
 CHEMBL3577264

 73 73  0  0  0  0  0  0  0  0999 V2000
   12.0705   13.3855    7.2305 C   0  0  0  0  0
   11.1526   12.7706    6.1869 C   0  0  0  0  0
   11.4121   11.2731    6.0161 C   0  0  0  0  0
   10.4889   10.6767    4.9535 C   0  0  0  0  0
   10.6862    9.1666    4.8096 C   0  0  0  0  0
    9.7828    8.6055    3.7131 C   0  0  0  0  0
    9.8634    7.0834    3.6248 C   0  0  0  0  0
    8.9894    6.5989    2.6033 O   0  0  0  0  0
    9.4101    6.6698    1.3044 C   0  0  0  0  0
    8.3864    6.7129    0.3568 C   0  0  0  0  0
    8.6814    6.7552   -1.0062 C   0  0  0  0  0
   10.0080    6.7297   -1.4326 C   0  0  0  0  0
   11.0470    6.6667   -0.4967 C   0  0  0  0  0
   10.7370    6.6475    0.8747 C   0  0  0  0  0
   12.4831    6.5640   -0.9541 C   0  0  0  0  0
   13.0438    5.1703   -0.6917 C   0  0  0  0  0
   14.4595    5.0538   -1.1860 C   0  0  0  0  0
   14.8426    5.4025   -2.2937 O   0  0  0  0  0
   15.2303    4.4225   -0.2563 O   0  0  0  0  0
   16.5818    4.1304   -0.6413 C   0  0  0  0  0
   16.7475    2.6544   -1.0282 C   0  0  0  0  0
   15.8067    2.2384   -2.1655 C   0  0  0  0  0
   15.9524    0.8489   -2.4437 O   0  0  0  0  0
   14.8379    0.2133   -3.4080 P   0  0  0  0  0
   13.4227    0.5297   -3.0573 O   0  0  0  0  0
   15.3142    0.7620   -4.8362 O   0  0  0  0  0
   15.2063   -1.3436   -3.5189 O   0  0  0  0  0
   14.2123   -2.2417   -4.0214 C   0  0  0  0  0
   14.2566   -2.1891   -5.5482 C   0  0  0  0  0
   14.5093   -3.6556   -3.4741 C   0  0  0  0  0
   14.2245   -3.6615   -1.9649 C   0  0  0  0  0
   14.9818   -3.3105   -1.0762 O   0  0  0  0  0
   12.9752   -4.0883   -1.6605 O   0  0  0  0  0
   13.7081   -4.7198   -4.1395 N   0  0  0  0  0
   18.1169    2.4205   -1.3856 O   0  0  0  0  0
   11.8608   14.4548    7.3348 H   0  0  0  0  0
   13.1210   13.2717    6.9452 H   0  0  0  0  0
   11.9254   12.9144    8.2078 H   0  0  0  0  0
   11.2997   13.2856    5.2304 H   0  0  0  0  0
   10.1104   12.9342    6.4855 H   0  0  0  0  0
   11.2553   10.7614    6.9734 H   0  0  0  0  0
   12.4577   11.1093    5.7284 H   0  0  0  0  0
   10.6772   11.1660    3.9902 H   0  0  0  0  0
    9.4445   10.8810    5.2198 H   0  0  0  0  0
   10.4632    8.6750    5.7643 H   0  0  0  0  0
   11.7337    8.9484    4.5687 H   0  0  0  0  0
   10.0515    9.0534    2.7490 H   0  0  0  0  0
    8.7399    8.8938    3.8962 H   0  0  0  0  0
    9.4984    6.6556    4.5664 H   0  0  0  0  0
   10.8895    6.7199    3.5162 H   0  0  0  0  0
    7.3497    6.7174    0.6837 H   0  0  0  0  0
    7.8753    6.7959   -1.7341 H   0  0  0  0  0
   10.2224    6.7434   -2.4991 H   0  0  0  0  0
   11.5540    6.5796    1.5839 H   0  0  0  0  0
   13.0821    7.3223   -0.4331 H   0  0  0  0  0
   12.5560    6.8095   -2.0215 H   0  0  0  0  0
   12.4493    4.3979   -1.1933 H   0  0  0  0  0
   13.0189    4.9502    0.3817 H   0  0  0  0  0
   17.2203    4.3504    0.2226 H   0  0  0  0  0
   16.9432    4.7887   -1.4414 H   0  0  0  0  0
   16.5372    2.0244   -0.1562 H   0  0  0  0  0
   16.0431    2.7921   -3.0802 H   0  0  0  0  0
   14.7670    2.4300   -1.8871 H   0  0  0  0  0
   16.2291    0.4833   -5.0216 H   0  0  0  0  0
   13.2216   -1.9208   -3.6776 H   0  0  0  0  0
   15.2569   -2.4376   -5.9186 H   0  0  0  0  0
   14.0284   -1.1806   -5.9070 H   0  0  0  0  0
   13.5294   -2.8659   -6.0055 H   0  0  0  0  0
   15.5693   -3.9043   -3.6015 H   0  0  0  0  0
   12.9345   -4.0039   -0.6836 H   0  0  0  0  0
   12.7358   -4.5961   -3.8382 H   0  0  0  0  0
   13.9783   -5.6197   -3.7392 H   0  0  0  0  0
   18.2379    2.6820   -2.3142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
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 21 35  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 29 68  1  0  0  0
 30 34  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 70  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
 35 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577264

>  <PubChem CID>
122177591

>  <Formula>
C23H38NO10P

>  <Molecular Weight>
519.528000

>  <IUPAC Name>
(2S,3S)-2-amino-3-[[(2R)-3-[3-(3-heptoxyphenyl)propanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxybutanoic acid

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCCCCCCOC1=CC=CC(=C1)CCC(=O)OCC(COP(=O)(O)OC(C)C(C(=O)O)N)O

>  <Isomeric SMILES>
CCCCCCCOC1=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/C23H38NO10P/c1-3-4-5-6-7-13-31-20-10-8-9-18(14-20)11-12-21(26)32-15-19(25)16-33-35(29,30)34-17(2)22(24)23(27)28/h8-10,14,17,19,22,25H,3-7,11-13,15-16,24H2,1-2H3,(H,27,28)(H,29,30)/t17-,19+,22-/m0/s1

>  <InChI Key>
ITLYIRMTAPOHDS-KPLVRAHFSA-N

