
 CHEMBL441066

 90 91  0  0  0  0  0  0  0  0999 V2000
   16.5641   18.1141   13.2841 C   0  0  0  0  0
   15.6181   16.9742   12.9429 C   0  0  0  0  0
   15.5415   16.7385   11.4344 C   0  0  0  0  0
   14.5829   15.5937   11.1029 C   0  0  0  0  0
   14.5066   15.3436    9.5961 C   0  0  0  0  0
   13.5311   14.2098    9.2740 C   0  0  0  0  0
   13.4511   13.9550    7.7694 C   0  0  0  0  0
   12.4673   12.8283    7.4442 C   0  0  0  0  0
   12.4298   12.5589    5.9400 C   0  0  0  0  0
   11.4705   11.4182    5.5868 C   0  0  0  0  0
   11.3905   11.1413    4.0799 C   0  0  0  0  0
   12.7314   10.6968    3.4952 C   0  0  0  0  0
   12.6485   10.4002    1.9982 C   0  0  0  0  0
   13.9864    9.9192    1.4287 C   0  0  0  0  0
   15.0922   10.9725    1.4914 C   0  0  0  0  0
   16.3801   10.3914    0.9529 C   0  0  0  0  0
   16.6009   10.3256   -0.2520 O   0  0  0  0  0
   17.2307    9.9214    1.9246 N   0  0  0  0  0
   18.4839    9.1905    1.6707 C   0  0  0  0  0
   18.1990    7.6915    1.4347 C   0  0  0  0  0
   19.4107    6.7850    1.3557 C   0  0  0  0  0
   20.5630    6.9945    2.1281 C   0  0  0  0  0
   21.6803    6.1631    1.9946 C   0  0  0  0  0
   21.6555    5.0988    1.0984 C   0  0  0  0  0
   20.4863    4.8292    0.3894 C   0  0  0  0  0
   19.3740    5.6667    0.5116 C   0  0  0  0  0
   22.6942    4.2373    0.8850 O   0  0  0  0  0
   24.0084    4.8069    0.9326 C   0  0  0  0  0
   24.7603    4.3860    2.1746 C   0  0  0  0  0
   24.6595    3.0761    2.6660 C   0  0  0  0  0
   25.4053    2.6724    3.7746 C   0  0  0  0  0
   26.2658    3.5710    4.4010 C   0  0  0  0  0
   26.3801    4.8741    3.9203 C   0  0  0  0  0
   25.6351    5.2793    2.8104 C   0  0  0  0  0
   19.3581    9.7970    0.5553 C   0  0  0  0  0
   19.6586   11.1513    0.8700 O   0  0  0  0  0
   20.5378   11.9382   -0.2054 P   0  0  0  0  0
   21.8696   11.3459   -0.5141 O   0  0  0  0  0
   19.5784   12.1756   -1.4523 O   0  0  0  0  0
   20.6717   13.4093    0.3984 O   0  0  0  0  0
   16.6132   18.2532   14.3687 H   0  0  0  0  0
   16.2240   19.0533   12.8364 H   0  0  0  0  0
   17.5761   17.9066   12.9222 H   0  0  0  0  0
   14.6208   17.2055   13.3350 H   0  0  0  0  0
   15.9599   16.0614   13.4445 H   0  0  0  0  0
   16.5410   16.5062   11.0471 H   0  0  0  0  0
   15.2062   17.6556   10.9348 H   0  0  0  0  0
   13.5831   15.8310   11.4862 H   0  0  0  0  0
   14.9144   14.6790   11.6092 H   0  0  0  0  0
   15.5036   15.0920    9.2140 H   0  0  0  0  0
   14.1866   16.2602    9.0859 H   0  0  0  0  0
   12.5349   14.4619    9.6568 H   0  0  0  0  0
   13.8521   13.2935    9.7842 H   0  0  0  0  0
   14.4471   13.6954    7.3897 H   0  0  0  0  0
   13.1397   14.8726    7.2554 H   0  0  0  0  0
   11.4652   13.0958    7.7989 H   0  0  0  0  0
   12.7675   11.9149    7.9720 H   0  0  0  0  0
   13.4459   12.3130    5.6140 H   0  0  0  0  0
   12.1288   13.4689    5.4072 H   0  0  0  0  0
   10.4652   11.6673    5.9476 H   0  0  0  0  0
   11.7771   10.5032    6.1082 H   0  0  0  0  0
   11.0382   12.0406    3.5603 H   0  0  0  0  0
   10.6413   10.3591    3.9068 H   0  0  0  0  0
