
 CHEMBL360064

 91 92  0  0  0  0  0  0  0  0999 V2000
   -0.3669    1.6198    0.9076 C   0  0  0  0  0
    1.1342    1.4505    1.0776 C   0  0  0  0  0
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    3.3774    2.6052    1.1040 C   0  0  0  0  0
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    5.6219    3.7578    1.1509 C   0  0  0  0  0
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    8.5838    6.2636    1.1990 C   0  0  0  0  0
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   17.4727    9.6824    1.5219 O   0  0  0  0  0
   16.7713    9.9574   -0.5723 N   0  0  0  0  0
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    1.4963    3.4864    1.6981 H   0  0  0  0  0
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    3.7502    1.9156    0.3370 H   0  0  0  0  0
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   10.3830    8.0973    2.1532 H   0  0  0  0  0
   10.5728    7.9591    0.4048 H   0  0  0  0  0
   12.7075    6.6818    0.7458 H   0  0  0  0  0
   12.5303    6.8568    2.4951 H   0  0  0  0  0
   12.5908    9.3412    2.2708 H   0  0  0  0  0
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   14.8579    7.8814    0.8196 H   0  0  0  0  0
   14.7883    8.2473    2.5288 H   0  0  0  0  0
   15.1527   10.5554    2.2358 H   0  0  0  0  0
   14.5027   10.5800    0.6221 H   0  0  0  0  0
   17.7630    9.8483   -0.7578 H   0  0  0  0  0
   16.6286   10.1360   -2.5781 H   0  0  0  0  0
   13.8833    9.4093   -1.6348 H   0  0  0  0  0
   15.1189    8.2195   -1.2883 H   0  0  0  0  0
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   12.9067    6.0588   -5.1310 H   0  0  0  0  0
   16.0280   12.3354   -1.3631 H   0  0  0  0  0
   14.4369   11.6852   -1.0776 H   0  0  0  0  0
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   16.1782   13.4286   -5.9504 H   0  0  0  0  0
   16.8250   12.8090   -3.6686 H   0  0  0  0  0
   15.6232   12.3482   -7.7991 H   0  0  0  0  0
   14.4291   12.8760   -8.9559 H   0  0  0  0  0
   12.6384   11.3799   -9.7410 H   0  0  0  0  0
   11.9790    9.0083  -10.0913 H   0  0  0  0  0
   13.1028    7.2219   -8.7528 H   0  0  0  0  0
   14.8517    7.8941   -7.1072 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL360064

>  <PubChem CID>
44392834

>  <Formula>
C32H51N2O5P

>  <Molecular Weight>
574.743000

>  <IUPAC Name>
[(3S)-3-(hexadecanoylamino)-4-[4-(pyridin-2-ylmethoxy)phenyl]butyl]phosphonic acid

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCCCCCCCC(=O)NC(CCP(=O)(O)O)CC1=CC=C(C=C1)OCC2=CC=CC=N2

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCC(=O)N[C@H](CCP(=O)(O)O)CC1=CC=C(C=C1)OCC2=CC=CC=N2

>  <InChI Std. ID>
InChI=1S/C32H51N2O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-32(35)34-29(23-25-40(36,37)38)26-28-19-21-31(22-20-28)39-27-30-17-15-16-24-33-30/h15-17,19-22,24,29H,2-14,18,23,25-27H2,1H3,(H,34,35)(H2,36,37,38)/t29-/m1/s1

>  <InChI Key>
DEJKWCWVWGRHDH-GDLZYMKVSA-N

