
 CHEMBL3577178

 75 75  0  0  0  0  0  0  0  0999 V2000
    6.4174    2.1849    9.6634 C   0  0  0  0  0
    6.2178    2.7167    8.2533 C   0  0  0  0  0
    7.5530    2.9311    7.5411 C   0  0  0  0  0
    7.3465    3.4813    6.1292 C   0  0  0  0  0
    8.6813    3.6922    5.4138 C   0  0  0  0  0
    8.4756    4.2694    4.0125 C   0  0  0  0  0
    9.8126    4.5052    3.3100 C   0  0  0  0  0
    9.6145    5.1081    1.9212 C   0  0  0  0  0
   10.9516    5.3872    1.2419 C   0  0  0  0  0
   10.7065    5.8973   -0.0760 O   0  0  0  0  0
   11.2249    7.1569   -0.2244 C   0  0  0  0  0
   10.3707    8.2413   -0.0208 C   0  0  0  0  0
   10.8474    9.5394   -0.1883 C   0  0  0  0  0
   12.1701    9.7482   -0.5754 C   0  0  0  0  0
   13.0158    8.6597   -0.8048 C   0  0  0  0  0
   12.5523    7.3465   -0.6383 C   0  0  0  0  0
   13.4738    6.1828   -0.9086 C   0  0  0  0  0
   13.1384    5.4555   -2.2083 C   0  0  0  0  0
   13.8692    4.1392   -2.2587 C   0  0  0  0  0
   14.9838    3.9417   -1.7945 O   0  0  0  0  0
   13.1108    3.2053   -2.8983 O   0  0  0  0  0
   13.6430    1.8729   -2.9079 C   0  0  0  0  0
   14.5424    1.6662   -4.1172 C   0  0  0  0  0
   15.1076    0.2559   -4.1420 C   0  0  0  0  0
   15.9195    0.1052   -5.2945 O   0  0  0  0  0
   16.6033   -1.3313   -5.5014 P   0  0  0  0  0
   17.1106   -1.9981   -4.2668 O   0  0  0  0  0
   15.4481   -2.1327   -6.2686 O   0  0  0  0  0
   17.6755   -1.1057   -6.6713 O   0  0  0  0  0
   18.6255   -2.1423   -6.8766 C   0  0  0  0  0
   19.6789   -1.6897   -7.8896 C   0  0  0  0  0
   20.5759   -0.6369   -7.2342 C   0  0  0  0  0
   20.3652    0.5630   -7.1654 O   0  0  0  0  0
   21.6885   -1.1596   -6.6640 O   0  0  0  0  0
   20.4882   -2.8458   -8.3619 N   0  0  0  0  0
    5.4496    2.0323   10.1512 H   0  0  0  0  0
    6.9959    2.8893   10.2697 H   0  0  0  0  0
    6.9466    1.2268    9.6505 H   0  0  0  0  0
    5.6645    3.6618    8.3007 H   0  0  0  0  0
    5.6030    2.0088    7.6853 H   0  0  0  0  0
    8.0994    1.9814    7.4902 H   0  0  0  0  0
    8.1707    3.6285    8.1202 H   0  0  0  0  0
    6.8043    4.4333    6.1830 H   0  0  0  0  0
    6.7251    2.7874    5.5501 H   0  0  0  0  0
    9.2165    2.7373    5.3435 H   0  0  0  0  0
    9.3095    4.3722    6.0021 H   0  0  0  0  0
    7.9266    5.2163    4.0829 H   0  0  0  0  0
    7.8619    3.5828    3.4168 H   0  0  0  0  0
   10.3560    3.5562    3.2244 H   0  0  0  0  0
   10.4312    5.1778    3.9166 H   0  0  0  0  0
    9.0407    6.0403    1.9910 H   0  0  0  0  0
    9.0186    4.4334    1.2941 H   0  0  0  0  0
   11.5111    4.4516    1.1276 H   0  0  0  0  0
   11.5604    6.0640    1.8569 H   0  0  0  0  0
    9.3369    8.0736    0.2665 H   0  0  0  0  0
   10.1875   10.3867   -0.0227 H   0  0  0  0  0
   12.5429   10.7609   -0.7073 H   0  0  0  0  0
   14.0412    8.8459   -1.1175 H   0  0  0  0  0
   13.4403    5.4950   -0.0548 H   0  0  0  0  0
   14.5141    6.5325   -0.9465 H   0  0  0  0  0
   13.4232    6.0519   -3.0816 H   0  0  0  0  0
   12.0624    5.2588   -2.2735 H   0  0  0  0  0
   12.7860    1.1923   -2.9591 H   0  0  0  0  0
   14.1655    1.6519   -1.9692 H   0  0  0  0  0
   15.3605    2.3969   -4.1200 H   0  0  0  0  0
   13.9850    1.8687   -5.0403 H   0  0  0  0  0
   14.3002   -0.4835   -4.1735 H   0  0  0  0  0
   15.7152    0.0771   -3.2484 H   0  0  0  0  0
   15.1640   -1.6482   -7.0638 H   0  0  0  0  0
   18.0859   -3.0202   -7.2511 H   0  0  0  0  0
   19.0946   -2.4057   -5.9217 H   0  0  0  0  0
   19.2075   -1.2237   -8.7625 H   0  0  0  0  0
   22.1271   -0.3815   -6.2614 H   0  0  0  0  0
   21.0740   -3.1440   -7.5748 H   0  0  0  0  0
   21.1589   -2.5028   -9.0515 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
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 13 14  2  0  0  0
 13 56  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 15 16  2  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 18 62  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 69  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 30 71  1  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 31 72  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 73  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577178

>  <PubChem CID>
122177524

>  <Formula>
C24H40NO9P

>  <Molecular Weight>
517.556000

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

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCCCCCOC1=CC=CC=C1CCC(=O)OCCCOP(=O)(O)OCC(C(=O)O)N

>  <Isomeric SMILES>
CCCCCCCCCOC1=CC=CC=C1CCC(=O)OCCCOP(=O)(O)OC[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C24H40NO9P/c1-2-3-4-5-6-7-10-16-31-22-13-9-8-12-20(22)14-15-23(26)32-17-11-18-33-35(29,30)34-19-21(25)24(27)28/h8-9,12-13,21H,2-7,10-11,14-19,25H2,1H3,(H,27,28)(H,29,30)/t21-/m0/s1

>  <InChI Key>
OXBAEVIAVYNLMH-NRFANRHFSA-N

