
 CHEMBL3577263

 85 85  0  0  0  0  0  0  0  0999 V2000
   16.1509    6.6456   13.6848 C   0  0  0  0  0
   15.2856    7.3506   12.6528 C   0  0  0  0  0
   15.4974    6.7734   11.2533 C   0  0  0  0  0
   14.6351    7.5000   10.2205 C   0  0  0  0  0
   14.8166    6.9087    8.8216 C   0  0  0  0  0
   13.9769    7.6665    7.7925 C   0  0  0  0  0
   14.1303    7.0709    6.3925 C   0  0  0  0  0
   13.3391    7.8795    5.3634 C   0  0  0  0  0
   13.4697    7.2848    3.9610 C   0  0  0  0  0
   12.7620    8.1581    2.9270 C   0  0  0  0  0
   12.8658    7.5648    1.5225 C   0  0  0  0  0
   12.2232    8.4154    0.5654 O   0  0  0  0  0
   12.9556    9.5002    0.1665 C   0  0  0  0  0
   12.2868   10.7226    0.1377 C   0  0  0  0  0
   12.9525   11.8762   -0.2769 C   0  0  0  0  0
   14.2852   11.8061   -0.6843 C   0  0  0  0  0
   14.9592   10.5791   -0.6863 C   0  0  0  0  0
   14.2795    9.4242   -0.2664 C   0  0  0  0  0
   16.3890   10.4845   -1.1574 C   0  0  0  0  0
   16.4853    9.9138   -2.5696 C   0  0  0  0  0
   17.9226    9.6440   -2.9248 C   0  0  0  0  0
   18.8766   10.3106   -2.5488 O   0  0  0  0  0
   18.0108    8.5648   -3.7546 O   0  0  0  0  0
   19.3398    8.1333   -4.0726 C   0  0  0  0  0
   19.7955    8.5828   -5.4638 C   0  0  0  0  0
   19.7106   10.0984   -5.6713 C   0  0  0  0  0
   20.1232   10.4095   -6.9984 O   0  0  0  0  0
   20.4591   11.9461   -7.3000 P   0  0  0  0  0
   19.4482   12.9348   -6.8250 O   0  0  0  0  0
   21.9071   12.0837   -6.6250 O   0  0  0  0  0
   20.8354   11.9922   -8.8576 O   0  0  0  0  0
   20.7122   13.2314   -9.5601 C   0  0  0  0  0
   21.8832   14.1269   -9.1539 C   0  0  0  0  0
   20.6982   12.9171  -11.0747 C   0  0  0  0  0
   19.3483   12.2656  -11.4155 C   0  0  0  0  0
   19.0462   11.0974  -11.2209 O   0  0  0  0  0
   18.4423   13.1022  -11.9650 O   0  0  0  0  0
   20.9411   14.1072  -11.9284 N   0  0  0  0  0
   21.1457    8.1339   -5.6702 O   0  0  0  0  0
   15.9748    7.0684   14.6789 H   0  0  0  0  0
   17.2138    6.7614   13.4499 H   0  0  0  0  0
   15.9216    5.5760   13.7248 H   0  0  0  0  0
   15.5234    8.4207   12.6551 H   0  0  0  0  0
   14.2321    7.2520   12.9395 H   0  0  0  0  0
   15.2498    5.7050   11.2549 H   0  0  0  0  0
   16.5548    6.8601   10.9749 H   0  0  0  0  0
   14.9001    8.5643   10.2072 H   0  0  0  0  0
   13.5794    7.4339   10.5106 H   0  0  0  0  0
   14.5271    5.8509    8.8285 H   0  0  0  0  0
   15.8747    6.9535    8.5364 H   0  0  0  0  0
   14.2814    8.7202    7.7791 H   0  0  0  0  0
   12.9206    7.6398    8.0868 H   0  0  0  0  0
   13.7825    6.0308    6.3941 H   0  0  0  0  0
   15.1903    7.0580    6.1112 H   0  0  0  0  0
   13.7015    8.9148    5.3591 H   0  0  0  0  0
   12.2810    7.9093    5.6504 H   0  0  0  0  0
   13.0449    6.2739    3.9486 H   0  0  0  0  0
   14.5302    7.1942    3.6961 H   0  0  0  0  0
   13.1935    9.1662    2.9401 H   0  0  0  0  0
   11.7036    8.2805    3.1888 H   0  0  0  0  0
   12.3278    6.6099    1.4974 H   0  0  0  0  0
   13.9023    7.3347    1.2561 H   0  0  0  0  0
   11.2472   10.7776    0.4488 H   0  0  0  0  0
   12.4303   12.8292   -0.2854 H   0  0  0  0  0
   14.7896   12.7142   -1.0080 H   0  0  0  0  0
   14.7895    8.4668   -0.3074 H   0  0  0  0  0
   16.9530    9.8614   -0.4507 H   0  0  0  0  0
   16.8623   11.4741   -1.1180 H   0  0  0  0  0
   16.0662   10.6056   -3.3083 H   0  0  0  0  0
   15.9268    8.9719   -2.6327 H   0  0  0  0  0
   19.3335    7.0349   -4.0408 H   0  0  0  0  0
   20.0676    8.4281   -3.3059 H   0  0  0  0  0
   19.1798    8.0928   -6.2269 H   0  0  0  0  0
   20.3701   10.6135   -4.9646 H   0  0  0  0  0
   18.6867   10.4596   -5.5412 H   0  0  0  0  0
   22.5122   11.4186   -7.0003 H   0  0  0  0  0
   19.7691   13.7140   -9.2768 H   0  0  0  0  0
   22.8401   13.6471   -9.3855 H   0  0  0  0  0
   21.8759   14.3115   -8.0747 H   0  0  0  0  0
   21.8446   15.1022   -9.6478 H   0  0  0  0  0
   21.4627   12.1705  -11.3242 H   0  0  0  0  0
   17.6410   12.5509  -12.0732 H   0  0  0  0  0
   20.6662   13.8881  -12.8866 H   0  0  0  0  0
   21.9383   14.3119  -11.9499 H   0  0  0  0  0
   21.7237    8.6539   -5.0856 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 10 60  1  0  0  0
 11 12  1  0  0  0
 11 61  1  0  0  0
 11 62  1  0  0  0
 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 63  1  0  0  0
 15 16  2  0  0  0
 15 64  1  0  0  0
 16 17  1  0  0  0
 16 65  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 66  1  0  0  0
 19 20  1  0  0  0
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 19 68  1  0  0  0
 20 21  1  0  0  0
 20 69  1  0  0  0
 20 70  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
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 27 28  1  0  0  0
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 31 32  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 33 78  1  0  0  0
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 34 35  1  0  0  0
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 35 37  1  0  0  0
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 39 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577263

>  <PubChem CID>
122177590

>  <Formula>
C27H46NO10P

>  <Molecular Weight>
575.636000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

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

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

>  <InChI Std. ID>
InChI=1S/C27H46NO10P/c1-3-4-5-6-7-8-9-10-11-17-35-24-14-12-13-22(18-24)15-16-25(30)36-19-23(29)20-37-39(33,34)38-21(2)26(28)27(31)32/h12-14,18,21,23,26,29H,3-11,15-17,19-20,28H2,1-2H3,(H,31,32)(H,33,34)/t21-,23+,26-/m0/s1

>  <InChI Key>
GEYPUJKTNAJBTR-SYVJQLTCSA-N

