61429
  -OEChem-04252411562D

 68 67  0     1  0  0  0  0  0999 V2000
    7.8753    3.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933    0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    7.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3753    4.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5093    4.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651    8.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651    8.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3346    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2656    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3278    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0598    0.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    3.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9579    4.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9258    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1288    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1993    4.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9303    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8575    8.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    8.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478    8.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728    8.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 64  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 21  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61429

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEiQAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexadecan-1-ol;2-methyloxirane;oxirane

> <PUBCHEM_IUPAC_CAS_NAME>
1-hexadecanol;2-methyloxirane;oxirane

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecan-1-ol;2-methyloxirane;oxirane

> <PUBCHEM_IUPAC_NAME>
hexadecan-1-ol;2-methyloxirane;oxirane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecan-1-ol;2-methyloxirane;oxirane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene oxide;hexadecan-1-ol;propylene oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H34O.C3H6O.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-2-4-3;1-2-3-1/h17H,2-16H2,1H3;3H,2H2,1H3;1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
GTABBGRXERZUAH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
344.32904526

> <PUBCHEM_MOLECULAR_FORMULA>
C21H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
344.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCO.CC1CO1.C1CO1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCO.CC1CO1.C1CO1

> <PUBCHEM_CACTVS_TPSA>
45.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.32904526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  22  3

$$$$