
 CHEMBL182446

104105  0  0  0  0  0  0  0  0999 V2000
   19.9522   -5.6187   -3.0128 C   0  0  0  0  0
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   18.2705   -3.7850   -2.6191 C   0  0  0  0  0
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   13.3877    4.3411   -1.6894 C   0  0  0  0  0
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   17.1962   10.3304    0.7837 C   0  0  0  0  0
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   19.5024   10.6030    1.3757 O   0  0  0  0  0
   18.5559   12.3861    0.4317 N   0  0  0  0  0
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   16.2724   19.2591   -6.5590 N   0  0  0  0  0
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   12.7451    4.9853   -2.3011 H   0  0  0  0  0
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   14.2223    6.2068    0.1127 H   0  0  0  0  0
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   19.4887   12.7665    0.5540 H   0  0  0  0  0
   18.1606   14.1386   -0.5266 H   0  0  0  0  0
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   19.2800   14.1341   -3.2293 H   0  0  0  0  0
   18.7715   15.6436   -5.1105 H   0  0  0  0  0
   14.6081   14.5910   -4.8368 H   0  0  0  0  0
   15.0937   13.1109   -2.9496 H   0  0  0  0  0
   14.5617   16.6692   -5.5083 H   0  0  0  0  0
   15.0435   17.1141   -7.1314 H   0  0  0  0  0
   16.9813   21.1642   -6.9068 H   0  0  0  0  0
   17.1642   21.7840   -4.4935 H   0  0  0  0  0
   15.6842   17.8588   -3.5332 H   0  0  0  0  0
   17.4058   18.3043   -2.0803 H   0  0  0  0  0
   17.0488   19.3554   -0.7331 H   0  0  0  0  0
   18.8553   20.9239   -1.3795 H   0  0  0  0  0
   19.2215   19.9465   -2.8102 H   0  0  0  0  0
   21.6405   18.8349   -0.4100 H   0  0  0  0  0
   21.0987   20.5214   -0.5560 H   0  0  0  0  0
   21.4281   19.5445   -2.0249 H   0  0  0  0  0
   16.3824   13.4960    1.3131 H   0  0  0  0  0
   15.5661   12.6470   -0.0066 H   0  0  0  0  0
   14.5363   15.9455    1.8442 H   0  0  0  0  0
   12.9164   16.3633   -0.8599 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL182446

>  <PubChem CID>
44392795

>  <Formula>
C36H57N2O8P

>  <Molecular Weight>
676.832000

>  <IUPAC Name>
[(2R)-3-[4-[[4-(2-methoxyethoxy)pyridin-2-yl]methoxy]phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

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

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC1=CC=C(C=C1)OCC2=NC=CC(=C2)OCCOC)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C36H57N2O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(39)38-33(30-46-47(40,41)42)27-31-19-21-34(22-20-31)45-29-32-28-35(23-24-37-32)44-26-25-43-2/h10-11,19-24,28,33H,3-9,12-18,25-27,29-30H2,1-2H3,(H,38,39)(H2,40,41,42)/b11-10-/t33-/m1/s1

>  <InChI Key>
CSFMYMIHKKPMPF-NFYUYZAESA-N

