
 CHEMBL313413

 98100  0  0  0  0  0  0  0  0999 V2000
    4.6947    2.3270    7.4405 C   0  0  0  0  0
    4.0216    3.6511    7.1148 C   0  0  0  0  0
    5.0417    4.6972    6.6701 C   0  0  0  0  0
    4.3717    6.0307    6.3319 C   0  0  0  0  0
    5.4040    7.0440    5.8355 C   0  0  0  0  0
    4.7531    8.3683    5.4288 C   0  0  0  0  0
    5.7701    9.4264    4.9853 C   0  0  0  0  0
    6.5367    9.0337    3.7200 C   0  0  0  0  0
    7.5267   10.0901    3.3205 C   0  0  0  0  0
    8.8335   10.0109    3.6163 C   0  0  0  0  0
    9.8538   11.0370    3.2156 C   0  0  0  0  0
   11.1687   10.3734    2.7970 C   0  0  0  0  0
   12.2149   11.4144    2.3991 C   0  0  0  0  0
   13.5601   10.7575    2.0842 C   0  0  0  0  0
   14.6025   11.8039    1.6953 C   0  0  0  0  0
   15.9602   11.1659    1.3932 C   0  0  0  0  0
   16.9776   12.2397    1.0127 C   0  0  0  0  0
   18.3185   11.6685    0.6074 C   0  0  0  0  0
   18.4516   10.5089    0.2142 O   0  0  0  0  0
   19.4225   12.4703    0.6183 N   0  0  0  0  0
   19.5864   13.8847    1.0169 C   0  0  0  0  0
   21.0761   14.1319    1.3585 C   0  0  0  0  0
   21.4462   15.5208    1.8280 C   0  0  0  0  0
   20.6127   16.2744    2.6649 C   0  0  0  0  0
   20.9677   17.5718    3.0470 C   0  0  0  0  0
   22.1636   18.1294    2.6034 C   0  0  0  0  0
   23.0401   17.3591    1.8436 C   0  0  0  0  0
   22.6834   16.0659    1.4541 C   0  0  0  0  0
   22.5920   19.3826    2.9387 O   0  0  0  0  0
   21.6229   20.4386    2.7726 C   0  0  0  0  0
   22.0489   21.6109    3.6836 C   0  0  0  0  0
   22.8459   22.4690    2.7504 C   0  0  0  0  0
   23.6837   23.5229    3.0757 C   0  0  0  0  0
   24.2965   24.2268    2.0366 C   0  0  0  0  0
   24.0543   23.8804    0.6992 C   0  0  0  0  0
   23.2016   22.8208    0.3815 C   0  0  0  0  0
   22.6117   22.1176    1.4189 C   0  0  0  0  0
   21.6439   20.9770    1.3230 C   0  0  0  0  0
   19.0886   14.8443   -0.0861 C   0  0  0  0  0
   17.6695   14.8485   -0.0855 O   0  0  0  0  0
   16.9215   15.7388   -1.1742 P   0  0  0  0  0
   17.1165   17.2115   -1.0921 O   0  0  0  0  0
   17.2442   15.0536   -2.5743 O   0  0  0  0  0
   15.3890   15.3241   -0.9954 O   0  0  0  0  0
    3.9492    1.5885    7.7513 H   0  0  0  0  0
    5.4175    2.4443    8.2542 H   0  0  0  0  0
    5.2228    1.9302    6.5672 H   0  0  0  0  0
    3.4805    4.0088    7.9983 H   0  0  0  0  0
    3.2817    3.4923    6.3218 H   0  0  0  0  0
    5.5837    4.3259    5.7914 H   0  0  0  0  0
    5.7832    4.8506    7.4638 H   0  0  0  0  0
    3.8605    6.4249    7.2183 H   0  0  0  0  0
    3.6096    5.8741    5.5589 H   0  0  0  0  0
    5.9332    6.6088    4.9813 H   0  0  0  0  0
    6.1483    7.2255    6.6205 H   0  0  0  0  0
    4.1895    8.7677    6.2810 H   0  0  0  0  0
    4.0298    8.1954    4.6230 H   0  0  0  0  0
    6.4741    9.6156    5.8060 H   0  0  0  0  0
    5.2359   10.3687    4.8084 H   0  0  0  0  0
    5.8381    8.8736    2.8903 H   0  0  0  0  0
    7.0641    8.0853    3.8687 H   0  0  0  0  0
    7.1419   10.9417    2.7644 H   0  0  0  0  0
    9.1958    9.1646    4.1969 H   0  0  0  0  0
   10.0372   11.6968    4.0719 H   0  0  0  0  0
    9.4752   11.6591    2.3955 H   0  0  0  0  0
   10.9944    9.6877    1.9585 H   0  0  0  0  0
   11.5557    9.7704    3.6285 H   0  0  0  0  0
   12.3441   12.1376    3.2137 H   0  0  0  0  0
   11.8613   11.9733    1.5240 H   0  0  0  0  0
   13.4372   10.0362    1.2675 H   0  0  0  0  0
   13.9111   10.1992    2.9606 H   0  0  0  0  0
