12620
  -OEChem-04262407462D

 69 68  0     0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9326   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   16.7919    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9948    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    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
    6.4685   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5239    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7269    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5929   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2560    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3249   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.1220   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8995   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1264    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2795    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 69  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
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 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 43  1  0  0  0  0
 12 14  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 16  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 18  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 20  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 21  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 22  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
docosan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-docosanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
docosan-1-ol

> <PUBCHEM_IUPAC_NAME>
docosan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
docosan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
docosan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NOPFSRXAKWQILS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
10.5

> <PUBCHEM_EXACT_MASS>
326.354866087

> <PUBCHEM_MOLECULAR_FORMULA>
C22H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
326.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCCCCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.354866087

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$