86237120
  -OEChem-04282423152D

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    2.8660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7162    5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    7.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    6.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 60  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
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  5  7  1  0  0  0  0
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  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
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  6 34  1  0  0  0  0
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  7 36  1  0  0  0  0
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 23 25  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
86237120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADADBmAQyAILAAACIAiFSEACCAAAgAAAIiIEIBIgIIDKAkRGEIAhglgCIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzylheptadecanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(phenylmethyl)heptadecanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzylheptadecanamide

> <PUBCHEM_IUPAC_NAME>
N-benzylheptadecanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(phenylmethyl)heptadecanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzylheptadecanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(26)25-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MAMOVOLEJFMGEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
359.318814931

> <PUBCHEM_MOLECULAR_FORMULA>
C24H41NO

> <PUBCHEM_MOLECULAR_WEIGHT>
359.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.318814931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$
