
 CHEMBL3577168

 70 70  0  0  0  0  0  0  0  0999 V2000
    3.1575    1.1227    6.4672 C   0  0  0  0  0
    4.6652    1.3204    6.4611 C   0  0  0  0  0
    5.1560    1.8713    5.1214 C   0  0  0  0  0
    6.6730    2.0699    5.1242 C   0  0  0  0  0
    7.1744    2.6143    3.7833 C   0  0  0  0  0
    8.6936    2.8158    3.8039 C   0  0  0  0  0
    9.2447    3.3623    2.4847 C   0  0  0  0  0
    8.6473    4.6344    2.2328 O   0  0  0  0  0
    8.9846    5.2276    1.0473 C   0  0  0  0  0
    7.9667    5.9657    0.4424 C   0  0  0  0  0
    8.2108    6.6687   -0.7359 C   0  0  0  0  0
    9.4841    6.6553   -1.3023 C   0  0  0  0  0
   10.5244    5.9436   -0.6925 C   0  0  0  0  0
   10.2641    5.2239    0.4851 C   0  0  0  0  0
   11.9241    6.0599   -1.2344 C   0  0  0  0  0
   12.5075    4.7548   -1.7823 C   0  0  0  0  0
   13.9874    4.9634   -1.9881 C   0  0  0  0  0
   14.4982    6.0094   -2.3596 O   0  0  0  0  0
   14.6689    3.8607   -1.5757 O   0  0  0  0  0
   16.0003    4.1107   -1.1056 C   0  0  0  0  0
   15.9457    4.4153    0.3984 C   0  0  0  0  0
   15.2820    3.2851    1.1956 C   0  0  0  0  0
   16.0482    2.0947    1.0424 O   0  0  0  0  0
   15.3926    0.7463    1.6196 P   0  0  0  0  0
   14.9953    0.7824    3.0590 O   0  0  0  0  0
   14.1800    0.4779    0.6102 O   0  0  0  0  0
   16.4574   -0.3825    1.2067 O   0  0  0  0  0
   16.3501   -1.6622    1.8198 C   0  0  0  0  0
   15.2206   -2.5022    1.2064 C   0  0  0  0  0
   15.3204   -3.9487    1.6936 C   0  0  0  0  0
   14.4779   -4.5408    2.3512 O   0  0  0  0  0
   16.4381   -4.5761    1.2841 O   0  0  0  0  0
   13.8668   -1.9454    1.5471 N   0  0  0  0  0
   17.2627    4.6422    0.9029 O   0  0  0  0  0
    2.8328    0.7134    7.4293 H   0  0  0  0  0
    2.8492    0.4264    5.6808 H   0  0  0  0  0
    2.6368    2.0726    6.3098 H   0  0  0  0  0
    5.1535    0.3611    6.6700 H   0  0  0  0  0
    4.9403    2.0068    7.2705 H   0  0  0  0  0
    4.6599    2.8274    4.9142 H   0  0  0  0  0
    4.8767    1.1808    4.3164 H   0  0  0  0  0
    7.1673    1.1150    5.3401 H   0  0  0  0  0
    6.9481    2.7644    5.9274 H   0  0  0  0  0
    6.6726    3.5655    3.5691 H   0  0  0  0  0
    6.9075    1.9184    2.9791 H   0  0  0  0  0
    9.1891    1.8648    4.0314 H   0  0  0  0  0
    8.9421    3.5183    4.6093 H   0  0  0  0  0
    9.0164    2.6700    1.6655 H   0  0  0  0  0
   10.3301    3.4596    2.5888 H   0  0  0  0  0
    6.9806    6.0010    0.8984 H   0  0  0  0  0
    7.4145    7.2453   -1.1989 H   0  0  0  0  0
    9.6655    7.2357   -2.2022 H   0  0  0  0  0
   11.0812    4.7115    0.9849 H   0  0  0  0  0
   12.5633    6.4549   -0.4337 H   0  0  0  0  0
   11.9559    6.8147   -2.0311 H   0  0  0  0  0
   12.0425    4.4561   -2.7256 H   0  0  0  0  0
   12.3615    3.9445   -1.0583 H   0  0  0  0  0
   16.4923    4.9276   -1.6480 H   0  0  0  0  0
   16.6064    3.2193   -1.3016 H   0  0  0  0  0
   15.3640    5.3308    0.5627 H   0  0  0  0  0
   14.2542    3.1148    0.8560 H   0  0  0  0  0
   15.2606    3.5364    2.2612 H   0  0  0  0  0
   13.7692   -0.3860    0.8657 H   0  0  0  0  0
   16.2265   -1.5499    2.9037 H   0  0  0  0  0
   17.3154   -2.1585    1.6717 H   0  0  0  0  0
   15.2913   -2.5005    0.1132 H   0  0  0  0  0
   16.3510   -5.4934    1.6219 H   0  0  0  0  0
   13.7704   -2.0025    2.5726 H   0  0  0  0  0
   13.1784   -2.6427    1.2292 H   0  0  0  0  0
   17.6763    3.7618    1.0019 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  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 50  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 16 57  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 58  1  0  0  0
 20 59  1  0  0  0
 21 34  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  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 63  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 67  1  0  0  0
 33 68  1  0  0  0
 33 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3577168

>  <PubChem CID>
122177514

>  <Formula>
C22H36NO10P

>  <Molecular Weight>
505.501000

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

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

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

>  <Isomeric SMILES>
CCCCCCCOC1=CC=CC(=C1)CCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

>  <InChI Std. ID>
InChI=1S/C22H36NO10P/c1-2-3-4-5-6-12-30-19-9-7-8-17(13-19)10-11-21(25)31-14-18(24)15-32-34(28,29)33-16-20(23)22(26)27/h7-9,13,18,20,24H,2-6,10-12,14-16,23H2,1H3,(H,26,27)(H,28,29)/t18-,20+/m1/s1

>  <InChI Key>
GVRQXJPLWSCEMT-QUCCMNQESA-N

