71359526
  -OEChem-04252404172D

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    8.9282    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1215   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 25  2  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
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 44  1  0  0  0  0
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 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
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 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
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 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 60  1  0  0  0  0
 21 23  1  0  0  0  0
 21 61  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71359526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASgmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjKENRqCOSCkwBEIqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-hexadecoxyphenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-hexadecoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-hexadecoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(3-hexadecoxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-hexadecoxyphenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-cetyloxyphenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-24-19-17-18-23(21-24)22(2)25/h17-19,21H,3-16,20H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RJYGQYHAJINOFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
360.302830514

> <PUBCHEM_MOLECULAR_FORMULA>
C24H40O2

> <PUBCHEM_MOLECULAR_WEIGHT>
360.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOC1=CC=CC(=C1)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOC1=CC=CC(=C1)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.302830514

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

$$$$