
 CHEMBL3814009

 89 90  0  0  0  0  0  0  0  0999 V2000
    7.4102    4.1334   12.2302 C   0  0  0  0  0
    7.1560    4.6124   10.8099 C   0  0  0  0  0
    8.4589    4.7501   10.0229 C   0  0  0  0  0
    8.1984    5.2417    8.5979 C   0  0  0  0  0
    9.4998    5.3587    7.8035 C   0  0  0  0  0
    9.2453    5.8765    6.3864 C   0  0  0  0  0
   10.5498    5.9806    5.5954 C   0  0  0  0  0
   10.3173    6.5486    4.1938 C   0  0  0  0  0
   11.6347    6.6578    3.4252 C   0  0  0  0  0
   11.4384    7.2790    2.0437 C   0  0  0  0  0
   12.7691    7.4074    1.3063 C   0  0  0  0  0
   12.5361    7.9704    0.0074 O   0  0  0  0  0
   13.2242    9.1452   -0.1506 C   0  0  0  0  0
   12.5467   10.3364    0.1144 C   0  0  0  0  0
   13.1973   11.5566   -0.0556 C   0  0  0  0  0
   14.5154   11.5832   -0.5086 C   0  0  0  0  0
   15.1827   10.3906   -0.7998 C   0  0  0  0  0
   14.5442    9.1533   -0.6266 C   0  0  0  0  0
   15.2801    7.8800   -0.9640 C   0  0  0  0  0
   14.8238    7.2790   -2.2907 C   0  0  0  0  0
   15.4466    5.9225   -2.5019 C   0  0  0  0  0
   16.3395    5.4422   -1.8182 O   0  0  0  0  0
   14.8579    5.3128   -3.5701 O   0  0  0  0  0
   15.3399    3.9981   -3.8909 C   0  0  0  0  0
   15.6094    3.8648   -5.4011 C   0  0  0  0  0
   16.7846    4.7066   -5.9371 C   0  0  0  0  0
   18.1244    4.1327   -5.4793 C   0  0  0  0  0
   18.2116    2.6522   -5.8258 C   0  0  0  0  0
   16.9914    1.8934   -5.3216 C   0  0  0  0  0
   15.7752    2.4870   -5.7813 O   0  0  0  0  0
   16.6862    6.0623   -5.5328 O   0  0  0  0  0
   16.9930    7.1865   -6.6322 P   0  0  0  0  0
   18.2202    6.9774   -7.4535 O   0  0  0  0  0
   15.6231    7.2215   -7.4595 O   0  0  0  0  0
   16.9207    8.5690   -5.8226 O   0  0  0  0  0
   17.4050    9.7233   -6.4970 C   0  0  0  0  0
   17.3407   10.9388   -5.5696 C   0  0  0  0  0
   18.4017   10.7864   -4.4786 C   0  0  0  0  0
   18.2572   10.2412   -3.3964 O   0  0  0  0  0
   19.6014   11.3110   -4.8199 O   0  0  0  0  0
   17.5567   12.1976   -6.3300 N   0  0  0  0  0
    6.4645    4.0377   12.7727 H   0  0  0  0  0
    8.0442    4.8402   12.7750 H   0  0  0  0  0
    7.9037    3.1562   12.2326 H   0  0  0  0  0
    6.6368    5.5773   10.8434 H   0  0  0  0  0
    6.4901    3.9028   10.3051 H   0  0  0  0  0
    8.9725    3.7815    9.9904 H   0  0  0  0  0
    9.1266    5.4524   10.5369 H   0  0  0  0  0
    7.6993    6.2177    8.6326 H   0  0  0  0  0
    7.5187    4.5485    8.0875 H   0  0  0  0  0
    9.9895    4.3784    7.7548 H   0  0  0  0  0
   10.1872    6.0374    8.3232 H   0  0  0  0  0
    8.7655    6.8614    6.4372 H   0  0  0  0  0
    8.5523    5.2047    5.8657 H   0  0  0  0  0
   11.0116    4.9886    5.5182 H   0  0  0  0  0
   11.2552    6.6231    6.1366 H   0  0  0  0  0
    9.8528    7.5391    4.2718 H   0  0  0  0  0
    9.6203    5.9054    3.6434 H   0  0  0  0  0
   12.0801    5.6610    3.3191 H   0  0  0  0  0