   13.0872    9.8066    4.0275 H   0  0  0  0  0
   13.4667   11.4887    3.6545 H   0  0  0  0  0
   12.3170   11.2943    1.4567 H   0  0  0  0  0
   11.8948    9.6229    1.8232 H   0  0  0  0  0
   13.8340    9.6265    0.3819 H   0  0  0  0  0
   14.3045    9.0106    1.9554 H   0  0  0  0  0
   15.2631   11.3213    2.5145 H   0  0  0  0  0
   14.8313   11.8540    0.8949 H   0  0  0  0  0
   16.9208    9.9632    2.8871 H   0  0  0  0  0
   19.0274    9.3120    2.6154 H   0  0  0  0  0
   17.6116    7.5925    0.5117 H   0  0  0  0  0
   17.5605    7.3136    2.2446 H   0  0  0  0  0
   20.6253    7.8138    2.8393 H   0  0  0  0  0
   22.5526    6.3602    2.6102 H   0  0  0  0  0
   20.4455    3.9720   -0.2778 H   0  0  0  0  0
   18.4818    5.4414   -0.0694 H   0  0  0  0  0
   23.9981    5.8979    0.8115 H   0  0  0  0  0
   24.5550    4.4137    0.0667 H   0  0  0  0  0
   23.9979    2.3609    2.1808 H   0  0  0  0  0
   25.3180    1.6539    4.1438 H   0  0  0  0  0
   26.8512    3.2537    5.2599 H   0  0  0  0  0
   27.0567    5.5729    4.4055 H   0  0  0  0  0
   25.7489    6.2964    2.4417 H   0  0  0  0  0
   18.8742    9.7420   -0.4237 H   0  0  0  0  0
   20.3069    9.2583    0.4748 H   0  0  0  0  0
   18.7304   12.5702   -1.1801 H   0  0  0  0  0
   21.5965   13.5577    0.6713 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  6 53  1  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  8 57  1  0  0  0
  9 10  1  0  0  0
  9 58  1  0  0  0
  9 59  1  0  0  0
 10 11  1  0  0  0
 10 60  1  0  0  0
 10 61  1  0  0  0
 11 12  1  0  0  0
 11 62  1  0  0  0
 11 63  1  0  0  0
 12 13  1  0  0  0
 12 64  1  0  0  0
 12 65  1  0  0  0
 13 14  1  0  0  0
 13 66  1  0  0  0
 13 67  1  0  0  0
 14 15  1  0  0  0
 14 68  1  0  0  0
 14 69  1  0  0  0
 15 16  1  0  0  0
 15 70  1  0  0  0
 15 71  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 72  1  0  0  0
 19 35  1  0  0  0
 19 20  1  0  0  0
 19 73  1  0  0  0
 20 21  1  0  0  0
 20 74  1  0  0  0
 20 75  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 76  1  0  0  0
 23 24  2  0  0  0
 23 77  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 78  1  0  0  0
 26 79  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 80  1  0  0  0
 28 81  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 82  1  0  0  0
 31 32  2  0  0  0
 31 83  1  0  0  0
 32 33  1  0  0  0
 32 84  1  0  0  0
 33 34  2  0  0  0
 33 85  1  0  0  0
 34 86  1  0  0  0
 35 36  1  0  0  0
 35 87  1  0  0  0
 35 88  1  0  0  0
 36 37  1  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 89  1  0  0  0
 40 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL441066

>  <PubChem CID>
44325421

>  <Formula>
C32H50NO6P

>  <Molecular Weight>
575.727000

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

>  <XlogP>
8.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C32H50NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-32(34)33-30(27-39-40(35,36)37)25-28-21-23-31(24-22-28)38-26-29-18-15-14-16-19-29/h14-16,18-19,21-24,30H,2-13,17,20,25-27H2,1H3,(H,33,34)(H2,35,36,37)

>  <InChI Key>
ITPYKLVUHMGBBT-UHFFFAOYSA-N

