
 CHEMBL91168

 92 93  0  0  0  0  0  0  0  0999 V2000
   13.0264    3.8423   11.6828 C   0  0  0  0  0
   12.2934    3.8770   10.3511 C   0  0  0  0  0
   12.4396    2.5527    9.6030 C   0  0  0  0  0
   11.7273    2.5929    8.2472 C   0  0  0  0  0
   11.8564    1.2885    7.4514 C   0  0  0  0  0
   13.2854    0.9658    7.1243 C   0  0  0  0  0
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   15.3282    1.0639    5.6641 C   0  0  0  0  0
   16.1177    2.3421    5.5140 C   0  0  0  0  0
   15.6890    3.5975    5.7360 C   0  0  0  0  0
   16.5315    4.8281    5.5500 C   0  0  0  0  0
   15.9509    5.7225    4.4508 C   0  0  0  0  0
   16.7788    6.9959    4.2657 C   0  0  0  0  0
   16.2155    7.8690    3.1411 C   0  0  0  0  0
   17.0496    9.1392    2.9494 C   0  0  0  0  0
   16.5281    9.9832    1.7817 C   0  0  0  0  0
   17.2658   11.3157    1.6444 C   0  0  0  0  0
   18.7230   11.1542    1.2569 C   0  0  0  0  0
   19.6266   11.2924    2.0744 O   0  0  0  0  0
   18.9232   10.8188   -0.0610 N   0  0  0  0  0
   20.2423   10.6269   -0.6919 C   0  0  0  0  0
   20.8906   11.9789   -1.0614 C   0  0  0  0  0
   22.1773   11.8526   -1.8513 C   0  0  0  0  0
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   25.8370   11.4426   -3.8509 O   0  0  0  0  0
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   29.2468    9.7260   -6.3333 C   0  0  0  0  0
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   29.3100   12.1326   -6.4970 C   0  0  0  0  0
   27.9977   12.2017   -6.0222 C   0  0  0  0  0
   21.1986    9.7342    0.1214 C   0  0  0  0  0
   20.5646    8.4972    0.4151 O   0  0  0  0  0
   21.3915    7.4921    1.3425 P   0  0  0  0  0
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   21.3527    8.1448    2.7964 O   0  0  0  0  0
   20.4278    6.2331    1.5237 O   0  0  0  0  0
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   12.6298    3.0511   12.3278 H   0  0  0  0  0
   12.6967    4.6951    9.7420 H   0  0  0  0  0
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   12.0268    1.7369   10.2089 H   0  0  0  0  0
   13.5069    2.3448    9.4643 H   0  0  0  0  0
   12.1240    3.4245    7.6504 H   0  0  0  0  0
   10.6614    2.8008    8.4055 H   0  0  0  0  0
   11.2683    1.3777    6.5294 H   0  0  0  0  0
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   13.8758    0.5078    7.9171 H   0  0  0  0  0
   13.2837    1.7380    5.1665 H   0  0  0  0  0
   15.4141    0.4905    4.7332 H   0  0  0  0  0
   15.7992    0.4595    6.4492 H   0  0  0  0  0
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   14.6721    3.7746    6.0802 H   0  0  0  0  0
   17.5650    4.5591    5.3026 H   0  0  0  0  0
   16.5616    5.3753    6.4995 H   0  0  0  0  0
   14.9168    5.9934    4.6988 H   0  0  0  0  0
   15.9176    5.1670    3.5051 H   0  0  0  0  0
   17.8175    6.7284    4.0362 H   0  0  0  0  0
   16.7905    7.5654    5.2036 H   0  0  0  0  0
   15.1789    8.1428    3.3727 H   0  0  0  0  0
   16.1976    7.2962    2.2069 H   0  0  0  0  0
   18.0939    8.8617    2.7656 H   0  0  0  0  0
   17.0277    9.7306    3.8725 H   0  0  0  0  0
   15.4634   10.1944    1.9393 H   0  0  0  0  0
   16.6060    9.4088    0.8519 H   0  0  0  0  0
   17.2156   11.8830    2.5807 H   0  0  0  0  0
   16.7736   11.9300    0.8811 H   0  0  0  0  0
   18.1136   10.7532   -0.6634 H   0  0  0  0  0
   19.9991   10.0824   -1.6135 H   0  0  0  0  0
   21.0669   12.5624   -0.1477 H   0  0  0  0  0
   20.1866   12.5731   -1.6598 H   0  0  0  0  0
   23.3798   12.9463   -0.4176 H   0  0  0  0  0
   25.4862   12.6618   -1.6587 H   0  0  0  0  0
   23.3892   10.4369   -4.6957 H   0  0  0  0  0
   21.3089   10.7296   -3.4893 H   0  0  0  0  0
   25.3175   11.8451   -5.8221 H   0  0  0  0  0
   25.3969   10.1153   -5.3985 H   0  0  0  0  0
   27.4180    8.8711   -5.6044 H   0  0  0  0  0
   29.7334    8.7610   -6.4491 H   0  0  0  0  0
   30.9510   10.8425   -7.0290 H   0  0  0  0  0
   29.8477   13.0449   -6.7402 H   0  0  0  0  0
   27.5263   13.1744   -5.8964 H   0  0  0  0  0
   21.5149   10.2184    1.0499 H   0  0  0  0  0
   22.1018    9.5148   -0.4585 H   0  0  0  0  0
   20.4573    8.4488    3.0270 H   0  0  0  0  0
   20.9684    5.4222    1.5166 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  5 53  1  0  0  0
  6  7  2  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL91168

>  <PubChem CID>
44325312

>  <Formula>
C34H50NO6P

>  <Molecular Weight>
599.749000

>  <IUPAC Name>
[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-(4-phenylmethoxyphenyl)propyl] dihydrogen phosphate

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C34H50NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31/h6-7,9-10,16-18,20-21,23-26,32H,2-5,8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39)/b7-6-,10-9-

>  <InChI Key>
LIVYNLRHJYRIKB-HZJYTTRNSA-N

