102326455
  -OEChem-04282423122D

 61 61  0     0  0  0  0  0  0999 V2000
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 54  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 21 23  2  0  0  0  0
 21 58  1  0  0  0  0
 22 24  2  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102326455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADADBmAQyAILAAACIAiFSEACCAAAgAAAIiIEIBIgIIDKAkRGEIAhglgCIiAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzylpentadecanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(phenylmethyl)pentadecanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzylpentadecanamide

> <PUBCHEM_IUPAC_NAME>
N-benzylpentadecanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(phenylmethyl)pentadecanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzylpentadecanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-22(24)23-20-21-17-14-13-15-18-21/h13-15,17-18H,2-12,16,19-20H2,1H3,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
CBYQHFBHSMAGBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
331.287514804

> <PUBCHEM_MOLECULAR_FORMULA>
C22H37NO

> <PUBCHEM_MOLECULAR_WEIGHT>
331.5

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

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

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.287514804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$
