
 CHEMBL92452

 66 67  0  0  0  0  0  0  0  0999 V2000
   12.0928    6.4722   -9.4727 C   0  0  0  0  0
   11.2676    5.7128   -8.4457 C   0  0  0  0  0
   11.0375    6.5468   -7.1859 C   0  0  0  0  0
   10.2004    5.7859   -6.1553 C   0  0  0  0  0
    9.9861    6.6229   -4.8936 C   0  0  0  0  0
    9.1442    5.8792   -3.8548 C   0  0  0  0  0
    9.0046    6.7035   -2.5755 C   0  0  0  0  0
    8.3665    5.8908   -1.4725 C   0  0  0  0  0
    7.1683    5.6107   -1.5077 O   0  0  0  0  0
    9.1026    5.4308   -0.4245 N   0  0  0  0  0
   10.5328    5.5311   -0.0888 C   0  0  0  0  0
   11.4105    4.7677   -1.1036 C   0  0  0  0  0
   12.8928    4.7567   -0.8237 C   0  0  0  0  0
   13.4161    4.1551    0.3253 C   0  0  0  0  0
   14.7960    4.1425    0.5463 C   0  0  0  0  0
   15.6709    4.7295   -0.3700 C   0  0  0  0  0
   15.1571    5.3060   -1.5280 C   0  0  0  0  0
   13.7776    5.3271   -1.7483 C   0  0  0  0  0
   16.9971    4.6219   -0.0608 O   0  0  0  0  0
   17.8684    5.6691   -0.4912 C   0  0  0  0  0
   17.9325    6.7621    0.5471 C   0  0  0  0  0
   18.8333    6.6657    1.6173 C   0  0  0  0  0
   18.8924    7.6688    2.5853 C   0  0  0  0  0
   18.0442    8.7712    2.4997 C   0  0  0  0  0
   17.1369    8.8720    1.4467 C   0  0  0  0  0
   17.0787    7.8716    0.4751 C   0  0  0  0  0
   10.9929    6.9778    0.1778 C   0  0  0  0  0
   11.9768    6.9757    1.2040 O   0  0  0  0  0
   12.9031    8.2695    1.3280 P   0  0  0  0  0
   13.5760    8.7589    0.0940 O   0  0  0  0  0
   11.9846    9.3322    2.0836 O   0  0  0  0  0
   13.9262    7.8963    2.4936 O   0  0  0  0  0
   12.2443    5.8587  -10.3663 H   0  0  0  0  0
   13.0764    6.7344   -9.0700 H   0  0  0  0  0
   11.5887    7.3954   -9.7762 H   0  0  0  0  0
   11.7848    4.7816   -8.1867 H   0  0  0  0  0
   10.3048    5.4369   -8.8911 H   0  0  0  0  0
   10.5297    7.4819   -7.4521 H   0  0  0  0  0
   12.0044    6.8192   -6.7453 H   0  0  0  0  0
   10.7056    4.8486   -5.8921 H   0  0  0  0  0
    9.2300    5.5201   -6.5914 H   0  0  0  0  0
    9.4922    7.5666   -5.1552 H   0  0  0  0  0
   10.9612    6.8783   -4.4604 H   0  0  0  0  0
    9.5995    4.9067   -3.6342 H   0  0  0  0  0
    8.1493    5.6657   -4.2653 H   0  0  0  0  0
    8.3672    7.5776   -2.7558 H   0  0  0  0  0
    9.9725    7.0949   -2.2685 H   0  0  0  0  0
    8.5275    4.8963    0.2185 H   0  0  0  0  0
   10.6098    4.9915    0.8652 H   0  0  0  0  0
   11.2539    5.1765   -2.1053 H   0  0  0  0  0
   11.0692    3.7252   -1.1645 H   0  0  0  0  0
   12.7607    3.6860    1.0551 H   0  0  0  0  0
   15.1939    3.6674    1.4400 H   0  0  0  0  0
   15.7958    5.7241   -2.2976 H   0  0  0  0  0
   13.4034    5.7841   -2.6626 H   0  0  0  0  0
   17.6364    6.0737   -1.4809 H   0  0  0  0  0
   18.8655    5.2243   -0.5998 H   0  0  0  0  0
   19.4967    5.8072    1.6994 H   0  0  0  0  0
   19.6019    7.5900    3.4052 H   0  0  0  0  0
   18.0919    9.5531    3.2532 H   0  0  0  0  0
   16.4735    9.7316    1.3782 H   0  0  0  0  0
   16.3626    7.9687   -0.3395 H   0  0  0  0  0
   10.1556    7.5914    0.5273 H   0  0  0  0  0
   11.4016    7.4400   -0.7257 H   0  0  0  0  0
   11.8503    9.0617    3.0093 H   0  0  0  0  0
   14.7207    7.4558    2.1297 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 27  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 27 63  1  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92452

>  <PubChem CID>
44325214

>  <Formula>
C24H34NO6P

>  <Molecular Weight>
463.511000

>  <IUPAC Name>
[2-(octanoylamino)-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)COP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCC(=O)NC(CC1=CC=C(C=C1)OCC2=CC=CC=C2)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C24H34NO6P/c1-2-3-4-5-9-12-24(26)25-22(19-31-32(27,28)29)17-20-13-15-23(16-14-20)30-18-21-10-7-6-8-11-21/h6-8,10-11,13-16,22H,2-5,9,12,17-19H2,1H3,(H,25,26)(H2,27,28,29)

>  <InChI Key>
KVCPOUHIDCPFLV-UHFFFAOYSA-N

