165753
  -OEChem-04262411132D

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    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7297   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9258   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7919    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8637    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8608   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6579   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 61  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
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  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8 11  1  0  0  0  0
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 16 49  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 55  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hexadecoxypropan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-hexadecoxy-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hexadecoxypropan-1-ol

> <PUBCHEM_IUPAC_NAME>
3-hexadecoxypropan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hexadecoxypropan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cetyloxypropan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h20H,2-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YDCSFYSJEYSCBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
300.302830514

> <PUBCHEM_MOLECULAR_FORMULA>
C19H40O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCOCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCOCCCO

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.302830514

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$