
 CHEMBL328474

 86 86  0  0  0  0  0  0  0  0999 V2000
   10.1067   -3.9422    5.2274 C   0  0  0  0  0
    9.4707   -3.0841    4.1455 C   0  0  0  0  0
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    9.1926    1.5331    2.1129 C   0  0  0  0  0
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    9.1437    3.8344    1.0662 C   0  0  0  0  0
    9.6646    5.2386    1.1697 C   0  0  0  0  0
   10.5889    5.7525    0.3440 C   0  0  0  0  0
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   19.6327   11.2481    1.8365 O   0  0  0  0  0
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    8.3805   -3.1167    4.2544 H   0  0  0  0  0
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   10.9041    0.6871    3.1204 H   0  0  0  0  0
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   10.7974    2.9745    2.1570 H   0  0  0  0  0
    9.4182    3.4024    3.1691 H   0  0  0  0  0
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    9.2663    5.8450    1.9809 H   0  0  0  0  0
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   10.5582    7.7271    1.1947 H   0  0  0  0  0
   11.0274    7.6476   -0.5006 H   0  0  0  0  0
   13.1905    6.5478    0.1440 H   0  0  0  0  0
   12.7185    6.6011    1.8430 H   0  0  0  0  0
   12.6290    9.0869    1.7692 H   0  0  0  0  0
   13.0191    9.0627    0.0482 H   0  0  0  0  0
   15.2032    7.9488    0.5584 H   0  0  0  0  0
   14.8361    8.0069    2.2846 H   0  0  0  0  0
   14.7863   10.4661    2.2570 H   0  0  0  0  0
   14.9134   10.4879    0.5002 H   0  0  0  0  0
   17.1791    9.3323    0.7112 H   0  0  0  0  0
   17.0620    9.4999    2.4511 H   0  0  0  0  0
   17.2026   11.8729    2.3948 H   0  0  0  0  0
   16.6912   11.9848    0.7347 H   0  0  0  0  0
   20.1050   11.5388   -0.4015 H   0  0  0  0  0
   19.0995   11.8082   -2.3190 H   0  0  0  0  0
   16.4794   10.6577   -1.2641 H   0  0  0  0  0
   17.8763    9.6508   -1.5496 H   0  0  0  0  0
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   14.8002   10.0485   -8.8864 H   0  0  0  0  0
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   17.9952   16.1653   -3.4796 H   0  0  0  0  0
   15.3119   14.6179   -4.8864 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL328474

>  <PubChem CID>
11512311

>  <Formula>
C30H48NO6P

>  <Molecular Weight>
549.689000

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

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C30H48NO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(32)31-28(26-37-38(33,34)35)25-27-20-22-29(23-21-27)36-24-4-2/h2,11-12,20-23,28H,3,5-10,13-19,24-26H2,1H3,(H,31,32)(H2,33,34,35)/b12-11-/t28-/m0/s1

>  <InChI Key>
DYEIZFCEKFBLDA-BMMGBYBSSA-N