   14.7129   12.5326    2.5076 H   0  0  0  0  0
   14.2531   12.3561    0.8139 H   0  0  0  0  0
   15.8520   10.4415    0.5768 H   0  0  0  0  0
   16.3205   10.6101    2.2673 H   0  0  0  0  0
   17.0966   12.9358    1.8471 H   0  0  0  0  0
   16.5850   12.7785    0.1458 H   0  0  0  0  0
   20.2376   11.9810    0.2640 H   0  0  0  0  0
   18.9761   14.0227    1.9154 H   0  0  0  0  0
   21.6733   13.8871    0.4686 H   0  0  0  0  0
   21.3894   13.4242    2.1377 H   0  0  0  0  0
   19.6727   15.8719    3.0336 H   0  0  0  0  0
   20.3057   18.1172    3.7119 H   0  0  0  0  0
   24.0002   17.7713    1.5436 H   0  0  0  0  0
   23.3836   15.4905    0.8504 H   0  0  0  0  0
   20.6194   20.1084    3.0568 H   0  0  0  0  0
   22.6471   21.2777    4.5369 H   0  0  0  0  0
   21.1743   22.1737    4.0267 H   0  0  0  0  0
   23.8623   23.7979    4.1100 H   0  0  0  0  0
   24.9621   25.0553    2.2667 H   0  0  0  0  0
   24.5331   24.4453   -0.0969 H   0  0  0  0  0
   23.0080   22.5603   -0.6539 H   0  0  0  0  0
   21.9776   20.2300    0.5977 H   0  0  0  0  0
   20.6601   21.3677    1.0418 H   0  0  0  0  0
   19.4528   14.5256   -1.0686 H   0  0  0  0  0
   19.4176   15.8717    0.0898 H   0  0  0  0  0
   16.7888   14.1961   -2.6500 H   0  0  0  0  0
   14.9324   15.9630   -0.4165 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  4  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 52  1  0  0  0
  4 53  1  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  5 55  1  0  0  0
  6  7  1  0  0  0
  6 56  1  0  0  0
  6 57  1  0  0  0
  7  8  1  0  0  0
  7 58  1  0  0  0
  7 59  1  0  0  0
  8  9  1  0  0  0
  8 60  1  0  0  0
  8 61  1  0  0  0
  9 10  2  0  0  0
  9 62  1  0  0  0
 10 11  1  0  0  0
 10 63  1  0  0  0
 11 12  1  0  0  0
 11 64  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 71  1  0  0  0
 15 16  1  0  0  0
 15 72  1  0  0  0
 15 73  1  0  0  0
 16 17  1  0  0  0
 16 74  1  0  0  0
 16 75  1  0  0  0
 17 18  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 78  1  0  0  0
 21 39  1  0  0  0
 21 22  1  0  0  0
 21 79  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 82  1  0  0  0
 25 26  2  0  0  0
 25 83  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
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 29 30  1  0  0  0
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 31 32  1  0  0  0
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 32 37  1  0  0  0
 32 33  2  0  0  0
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 37 38  1  0  0  0
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 38 94  1  0  0  0
 39 40  1  0  0  0
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 40 41  1  0  0  0
 41 44  1  0  0  0
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 41 42  2  0  0  0
 43 97  1  0  0  0
 44 98  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313413

>  <PubChem CID>
44325401

>  <Formula>
C36H54NO6P

>  <Molecular Weight>
627.803000

>  <IUPAC Name>
[(2R)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

>  <XlogP>
9.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)OC2CC3=CC=CC=C3C2)COP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC1=CC=C(C=C1)OC2CC3=CC=CC=C3C2)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C36H54NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-36(38)37-33(29-42-44(39,40)41)26-30-22-24-34(25-23-30)43-35-27-31-19-17-18-20-32(31)28-35/h9-10,17-20,22-25,33,35H,2-8,11-16,21,26-29H2,1H3,(H,37,38)(H2,39,40,41)/b10-9-/t33-/m1/s1

>  <InChI Key>
BOXVNLGAMFTXKL-KJINXXHRSA-N