   12.3428    7.2672    4.0000 H   0  0  0  0  0
   10.9746    8.2686    2.1352 H   0  0  0  0  0
   10.7448    6.6739    1.4467 H   0  0  0  0  0
   13.2037    6.4125    1.1551 H   0  0  0  0  0
   13.4817    7.9924    1.9039 H   0  0  0  0  0
   11.5153   10.3119    0.4537 H   0  0  0  0  0
   12.6760   12.4852    0.1602 H   0  0  0  0  0
   15.0245   12.5343   -0.6419 H   0  0  0  0  0
   16.2078   10.4329   -1.1652 H   0  0  0  0  0
   15.1531    7.1620   -0.1450 H   0  0  0  0  0
   16.3603    8.0746   -1.0025 H   0  0  0  0  0
   15.1104    7.9304   -3.1239 H   0  0  0  0  0
   13.7349    7.1562   -2.3013 H   0  0  0  0  0
   14.5551    3.2882   -3.6044 H   0  0  0  0  0
   16.2272    3.7215   -3.3136 H   0  0  0  0  0
   14.7052    4.2222   -5.9108 H   0  0  0  0  0
   16.7537    4.6454   -7.0338 H   0  0  0  0  0
   18.9502    4.6789   -5.9497 H   0  0  0  0  0
   18.2518    4.2801   -4.3998 H   0  0  0  0  0
   18.2658    2.5537   -6.9171 H   0  0  0  0  0
   19.1273    2.2173   -5.4118 H   0  0  0  0  0
   17.0171    0.8659   -5.6990 H   0  0  0  0  0
   16.9856    1.8296   -4.2285 H   0  0  0  0  0
   14.8614    7.3834   -6.8751 H   0  0  0  0  0
   16.7764    9.8859   -7.3802 H   0  0  0  0  0
   18.4330    9.5428   -6.8320 H   0  0  0  0  0
   16.3656   10.9993   -5.0740 H   0  0  0  0  0
   20.1758   11.1043   -4.0521 H   0  0  0  0  0
   18.5383   12.2076   -6.6269 H   0  0  0  0  0
   17.4852   12.9810   -5.6791 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
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 10 62  1  0  0  0
 11 12  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 65  1  0  0  0
 15 16  2  0  0  0
 15 66  1  0  0  0
 16 17  1  0  0  0
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 26 27  1  0  0  0
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 32 35  1  0  0  0
 32 34  1  0  0  0
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 34 83  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 84  1  0  0  0
 36 85  1  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37 86  1  0  0  0
 38 40  1  0  0  0
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 41 88  1  0  0  0
 41 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3814009

>  <PubChem CID>
118555087

>  <Formula>
C29H48NO10P

>  <Molecular Weight>
601.674000

>  <IUPAC Name>
(2S)-2-amino-3-[hydroxy-[(2R,3S)-2-[3-(2-undecoxyphenyl)propanoyloxymethyl]oxan-3-yl]oxyphosphoryl]oxypropanoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OCC2C(CCCO2)OP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCCCCCOC1=CC=CC=C1CCC(=O)OC[C@@H]2[C@H](CCCO2)OP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C29H48NO10P/c1-2-3-4-5-6-7-8-9-12-19-36-25-15-11-10-14-23(25)17-18-28(31)38-22-27-26(16-13-20-37-27)40-41(34,35)39-21-24(30)29(32)33/h10-11,14-15,24,26-27H,2-9,12-13,16-22,30H2,1H3,(H,32,33)(H,34,35)/t24-,26-,27+/m0/s1

>  <InChI Key>
LCQWPZMPNVZPDB-DOEKTCAHSA-N

