9952407
  -OEChem-04292400092D

 69 69  0     0  0  0  0  0  0999 V2000
    7.7331    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0632   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9851   -5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738   -5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526   -6.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512   -7.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398   -7.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413   -6.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3092   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -8.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5492   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6720    8.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    8.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  1  0  0  0  0
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  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 60  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  5 30  1  0  0  0  0
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  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
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 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 63  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9952407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAYyBoLABgCIAiFSEACCCAAgIAAIiIEOjIgNJjKGsRuEcCtk1hGLuAe42JKOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-hydroxy-3-methoxy-phenyl)methyl]hexadecanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-hydroxy-3-methoxyphenyl)methyl]hexadecanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-hydroxy-3-methoxyphenyl)methyl]hexadecanamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-hydroxy-3-methoxyphenyl)methyl]hexadecanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-methoxy-4-oxidanyl-phenyl)methyl]hexadecanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-vanillylpalmitamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(27)25-20-21-17-18-22(26)23(19-21)28-2/h17-19,26H,3-16,20H2,1-2H3,(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SGEUEXJZQFSBNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
391.30864417

> <PUBCHEM_MOLECULAR_FORMULA>
C24H41NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
391.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.30864417

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$
