
 CHEMBL3577179

 81 81  0  0  0  0  0  0  0  0999 V2000
    9.0329    2.6851   12.1519 C   0  0  0  0  0
    8.6637    3.3141   10.8180 C   0  0  0  0  0
    9.8927    3.5072    9.9303 C   0  0  0  0  0
    9.5170    4.1506    8.5946 C   0  0  0  0  0
   10.7428    4.3246    7.6972 C   0  0  0  0  0
   10.3706    4.9838    6.3682 C   0  0  0  0  0
   11.5990    5.1563    5.4746 C   0  0  0  0  0
   11.2395    5.8367    4.1528 C   0  0  0  0  0
   12.4803    6.0264    3.2804 C   0  0  0  0  0
   12.1427    6.7226    1.9643 C   0  0  0  0  0
   13.3953    6.9421    1.1212 C   0  0  0  0  0
   13.0218    7.5441   -0.1255 O   0  0  0  0  0
   13.6106    8.7717   -0.2776 C   0  0  0  0  0
   12.8679    9.8980    0.0793 C   0  0  0  0  0
   13.4137   11.1690   -0.0859 C   0  0  0  0  0
   14.6921   11.3106   -0.6224 C   0  0  0  0  0
   15.4230   10.1824   -1.0036 C   0  0  0  0  0
   14.8891    8.8953   -0.8416 C   0  0  0  0  0
   15.6817    7.6934   -1.2921 C   0  0  0  0  0
   15.1483    7.1033   -2.5916 C   0  0  0  0  0
   15.8797    5.8245   -2.8967 C   0  0  0  0  0
   17.0936    5.7405   -3.0267 O   0  0  0  0  0
   15.0055    4.7854   -2.9922 O   0  0  0  0  0
   15.5864    3.5000   -3.2587 C   0  0  0  0  0
   15.7134    3.2906   -4.7601 C   0  0  0  0  0
   16.2886    1.9233   -5.0866 C   0  0  0  0  0
   16.3566    1.7879   -6.4964 O   0  0  0  0  0
   16.8847    0.3822   -7.0593 P   0  0  0  0  0
   18.0169   -0.2382   -6.3119 O   0  0  0  0  0
   15.5381   -0.4849   -7.0775 O   0  0  0  0  0
   17.1281    0.6392   -8.6225 O   0  0  0  0  0
   17.8187   -0.3748   -9.3393 C   0  0  0  0  0
   18.1424    0.1166  -10.7519 C   0  0  0  0  0
   19.2652    1.1549  -10.6680 C   0  0  0  0  0
   19.1409    2.3488  -10.4455 O   0  0  0  0  0
   20.4993    0.6245  -10.8378 O   0  0  0  0  0
   18.5429   -1.0166  -11.6280 N   0  0  0  0  0
    8.1379    2.5480   12.7667 H   0  0  0  0  0
    9.7310    3.3213   12.7054 H   0  0  0  0  0
    9.5000    1.7056   12.0082 H   0  0  0  0  0
    8.1780    4.2802   10.9981 H   0  0  0  0  0
    7.9341    2.6740   10.3084 H   0  0  0  0  0
   10.3716    2.5371    9.7501 H   0  0  0  0  0
   10.6255    4.1379   10.4483 H   0  0  0  0  0
    9.0524    5.1275    8.7761 H   0  0  0  0  0
    8.7730    3.5286    8.0823 H   0  0  0  0  0
   11.2006    3.3462    7.5069 H   0  0  0  0  0
   11.4922    4.9369    8.2135 H   0  0  0  0  0
    9.9145    5.9628    6.5593 H   0  0  0  0  0
    9.6215    4.3730    5.8500 H   0  0  0  0  0
   12.0472    4.1758    5.2728 H   0  0  0  0  0
   12.3535    5.7538    6.0008 H   0  0  0  0  0
   10.7793    6.8117    4.3541 H   0  0  0  0  0
   10.4984    5.2328    3.6155 H   0  0  0  0  0
   12.9356    5.0503    3.0722 H   0  0  0  0  0
   13.2241    6.6188    3.8272 H   0  0  0  0  0
   11.6600    7.6882    2.1584 H   0  0  0  0  0
   11.4159    6.1307    1.3943 H   0  0  0  0  0
   13.8577    5.9761    0.8877 H   0  0  0  0  0
   14.1331    7.5350    1.6792 H   0  0  0  0  0
   11.8660    9.7839    0.4826 H   0  0  0  0  0
   12.8406   12.0479    0.1968 H   0  0  0  0  0
   15.1182   12.3020   -0.7547 H   0  0  0  0  0
   16.4130   10.3171   -1.4347 H   0  0  0  0  0
   15.6868    6.9387   -0.4966 H   0  0  0  0  0
   16.7364    7.9718   -1.4197 H   0  0  0  0  0
   15.2867    7.7903   -3.4339 H   0  0  0  0  0
   14.0736    6.8998   -2.5234 H   0  0  0  0  0
   14.9089    2.7528   -2.8313 H   0  0  0  0  0
   16.5494    3.3865   -2.7466 H   0  0  0  0  0
   16.3392    4.0740   -5.2056 H   0  0  0  0  0
   14.7339    3.4127   -5.2399 H   0  0  0  0  0
   15.6542    1.1293   -4.6787 H   0  0  0  0  0
   17.2951    1.8234   -4.6667 H   0  0  0  0  0
   14.8415   -0.0263   -7.5798 H   0  0  0  0  0
   17.1672   -1.2551   -9.3810 H   0  0  0  0  0
   18.7349   -0.6471   -8.8031 H   0  0  0  0  0
   17.2736    0.6080  -11.2045 H   0  0  0  0  0
   21.0975    1.3932  -10.7185 H   0  0  0  0  0
   19.4650   -1.3321  -11.3086 H   0  0  0  0  0
   18.7208   -0.6466  -12.5631 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
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  2 42  1  0  0  0
  3  4  1  0  0  0
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  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
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  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 57  1  0  0  0
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 11 12  1  0  0  0
 11 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
 14 61  1  0  0  0
 15 16  2  0  0  0
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 16 17  1  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
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 24 70  1  0  0  0
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 25 71  1  0  0  0
 25 72  1  0  0  0
 26 27  1  0  0  0
 26 73  1  0  0  0
 26 74  1  0  0  0
 27 28  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 76  1  0  0  0
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 33 37  1  0  0  0
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 36 79  1  0  0  0
 37 80  1  0  0  0
 37 81  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577179

>  <PubChem CID>
122177525

>  <Formula>
C26H44NO9P

>  <Molecular Weight>
545.610000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-12-18-33-24-15-11-10-14-22(24)16-17-25(28)34-19-13-20-35-37(31,32)36-21-23(27)26(29)30/h10-11,14-15,23H,2-9,12-13,16-21,27H2,1H3,(H,29,30)(H,31,32)/t23-/m0/s1

>  <InChI Key>
YBPJQSQZGMFTDC-QHCPKHFHSA-N

