
 CHEMBL92593

 96 96  0  0  0  0  0  0  0  0999 V2000
    9.8917   -2.0996    5.0198 C   0  0  0  0  0
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    8.5081    3.3574    2.0437 C   0  0  0  0  0
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    9.5279    9.6577    1.2206 H   0  0  0  0  0
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   12.2138    8.3159    0.5917 H   0  0  0  0  0
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   11.6643   11.0998    1.7556 H   0  0  0  0  0
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   14.0053   12.4107    2.1000 H   0  0  0  0  0
   14.4132   11.8522    0.4799 H   0  0  0  0  0
   16.2899   10.4247    1.6697 H   0  0  0  0  0
   15.9928   11.4355    3.0639 H   0  0  0  0  0
   16.7857   13.4000    2.0090 H   0  0  0  0  0
   16.4617   12.8234    0.3964 H   0  0  0  0  0
   19.6967   11.1867    0.2587 H   0  0  0  0  0
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   17.2771    9.3136   -0.6003 H   0  0  0  0  0
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   17.1857    7.7702   -5.1467 H   0  0  0  0  0
   13.6925   10.1897   -4.4585 H   0  0  0  0  0
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   13.7200    8.9229   -7.7373 H   0  0  0  0  0
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   14.2770   13.2418   -8.7752 H   0  0  0  0  0
   17.0236   12.0137   -9.2236 H   0  0  0  0  0
   15.8366   12.3968  -10.4835 H   0  0  0  0  0
   16.5183   10.7686  -10.3804 H   0  0  0  0  0
   18.4613   13.3400   -1.5689 H   0  0  0  0  0
   16.7682   12.8365   -1.7269 H   0  0  0  0  0
   18.1094   15.5100   -4.5677 H   0  0  0  0  0
   17.3956   12.2334   -5.9850 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL92593

>  <PubChem CID>
44325364

>  <Formula>
C32H56NO6P

>  <Molecular Weight>
581.775000

>  <IUPAC Name>
[(2S)-3-[4-(3-methylbutoxy)phenyl]-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate

>  <XlogP>
8.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C32H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(34)33-30(27-39-40(35,36)37)26-29-20-22-31(23-21-29)38-25-24-28(2)3/h11-12,20-23,28,30H,4-10,13-19,24-27H2,1-3H3,(H,33,34)(H2,35,36,37)/b12-11-/t30-/m0/s1

>  <InChI Key>
IZCBSRVXYMBWHV-NRESKRBGSA-N

