  0  0
   13.1699    4.5758    2.2340 C   0  0  0  0  0
   12.6148    5.9421    1.8340 C   0  0  0  0  0
   12.8198    6.2076    0.3439 C   0  0  0  0  0
   12.2607    7.4755   -0.0026 O   0  0  0  0  0
   13.0867    8.5632   -0.0267 C   0  0  0  0  0
   12.4706    9.7795    0.2728 C   0  0  0  0  0
   13.1963   10.9708    0.2401 C   0  0  0  0  0
   14.5460   10.9554   -0.1076 C   0  0  0  0  0
   15.1755    9.7473   -0.4274 C   0  0  0  0  0
   14.4326    8.5535   -0.3920 C   0  0  0  0  0
   16.6283    9.7208   -0.8327 C   0  0  0  0  0
   16.7996    9.5771   -2.3406 C   0  0  0  0  0
   18.2546    9.3650   -2.6614 C   0  0  0  0  0
   19.1560   10.1179   -2.3225 O   0  0  0  0  0
   18.4270    8.2200   -3.3776 O   0  0  0  0  0
   19.7862    7.8433   -3.6417 C   0  0  0  0  0
   20.2293    8.1972   -5.0650 C   0  0  0  0  0
   20.1278    9.6942   -5.3776 C   0  0  0  0  0
   20.4994    9.9111   -6.7342 O   0  0  0  0  0
   20.5607   11.4340   -7.2262 P   0  0  0  0  0
   19.4365   12.3080   -6.7806 O   0  0  0  0  0
   22.0104   11.8831   -6.7151 O   0  0  0  0  0
   20.7893   11.3422   -8.8101 O   0  0  0  0  0
   20.6947   12.5586   -9.5395 C   0  0  0  0  0
   20.8943   12.2876  -11.0321 C   0  0  0  0  0
   19.6296   11.6270  -11.5884 C   0  0  0  0  0
   19.3490   10.4404  -11.5525 O   0  0  0  0  0
   18.7610   12.5089  -12.1369 O   0  0  0  0  0
   21.1900   13.5486  -11.7639 N   0  0  0  0  0
   21.5800    7.7434   -5.2502 O   0  0  0  0  0
   13.8408   -2.5624   10.5802 H   0  0  0  0  0
   15.2407   -2.2575    9.5377 H   0  0  0  0  0
   13.8142   -3.0906    8.8891 H   0  0  0  0  0
   13.8784   -0.1892    9.8764 H   0  0  0  0  0
   12.4539   -1.0167    9.2432 H   0  0  0  0  0
   13.6069   -1.3300    7.0424 H   0  0  0  0  0
   15.0390   -0.5125    7.6711 H   0  0  0  0  0
   13.7034    1.5646    8.0492 H   0  0  0  0  0
   12.2544    0.7513    7.4538 H   0  0  0  0  0
   13.3529    0.4048    5.2334 H   0  0  0  0  0
   14.8094    1.2090    5.8224 H   0  0  0  0  0
   13.5127    3.3067    6.2111 H   0  0  0  0  0
   12.0365    2.5074    5.6652 H   0  0  0  0  0
   13.0660    2.1196    3.4208 H   0  0  0  0  0
   14.5508    2.9077    3.9578 H   0  0  0  0  0
   13.3098    5.0339    4.3428 H   0  0  0  0  0
   11.7980    4.2545    3.8694 H   0  0  0  0  0
   12.7268    3.7989    1.5988 H   0  0  0  0  0
   14.2525    4.5567    2.0583 H   0  0  0  0  0
   13.0978    6.7321    2.4218 H   0  0  0  0  0
   11.5444    6.0027    2.0668 H   0  0  0  0  0
   12.2673    5.4577   -0.2341 H   0  0  0  0  0
   13.8702    6.0896    0.0668 H   0  0  0  0  0
   11.4158    9.7985    0.5349 H   0  0  0  0  0
   12.7060   11.9106    0.4802 H   0  0  0  0  0
   15.0986   11.8921   -0.1348 H   0  0  0  0  0
   14.9260    7.6347   -0.6889 H   0  0  0  0  0
   17.1261    8.8939   -0.3090 H   0  0  0  0  0
   17.1310   10.6320   -0.4828 H   0  0  0  0  0
   16.4514   10.4675   -2.8759 H   0  0  0  0  0
   16.2172    8.7286   -2.7191 H   0  0  0  0  0
   19.8453    6.7558   -3.5125 H   0  0  0  0  0
   20.4830    8.2535   -2.8998 H   0  0  0  0  0
   19.6116    7.6490   -5.7860 H   0  0  0  0  0
   20.8046   10.2676   -4.7353 H   0  0  0  0  0
   19.1036   10.0531   -5.2418 H   0  0  0  0  0
   22.6954   11.2862   -7.0654 H   0  0  0  0  0
   21.4751   13.2327   -9.1680 H   0  0  0  0  0
   19.7189   13.0206   -9.3508 H   0  0  0  0  0
   21.7271   11.5951  -11.1974 H   0  0  0  0  0
   18.0048   11.9465  -12.4101 H   0  0  0  0  0
   20.3247   14.0989  -11.7775 H   0  0  0  0  0
   21.3479   13.3157  -12.7457 H   0  0  0  0  0
   22.1696    8.3519   -4.7724 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
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  4  5  1  0  0  0
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  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
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  7  8  1  0  0  0
  7 52  1  0  0  0
  7 53  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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 10 11  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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M  END

>  <Chemical Name>
CHEMBL3577172

>  <PubChem CID>
122177518

>  <Formula>
C26H44NO10P

>  <Molecular Weight>
561.609000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

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

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

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

>  <InChI Key>
GXPNRLWGDNXGRW-VWNXMTODSA-N

