14238616
  -OEChem-04282423442D

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    4.5981   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660  -10.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981  -11.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    8.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    9.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    9.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   10.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   11.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -9.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1664   10.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5464   11.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350  -11.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
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 10 12  1  0  0  0  0
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 15 58  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 63  1  0  0  0  0
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 21 70  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 77  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 82  1  0  0  0  0
 29 30  1  0  0  0  0
 29 83  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 84  1  0  0  0  0
 32 34  2  0  0  0  0
 32 85  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 86  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14238616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
25

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJiKGMRqCcCMkwBELuYeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
docosyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid docosyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
docosyl (<I>E</I>)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docosyl (E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid behenyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(34)26-24-29-23-25-30(33)31(28-29)35-2/h23-26,28,33H,3-22,27H2,1-2H3/b26-24+

> <PUBCHEM_IUPAC_INCHIKEY>
USNYNNITUQSEEV-SHHOIMCASA-N

> <PUBCHEM_XLOGP3>
12.8

> <PUBCHEM_EXACT_MASS>
502.40221020

> <PUBCHEM_MOLECULAR_FORMULA>
C32H54O4

> <PUBCHEM_MOLECULAR_WEIGHT>
502.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.40221020

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$
